USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 171 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 1 PHE N :NH3+ 138:sc= 0.624 (180deg=0.176) USER MOD Set 1.2: A 5 CYS SG : rot -90:sc= 0.326 USER MOD Set 1.3: A 6 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 10 CYS SG : rot 75:sc= 0.3 USER MOD Set 1.5: A 19 HIS : no HE2:sc= -3.89 K(o=-7,f=-7.7) USER MOD Set 1.6: A 22 HIS : no HE2:sc= -0.776 K(o=-7,f=-14!) USER MOD Set 1.7: A 23 CYS SG : rot -163:sc= -3.59! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00332 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0.19) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.597 1.736 4.506 1.00 0.00 N ATOM 2 CA PHE A 1 -2.567 0.289 4.845 1.00 0.00 C ATOM 3 C PHE A 1 -3.006 -0.564 3.659 1.00 0.00 C ATOM 4 O PHE A 1 -3.880 -0.170 2.888 1.00 0.00 O ATOM 5 CB PHE A 1 -3.491 0.049 6.040 1.00 0.00 C ATOM 6 CG PHE A 1 -3.253 0.994 7.183 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.145 0.847 8.001 1.00 0.00 C ATOM 8 CD2 PHE A 1 -4.137 2.029 7.438 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.923 1.716 9.053 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.922 2.901 8.488 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.812 2.743 9.297 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.996 2.271 5.304 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.630 2.068 4.315 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.186 1.883 3.662 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.546 0.001 5.096 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.526 0.142 5.712 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.358 -0.974 6.392 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.447 0.044 7.815 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -5.005 2.156 6.808 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.055 1.591 9.683 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.619 3.704 8.676 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.641 3.422 10.119 1.00 0.00 H new ATOM 23 N VAL A 2 -2.393 -1.736 3.520 1.00 0.00 N ATOM 24 CA VAL A 2 -2.721 -2.645 2.429 1.00 0.00 C ATOM 25 C VAL A 2 -4.194 -3.038 2.466 1.00 0.00 C ATOM 26 O VAL A 2 -4.806 -3.286 1.427 1.00 0.00 O ATOM 27 CB VAL A 2 -1.855 -3.921 2.482 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.104 -4.687 3.772 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.122 -4.800 1.269 1.00 0.00 C ATOM 0 H VAL A 2 -1.667 -2.077 4.150 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.514 -2.114 1.500 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.806 -3.625 2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.483 -5.583 3.789 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.853 -4.056 4.624 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.154 -4.972 3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.502 -5.695 1.325 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.173 -5.087 1.252 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.882 -4.248 0.360 1.00 0.00 H new ATOM 39 N SER A 3 -4.758 -3.092 3.669 1.00 0.00 N ATOM 40 CA SER A 3 -6.160 -3.453 3.840 1.00 0.00 C ATOM 41 C SER A 3 -7.073 -2.421 3.186 1.00 0.00 C ATOM 42 O SER A 3 -8.167 -2.749 2.727 1.00 0.00 O ATOM 43 CB SER A 3 -6.497 -3.580 5.327 1.00 0.00 C ATOM 44 OG SER A 3 -6.271 -4.900 5.790 1.00 0.00 O ATOM 0 H SER A 3 -4.265 -2.890 4.539 1.00 0.00 H new ATOM 0 HA SER A 3 -6.323 -4.415 3.353 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.890 -2.881 5.902 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.539 -3.307 5.492 1.00 0.00 H new ATOM 0 HG SER A 3 -6.492 -4.955 6.743 1.00 0.00 H new ATOM 50 N THR A 4 -6.617 -1.173 3.148 1.00 0.00 N ATOM 51 CA THR A 4 -7.395 -0.094 2.551 1.00 0.00 C ATOM 52 C THR A 4 -6.784 0.356 1.227 1.00 0.00 C ATOM 53 O THR A 4 -6.965 1.498 0.805 1.00 0.00 O ATOM 54 CB THR A 4 -7.482 1.092 3.513 1.00 0.00 C ATOM 55 OG1 THR A 4 -6.276 1.237 4.242 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.611 0.969 4.513 1.00 0.00 C ATOM 0 H THR A 4 -5.714 -0.884 3.523 1.00 0.00 H new ATOM 0 HA THR A 4 -8.399 -0.472 2.356 1.00 0.00 H new ATOM 0 HB THR A 4 -7.669 1.962 2.883 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.351 2.002 4.850 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.616 1.843 5.165 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.561 0.906 3.983 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.470 0.070 5.113 1.00 0.00 H new ATOM 64 N CYS A 5 -6.060 -0.548 0.573 1.00 0.00 N ATOM 65 CA CYS A 5 -5.426 -0.239 -0.704 1.00 0.00 C ATOM 66 C CYS A 5 -6.475 0.034 -1.777 1.00 0.00 C ATOM 67 O CYS A 5 -7.615 -0.419 -1.674 1.00 0.00 O ATOM 68 CB CYS A 5 -4.519 -1.392 -1.139 1.00 0.00 C ATOM 69 SG CYS A 5 -3.671 -1.113 -2.729 1.00 0.00 S ATOM 0 H CYS A 5 -5.898 -1.499 0.906 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.821 0.659 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.770 -1.563 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.115 -2.301 -1.212 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.405 -1.572 -3.699 1.00 0.00 H new ATOM 74 N TYR A 6 -6.084 0.778 -2.807 1.00 0.00 N ATOM 75 CA TYR A 6 -6.992 1.111 -3.897 1.00 0.00 C ATOM 76 C TYR A 6 -6.763 0.198 -5.098 1.00 0.00 C ATOM 77 O TYR A 6 -7.711 -0.339 -5.671 1.00 0.00 O ATOM 78 CB TYR A 6 -6.814 2.573 -4.311 1.00 0.00 C ATOM 79 CG TYR A 6 -5.379 2.951 -4.605 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.540 3.405 -3.596 1.00 0.00 C ATOM 81 CD2 TYR A 6 -4.865 2.855 -5.891 1.00 0.00 C ATOM 82 CE1 TYR A 6 -3.229 3.752 -3.859 1.00 0.00 C ATOM 83 CE2 TYR A 6 -3.555 3.201 -6.164 1.00 0.00 C ATOM 84 CZ TYR A 6 -2.742 3.648 -5.145 1.00 0.00 C ATOM 85 OH TYR A 6 -1.437 3.994 -5.413 1.00 0.00 O ATOM 0 H TYR A 6 -5.144 1.161 -2.909 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.012 0.963 -3.542 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.420 2.767 -5.196 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.194 3.215 -3.517 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.919 3.488 -2.588 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.499 2.504 -6.692 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.589 4.103 -3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.171 3.122 -7.170 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.253 3.862 -6.366 1.00 0.00 H new ATOM 95 N LEU A 7 -5.500 0.025 -5.473 1.00 0.00 N ATOM 96 CA LEU A 7 -5.150 -0.823 -6.607 1.00 0.00 C ATOM 97 C LEU A 7 -5.091 -2.292 -6.190 1.00 0.00 C ATOM 98 O LEU A 7 -4.622 -2.616 -5.098 1.00 0.00 O ATOM 99 CB LEU A 7 -3.806 -0.393 -7.199 1.00 0.00 C ATOM 100 CG LEU A 7 -2.620 -0.457 -6.234 1.00 0.00 C ATOM 101 CD1 LEU A 7 -1.963 -1.828 -6.284 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.610 0.633 -6.559 1.00 0.00 C ATOM 0 H LEU A 7 -4.703 0.460 -5.009 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.924 -0.710 -7.366 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.588 -1.024 -8.060 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.899 0.628 -7.568 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.990 -0.292 -5.222 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.122 -1.854 -5.591 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.689 -2.590 -6.002 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.606 -2.024 -7.295 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.773 0.573 -5.863 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.245 0.499 -7.577 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.087 1.609 -6.470 1.00 0.00 H new ATOM 114 N PRO A 8 -5.567 -3.204 -7.057 1.00 0.00 N ATOM 115 CA PRO A 8 -5.565 -4.641 -6.769 1.00 0.00 C ATOM 116 C PRO A 8 -4.178 -5.259 -6.904 1.00 0.00 C ATOM 117 O PRO A 8 -3.234 -4.603 -7.341 1.00 0.00 O ATOM 118 CB PRO A 8 -6.509 -5.208 -7.828 1.00 0.00 C ATOM 119 CG PRO A 8 -6.389 -4.269 -8.978 1.00 0.00 C ATOM 120 CD PRO A 8 -6.146 -2.907 -8.381 1.00 0.00 C ATOM 0 HA PRO A 8 -5.869 -4.855 -5.744 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.224 -6.221 -8.112 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.534 -5.256 -7.461 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.568 -4.559 -9.634 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.297 -4.274 -9.582 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.464 -2.317 -8.993 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.071 -2.337 -8.295 1.00 0.00 H new ATOM 128 N LYS A 9 -4.062 -6.530 -6.528 1.00 0.00 N ATOM 129 CA LYS A 9 -2.790 -7.238 -6.609 1.00 0.00 C ATOM 130 C LYS A 9 -1.740 -6.575 -5.722 1.00 0.00 C ATOM 131 O LYS A 9 -0.597 -6.380 -6.135 1.00 0.00 O ATOM 132 CB LYS A 9 -2.299 -7.285 -8.057 1.00 0.00 C ATOM 133 CG LYS A 9 -1.130 -8.231 -8.274 1.00 0.00 C ATOM 134 CD LYS A 9 -0.243 -7.769 -9.419 1.00 0.00 C ATOM 135 CE LYS A 9 0.339 -8.947 -10.182 1.00 0.00 C ATOM 136 NZ LYS A 9 -0.444 -9.254 -11.411 1.00 0.00 N ATOM 0 H LYS A 9 -4.834 -7.089 -6.165 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.946 -8.257 -6.254 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.124 -7.587 -8.702 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.005 -6.281 -8.365 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.540 -8.298 -7.360 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.505 -9.232 -8.485 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.821 -7.143 -10.099 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.566 -7.152 -9.028 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.372 -8.729 -10.454 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.359 -9.824 -9.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.015 -10.063 -11.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.423 -9.487 -11.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.442 -8.426 -12.040 1.00 0.00 H new ATOM 150 N CYS A 10 -2.138 -6.229 -4.502 1.00 0.00 N ATOM 151 CA CYS A 10 -1.232 -5.588 -3.556 1.00 0.00 C ATOM 152 C CYS A 10 -1.088 -6.424 -2.288 1.00 0.00 C ATOM 153 O CYS A 10 0.019 -6.627 -1.789 1.00 0.00 O ATOM 154 CB CYS A 10 -1.738 -4.188 -3.203 1.00 0.00 C ATOM 155 SG CYS A 10 -0.414 -2.981 -2.868 1.00 0.00 S ATOM 0 H CYS A 10 -3.081 -6.382 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.253 -5.505 -4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.353 -3.818 -4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.383 -4.257 -2.327 1.00 0.00 H new ATOM 0 HG CYS A 10 0.140 -2.622 -3.988 1.00 0.00 H new ATOM 160 N ALA A 11 -2.214 -6.905 -1.772 1.00 0.00 N ATOM 161 CA ALA A 11 -2.213 -7.719 -0.563 1.00 0.00 C ATOM 162 C ALA A 11 -1.873 -9.172 -0.880 1.00 0.00 C ATOM 163 O ALA A 11 -2.679 -9.895 -1.464 1.00 0.00 O ATOM 164 CB ALA A 11 -3.564 -7.632 0.133 1.00 0.00 C ATOM 0 H ALA A 11 -3.138 -6.745 -2.172 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.445 -7.330 0.106 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.549 -8.245 1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.769 -6.596 0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.343 -7.993 -0.538 1.00 0.00 H new ATOM 170 N ALA A 12 -0.673 -9.591 -0.490 1.00 0.00 N ATOM 171 CA ALA A 12 -0.226 -10.957 -0.732 1.00 0.00 C ATOM 172 C ALA A 12 -0.155 -11.751 0.567 1.00 0.00 C ATOM 173 O ALA A 12 -0.364 -12.965 0.577 1.00 0.00 O ATOM 174 CB ALA A 12 1.130 -10.953 -1.424 1.00 0.00 C ATOM 0 H ALA A 12 0.006 -9.004 -0.006 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.954 -11.441 -1.383 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.452 -11.979 -1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.051 -10.430 -2.377 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.859 -10.446 -0.792 1.00 0.00 H new ATOM 180 N ALA A 13 0.140 -11.059 1.662 1.00 0.00 N ATOM 181 CA ALA A 13 0.238 -11.700 2.968 1.00 0.00 C ATOM 182 C ALA A 13 -0.075 -10.713 4.088 1.00 0.00 C ATOM 183 O ALA A 13 0.508 -10.784 5.170 1.00 0.00 O ATOM 184 CB ALA A 13 1.623 -12.298 3.159 1.00 0.00 C ATOM 0 H ALA A 13 0.315 -10.054 1.671 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.500 -12.501 3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.682 -12.773 4.138 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.809 -13.041 2.383 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.372 -11.509 3.093 1.00 0.00 H new ATOM 190 N ALA A 14 -0.998 -9.796 3.822 1.00 0.00 N ATOM 191 CA ALA A 14 -1.387 -8.795 4.807 1.00 0.00 C ATOM 192 C ALA A 14 -0.197 -7.932 5.214 1.00 0.00 C ATOM 193 O ALA A 14 -0.121 -7.456 6.347 1.00 0.00 O ATOM 194 CB ALA A 14 -1.995 -9.466 6.029 1.00 0.00 C ATOM 0 H ALA A 14 -1.491 -9.725 2.932 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.135 -8.146 4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.281 -8.706 6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.877 -10.034 5.731 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.264 -10.139 6.476 1.00 0.00 H new ATOM 200 N ASN A 15 0.731 -7.735 4.283 1.00 0.00 N ATOM 201 CA ASN A 15 1.918 -6.929 4.545 1.00 0.00 C ATOM 202 C ASN A 15 1.671 -5.467 4.185 1.00 0.00 C ATOM 203 O ASN A 15 1.424 -5.136 3.026 1.00 0.00 O ATOM 204 CB ASN A 15 3.110 -7.468 3.752 1.00 0.00 C ATOM 205 CG ASN A 15 3.845 -8.569 4.492 1.00 0.00 C ATOM 206 OD1 ASN A 15 3.257 -9.587 4.855 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.138 -8.368 4.719 1.00 0.00 N ATOM 0 H ASN A 15 0.684 -8.122 3.341 1.00 0.00 H new ATOM 0 HA ASN A 15 2.142 -6.990 5.610 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.762 -7.849 2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.801 -6.652 3.540 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.685 -9.073 5.213 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.584 -7.508 4.400 1.00 0.00 H new ATOM 214 N VAL A 16 1.742 -4.597 5.186 1.00 0.00 N ATOM 215 CA VAL A 16 1.527 -3.171 4.975 1.00 0.00 C ATOM 216 C VAL A 16 2.681 -2.551 4.194 1.00 0.00 C ATOM 217 O VAL A 16 2.470 -1.723 3.308 1.00 0.00 O ATOM 218 CB VAL A 16 1.361 -2.423 6.314 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.618 -2.552 7.161 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.018 -0.960 6.073 1.00 0.00 C ATOM 0 H VAL A 16 1.947 -4.854 6.151 1.00 0.00 H new ATOM 0 HA VAL A 16 0.608 -3.071 4.397 1.00 0.00 H new ATOM 0 HB VAL A 16 0.536 -2.879 6.861 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.480 -2.017 8.101 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.811 -3.605 7.367 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.465 -2.126 6.623 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.905 -0.450 7.030 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.818 -0.488 5.503 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.085 -0.892 5.514 1.00 0.00 H new ATOM 230 N ALA A 17 3.902 -2.959 4.527 1.00 0.00 N ATOM 231 CA ALA A 17 5.088 -2.443 3.854 1.00 0.00 C ATOM 232 C ALA A 17 5.032 -2.723 2.357 1.00 0.00 C ATOM 233 O ALA A 17 5.251 -1.830 1.539 1.00 0.00 O ATOM 234 CB ALA A 17 6.344 -3.049 4.462 1.00 0.00 C ATOM 0 H ALA A 17 4.095 -3.644 5.258 1.00 0.00 H new ATOM 0 HA ALA A 17 5.116 -1.362 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.222 -2.655 3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.396 -2.793 5.520 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.315 -4.133 4.351 1.00 0.00 H new ATOM 240 N ALA A 18 4.733 -3.970 2.004 1.00 0.00 N ATOM 241 CA ALA A 18 4.645 -4.369 0.604 1.00 0.00 C ATOM 242 C ALA A 18 3.613 -3.530 -0.147 1.00 0.00 C ATOM 243 O ALA A 18 3.648 -3.441 -1.375 1.00 0.00 O ATOM 244 CB ALA A 18 4.301 -5.847 0.499 1.00 0.00 C ATOM 0 H ALA A 18 4.548 -4.721 2.669 1.00 0.00 H new ATOM 0 HA ALA A 18 5.617 -4.197 0.143 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.238 -6.132 -0.551 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.076 -6.437 0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.342 -6.033 0.983 1.00 0.00 H new ATOM 250 N HIS A 19 2.695 -2.920 0.596 1.00 0.00 N ATOM 251 CA HIS A 19 1.653 -2.091 0.000 1.00 0.00 C ATOM 252 C HIS A 19 2.146 -0.657 -0.196 1.00 0.00 C ATOM 253 O HIS A 19 2.259 -0.179 -1.324 1.00 0.00 O ATOM 254 CB HIS A 19 0.397 -2.119 0.883 1.00 0.00 C ATOM 255 CG HIS A 19 -0.471 -0.900 0.775 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.084 -0.556 -0.405 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.793 0.014 1.722 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.762 0.549 -0.154 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.615 0.934 1.123 1.00 0.00 N ATOM 0 H HIS A 19 2.651 -2.984 1.613 1.00 0.00 H new ATOM 0 HA HIS A 19 1.402 -2.494 -0.981 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.196 -2.995 0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.702 -2.240 1.922 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.027 -1.053 -1.294 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.465 0.017 2.751 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.359 1.076 -0.884 1.00 0.00 H new ATOM 267 N ILE A 20 2.430 0.022 0.910 1.00 0.00 N ATOM 268 CA ILE A 20 2.902 1.403 0.864 1.00 0.00 C ATOM 269 C ILE A 20 4.196 1.535 0.062 1.00 0.00 C ATOM 270 O ILE A 20 4.547 2.627 -0.385 1.00 0.00 O ATOM 271 CB ILE A 20 3.126 1.963 2.283 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.519 3.441 2.220 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.190 1.156 3.014 1.00 0.00 C ATOM 274 CD1 ILE A 20 3.137 4.222 3.459 1.00 0.00 C ATOM 0 H ILE A 20 2.342 -0.361 1.851 1.00 0.00 H new ATOM 0 HA ILE A 20 2.123 1.981 0.367 1.00 0.00 H new ATOM 0 HB ILE A 20 2.192 1.880 2.838 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.596 3.516 2.071 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.044 3.898 1.352 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.335 1.566 4.014 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.870 0.117 3.091 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.128 1.207 2.462 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.446 5.261 3.344 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.057 4.178 3.598 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.633 3.790 4.328 1.00 0.00 H new ATOM 286 N THR A 21 4.907 0.425 -0.113 1.00 0.00 N ATOM 287 CA THR A 21 6.165 0.434 -0.856 1.00 0.00 C ATOM 288 C THR A 21 5.976 0.996 -2.263 1.00 0.00 C ATOM 289 O THR A 21 6.883 1.614 -2.820 1.00 0.00 O ATOM 290 CB THR A 21 6.749 -0.978 -0.935 1.00 0.00 C ATOM 291 OG1 THR A 21 8.038 -0.954 -1.520 1.00 0.00 O ATOM 292 CG2 THR A 21 5.897 -1.935 -1.740 1.00 0.00 C ATOM 0 H THR A 21 4.636 -0.490 0.248 1.00 0.00 H new ATOM 0 HA THR A 21 6.860 1.081 -0.320 1.00 0.00 H new ATOM 0 HB THR A 21 6.788 -1.332 0.095 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.396 -1.865 -1.561 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.369 -2.917 -1.755 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.910 -2.014 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.798 -1.564 -2.760 1.00 0.00 H new ATOM 300 N HIS A 22 4.798 0.771 -2.838 1.00 0.00 N ATOM 301 CA HIS A 22 4.505 1.255 -4.184 1.00 0.00 C ATOM 302 C HIS A 22 3.130 1.915 -4.258 1.00 0.00 C ATOM 303 O HIS A 22 2.597 2.130 -5.347 1.00 0.00 O ATOM 304 CB HIS A 22 4.582 0.101 -5.185 1.00 0.00 C ATOM 305 CG HIS A 22 3.525 -0.942 -4.979 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.737 -2.096 -4.256 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.241 -0.998 -5.406 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.629 -2.816 -4.246 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.707 -2.172 -4.937 1.00 0.00 N ATOM 0 H HIS A 22 4.034 0.259 -2.396 1.00 0.00 H new ATOM 0 HA HIS A 22 5.252 2.007 -4.436 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.495 0.501 -6.195 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.563 -0.368 -5.112 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.612 -2.354 -3.800 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.732 -0.257 -6.004 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.500 -3.770 -3.756 1.00 0.00 H new ATOM 318 N CYS A 23 2.555 2.235 -3.103 1.00 0.00 N ATOM 319 CA CYS A 23 1.245 2.867 -3.055 1.00 0.00 C ATOM 320 C CYS A 23 1.299 4.177 -2.274 1.00 0.00 C ATOM 321 O CYS A 23 1.589 4.186 -1.079 1.00 0.00 O ATOM 322 CB CYS A 23 0.228 1.922 -2.418 1.00 0.00 C ATOM 323 SG CYS A 23 -0.509 0.726 -3.580 1.00 0.00 S ATOM 0 H CYS A 23 2.977 2.066 -2.190 1.00 0.00 H new ATOM 0 HA CYS A 23 0.937 3.089 -4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.713 1.375 -1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.569 2.514 -1.968 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.590 0.225 -3.059 1.00 0.00 H new ATOM 328 N TYR A 24 1.017 5.280 -2.960 1.00 0.00 N ATOM 329 CA TYR A 24 1.034 6.595 -2.331 1.00 0.00 C ATOM 330 C TYR A 24 -0.174 7.420 -2.762 1.00 0.00 C ATOM 331 O TYR A 24 -0.871 8.000 -1.929 1.00 0.00 O ATOM 332 CB TYR A 24 2.325 7.338 -2.686 1.00 0.00 C ATOM 333 CG TYR A 24 3.559 6.751 -2.039 1.00 0.00 C ATOM 334 CD1 TYR A 24 4.276 5.736 -2.659 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.006 7.212 -0.806 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.405 5.197 -2.070 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.133 6.678 -0.212 1.00 0.00 C ATOM 338 CZ TYR A 24 5.829 5.671 -0.847 1.00 0.00 C ATOM 339 OH TYR A 24 6.952 5.138 -0.258 1.00 0.00 O ATOM 0 H TYR A 24 0.774 5.289 -3.951 1.00 0.00 H new ATOM 0 HA TYR A 24 0.989 6.453 -1.251 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.453 7.329 -3.768 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.228 8.381 -2.385 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.946 5.362 -3.617 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.464 8.000 -0.305 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.952 4.409 -2.566 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.468 7.048 0.746 1.00 0.00 H new ATOM 0 HH TYR A 24 7.115 5.584 0.599 1.00 0.00 H new