USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 82:sc= 1.1 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0227 K(o=-0.023,f=-1.4) USER MOD Single : A 18 ASN : amide:sc=-0.00375 X(o=-0.0037,f=-0.11) USER MOD Single : A 19 TYR OH : rot 151:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.137 K(o=-0.14,f=-0.89) USER MOD Single : B 4 GLN : amide:sc= 0.305 X(o=0.31,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.324 X(o=-0.32,f=-0.48) USER MOD Single : B 9 SER OG : rot 180:sc= 0.171 USER MOD Single : B 10 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.081) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot -30:sc= 0.0018 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.836 -0.506 -2.261 1.00 25.00 N ATOM 10 CA ILE A 2 1.046 -0.976 -3.406 1.00 25.00 C ATOM 11 C ILE A 2 1.140 -2.499 -3.594 1.00 25.00 C ATOM 12 O ILE A 2 0.190 -3.134 -4.024 1.00 25.00 O ATOM 13 CB ILE A 2 1.505 -0.225 -4.713 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.536 -0.482 -5.889 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.954 -0.638 -5.121 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.781 0.267 -5.798 1.00 25.00 C ATOM 0 HA ILE A 2 -0.001 -0.748 -3.204 1.00 25.00 H new ATOM 0 HB ILE A 2 1.493 0.841 -4.486 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.033 -0.205 -6.819 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.328 -1.551 -5.944 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.243 -0.104 -6.026 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.644 -0.387 -4.315 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.988 -1.712 -5.307 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.397 0.026 -6.664 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -1.304 -0.026 -4.888 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.589 1.340 -5.776 1.00 25.00 H new ATOM 28 N VAL A 3 2.268 -3.094 -3.232 1.00 25.00 N ATOM 29 CA VAL A 3 2.435 -4.542 -3.377 1.00 25.00 C ATOM 30 C VAL A 3 1.479 -5.288 -2.441 1.00 25.00 C ATOM 31 O VAL A 3 0.782 -6.198 -2.867 1.00 25.00 O ATOM 32 CB VAL A 3 3.911 -4.952 -3.114 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.077 -6.479 -3.061 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.809 -4.388 -4.221 1.00 25.00 C ATOM 0 H VAL A 3 3.075 -2.608 -2.840 1.00 25.00 H new ATOM 0 HA VAL A 3 2.188 -4.819 -4.402 1.00 25.00 H new ATOM 0 HB VAL A 3 4.200 -4.543 -2.146 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.123 -6.725 -2.875 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.461 -6.884 -2.258 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.766 -6.912 -4.012 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.843 -4.677 -4.033 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.490 -4.784 -5.185 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.733 -3.301 -4.233 1.00 25.00 H new ATOM 44 N GLU A 4 1.399 -4.892 -1.182 1.00 25.00 N ATOM 45 CA GLU A 4 0.520 -5.580 -0.241 1.00 25.00 C ATOM 46 C GLU A 4 -0.953 -5.283 -0.522 1.00 25.00 C ATOM 47 O GLU A 4 -1.823 -6.127 -0.318 1.00 25.00 O ATOM 48 CB GLU A 4 0.895 -5.202 1.181 1.00 25.00 C ATOM 49 CG GLU A 4 2.229 -5.800 1.608 1.00 25.00 C ATOM 50 CD GLU A 4 2.609 -5.423 3.010 1.00 25.00 C ATOM 51 OE1 GLU A 4 3.616 -4.843 3.288 1.00 25.00 O ATOM 52 OE2 GLU A 4 1.765 -5.792 3.903 1.00 25.00 O ATOM 0 H GLU A 4 1.922 -4.110 -0.788 1.00 25.00 H new ATOM 0 HA GLU A 4 0.655 -6.654 -0.368 1.00 25.00 H new ATOM 0 HB2 GLU A 4 0.943 -4.116 1.265 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.114 -5.540 1.862 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.178 -6.886 1.529 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.008 -5.467 0.922 1.00 25.00 H new ATOM 60 N GLN A 5 -1.223 -4.095 -1.026 1.00 25.00 N ATOM 61 CA GLN A 5 -2.590 -3.695 -1.334 1.00 25.00 C ATOM 62 C GLN A 5 -3.124 -4.353 -2.609 1.00 25.00 C ATOM 63 O GLN A 5 -4.295 -4.696 -2.667 1.00 25.00 O ATOM 64 CB GLN A 5 -2.681 -2.171 -1.462 1.00 25.00 C ATOM 65 CG GLN A 5 -3.215 -1.467 -0.205 1.00 25.00 C ATOM 66 CD GLN A 5 -2.152 -1.246 0.871 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.395 -2.137 1.233 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.110 -0.044 1.395 1.00 25.00 N ATOM 0 H GLN A 5 -0.518 -3.388 -1.232 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.212 -4.036 -0.506 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.692 -1.777 -1.694 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.327 -1.926 -2.305 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.637 -0.503 -0.490 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.028 -2.059 0.215 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.755 0.676 1.071 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -1.432 0.170 2.127 1.00 25.00 H new ATOM 77 N CYS A 6 -2.287 -4.522 -3.626 1.00 25.00 N ATOM 78 CA CYS A 6 -2.740 -5.061 -4.912 1.00 25.00 C ATOM 79 C CYS A 6 -2.229 -6.448 -5.279 1.00 25.00 C ATOM 80 O CYS A 6 -2.976 -7.249 -5.830 1.00 25.00 O ATOM 81 CB CYS A 6 -2.340 -4.109 -6.030 1.00 25.00 C ATOM 82 SG CYS A 6 -3.174 -2.500 -5.950 1.00 25.00 S ATOM 0 H CYS A 6 -1.293 -4.296 -3.590 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.819 -5.159 -4.795 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.262 -3.952 -5.993 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.562 -4.576 -6.990 1.00 25.00 H new ATOM 87 N CYS A 7 -0.968 -6.752 -5.019 1.00 25.00 N ATOM 88 CA CYS A 7 -0.460 -8.072 -5.400 1.00 25.00 C ATOM 89 C CYS A 7 -1.042 -9.051 -4.387 1.00 25.00 C ATOM 90 O CYS A 7 -1.664 -10.045 -4.752 1.00 25.00 O ATOM 91 CB CYS A 7 1.078 -8.119 -5.378 1.00 25.00 C ATOM 92 SG CYS A 7 1.890 -6.952 -6.517 1.00 25.00 S ATOM 0 H CYS A 7 -0.295 -6.135 -4.564 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.754 -8.320 -6.420 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.420 -7.913 -4.364 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.401 -9.131 -5.624 1.00 25.00 H new ATOM 97 N THR A 8 -0.850 -8.734 -3.116 1.00 25.00 N ATOM 98 CA THR A 8 -1.324 -9.576 -2.023 1.00 25.00 C ATOM 99 C THR A 8 -2.833 -9.470 -1.787 1.00 25.00 C ATOM 100 O THR A 8 -3.498 -10.484 -1.604 1.00 25.00 O ATOM 101 CB THR A 8 -0.591 -9.187 -0.724 1.00 25.00 C ATOM 102 OG1 THR A 8 0.819 -9.210 -0.971 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.884 -10.139 0.425 1.00 25.00 C ATOM 0 H THR A 8 -0.364 -7.891 -2.812 1.00 25.00 H new ATOM 0 HA THR A 8 -1.112 -10.607 -2.307 1.00 25.00 H new ATOM 0 HB THR A 8 -0.942 -8.196 -0.436 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.298 -8.963 -0.153 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.341 -9.815 1.313 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.954 -10.139 0.634 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.567 -11.146 0.153 1.00 25.00 H new ATOM 111 N SER A 9 -3.380 -8.264 -1.807 1.00 25.00 N ATOM 112 CA SER A 9 -4.803 -8.062 -1.528 1.00 25.00 C ATOM 113 C SER A 9 -5.581 -7.510 -2.720 1.00 25.00 C ATOM 114 O SER A 9 -5.041 -7.376 -3.805 1.00 25.00 O ATOM 115 CB SER A 9 -4.966 -7.109 -0.350 1.00 25.00 C ATOM 116 OG SER A 9 -4.051 -7.434 0.685 1.00 25.00 O ATOM 0 H SER A 9 -2.865 -7.408 -2.013 1.00 25.00 H new ATOM 0 HA SER A 9 -5.214 -9.045 -1.298 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.801 -6.083 -0.680 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.986 -7.162 0.029 1.00 25.00 H new ATOM 0 HG SER A 9 -3.177 -7.039 0.485 1.00 25.00 H new ATOM 122 N ILE A 10 -6.860 -7.226 -2.518 1.00 25.00 N ATOM 123 CA ILE A 10 -7.702 -6.654 -3.569 1.00 25.00 C ATOM 124 C ILE A 10 -7.628 -5.138 -3.441 1.00 25.00 C ATOM 125 O ILE A 10 -7.838 -4.592 -2.354 1.00 25.00 O ATOM 126 CB ILE A 10 -9.197 -7.082 -3.401 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.363 -8.615 -3.498 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.103 -6.371 -4.442 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.102 -9.204 -4.890 1.00 25.00 C ATOM 0 H ILE A 10 -7.343 -7.382 -1.633 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.349 -7.006 -4.538 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.511 -6.773 -2.404 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.684 -9.085 -2.787 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.376 -8.877 -3.192 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.136 -6.688 -4.301 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -10.033 -5.292 -4.308 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.777 -6.634 -5.448 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.243 -10.284 -4.860 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.798 -8.767 -5.606 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -8.080 -8.979 -5.194 1.00 25.00 H new ATOM 141 N CYS A 11 -7.374 -4.454 -4.545 1.00 25.00 N ATOM 142 CA CYS A 11 -7.359 -2.994 -4.567 1.00 25.00 C ATOM 143 C CYS A 11 -8.227 -2.500 -5.709 1.00 25.00 C ATOM 144 O CYS A 11 -8.479 -3.222 -6.680 1.00 25.00 O ATOM 145 CB CYS A 11 -5.931 -2.478 -4.708 1.00 25.00 C ATOM 146 SG CYS A 11 -5.127 -2.959 -6.269 1.00 25.00 S ATOM 0 H CYS A 11 -7.173 -4.888 -5.446 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.760 -2.614 -3.627 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.939 -1.391 -4.634 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.336 -2.850 -3.874 1.00 25.00 H new ATOM 151 N SER A 12 -8.705 -1.282 -5.555 1.00 25.00 N ATOM 152 CA SER A 12 -9.627 -0.678 -6.509 1.00 25.00 C ATOM 153 C SER A 12 -9.003 0.561 -7.114 1.00 25.00 C ATOM 154 O SER A 12 -8.081 1.154 -6.543 1.00 25.00 O ATOM 155 CB SER A 12 -10.931 -0.291 -5.798 1.00 25.00 C ATOM 156 OG SER A 12 -11.517 -1.414 -5.166 1.00 25.00 O ATOM 0 H SER A 12 -8.468 -0.679 -4.767 1.00 25.00 H new ATOM 0 HA SER A 12 -9.841 -1.399 -7.298 1.00 25.00 H new ATOM 0 HB2 SER A 12 -10.730 0.483 -5.058 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.631 0.131 -6.519 1.00 25.00 H new ATOM 0 HG SER A 12 -12.345 -1.142 -4.718 1.00 25.00 H new ATOM 162 N LEU A 13 -9.563 0.996 -8.236 1.00 25.00 N ATOM 163 CA LEU A 13 -9.114 2.199 -8.927 1.00 25.00 C ATOM 164 C LEU A 13 -9.096 3.418 -7.994 1.00 25.00 C ATOM 165 O LEU A 13 -8.200 4.257 -8.069 1.00 25.00 O ATOM 166 CB LEU A 13 -10.023 2.446 -10.146 1.00 25.00 C ATOM 167 CG LEU A 13 -11.528 2.675 -9.904 1.00 25.00 C ATOM 168 CD1 LEU A 13 -11.980 3.930 -10.634 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.340 1.468 -10.363 1.00 25.00 C ATOM 0 H LEU A 13 -10.343 0.524 -8.694 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.088 2.049 -9.263 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.636 3.315 -10.678 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -9.921 1.592 -10.815 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.695 2.806 -8.835 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.044 4.088 -10.460 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.420 4.788 -10.263 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.800 3.814 -11.703 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.399 1.652 -10.183 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.177 1.303 -11.428 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.025 0.585 -9.807 1.00 25.00 H new ATOM 181 N TYR A 14 -10.041 3.452 -7.067 1.00 25.00 N ATOM 182 CA TYR A 14 -10.160 4.537 -6.104 1.00 25.00 C ATOM 183 C TYR A 14 -8.894 4.694 -5.260 1.00 25.00 C ATOM 184 O TYR A 14 -8.398 5.801 -5.097 1.00 25.00 O ATOM 185 CB TYR A 14 -11.355 4.250 -5.186 1.00 25.00 C ATOM 186 CG TYR A 14 -11.803 5.446 -4.383 1.00 25.00 C ATOM 187 CD1 TYR A 14 -11.225 5.738 -3.130 1.00 25.00 C ATOM 188 CD2 TYR A 14 -12.831 6.283 -4.860 1.00 25.00 C ATOM 189 CE1 TYR A 14 -11.656 6.859 -2.372 1.00 25.00 C ATOM 190 CE2 TYR A 14 -13.267 7.402 -4.104 1.00 25.00 C ATOM 191 CZ TYR A 14 -12.670 7.684 -2.872 1.00 25.00 C ATOM 192 OH TYR A 14 -13.081 8.775 -2.160 1.00 25.00 O ATOM 0 H TYR A 14 -10.749 2.726 -6.961 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.306 5.468 -6.652 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.190 3.896 -5.791 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.091 3.443 -4.503 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -10.444 5.101 -2.742 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -13.293 6.070 -5.813 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -11.204 7.074 -1.415 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -14.058 8.034 -4.480 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.791 9.238 -2.652 1.00 25.00 H new ATOM 202 N GLN A 15 -8.343 3.599 -4.747 1.00 25.00 N ATOM 203 CA GLN A 15 -7.108 3.709 -3.980 1.00 25.00 C ATOM 204 C GLN A 15 -5.942 3.909 -4.923 1.00 25.00 C ATOM 205 O GLN A 15 -5.012 4.638 -4.602 1.00 25.00 O ATOM 206 CB GLN A 15 -6.865 2.481 -3.099 1.00 25.00 C ATOM 207 CG GLN A 15 -7.835 2.373 -1.913 1.00 25.00 C ATOM 208 CD GLN A 15 -7.379 1.350 -0.882 1.00 25.00 C ATOM 209 OE1 GLN A 15 -6.278 0.822 -0.955 1.00 25.00 O ATOM 210 NE2 GLN A 15 -8.216 1.091 0.090 1.00 25.00 N ATOM 0 H GLN A 15 -8.717 2.655 -4.843 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.203 4.569 -3.318 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.951 1.583 -3.711 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.843 2.512 -2.720 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.931 3.348 -1.436 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -8.824 2.099 -2.280 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.126 1.552 0.116 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.959 0.428 0.821 1.00 25.00 H new ATOM 219 N LEU A 16 -6.002 3.292 -6.100 1.00 25.00 N ATOM 220 CA LEU A 16 -4.917 3.422 -7.073 1.00 25.00 C ATOM 221 C LEU A 16 -4.600 4.872 -7.408 1.00 25.00 C ATOM 222 O LEU A 16 -3.433 5.246 -7.516 1.00 25.00 O ATOM 223 CB LEU A 16 -5.218 2.658 -8.347 1.00 25.00 C ATOM 224 CG LEU A 16 -4.330 1.419 -8.461 1.00 25.00 C ATOM 225 CD1 LEU A 16 -4.798 0.325 -7.524 1.00 25.00 C ATOM 226 CD2 LEU A 16 -4.331 0.902 -9.871 1.00 25.00 C ATOM 0 H LEU A 16 -6.779 2.704 -6.402 1.00 25.00 H new ATOM 0 HA LEU A 16 -4.037 2.989 -6.597 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.267 2.361 -8.359 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -5.060 3.305 -9.210 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.317 1.710 -8.182 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -4.148 -0.544 -7.626 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.762 0.686 -6.496 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -5.821 0.045 -7.774 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -3.694 0.020 -9.935 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -5.348 0.637 -10.161 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -3.952 1.673 -10.542 1.00 25.00 H new ATOM 238 N GLU A 17 -5.629 5.701 -7.501 1.00 25.00 N ATOM 239 CA GLU A 17 -5.443 7.129 -7.753 1.00 25.00 C ATOM 240 C GLU A 17 -4.478 7.772 -6.741 1.00 25.00 C ATOM 241 O GLU A 17 -3.673 8.631 -7.105 1.00 25.00 O ATOM 242 CB GLU A 17 -6.789 7.858 -7.676 1.00 25.00 C ATOM 243 CG GLU A 17 -7.692 7.628 -8.867 1.00 25.00 C ATOM 244 CD GLU A 17 -9.005 8.344 -8.734 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.854 8.055 -7.948 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.134 9.321 -9.559 1.00 25.00 O ATOM 0 H GLU A 17 -6.603 5.413 -7.406 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.014 7.223 -8.751 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.310 7.539 -6.773 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.604 8.928 -7.577 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.188 7.964 -9.773 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.874 6.559 -8.981 1.00 25.00 H new ATOM 254 N ASN A 18 -4.516 7.342 -5.485 1.00 25.00 N ATOM 255 CA ASN A 18 -3.655 7.953 -4.468 1.00 25.00 C ATOM 256 C ASN A 18 -2.194 7.635 -4.725 1.00 25.00 C ATOM 257 O ASN A 18 -1.317 8.408 -4.354 1.00 25.00 O ATOM 258 CB ASN A 18 -4.041 7.473 -3.068 1.00 25.00 C ATOM 259 CG ASN A 18 -5.422 7.903 -2.674 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.777 9.056 -2.789 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.215 6.974 -2.226 1.00 25.00 N ATOM 0 H ASN A 18 -5.117 6.591 -5.147 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.796 9.032 -4.528 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -3.978 6.385 -3.030 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.323 7.859 -2.344 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.171 7.206 -1.958 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.880 6.014 -2.143 1.00 25.00 H new ATOM 268 N TYR A 19 -1.929 6.523 -5.396 1.00 25.00 N ATOM 269 CA TYR A 19 -0.557 6.127 -5.691 1.00 25.00 C ATOM 270 C TYR A 19 -0.048 6.878 -6.910 1.00 25.00 C ATOM 271 O TYR A 19 1.128 6.829 -7.227 1.00 25.00 O ATOM 272 CB TYR A 19 -0.479 4.628 -5.954 1.00 25.00 C ATOM 273 CG TYR A 19 -0.834 3.779 -4.755 1.00 25.00 C ATOM 274 CD1 TYR A 19 0.113 3.509 -3.744 1.00 25.00 C ATOM 275 CD2 TYR A 19 -2.116 3.221 -4.634 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.230 2.684 -2.635 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.460 2.405 -3.535 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.519 2.146 -2.542 1.00 25.00 C ATOM 279 OH TYR A 19 -1.835 1.345 -1.474 1.00 25.00 O ATOM 0 H TYR A 19 -2.641 5.881 -5.745 1.00 25.00 H new ATOM 0 HA TYR A 19 0.063 6.370 -4.828 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.149 4.377 -6.776 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.531 4.378 -6.279 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.105 3.931 -3.812 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.854 3.420 -5.397 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.502 2.474 -1.869 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.451 1.982 -3.464 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.792 1.422 -1.279 1.00 25.00 H new ATOM 337 N VAL B 2 -12.154 -3.303 -13.097 1.00 25.00 N ATOM 338 CA VAL B 2 -12.767 -4.034 -11.989 1.00 25.00 C ATOM 339 C VAL B 2 -11.676 -4.256 -10.939 1.00 25.00 C ATOM 340 O VAL B 2 -10.493 -4.379 -11.276 1.00 25.00 O ATOM 341 CB VAL B 2 -13.414 -5.374 -12.464 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.363 -6.366 -12.975 1.00 25.00 C ATOM 343 CG2 VAL B 2 -14.245 -6.013 -11.346 1.00 25.00 C ATOM 0 HA VAL B 2 -13.587 -3.459 -11.560 1.00 25.00 H new ATOM 0 HB VAL B 2 -14.076 -5.129 -13.295 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.855 -7.284 -13.295 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.828 -5.928 -13.818 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.657 -6.592 -12.176 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.683 -6.944 -11.705 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -13.604 -6.220 -10.489 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -15.040 -5.329 -11.047 1.00 25.00 H new ATOM 353 N ASN B 3 -12.070 -4.257 -9.673 1.00 25.00 N ATOM 354 CA ASN B 3 -11.132 -4.452 -8.575 1.00 25.00 C ATOM 355 C ASN B 3 -10.731 -5.921 -8.542 1.00 25.00 C ATOM 356 O ASN B 3 -11.555 -6.808 -8.777 1.00 25.00 O ATOM 357 CB ASN B 3 -11.740 -3.996 -7.238 1.00 25.00 C ATOM 358 CG ASN B 3 -12.976 -4.776 -6.861 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.904 -5.807 -6.228 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.124 -4.252 -7.212 1.00 25.00 N ATOM 0 H ASN B 3 -13.038 -4.124 -9.380 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.244 -3.840 -8.732 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -10.994 -4.102 -6.450 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.989 -2.937 -7.300 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.996 -4.713 -6.952 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.146 -3.382 -7.745 1.00 25.00 H new ATOM 367 N GLN B 4 -9.441 -6.163 -8.360 1.00 25.00 N ATOM 368 CA GLN B 4 -8.870 -7.498 -8.481 1.00 25.00 C ATOM 369 C GLN B 4 -7.460 -7.438 -7.916 1.00 25.00 C ATOM 370 O GLN B 4 -6.975 -6.359 -7.559 1.00 25.00 O ATOM 371 CB GLN B 4 -8.817 -7.925 -9.967 1.00 25.00 C ATOM 372 CG GLN B 4 -7.960 -6.988 -10.834 1.00 25.00 C ATOM 373 CD GLN B 4 -8.110 -7.249 -12.310 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.474 -8.130 -12.863 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.906 -6.459 -12.957 1.00 25.00 N ATOM 0 H GLN B 4 -8.760 -5.441 -8.124 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.478 -8.224 -7.941 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.419 -8.937 -10.034 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.831 -7.954 -10.367 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.236 -5.955 -10.624 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -6.912 -7.102 -10.555 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.421 -5.734 -12.458 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.018 -6.562 -13.966 1.00 25.00 H new ATOM 384 N HIS B 5 -6.775 -8.572 -7.911 1.00 25.00 N ATOM 385 CA HIS B 5 -5.358 -8.597 -7.573 1.00 25.00 C ATOM 386 C HIS B 5 -4.598 -8.102 -8.791 1.00 25.00 C ATOM 387 O HIS B 5 -4.886 -8.515 -9.914 1.00 25.00 O ATOM 388 CB HIS B 5 -4.916 -10.013 -7.220 1.00 25.00 C ATOM 389 CG HIS B 5 -5.466 -10.499 -5.924 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.942 -10.132 -4.685 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.514 -11.310 -5.631 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.662 -10.698 -3.730 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.601 -11.423 -4.276 1.00 25.00 N ATOM 0 H HIS B 5 -7.174 -9.483 -8.136 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.161 -7.965 -6.707 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.226 -10.691 -8.015 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.827 -10.046 -7.179 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.167 -11.784 -6.349 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.499 -10.579 -2.669 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -7.288 -11.983 -3.770 1.00 25.00 H new ATOM 402 N LEU B 6 -3.637 -7.224 -8.574 1.00 25.00 N ATOM 403 CA LEU B 6 -2.855 -6.642 -9.654 1.00 25.00 C ATOM 404 C LEU B 6 -1.406 -6.630 -9.236 1.00 25.00 C ATOM 405 O LEU B 6 -1.093 -6.281 -8.115 1.00 25.00 O ATOM 406 CB LEU B 6 -3.312 -5.211 -9.918 1.00 25.00 C ATOM 407 CG LEU B 6 -4.707 -5.082 -10.514 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.279 -3.713 -10.219 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.695 -5.343 -12.020 1.00 25.00 C ATOM 0 H LEU B 6 -3.375 -6.893 -7.646 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.988 -7.229 -10.563 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.281 -4.657 -8.980 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.599 -4.736 -10.593 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.342 -5.837 -10.050 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.277 -3.635 -10.651 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.338 -3.568 -9.140 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.635 -2.948 -10.653 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.706 -5.243 -12.415 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.041 -4.621 -12.509 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.329 -6.352 -12.212 1.00 25.00 H new ATOM 421 N CYS B 7 -0.525 -6.998 -10.148 1.00 25.00 N ATOM 422 CA CYS B 7 0.904 -7.007 -9.856 1.00 25.00 C ATOM 423 C CYS B 7 1.687 -6.821 -11.147 1.00 25.00 C ATOM 424 O CYS B 7 1.118 -6.947 -12.225 1.00 25.00 O ATOM 425 CB CYS B 7 1.295 -8.317 -9.176 1.00 25.00 C ATOM 426 SG CYS B 7 2.659 -8.126 -7.983 1.00 25.00 S ATOM 0 H CYS B 7 -0.768 -7.294 -11.093 1.00 25.00 H new ATOM 0 HA CYS B 7 1.139 -6.187 -9.178 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.425 -8.726 -8.662 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.585 -9.042 -9.937 1.00 25.00 H new ATOM 431 N GLY B 8 2.969 -6.488 -11.030 1.00 25.00 N ATOM 432 CA GLY B 8 3.829 -6.330 -12.198 1.00 25.00 C ATOM 433 C GLY B 8 3.284 -5.395 -13.263 1.00 25.00 C ATOM 434 O GLY B 8 2.666 -4.360 -12.964 1.00 25.00 O ATOM 0 H GLY B 8 3.435 -6.322 -10.138 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.800 -5.959 -11.870 1.00 25.00 H new ATOM 0 HA3 GLY B 8 3.996 -7.310 -12.645 1.00 25.00 H new ATOM 438 N SER B 9 3.465 -5.786 -14.513 1.00 25.00 N ATOM 439 CA SER B 9 2.967 -5.015 -15.652 1.00 25.00 C ATOM 440 C SER B 9 1.444 -4.860 -15.603 1.00 25.00 C ATOM 441 O SER B 9 0.918 -3.842 -16.018 1.00 25.00 O ATOM 442 CB SER B 9 3.383 -5.714 -16.936 1.00 25.00 C ATOM 443 OG SER B 9 4.128 -6.882 -16.616 1.00 25.00 O ATOM 0 H SER B 9 3.958 -6.641 -14.772 1.00 25.00 H new ATOM 0 HA SER B 9 3.397 -4.014 -15.613 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.502 -5.980 -17.521 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.983 -5.043 -17.551 1.00 25.00 H new ATOM 0 HG SER B 9 4.396 -7.336 -17.442 1.00 25.00 H new ATOM 449 N HIS B 10 0.742 -5.835 -15.031 1.00 25.00 N ATOM 450 CA HIS B 10 -0.700 -5.712 -14.857 1.00 25.00 C ATOM 451 C HIS B 10 -1.030 -4.563 -13.908 1.00 25.00 C ATOM 452 O HIS B 10 -1.965 -3.804 -14.161 1.00 25.00 O ATOM 453 CB HIS B 10 -1.303 -7.016 -14.359 1.00 25.00 C ATOM 454 CG HIS B 10 -2.734 -7.175 -14.768 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.572 -8.196 -14.317 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.507 -6.432 -15.602 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.769 -8.023 -14.858 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.748 -6.975 -15.636 1.00 25.00 N ATOM 0 H HIS B 10 1.142 -6.707 -14.685 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.141 -5.490 -15.829 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.722 -7.853 -14.746 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.232 -7.054 -13.272 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.186 -5.556 -16.146 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.629 -8.652 -14.682 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.536 -6.623 -16.180 1.00 25.00 H new ATOM 467 N LEU B 11 -0.230 -4.390 -12.859 1.00 25.00 N ATOM 468 CA LEU B 11 -0.409 -3.245 -11.944 1.00 25.00 C ATOM 469 C LEU B 11 -0.121 -1.951 -12.682 1.00 25.00 C ATOM 470 O LEU B 11 -0.863 -0.982 -12.545 1.00 25.00 O ATOM 471 CB LEU B 11 0.539 -3.343 -10.743 1.00 25.00 C ATOM 472 CG LEU B 11 -0.091 -3.159 -9.348 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.993 -3.351 -8.268 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.743 -1.790 -9.203 1.00 25.00 C ATOM 0 H LEU B 11 0.540 -5.013 -12.616 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.439 -3.260 -11.586 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.025 -4.318 -10.771 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.321 -2.594 -10.865 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.873 -3.908 -9.223 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.550 -3.221 -7.281 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.413 -4.354 -8.348 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.783 -2.614 -8.411 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.176 -1.697 -8.207 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.007 -1.013 -9.346 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.528 -1.680 -9.952 1.00 25.00 H new ATOM 486 N VAL B 12 0.940 -1.937 -13.484 1.00 25.00 N ATOM 487 CA VAL B 12 1.289 -0.732 -14.255 1.00 25.00 C ATOM 488 C VAL B 12 0.156 -0.370 -15.220 1.00 25.00 C ATOM 489 O VAL B 12 -0.252 0.789 -15.307 1.00 25.00 O ATOM 490 CB VAL B 12 2.622 -0.923 -15.051 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.949 0.329 -15.876 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.783 -1.238 -14.087 1.00 25.00 C ATOM 0 H VAL B 12 1.568 -2.729 -13.621 1.00 25.00 H new ATOM 0 HA VAL B 12 1.433 0.082 -13.544 1.00 25.00 H new ATOM 0 HB VAL B 12 2.491 -1.763 -15.734 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.880 0.173 -16.421 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.142 0.519 -16.584 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.058 1.185 -15.210 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.703 -1.368 -14.656 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.905 -0.415 -13.383 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.563 -2.154 -13.539 1.00 25.00 H new ATOM 502 N GLU B 13 -0.397 -1.373 -15.892 1.00 25.00 N ATOM 503 CA GLU B 13 -1.526 -1.170 -16.812 1.00 25.00 C ATOM 504 C GLU B 13 -2.718 -0.586 -16.074 1.00 25.00 C ATOM 505 O GLU B 13 -3.353 0.340 -16.547 1.00 25.00 O ATOM 506 CB GLU B 13 -1.952 -2.505 -17.435 1.00 25.00 C ATOM 507 CG GLU B 13 -1.063 -2.976 -18.565 1.00 25.00 C ATOM 508 CD GLU B 13 -1.314 -4.412 -18.934 1.00 25.00 C ATOM 509 OE1 GLU B 13 -0.913 -5.346 -18.300 1.00 25.00 O ATOM 510 OE2 GLU B 13 -2.055 -4.550 -19.976 1.00 25.00 O ATOM 0 H GLU B 13 -0.085 -2.342 -15.821 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.200 -0.481 -17.591 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.966 -3.268 -16.657 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.972 -2.410 -17.806 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.227 -2.346 -19.439 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.019 -2.855 -18.276 1.00 25.00 H new ATOM 518 N ALA B 14 -3.014 -1.120 -14.899 1.00 25.00 N ATOM 519 CA ALA B 14 -4.141 -0.620 -14.123 1.00 25.00 C ATOM 520 C ALA B 14 -3.930 0.841 -13.725 1.00 25.00 C ATOM 521 O ALA B 14 -4.837 1.653 -13.872 1.00 25.00 O ATOM 522 CB ALA B 14 -4.323 -1.480 -12.900 1.00 25.00 C ATOM 0 H ALA B 14 -2.500 -1.887 -14.466 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.040 -0.667 -14.737 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.166 -1.109 -12.316 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.517 -2.509 -13.204 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.418 -1.446 -12.293 1.00 25.00 H new ATOM 528 N LEU B 15 -2.739 1.164 -13.255 1.00 25.00 N ATOM 529 CA LEU B 15 -2.420 2.537 -12.850 1.00 25.00 C ATOM 530 C LEU B 15 -2.498 3.484 -14.036 1.00 25.00 C ATOM 531 O LEU B 15 -2.977 4.613 -13.918 1.00 25.00 O ATOM 532 CB LEU B 15 -1.014 2.597 -12.250 1.00 25.00 C ATOM 533 CG LEU B 15 -0.929 2.821 -10.736 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.530 2.811 -10.326 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.569 4.166 -10.324 1.00 25.00 C ATOM 0 H LEU B 15 -1.972 0.501 -13.141 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.151 2.845 -12.103 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.501 1.665 -12.487 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.465 3.398 -12.745 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.477 2.023 -10.235 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.607 2.969 -9.250 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.974 1.849 -10.584 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.060 3.607 -10.849 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.490 4.291 -9.244 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.049 4.984 -10.823 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.620 4.173 -10.614 1.00 25.00 H new ATOM 547 N TYR B 16 -2.066 3.017 -15.192 1.00 25.00 N ATOM 548 CA TYR B 16 -2.163 3.792 -16.412 1.00 25.00 C ATOM 549 C TYR B 16 -3.626 4.001 -16.815 1.00 25.00 C ATOM 550 O TYR B 16 -3.995 5.092 -17.225 1.00 25.00 O ATOM 551 CB TYR B 16 -1.420 3.079 -17.532 1.00 25.00 C ATOM 552 CG TYR B 16 -1.689 3.692 -18.880 1.00 25.00 C ATOM 553 CD1 TYR B 16 -1.053 4.886 -19.265 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.608 3.095 -19.771 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.325 5.474 -20.529 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.873 3.675 -21.035 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.227 4.859 -21.403 1.00 25.00 C ATOM 558 OH TYR B 16 -2.482 5.415 -22.634 1.00 25.00 O ATOM 0 H TYR B 16 -1.641 2.097 -15.311 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.713 4.769 -16.235 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.349 3.108 -17.330 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.713 2.029 -17.548 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.352 5.360 -18.594 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.115 2.185 -19.485 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.836 6.394 -20.814 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.571 3.205 -21.712 1.00 25.00 H new ATOM 0 HH TYR B 16 -3.131 4.861 -23.115 1.00 25.00 H new ATOM 568 N LEU B 17 -4.464 2.989 -16.685 1.00 25.00 N ATOM 569 CA LEU B 17 -5.859 3.121 -17.095 1.00 25.00 C ATOM 570 C LEU B 17 -6.593 4.103 -16.200 1.00 25.00 C ATOM 571 O LEU B 17 -7.380 4.913 -16.670 1.00 25.00 O ATOM 572 CB LEU B 17 -6.547 1.749 -17.071 1.00 25.00 C ATOM 573 CG LEU B 17 -6.107 0.841 -18.237 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.457 -0.611 -17.942 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.729 1.277 -19.563 1.00 25.00 C ATOM 0 H LEU B 17 -4.213 2.077 -16.305 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.886 3.509 -18.113 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.325 1.253 -16.126 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.627 1.888 -17.112 1.00 25.00 H new ATOM 0 HG LEU B 17 -5.025 0.934 -18.333 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.140 -1.238 -18.775 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -5.948 -0.930 -17.033 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.534 -0.705 -17.807 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.394 0.612 -20.358 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.815 1.233 -19.487 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.422 2.298 -19.791 1.00 25.00 H new ATOM 587 N VAL B 18 -6.343 4.040 -14.901 1.00 25.00 N ATOM 588 CA VAL B 18 -7.045 4.916 -13.963 1.00 25.00 C ATOM 589 C VAL B 18 -6.470 6.338 -13.911 1.00 25.00 C ATOM 590 O VAL B 18 -7.210 7.300 -13.681 1.00 25.00 O ATOM 591 CB VAL B 18 -7.100 4.280 -12.533 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.717 4.083 -11.951 1.00 25.00 C ATOM 593 CG2 VAL B 18 -7.933 5.118 -11.582 1.00 25.00 C ATOM 0 H VAL B 18 -5.671 3.403 -14.473 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.062 5.013 -14.343 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.571 3.304 -12.649 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.800 3.640 -10.959 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.141 3.421 -12.597 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.213 5.047 -11.877 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -7.949 4.646 -10.600 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.499 6.114 -11.499 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -8.951 5.197 -11.963 1.00 25.00 H new ATOM 603 N CYS B 19 -5.164 6.474 -14.081 1.00 25.00 N ATOM 604 CA CYS B 19 -4.511 7.790 -13.941 1.00 25.00 C ATOM 605 C CYS B 19 -3.673 8.250 -15.132 1.00 25.00 C ATOM 606 O CYS B 19 -3.585 9.438 -15.431 1.00 25.00 O ATOM 607 CB CYS B 19 -3.596 7.757 -12.732 1.00 25.00 C ATOM 608 SG CYS B 19 -3.058 9.419 -12.215 1.00 25.00 S ATOM 0 H CYS B 19 -4.532 5.707 -14.313 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.333 8.500 -13.851 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -4.112 7.272 -11.903 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.720 7.150 -12.961 1.00 25.00 H new ATOM 0 HG CYS B 19 -3.014 10.203 -13.251 1.00 25.00 H new ATOM 613 N GLY B 20 -3.036 7.315 -15.802 1.00 25.00 N ATOM 614 CA GLY B 20 -2.192 7.667 -16.932 1.00 25.00 C ATOM 615 C GLY B 20 -2.985 8.271 -18.083 1.00 25.00 C ATOM 616 O GLY B 20 -2.528 9.194 -18.729 1.00 25.00 O ATOM 0 H GLY B 20 -3.082 6.318 -15.592 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.431 8.377 -16.607 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.669 6.777 -17.282 1.00 25.00 H new