658 lines
33 KiB
Plaintext
658 lines
33 KiB
Plaintext
* This is a box of 216 3-site water molecules in the experimental
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* geometry. It was constructed from an equilibrated
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* configuration of TIP4P (4-site water model of Jorgenson)
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* waters at 1 atm pressure and a density of 0.0334 molecules/A**-3.
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* The box edgelength is 18.856 A. The minimum image periodic
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* boundary energy for this configuration using the TIP4P
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* potentials is -2150.6833 kcal/mol.
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*
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648
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1 1 TIP3 OH2 2.53067 0.59634 -2.47655
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2 1 TIP3 H1 2.61978 1.54016 -2.60884
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3 1 TIP3 H2 1.89243 0.32098 -3.13461
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4 2 TIP3 OH2 1.46380 -0.14859 0.94227
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5 2 TIP3 H1 1.42555 -0.79496 1.64723
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6 2 TIP3 H2 1.14145 -0.61515 0.17114
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7 3 TIP3 OH2 -6.16770 -0.53438 2.53526
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8 3 TIP3 H1 -6.12649 -1.16005 3.25850
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9 3 TIP3 H2 -5.46493 0.08948 2.71730
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10 4 TIP3 OH2 5.16982 2.79045 -0.75622
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11 4 TIP3 H1 4.72909 2.07005 -0.30566
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12 4 TIP3 H2 5.15679 3.51117 -0.12645
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13 5 TIP3 OH2 -5.24439 3.91551 1.07017
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14 5 TIP3 H1 -5.61387 3.11356 0.70060
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15 5 TIP3 H2 -4.30328 3.74700 1.11651
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16 6 TIP3 OH2 -8.63434 -2.42423 -3.53695
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17 6 TIP3 H1 -9.08200 -1.57836 -3.55530
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18 6 TIP3 H2 -9.19522 -3.00381 -4.05244
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19 7 TIP3 OH2 -7.92373 -0.26227 -1.41115
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20 7 TIP3 H1 -7.71038 -1.03211 -0.88385
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21 7 TIP3 H2 -7.18597 -0.17260 -2.01439
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22 8 TIP3 OH2 2.28137 7.89462 -0.54418
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23 8 TIP3 H1 2.90101 7.21809 -0.81726
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24 8 TIP3 H2 2.07311 7.67670 0.36431
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25 9 TIP3 OH2 -0.14676 2.28355 1.34837
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26 9 TIP3 H1 0.15703 1.59769 0.75378
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27 9 TIP3 H2 0.57464 2.40242 1.96617
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28 10 TIP3 OH2 8.51622 -6.11492 2.20899
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29 10 TIP3 H1 8.56544 -5.50480 2.94490
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30 10 TIP3 H2 8.94173 -5.65383 1.48610
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31 11 TIP3 OH2 2.99394 -3.32221 1.67585
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32 11 TIP3 H1 3.13653 -4.26851 1.69601
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33 11 TIP3 H2 2.88784 -3.11523 0.74734
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34 12 TIP3 OH2 -3.85123 -5.22057 -1.05167
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35 12 TIP3 H1 -3.80812 -4.36072 -1.47004
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36 12 TIP3 H2 -4.30882 -5.77310 -1.68535
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37 13 TIP3 OH2 3.87104 -5.09001 -2.65084
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38 13 TIP3 H1 4.51747 -5.41869 -2.02608
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39 13 TIP3 H2 4.38098 -4.57211 -3.27370
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40 14 TIP3 OH2 -7.23108 -2.82399 -0.28953
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41 14 TIP3 H1 -6.57742 -3.37382 0.14248
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42 14 TIP3 H2 -7.20715 -3.09809 -1.20633
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43 15 TIP3 OH2 -2.07463 -1.27386 -1.07438
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44 15 TIP3 H1 -1.45853 -1.80032 -0.56498
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45 15 TIP3 H2 -2.66075 -1.91399 -1.47802
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46 16 TIP3 OH2 8.90768 -4.63700 4.44497
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47 16 TIP3 H1 8.21914 -3.97893 4.34963
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48 16 TIP3 H2 8.92314 -4.83421 5.38151
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49 17 TIP3 OH2 -5.04104 -6.30273 3.02241
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50 17 TIP3 H1 -5.25987 -5.77267 2.25601
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51 17 TIP3 H2 -5.70895 -6.07618 3.66955
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52 18 TIP3 OH2 2.32794 3.19738 -3.43368
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53 18 TIP3 H1 2.03245 2.87461 -4.28499
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54 18 TIP3 H2 2.00372 4.09705 -3.39242
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55 19 TIP3 OH2 -2.47190 1.37284 3.30978
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56 19 TIP3 H1 -3.21199 1.97099 3.41330
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57 19 TIP3 H2 -1.75795 1.92680 2.99414
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58 20 TIP3 OH2 5.63488 -5.79908 -0.67025
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59 20 TIP3 H1 5.41968 -6.56474 -0.13765
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60 20 TIP3 H2 6.29062 -5.32662 -0.15740
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61 21 TIP3 OH2 -5.44731 -4.41055 0.97463
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62 21 TIP3 H1 -4.83368 -3.77779 1.34787
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63 21 TIP3 H2 -4.93524 -4.88305 0.31832
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64 22 TIP3 OH2 -4.06447 3.33714 4.09693
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65 22 TIP3 H1 -4.06971 4.21649 3.71886
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66 22 TIP3 H2 -4.91806 3.25355 4.52192
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67 23 TIP3 OH2 -7.94338 3.00793 -5.12114
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68 23 TIP3 H1 -8.21529 3.23703 -6.00985
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69 23 TIP3 H2 -7.89781 3.84581 -4.66061
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70 24 TIP3 OH2 5.68159 4.62952 1.59171
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71 24 TIP3 H1 4.73996 4.68791 1.75340
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72 24 TIP3 H2 5.95820 5.53557 1.45468
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73 25 TIP3 OH2 5.98229 -7.08395 3.00910
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74 25 TIP3 H1 5.24621 -6.47324 2.97123
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75 25 TIP3 H2 6.66569 -6.66905 2.48274
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76 26 TIP3 OH2 -1.01457 -8.99722 0.47490
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77 26 TIP3 H1 -1.13215 -9.94562 0.42073
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78 26 TIP3 H2 -1.86956 -8.66461 0.74801
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79 27 TIP3 OH2 3.93371 6.41087 -1.78313
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80 27 TIP3 H1 4.35894 5.70366 -2.26817
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81 27 TIP3 H2 4.25071 7.21214 -2.19991
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82 28 TIP3 OH2 5.09336 4.31172 -3.27447
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83 28 TIP3 H1 4.83584 3.62173 -3.88588
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84 28 TIP3 H2 5.16444 3.86884 -2.42888
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85 29 TIP3 OH2 6.77938 2.87839 5.20288
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86 29 TIP3 H1 6.91901 2.28664 4.46358
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87 29 TIP3 H2 6.94666 3.75098 4.84676
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88 30 TIP3 OH2 1.25192 -0.15966 -5.02452
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89 30 TIP3 H1 0.54047 0.37531 -5.37647
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90 30 TIP3 H2 1.94288 -0.10445 -5.68463
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91 31 TIP3 OH2 1.30584 -1.70223 -7.98602
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92 31 TIP3 H1 2.00683 -1.67954 -7.33462
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93 31 TIP3 H2 1.60813 -2.33026 -8.64209
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94 32 TIP3 OH2 8.62131 -0.78181 3.26892
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95 32 TIP3 H1 7.96872 -0.08725 3.35801
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96 32 TIP3 H2 9.08634 -0.57172 2.45908
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97 33 TIP3 OH2 4.65769 0.04967 -4.07293
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98 33 TIP3 H1 3.92579 0.27804 -3.49987
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99 33 TIP3 H2 5.10491 -0.66406 -3.61818
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100 34 TIP3 OH2 4.55504 -1.77607 4.99477
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101 34 TIP3 H1 4.63495 -1.01263 5.56662
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102 34 TIP3 H2 3.95381 -1.49683 4.30428
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103 35 TIP3 OH2 -3.69694 0.68029 -2.19043
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104 35 TIP3 H1 -4.02742 0.30963 -3.00873
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105 35 TIP3 H2 -3.10853 0.00969 -1.84360
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106 36 TIP3 OH2 -2.33019 4.10835 0.49079
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107 36 TIP3 H1 -2.42506 3.52966 -0.26575
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108 36 TIP3 H2 -1.60083 3.73692 0.98707
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109 37 TIP3 OH2 -3.33039 -0.55115 1.44307
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110 37 TIP3 H1 -2.76514 -0.42973 0.68019
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111 37 TIP3 H2 -3.01150 0.08635 2.08192
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112 38 TIP3 OH2 2.97883 4.95204 2.17712
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113 38 TIP3 H1 2.73849 5.61435 2.82504
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114 38 TIP3 H2 2.78065 4.11756 2.60208
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115 39 TIP3 OH2 -2.45032 3.84812 6.16026
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116 39 TIP3 H1 -2.76157 4.63044 6.61558
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117 39 TIP3 H2 -3.10030 3.69503 5.47446
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118 40 TIP3 OH2 3.52864 -0.78804 -6.38781
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119 40 TIP3 H1 4.10819 -0.63801 -5.64092
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120 40 TIP3 H2 3.94264 -0.31730 -7.11117
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121 41 TIP3 OH2 -5.53033 0.04623 5.38883
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122 41 TIP3 H1 -5.46001 0.69691 6.08733
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123 41 TIP3 H2 -6.42111 0.14898 5.05392
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124 42 TIP3 OH2 1.25513 5.94881 -2.95250
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125 42 TIP3 H1 1.72889 6.24444 -2.17508
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126 42 TIP3 H2 0.69206 6.68697 -3.18554
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127 43 TIP3 OH2 -4.21073 5.91962 6.92364
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128 43 TIP3 H1 -4.20320 5.78359 5.97619
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129 43 TIP3 H2 -5.12669 5.80243 7.17564
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130 44 TIP3 OH2 7.22748 -9.03800 -6.57484
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131 44 TIP3 H1 6.32755 -8.89910 -6.27978
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132 44 TIP3 H2 7.47932 -8.20654 -6.97667
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133 45 TIP3 OH2 -4.70667 -0.25028 -4.60115
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134 45 TIP3 H1 -4.99854 0.51789 -5.09202
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135 45 TIP3 H2 -5.38115 -0.90966 -4.76401
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136 46 TIP3 OH2 8.41662 5.32824 -8.19845
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137 46 TIP3 H1 8.48997 6.26726 -8.02792
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138 46 TIP3 H2 9.32213 5.02310 -8.25472
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139 47 TIP3 OH2 -8.61366 2.11264 4.21383
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140 47 TIP3 H1 -9.11482 2.08458 3.39880
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141 47 TIP3 H2 -8.60829 1.20696 4.52356
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142 48 TIP3 OH2 -8.86339 4.89302 1.09785
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143 48 TIP3 H1 -7.91733 4.74872 1.07880
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144 48 TIP3 H2 -8.97576 5.67730 1.63497
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145 49 TIP3 OH2 9.33446 5.55899 6.78022
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146 49 TIP3 H1 9.28514 4.60380 6.74298
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147 49 TIP3 H2 8.50769 5.82652 7.18160
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148 50 TIP3 OH2 0.31286 5.13291 5.65636
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149 50 TIP3 H1 0.40032 5.95937 6.13127
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150 50 TIP3 H2 -0.55063 4.80329 5.90529
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151 51 TIP3 OH2 0.72744 8.90528 -4.53758
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152 51 TIP3 H1 0.65204 8.78400 -5.48406
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153 51 TIP3 H2 0.76031 9.85455 -4.41912
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154 52 TIP3 OH2 -5.61918 7.69398 -2.75668
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155 52 TIP3 H1 -5.46714 7.34602 -1.87803
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156 52 TIP3 H2 -6.47014 7.33771 -3.01196
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157 53 TIP3 OH2 3.82904 8.05930 -7.53534
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158 53 TIP3 H1 4.20388 7.31491 -8.00608
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159 53 TIP3 H2 3.83341 7.78936 -6.61701
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160 54 TIP3 OH2 3.49785 7.98501 -4.78612
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161 54 TIP3 H1 2.56283 8.08520 -4.60742
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162 54 TIP3 H2 3.77804 7.27561 -4.20780
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163 55 TIP3 OH2 6.48644 -2.94776 7.26044
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164 55 TIP3 H1 6.07912 -2.46720 6.53977
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165 55 TIP3 H2 6.52701 -3.85316 6.95252
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166 56 TIP3 OH2 -6.36461 3.43618 5.25711
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167 56 TIP3 H1 -6.14848 3.07474 6.11669
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168 56 TIP3 H2 -7.22014 3.06156 5.04746
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169 57 TIP3 OH2 -3.74581 -8.09377 1.25253
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170 57 TIP3 H1 -4.60744 -8.18095 0.84482
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171 57 TIP3 H2 -3.76824 -7.23776 1.68029
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172 58 TIP3 OH2 0.91697 -8.37173 4.62723
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173 58 TIP3 H1 1.33728 -8.78702 5.38029
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174 58 TIP3 H2 -0.01607 -8.55040 4.74443
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175 59 TIP3 OH2 4.24346 -4.61621 5.48068
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176 59 TIP3 H1 3.72941 -4.74199 6.27828
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177 59 TIP3 H2 4.08793 -3.70390 5.23630
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178 60 TIP3 OH2 5.00595 0.24479 -8.75802
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179 60 TIP3 H1 5.04803 0.02218 -9.68802
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180 60 TIP3 H2 5.85516 0.64350 -8.56803
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181 61 TIP3 OH2 0.57870 -5.87939 -8.08769
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182 61 TIP3 H1 0.32518 -5.86023 -7.16488
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183 61 TIP3 H2 0.32191 -6.75085 -8.38907
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184 62 TIP3 OH2 -3.65480 -3.12832 2.34755
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185 62 TIP3 H1 -4.29659 -3.16859 3.05656
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186 62 TIP3 H2 -3.61760 -2.20185 2.10985
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187 63 TIP3 OH2 -3.65789 -2.90731 -2.74045
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188 63 TIP3 H1 -4.55060 -3.24770 -2.79907
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189 63 TIP3 H2 -3.20723 -3.28422 -3.49613
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190 64 TIP3 OH2 1.87766 -2.49128 -3.92337
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191 64 TIP3 H1 1.46869 -1.67642 -4.21489
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192 64 TIP3 H2 2.59828 -2.63127 -4.53766
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193 65 TIP3 OH2 0.97982 -2.31564 7.56470
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194 65 TIP3 H1 0.41720 -3.02048 7.88548
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195 65 TIP3 H2 1.80616 -2.43645 8.03246
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196 66 TIP3 OH2 2.88243 -3.04524 -1.10940
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197 66 TIP3 H1 2.68688 -2.43956 -1.82434
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198 66 TIP3 H2 3.06369 -3.87872 -1.54377
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199 67 TIP3 OH2 -5.90475 -2.80797 4.21475
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200 67 TIP3 H1 -5.94281 -2.40781 5.08346
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201 67 TIP3 H2 -6.39564 -3.62473 4.30504
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202 68 TIP3 OH2 -2.53901 -5.43374 -8.98665
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203 68 TIP3 H1 -2.96994 -5.87873 -8.25691
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204 68 TIP3 H2 -3.25714 -5.06211 -9.49890
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205 69 TIP3 OH2 -9.29667 -5.69179 -1.93478
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206 69 TIP3 H1 -8.66590 -5.72058 -1.21539
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207 69 TIP3 H2 -8.84724 -6.11692 -2.66519
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208 70 TIP3 OH2 -8.02246 -4.94559 -6.51074
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209 70 TIP3 H1 -7.54829 -4.35460 -7.09565
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210 70 TIP3 H2 -8.73982 -4.41530 -6.16373
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211 71 TIP3 OH2 2.14635 -1.40711 3.56184
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212 71 TIP3 H1 2.46983 -2.03814 2.91889
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213 71 TIP3 H2 1.70628 -1.94189 4.22258
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214 72 TIP3 OH2 -1.07636 -5.47956 -1.65404
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215 72 TIP3 H1 -1.98725 -5.42288 -1.36544
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216 72 TIP3 H2 -0.57107 -5.54001 -0.84332
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217 73 TIP3 OH2 -6.24802 -3.85093 -2.82728
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218 73 TIP3 H1 -7.13722 -3.75138 -3.16732
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219 73 TIP3 H2 -5.95153 -4.69263 -3.17349
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220 74 TIP3 OH2 -2.59484 -3.85067 -5.17082
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221 74 TIP3 H1 -1.66329 -3.72167 -4.99251
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222 74 TIP3 H2 -2.80981 -3.18124 -5.82035
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223 75 TIP3 OH2 3.32883 -6.24493 1.61014
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224 75 TIP3 H1 2.65199 -6.11362 2.27411
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225 75 TIP3 H2 2.84332 -6.39998 0.79991
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226 76 TIP3 OH2 -3.92082 -2.65645 -7.60421
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227 76 TIP3 H1 -4.46331 -3.03607 -8.29545
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228 76 TIP3 H2 -3.08733 -2.46198 -8.03280
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229 77 TIP3 OH2 6.61634 9.42661 7.88690
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230 77 TIP3 H1 6.81621 9.85080 7.05243
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231 77 TIP3 H2 7.27171 9.77043 8.49394
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232 78 TIP3 OH2 -5.78568 1.90074 7.49495
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233 78 TIP3 H1 -5.05344 2.15533 8.05640
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234 78 TIP3 H2 -6.56581 2.10528 8.01049
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235 79 TIP3 OH2 0.24361 -2.69226 0.23292
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236 79 TIP3 H1 0.80795 -3.23860 -0.31412
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237 79 TIP3 H2 0.09595 -3.21407 1.02168
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238 80 TIP3 OH2 -4.75442 -6.55565 -3.34860
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239 80 TIP3 H1 -5.07147 -7.45812 -3.38406
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240 80 TIP3 H2 -3.97301 -6.55391 -3.90144
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241 81 TIP3 OH2 -1.12980 -4.30365 2.64696
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242 81 TIP3 H1 -1.96527 -3.84970 2.75720
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243 81 TIP3 H2 -0.60574 -4.02780 3.39895
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244 82 TIP3 OH2 -0.58554 1.90912 -5.66840
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245 82 TIP3 H1 -1.33044 1.40165 -5.99061
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246 82 TIP3 H2 -0.71982 1.95792 -4.72192
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247 83 TIP3 OH2 6.56435 1.04194 3.11836
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248 83 TIP3 H1 7.20623 1.49857 2.57458
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249 83 TIP3 H2 5.73404 1.15518 2.65577
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250 84 TIP3 OH2 3.31214 -5.27689 -7.46914
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251 84 TIP3 H1 2.37356 -5.16533 -7.62026
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252 84 TIP3 H2 3.60935 -4.42020 -7.16257
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253 85 TIP3 OH2 0.93367 2.09345 5.56851
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254 85 TIP3 H1 0.58828 1.71169 6.37547
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255 85 TIP3 H2 0.73368 3.02681 5.63980
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256 86 TIP3 OH2 4.03049 -3.40962 -5.80840
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257 86 TIP3 H1 4.92239 -3.54712 -5.48928
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258 86 TIP3 H2 4.08685 -2.61901 -6.34505
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259 87 TIP3 OH2 -5.46071 1.20412 0.10139
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260 87 TIP3 H1 -4.71599 1.20169 -0.49996
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261 87 TIP3 H2 -5.38305 0.38050 0.58290
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262 88 TIP3 OH2 1.53987 3.36755 -6.64294
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263 88 TIP3 H1 1.24471 4.19434 -6.26146
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264 88 TIP3 H2 0.83687 2.74824 -6.44680
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265 89 TIP3 OH2 -8.45274 -0.33519 5.41624
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266 89 TIP3 H1 -8.22988 -0.75323 6.24799
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267 89 TIP3 H2 -9.05473 -0.94769 4.99352
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268 90 TIP3 OH2 -1.43625 -0.81820 7.62921
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269 90 TIP3 H1 -1.73217 -0.98390 6.73412
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270 90 TIP3 H2 -0.50473 -1.03817 7.61860
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271 91 TIP3 OH2 3.18403 4.55500 5.51901
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272 91 TIP3 H1 2.28346 4.73826 5.25140
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273 91 TIP3 H2 3.21814 4.81393 6.43989
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274 92 TIP3 OH2 8.91536 -3.20021 -6.11373
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275 92 TIP3 H1 8.36099 -3.59641 -6.78598
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276 92 TIP3 H2 9.01572 -2.28969 -6.39140
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277 93 TIP3 OH2 8.87856 2.59996 6.72342
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278 93 TIP3 H1 8.02741 2.83834 6.35606
|
|
279 93 TIP3 H2 9.46890 2.58328 5.97013
|
|
280 94 TIP3 OH2 7.21053 5.58583 -5.64852
|
|
281 94 TIP3 H1 6.83764 4.76021 -5.33946
|
|
282 94 TIP3 H2 7.48788 5.40277 -6.54618
|
|
283 95 TIP3 OH2 4.37092 0.39378 1.37267
|
|
284 95 TIP3 H1 3.44261 0.16197 1.34560
|
|
285 95 TIP3 H2 4.82203 -0.38324 1.04255
|
|
286 96 TIP3 OH2 -3.08577 4.72194 -2.49446
|
|
287 96 TIP3 H1 -2.55855 5.49538 -2.69458
|
|
288 96 TIP3 H2 -3.96592 4.94686 -2.79606
|
|
289 97 TIP3 OH2 -7.33100 -0.41565 -7.90722
|
|
290 97 TIP3 H1 -6.71501 0.21107 -7.52774
|
|
291 97 TIP3 H2 -8.19274 -0.09967 -7.63557
|
|
292 98 TIP3 OH2 -1.65854 2.38493 -2.91803
|
|
293 98 TIP3 H1 -1.89954 3.31037 -2.87650
|
|
294 98 TIP3 H2 -2.39918 1.92606 -2.52164
|
|
295 99 TIP3 OH2 -1.14388 6.53429 3.39708
|
|
296 99 TIP3 H1 -0.78141 7.38885 3.16352
|
|
297 99 TIP3 H2 -0.61236 6.24245 4.13771
|
|
298 100 TIP3 OH2 -2.97546 7.40669 -3.37281
|
|
299 100 TIP3 H1 -3.92541 7.51243 -3.32148
|
|
300 100 TIP3 H2 -2.62365 8.22743 -3.02806
|
|
301 101 TIP3 OH2 2.40020 2.63336 3.09764
|
|
302 101 TIP3 H1 1.97433 2.40553 3.92404
|
|
303 101 TIP3 H2 2.98078 1.89454 2.91517
|
|
304 102 TIP3 OH2 4.60309 3.56241 -7.82846
|
|
305 102 TIP3 H1 4.95640 3.18239 -7.02411
|
|
306 102 TIP3 H2 3.65444 3.46889 -7.74153
|
|
307 103 TIP3 OH2 5.05862 7.18531 5.56712
|
|
308 103 TIP3 H1 4.45694 6.62960 5.07175
|
|
309 103 TIP3 H2 5.33999 7.85229 4.94086
|
|
310 104 TIP3 OH2 9.10653 8.04166 -7.62744
|
|
311 104 TIP3 H1 9.85032 8.62771 -7.76728
|
|
312 104 TIP3 H2 8.41234 8.61024 -7.29420
|
|
313 105 TIP3 OH2 -6.81879 -5.58192 4.97438
|
|
314 105 TIP3 H1 -7.71156 -5.24338 4.90678
|
|
315 105 TIP3 H2 -6.91751 -6.43731 5.39246
|
|
316 106 TIP3 OH2 5.46902 2.23461 -5.60167
|
|
317 106 TIP3 H1 5.19178 1.50654 -5.04556
|
|
318 106 TIP3 H2 6.39632 2.35381 -5.39641
|
|
319 107 TIP3 OH2 -7.16759 6.22252 3.40932
|
|
320 107 TIP3 H1 -6.95056 5.29076 3.37829
|
|
321 107 TIP3 H2 -6.92124 6.49702 4.29260
|
|
322 108 TIP3 OH2 -1.30613 4.67402 -9.38146
|
|
323 108 TIP3 H1 -1.06715 3.92583 -9.92857
|
|
324 108 TIP3 H2 -1.57500 4.28619 -8.54868
|
|
325 109 TIP3 OH2 -2.36907 4.24440 -6.92520
|
|
326 109 TIP3 H1 -2.22227 3.72438 -6.13511
|
|
327 109 TIP3 H2 -2.37190 5.15116 -6.61861
|
|
328 110 TIP3 OH2 -5.91596 1.49673 -6.41466
|
|
329 110 TIP3 H1 -6.60203 1.84898 -5.84769
|
|
330 110 TIP3 H2 -5.39317 2.25969 -6.66123
|
|
331 111 TIP3 OH2 1.91555 -5.84089 3.86424
|
|
332 111 TIP3 H1 2.61434 -5.76702 4.51421
|
|
333 111 TIP3 H2 1.53469 -6.70539 4.01853
|
|
334 112 TIP3 OH2 2.70004 -6.18872 -5.03853
|
|
335 112 TIP3 H1 2.91987 -5.71718 -5.84199
|
|
336 112 TIP3 H2 3.25844 -5.79446 -4.36847
|
|
337 113 TIP3 OH2 0.36865 5.94176 -6.17578
|
|
338 113 TIP3 H1 -0.44774 6.43873 -6.12335
|
|
339 113 TIP3 H2 0.89828 6.41711 -6.81590
|
|
340 114 TIP3 OH2 -0.09997 -4.46084 -4.20369
|
|
341 114 TIP3 H1 0.71229 -3.95652 -4.15752
|
|
342 114 TIP3 H2 -0.34467 -4.60587 -3.28973
|
|
343 115 TIP3 OH2 0.43567 -3.47457 4.98097
|
|
344 115 TIP3 H1 0.55470 -2.90103 5.73801
|
|
345 115 TIP3 H2 1.09113 -4.16263 5.09575
|
|
346 116 TIP3 OH2 0.78370 -7.37954 -3.26558
|
|
347 116 TIP3 H1 0.43705 -6.76248 -2.62115
|
|
348 116 TIP3 H2 1.44239 -6.87897 -3.74703
|
|
349 117 TIP3 OH2 -2.29304 6.98548 -6.19409
|
|
350 117 TIP3 H1 -2.13217 7.78523 -6.69483
|
|
351 117 TIP3 H2 -2.49026 7.29208 -5.30903
|
|
352 118 TIP3 OH2 -3.55860 -6.31660 -6.57833
|
|
353 118 TIP3 H1 -3.64212 -5.42829 -6.23169
|
|
354 118 TIP3 H2 -2.66857 -6.58193 -6.34665
|
|
355 119 TIP3 OH2 6.64025 -5.56754 5.81594
|
|
356 119 TIP3 H1 5.72383 -5.30537 5.72831
|
|
357 119 TIP3 H2 6.97575 -5.57064 4.91947
|
|
358 120 TIP3 OH2 5.24235 -1.81744 -0.08833
|
|
359 120 TIP3 H1 4.44479 -2.23242 -0.41683
|
|
360 120 TIP3 H2 5.68746 -2.50807 0.40272
|
|
361 121 TIP3 OH2 -5.30007 4.11062 -7.51788
|
|
362 121 TIP3 H1 -4.70792 4.81010 -7.24164
|
|
363 121 TIP3 H2 -4.84077 3.67757 -8.23742
|
|
364 122 TIP3 OH2 -6.98415 -3.22508 -8.40194
|
|
365 122 TIP3 H1 -7.02889 -2.28577 -8.22324
|
|
366 122 TIP3 H2 -7.87183 -3.46059 -8.67173
|
|
367 123 TIP3 OH2 6.32881 7.43881 1.53402
|
|
368 123 TIP3 H1 6.17324 8.11725 0.87695
|
|
369 123 TIP3 H2 7.26145 7.51074 1.73708
|
|
370 124 TIP3 OH2 -6.17595 -8.44342 0.27116
|
|
371 124 TIP3 H1 -6.40497 -8.38417 -0.65634
|
|
372 124 TIP3 H2 -6.61861 -9.23487 0.57757
|
|
373 125 TIP3 OH2 -7.24562 5.49729 -3.56826
|
|
374 125 TIP3 H1 -8.07776 5.96956 -3.54112
|
|
375 125 TIP3 H2 -6.69979 6.00705 -4.16695
|
|
376 126 TIP3 OH2 -7.95725 8.10966 7.76154
|
|
377 126 TIP3 H1 -7.41703 7.89306 8.52146
|
|
378 126 TIP3 H2 -8.43845 7.30426 7.57179
|
|
379 127 TIP3 OH2 -3.35991 7.02910 9.38196
|
|
380 127 TIP3 H1 -2.59219 6.57018 9.72288
|
|
381 127 TIP3 H2 -3.38129 6.80308 8.45208
|
|
382 128 TIP3 OH2 0.73205 6.53716 -9.24286
|
|
383 128 TIP3 H1 0.08815 5.90602 -8.92149
|
|
384 128 TIP3 H2 1.49388 6.00596 -9.47451
|
|
385 129 TIP3 OH2 3.21696 5.40921 8.11111
|
|
386 129 TIP3 H1 2.86591 4.55251 8.35415
|
|
387 129 TIP3 H2 3.94328 5.55188 8.71801
|
|
388 130 TIP3 OH2 5.33634 6.35415 -9.00906
|
|
389 130 TIP3 H1 5.61938 5.55967 -8.55637
|
|
390 130 TIP3 H2 6.07613 6.58725 -9.56995
|
|
391 131 TIP3 OH2 -8.05030 1.92007 8.71597
|
|
392 131 TIP3 H1 -7.90625 1.01814 8.42964
|
|
393 131 TIP3 H2 -8.82256 2.20628 8.22820
|
|
394 132 TIP3 OH2 -3.70893 2.26364 -9.15157
|
|
395 132 TIP3 H1 -3.64452 1.46960 -8.62093
|
|
396 132 TIP3 H2 -3.05601 2.14492 -9.84137
|
|
397 133 TIP3 OH2 -1.39469 1.88988 8.14861
|
|
398 133 TIP3 H1 -1.72331 2.16069 7.29135
|
|
399 133 TIP3 H2 -1.24287 0.94886 8.06111
|
|
400 134 TIP3 OH2 1.64341 3.31081 -9.41577
|
|
401 134 TIP3 H1 1.37482 3.49102 -8.51488
|
|
402 134 TIP3 H2 1.43697 2.38543 -9.54719
|
|
403 135 TIP3 OH2 4.33983 1.80561 5.53184
|
|
404 135 TIP3 H1 5.08531 2.39398 5.41224
|
|
405 135 TIP3 H2 3.58251 2.38758 5.59515
|
|
406 136 TIP3 OH2 -7.21765 -0.87960 8.13590
|
|
407 136 TIP3 H1 -6.80953 -1.73694 8.01496
|
|
408 136 TIP3 H2 -7.47789 -0.86547 9.05693
|
|
409 137 TIP3 OH2 -2.55955 0.23626 -6.84577
|
|
410 137 TIP3 H1 -3.01935 -0.24791 -6.15992
|
|
411 137 TIP3 H2 -2.30468 -0.43220 -7.48172
|
|
412 138 TIP3 OH2 -3.27062 -1.87103 5.51019
|
|
413 138 TIP3 H1 -3.88901 -1.19637 5.79066
|
|
414 138 TIP3 H2 -2.92650 -1.54964 4.67681
|
|
415 139 TIP3 OH2 -1.48851 -1.52056 -8.58345
|
|
416 139 TIP3 H1 -1.66901 -1.67544 -9.51062
|
|
417 139 TIP3 H2 -0.53846 -1.41269 -8.53866
|
|
418 140 TIP3 OH2 1.74920 0.60050 8.78767
|
|
419 140 TIP3 H1 2.70232 0.68441 8.76027
|
|
420 140 TIP3 H2 1.58866 -0.11132 9.40716
|
|
421 141 TIP3 OH2 7.90132 0.83386 -9.13764
|
|
422 141 TIP3 H1 7.62780 0.40941 -9.95081
|
|
423 141 TIP3 H2 7.94073 1.76531 -9.35460
|
|
424 142 TIP3 OH2 -2.93125 -4.51595 6.59250
|
|
425 142 TIP3 H1 -2.78116 -5.24482 5.99047
|
|
426 142 TIP3 H2 -2.92901 -3.73878 6.03372
|
|
427 143 TIP3 OH2 -2.51868 -6.14637 4.08524
|
|
428 143 TIP3 H1 -1.98293 -5.69470 3.43317
|
|
429 143 TIP3 H2 -3.37072 -6.25439 3.66265
|
|
430 144 TIP3 OH2 -0.93684 -0.70675 4.32476
|
|
431 144 TIP3 H1 -0.18636 -0.86300 3.75154
|
|
432 144 TIP3 H2 -1.27601 0.14491 4.04931
|
|
433 145 TIP3 OH2 3.47878 -2.89157 9.35329
|
|
434 145 TIP3 H1 3.67091 -3.82263 9.24174
|
|
435 145 TIP3 H2 4.33641 -2.46662 9.34283
|
|
436 146 TIP3 OH2 4.79550 -0.10305 7.43056
|
|
437 146 TIP3 H1 4.51400 0.60641 6.85294
|
|
438 146 TIP3 H2 5.73793 -0.17575 7.27968
|
|
439 147 TIP3 OH2 -4.45262 -3.31760 8.50406
|
|
440 147 TIP3 H1 -5.21972 -3.85012 8.29382
|
|
441 147 TIP3 H2 -3.77372 -3.62756 7.90469
|
|
442 148 TIP3 OH2 -1.71313 -8.68980 4.51660
|
|
443 148 TIP3 H1 -1.81117 -7.74348 4.41122
|
|
444 148 TIP3 H2 -2.45551 -9.06242 4.04095
|
|
445 149 TIP3 OH2 -0.44908 -4.36826 8.08044
|
|
446 149 TIP3 H1 -0.68454 -4.58759 8.98193
|
|
447 149 TIP3 H2 -1.23239 -4.57514 7.57069
|
|
448 150 TIP3 OH2 2.26658 -5.24091 7.15579
|
|
449 150 TIP3 H1 1.31912 -5.20894 7.28812
|
|
450 150 TIP3 H2 2.57925 -5.86620 7.80961
|
|
451 151 TIP3 OH2 3.90073 -6.60680 9.16098
|
|
452 151 TIP3 H1 3.80391 -7.55907 9.15517
|
|
453 151 TIP3 H2 3.57904 -6.33812 10.02153
|
|
454 152 TIP3 OH2 -6.27234 -5.39722 8.20853
|
|
455 152 TIP3 H1 -6.06060 -6.10361 7.59828
|
|
456 152 TIP3 H2 -6.38359 -5.83462 9.05265
|
|
457 153 TIP3 OH2 -1.49132 -9.39606 7.18788
|
|
458 153 TIP3 H1 -0.77948 -10.03584 7.17379
|
|
459 153 TIP3 H2 -1.59228 -9.12923 6.27419
|
|
460 154 TIP3 OH2 -1.13757 -7.71322 9.24151
|
|
461 154 TIP3 H1 -1.26935 -8.18884 8.42136
|
|
462 154 TIP3 H2 -1.73683 -6.96886 9.18622
|
|
463 155 TIP3 OH2 -1.59134 9.16981 -7.58209
|
|
464 155 TIP3 H1 -0.65827 9.32768 -7.43825
|
|
465 155 TIP3 H2 -1.85546 9.84511 -8.20694
|
|
466 156 TIP3 OH2 -8.02285 3.80619 -8.09928
|
|
467 156 TIP3 H1 -7.10893 3.88508 -7.82589
|
|
468 156 TIP3 H2 -8.01554 3.11915 -8.76572
|
|
469 157 TIP3 OH2 -9.37379 9.19904 -3.02189
|
|
470 157 TIP3 H1 -10.02108 8.73721 -3.55477
|
|
471 157 TIP3 H2 -9.01933 8.52737 -2.43927
|
|
472 158 TIP3 OH2 -8.50387 7.27974 -1.21727
|
|
473 158 TIP3 H1 -8.83819 6.39947 -1.04525
|
|
474 158 TIP3 H2 -8.28163 7.62524 -0.35271
|
|
475 159 TIP3 OH2 9.04461 8.08938 1.76321
|
|
476 159 TIP3 H1 9.02328 8.27422 2.70215
|
|
477 159 TIP3 H2 9.73523 8.65778 1.42235
|
|
478 160 TIP3 OH2 8.60790 7.65649 4.68512
|
|
479 160 TIP3 H1 8.12077 6.92090 4.31386
|
|
480 160 TIP3 H2 9.15717 7.26288 5.36306
|
|
481 161 TIP3 OH2 7.05863 3.44630 9.32315
|
|
482 161 TIP3 H1 6.19274 3.34127 9.71738
|
|
483 161 TIP3 H2 7.43522 4.20463 9.76962
|
|
484 162 TIP3 OH2 8.35960 1.70267 -5.16260
|
|
485 162 TIP3 H1 9.20974 2.12376 -5.03544
|
|
486 162 TIP3 H2 8.36511 0.96268 -4.55546
|
|
487 163 TIP3 OH2 8.75416 -0.24359 -3.33903
|
|
488 163 TIP3 H1 8.02762 -0.72333 -2.94127
|
|
489 163 TIP3 H2 9.33549 -0.03812 -2.60687
|
|
490 164 TIP3 OH2 8.51328 2.54116 1.60873
|
|
491 164 TIP3 H1 9.34670 2.16316 1.32809
|
|
492 164 TIP3 H2 8.62531 3.48428 1.48964
|
|
493 165 TIP3 OH2 6.99951 5.41891 3.91557
|
|
494 165 TIP3 H1 6.35204 5.74406 4.54109
|
|
495 165 TIP3 H2 6.48191 4.97868 3.24140
|
|
496 166 TIP3 OH2 9.02247 -0.34274 -6.94790
|
|
497 166 TIP3 H1 8.50058 0.01367 -7.66681
|
|
498 166 TIP3 H2 8.98939 0.33204 -6.26981
|
|
499 167 TIP3 OH2 7.37137 -3.10318 -8.39719
|
|
500 167 TIP3 H1 7.46781 -2.43648 -9.07722
|
|
501 167 TIP3 H2 7.23133 -3.91855 -8.87864
|
|
502 168 TIP3 OH2 6.54084 -1.72294 -2.77616
|
|
503 168 TIP3 H1 6.39072 -2.66808 -2.79638
|
|
504 168 TIP3 H2 6.18729 -1.44180 -1.93225
|
|
505 169 TIP3 OH2 -8.42392 0.35528 1.23422
|
|
506 169 TIP3 H1 -8.23963 0.27345 0.29851
|
|
507 169 TIP3 H2 -7.57463 0.23098 1.65786
|
|
508 170 TIP3 OH2 7.39713 0.24739 6.86267
|
|
509 170 TIP3 H1 7.97986 -0.48738 7.05439
|
|
510 170 TIP3 H2 7.96106 1.01942 6.90925
|
|
511 171 TIP3 OH2 8.89384 -1.85003 7.54721
|
|
512 171 TIP3 H1 8.03051 -2.22882 7.38168
|
|
513 171 TIP3 H2 9.49821 -2.58855 7.47279
|
|
514 172 TIP3 OH2 6.61875 -5.69520 -9.27964
|
|
515 172 TIP3 H1 7.22933 -6.06652 -8.64282
|
|
516 172 TIP3 H2 5.78190 -6.11651 -9.08364
|
|
517 173 TIP3 OH2 6.25132 -4.14036 -4.31365
|
|
518 173 TIP3 H1 6.53103 -5.04732 -4.18948
|
|
519 173 TIP3 H2 7.01049 -3.70621 -4.70273
|
|
520 174 TIP3 OH2 6.86315 -3.55862 1.12224
|
|
521 174 TIP3 H1 7.79595 -3.34663 1.08784
|
|
522 174 TIP3 H2 6.62790 -3.45741 2.04454
|
|
523 175 TIP3 OH2 6.89234 -2.82209 3.89818
|
|
524 175 TIP3 H1 6.04947 -2.55405 4.26416
|
|
525 175 TIP3 H2 7.33477 -1.99990 3.68729
|
|
526 176 TIP3 OH2 -8.82644 -4.37422 7.37510
|
|
527 176 TIP3 H1 -7.90695 -4.49639 7.61141
|
|
528 176 TIP3 H2 -9.27599 -5.12425 7.76445
|
|
529 177 TIP3 OH2 9.17550 -8.84207 9.25168
|
|
530 177 TIP3 H1 9.52520 -9.49572 8.64615
|
|
531 177 TIP3 H2 9.32245 -8.00466 8.81194
|
|
532 178 TIP3 OH2 6.86480 -6.87743 -4.26545
|
|
533 178 TIP3 H1 7.04730 -7.32628 -3.43995
|
|
534 178 TIP3 H2 6.26509 -7.46199 -4.72899
|
|
535 179 TIP3 OH2 -7.60519 -6.06206 0.26639
|
|
536 179 TIP3 H1 -7.16003 -6.85381 0.56836
|
|
537 179 TIP3 H2 -7.13889 -5.34554 0.69695
|
|
538 180 TIP3 OH2 -9.30116 -3.06276 1.33541
|
|
539 180 TIP3 H1 -8.80918 -3.28371 0.54461
|
|
540 180 TIP3 H2 -8.93907 -2.22242 1.61636
|
|
541 181 TIP3 OH2 8.69522 -6.73261 7.60081
|
|
542 181 TIP3 H1 7.77779 -6.46190 7.56516
|
|
543 181 TIP3 H2 8.81816 -7.26777 6.81678
|
|
544 182 TIP3 OH2 8.73142 -6.80962 -7.73742
|
|
545 182 TIP3 H1 9.14368 -7.53105 -8.21262
|
|
546 182 TIP3 H2 9.41307 -6.14016 -7.67899
|
|
547 183 TIP3 OH2 -8.98751 -6.80485 -4.61035
|
|
548 183 TIP3 H1 -9.91267 -6.59619 -4.73980
|
|
549 183 TIP3 H2 -8.53352 -6.32077 -5.30012
|
|
550 184 TIP3 OH2 5.78321 8.17932 -2.66461
|
|
551 184 TIP3 H1 6.43550 7.83153 -3.27270
|
|
552 184 TIP3 H2 6.29359 8.66764 -2.01864
|
|
553 185 TIP3 OH2 -9.02397 -8.06695 3.73390
|
|
554 185 TIP3 H1 -9.68892 -8.31292 4.37699
|
|
555 185 TIP3 H2 -9.46684 -7.44491 3.15670
|
|
556 186 TIP3 OH2 -6.83204 5.10846 7.87848
|
|
557 186 TIP3 H1 -7.65279 5.28311 7.41795
|
|
558 186 TIP3 H2 -7.08426 5.03493 8.79892
|
|
559 187 TIP3 OH2 -3.87775 6.08258 4.13688
|
|
560 187 TIP3 H1 -4.30264 6.89243 3.85434
|
|
561 187 TIP3 H2 -2.97347 6.16799 3.83486
|
|
562 188 TIP3 OH2 0.43339 7.48158 7.09625
|
|
563 188 TIP3 H1 0.61814 7.14819 7.97428
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564 188 TIP3 H2 1.27984 7.79144 6.77417
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565 189 TIP3 OH2 2.77843 8.76747 6.34039
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|
566 189 TIP3 H1 3.45532 8.13470 6.10031
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567 189 TIP3 H2 3.10031 9.16852 7.14772
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568 190 TIP3 OH2 7.69581 -8.64298 5.41989
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569 190 TIP3 H1 6.88316 -8.31795 5.03236
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570 190 TIP3 H2 7.92866 -9.40313 4.88680
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571 191 TIP3 OH2 -6.47608 9.33897 4.18441
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|
572 191 TIP3 H1 -7.19644 9.77907 3.73318
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|
573 191 TIP3 H2 -6.84168 9.08844 5.03281
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574 192 TIP3 OH2 -4.00882 8.93936 3.21413
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575 192 TIP3 H1 -4.87360 9.01121 3.61814
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576 192 TIP3 H2 -4.06392 9.48609 2.43038
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577 193 TIP3 OH2 0.70174 8.82725 2.38973
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578 193 TIP3 H1 0.24514 9.35622 1.73557
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|
579 193 TIP3 H2 0.86454 9.43039 3.11496
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580 194 TIP3 OH2 3.02937 7.70521 3.33476
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581 194 TIP3 H1 2.12474 7.87023 3.06897
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582 194 TIP3 H2 3.45823 8.55843 3.26910
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|
583 195 TIP3 OH2 5.63356 9.27512 3.62954
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584 195 TIP3 H1 5.45176 10.19101 3.41903
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585 195 TIP3 H2 5.81034 8.86483 2.78300
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|
586 196 TIP3 OH2 -7.06127 7.96222 1.09459
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|
587 196 TIP3 H1 -7.07967 7.53673 1.95182
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|
588 196 TIP3 H2 -6.25648 7.64372 0.68581
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|
589 197 TIP3 OH2 -4.91996 6.67209 -0.25042
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|
590 197 TIP3 H1 -5.13889 5.75583 -0.08082
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|
591 197 TIP3 H2 -4.09574 6.81213 0.21572
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|
592 198 TIP3 OH2 -2.38271 7.14202 0.59838
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|
593 198 TIP3 H1 -2.17014 6.25392 0.31147
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|
594 198 TIP3 H2 -2.31820 7.10779 1.55278
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|
595 199 TIP3 OH2 1.12566 -7.19392 -0.25729
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|
596 199 TIP3 H1 0.45134 -7.82336 -0.00171
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|
597 199 TIP3 H2 1.68958 -7.67803 -0.86050
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|
598 200 TIP3 OH2 6.26838 -9.08652 -0.14458
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|
599 200 TIP3 H1 6.87214 -8.53898 -0.64648
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|
600 200 TIP3 H2 5.39858 -8.76748 -0.38517
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|
601 201 TIP3 OH2 7.99542 -7.94765 -1.81149
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|
602 201 TIP3 H1 8.60717 -8.46208 -2.33813
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|
603 201 TIP3 H2 8.37776 -7.07044 -1.78805
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|
604 202 TIP3 OH2 -6.54759 -8.55989 -2.43530
|
|
605 202 TIP3 H1 -7.32461 -8.79440 -2.94271
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|
606 202 TIP3 H2 -6.01723 -9.35668 -2.42650
|
|
607 203 TIP3 OH2 -7.71125 -8.76208 -6.63169
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|
608 203 TIP3 H1 -7.27218 -8.15103 -7.22334
|
|
609 203 TIP3 H2 -8.34501 -8.22367 -6.15769
|
|
610 204 TIP3 OH2 -1.96833 -8.63318 -2.62199
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|
611 204 TIP3 H1 -1.09399 -8.24475 -2.65156
|
|
612 204 TIP3 H2 -2.10425 -8.84840 -1.69927
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|
613 205 TIP3 OH2 3.58851 -8.60320 -0.97282
|
|
614 205 TIP3 H1 3.66467 -8.50804 -1.92222
|
|
615 205 TIP3 H2 3.31343 -9.51091 -0.84391
|
|
616 206 TIP3 OH2 4.94177 -8.57742 -5.28032
|
|
617 206 TIP3 H1 4.23888 -7.96250 -5.49018
|
|
618 206 TIP3 H2 4.49691 -9.41475 -5.14923
|
|
619 207 TIP3 OH2 -7.81030 7.18614 -5.73418
|
|
620 207 TIP3 H1 -8.49531 7.14803 -6.40167
|
|
621 207 TIP3 H2 -7.80658 8.09890 -5.44597
|
|
622 208 TIP3 OH2 -5.85034 -6.84593 -8.18928
|
|
623 208 TIP3 H1 -5.35900 -7.47569 -8.71673
|
|
624 208 TIP3 H2 -5.22671 -6.54999 -7.52616
|
|
625 209 TIP3 OH2 -0.82433 -6.55278 -5.73223
|
|
626 209 TIP3 H1 -0.64620 -7.19946 -5.04937
|
|
627 209 TIP3 H2 -0.87771 -5.71901 -5.26512
|
|
628 210 TIP3 OH2 1.05405 8.39563 -7.33656
|
|
629 210 TIP3 H1 1.92007 8.76237 -7.51474
|
|
630 210 TIP3 H2 0.80733 7.95643 -8.15048
|
|
631 211 TIP3 OH2 7.76301 7.95866 -4.65745
|
|
632 211 TIP3 H1 7.56872 7.21087 -5.22249
|
|
633 211 TIP3 H2 7.72402 8.71667 -5.24066
|
|
634 212 TIP3 OH2 -6.58979 -8.04570 7.08232
|
|
635 212 TIP3 H1 -6.95597 -8.81144 7.52479
|
|
636 212 TIP3 H2 -5.67694 -8.01668 7.36883
|
|
637 213 TIP3 OH2 -4.61671 -8.69526 8.61803
|
|
638 213 TIP3 H1 -3.71835 -8.96924 8.43337
|
|
639 213 TIP3 H2 -5.00340 -9.43766 9.08229
|
|
640 214 TIP3 OH2 -5.99218 8.10622 -8.70897
|
|
641 214 TIP3 H1 -6.25972 8.39251 -7.83566
|
|
642 214 TIP3 H2 -5.22092 7.56014 -8.55672
|
|
643 215 TIP3 OH2 3.80452 -9.36273 8.80031
|
|
644 215 TIP3 H1 3.88124 -9.78866 9.65408
|
|
645 215 TIP3 H2 4.69818 -9.34926 8.45766
|
|
646 216 TIP3 OH2 6.98063 6.70990 7.49273
|
|
647 216 TIP3 H1 6.19882 6.52370 6.97279
|
|
648 216 TIP3 H2 6.90862 7.63933 7.70998
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