USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 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 Set 1.1: A 32 TYR OH : rot 180:sc= 1.02 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.267 K(o=1.3,f=-1.5!) USER MOD Set 2.1: A 24 THR OG1 : rot -11:sc= 1.01 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.624 K(o=1.6,f=-0.34) USER MOD Single : A 2 GLN : amide:sc= -0.635 K(o=-0.64,f=-1.9!) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0501 USER MOD Single : A 4 HIS : no HD1:sc= -0.0101 X(o=-0.01,f=-0.016) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.537 K(o=0.54,f=-1) USER MOD Single : A 13 TYR OH : rot 123:sc= -0.509 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0581 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -13:sc= 0.625 USER MOD Single : A 29 ASN : amide:sc= -2.46! K(o=-2.5!,f=-0.35) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 156:sc= 0.72 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -4.632 -5.028 3.780 1.00 0.00 N ATOM 18 CA GLN A 2 -4.555 -3.585 3.832 1.00 0.00 C ATOM 19 C GLN A 2 -5.647 -2.978 2.935 1.00 0.00 C ATOM 20 O GLN A 2 -5.889 -3.453 1.830 1.00 0.00 O ATOM 21 CB GLN A 2 -3.135 -3.133 3.436 1.00 0.00 C ATOM 22 CG GLN A 2 -2.545 -2.040 4.345 1.00 0.00 C ATOM 23 CD GLN A 2 -3.229 -0.699 4.222 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.342 0.047 5.185 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.615 -0.351 3.047 1.00 0.00 N ATOM 0 HA GLN A 2 -4.737 -3.226 4.845 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.473 -3.999 3.451 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.156 -2.765 2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.605 -2.373 5.381 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.487 -1.919 4.110 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.508 -0.995 2.263 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.029 0.569 2.898 1.00 0.00 H new ATOM 34 N SER A 3 -6.300 -1.959 3.426 1.00 0.00 N ATOM 35 CA SER A 3 -7.438 -1.361 2.759 1.00 0.00 C ATOM 36 C SER A 3 -7.066 -0.154 1.866 1.00 0.00 C ATOM 37 O SER A 3 -5.909 0.258 1.793 1.00 0.00 O ATOM 38 CB SER A 3 -8.472 -0.992 3.818 1.00 0.00 C ATOM 39 OG SER A 3 -7.843 -0.352 4.921 1.00 0.00 O ATOM 0 H SER A 3 -6.058 -1.512 4.310 1.00 0.00 H new ATOM 0 HA SER A 3 -7.856 -2.092 2.066 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.224 -0.332 3.387 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.991 -1.889 4.157 1.00 0.00 H new ATOM 0 HG SER A 3 -8.518 -0.119 5.592 1.00 0.00 H new ATOM 45 N HIS A 4 -8.055 0.382 1.180 1.00 0.00 N ATOM 46 CA HIS A 4 -7.893 1.514 0.271 1.00 0.00 C ATOM 47 C HIS A 4 -7.357 2.735 1.038 1.00 0.00 C ATOM 48 O HIS A 4 -7.892 3.089 2.089 1.00 0.00 O ATOM 49 CB HIS A 4 -9.260 1.820 -0.373 1.00 0.00 C ATOM 50 CG HIS A 4 -9.271 2.880 -1.435 1.00 0.00 C ATOM 51 ND1 HIS A 4 -10.178 3.910 -1.443 1.00 0.00 N ATOM 52 CD2 HIS A 4 -8.538 3.022 -2.564 1.00 0.00 C ATOM 53 CE1 HIS A 4 -10.010 4.637 -2.515 1.00 0.00 C ATOM 54 NE2 HIS A 4 -9.020 4.125 -3.217 1.00 0.00 N ATOM 0 H HIS A 4 -9.015 0.041 1.235 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.172 1.273 -0.510 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.649 0.898 -0.805 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.951 2.118 0.416 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.727 2.386 -2.888 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.586 5.511 -2.781 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.670 4.490 -4.102 1.00 0.00 H new ATOM 63 N TYR A 5 -6.284 3.340 0.515 1.00 0.00 N ATOM 64 CA TYR A 5 -5.643 4.510 1.140 1.00 0.00 C ATOM 65 C TYR A 5 -4.878 4.202 2.419 1.00 0.00 C ATOM 66 O TYR A 5 -5.210 4.688 3.499 1.00 0.00 O ATOM 67 CB TYR A 5 -6.561 5.740 1.279 1.00 0.00 C ATOM 68 CG TYR A 5 -6.558 6.627 0.064 1.00 0.00 C ATOM 69 CD1 TYR A 5 -5.914 7.851 0.099 1.00 0.00 C ATOM 70 CD2 TYR A 5 -7.154 6.237 -1.119 1.00 0.00 C ATOM 71 CE1 TYR A 5 -5.861 8.662 -1.008 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.113 7.047 -2.236 1.00 0.00 C ATOM 73 CZ TYR A 5 -6.460 8.258 -2.174 1.00 0.00 C ATOM 74 OH TYR A 5 -6.390 9.063 -3.290 1.00 0.00 O ATOM 0 H TYR A 5 -5.835 3.037 -0.349 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.884 4.795 0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.580 5.404 1.472 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.248 6.322 2.146 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.443 8.175 1.015 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.660 5.284 -1.171 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.351 9.613 -0.961 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.590 6.733 -3.153 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.863 8.634 -4.033 1.00 0.00 H new ATOM 84 N GLY A 6 -3.903 3.347 2.290 1.00 0.00 N ATOM 85 CA GLY A 6 -3.030 3.004 3.377 1.00 0.00 C ATOM 86 C GLY A 6 -1.749 2.475 2.809 1.00 0.00 C ATOM 87 O GLY A 6 -1.756 1.999 1.653 1.00 0.00 O ATOM 0 H GLY A 6 -3.690 2.863 1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.836 3.879 3.998 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.498 2.256 4.017 1.00 0.00 H new ATOM 91 N GLN A 7 -0.659 2.574 3.558 1.00 0.00 N ATOM 92 CA GLN A 7 0.625 2.087 3.093 1.00 0.00 C ATOM 93 C GLN A 7 0.634 0.564 3.116 1.00 0.00 C ATOM 94 O GLN A 7 0.513 -0.047 4.165 1.00 0.00 O ATOM 95 CB GLN A 7 1.791 2.665 3.921 1.00 0.00 C ATOM 96 CG GLN A 7 3.191 2.298 3.398 1.00 0.00 C ATOM 97 CD GLN A 7 4.318 2.902 4.237 1.00 0.00 C ATOM 98 OE1 GLN A 7 4.166 3.122 5.426 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.453 3.163 3.630 1.00 0.00 N ATOM 0 H GLN A 7 -0.642 2.988 4.490 1.00 0.00 H new ATOM 0 HA GLN A 7 0.770 2.427 2.068 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.699 3.751 3.945 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.698 2.315 4.949 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.296 1.213 3.386 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.289 2.639 2.368 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.555 2.970 2.634 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.233 3.559 4.155 1.00 0.00 H new ATOM 108 N CYS A 8 0.737 -0.017 1.954 1.00 0.00 N ATOM 109 CA CYS A 8 0.709 -1.465 1.795 1.00 0.00 C ATOM 110 C CYS A 8 2.084 -2.090 1.857 1.00 0.00 C ATOM 111 O CYS A 8 2.251 -3.171 2.380 1.00 0.00 O ATOM 112 CB CYS A 8 0.045 -1.810 0.478 1.00 0.00 C ATOM 113 SG CYS A 8 0.693 -0.844 -0.935 1.00 0.00 S ATOM 0 H CYS A 8 0.844 0.494 1.078 1.00 0.00 H new ATOM 0 HA CYS A 8 0.140 -1.874 2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.183 -2.872 0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.028 -1.639 0.564 1.00 0.00 H new ATOM 118 N GLY A 9 3.072 -1.421 1.327 1.00 0.00 N ATOM 119 CA GLY A 9 4.379 -2.007 1.322 1.00 0.00 C ATOM 120 C GLY A 9 5.371 -1.189 0.574 1.00 0.00 C ATOM 121 O GLY A 9 5.530 -1.331 -0.645 1.00 0.00 O ATOM 0 H GLY A 9 3.000 -0.495 0.905 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.720 -2.134 2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.325 -3.001 0.878 1.00 0.00 H new ATOM 125 N GLY A 10 5.979 -0.288 1.265 1.00 0.00 N ATOM 126 CA GLY A 10 7.024 0.496 0.698 1.00 0.00 C ATOM 127 C GLY A 10 8.318 0.104 1.330 1.00 0.00 C ATOM 128 O GLY A 10 8.322 -0.756 2.225 1.00 0.00 O ATOM 0 H GLY A 10 5.767 -0.073 2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.069 0.342 -0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.831 1.556 0.861 1.00 0.00 H new ATOM 132 N ILE A 11 9.403 0.711 0.914 1.00 0.00 N ATOM 133 CA ILE A 11 10.700 0.403 1.485 1.00 0.00 C ATOM 134 C ILE A 11 10.703 0.804 2.965 1.00 0.00 C ATOM 135 O ILE A 11 10.483 1.971 3.307 1.00 0.00 O ATOM 136 CB ILE A 11 11.854 1.144 0.756 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.821 0.867 -0.755 1.00 0.00 C ATOM 138 CG2 ILE A 11 13.208 0.727 1.344 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.855 1.656 -1.543 1.00 0.00 C ATOM 0 H ILE A 11 9.418 1.422 0.182 1.00 0.00 H new ATOM 0 HA ILE A 11 10.868 -0.668 1.370 1.00 0.00 H new ATOM 0 HB ILE A 11 11.718 2.215 0.907 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.983 -0.198 -0.924 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.828 1.103 -1.137 1.00 0.00 H new ATOM 0 HG21 ILE A 11 14.008 1.254 0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.237 0.978 2.404 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.342 -0.348 1.222 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.772 1.409 -2.601 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.681 2.723 -1.405 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.854 1.402 -1.188 1.00 0.00 H new ATOM 151 N GLY A 12 10.861 -0.166 3.822 1.00 0.00 N ATOM 152 CA GLY A 12 10.926 0.107 5.229 1.00 0.00 C ATOM 153 C GLY A 12 9.637 -0.223 5.939 1.00 0.00 C ATOM 154 O GLY A 12 9.591 -0.231 7.172 1.00 0.00 O ATOM 0 H GLY A 12 10.947 -1.151 3.571 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.739 -0.469 5.671 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.162 1.160 5.381 1.00 0.00 H new ATOM 158 N TYR A 13 8.595 -0.502 5.180 1.00 0.00 N ATOM 159 CA TYR A 13 7.312 -0.839 5.764 1.00 0.00 C ATOM 160 C TYR A 13 7.283 -2.317 6.088 1.00 0.00 C ATOM 161 O TYR A 13 7.866 -3.142 5.356 1.00 0.00 O ATOM 162 CB TYR A 13 6.153 -0.461 4.828 1.00 0.00 C ATOM 163 CG TYR A 13 4.768 -0.747 5.398 1.00 0.00 C ATOM 164 CD1 TYR A 13 4.172 0.132 6.288 1.00 0.00 C ATOM 165 CD2 TYR A 13 4.060 -1.889 5.040 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.914 -0.108 6.798 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.805 -2.139 5.551 1.00 0.00 C ATOM 168 CZ TYR A 13 2.236 -1.243 6.427 1.00 0.00 C ATOM 169 OH TYR A 13 0.977 -1.480 6.930 1.00 0.00 O ATOM 0 H TYR A 13 8.612 -0.502 4.160 1.00 0.00 H new ATOM 0 HA TYR A 13 7.183 -0.266 6.682 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.224 0.601 4.592 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.267 -1.005 3.890 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.704 1.023 6.588 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.501 -2.592 4.349 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.464 0.593 7.486 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.271 -3.033 5.266 1.00 0.00 H new ATOM 0 HH TYR A 13 0.343 -1.583 6.190 1.00 0.00 H new ATOM 179 N SER A 14 6.637 -2.651 7.170 1.00 0.00 N ATOM 180 CA SER A 14 6.575 -4.001 7.629 1.00 0.00 C ATOM 181 C SER A 14 5.155 -4.283 8.116 1.00 0.00 C ATOM 182 O SER A 14 4.767 -3.857 9.205 1.00 0.00 O ATOM 183 CB SER A 14 7.610 -4.153 8.754 1.00 0.00 C ATOM 184 OG SER A 14 8.863 -3.532 8.313 1.00 0.00 O ATOM 0 H SER A 14 6.137 -1.985 7.759 1.00 0.00 H new ATOM 0 HA SER A 14 6.805 -4.717 6.840 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.251 -3.678 9.667 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.769 -5.207 8.984 1.00 0.00 H new ATOM 0 HG SER A 14 9.537 -3.618 9.019 1.00 0.00 H new ATOM 189 N GLY A 15 4.353 -4.918 7.280 1.00 0.00 N ATOM 190 CA GLY A 15 2.987 -5.187 7.657 1.00 0.00 C ATOM 191 C GLY A 15 2.234 -5.966 6.593 1.00 0.00 C ATOM 192 O GLY A 15 2.822 -6.855 5.955 1.00 0.00 O ATOM 0 H GLY A 15 4.622 -5.250 6.354 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.975 -5.749 8.591 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.473 -4.244 7.845 1.00 0.00 H new ATOM 196 N PRO A 16 0.938 -5.662 6.375 1.00 0.00 N ATOM 197 CA PRO A 16 0.114 -6.345 5.401 1.00 0.00 C ATOM 198 C PRO A 16 0.319 -5.775 4.008 1.00 0.00 C ATOM 199 O PRO A 16 -0.138 -4.672 3.701 1.00 0.00 O ATOM 200 CB PRO A 16 -1.327 -6.083 5.874 1.00 0.00 C ATOM 201 CG PRO A 16 -1.217 -5.141 7.034 1.00 0.00 C ATOM 202 CD PRO A 16 0.184 -4.613 7.050 1.00 0.00 C ATOM 0 HA PRO A 16 0.356 -7.406 5.335 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.927 -5.649 5.074 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.815 -7.011 6.170 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.934 -4.326 6.936 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.445 -5.654 7.968 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.262 -3.660 6.527 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.542 -4.449 8.066 1.00 0.00 H new ATOM 210 N THR A 17 0.993 -6.519 3.181 1.00 0.00 N ATOM 211 CA THR A 17 1.328 -6.066 1.865 1.00 0.00 C ATOM 212 C THR A 17 0.236 -6.409 0.852 1.00 0.00 C ATOM 213 O THR A 17 0.265 -5.954 -0.306 1.00 0.00 O ATOM 214 CB THR A 17 2.669 -6.664 1.451 1.00 0.00 C ATOM 215 OG1 THR A 17 2.611 -8.088 1.600 1.00 0.00 O ATOM 216 CG2 THR A 17 3.778 -6.114 2.330 1.00 0.00 C ATOM 0 H THR A 17 1.326 -7.458 3.401 1.00 0.00 H new ATOM 0 HA THR A 17 1.409 -4.979 1.882 1.00 0.00 H new ATOM 0 HB THR A 17 2.875 -6.403 0.413 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.469 -8.480 1.334 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.731 -6.547 2.027 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.822 -5.030 2.225 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.578 -6.370 3.371 1.00 0.00 H new ATOM 224 N VAL A 18 -0.714 -7.213 1.281 1.00 0.00 N ATOM 225 CA VAL A 18 -1.829 -7.590 0.451 1.00 0.00 C ATOM 226 C VAL A 18 -2.933 -6.586 0.635 1.00 0.00 C ATOM 227 O VAL A 18 -3.395 -6.362 1.763 1.00 0.00 O ATOM 228 CB VAL A 18 -2.365 -9.002 0.814 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.552 -9.395 -0.064 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.268 -10.023 0.686 1.00 0.00 C ATOM 0 H VAL A 18 -0.731 -7.621 2.216 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.490 -7.613 -0.585 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.709 -8.971 1.848 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.900 -10.388 0.218 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.359 -8.675 0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.244 -9.402 -1.110 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.656 -11.008 0.943 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.900 -10.034 -0.340 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.452 -9.767 1.362 1.00 0.00 H new ATOM 240 N CYS A 19 -3.333 -5.975 -0.429 1.00 0.00 N ATOM 241 CA CYS A 19 -4.417 -5.043 -0.383 1.00 0.00 C ATOM 242 C CYS A 19 -5.712 -5.782 -0.614 1.00 0.00 C ATOM 243 O CYS A 19 -5.711 -6.873 -1.201 1.00 0.00 O ATOM 244 CB CYS A 19 -4.233 -3.938 -1.420 1.00 0.00 C ATOM 245 SG CYS A 19 -2.694 -2.996 -1.215 1.00 0.00 S ATOM 0 H CYS A 19 -2.922 -6.104 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.440 -4.569 0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.248 -4.380 -2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.079 -3.253 -1.362 1.00 0.00 H new ATOM 250 N ALA A 20 -6.791 -5.219 -0.112 1.00 0.00 N ATOM 251 CA ALA A 20 -8.119 -5.776 -0.266 1.00 0.00 C ATOM 252 C ALA A 20 -8.449 -5.964 -1.738 1.00 0.00 C ATOM 253 O ALA A 20 -7.971 -5.195 -2.588 1.00 0.00 O ATOM 254 CB ALA A 20 -9.133 -4.862 0.391 1.00 0.00 C ATOM 0 H ALA A 20 -6.770 -4.350 0.422 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.154 -6.752 0.218 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.132 -5.283 0.274 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.902 -4.765 1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.096 -3.880 -0.080 1.00 0.00 H new ATOM 260 N SER A 21 -9.231 -6.967 -2.036 1.00 0.00 N ATOM 261 CA SER A 21 -9.599 -7.278 -3.392 1.00 0.00 C ATOM 262 C SER A 21 -10.284 -6.084 -4.047 1.00 0.00 C ATOM 263 O SER A 21 -11.317 -5.600 -3.570 1.00 0.00 O ATOM 264 CB SER A 21 -10.484 -8.514 -3.408 1.00 0.00 C ATOM 265 OG SER A 21 -9.793 -9.616 -2.818 1.00 0.00 O ATOM 0 H SER A 21 -9.633 -7.595 -1.341 1.00 0.00 H new ATOM 0 HA SER A 21 -8.702 -7.493 -3.973 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.407 -8.318 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.765 -8.757 -4.433 1.00 0.00 H new ATOM 0 HG SER A 21 -10.370 -10.408 -2.830 1.00 0.00 H new ATOM 271 N GLY A 22 -9.692 -5.605 -5.112 1.00 0.00 N ATOM 272 CA GLY A 22 -10.188 -4.435 -5.767 1.00 0.00 C ATOM 273 C GLY A 22 -9.253 -3.264 -5.607 1.00 0.00 C ATOM 274 O GLY A 22 -9.373 -2.266 -6.329 1.00 0.00 O ATOM 0 H GLY A 22 -8.862 -6.014 -5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.330 -4.645 -6.827 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.166 -4.178 -5.360 1.00 0.00 H new ATOM 278 N THR A 23 -8.333 -3.366 -4.666 1.00 0.00 N ATOM 279 CA THR A 23 -7.338 -2.337 -4.461 1.00 0.00 C ATOM 280 C THR A 23 -5.955 -2.911 -4.743 1.00 0.00 C ATOM 281 O THR A 23 -5.673 -4.066 -4.403 1.00 0.00 O ATOM 282 CB THR A 23 -7.392 -1.713 -3.029 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.214 -2.705 -2.009 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.705 -1.006 -2.794 1.00 0.00 C ATOM 0 H THR A 23 -8.257 -4.159 -4.028 1.00 0.00 H new ATOM 0 HA THR A 23 -7.556 -1.525 -5.155 1.00 0.00 H new ATOM 0 HB THR A 23 -6.573 -0.996 -2.972 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.297 -3.598 -2.403 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.715 -0.581 -1.790 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.825 -0.208 -3.527 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.525 -1.717 -2.895 1.00 0.00 H new ATOM 292 N THR A 24 -5.124 -2.141 -5.369 1.00 0.00 N ATOM 293 CA THR A 24 -3.811 -2.584 -5.749 1.00 0.00 C ATOM 294 C THR A 24 -2.738 -1.817 -5.006 1.00 0.00 C ATOM 295 O THR A 24 -2.882 -0.618 -4.776 1.00 0.00 O ATOM 296 CB THR A 24 -3.612 -2.448 -7.274 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.060 -1.137 -7.741 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.368 -3.544 -8.011 1.00 0.00 C ATOM 0 H THR A 24 -5.334 -1.179 -5.635 1.00 0.00 H new ATOM 0 HA THR A 24 -3.722 -3.636 -5.478 1.00 0.00 H new ATOM 0 HB THR A 24 -2.547 -2.549 -7.484 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.552 -0.685 -7.024 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.216 -3.432 -9.085 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.999 -4.519 -7.692 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.432 -3.467 -7.785 1.00 0.00 H new ATOM 306 N CYS A 25 -1.681 -2.497 -4.621 1.00 0.00 N ATOM 307 CA CYS A 25 -0.593 -1.859 -3.916 1.00 0.00 C ATOM 308 C CYS A 25 0.281 -1.152 -4.930 1.00 0.00 C ATOM 309 O CYS A 25 1.090 -1.773 -5.616 1.00 0.00 O ATOM 310 CB CYS A 25 0.222 -2.900 -3.111 1.00 0.00 C ATOM 311 SG CYS A 25 1.596 -2.216 -2.112 1.00 0.00 S ATOM 0 H CYS A 25 -1.552 -3.495 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.986 -1.135 -3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.457 -3.434 -2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.630 -3.634 -3.806 1.00 0.00 H new ATOM 316 N GLN A 26 0.067 0.124 -5.083 1.00 0.00 N ATOM 317 CA GLN A 26 0.807 0.891 -6.040 1.00 0.00 C ATOM 318 C GLN A 26 1.852 1.705 -5.333 1.00 0.00 C ATOM 319 O GLN A 26 1.579 2.312 -4.291 1.00 0.00 O ATOM 320 CB GLN A 26 -0.117 1.793 -6.858 1.00 0.00 C ATOM 321 CG GLN A 26 -1.173 1.032 -7.650 1.00 0.00 C ATOM 322 CD GLN A 26 -2.019 1.935 -8.519 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.560 2.987 -8.995 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.245 1.537 -8.749 1.00 0.00 N ATOM 0 H GLN A 26 -0.621 0.657 -4.551 1.00 0.00 H new ATOM 0 HA GLN A 26 1.295 0.206 -6.733 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.614 2.493 -6.187 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.485 2.385 -7.548 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.683 0.287 -8.277 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.819 0.491 -6.959 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.584 0.667 -8.339 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.861 2.097 -9.338 1.00 0.00 H new ATOM 333 N VAL A 27 3.035 1.712 -5.876 1.00 0.00 N ATOM 334 CA VAL A 27 4.124 2.442 -5.299 1.00 0.00 C ATOM 335 C VAL A 27 3.985 3.896 -5.729 1.00 0.00 C ATOM 336 O VAL A 27 4.298 4.263 -6.871 1.00 0.00 O ATOM 337 CB VAL A 27 5.494 1.850 -5.737 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.645 2.548 -5.038 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.541 0.353 -5.454 1.00 0.00 C ATOM 0 H VAL A 27 3.271 1.211 -6.732 1.00 0.00 H new ATOM 0 HA VAL A 27 4.091 2.369 -4.212 1.00 0.00 H new ATOM 0 HB VAL A 27 5.599 2.013 -6.810 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.588 2.111 -5.366 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.631 3.609 -5.286 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.544 2.426 -3.960 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.506 -0.046 -5.766 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.405 0.180 -4.386 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.746 -0.147 -6.007 1.00 0.00 H new ATOM 349 N LEU A 28 3.446 4.699 -4.840 1.00 0.00 N ATOM 350 CA LEU A 28 3.144 6.089 -5.126 1.00 0.00 C ATOM 351 C LEU A 28 4.442 6.884 -5.035 1.00 0.00 C ATOM 352 O LEU A 28 4.777 7.685 -5.916 1.00 0.00 O ATOM 353 CB LEU A 28 2.108 6.601 -4.087 1.00 0.00 C ATOM 354 CG LEU A 28 1.193 7.786 -4.487 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.190 8.070 -3.383 1.00 0.00 C ATOM 356 CD2 LEU A 28 1.981 9.047 -4.798 1.00 0.00 C ATOM 0 H LEU A 28 3.203 4.408 -3.893 1.00 0.00 H new ATOM 0 HA LEU A 28 2.721 6.205 -6.124 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.467 5.762 -3.815 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.653 6.890 -3.188 1.00 0.00 H new ATOM 0 HG LEU A 28 0.670 7.492 -5.397 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.447 8.905 -3.676 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.425 7.186 -3.214 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.721 8.324 -2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.294 9.847 -5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.552 9.345 -3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.663 8.855 -5.626 1.00 0.00 H new ATOM 368 N ASN A 29 5.166 6.623 -3.993 1.00 0.00 N ATOM 369 CA ASN A 29 6.419 7.270 -3.717 1.00 0.00 C ATOM 370 C ASN A 29 7.409 6.164 -3.457 1.00 0.00 C ATOM 371 O ASN A 29 6.976 5.049 -3.222 1.00 0.00 O ATOM 372 CB ASN A 29 6.309 8.175 -2.472 1.00 0.00 C ATOM 373 CG ASN A 29 5.304 9.302 -2.604 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.623 10.366 -3.089 1.00 0.00 O ATOM 375 ND2 ASN A 29 4.099 9.086 -2.142 1.00 0.00 N ATOM 0 H ASN A 29 4.898 5.936 -3.288 1.00 0.00 H new ATOM 0 HA ASN A 29 6.722 7.903 -4.551 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.037 7.560 -1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.289 8.602 -2.260 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.397 9.824 -2.184 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.862 8.179 -1.740 1.00 0.00 H new ATOM 382 N PRO A 30 8.735 6.427 -3.481 1.00 0.00 N ATOM 383 CA PRO A 30 9.756 5.384 -3.278 1.00 0.00 C ATOM 384 C PRO A 30 9.544 4.561 -2.002 1.00 0.00 C ATOM 385 O PRO A 30 9.819 3.357 -1.981 1.00 0.00 O ATOM 386 CB PRO A 30 11.059 6.172 -3.202 1.00 0.00 C ATOM 387 CG PRO A 30 10.788 7.389 -4.004 1.00 0.00 C ATOM 388 CD PRO A 30 9.360 7.741 -3.734 1.00 0.00 C ATOM 0 HA PRO A 30 9.731 4.644 -4.078 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.316 6.421 -2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.894 5.603 -3.610 1.00 0.00 H new ATOM 0 HG2 PRO A 30 11.453 8.203 -3.717 1.00 0.00 H new ATOM 0 HG3 PRO A 30 10.952 7.203 -5.065 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.264 8.406 -2.875 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.902 8.249 -4.583 1.00 0.00 H new ATOM 396 N TYR A 31 9.058 5.197 -0.949 1.00 0.00 N ATOM 397 CA TYR A 31 8.817 4.483 0.282 1.00 0.00 C ATOM 398 C TYR A 31 7.317 4.346 0.557 1.00 0.00 C ATOM 399 O TYR A 31 6.890 3.432 1.252 1.00 0.00 O ATOM 400 CB TYR A 31 9.518 5.184 1.467 1.00 0.00 C ATOM 401 CG TYR A 31 11.017 5.315 1.311 1.00 0.00 C ATOM 402 CD1 TYR A 31 11.586 6.388 0.629 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.859 4.362 1.834 1.00 0.00 C ATOM 404 CE1 TYR A 31 12.955 6.489 0.476 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.222 4.455 1.692 1.00 0.00 C ATOM 406 CZ TYR A 31 13.766 5.514 1.013 1.00 0.00 C ATOM 407 OH TYR A 31 15.136 5.593 0.864 1.00 0.00 O ATOM 0 H TYR A 31 8.827 6.190 -0.926 1.00 0.00 H new ATOM 0 HA TYR A 31 9.235 3.482 0.173 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.089 6.178 1.592 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.306 4.628 2.380 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.947 7.153 0.213 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.440 3.522 2.368 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.385 7.323 -0.059 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.863 3.696 2.114 1.00 0.00 H new ATOM 0 HH TYR A 31 15.558 4.826 1.304 1.00 0.00 H new ATOM 417 N TYR A 32 6.515 5.240 0.022 1.00 0.00 N ATOM 418 CA TYR A 32 5.087 5.149 0.236 1.00 0.00 C ATOM 419 C TYR A 32 4.385 4.378 -0.884 1.00 0.00 C ATOM 420 O TYR A 32 4.312 4.848 -2.021 1.00 0.00 O ATOM 421 CB TYR A 32 4.442 6.531 0.410 1.00 0.00 C ATOM 422 CG TYR A 32 3.000 6.458 0.865 1.00 0.00 C ATOM 423 CD1 TYR A 32 1.957 6.738 -0.005 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.684 6.078 2.162 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.646 6.640 0.403 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.373 5.984 2.580 1.00 0.00 C ATOM 427 CZ TYR A 32 0.358 6.263 1.698 1.00 0.00 C ATOM 428 OH TYR A 32 -0.956 6.145 2.103 1.00 0.00 O ATOM 0 H TYR A 32 6.819 6.025 -0.554 1.00 0.00 H new ATOM 0 HA TYR A 32 4.956 4.593 1.164 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.018 7.106 1.136 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.492 7.071 -0.536 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.177 7.038 -1.019 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.479 5.852 2.857 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.154 6.858 -0.289 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.146 5.693 3.595 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.985 5.870 3.043 1.00 0.00 H new ATOM 438 N SER A 33 3.832 3.255 -0.552 1.00 0.00 N ATOM 439 CA SER A 33 3.029 2.499 -1.477 1.00 0.00 C ATOM 440 C SER A 33 1.629 2.466 -0.901 1.00 0.00 C ATOM 441 O SER A 33 1.483 2.294 0.304 1.00 0.00 O ATOM 442 CB SER A 33 3.587 1.086 -1.625 1.00 0.00 C ATOM 443 OG SER A 33 4.965 1.120 -1.964 1.00 0.00 O ATOM 0 H SER A 33 3.921 2.829 0.371 1.00 0.00 H new ATOM 0 HA SER A 33 3.030 2.951 -2.469 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.451 0.537 -0.693 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.032 0.550 -2.395 1.00 0.00 H new ATOM 0 HG SER A 33 5.392 0.285 -1.681 1.00 0.00 H new ATOM 449 N GLN A 34 0.626 2.629 -1.720 1.00 0.00 N ATOM 450 CA GLN A 34 -0.729 2.747 -1.230 1.00 0.00 C ATOM 451 C GLN A 34 -1.662 1.827 -1.994 1.00 0.00 C ATOM 452 O GLN A 34 -1.474 1.606 -3.195 1.00 0.00 O ATOM 453 CB GLN A 34 -1.191 4.204 -1.368 1.00 0.00 C ATOM 454 CG GLN A 34 -2.566 4.490 -0.791 1.00 0.00 C ATOM 455 CD GLN A 34 -2.975 5.937 -0.936 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.577 6.325 -1.918 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.668 6.738 0.039 1.00 0.00 N ATOM 0 H GLN A 34 0.717 2.684 -2.734 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.753 2.453 -0.181 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.464 4.850 -0.876 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.192 4.472 -2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.302 3.858 -1.288 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.575 4.219 0.265 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.162 6.383 0.851 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.933 7.722 -0.007 1.00 0.00 H new ATOM 466 N CYS A 35 -2.629 1.258 -1.298 1.00 0.00 N ATOM 467 CA CYS A 35 -3.629 0.452 -1.933 1.00 0.00 C ATOM 468 C CYS A 35 -4.655 1.348 -2.617 1.00 0.00 C ATOM 469 O CYS A 35 -5.468 2.025 -1.948 1.00 0.00 O ATOM 470 CB CYS A 35 -4.323 -0.458 -0.929 1.00 0.00 C ATOM 471 SG CYS A 35 -3.206 -1.496 0.052 1.00 0.00 S ATOM 0 H CYS A 35 -2.734 1.346 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.139 -0.176 -2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.915 0.157 -0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.019 -1.103 -1.465 1.00 0.00 H new ATOM 476 N LEU A 36 -4.570 1.391 -3.914 1.00 0.00 N ATOM 477 CA LEU A 36 -5.468 2.127 -4.756 1.00 0.00 C ATOM 478 C LEU A 36 -6.356 1.144 -5.458 1.00 0.00 C ATOM 479 O LEU A 36 -7.562 1.141 -5.198 1.00 0.00 O ATOM 480 CB LEU A 36 -4.697 2.987 -5.772 1.00 0.00 C ATOM 481 CG LEU A 36 -3.925 4.177 -5.197 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.110 4.861 -6.281 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.890 5.173 -4.576 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.818 0.284 -6.199 1.00 0.00 O ATOM 0 H LEU A 36 -3.846 0.896 -4.435 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.066 2.808 -4.151 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.993 2.345 -6.301 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.405 3.362 -6.511 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.245 3.807 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.569 5.704 -5.852 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.399 4.151 -6.704 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.776 5.219 -7.066 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.331 6.016 -4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.584 5.530 -5.337 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.448 4.688 -3.775 1.00 0.00 H new