crambin-class1.data

LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for crambin-class1

    642 atoms
    652 bonds
   1181 angles
   1741 dihedrals
    123 impropers

  19 atom types
  39 bond types
  92 angle types
 154 dihedral types
  14 improper types

    -4.516462326    24.921899796 xlo xhi
    -1.933422685    22.266929626 ylo yhi
    -7.921999931    21.079420090 zlo zhi

Masses

   1  14.006700 # n4
   2   1.007970 # hn
   3  12.011150 # ca
   4   1.007970 # h
   5  12.011150 # c'
   6  15.999400 # o'
   7  12.011150 # c1
   8  15.999400 # oh
   9   1.007970 # ho
  10  12.011150 # c3
  11  14.006700 # n
  12  12.011150 # c2
  13  32.064000 # s1
  14  12.011150 # cr
  15  14.006700 # n2
  16  12.011150 # cp
  17  12.011150 # cg
  18  12.011150 # c-
  19  15.999400 # o-

Pair Coeffs # lj/cut/coul/long

   1   0.1669999743   3.5012320066 # n4
   2   0.0000000000   0.0000000000 # hn
   3   0.0389999952   3.8754094636 # ca
   4   0.0380000011   2.4499714540 # h
   5   0.1479999981   3.6170487995 # c'
   6   0.2280000124   2.8597848722 # o'
   7   0.0389999952   3.8754094636 # c1
   8   0.2280000124   2.8597848722 # oh
   9   0.0000000000   0.0000000000 # ho
  10   0.0389999952   3.8754094636 # c3
  11   0.1669999743   3.5012320066 # n
  12   0.0389999952   3.8754094636 # c2
  13   0.0429759086   3.3677544003 # s1
  14   0.1479999981   3.6170487995 # cr
  15   0.1669999743   3.5012320066 # n2
  16   0.1479999981   3.6170487995 # cp
  17   0.0389999952   3.8754094636 # cg
  18   0.1479999981   3.6170487995 # c-
  19   0.2280000124   2.8597848722 # o-

Bond Coeffs # harmonic

   1   356.5988     1.4700 # n4-ca
   2   457.4592     1.0260 # n4-hn
   3   283.0924     1.5200 # ca-c'
   4   322.7158     1.5260 # ca-c1
   5   340.6175     1.1050 # ca-h
   6   615.3220     1.2300 # c'-o'
   7   388.0000     1.3200 # c'-n
   8   322.7158     1.5260 # c1-c3
   9   384.0000     1.4200 # c1-oh
  10   340.6175     1.1050 # h-c1
  11   540.6336     0.9600 # oh-ho
  12   340.6175     1.1050 # h-c3
  13   377.5752     1.4600 # ca-n
  14   483.4512     1.0260 # hn-n
  15   322.7158     1.5260 # ca-c2
  16   228.0000     1.8000 # c2-s1
  17   340.6175     1.1050 # h-c2
  18   180.0000     2.0000 # s1-s1
  19   377.5752     1.4600 # n-c2
  20   322.7158     1.5260 # c2-c2
  21   384.0000     1.4200 # oh-c2
  22   322.7158     1.5260 # c1-c2
  23   322.7158     1.5260 # c3-c2
  24   322.7158     1.5260 # ca-c3
  25   388.0000     1.3200 # n-cr
  26   388.0000     1.3200 # cr-n2
  27   457.4592     1.0260 # hn-n2
  28   283.0924     1.5200 # c'-c2
  29   388.0000     1.3200 # c'-n2
  30   283.0924     1.5100 # c2-cp
  31   480.0000     1.3400 # cp-cp
  32   363.4164     1.0800 # h-cp
  33   377.5752     1.4600 # n-cg
  34   283.0924     1.5200 # c'-cg
  35   340.6175     1.1050 # h-cg
  36   400.0000     1.3700 # c'-oh
  37   384.0000     1.3700 # oh-cp
  38   283.0924     1.5200 # ca-c-
  39   540.0000     1.2500 # c--o-

Angle Coeffs # harmonic

   1    41.6000   110.0000 # hn-n4-ca
   2    36.0000   105.5000 # hn-n4-hn
   3    46.6000   110.5000 # c'-ca-c1
   4    50.0000   109.5000 # n4-ca-c'
   5    45.0000   109.5000 # h-ca-c'
   6    50.0000   109.5000 # n4-ca-c1
   7    44.4000   110.0000 # h-ca-c1
   8    57.3000   109.5000 # n4-ca-h
   9    68.0000   120.0000 # ca-c'-o'
  10    68.0000   120.0000 # o'-c'-n
  11    53.5000   114.1000 # ca-c'-n
  12    70.0000   109.5000 # oh-c1-c3
  13    46.6000   110.5000 # ca-c1-c3
  14    44.4000   110.0000 # h-c1-c3
  15    70.0000   109.5000 # ca-c1-oh
  16    57.0000   109.5000 # h-c1-oh
  17    44.4000   110.0000 # ca-c1-h
  18    58.5000   106.0000 # c1-oh-ho
  19    44.4000   110.0000 # h-c3-c1
  20    39.5000   106.4000 # h-c3-h
  21   111.0000   118.0000 # ca-n-c'
  22    35.0000   122.0000 # hn-n-ca
  23    37.5000   115.0000 # hn-n-c'
  24    50.0000   109.5000 # c'-ca-n
  25    50.0000   109.5000 # c1-ca-n
  26    51.5000   109.5000 # h-ca-n
  27    46.6000   110.5000 # c'-ca-c2
  28    50.0000   109.5000 # n-ca-c2
  29    44.4000   110.0000 # h-ca-c2
  30    62.0000   109.0000 # ca-c2-s1
  31    45.0000   109.0000 # h-c2-s1
  32    44.4000   110.0000 # ca-c2-h
  33    39.5000   106.4000 # h-c2-h
  34    75.0000   109.5000 # c2-s1-s1
  35    37.0000   120.0000 # ca-n-c2
  36   111.0000   118.0000 # c'-n-c2
  37    50.0000   109.5000 # n-c2-c2
  38    51.5000   109.5000 # h-c2-n
  39    44.4000   110.0000 # h-c2-c2
  40    46.6000   110.5000 # ca-c2-c2
  41    46.6000   110.5000 # c2-c2-c2
  42    70.0000   109.5000 # ca-c2-oh
  43    57.0000   109.5000 # h-c2-oh
  44    58.5000   106.0000 # ho-oh-c2
  45    46.6000   110.5000 # c3-c1-c2
  46    46.6000   110.5000 # ca-c1-c2
  47    44.4000   110.0000 # h-c1-c2
  48    46.6000   110.5000 # c1-c2-c3
  49    44.4000   110.0000 # h-c2-c3
  50    44.4000   110.0000 # h-c2-c1
  51    44.4000   110.0000 # h-c3-c2
  52    46.6000   110.5000 # c3-c1-c3
  53    46.6000   110.5000 # c'-ca-c3
  54    50.0000   109.5000 # c3-ca-n
  55    44.4000   110.0000 # h-ca-c3
  56    44.4000   110.0000 # ca-c3-h
  57   111.0000   118.0000 # c2-n-cr
  58   102.0000   120.0000 # n2-cr-n2
  59   102.0000   120.0000 # n-cr-n2
  60    37.5000   115.0000 # hn-n2-cr
  61    33.0000   125.0000 # hn-n2-hn
  62    46.6000   110.5000 # ca-c2-c'
  63    45.0000   109.5000 # h-c2-c'
  64    68.0000   120.0000 # o'-c'-n2
  65    68.0000   120.0000 # o'-c'-c2
  66    53.5000   114.1000 # c2-c'-n2
  67    37.5000   115.0000 # hn-n2-c'
  68    46.6000   110.5000 # ca-c2-cp
  69    44.4000   110.0000 # h-c2-cp
  70    90.0000   120.0000 # cp-cp-cp
  71    44.2000   120.0000 # c2-cp-cp
  72    37.0000   120.0000 # h-cp-cp
  73    46.6000   110.5000 # ca-c2-c1
  74   111.0000   118.0000 # c'-n-cg
  75    35.0000   122.0000 # hn-n-cg
  76    50.0000   109.5000 # c'-cg-n
  77    45.0000   109.5000 # h-cg-c'
  78    51.5000   109.5000 # h-cg-n
  79    39.5000   106.4000 # h-cg-h
  80    68.0000   120.0000 # o'-c'-cg
  81    53.5000   114.1000 # n-c'-cg
  82    46.6000   110.5000 # c'-c2-c2
  83   145.0000   123.0000 # o'-c'-oh
  84   122.8000   110.0000 # oh-c'-c2
  85    50.0000   112.0000 # c'-oh-ho
  86    60.0000   120.0000 # oh-cp-cp
  87    50.0000   109.0000 # ho-oh-cp
  88    46.6000   110.5000 # c2-ca-c-
  89    50.0000   109.5000 # n-ca-c-
  90    45.0000   109.5000 # h-ca-c-
  91   145.0000   123.0000 # o--c--o-
  92    68.0000   120.0000 # ca-c--o-

Dihedral Coeffs # harmonic

  1     0.0889   1   3 # hn-n4-ca-c'
  2     0.0889   1   3 # hn-n4-ca-c1
  3     0.0889   1   3 # hn-n4-ca-h
  4     0.0000   1   0 # c1-ca-c'-o'
  5     0.0000   1   0 # c1-ca-c'-n
  6     0.0000   1   0 # n4-ca-c'-o'
  7     0.0000   1   0 # n4-ca-c'-n
  8     0.0000   1   0 # h-ca-c'-o'
  9     0.0000   1   0 # h-ca-c'-n
 10     0.1581   1   3 # c'-ca-c1-c3
 11     0.1581   1   3 # c'-ca-c1-oh
 12     0.1581   1   3 # c'-ca-c1-h
 13     0.1581   1   3 # n4-ca-c1-c3
 14     0.1581   1   3 # n4-ca-c1-oh
 15     0.1581   1   3 # n4-ca-c1-h
 16     0.1581   1   3 # h-ca-c1-c3
 17     0.1581   1   3 # h-ca-c1-oh
 18     0.1581   1   3 # h-ca-c1-h
 19     3.8000  -1   2 # o'-c'-n-ca
 20     1.8000  -1   2 # o'-c'-n-hn
 21     3.2000  -1   2 # ca-c'-n-ca
 22     1.2000  -1   2 # ca-c'-n-hn
 23     0.1581   1   3 # oh-c1-c3-h
 24     0.1581   1   3 # ca-c1-c3-h
 25     0.1581   1   3 # h-c1-c3-h
 26     0.1300   1   3 # c3-c1-oh-ho
 27     0.1300   1   3 # ca-c1-oh-ho
 28     0.1300   1   3 # h-c1-oh-ho
 29     0.0000   1   0 # c'-ca-n-c'
 30     0.0000   1   0 # c1-ca-n-c'
 31     0.0000   1   0 # h-ca-n-c'
 32     0.0000   1   0 # c'-ca-n-hn
 33     0.0000   1   0 # c1-ca-n-hn
 34     0.0000   1   0 # h-ca-n-hn
 35     0.0000   1   0 # n-ca-c'-o'
 36     0.0000   1   0 # n-ca-c'-n
 37     0.1581   1   3 # n-ca-c1-c3
 38     0.1581   1   3 # n-ca-c1-oh
 39     0.1581   1   3 # n-ca-c1-h
 40     0.0000   1   0 # c2-ca-n-c'
 41     0.0000   1   0 # c2-ca-n-hn
 42     0.0000   1   0 # c2-ca-c'-o'
 43     0.0000   1   0 # c2-ca-c'-n
 44     0.1581   1   3 # c'-ca-c2-s1
 45     0.1581   1   3 # c'-ca-c2-h
 46     0.1581   1   3 # n-ca-c2-s1
 47     0.1581   1   3 # n-ca-c2-h
 48     0.1581   1   3 # h-ca-c2-s1
 49     0.1581   1   3 # h-ca-c2-h
 50     0.1400   1   3 # ca-c2-s1-s1
 51     0.1400   1   3 # h-c2-s1-s1
 52     5.5000   1   2 # c2-s1-s1-c2
 53     3.8000  -1   2 # o'-c'-n-c2
 54     3.2000  -1   2 # ca-c'-n-c2
 55     0.0000   1   0 # c'-ca-n-c2
 56     0.0000   1   0 # c2-ca-n-c2
 57     0.0000   1   0 # h-ca-n-c2
 58     0.0000   1   0 # ca-n-c2-c2
 59     0.0000   1   0 # ca-n-c2-h
 60     0.0000   1   0 # c'-n-c2-c2
 61     0.0000   1   0 # c'-n-c2-h
 62     0.1581   1   3 # c'-ca-c2-c2
 63     0.1581   1   3 # n-ca-c2-c2
 64     0.1581   1   3 # h-ca-c2-c2
 65     0.1581   1   3 # n-c2-c2-c2
 66     0.1581   1   3 # h-c2-c2-n
 67     0.1581   1   3 # h-c2-c2-c2
 68     0.1581   1   3 # h-c2-c2-h
 69     0.1581   1   3 # ca-c2-c2-c2
 70     0.1581   1   3 # ca-c2-c2-h
 71     0.1581   1   3 # c'-ca-c2-oh
 72     0.1581   1   3 # n-ca-c2-oh
 73     0.1581   1   3 # h-ca-c2-oh
 74     0.1300   1   3 # ho-oh-c2-ca
 75     0.1300   1   3 # ho-oh-c2-h
 76     0.1581   1   3 # c'-ca-c1-c2
 77     0.1581   1   3 # n-ca-c1-c2
 78     0.1581   1   3 # h-ca-c1-c2
 79     0.1581   1   3 # c2-c1-c3-h
 80     0.1581   1   3 # c3-c1-c2-c3
 81     0.1581   1   3 # c3-c1-c2-h
 82     0.1581   1   3 # ca-c1-c2-c3
 83     0.1581   1   3 # ca-c1-c2-h
 84     0.1581   1   3 # h-c1-c2-c3
 85     0.1581   1   3 # h-c1-c2-h
 86     0.1581   1   3 # h-c3-c2-c1
 87     0.1581   1   3 # h-c3-c2-h
 88     0.1581   1   3 # c3-c1-c3-h
 89     0.0000   1   0 # c3-ca-n-c'
 90     0.0000   1   0 # c3-ca-n-hn
 91     0.0000   1   0 # c3-ca-c'-o'
 92     0.0000   1   0 # c3-ca-c'-n
 93     0.1581   1   3 # c'-ca-c3-h
 94     0.1581   1   3 # n-ca-c3-h
 95     0.1581   1   3 # h-ca-c3-h
 96     0.0000   1   0 # cr-n-c2-c2
 97     0.0000   1   0 # cr-n-c2-h
 98     3.4000  -1   2 # c2-n-cr-n2
 99     3.4000  -1   2 # n2-cr-n2-hn
100     3.4000  -1   2 # n-cr-n2-hn
101     0.1581   1   3 # c'-ca-c2-c'
102     0.1581   1   3 # n-ca-c2-c'
103     0.1581   1   3 # h-ca-c2-c'
104     0.0000   1   0 # o'-c'-c2-ca
105     0.0000   1   0 # n2-c'-c2-ca
106     0.0000   1   0 # o'-c'-c2-h
107     0.0000   1   0 # n2-c'-c2-h
108     1.5000  -1   2 # o'-c'-n2-hn
109     1.5000  -1   2 # c2-c'-n2-hn
110     0.1581   1   3 # c'-ca-c2-cp
111     0.1581   1   3 # n-ca-c2-cp
112     0.1581   1   3 # h-ca-c2-cp
113     0.0000   1   2 # ca-c2-cp-cp
114     0.0000   1   2 # h-c2-cp-cp
115     3.0000  -1   2 # cp-cp-cp-cp
116     3.0000  -1   2 # h-cp-cp-cp
117     3.0000  -1   2 # c2-cp-cp-cp
118     3.0000  -1   2 # h-cp-cp-c2
119     3.0000  -1   2 # h-cp-cp-h
120     0.1581   1   3 # c'-ca-c2-c1
121     0.1581   1   3 # n-ca-c2-c1
122     0.1581   1   3 # h-ca-c2-c1
123     0.1581   1   3 # c3-c1-c2-ca
124     0.1581   1   3 # h-c1-c2-ca
125     3.8000  -1   2 # o'-c'-n-cg
126     3.2000  -1   2 # ca-c'-n-cg
127     0.0000   1   0 # c'-n-cg-c'
128     0.0000   1   0 # c'-n-cg-h
129     0.0000   1   0 # hn-n-cg-c'
130     0.0000   1   0 # hn-n-cg-h
131     0.0000   1   0 # o'-c'-cg-n
132     0.0000   1   0 # n-c'-cg-n
133     0.0000   1   0 # o'-c'-cg-h
134     0.0000   1   0 # n-c'-cg-h
135     3.2000  -1   2 # cg-c'-n-ca
136     1.2000  -1   2 # cg-c'-n-hn
137     0.1581   1   3 # ca-c2-c2-c'
138     0.1581   1   3 # h-c2-c2-c'
139     0.0000   1   0 # o'-c'-c2-c2
140     0.0000   1   0 # oh-c'-c2-c2
141     0.0000   1   0 # oh-c'-c2-h
142     2.2500  -1   2 # o'-c'-oh-ho
143     2.2500  -1   2 # c2-c'-oh-ho
144     3.0000  -1   2 # oh-cp-cp-cp
145     3.0000  -1   2 # h-cp-cp-oh
146     0.7500  -1   2 # ho-oh-cp-cp
147     0.0000   1   0 # oh-c'-c2-ca
148     0.0000   1   0 # c--ca-n-c'
149     0.0000   1   0 # c--ca-n-hn
150     0.0000   1   0 # c2-ca-c--o-
151     0.0000   1   0 # n-ca-c--o-
152     0.0000   1   0 # h-ca-c--o-
153     0.1581   1   3 # c--ca-c2-c'
154     0.1581   1   3 # c--ca-c2-h

Improper Coeffs # cvff

    1    10.0000  -1   2 # ca-c'-n-o'
    2     0.0500  -1   2 # c'-n-ca-hn
    3     0.0500  -1   2 # c'-n-ca-c2
    4    10.0000  -1   2 # n-cr-n2-n2
    5     0.0500  -1   2 # hn-n2-cr-hn
    6    10.0000  -1   2 # c2-c'-n2-o'
    7     0.0500  -1   2 # hn-n2-c'-hn
    8     0.3700  -1   2 # c2-cp-cp-cp
    9     0.3700  -1   2 # h-cp-cp-cp
   10     0.0500  -1   2 # c'-n-cg-hn
   11    10.0000  -1   2 # cg-c'-n-o'
   12    11.6000  -1   2 # c2-c'-o'-oh
   13     0.0000  -1   2 # oh-cp-cp-cp
   14    11.6000  -1   2 # ca-c--o--o-

Atoms # full

      1      1   1 -0.500000    17.047000885    14.098999977     3.625000000   0   0   0 # n4
      2      1   2  0.360000    16.238992691    14.681707382     3.886676073   0   0   0 # hn
      3      1   2  0.360000    17.917675018    14.581335068     3.889913321   0   0   0 # hn
      4      1   2  0.360000    17.039421082    13.939416885     2.607465982   0   0   0 # hn
      5      1   3  0.320000    16.966999054    12.784000397     4.337999821   0   0   0 # ca
      6      1   4  0.100000    16.972635269    11.928232193     3.662923098   0   0   0 # h
      7      1   5  0.380000    15.685000420    12.755000114     5.132999897   0   0   0 # c'
      8      1   6 -0.380000    15.267999649    13.824999809     5.593999863   0   0   0 # o'
      9      1   7 -0.070000    18.170000076    12.703000069     5.336999893   0   0   0 # c1
     10      1   4  0.100000    18.120826721    13.621001244     5.922624588   0   0   0 # h
     11      1   8 -0.380000    19.333999634    12.829000473     4.462999821   0   0   0 # oh
     12      1   9  0.350000    19.691650391    13.794054985     4.503693104   0   0   0 # ho
     13      1  10 -0.300000    18.149999619    11.545999527     6.303999901   0   0   0 # c3
     14      1   4  0.100000    19.007284164    11.616475105     6.973474979   0   0   0 # h
     15      1   4  0.100000    17.230155945    11.575787544     6.888035774   0   0   0 # h
     16      1   4  0.100000    18.198083878    10.608263016     5.750428200   0   0   0 # h
     17      2  11 -0.500000    15.114999771    11.555000305     5.264999866   0   0   0 # n
     18      2   2  0.280000    15.528337479    10.717791557     4.830105782   0   0   0 # hn
     19      2   3  0.120000    13.855999947    11.468999863     6.065999985   0   0   0 # ca
     20      2   4  0.100000    13.508913994    12.491562843     6.214313030   0   0   0 # h
     21      2   5  0.380000    14.163999557    10.784999847     7.379000187   0   0   0 # c'
     22      2   6 -0.380000    14.993000031     9.862000465     7.442999840   0   0   0 # o'
     23      2   7 -0.070000    12.732000351    10.711000443     5.261000156   0   0   0 # c1
     24      2   4  0.100000    11.753349304    10.621357918     5.732493877   0   0   0 # h
     25      2   8 -0.380000    13.307999611     9.439000130     4.926000118   0   0   0 # oh
     26      2   9  0.350000    12.585855484     8.833214760     4.510751247   0   0   0 # ho
     27      2  10 -0.300000    12.484000206    11.442000389     3.894999981   0   0   0 # c3
     28      2   4  0.100000    11.803796768    10.849267006     3.283370495   0   0   0 # h
     29      2   4  0.100000    12.044157028    12.421771049     4.081242085   0   0   0 # h
     30      2   4  0.100000    13.431519508    11.563512802     3.370076180   0   0   0 # h
     31      3  11 -0.500000    13.487999916    11.241000175     8.416999817   0   0   0 # n
     32      3   2  0.280000    12.810626030    12.002311707     8.267102242   0   0   0 # hn
     33      3   3  0.120000    13.659999847    10.706999779     9.786999702   0   0   0 # ca
     34      3   4  0.100000    14.238283157     9.783084869     9.778588295   0   0   0 # h
     35      3   5  0.380000    12.269000053    10.430999756    10.322999954   0   0   0 # c'
     36      3   6 -0.380000    11.392999649    11.307999611    10.185000420   0   0   0 # o'
     37      3  12 -0.300000    14.368000031    11.748000145    10.690999985   0   0   0 # c2
     38      3   4  0.100000    13.670405388    12.570071220    10.851186752   0   0   0 # h
     39      3   4  0.100000    14.606354713    11.254445076    11.633172989   0   0   0 # h
     40      3  13  0.100000    15.885000229    12.425999641    10.015999794   0   0   0 # s1
     41      4  11 -0.500000    12.019000053     9.272000313    10.928000450   0   0   0 # n
     42      4   2  0.280000    12.770128250     8.579818726    11.060630798   0   0   0 # hn
     43      4   3  0.120000    10.645999908     8.991000175    11.407999992   0   0   0 # ca
     44      4   4  0.100000    10.045209885     9.855814934    11.126492500   0   0   0 # h
     45      4   5  0.380000    10.654000282     8.793000221    12.918999672   0   0   0 # c'
     46      4   6 -0.380000    11.659000397     8.295999527    13.491000175   0   0   0 # o'
     47      4  12 -0.300000    10.057000160     7.751999855    10.682000160   0   0   0 # c2
     48      4   4  0.100000    10.731808662     6.925758839    10.905740738   0   0   0 # h
     49      4   4  0.100000     9.122684479     7.521792412    11.194015503   0   0   0 # h
     50      4  13  0.100000     9.836999893     8.017999649     8.904000282   0   0   0 # s1
     51      5  11 -0.420000     9.560999870     9.107999802    13.562999725   0   0   0 # n
     52      5   3  0.060000     9.447999954     9.034000397    15.012000084   0   0   0 # ca
     53      5   4  0.100000    10.341467857     9.534400940    15.385380745   0   0   0 # h
     54      5  12  0.060000     8.366000175     9.803999901    12.958000183   0   0   0 # c2
     55      5   4  0.100000     8.002507210     9.270477295    12.079748154   0   0   0 # h
     56      5   4  0.100000     8.616027832    10.819077492    12.649448395   0   0   0 # h
     57      5   5  0.380000     9.288000107     7.670000076    15.605999947   0   0   0 # c'
     58      5   6 -0.380000     9.489999771     7.519000053    16.819000244   0   0   0 # o'
     59      5  12 -0.200000     8.229999542     9.956999779    15.345000267   0   0   0 # c2
     60      5   4  0.100000     7.714309216     9.644173622    16.252912521   0   0   0 # h
     61      5   4  0.100000     8.527364731    10.997467041    15.475772858   0   0   0 # h
     62      5  12 -0.200000     7.337999821     9.786000252    14.114000320   0   0   0 # c2
     63      5   4  0.100000     6.782078266     8.848659515    14.135046959   0   0   0 # h
     64      5   4  0.100000     6.614880562    10.595389366    14.013560295   0   0   0 # h
     65      6  11 -0.500000     8.875000000     6.685999870    14.795999527   0   0   0 # n
     66      6   2  0.280000     8.693690300     6.898229599    13.804543495   0   0   0 # hn
     67      6   3  0.120000     8.673000336     5.314000130    15.279000282   0   0   0 # ca
     68      6   4  0.100000     9.487320900     5.098019123    15.970617294   0   0   0 # h
     69      6   5  0.380000     8.753000259     4.375999928    14.083000183   0   0   0 # c'
     70      6   6 -0.380000     8.725999832     4.857999802    12.923000336   0   0   0 # o'
     71      6  12 -0.170000     7.340000153     5.120999813    15.996000290   0   0   0 # c2
     72      6   4  0.100000     7.303732872     4.135610104    16.460533142   0   0   0 # h
     73      6   4  0.100000     7.204785347     5.896010399    16.750438690   0   0   0 # h
     74      6   8 -0.380000     6.274000168     5.219999790    15.031000137   0   0   0 # oh
     75      6   9  0.350000     6.086399078     6.211903572    14.826469421   0   0   0 # ho
     76      7  11 -0.500000     8.880999565     3.075000048    14.357999802   0   0   0 # n
     77      7   2  0.280000     8.958233833     2.761164188    15.335978508   0   0   0 # hn
     78      7   3  0.120000     8.911999702     2.082999945    13.258000374   0   0   0 # ca
     79      7   4  0.100000     9.752125740     2.304961205    12.599957466   0   0   0 # h
     80      7   5  0.380000     7.580999851     2.089999914    12.505999565   0   0   0 # c'
     81      7   6 -0.380000     7.670000076     2.030999899    11.244999886   0   0   0 # o'
     82      7   7 -0.100000     9.206999779     0.676999986    13.923999786   0   0   0 # c1
     83      7   4  0.100000     8.631069183     0.572530746    14.843504906   0   0   0 # h
     84      7  12 -0.200000    10.713999748     0.702000022    14.312000275   0   0   0 # c2
     85      7   4  0.100000    11.291265488     0.728613675    13.387794495   0   0   0 # h
     86      7   4  0.100000    10.887344360     1.603095889    14.900283813   0   0   0 # h
     87      7  10 -0.300000     8.810999870    -0.476999998    12.968999863   0   0   0 # c3
     88      7   4  0.100000     9.032923698    -1.433422685    13.442394257   0   0   0 # h
     89      7   4  0.100000     7.744652271    -0.418968171    12.750744820   0   0   0 # h
     90      7   4  0.100000     9.376438141    -0.391609550    12.041049957   0   0   0 # h
     91      7  10 -0.300000    11.185000420    -0.515999973    15.142000198   0   0   0 # c3
     92      7   4  0.100000    11.020709038    -1.430322766    14.571805000   0   0   0 # h
     93      7   4  0.100000    12.246717453    -0.414458960    15.366830826   0   0   0 # h
     94      7   4  0.100000    10.619837761    -0.562440276    16.072879791   0   0   0 # h
     95      8  11 -0.500000     6.458000183     2.161999941    13.159000397   0   0   0 # n
     96      8   2  0.280000     6.476118088     2.187154531    14.188533783   0   0   0 # hn
     97      8   3  0.120000     5.144999981     2.209000111    12.453000069   0   0   0 # ca
     98      8   4  0.100000     5.026936531     1.265246391    11.920561790   0   0   0 # h
     99      8   5  0.380000     5.114999771     3.378999949    11.461000443   0   0   0 # c'
    100      8   6 -0.380000     4.664000034     3.267999887    10.343000412   0   0   0 # o'
    101      8   7 -0.100000     3.994999886     2.354000092    13.477999687   0   0   0 # c1
    102      8   4  0.100000     4.418568611     3.051678419    14.200449944   0   0   0 # h
    103      8  10 -0.300000     2.716000080     2.891000032    12.869000435   0   0   0 # c3
    104      8   4  0.100000     1.981043458     3.059607983    13.656088829   0   0   0 # h
    105      8   4  0.100000     2.923026085     3.831490993    12.358395576   0   0   0 # h
    106      8   4  0.100000     2.322393417     2.168816090    12.153719902   0   0   0 # h
    107      8  10 -0.300000     3.757999897     1.031999946    14.208000183   0   0   0 # c3
    108      8   4  0.100000     3.374393702     0.292122275    13.505486488   0   0   0 # h
    109      8   4  0.100000     4.697329521     0.676970363    14.631930351   0   0   0 # h
    110      8   4  0.100000     3.033046246     1.182916164    15.007855415   0   0   0 # h
    111      9  11 -0.500000     5.605999947     4.546000004    11.940999985   0   0   0 # n
    112      9   2  0.280000     5.984637260     4.591287613    12.897809029   0   0   0 # hn
    113      9   3  0.120000     5.598000050     5.767000198    11.081999779   0   0   0 # ca
    114      9   4  0.100000     4.565777779     5.921326160    10.767674446   0   0   0 # h
    115      9   5  0.380000     6.440999985     5.526999950     9.850000381   0   0   0 # c'
    116      9   6 -0.380000     6.052000046     5.933000088     8.744000435   0   0   0 # o'
    117      9  10 -0.300000     6.021999836     6.977000237    11.890999794   0   0   0 # c3
    118      9   4  0.100000     5.950239658     7.871601582    11.272420883   0   0   0 # h
    119      9   4  0.100000     5.369528770     7.081964016    12.757813454   0   0   0 # h
    120      9   4  0.100000     7.051515102     6.848640919    12.225253105   0   0   0 # h
    121     10  11 -0.500000     7.646999836     4.908999920    10.005000114   0   0   0 # n
    122     10   2  0.280000     7.968383789     4.648912430    10.948380470   0   0   0 # hn
    123     10   3  0.120000     8.496000290     4.609000206     8.836999893   0   0   0 # ca
    124     10   4  0.100000     8.672454834     5.551135063     8.318015099   0   0   0 # h
    125     10   5  0.380000     7.797999859     3.608999968     7.875999928   0   0   0 # c'
    126     10   6 -0.380000     7.877999783     3.778000116     6.651000023   0   0   0 # o'
    127     10  12 -0.200000     9.847000122     4.019999981     9.305000305   0   0   0 # c2
    128     10   4  0.110000    10.292553902     4.780714035     9.946011543   0   0   0 # h
    129     10   4  0.110000     9.592742920     3.191395044     9.965959549   0   0   0 # h
    130     10  12 -0.200000    10.751999855     3.607000113     8.149000168   0   0   0 # c2
    131     10   4  0.130000    11.631093979     3.136696339     8.589575768   0   0   0 # h
    132     10   4  0.130000    10.187005997     2.897431850     7.544521332   0   0   0 # h
    133     10  12 -0.160000    11.225999832     4.698999882     7.243999958   0   0   0 # c2
    134     10   4  0.130000    11.795847893     4.300052166     6.404825211   0   0   0 # h
    135     10   4  0.130000    10.397437096     5.319350719     6.902313709   0   0   0 # h
    136     10  11 -0.560000    12.142999649     5.571000099     8.034999847   0   0   0 # n
    137     10  14  0.380000    12.758000374     6.609000206     7.442999840   0   0   0 # cr
    138     10  15 -0.560000    12.538999557     6.932000160     6.157999992   0   0   0 # n2
    139     10   2  0.280000    11.887275696     6.371951103     5.590105534   0   0   0 # hn
    140     10   2  0.280000    13.022671700     7.739827156     5.740416050   0   0   0 # hn
    141     10  15 -0.560000    13.600999832     7.322000027     8.201999664   0   0   0 # n2
    142     10   2  0.280000    13.756224632     7.059009075     9.185687065   0   0   0 # hn
    143     10   2  0.280000    14.093895912     8.133021355     7.801752567   0   0   0 # hn
    144     11  11 -0.500000     7.185999870     2.582000017     8.444999695   0   0   0 # n
    145     11   2  0.280000     7.181996822     2.472300768     9.469133377   0   0   0 # hn
    146     11   3  0.120000     6.500000000     1.583999991     7.565000057   0   0   0 # ca
    147     11   4  0.100000     7.232992172     1.158654571     6.879504681   0   0   0 # h
    148     11   5  0.380000     5.381999969     2.312999964     6.772999763   0   0   0 # c'
    149     11   6 -0.380000     5.212999821     2.016000032     5.557000160   0   0   0 # o'
    150     11  12 -0.170000     5.907999992     0.462000012     8.399999619   0   0   0 # c2
    151     11   4  0.100000     5.275885105     0.867496729     9.190001488   0   0   0 # h
    152     11   4  0.100000     5.339412212    -0.222457558     7.770455360   0   0   0 # h
    153     11   8 -0.380000     6.989999771    -0.272000015     9.012000084   0   0   0 # oh
    154     11   9  0.350000     6.754035950    -0.477917194     9.993233681   0   0   0 # ho
    155     12  11 -0.500000     4.647999763     3.181999922     7.446000099   0   0   0 # n
    156     12   2  0.280000     4.830713749     3.344167471     8.446608543   0   0   0 # hn
    157     12   3  0.120000     3.545000076     3.934999943     6.750999928   0   0   0 # ca
    158     12   4  0.100000     2.931945086     3.139469147     6.327450275   0   0   0 # h
    159     12   5  0.380000     4.106999874     4.850999832     5.690999985   0   0   0 # c'
    160     12   6 -0.380000     3.536000013     5.000999928     4.617000103   0   0   0 # o'
    161     12  12 -0.200000     2.663000107     4.677000046     7.748000145   0   0   0 # c2
    162     12   4  0.100000     3.340831280     5.294844151     8.336993217   0   0   0 # h
    163     12   4  0.100000     2.070847750     5.373784065     7.154748440   0   0   0 # h
    164     12   5  0.380000     1.802000046     3.734999895     8.609999657   0   0   0 # c'
    165     12   6 -0.380000     1.567000031     2.612999916     8.164999962   0   0   0 # o'
    166     12  15 -0.560000     1.394000053     4.251999855     9.767000198   0   0   0 # n2
    167     12   2  0.280000     1.661958218     5.212530613    10.024837494   0   0   0 # hn
    168     12   2  0.280000     0.810311615     3.691485643    10.404206276   0   0   0 # hn
    169     13  11 -0.500000     5.258999825     5.498000145     6.005000114   0   0   0 # n
    170     13   2  0.280000     5.665558815     5.373039246     6.943080425   0   0   0 # hn
    171     13   3  0.120000     5.928999901     6.357999802     5.054999828   0   0   0 # ca
    172     13   4  0.100000     5.242126465     7.176824093     4.840915680   0   0   0 # h
    173     13   5  0.380000     6.303999901     5.578000069     3.799000025   0   0   0 # c'
    174     13   6 -0.380000     6.136000156     6.072000027     2.653000116   0   0   0 # o'
    175     13  12 -0.200000     7.183000088     6.993999958     5.754000187   0   0   0 # c2
    176     13   4  0.100000     6.822110653     7.422051907     6.689217091   0   0   0 # h
    177     13   4  0.100000     7.827757359     6.160566807     6.032885551   0   0   0 # h
    178     13  16  0.000000     7.883999825     8.005999565     4.882999897   0   0   0 # cp
    179     13  16 -0.100000     8.906000137     7.585999966     4.026999950   0   0   0 # cp
    180     13   4  0.100000     9.200509071     6.536970615     3.996972561   0   0   0 # h
    181     13  16 -0.100000     7.532000065     9.373000145     4.982999802   0   0   0 # cp
    182     13   4  0.100000     6.777885437     9.706417084     5.695912361   0   0   0 # h
    183     13  16 -0.100000     9.560000420     8.538999557     3.194000006   0   0   0 # cp
    184     13   4  0.100000    10.356478691     8.246096611     2.509945869   0   0   0 # h
    185     13  16 -0.100000     8.175999641    10.281000137     4.144999981   0   0   0 # cp
    186     13   4  0.100000     7.907211304    11.336964607     4.173122406   0   0   0 # h
    187     13  16 -0.100000     9.140999794     9.845000267     3.292000055   0   0   0 # cp
    188     13   4  0.100000     9.614526749    10.580624580     2.641823530   0   0   0 # h
    189     14  11 -0.500000     6.900000095     4.389999866     3.989000082   0   0   0 # n
    190     14   2  0.280000     7.056817055     4.026083469     4.939722538   0   0   0 # hn
    191     14   3  0.120000     7.330999851     3.607000113     2.790999889   0   0   0 # ca
    192     14   4  0.100000     8.025202751     4.266238213     2.269859314   0   0   0 # h
    193     14   5  0.380000     6.116000175     3.210000038     1.914999962   0   0   0 # c'
    194     14   6 -0.380000     6.239999771     3.144000053     0.684000015   0   0   0 # o'
    195     14  12 -0.200000     8.145000458     2.404000044     3.240000010   0   0   0 # c2
    196     14   4  0.100000     7.607684612     1.901341796     4.044192791   0   0   0 # h
    197     14   4  0.100000     8.238607407     1.714848042     2.400710344   0   0   0 # h
    198     14   5  0.380000     9.555000305     2.855999947     3.730000019   0   0   0 # c'
    199     14   6 -0.380000    10.012999535     3.894999981     3.322999954   0   0   0 # o'
    200     14  15 -0.560000    10.119999886     1.955999970     4.539000034   0   0   0 # n2
    201     14   2  0.280000     9.602790833     1.105753064     4.804471970   0   0   0 # hn
    202     14   2  0.280000    11.072957993     2.112127066     4.897321224   0   0   0 # hn
    203     15  11 -0.500000     4.993000031     2.927000046     2.571000099   0   0   0 # n
    204     15   2  0.280000     4.955123901     2.932416916     3.600289106   0   0   0 # hn
    205     15   3  0.120000     3.782000065     2.598999977     1.741999984   0   0   0 # ca
    206     15   4  0.100000     4.121348858     1.813766837     1.066462040   0   0   0 # h
    207     15   5  0.380000     3.296000004     3.871000051     1.003999949   0   0   0 # c'
    208     15   6 -0.380000     2.947000027     3.816999912    -0.188999996   0   0   0 # o'
    209     15   7 -0.100000     2.697999954     1.952999949     2.608000040   0   0   0 # c1
    210     15   4  0.100000     2.505213737     2.550559521     3.498986244   0   0   0 # h
    211     15  10 -0.300000     1.383999944     1.825999975     1.805999994   0   0   0 # c3
    212     15   4  0.100000     0.627347350     1.339950681     2.421900034   0   0   0 # h
    213     15   4  0.100000     1.035640240     2.818121433     1.518877268   0   0   0 # h
    214     15   4  0.100000     1.560454965     1.230180860     0.910475850   0   0   0 # h
    215     15  10 -0.300000     3.174000025     0.532999992     3.005000114   0   0   0 # c3
    216     15   4  0.100000     3.344338417    -0.058414809     2.105381727   0   0   0 # h
    217     15   4  0.100000     4.101772785     0.605659664     3.572501659   0   0   0 # h
    218     15   4  0.100000     2.411232710     0.051358268     3.616807222   0   0   0 # h
    219     16  11 -0.500000     3.321000099     4.986999989     1.720000029   0   0   0 # n
    220     16   2  0.280000     3.642014980     4.956790447     2.698231459   0   0   0 # hn
    221     16   3  0.120000     2.890000105     6.284999847     1.126000047   0   0   0 # ca
    222     16   4  0.100000     1.819724441     6.204565048     0.935894310   0   0   0 # h
    223     16   5  0.380000     3.687000036     6.597000122    -0.111000001   0   0   0 # c'
    224     16   6 -0.380000     3.200000048     7.146999836    -1.103000045   0   0   0 # o'
    225     16  12 -0.300000     3.039000034     7.368999958     2.240000010   0   0   0 # c2
    226     16   4  0.100000     2.427302361     7.046223164     3.082461596   0   0   0 # h
    227     16   4  0.100000     4.076938152     7.344151497     2.571914196   0   0   0 # h
    228     16  13  0.100000     2.559000015     9.013999939     1.649000049   0   0   0 # s1
    229     17  11 -0.500000     4.997000217     6.227000237    -0.100000001   0   0   0 # n
    230     17   2  0.280000     5.366806507     5.742030144     0.730028629   0   0   0 # hn
    231     17   3  0.120000     5.894999981     6.488999844    -1.213000059   0   0   0 # ca
    232     17   4  0.100000     5.606140137     7.505477905    -1.480268955   0   0   0 # h
    233     17   5  0.380000     5.737999916     5.559999943    -2.408999920   0   0   0 # c'
    234     17   6 -0.380000     6.228000164     5.901000023    -3.506999969   0   0   0 # o'
    235     17  12 -0.200000     7.369999886     6.506999969    -0.731000006   0   0   0 # c2
    236     17   4  0.110000     7.554117680     5.576966763    -0.193190947   0   0   0 # h
    237     17   4  0.110000     8.006169319     6.572014809    -1.613701701   0   0   0 # h
    238     17  12 -0.200000     7.717000008     7.686999798     0.206000000   0   0   0 # c2
    239     17   4  0.130000     6.892404079     7.845237732     0.901055515   0   0   0 # h
    240     17   4  0.130000     8.617112160     7.442208767     0.769892812   0   0   0 # h
    241     17  12 -0.160000     7.948999882     8.946999550    -0.615000010   0   0   0 # c2
    242     17   4  0.130000     7.120620728     9.063755989    -1.313753128   0   0   0 # h
    243     17   4  0.130000     7.958537579     9.803778648     0.058749799   0   0   0 # h
    244     17  11 -0.560000     9.211999893     8.855999947    -1.337000012   0   0   0 # n
    245     17  14  0.380000     9.536999702     9.532999992    -2.430999994   0   0   0 # cr
    246     17  15 -0.560000     8.659000397    10.350000381    -3.032000065   0   0   0 # n2
    247     17   2  0.280000     7.687877178    10.401560783    -2.692646742   0   0   0 # hn
    248     17   2  0.280000     8.956042290    10.925786018    -3.832710981   0   0   0 # hn
    249     17  15 -0.560000    10.793000221     9.491000175    -2.898999929   0   0   0 # n2
    250     17   2  0.280000    11.487204552     8.872345924    -2.456000090   0   0   0 # hn
    251     17   2  0.280000    11.063426018    10.077307701    -3.701504469   0   0   0 # hn
    252     18  11 -0.500000     5.051000118     4.410999775    -2.203999996   0   0   0 # n
    253     18   2  0.280000     4.617259026     4.215945244    -1.290368676   0   0   0 # hn
    254     18   3  0.120000     4.933000088     3.430999994    -3.325999975   0   0   0 # ca
    255     18   4  0.100000     5.980045319     3.132587433    -3.378404140   0   0   0 # h
    256     18   5  0.380000     4.396999836     4.013999939    -4.619999886   0   0   0 # c'
    257     18   6 -0.380000     4.987999916     3.755000114    -5.686999798   0   0   0 # o'
    258     18  12 -0.200000     4.196000099     2.184000015    -2.862999916   0   0   0 # c2
    259     18   4  0.100000     3.339328766     2.530950308    -2.285211325   0   0   0 # h
    260     18   4  0.100000     3.882649422     1.660040379    -3.765982628   0   0   0 # h
    261     18   7 -0.100000     4.960000038     1.177999973    -1.991000056   0   0   0 # c1
    262     18   4  0.100000     5.379372120     1.654240489    -1.104759574   0   0   0 # h
    263     18  10 -0.300000     3.907000065     0.097000003    -1.633999944   0   0   0 # c3
    264     18   4  0.100000     4.372385025    -0.676563323    -1.023166656   0   0   0 # h
    265     18   4  0.100000     3.089181185     0.555318415    -1.077927470   0   0   0 # h
    266     18   4  0.100000     3.518241882    -0.348654836    -2.549619913   0   0   0 # h
    267     18  10 -0.300000     6.129000187     0.606000006    -2.767999887   0   0   0 # c3
    268     18   4  0.100000     5.767732143     0.166402578    -3.697698832   0   0   0 # h
    269     18   4  0.100000     6.839241505     1.401178122    -2.994605541   0   0   0 # h
    270     18   4  0.100000     6.621874809    -0.161501810    -2.171245098   0   0   0 # h
    271     19  11 -0.420000     3.328999996     4.795000076    -4.543000221   0   0   0 # n
    272     19   3  0.060000     2.792000055     5.375999928    -5.796999931   0   0   0 # ca
    273     19   4  0.100000     2.750592709     4.562232971    -6.520994663   0   0   0 # h
    274     19  12  0.060000     2.421000004     4.940999985    -3.407999992   0   0   0 # c2
    275     19   4  0.100000     2.893075705     5.502179623    -2.601574659   0   0   0 # h
    276     19   4  0.100000     2.129873276     3.967023134    -3.014662504   0   0   0 # h
    277     19   5  0.380000     3.572999954     6.539999962    -6.322000027   0   0   0 # c'
    278     19   6 -0.380000     3.259999990     7.045000076    -7.421999931   0   0   0 # o'
    279     19  12 -0.200000     1.358000040     5.765999794    -5.472000122   0   0   0 # c2
    280     19   4  0.100000     1.137144327     6.795158386    -5.755116940   0   0   0 # h
    281     19   4  0.100000     0.636163235     5.061525822    -5.885241508   0   0   0 # h
    282     19  12 -0.200000     1.223000050     5.693999767    -3.993000031   0   0   0 # c2
    283     19   4  0.100000     1.192069173     6.702612400    -3.580879211   0   0   0 # h
    284     19   4  0.100000     0.303467065     5.167813301    -3.736705542   0   0   0 # h
    285     20  11 -0.500000     4.565000057     7.046999931    -5.559000015   0   0   0 # n
    286     20   2  0.280000     4.763685703     6.625352859    -4.640502453   0   0   0 # hn
    287     20  17  0.020000     5.366000175     8.190999985    -6.018000126   0   0   0 # cg
    288     20   4  0.100000     6.411324024     7.914688587    -5.879978657   0   0   0 # h
    289     20   4  0.100000     5.204787731     8.272821426    -7.092902660   0   0   0 # h
    290     20   5  0.380000     5.006999969     9.480999947    -5.280000210   0   0   0 # c'
    291     20   6 -0.380000     5.534999847    10.510000229    -5.730000019   0   0   0 # o'
    292     21  11 -0.500000     4.181000233     9.437999725    -4.262000084   0   0   0 # n
    293     21   2  0.280000     3.805485964     8.521671295    -3.978747845   0   0   0 # hn
    294     21   3  0.120000     3.766999960    10.609000206    -3.513000011   0   0   0 # ca
    295     21   4  0.100000     3.186850548    11.287978172    -4.137912750   0   0   0 # h
    296     21   5  0.380000     5.017000198    11.397000313    -3.042000055   0   0   0 # c'
    297     21   6 -0.380000     5.947000027    10.756999969    -2.523000002   0   0   0 # o'
    298     21   7 -0.070000     2.992000103    10.187999725    -2.224999905   0   0   0 # c1
    299     21   4  0.100000     3.722551346     9.746408463    -1.547215223   0   0   0 # h
    300     21   8 -0.380000     2.051000118     9.144000053    -2.622999907   0   0   0 # oh
    301     21   9  0.350000     1.135602355     9.567562103    -2.831667185   0   0   0 # ho
    302     21  10 -0.300000     2.259999990    11.348999977    -1.550999999   0   0   0 # c3
    303     21   4  0.100000     1.741620898    10.986124992    -0.663473487   0   0   0 # h
    304     21   4  0.100000     2.980043650    12.114913940    -1.262877345   0   0   0 # h
    305     21   4  0.100000     1.535783529    11.774766922    -2.245502472   0   0   0 # h
    306     22  11 -0.420000     4.971000195    12.703000069    -3.176000118   0   0   0 # n
    307     22   3  0.060000     6.143000126    13.512999535    -2.696000099   0   0   0 # ca
    308     22   4  0.100000     7.038496494    13.344851494    -3.294257641   0   0   0 # h
    309     22  12  0.060000     3.963999987    13.567000389    -3.811000109   0   0   0 # c2
    310     22   4  0.100000     3.145355940    13.595741272    -3.091906309   0   0   0 # h
    311     22   4  0.100000     3.722736835    13.055393219    -4.742746353   0   0   0 # h
    312     22   5  0.380000     6.400000095    13.232999802    -1.225000024   0   0   0 # c'
    313     22   6 -0.380000     5.485000134    13.060999870    -0.381999999   0   0   0 # o'
    314     22  12 -0.200000     5.703000069    14.968999863    -2.920000076   0   0   0 # c2
    315     22   4  0.100000     5.180837631    15.406009674    -2.068842649   0   0   0 # h
    316     22   4  0.100000     6.486554623    15.606681824    -3.329272270   0   0   0 # h
    317     22  12 -0.200000     4.676000118    14.892999649    -3.996000051   0   0   0 # c2
    318     22   4  0.100000     3.913127184    15.665482521    -3.899067879   0   0   0 # h
    319     22   4  0.100000     5.117558002    14.866248131    -4.992198467   0   0   0 # h
    320     23  11 -0.500000     7.728000164    13.296999931    -0.921000004   0   0   0 # n
    321     23   2  0.280000     8.435604095    13.473001480    -1.648475647   0   0   0 # hn
    322     23   3  0.120000     8.114000320    13.102999687     0.500000000   0   0   0 # ca
    323     23   4  0.100000     7.816065788    12.094260216     0.785972416   0   0   0 # h
    324     23   5  0.380000     7.427000046    14.072999954     1.409999967   0   0   0 # c'
    325     23   6 -0.380000     7.035999775    13.682000160     2.539999962   0   0   0 # o'
    326     23  12 -0.200000     9.647999763    13.284999847     0.660000026   0   0   0 # c2
    327     23   4  0.100000     9.905550957    14.228507996     0.178793058   0   0   0 # h
    328     23   4  0.100000     9.841214180    13.411215782     1.725287557   0   0   0 # h
    329     23  12 -0.200000    10.439999580    12.093000412     0.063000001   0   0   0 # c2
    330     23   4  0.100000     9.979146957    11.185737610     0.453625947   0   0   0 # h
    331     23   4  0.100000    10.252198219    12.100539207    -1.010673165   0   0   0 # h
    332     23   5  0.380000    11.940999985    12.170000076     0.391000003   0   0   0 # c'
    333     23   6 -0.350000    12.416000366    13.225000381     0.680999994   0   0   0 # o'
    334     23   8 -0.380000    12.538999557    11.069999695     0.291999996   0   0   0 # oh
    335     23   9  0.350000    11.852339745    10.318097115     0.136945918   0   0   0 # ho
    336     24  11 -0.500000     7.211999893    15.333999634     0.966000021   0   0   0 # n
    337     24   2  0.280000     7.454528332    15.605654716     0.002525384   0   0   0 # hn
    338     24   3  0.120000     6.613999844    16.316999435     1.912999988   0   0   0 # ca
    339     24   4  0.100000     7.281579018    16.350204468     2.774008274   0   0   0 # h
    340     24   5  0.380000     5.211999893    15.935999870     2.349999905   0   0   0 # c'
    341     24   6 -0.380000     4.782000065    16.166000366     3.494999886   0   0   0 # o'
    342     24  10 -0.300000     6.605000019    17.694999695     1.246000051   0   0   0 # c3
    343     24   4  0.100000     6.237848759    18.439016342     1.952922821   0   0   0 # h
    344     24   4  0.100000     7.617130280    17.956361771     0.937162876   0   0   0 # h
    345     24   4  0.100000     5.953601360    17.672107697     0.372354269   0   0   0 # h
    346     25  11 -0.500000     4.445000172    15.317999840     1.404999971   0   0   0 # n
    347     25   2  0.280000     4.817237854    15.149471283     0.459517360   0   0   0 # hn
    348     25   3  0.120000     3.073999882    14.894000053     1.756000042   0   0   0 # ca
    349     25   4  0.100000     2.651019573    15.738821983     2.299565554   0   0   0 # h
    350     25   5  0.380000     3.085000038    13.642999649     2.644999981   0   0   0 # c'
    351     25   6 -0.380000     2.315000057    13.522999763     3.578000069   0   0   0 # o'
    352     25   7 -0.100000     2.203999996    14.637000084     0.462000012   0   0   0 # c1
    353     25   4  0.100000     2.766484499    14.064008713    -0.275151134   0   0   0 # h
    354     25  12 -0.200000     1.815000057    16.048000336    -0.128999993   0   0   0 # c2
    355     25   4  0.100000     2.730222702    16.635150909    -0.204643890   0   0   0 # h
    356     25   4  0.100000     1.443681121    15.888158798    -1.141261339   0   0   0 # h
    357     25  10 -0.300000     0.902999997    13.864000320     0.810999990   0   0   0 # c3
    358     25   4  0.100000     0.304098606    13.734000206    -0.090398379   0   0   0 # h
    359     25   4  0.100000     1.159095764    12.886850357     1.220502138   0   0   0 # h
    360     25   4  0.100000     0.331401974    14.427850723     1.548189402   0   0   0 # h
    361     25  10 -0.300000     0.755999982    16.760999680     0.757000029   0   0   0 # c3
    362     25   4  0.100000     1.158126354    16.905153275     1.759802103   0   0   0 # h
    363     25   4  0.100000     0.510290921    17.729721069     0.321907312   0   0   0 # h
    364     25   4  0.100000    -0.144283146    16.148948669     0.811632454   0   0   0 # h
    365     26  11 -0.500000     4.032000065    12.763999939     2.312999964   0   0   0 # n
    366     26   2  0.280000     4.636651039    12.911288261     1.492266655   0   0   0 # hn
    367     26   3  0.120000     4.179999828    11.548999786     3.187000036   0   0   0 # ca
    368     26   4  0.100000     3.168948889    11.146821976     3.251257181   0   0   0 # h
    369     26   5  0.380000     4.631999969    11.944000244     4.596000195   0   0   0 # c'
    370     26   6 -0.380000     4.227000237    11.251999855     5.546999931   0   0   0 # o'
    371     26  12 -0.300000     5.038000107    10.517999649     2.539000034   0   0   0 # c2
    372     26   4  0.100000     5.986673355    10.992624283     2.288298368   0   0   0 # h
    373     26   4  0.100000     5.186637402     9.715300560     3.261275530   0   0   0 # h
    374     26  13  0.100000     4.348999977     9.793999672     1.021999955   0   0   0 # s1
    375     27  11 -0.500000     5.407999992    13.012000084     4.693999767   0   0   0 # n
    376     27   2  0.280000     5.691634178    13.513016701     3.839930773   0   0   0 # hn
    377     27   3  0.120000     5.879000187    13.501999855     6.026000023   0   0   0 # ca
    378     27   4  0.100000     6.445541859    12.670074463     6.444367886   0   0   0 # h
    379     27   5  0.380000     4.696000099    13.907999992     6.881999969   0   0   0 # c'
    380     27   6 -0.380000     4.527999878    13.421999931     8.024999619   0   0   0 # o'
    381     27  10 -0.300000     6.880000114    14.614999771     5.829999924   0   0   0 # c3
    382     27   4  0.100000     7.267490864    14.930619240     6.798676968   0   0   0 # h
    383     27   4  0.100000     7.702079296    14.259757042     5.208639622   0   0   0 # h
    384     27   4  0.100000     6.394177914    15.459349632     5.340969563   0   0   0 # h
    385     28  11 -0.500000     3.826999903    14.802000046     6.357999802   0   0   0 # n
    386     28   2  0.280000     3.955853701    15.176399231     5.407146454   0   0   0 # hn
    387     28   3  0.120000     2.690999985    15.220999718     7.193999767   0   0   0 # ca
    388     28   4  0.100000     3.191283464    15.484881401     8.125762939   0   0   0 # h
    389     28   5  0.380000     1.672000051    14.131999969     7.434000015   0   0   0 # c'
    390     28   6 -0.380000     0.947000027    14.112000465     8.468000412   0   0   0 # o'
    391     28   7 -0.070000     1.985999942    16.520000458     6.613999844   0   0   0 # c1
    392     28   4  0.100000     1.055821180    16.708566666     7.150013447   0   0   0 # h
    393     28   8 -0.380000     1.664000034    16.221000671     5.230000019   0   0   0 # oh
    394     28   9  0.350000     1.387834191    17.087430954     4.746335030   0   0   0 # ho
    395     28  10 -0.300000     2.914000034    17.739000320     6.699999809   0   0   0 # c3
    396     28   4  0.100000     2.420290470    18.604087830     6.257310867   0   0   0 # h
    397     28   4  0.100000     3.144372940    17.947925568     7.744690895   0   0   0 # h
    398     28   4  0.100000     3.837480545    17.532133102     6.159175873   0   0   0 # h
    399     29  11 -0.500000     1.621000051    13.189999580     6.511000156   0   0   0 # n
    400     29   2  0.280000     2.223951578    13.259345055     5.678810120   0   0   0 # hn
    401     29   3  0.120000     0.714999974    12.045000076     6.657000065   0   0   0 # ca
    402     29   4  0.100000    -0.294524491    12.413607597     6.838903904   0   0   0 # h
    403     29   5  0.380000     1.125000000    11.125000000     7.815000057   0   0   0 # c'
    404     29   6 -0.380000     0.286000013    10.631999969     8.545000076   0   0   0 # o'
    405     29  12 -0.200000     0.754999995    11.229000092     5.322000027   0   0   0 # c2
    406     29   4  0.100000     0.514248192    11.922528267     4.516296864   0   0   0 # h
    407     29   4  0.100000     1.786919236    10.911371231     5.172484398   0   0   0 # h
    408     29  16  0.000000    -0.202999994    10.043999672     5.354000092   0   0   0 # cp
    409     29  16 -0.100000    -1.547000051    10.336999893     5.644999981   0   0   0 # cp
    410     29   4  0.100000    -1.844175816    11.365451813     5.850120068   0   0   0 # h
    411     29  16 -0.100000     0.193000004     8.750000000     5.099999905   0   0   0 # cp
    412     29   4  0.100000     1.231727839     8.520407677     4.862445831   0   0   0 # h
    413     29  16 -0.100000    -2.496000051     9.329000473     5.672999859   0   0   0 # cp
    414     29   4  0.100000    -3.542724609     9.551148415     5.880649567   0   0   0 # h
    415     29  16 -0.100000    -0.800999999     7.704999924     5.156000137   0   0   0 # cp
    416     29   4  0.100000    -0.521442473     6.666428089     4.979036331   0   0   0 # h
    417     29  16  0.030000    -2.078999996     8.031000137     5.429999828   0   0   0 # cp
    418     29   8 -0.380000    -3.096999884     7.057000160     5.458000183   0   0   0 # oh
    419     29   9  0.350000    -4.016462326     7.520978928     5.472573757   0   0   0 # ho
    420     30  11 -0.500000     2.470000029    10.984000206     7.994999886   0   0   0 # n
    421     30   2  0.280000     3.124760151    11.572608948     7.460463524   0   0   0 # hn
    422     30   3  0.120000     2.986000061     9.994000435     8.949999809   0   0   0 # ca
    423     30   4  0.100000     2.109365702     9.410336494     9.230978012   0   0   0 # h
    424     30   5  0.380000     3.608999968    10.505000114    10.229999542   0   0   0 # c'
    425     30   6 -0.380000     3.766000032     9.715000153    11.185999870   0   0   0 # o'
    426     30   7 -0.070000     4.076000214     9.102999687     8.225000381   0   0   0 # c1
    427     30   4  0.100000     4.516047001     8.447491646     8.976511002   0   0   0 # h
    428     30   8 -0.380000     5.125000000    10.027000427     7.823999882   0   0   0 # oh
    429     30   9  0.350000     5.989885330     9.809993744     8.339540482   0   0   0 # ho
    430     30  10 -0.300000     3.493000031     8.324000359     7.034999847   0   0   0 # c3
    431     30   4  0.100000     4.283595562     7.746788025     6.555538177   0   0   0 # h
    432     30   4  0.100000     2.714145184     7.648486614     7.388787270   0   0   0 # h
    433     30   4  0.100000     3.067262888     9.023551941     6.315641403   0   0   0 # h
    434     31  11 -0.500000     3.983999968    11.763999939    10.241000175   0   0   0 # n
    435     31   2  0.280000     3.725119591    12.370410919     9.449706078   0   0   0 # hn
    436     31  17  0.020000     4.769000053    12.336000443    11.359999657   0   0   0 # cg
    437     31   4  0.100000     4.444449425    13.369131088    11.484130859   0   0   0 # h
    438     31   4  0.100000     4.479221344    11.798232079    12.262736320   0   0   0 # h
    439     31   5  0.380000     6.255000114    12.243000031    11.105999947   0   0   0 # c'
    440     31   6 -0.380000     7.037000179    12.750000000    11.954000473   0   0   0 # o'
    441     32  11 -0.500000     6.710000038    11.630999565     9.991999626   0   0   0 # n
    442     32   2  0.280000     6.054100990    11.116460800     9.387064934   0   0   0 # hn
    443     32   3  0.120000     8.140000343    11.694000244     9.635000229   0   0   0 # ca
    444     32   4  0.100000     8.678412437    11.410507202    10.539347649   0   0   0 # h
    445     32   5  0.380000     8.500000000    13.140999794     9.206000328   0   0   0 # c'
    446     32   6 -0.380000     7.580999851    13.949000359     8.944000244   0   0   0 # o'
    447     32  12 -0.300000     8.503999710    10.685999870     8.529999733   0   0   0 # c2
    448     32   4  0.100000     7.987734795    10.995699883     7.621343136   0   0   0 # h
    449     32   4  0.100000     9.584586143    10.726516724     8.392916679   0   0   0 # h
    450     32  13  0.100000     8.048000336     8.987000465     8.880999565   0   0   0 # s1
    451     33  11 -0.500000     9.793000221    13.409999847     9.173000336   0   0   0 # n
    452     33   2  0.280000    10.471553802    12.667460442     9.394585609   0   0   0 # hn
    453     33   3  0.120000    10.279999733    14.760000229     8.822999954   0   0   0 # ca
    454     33   4  0.100000     9.389740944    15.283022881     8.473735809   0   0   0 # h
    455     33   5  0.380000    11.345999718    14.657999992     7.743000031   0   0   0 # c'
    456     33   6 -0.380000    11.970999718    13.583000183     7.552000046   0   0   0 # o'
    457     33   7 -0.100000    10.789999962    15.534999847    10.085000038   0   0   0 # c1
    458     33   4  0.100000    11.123229027    16.501873016     9.707884789   0   0   0 # h
    459     33  12 -0.200000    12.059000015    14.803000450    10.670999527   0   0   0 # c2
    460     33   4  0.100000    11.743847847    13.842393875    11.078448296   0   0   0 # h
    461     33   4  0.100000    12.756343842    14.617484093     9.854057312   0   0   0 # h
    462     33  10 -0.300000     9.684000015    15.685999870    11.137999535   0   0   0 # c3
    463     33   4  0.100000    10.058896065    16.270494461    11.978191376   0   0   0 # h
    464     33   4  0.100000     8.827452660    16.194667816    10.695638657   0   0   0 # h
    465     33   4  0.100000     9.378940582    14.700247765    11.489184380   0   0   0 # h
    466     33  10 -0.300000    12.732999802    15.675999641    11.781000137   0   0   0 # c3
    467     33   4  0.100000    12.021772385    15.850844383    12.588270187   0   0   0 # h
    468     33   4  0.100000    13.606328964    15.155009270    12.173381805   0   0   0 # h
    469     33   4  0.100000    13.041068077    16.631135941    11.355658531   0   0   0 # h
    470     34  11 -0.500000    11.489999771    15.772999763     7.038000107   0   0   0 # n
    471     34   2  0.280000    10.853153229    16.566915512     7.196191311   0   0   0 # hn
    472     34   3  0.120000    12.552000046    15.876999855     6.035999775   0   0   0 # ca
    473     34   4  0.100000    13.043725967    14.912866592     5.906565666   0   0   0 # h
    474     34   5  0.380000    13.590000153    16.916999817     6.559999943   0   0   0 # c'
    475     34   6 -0.380000    13.168000221    18.006000519     6.945000172   0   0   0 # o'
    476     34   7 -0.100000    11.987000465    16.360000610     4.681000233   0   0   0 # c1
    477     34   4  0.100000    11.502662659    17.321004868     4.854168892   0   0   0 # h
    478     34  12 -0.200000    10.913999557    15.338000298     4.163000107   0   0   0 # c2
    479     34   4  0.100000    11.380437851    14.426782608     3.788544178   0   0   0 # h
    480     34   4  0.100000    10.170696259    15.118617058     4.929467201   0   0   0 # h
    481     34  10 -0.300000    13.130999565    16.517000198     3.628999949   0   0   0 # c3
    482     34   4  0.100000    12.714348793    16.881505966     2.690041304   0   0   0 # h
    483     34   4  0.100000    13.869889259    17.228136063     3.998366594   0   0   0 # h
    484     34   4  0.100000    13.608166695    15.551076889     3.463472128   0   0   0 # h
    485     34  10 -0.300000    10.151000023    16.024000168     2.937999964   0   0   0 # c3
    486     34   4  0.100000    10.865941048    16.258329391     2.149300337   0   0   0 # h
    487     34   4  0.100000     9.395269394    15.340338707     2.551244020   0   0   0 # h
    488     34   4  0.100000     9.670580864    16.941936493     3.276658058   0   0   0 # h
    489     35  11 -0.500000    14.855999947    16.493000031     6.535999775   0   0   0 # n
    490     35   2  0.280000    15.087069511    15.531770706     6.246958256   0   0   0 # hn
    491     35   3  0.120000    15.930000305    17.454000473     6.940999985   0   0   0 # ca
    492     35   4  0.100000    15.448633194    18.412040710     7.137327194   0   0   0 # h
    493     35   5  0.380000    16.913000107    17.549999237     5.818999767   0   0   0 # c'
    494     35   6 -0.380000    17.097000122    16.659999847     4.969999790   0   0   0 # o'
    495     35   7 -0.100000    16.621999741    16.995000839     8.284999847   0   0   0 # c1
    496     35   4  0.100000    17.372821808    17.751832962     8.512095451   0   0   0 # h
    497     35  12 -0.200000    17.360000610    15.651000023     8.067000389   0   0   0 # c2
    498     35   4  0.100000    16.597890854    14.882443428     7.938127518   0   0   0 # h
    499     35   4  0.100000    17.962522507    15.757192612     7.164896488   0   0   0 # h
    500     35  10 -0.300000    15.592000008    16.974000931     9.434000015   0   0   0 # c3
    501     35   4  0.100000    16.095645905    16.731447220    10.369737625   0   0   0 # h
    502     35   4  0.100000    15.121275902    17.953468323     9.518616676   0   0   0 # h
    503     35   4  0.100000    14.830537796    16.222230911     9.226348877   0   0   0 # h
    504     35  10 -0.300000    18.298000336    15.206000328     9.218999863   0   0   0 # c3
    505     35   4  0.100000    17.719526291    15.091951370    10.135765076   0   0   0 # h
    506     35   4  0.100000    18.762899399    14.254055977     8.962544441   0   0   0 # h
    507     35   4  0.100000    19.071800232    15.958778381     9.369535446   0   0   0 # h
    508     36  11 -0.420000    17.663999557    18.669000626     5.806000233   0   0   0 # n
    509     36   3  0.060000    18.635000229    18.861000061     4.737999916   0   0   0 # ca
    510     36   4  0.100000    18.191711426    18.625682831     3.770414352   0   0   0 # h
    511     36  12  0.060000    17.371000290    19.899999619     6.596000195   0   0   0 # c2
    512     36   4  0.100000    17.637220383    19.770334244     7.645006180   0   0   0 # h
    513     36   4  0.100000    16.312007904    20.154773712     6.554459572   0   0   0 # h
    514     36   5  0.380000    19.924999237    18.041999817     4.948999882   0   0   0 # c'
    515     36   6 -0.380000    20.593000412    17.742000580     3.944999933   0   0   0 # o'
    516     36  12 -0.200000    18.944999695    20.364000320     4.782999992   0   0   0 # c2
    517     36   4  0.100000    20.011636734    20.533958435     4.929625034   0   0   0 # h
    518     36   4  0.100000    18.596609116    20.857370377     3.875635624   0   0   0 # h
    519     36  12 -0.200000    18.238000870    20.937000275     5.907999992   0   0   0 # c2
    520     36   4  0.100000    18.980670929    21.346309662     6.592840672   0   0   0 # h
    521     36   4  0.100000    17.637973785    21.766929626     5.534794807   0   0   0 # h
    522     37  11 -0.500000    20.172000885    17.729999542     6.217000008   0   0   0 # n
    523     37   2  0.280000    19.520402908    17.994186401     6.969678879   0   0   0 # hn
    524     37  17  0.020000    21.451999664    16.968999863     6.513000011   0   0   0 # cg
    525     37   4  0.100000    22.220170975    17.196077347     5.773777485   0   0   0 # h
    526     37   4  0.100000    21.806970596    17.180898666     7.521560192   0   0   0 # h
    527     37   5  0.380000    21.142999649    15.477999687     6.427000046   0   0   0 # c'
    528     37   6 -0.380000    20.138000488    15.022999763     5.877999783   0   0   0 # o'
    529     38  11 -0.500000    22.055000305    14.701000214     7.032000065   0   0   0 # n
    530     38   2  0.280000    22.826601028    15.162067413     7.534940720   0   0   0 # hn
    531     38   3  0.120000    22.018999100    13.241999626     7.019999981   0   0   0 # ca
    532     38   4  0.100000    21.118928909    12.994981766     6.457010269   0   0   0 # h
    533     38   5  0.380000    21.944000244    12.628000259     8.395999908   0   0   0 # c'
    534     38   6 -0.380000    21.868999481    11.387000084     8.435000420   0   0   0 # o'
    535     38  10 -0.300000    23.246000290    12.696999550     6.275000095   0   0   0 # c3
    536     38   4  0.100000    23.164216995    11.613998413     6.182674408   0   0   0 # h
    537     38   4  0.100000    23.296331406    13.143034935     5.281710148   0   0   0 # h
    538     38   4  0.100000    24.149721146    12.946521759     6.830985546   0   0   0 # h
    539     39  11 -0.500000    21.893999100    13.435000420     9.435999870   0   0   0 # n
    540     39   2  0.280000    21.824220657    14.451409340     9.284524918   0   0   0 # hn
    541     39   3  0.120000    21.936000824    12.911000252    10.809000015   0   0   0 # ca
    542     39   4  0.100000    22.114582062    11.836632729    10.764920235   0   0   0 # h
    543     39   5  0.380000    20.614999771    13.190999985    11.520999908   0   0   0 # c'
    544     39   6 -0.380000    20.357000351    14.317000389    11.947999954   0   0   0 # o'
    545     39   7 -0.070000    23.131000519    13.600999832    11.593000412   0   0   0 # c1
    546     39   4  0.100000    22.981323242    14.676721573    11.685302734   0   0   0 # h
    547     39   8 -0.380000    24.284000397    13.401000023    10.708999634   0   0   0 # oh
    548     39   9  0.350000    24.421899796    14.240586281    10.128500938   0   0   0 # ho
    549     39  10 -0.300000    23.340000153    12.935000420    12.961999893   0   0   0 # c3
    550     39   4  0.100000    24.219049454    13.362584114    13.444229126   0   0   0 # h
    551     39   4  0.100000    22.463815689    13.106077194    13.587406158   0   0   0 # h
    552     39   4  0.100000    23.485591888    11.863260269    12.826802254   0   0   0 # h
    553     40  11 -0.500000    19.826999664    12.109999657    11.642000198   0   0   0 # n
    554     40   2  0.280000    20.122940063    11.185415268    11.297814369   0   0   0 # hn
    555     40   3  0.120000    18.503999710    12.312000275    12.298000336   0   0   0 # ca
    556     40   4  0.100000    18.057098389    13.220839500    11.895023346   0   0   0 # h
    557     40   5  0.380000    18.684000015    12.451000214    13.784000397   0   0   0 # c'
    558     40   6 -0.380000    19.533000946    11.718000412    14.362000465   0   0   0 # o'
    559     40  12 -0.300000    17.582000732    11.116999626    11.996000290   0   0   0 # c2
    560     40   4  0.100000    18.086227417    10.251184464    12.425209045   0   0   0 # h
    561     40   4  0.100000    16.700305939    11.271791458    12.617895126   0   0   0 # h
    562     40  13  0.100000    17.198999405    10.928999901    10.237000465   0   0   0 # s1
    563     41  11 -0.420000    17.879999161    13.265999794    14.425999641   0   0   0 # n
    564     41   3  0.060000    17.923999786    13.420999527    15.876999855   0   0   0 # ca
    565     41   4  0.100000    18.941534042    13.662834167    16.183986664   0   0   0 # h
    566     41  12  0.060000    16.858999252    14.149999619    13.779000282   0   0   0 # c2
    567     41   4  0.100000    16.215919495    13.587250710    13.102345467   0   0   0 # h
    568     41   4  0.100000    17.329374313    14.943244934    13.197958946   0   0   0 # h
    569     41   5  0.380000    17.392000198    12.206000328    16.593999863   0   0   0 # c'
    570     41   6 -0.380000    16.652000427    11.368000031    16.033000946   0   0   0 # o'
    571     41  12 -0.200000    17.076000214    14.657999992    16.145000458   0   0   0 # c2
    572     41   4  0.100000    16.444255829    14.584781647    17.030233383   0   0   0 # h
    573     41   4  0.100000    17.617696762    15.599854469    16.057970047   0   0   0 # h
    574     41  12 -0.200000    16.097999573    14.689000130    14.996999741   0   0   0 # c2
    575     41   4  0.100000    15.253420830    14.016077042    15.145191193   0   0   0 # h
    576     41   4  0.100000    15.789084435    15.700772285    14.734343529   0   0   0 # h
    577     42  11 -0.500000    17.728000641    12.123999596    17.884000778   0   0   0 # n
    578     42   2  0.280000    18.268247604    12.885299683    18.319267273   0   0   0 # hn
    579     42  17  0.020000    17.333999634    10.956000328    18.690999985   0   0   0 # cg
    580     42   4  0.100000    17.766984940    10.084270477    18.200376511   0   0   0 # h
    581     42   4  0.100000    17.761390686    11.109748840    19.681858063   0   0   0 # h
    582     42   5  0.380000    15.875000000    10.687999725    18.871000290   0   0   0 # c'
    583     42   6 -0.380000    15.434000015     9.550000191    19.166000366   0   0   0 # o'
    584     43  11 -0.500000    15.036000252    11.746999741    18.715000153   0   0   0 # n
    585     43   2  0.280000    15.424054146    12.679033279    18.510971069   0   0   0 # hn
    586     43   3  0.120000    13.564000130    11.572999954    18.836000443   0   0   0 # ca
    587     43   4  0.100000    13.474464417    10.696401596    19.477605820   0   0   0 # h
    588     43   5  0.380000    12.935999870    11.227000237    17.469999313   0   0   0 # c'
    589     43   6 -0.380000    11.720000267    11.039999962    17.427999496   0   0   0 # o'
    590     43  12 -0.200000    12.932999611    12.737000465    19.579999924   0   0   0 # c2
    591     43   4  0.100000    11.860553741    12.547567368    19.625556946   0   0   0 # h
    592     43   4  0.100000    13.367670059    12.754883766    20.579420090   0   0   0 # h
    593     43   5  0.380000    13.140000343    14.093999863    18.958000183   0   0   0 # c'
    594     43   6 -0.350000    14.109000206    14.303000450    18.211999893   0   0   0 # o'
    595     43   8 -0.380000    12.267000198    14.963000298    19.264999390   0   0   0 # oh
    596     43   9  0.350000    12.695192337    15.899699211    19.252908707   0   0   0 # ho
    597     44  11 -0.500000    13.725000381    11.173999786    16.424999237   0   0   0 # n
    598     44   2  0.280000    14.713005066    11.441411018    16.540052414   0   0   0 # hn
    599     44   3  0.120000    13.256999969    10.744999886    15.081000328   0   0   0 # ca
    600     44   4  0.100000    12.264418602    10.301728249    15.160951614   0   0   0 # h
    601     44   5  0.380000    14.274999619     9.687000275    14.612000465   0   0   0 # c'
    602     44   6 -0.380000    14.930000305     9.862000465    13.567999840   0   0   0 # o'
    603     44  12 -0.200000    13.199999809    11.913999557    14.071000099   0   0   0 # c2
    604     44   4  0.100000    14.121270180    12.493051529    14.134719849   0   0   0 # h
    605     44   4  0.100000    13.091276169    11.516075134    13.062071800   0   0   0 # h
    606     44  16  0.000000    12.000000000    12.819000244    14.399000168   0   0   0 # cp
    607     44  16 -0.100000    12.119000435    13.852999687    15.331999779   0   0   0 # cp
    608     44   4  0.100000    13.067806244    14.011770248    15.844503403   0   0   0 # h
    609     44  16 -0.100000    10.774999619    12.616999626    13.762000084   0   0   0 # cp
    610     44   4  0.100000    10.673528671    11.813380241    13.032616615   0   0   0 # h
    611     44  16 -0.100000    11.045000076    14.675000191    15.609999657   0   0   0 # cp
    612     44   4  0.100000    11.163392067    15.500525475    16.311847687   0   0   0 # h
    613     44  16 -0.100000     9.675999641    13.432999611    14.048000336   0   0   0 # cp
    614     44   4  0.100000     8.726944923    13.273748398    13.536108017   0   0   0 # h
    615     44  16  0.030000     9.802000046    14.456000328    14.996000290   0   0   0 # cp
    616     44   8 -0.380000     8.739999771    15.265000343    15.269000053   0   0   0 # oh
    617     44   9  0.350000     9.048466682    16.247716904    15.272980690   0   0   0 # ho
    618     45  11 -0.500000    14.342000008     8.640000343    15.421999931   0   0   0 # n
    619     45   2  0.280000    13.638368607     8.505084991    16.162000656   0   0   0 # hn
    620     45   3  0.120000    15.444999695     7.666999817    15.246000290   0   0   0 # ca
    621     45   4  0.100000    16.332574844     8.216528893    14.932426453   0   0   0 # h
    622     45   5  0.380000    15.170999527     6.532999992    14.279999733   0   0   0 # c'
    623     45   6 -0.380000    16.093000412     5.704999924    14.038999557   0   0   0 # o'
    624     45  10 -0.300000    15.680000305     7.098999977    16.681999207   0   0   0 # c3
    625     45   4  0.100000    16.535034180     6.423069000    16.670495987   0   0   0 # h