USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 361 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 24 GLN : amide:sc= -0.724 X(o=-0.72,f=-0.72) USER MOD Set 1.2: A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 12 LYS NZ :NH3+ -161:sc= -0.0677 (180deg=-0.841) USER MOD Set 2.2: A 39 SER OG : rot -140:sc= -0.0138 USER MOD Single : A 1 LYS N :NH3+ 135:sc= -0.0194 (180deg=-0.755) USER MOD Single : A 1 LYS NZ :NH3+ 154:sc= -0.239 (180deg=-1.53) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.076 K(o=0.076,f=-3.1!) USER MOD Single : A 19 ASN : amide:sc= -6.56! C(o=-6.6!,f=-21!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.169 K(o=-0.17,f=-1.4!) USER MOD Single : A 26 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.0249) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -158:sc= -0.298 (180deg=-1.76!) USER MOD Single : A 31 SER OG : rot 180:sc= -0.349 USER MOD Single : A 34 HIS :FLIP no HD1:sc= -2.27! C(o=-3.6!,f=-2.3!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 150:sc= -1.29 USER MOD Single : A 48 ASN : amide:sc= 0.0262 K(o=0.026,f=-2.7!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 140:sc= -0.0122 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.937 10.683 -4.499 1.00 0.00 N ATOM 2 CA LYS A 1 -2.837 9.952 -5.198 1.00 0.00 C ATOM 3 C LYS A 1 -2.989 8.443 -4.987 1.00 0.00 C ATOM 4 O LYS A 1 -3.705 7.997 -4.111 1.00 0.00 O ATOM 5 CB LYS A 1 -1.543 10.454 -4.554 1.00 0.00 C ATOM 6 CG LYS A 1 -1.437 9.906 -3.130 1.00 0.00 C ATOM 7 CD LYS A 1 -0.211 10.506 -2.438 1.00 0.00 C ATOM 8 CE LYS A 1 0.428 9.452 -1.530 1.00 0.00 C ATOM 9 NZ LYS A 1 1.433 10.198 -0.724 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.542 11.497 -3.986 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.630 11.018 -5.198 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.406 10.044 -3.826 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.848 10.128 -6.274 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.683 10.135 -5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.531 11.544 -4.538 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.339 10.149 -2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.358 8.819 -3.153 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.510 10.846 -3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.501 11.379 -1.853 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.317 8.977 -0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.898 8.661 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.591 9.704 0.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.328 10.253 -1.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.083 11.159 -0.535 1.00 0.00 H new ATOM 25 N ASP A 2 -2.320 7.654 -5.782 1.00 0.00 N ATOM 26 CA ASP A 2 -2.423 6.175 -5.629 1.00 0.00 C ATOM 27 C ASP A 2 -1.031 5.568 -5.439 1.00 0.00 C ATOM 28 O ASP A 2 -0.046 6.095 -5.916 1.00 0.00 O ATOM 29 CB ASP A 2 -3.046 5.682 -6.935 1.00 0.00 C ATOM 30 CG ASP A 2 -4.289 6.515 -7.256 1.00 0.00 C ATOM 31 OD1 ASP A 2 -4.875 7.050 -6.330 1.00 0.00 O ATOM 32 OD2 ASP A 2 -4.634 6.601 -8.423 1.00 0.00 O ATOM 0 H ASP A 2 -1.705 7.970 -6.532 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.018 5.890 -4.761 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.323 5.761 -7.747 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.314 4.629 -6.847 1.00 0.00 H new ATOM 37 N GLY A 3 -0.940 4.464 -4.748 1.00 0.00 N ATOM 38 CA GLY A 3 0.393 3.833 -4.534 1.00 0.00 C ATOM 39 C GLY A 3 0.257 2.645 -3.583 1.00 0.00 C ATOM 40 O GLY A 3 -0.830 2.193 -3.284 1.00 0.00 O ATOM 0 H GLY A 3 -1.728 3.974 -4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.806 3.502 -5.487 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.089 4.563 -4.121 1.00 0.00 H new ATOM 44 N TYR A 4 1.358 2.139 -3.102 1.00 0.00 N ATOM 45 CA TYR A 4 1.304 0.982 -2.162 1.00 0.00 C ATOM 46 C TYR A 4 1.514 1.470 -0.729 1.00 0.00 C ATOM 47 O TYR A 4 2.421 2.233 -0.464 1.00 0.00 O ATOM 48 CB TYR A 4 2.455 0.065 -2.579 1.00 0.00 C ATOM 49 CG TYR A 4 2.278 -0.357 -4.017 1.00 0.00 C ATOM 50 CD1 TYR A 4 2.645 0.510 -5.051 1.00 0.00 C ATOM 51 CD2 TYR A 4 1.750 -1.619 -4.315 1.00 0.00 C ATOM 52 CE1 TYR A 4 2.484 0.116 -6.385 1.00 0.00 C ATOM 53 CE2 TYR A 4 1.589 -2.013 -5.648 1.00 0.00 C ATOM 54 CZ TYR A 4 1.956 -1.146 -6.684 1.00 0.00 C ATOM 55 OH TYR A 4 1.798 -1.534 -7.998 1.00 0.00 O ATOM 0 H TYR A 4 2.296 2.477 -3.319 1.00 0.00 H new ATOM 0 HA TYR A 4 0.343 0.468 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.407 0.582 -2.457 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.484 -0.813 -1.934 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.053 1.483 -4.821 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.467 -2.288 -3.516 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.767 0.786 -7.184 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.181 -2.986 -5.878 1.00 0.00 H new ATOM 0 HH TYR A 4 1.420 -2.438 -8.029 1.00 0.00 H new ATOM 65 N PRO A 5 0.668 1.014 0.151 1.00 0.00 N ATOM 66 CA PRO A 5 0.772 1.414 1.572 1.00 0.00 C ATOM 67 C PRO A 5 1.957 0.707 2.233 1.00 0.00 C ATOM 68 O PRO A 5 2.220 -0.452 1.981 1.00 0.00 O ATOM 69 CB PRO A 5 -0.547 0.947 2.174 1.00 0.00 C ATOM 70 CG PRO A 5 -1.004 -0.170 1.290 1.00 0.00 C ATOM 71 CD PRO A 5 -0.449 0.095 -0.087 1.00 0.00 C ATOM 0 HA PRO A 5 0.938 2.483 1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.413 0.608 3.201 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.278 1.755 2.198 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.651 -1.129 1.669 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.093 -0.219 1.263 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.114 -0.825 -0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.199 0.540 -0.741 1.00 0.00 H new ATOM 79 N VAL A 6 2.674 1.394 3.077 1.00 0.00 N ATOM 80 CA VAL A 6 3.841 0.758 3.752 1.00 0.00 C ATOM 81 C VAL A 6 3.690 0.848 5.267 1.00 0.00 C ATOM 82 O VAL A 6 2.823 1.530 5.778 1.00 0.00 O ATOM 83 CB VAL A 6 5.057 1.556 3.290 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.241 1.374 1.786 1.00 0.00 C ATOM 85 CG2 VAL A 6 4.842 3.037 3.603 1.00 0.00 C ATOM 0 H VAL A 6 2.503 2.368 3.329 1.00 0.00 H new ATOM 0 HA VAL A 6 3.930 -0.299 3.503 1.00 0.00 H new ATOM 0 HB VAL A 6 5.946 1.201 3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.109 1.943 1.454 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.393 0.318 1.563 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.352 1.731 1.265 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.710 3.608 3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.954 3.394 3.082 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.709 3.166 4.677 1.00 0.00 H new ATOM 95 N ASP A 7 4.532 0.167 5.988 1.00 0.00 N ATOM 96 CA ASP A 7 4.444 0.212 7.475 1.00 0.00 C ATOM 97 C ASP A 7 5.411 1.264 8.025 1.00 0.00 C ATOM 98 O ASP A 7 6.127 1.908 7.285 1.00 0.00 O ATOM 99 CB ASP A 7 4.846 -1.188 7.943 1.00 0.00 C ATOM 100 CG ASP A 7 6.182 -1.577 7.307 1.00 0.00 C ATOM 101 OD1 ASP A 7 7.004 -0.696 7.120 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.359 -2.749 7.018 1.00 0.00 O ATOM 0 H ASP A 7 5.278 -0.419 5.614 1.00 0.00 H new ATOM 0 HA ASP A 7 3.447 0.482 7.823 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.929 -1.209 9.030 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.077 -1.909 7.668 1.00 0.00 H new ATOM 107 N SER A 8 5.440 1.441 9.317 1.00 0.00 N ATOM 108 CA SER A 8 6.364 2.452 9.907 1.00 0.00 C ATOM 109 C SER A 8 7.790 2.220 9.400 1.00 0.00 C ATOM 110 O SER A 8 8.630 3.096 9.454 1.00 0.00 O ATOM 111 CB SER A 8 6.284 2.227 11.416 1.00 0.00 C ATOM 112 OG SER A 8 7.233 1.240 11.795 1.00 0.00 O ATOM 0 H SER A 8 4.866 0.931 9.989 1.00 0.00 H new ATOM 0 HA SER A 8 6.093 3.472 9.634 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.481 3.159 11.945 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.280 1.908 11.695 1.00 0.00 H new ATOM 0 HG SER A 8 7.185 1.095 12.763 1.00 0.00 H new ATOM 118 N LYS A 9 8.067 1.045 8.904 1.00 0.00 N ATOM 119 CA LYS A 9 9.434 0.757 8.389 1.00 0.00 C ATOM 120 C LYS A 9 9.599 1.347 6.985 1.00 0.00 C ATOM 121 O LYS A 9 10.679 1.739 6.589 1.00 0.00 O ATOM 122 CB LYS A 9 9.522 -0.769 8.345 1.00 0.00 C ATOM 123 CG LYS A 9 10.979 -1.204 8.510 1.00 0.00 C ATOM 124 CD LYS A 9 11.395 -1.045 9.973 1.00 0.00 C ATOM 125 CE LYS A 9 12.872 -1.414 10.127 1.00 0.00 C ATOM 126 NZ LYS A 9 13.055 -1.671 11.583 1.00 0.00 N ATOM 0 H LYS A 9 7.405 0.272 8.833 1.00 0.00 H new ATOM 0 HA LYS A 9 10.216 1.192 9.011 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.911 -1.202 9.137 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.126 -1.139 7.399 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.098 -2.241 8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.624 -0.602 7.870 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.230 -0.018 10.300 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.781 -1.684 10.608 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.122 -2.295 9.536 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.519 -0.606 9.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.045 -1.930 11.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.816 -0.813 12.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.432 -2.449 11.879 1.00 0.00 H new ATOM 140 N GLY A 10 8.534 1.414 6.230 1.00 0.00 N ATOM 141 CA GLY A 10 8.631 1.979 4.855 1.00 0.00 C ATOM 142 C GLY A 10 8.577 0.843 3.834 1.00 0.00 C ATOM 143 O GLY A 10 8.813 1.040 2.658 1.00 0.00 O ATOM 0 H GLY A 10 7.603 1.102 6.507 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.815 2.680 4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.560 2.538 4.744 1.00 0.00 H new ATOM 147 N CYS A 11 8.268 -0.346 4.273 1.00 0.00 N ATOM 148 CA CYS A 11 8.198 -1.495 3.326 1.00 0.00 C ATOM 149 C CYS A 11 6.763 -1.686 2.834 1.00 0.00 C ATOM 150 O CYS A 11 5.812 -1.306 3.492 1.00 0.00 O ATOM 151 CB CYS A 11 8.655 -2.708 4.136 1.00 0.00 C ATOM 152 SG CYS A 11 10.451 -2.879 3.999 1.00 0.00 S ATOM 0 H CYS A 11 8.061 -0.572 5.246 1.00 0.00 H new ATOM 0 HA CYS A 11 8.818 -1.340 2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.368 -2.590 5.181 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.164 -3.610 3.770 1.00 0.00 H new ATOM 0 HG CYS A 11 10.843 -3.909 4.689 1.00 0.00 H new ATOM 157 N LYS A 12 6.600 -2.272 1.680 1.00 0.00 N ATOM 158 CA LYS A 12 5.230 -2.490 1.137 1.00 0.00 C ATOM 159 C LYS A 12 4.468 -3.496 2.004 1.00 0.00 C ATOM 160 O LYS A 12 5.048 -4.381 2.601 1.00 0.00 O ATOM 161 CB LYS A 12 5.450 -3.052 -0.266 1.00 0.00 C ATOM 162 CG LYS A 12 6.401 -2.137 -1.039 1.00 0.00 C ATOM 163 CD LYS A 12 5.832 -1.875 -2.434 1.00 0.00 C ATOM 164 CE LYS A 12 6.060 -3.104 -3.314 1.00 0.00 C ATOM 165 NZ LYS A 12 4.804 -3.251 -4.101 1.00 0.00 N ATOM 0 H LYS A 12 7.359 -2.610 1.088 1.00 0.00 H new ATOM 0 HA LYS A 12 4.640 -1.574 1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.865 -4.058 -0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.498 -3.131 -0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.532 -1.196 -0.505 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.385 -2.599 -1.117 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.767 -1.653 -2.369 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.313 -1.003 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.922 -2.968 -3.967 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.254 -3.991 -2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.741 -4.219 -4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.986 -3.065 -3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.807 -2.573 -4.889 1.00 0.00 H new ATOM 179 N LEU A 13 3.173 -3.365 2.078 1.00 0.00 N ATOM 180 CA LEU A 13 2.373 -4.311 2.906 1.00 0.00 C ATOM 181 C LEU A 13 1.955 -5.524 2.070 1.00 0.00 C ATOM 182 O LEU A 13 0.993 -5.475 1.329 1.00 0.00 O ATOM 183 CB LEU A 13 1.145 -3.513 3.343 1.00 0.00 C ATOM 184 CG LEU A 13 0.645 -4.038 4.688 1.00 0.00 C ATOM 185 CD1 LEU A 13 1.634 -3.648 5.787 1.00 0.00 C ATOM 186 CD2 LEU A 13 -0.725 -3.428 4.997 1.00 0.00 C ATOM 0 H LEU A 13 2.633 -2.643 1.601 1.00 0.00 H new ATOM 0 HA LEU A 13 2.936 -4.692 3.758 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.396 -2.455 3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.358 -3.597 2.593 1.00 0.00 H new ATOM 0 HG LEU A 13 0.559 -5.124 4.644 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.278 -4.022 6.747 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.610 -4.081 5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.720 -2.562 5.830 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.082 -3.802 5.956 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.638 -2.342 5.041 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.431 -3.704 4.214 1.00 0.00 H new ATOM 198 N SER A 14 2.667 -6.612 2.184 1.00 0.00 N ATOM 199 CA SER A 14 2.302 -7.824 1.396 1.00 0.00 C ATOM 200 C SER A 14 0.787 -8.037 1.440 1.00 0.00 C ATOM 201 O SER A 14 0.155 -7.847 2.459 1.00 0.00 O ATOM 202 CB SER A 14 3.030 -8.976 2.086 1.00 0.00 C ATOM 203 OG SER A 14 4.330 -9.110 1.527 1.00 0.00 O ATOM 0 H SER A 14 3.483 -6.714 2.787 1.00 0.00 H new ATOM 0 HA SER A 14 2.581 -7.740 0.346 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.100 -8.788 3.157 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.470 -9.903 1.961 1.00 0.00 H new ATOM 0 HG SER A 14 4.801 -9.847 1.968 1.00 0.00 H new ATOM 209 N CYS A 15 0.197 -8.425 0.343 1.00 0.00 N ATOM 210 CA CYS A 15 -1.277 -8.641 0.334 1.00 0.00 C ATOM 211 C CYS A 15 -1.617 -10.013 -0.255 1.00 0.00 C ATOM 212 O CYS A 15 -1.061 -10.427 -1.253 1.00 0.00 O ATOM 213 CB CYS A 15 -1.838 -7.519 -0.546 1.00 0.00 C ATOM 214 SG CYS A 15 -1.484 -7.869 -2.288 1.00 0.00 S ATOM 0 H CYS A 15 0.669 -8.601 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.700 -8.621 1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.914 -7.430 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.396 -6.565 -0.260 1.00 0.00 H new ATOM 219 N VAL A 16 -2.531 -10.716 0.354 1.00 0.00 N ATOM 220 CA VAL A 16 -2.915 -12.057 -0.169 1.00 0.00 C ATOM 221 C VAL A 16 -4.423 -12.096 -0.439 1.00 0.00 C ATOM 222 O VAL A 16 -4.942 -13.046 -0.990 1.00 0.00 O ATOM 223 CB VAL A 16 -2.533 -13.041 0.940 1.00 0.00 C ATOM 224 CG1 VAL A 16 -3.552 -12.957 2.079 1.00 0.00 C ATOM 225 CG2 VAL A 16 -2.516 -14.463 0.377 1.00 0.00 C ATOM 0 H VAL A 16 -3.030 -10.419 1.193 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.417 -12.299 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.544 -12.787 1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.277 -13.659 2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.563 -11.945 2.483 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.543 -13.208 1.700 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.244 -15.164 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.505 -14.714 -0.006 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.787 -14.526 -0.431 1.00 0.00 H new ATOM 235 N ALA A 17 -5.127 -11.065 -0.054 1.00 0.00 N ATOM 236 CA ALA A 17 -6.599 -11.033 -0.285 1.00 0.00 C ATOM 237 C ALA A 17 -7.070 -9.587 -0.464 1.00 0.00 C ATOM 238 O ALA A 17 -6.462 -8.661 0.036 1.00 0.00 O ATOM 239 CB ALA A 17 -7.212 -11.645 0.975 1.00 0.00 C ATOM 0 H ALA A 17 -4.744 -10.242 0.412 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.890 -11.578 -1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.298 -11.657 0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.847 -12.665 1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.929 -11.050 1.843 1.00 0.00 H new ATOM 245 N ASN A 18 -8.146 -9.384 -1.173 1.00 0.00 N ATOM 246 CA ASN A 18 -8.649 -7.995 -1.382 1.00 0.00 C ATOM 247 C ASN A 18 -9.237 -7.441 -0.082 1.00 0.00 C ATOM 248 O ASN A 18 -9.003 -6.305 0.280 1.00 0.00 O ATOM 249 CB ASN A 18 -9.734 -8.121 -2.451 1.00 0.00 C ATOM 250 CG ASN A 18 -9.081 -8.321 -3.819 1.00 0.00 C ATOM 251 OD1 ASN A 18 -7.886 -8.161 -3.963 1.00 0.00 O ATOM 252 ND2 ASN A 18 -9.820 -8.667 -4.837 1.00 0.00 N ATOM 0 H ASN A 18 -8.699 -10.118 -1.616 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.856 -7.312 -1.686 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -10.389 -8.962 -2.222 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -10.356 -7.226 -2.460 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.394 -8.803 -5.754 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.824 -8.801 -4.716 1.00 0.00 H new ATOM 259 N ASN A 19 -9.998 -8.233 0.623 1.00 0.00 N ATOM 260 CA ASN A 19 -10.598 -7.747 1.899 1.00 0.00 C ATOM 261 C ASN A 19 -9.522 -7.102 2.776 1.00 0.00 C ATOM 262 O ASN A 19 -9.714 -6.037 3.326 1.00 0.00 O ATOM 263 CB ASN A 19 -11.164 -8.999 2.574 1.00 0.00 C ATOM 264 CG ASN A 19 -10.071 -10.062 2.679 1.00 0.00 C ATOM 265 OD1 ASN A 19 -9.334 -10.289 1.739 1.00 0.00 O ATOM 266 ND2 ASN A 19 -9.934 -10.730 3.791 1.00 0.00 N ATOM 0 H ASN A 19 -10.230 -9.194 0.372 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.367 -6.992 1.734 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.541 -8.751 3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.007 -9.385 2.000 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.209 -11.443 3.872 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.552 -10.540 4.580 1.00 0.00 H new ATOM 273 N TYR A 20 -8.390 -7.738 2.909 1.00 0.00 N ATOM 274 CA TYR A 20 -7.305 -7.156 3.749 1.00 0.00 C ATOM 275 C TYR A 20 -6.973 -5.740 3.274 1.00 0.00 C ATOM 276 O TYR A 20 -6.840 -4.824 4.061 1.00 0.00 O ATOM 277 CB TYR A 20 -6.106 -8.083 3.546 1.00 0.00 C ATOM 278 CG TYR A 20 -4.967 -7.628 4.425 1.00 0.00 C ATOM 279 CD1 TYR A 20 -5.088 -7.698 5.818 1.00 0.00 C ATOM 280 CD2 TYR A 20 -3.792 -7.135 3.847 1.00 0.00 C ATOM 281 CE1 TYR A 20 -4.032 -7.273 6.633 1.00 0.00 C ATOM 282 CE2 TYR A 20 -2.737 -6.710 4.663 1.00 0.00 C ATOM 283 CZ TYR A 20 -2.857 -6.779 6.056 1.00 0.00 C ATOM 284 OH TYR A 20 -1.816 -6.360 6.859 1.00 0.00 O ATOM 0 H TYR A 20 -8.170 -8.634 2.473 1.00 0.00 H new ATOM 0 HA TYR A 20 -7.590 -7.082 4.799 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.380 -9.109 3.790 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.799 -8.075 2.500 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.995 -8.079 6.263 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.699 -7.082 2.772 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.124 -7.326 7.708 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.830 -6.329 4.218 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.076 -6.047 6.298 1.00 0.00 H new ATOM 294 N CYS A 21 -6.838 -5.555 1.989 1.00 0.00 N ATOM 295 CA CYS A 21 -6.513 -4.200 1.458 1.00 0.00 C ATOM 296 C CYS A 21 -7.745 -3.292 1.526 1.00 0.00 C ATOM 297 O CYS A 21 -7.634 -2.088 1.647 1.00 0.00 O ATOM 298 CB CYS A 21 -6.099 -4.437 0.005 1.00 0.00 C ATOM 299 SG CYS A 21 -4.349 -4.891 -0.057 1.00 0.00 S ATOM 0 H CYS A 21 -6.939 -6.284 1.283 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.728 -3.708 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.707 -5.229 -0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.274 -3.538 -0.585 1.00 0.00 H new ATOM 304 N ASP A 22 -8.919 -3.858 1.448 1.00 0.00 N ATOM 305 CA ASP A 22 -10.154 -3.024 1.508 1.00 0.00 C ATOM 306 C ASP A 22 -10.189 -2.213 2.807 1.00 0.00 C ATOM 307 O ASP A 22 -10.424 -1.021 2.797 1.00 0.00 O ATOM 308 CB ASP A 22 -11.309 -4.024 1.469 1.00 0.00 C ATOM 309 CG ASP A 22 -12.530 -3.366 0.823 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.384 -2.269 0.309 1.00 0.00 O ATOM 311 OD2 ASP A 22 -13.590 -3.970 0.854 1.00 0.00 O ATOM 0 H ASP A 22 -9.076 -4.861 1.345 1.00 0.00 H new ATOM 0 HA ASP A 22 -10.206 -2.307 0.688 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.018 -4.910 0.904 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.552 -4.355 2.479 1.00 0.00 H new ATOM 316 N ASN A 23 -9.962 -2.849 3.924 1.00 0.00 N ATOM 317 CA ASN A 23 -9.987 -2.111 5.220 1.00 0.00 C ATOM 318 C ASN A 23 -8.714 -1.275 5.380 1.00 0.00 C ATOM 319 O ASN A 23 -8.767 -0.101 5.685 1.00 0.00 O ATOM 320 CB ASN A 23 -10.054 -3.195 6.297 1.00 0.00 C ATOM 321 CG ASN A 23 -10.801 -2.656 7.519 1.00 0.00 C ATOM 322 OD1 ASN A 23 -11.740 -1.896 7.386 1.00 0.00 O ATOM 323 ND2 ASN A 23 -10.421 -3.020 8.713 1.00 0.00 N ATOM 0 H ASN A 23 -9.761 -3.846 3.996 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.829 -1.422 5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.561 -4.078 5.908 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.048 -3.504 6.580 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.912 -2.667 9.534 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.633 -3.658 8.825 1.00 0.00 H new ATOM 330 N GLN A 24 -7.570 -1.870 5.179 1.00 0.00 N ATOM 331 CA GLN A 24 -6.302 -1.100 5.324 1.00 0.00 C ATOM 332 C GLN A 24 -6.352 0.159 4.454 1.00 0.00 C ATOM 333 O GLN A 24 -6.134 1.257 4.926 1.00 0.00 O ATOM 334 CB GLN A 24 -5.199 -2.047 4.849 1.00 0.00 C ATOM 335 CG GLN A 24 -3.831 -1.499 5.269 1.00 0.00 C ATOM 336 CD GLN A 24 -3.866 -1.094 6.744 1.00 0.00 C ATOM 337 OE1 GLN A 24 -3.688 0.062 7.074 1.00 0.00 O ATOM 338 NE2 GLN A 24 -4.092 -2.004 7.653 1.00 0.00 N ATOM 0 H GLN A 24 -7.458 -2.851 4.922 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.132 -0.771 6.349 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.350 -3.039 5.274 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.241 -2.155 3.765 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.061 -2.254 5.108 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.568 -0.639 4.652 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.242 -2.974 7.377 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.119 -1.744 8.639 1.00 0.00 H new ATOM 347 N CYS A 25 -6.649 0.015 3.189 1.00 0.00 N ATOM 348 CA CYS A 25 -6.724 1.216 2.308 1.00 0.00 C ATOM 349 C CYS A 25 -7.736 2.204 2.889 1.00 0.00 C ATOM 350 O CYS A 25 -7.490 3.392 2.971 1.00 0.00 O ATOM 351 CB CYS A 25 -7.204 0.698 0.952 1.00 0.00 C ATOM 352 SG CYS A 25 -5.839 -0.120 0.086 1.00 0.00 S ATOM 0 H CYS A 25 -6.842 -0.876 2.731 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.767 1.731 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.029 -0.001 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.584 1.524 0.351 1.00 0.00 H new ATOM 357 N LYS A 26 -8.872 1.714 3.304 1.00 0.00 N ATOM 358 CA LYS A 26 -9.898 2.616 3.895 1.00 0.00 C ATOM 359 C LYS A 26 -9.285 3.374 5.073 1.00 0.00 C ATOM 360 O LYS A 26 -9.449 4.570 5.209 1.00 0.00 O ATOM 361 CB LYS A 26 -11.016 1.687 4.372 1.00 0.00 C ATOM 362 CG LYS A 26 -12.058 2.495 5.149 1.00 0.00 C ATOM 363 CD LYS A 26 -13.461 2.022 4.761 1.00 0.00 C ATOM 364 CE LYS A 26 -14.507 2.933 5.410 1.00 0.00 C ATOM 365 NZ LYS A 26 -14.635 4.092 4.483 1.00 0.00 N ATOM 0 H LYS A 26 -9.133 0.729 3.259 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.269 3.357 3.187 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.484 1.196 3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.604 0.901 5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.904 2.372 6.221 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.947 3.557 4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.574 2.036 3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.611 0.992 5.084 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.459 2.417 5.531 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.190 3.254 6.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.790 4.961 5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.763 4.187 3.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -15.441 3.938 3.844 1.00 0.00 H new ATOM 379 N MET A 27 -8.564 2.685 5.918 1.00 0.00 N ATOM 380 CA MET A 27 -7.924 3.365 7.077 1.00 0.00 C ATOM 381 C MET A 27 -6.977 4.454 6.569 1.00 0.00 C ATOM 382 O MET A 27 -6.759 5.458 7.218 1.00 0.00 O ATOM 383 CB MET A 27 -7.144 2.267 7.803 1.00 0.00 C ATOM 384 CG MET A 27 -8.045 1.603 8.846 1.00 0.00 C ATOM 385 SD MET A 27 -7.633 -0.156 8.968 1.00 0.00 S ATOM 386 CE MET A 27 -6.224 0.013 10.092 1.00 0.00 C ATOM 0 H MET A 27 -8.392 1.682 5.854 1.00 0.00 H new ATOM 0 HA MET A 27 -8.648 3.844 7.736 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.790 1.525 7.088 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.263 2.691 8.285 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.915 2.086 9.815 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.092 1.724 8.567 1.00 0.00 H new ATOM 0 HE1 MET A 27 -5.808 -0.972 10.305 1.00 0.00 H new ATOM 0 HE2 MET A 27 -5.460 0.636 9.627 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.554 0.477 11.022 1.00 0.00 H new ATOM 396 N LYS A 28 -6.421 4.263 5.403 1.00 0.00 N ATOM 397 CA LYS A 28 -5.496 5.286 4.838 1.00 0.00 C ATOM 398 C LYS A 28 -6.293 6.306 4.021 1.00 0.00 C ATOM 399 O LYS A 28 -5.740 7.093 3.279 1.00 0.00 O ATOM 400 CB LYS A 28 -4.543 4.502 3.933 1.00 0.00 C ATOM 401 CG LYS A 28 -3.560 3.701 4.790 1.00 0.00 C ATOM 402 CD LYS A 28 -2.244 4.472 4.913 1.00 0.00 C ATOM 403 CE LYS A 28 -2.110 5.031 6.332 1.00 0.00 C ATOM 404 NZ LYS A 28 -1.315 4.013 7.072 1.00 0.00 N ATOM 0 H LYS A 28 -6.568 3.441 4.817 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.959 5.837 5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.109 3.830 3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.999 5.186 3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.984 3.524 5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.381 2.724 4.340 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.403 3.816 4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.217 5.284 4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.608 5.999 6.330 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.087 5.180 6.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.180 4.325 8.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.821 3.104 7.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.388 3.898 6.615 1.00 0.00 H new ATOM 418 N LYS A 29 -7.593 6.291 4.152 1.00 0.00 N ATOM 419 CA LYS A 29 -8.440 7.251 3.386 1.00 0.00 C ATOM 420 C LYS A 29 -8.325 6.979 1.884 1.00 0.00 C ATOM 421 O LYS A 29 -7.994 7.855 1.110 1.00 0.00 O ATOM 422 CB LYS A 29 -7.889 8.636 3.724 1.00 0.00 C ATOM 423 CG LYS A 29 -8.898 9.702 3.293 1.00 0.00 C ATOM 424 CD LYS A 29 -8.531 11.043 3.932 1.00 0.00 C ATOM 425 CE LYS A 29 -9.589 12.088 3.572 1.00 0.00 C ATOM 426 NZ LYS A 29 -9.824 11.910 2.112 1.00 0.00 N ATOM 0 H LYS A 29 -8.107 5.652 4.759 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.495 7.162 3.645 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.697 8.712 4.794 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.937 8.794 3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.903 9.794 2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.904 9.408 3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.465 10.936 5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.551 11.368 3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.506 11.934 4.141 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.240 13.096 3.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.226 12.784 1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.923 11.698 1.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.488 11.124 1.961 1.00 0.00 H new ATOM 440 N ALA A 30 -8.594 5.772 1.466 1.00 0.00 N ATOM 441 CA ALA A 30 -8.495 5.451 0.014 1.00 0.00 C ATOM 442 C ALA A 30 -9.820 4.883 -0.502 1.00 0.00 C ATOM 443 O ALA A 30 -10.667 4.463 0.261 1.00 0.00 O ATOM 444 CB ALA A 30 -7.394 4.399 -0.081 1.00 0.00 C ATOM 0 H ALA A 30 -8.877 4.997 2.065 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.275 6.334 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -7.258 4.108 -1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.462 4.812 0.305 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.674 3.525 0.507 1.00 0.00 H new ATOM 450 N SER A 31 -10.003 4.864 -1.795 1.00 0.00 N ATOM 451 CA SER A 31 -11.270 4.320 -2.364 1.00 0.00 C ATOM 452 C SER A 31 -10.985 3.036 -3.149 1.00 0.00 C ATOM 453 O SER A 31 -11.793 2.129 -3.191 1.00 0.00 O ATOM 454 CB SER A 31 -11.788 5.413 -3.297 1.00 0.00 C ATOM 455 OG SER A 31 -10.685 6.119 -3.851 1.00 0.00 O ATOM 0 H SER A 31 -9.329 5.202 -2.482 1.00 0.00 H new ATOM 0 HA SER A 31 -11.996 4.068 -1.591 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.390 4.973 -4.092 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.435 6.098 -2.749 1.00 0.00 H new ATOM 0 HG SER A 31 -11.014 6.820 -4.451 1.00 0.00 H new ATOM 461 N GLY A 32 -9.841 2.954 -3.773 1.00 0.00 N ATOM 462 CA GLY A 32 -9.503 1.732 -4.556 1.00 0.00 C ATOM 463 C GLY A 32 -8.459 0.909 -3.801 1.00 0.00 C ATOM 464 O GLY A 32 -7.288 0.928 -4.123 1.00 0.00 O ATOM 0 H GLY A 32 -9.126 3.681 -3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.400 1.135 -4.722 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.120 2.012 -5.537 1.00 0.00 H new ATOM 468 N GLY A 33 -8.874 0.183 -2.799 1.00 0.00 N ATOM 469 CA GLY A 33 -7.903 -0.643 -2.026 1.00 0.00 C ATOM 470 C GLY A 33 -8.017 -2.104 -2.464 1.00 0.00 C ATOM 471 O GLY A 33 -9.054 -2.723 -2.329 1.00 0.00 O ATOM 0 H GLY A 33 -9.842 0.126 -2.482 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.888 -0.281 -2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.103 -0.555 -0.958 1.00 0.00 H new ATOM 475 N HIS A 34 -6.960 -2.660 -2.988 1.00 0.00 N ATOM 476 CA HIS A 34 -7.010 -4.082 -3.435 1.00 0.00 C ATOM 477 C HIS A 34 -5.619 -4.715 -3.344 1.00 0.00 C ATOM 478 O HIS A 34 -4.636 -4.046 -3.092 1.00 0.00 O ATOM 479 CB HIS A 34 -7.477 -4.024 -4.890 1.00 0.00 C ATOM 480 CG HIS A 34 -6.413 -3.376 -5.734 1.00 0.00 C ATOM 481 ND1 HIS A 34 -5.090 -3.683 -5.938 1.00 0.00 N flip ATOM 482 CD2 HIS A 34 -6.664 -2.249 -6.501 1.00 0.00 C flip ATOM 483 CE1 HIS A 34 -4.527 -2.763 -6.817 1.00 0.00 C flip ATOM 484 NE2 HIS A 34 -5.518 -1.921 -7.126 1.00 0.00 N flip ATOM 0 H HIS A 34 -6.064 -2.192 -3.126 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.675 -4.685 -2.817 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.685 -5.029 -5.257 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.407 -3.460 -4.962 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.607 -1.729 -6.582 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.508 -2.735 -7.173 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.418 -1.127 -7.758 1.00 0.00 H new ATOM 492 N CYS A 35 -5.530 -6.000 -3.546 1.00 0.00 N ATOM 493 CA CYS A 35 -4.204 -6.677 -3.472 1.00 0.00 C ATOM 494 C CYS A 35 -3.667 -6.943 -4.882 1.00 0.00 C ATOM 495 O CYS A 35 -4.375 -7.424 -5.744 1.00 0.00 O ATOM 496 CB CYS A 35 -4.471 -7.993 -2.742 1.00 0.00 C ATOM 497 SG CYS A 35 -3.012 -9.056 -2.868 1.00 0.00 S ATOM 0 H CYS A 35 -6.318 -6.611 -3.759 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.458 -6.071 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.705 -7.800 -1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.337 -8.493 -3.175 1.00 0.00 H new ATOM 502 N TYR A 36 -2.423 -6.632 -5.123 1.00 0.00 N ATOM 503 CA TYR A 36 -1.847 -6.865 -6.478 1.00 0.00 C ATOM 504 C TYR A 36 -0.318 -6.948 -6.401 1.00 0.00 C ATOM 505 O TYR A 36 0.308 -6.311 -5.578 1.00 0.00 O ATOM 506 CB TYR A 36 -2.277 -5.652 -7.304 1.00 0.00 C ATOM 507 CG TYR A 36 -2.267 -6.008 -8.771 1.00 0.00 C ATOM 508 CD1 TYR A 36 -1.054 -6.089 -9.465 1.00 0.00 C ATOM 509 CD2 TYR A 36 -3.473 -6.256 -9.438 1.00 0.00 C ATOM 510 CE1 TYR A 36 -1.047 -6.417 -10.826 1.00 0.00 C ATOM 511 CE2 TYR A 36 -3.465 -6.584 -10.799 1.00 0.00 C ATOM 512 CZ TYR A 36 -2.252 -6.665 -11.492 1.00 0.00 C ATOM 513 OH TYR A 36 -2.245 -6.989 -12.834 1.00 0.00 O ATOM 0 H TYR A 36 -1.781 -6.227 -4.441 1.00 0.00 H new ATOM 0 HA TYR A 36 -2.192 -7.802 -6.916 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.275 -5.331 -7.004 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.603 -4.816 -7.118 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.124 -5.898 -8.951 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.409 -6.194 -8.903 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.111 -6.479 -11.362 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.395 -6.775 -11.314 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.165 -7.131 -13.141 1.00 0.00 H new ATOM 523 N ALA A 37 0.284 -7.728 -7.257 1.00 0.00 N ATOM 524 CA ALA A 37 1.771 -7.854 -7.243 1.00 0.00 C ATOM 525 C ALA A 37 2.263 -8.304 -5.864 1.00 0.00 C ATOM 526 O ALA A 37 3.332 -7.930 -5.424 1.00 0.00 O ATOM 527 CB ALA A 37 2.292 -6.454 -7.568 1.00 0.00 C ATOM 0 H ALA A 37 -0.190 -8.285 -7.968 1.00 0.00 H new ATOM 0 HA ALA A 37 2.123 -8.598 -7.957 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.382 -6.464 -7.576 1.00 0.00 H new ATOM 0 HB2 ALA A 37 1.924 -6.147 -8.547 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.942 -5.751 -6.812 1.00 0.00 H new ATOM 533 N MET A 38 1.498 -9.112 -5.182 1.00 0.00 N ATOM 534 CA MET A 38 1.931 -9.593 -3.836 1.00 0.00 C ATOM 535 C MET A 38 2.013 -8.425 -2.847 1.00 0.00 C ATOM 536 O MET A 38 2.585 -8.545 -1.781 1.00 0.00 O ATOM 537 CB MET A 38 3.319 -10.198 -4.062 1.00 0.00 C ATOM 538 CG MET A 38 3.276 -11.701 -3.784 1.00 0.00 C ATOM 539 SD MET A 38 2.980 -12.591 -5.332 1.00 0.00 S ATOM 540 CE MET A 38 1.446 -13.409 -4.832 1.00 0.00 C ATOM 0 H MET A 38 0.593 -9.460 -5.497 1.00 0.00 H new ATOM 0 HA MET A 38 1.230 -10.313 -3.414 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.643 -10.017 -5.087 1.00 0.00 H new ATOM 0 HB3 MET A 38 4.047 -9.718 -3.408 1.00 0.00 H new ATOM 0 HG2 MET A 38 4.216 -12.027 -3.339 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.488 -11.927 -3.066 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.078 -14.024 -5.653 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.636 -14.039 -3.963 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.699 -12.657 -4.578 1.00 0.00 H new ATOM 550 N SER A 39 1.449 -7.298 -3.187 1.00 0.00 N ATOM 551 CA SER A 39 1.502 -6.130 -2.259 1.00 0.00 C ATOM 552 C SER A 39 0.168 -5.381 -2.268 1.00 0.00 C ATOM 553 O SER A 39 -0.586 -5.447 -3.219 1.00 0.00 O ATOM 554 CB SER A 39 2.616 -5.240 -2.805 1.00 0.00 C ATOM 555 OG SER A 39 3.839 -5.962 -2.799 1.00 0.00 O ATOM 0 H SER A 39 0.955 -7.135 -4.064 1.00 0.00 H new ATOM 0 HA SER A 39 1.688 -6.433 -1.229 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.376 -4.917 -3.818 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.709 -4.340 -2.197 1.00 0.00 H new ATOM 0 HG SER A 39 4.567 -5.369 -2.519 1.00 0.00 H new ATOM 561 N CYS A 40 -0.129 -4.669 -1.216 1.00 0.00 N ATOM 562 CA CYS A 40 -1.415 -3.917 -1.165 1.00 0.00 C ATOM 563 C CYS A 40 -1.305 -2.623 -1.974 1.00 0.00 C ATOM 564 O CYS A 40 -0.227 -2.129 -2.234 1.00 0.00 O ATOM 565 CB CYS A 40 -1.638 -3.605 0.314 1.00 0.00 C ATOM 566 SG CYS A 40 -3.387 -3.238 0.593 1.00 0.00 S ATOM 0 H CYS A 40 0.462 -4.575 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.241 -4.488 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.331 -4.453 0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.024 -2.756 0.615 1.00 0.00 H new ATOM 571 N TYR A 41 -2.417 -2.071 -2.371 1.00 0.00 N ATOM 572 CA TYR A 41 -2.387 -0.808 -3.160 1.00 0.00 C ATOM 573 C TYR A 41 -3.694 -0.041 -2.956 1.00 0.00 C ATOM 574 O TYR A 41 -4.770 -0.564 -3.167 1.00 0.00 O ATOM 575 CB TYR A 41 -2.242 -1.253 -4.615 1.00 0.00 C ATOM 576 CG TYR A 41 -2.131 -0.038 -5.502 1.00 0.00 C ATOM 577 CD1 TYR A 41 -0.879 0.541 -5.742 1.00 0.00 C ATOM 578 CD2 TYR A 41 -3.280 0.511 -6.084 1.00 0.00 C ATOM 579 CE1 TYR A 41 -0.775 1.669 -6.564 1.00 0.00 C ATOM 580 CE2 TYR A 41 -3.176 1.640 -6.906 1.00 0.00 C ATOM 581 CZ TYR A 41 -1.924 2.219 -7.147 1.00 0.00 C ATOM 582 OH TYR A 41 -1.822 3.332 -7.956 1.00 0.00 O ATOM 0 H TYR A 41 -3.349 -2.441 -2.182 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.576 -0.145 -2.860 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.359 -1.881 -4.728 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.101 -1.855 -4.910 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.007 0.117 -5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.246 0.064 -5.899 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.191 2.115 -6.749 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.062 2.064 -7.354 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.534 3.314 -8.629 1.00 0.00 H new ATOM 592 N CYS A 42 -3.611 1.192 -2.542 1.00 0.00 N ATOM 593 CA CYS A 42 -4.853 1.982 -2.318 1.00 0.00 C ATOM 594 C CYS A 42 -4.943 3.133 -3.324 1.00 0.00 C ATOM 595 O CYS A 42 -3.947 3.711 -3.714 1.00 0.00 O ATOM 596 CB CYS A 42 -4.721 2.524 -0.895 1.00 0.00 C ATOM 597 SG CYS A 42 -4.293 1.174 0.234 1.00 0.00 S ATOM 0 H CYS A 42 -2.740 1.686 -2.349 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.753 1.381 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.954 3.298 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.657 2.988 -0.584 1.00 0.00 H new ATOM 602 N GLU A 43 -6.132 3.471 -3.743 1.00 0.00 N ATOM 603 CA GLU A 43 -6.294 4.586 -4.719 1.00 0.00 C ATOM 604 C GLU A 43 -7.030 5.755 -4.058 1.00 0.00 C ATOM 605 O GLU A 43 -8.148 5.619 -3.603 1.00 0.00 O ATOM 606 CB GLU A 43 -7.125 4.000 -5.860 1.00 0.00 C ATOM 607 CG GLU A 43 -7.326 5.062 -6.942 1.00 0.00 C ATOM 608 CD GLU A 43 -8.540 4.697 -7.797 1.00 0.00 C ATOM 609 OE1 GLU A 43 -9.064 3.610 -7.614 1.00 0.00 O ATOM 610 OE2 GLU A 43 -8.926 5.510 -8.620 1.00 0.00 O ATOM 0 H GLU A 43 -7.000 3.022 -3.451 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.338 4.970 -5.074 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.623 3.129 -6.280 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.090 3.661 -5.484 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.472 6.040 -6.484 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.436 5.132 -7.567 1.00 0.00 H new ATOM 617 N GLY A 44 -6.407 6.900 -3.997 1.00 0.00 N ATOM 618 CA GLY A 44 -7.063 8.076 -3.358 1.00 0.00 C ATOM 619 C GLY A 44 -6.339 8.409 -2.050 1.00 0.00 C ATOM 620 O GLY A 44 -6.755 9.268 -1.298 1.00 0.00 O ATOM 0 H GLY A 44 -5.470 7.072 -4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.035 8.933 -4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.113 7.859 -3.161 1.00 0.00 H new ATOM 624 N LEU A 45 -5.255 7.734 -1.776 1.00 0.00 N ATOM 625 CA LEU A 45 -4.496 8.004 -0.521 1.00 0.00 C ATOM 626 C LEU A 45 -4.266 9.508 -0.353 1.00 0.00 C ATOM 627 O LEU A 45 -4.477 10.275 -1.272 1.00 0.00 O ATOM 628 CB LEU A 45 -3.166 7.273 -0.709 1.00 0.00 C ATOM 629 CG LEU A 45 -3.379 5.772 -0.507 1.00 0.00 C ATOM 630 CD1 LEU A 45 -2.125 5.014 -0.948 1.00 0.00 C ATOM 631 CD2 LEU A 45 -3.649 5.489 0.973 1.00 0.00 C ATOM 0 H LEU A 45 -4.861 7.004 -2.370 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.028 7.667 0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.771 7.465 -1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.429 7.646 0.003 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.231 5.444 -1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.277 3.944 -0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.931 5.214 -2.002 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.273 5.343 -0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.801 4.419 1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.797 5.818 1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.542 6.028 1.290 1.00 0.00 H new ATOM 643 N PRO A 46 -3.840 9.879 0.823 1.00 0.00 N ATOM 644 CA PRO A 46 -3.575 11.308 1.121 1.00 0.00 C ATOM 645 C PRO A 46 -2.332 11.793 0.369 1.00 0.00 C ATOM 646 O PRO A 46 -1.478 11.015 -0.008 1.00 0.00 O ATOM 647 CB PRO A 46 -3.355 11.325 2.632 1.00 0.00 C ATOM 648 CG PRO A 46 -2.917 9.937 2.975 1.00 0.00 C ATOM 649 CD PRO A 46 -3.563 9.013 1.975 1.00 0.00 C ATOM 0 HA PRO A 46 -4.384 11.970 0.811 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.599 12.058 2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.270 11.592 3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.831 9.853 2.932 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -3.217 9.677 3.990 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.901 8.190 1.706 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.477 8.571 2.372 1.00 0.00 H new ATOM 657 N GLU A 47 -2.232 13.073 0.138 1.00 0.00 N ATOM 658 CA GLU A 47 -1.055 13.615 -0.601 1.00 0.00 C ATOM 659 C GLU A 47 0.253 13.245 0.106 1.00 0.00 C ATOM 660 O GLU A 47 1.250 12.965 -0.528 1.00 0.00 O ATOM 661 CB GLU A 47 -1.256 15.130 -0.594 1.00 0.00 C ATOM 662 CG GLU A 47 -0.061 15.805 -1.267 1.00 0.00 C ATOM 663 CD GLU A 47 0.447 16.946 -0.383 1.00 0.00 C ATOM 664 OE1 GLU A 47 0.882 16.663 0.721 1.00 0.00 O ATOM 665 OE2 GLU A 47 0.393 18.081 -0.825 1.00 0.00 O ATOM 0 H GLU A 47 -2.917 13.770 0.430 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.985 13.209 -1.610 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.176 15.388 -1.118 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.361 15.489 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.734 15.078 -1.433 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.351 16.190 -2.245 1.00 0.00 H new ATOM 672 N ASN A 48 0.264 13.249 1.410 1.00 0.00 N ATOM 673 CA ASN A 48 1.519 12.904 2.138 1.00 0.00 C ATOM 674 C ASN A 48 1.450 11.474 2.681 1.00 0.00 C ATOM 675 O ASN A 48 2.115 11.132 3.638 1.00 0.00 O ATOM 676 CB ASN A 48 1.605 13.920 3.282 1.00 0.00 C ATOM 677 CG ASN A 48 0.678 13.498 4.426 1.00 0.00 C ATOM 678 OD1 ASN A 48 -0.513 13.351 4.235 1.00 0.00 O ATOM 679 ND2 ASN A 48 1.179 13.296 5.614 1.00 0.00 N ATOM 0 H ASN A 48 -0.536 13.475 2.001 1.00 0.00 H new ATOM 0 HA ASN A 48 2.395 12.946 1.491 1.00 0.00 H new ATOM 0 HB2 ASN A 48 2.632 13.990 3.641 1.00 0.00 H new ATOM 0 HB3 ASN A 48 1.325 14.910 2.922 1.00 0.00 H new ATOM 0 HD21 ASN A 48 0.571 13.015 6.383 1.00 0.00 H new ATOM 0 HD22 ASN A 48 2.179 13.420 5.774 1.00 0.00 H new ATOM 686 N ALA A 49 0.653 10.634 2.078 1.00 0.00 N ATOM 687 CA ALA A 49 0.550 9.230 2.566 1.00 0.00 C ATOM 688 C ALA A 49 1.919 8.552 2.518 1.00 0.00 C ATOM 689 O ALA A 49 2.794 8.944 1.773 1.00 0.00 O ATOM 690 CB ALA A 49 -0.416 8.542 1.603 1.00 0.00 C ATOM 0 H ALA A 49 0.071 10.859 1.271 1.00 0.00 H new ATOM 0 HA ALA A 49 0.203 9.180 3.598 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.544 7.500 1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.381 9.048 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.014 8.586 0.591 1.00 0.00 H new ATOM 696 N LYS A 50 2.106 7.532 3.305 1.00 0.00 N ATOM 697 CA LYS A 50 3.413 6.822 3.303 1.00 0.00 C ATOM 698 C LYS A 50 3.318 5.570 2.426 1.00 0.00 C ATOM 699 O LYS A 50 2.892 4.523 2.869 1.00 0.00 O ATOM 700 CB LYS A 50 3.663 6.446 4.765 1.00 0.00 C ATOM 701 CG LYS A 50 5.092 5.922 4.922 1.00 0.00 C ATOM 702 CD LYS A 50 6.007 7.063 5.373 1.00 0.00 C ATOM 703 CE LYS A 50 7.456 6.728 5.014 1.00 0.00 C ATOM 704 NZ LYS A 50 8.057 8.023 4.588 1.00 0.00 N ATOM 0 H LYS A 50 1.410 7.159 3.950 1.00 0.00 H new ATOM 0 HA LYS A 50 4.223 7.432 2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.511 7.315 5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.949 5.686 5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.116 5.112 5.652 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.446 5.510 3.977 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.708 7.995 4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.913 7.215 6.448 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.987 6.308 5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.504 5.989 4.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.052 7.874 4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.535 8.395 3.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.004 8.705 5.371 1.00 0.00 H new ATOM 718 N VAL A 51 3.701 5.673 1.183 1.00 0.00 N ATOM 719 CA VAL A 51 3.623 4.489 0.280 1.00 0.00 C ATOM 720 C VAL A 51 4.966 4.259 -0.415 1.00 0.00 C ATOM 721 O VAL A 51 5.852 5.089 -0.369 1.00 0.00 O ATOM 722 CB VAL A 51 2.550 4.844 -0.750 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.185 4.929 -0.067 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.888 6.194 -1.387 1.00 0.00 C ATOM 0 H VAL A 51 4.064 6.524 0.754 1.00 0.00 H new ATOM 0 HA VAL A 51 3.385 3.576 0.825 1.00 0.00 H new ATOM 0 HB VAL A 51 2.518 4.073 -1.520 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.424 5.182 -0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.945 3.968 0.387 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.212 5.698 0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.125 6.451 -2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.921 6.963 -0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.859 6.132 -1.878 1.00 0.00 H new ATOM 734 N SER A 52 5.118 3.140 -1.067 1.00 0.00 N ATOM 735 CA SER A 52 6.398 2.858 -1.775 1.00 0.00 C ATOM 736 C SER A 52 6.402 3.561 -3.134 1.00 0.00 C ATOM 737 O SER A 52 5.364 3.857 -3.692 1.00 0.00 O ATOM 738 CB SER A 52 6.427 1.342 -1.955 1.00 0.00 C ATOM 739 OG SER A 52 7.765 0.921 -2.186 1.00 0.00 O ATOM 0 H SER A 52 4.411 2.408 -1.140 1.00 0.00 H new ATOM 0 HA SER A 52 7.268 3.215 -1.224 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.027 0.851 -1.067 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.793 1.052 -2.793 1.00 0.00 H new ATOM 0 HG SER A 52 7.934 0.086 -1.701 1.00 0.00 H new