USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=32 USER MOD reduce.3.24.130724 removed 574 hydrogens (19 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 NoAdj-H: B 4 M3L H2 : B 4 M3L N : B 3 THR C :(H bumps) USER MOD NoAdj-H: B 4 M3L H : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: A 29 CYS SG : rot -154:sc= -53.5! USER MOD Set 1.2: A 31 ASN : amide:sc= -8.57! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 1.3: A 33 TYR OH : rot 65:sc= -5.32! USER MOD Set 1.4: A 53 CYS SG : rot 140:sc= -52.8! USER MOD Set 1.5: A 56 CYS SG : rot -176:sc= -43.3! USER MOD Set 2.1: A 15 THR OG1 : rot 137:sc= -2.65! USER MOD Set 2.2: A 34 HIS : no HD1:sc= -16.5! C(o=-19!,f=-24!) USER MOD Set 3.1: A 11 CYS SG : rot 178:sc= -42.5! USER MOD Set 3.2: A 13 CYS SG : rot -136:sc= -39.8! USER MOD Set 3.3: A 37 CYS SG : rot -129:sc= -39.4! USER MOD Set 4.1: A 8 LYS NZ :NH3+ -169:sc= 0.627! (180deg=0.00917) USER MOD Set 4.2: A 10 TYR OH : rot -30:sc= 0.423 USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.136 (180deg=0) USER MOD Single : A 5 SER OG : rot 93:sc= 0.751 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= -0.0294 (180deg=-0.397) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.123 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -125:sc= -2.54! (180deg=-2.82!) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.802 USER MOD Single : A 30 GLN : amide:sc= -7.33! C(o=-7.3!,f=-10!) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.205 F(o=-3!,f=-0.2) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -41:sc= -1.81! USER MOD Single : A 55 GLN :FLIP amide:sc= -2.33! C(o=-3.9!,f=-2.3!) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 58 SER OG : rot 96:sc= 0.0928 USER MOD Single : A 59 THR OG1 : rot -90:sc= -0.201 USER MOD Single : B 1 ALA N :NH3+ 178:sc= -5.09! (180deg=-5.42!) USER MOD Single : B 3 THR OG1 : rot 128:sc= -1.71 USER MOD Single : B 5 GLN :FLIP amide:sc= -1.33 F(o=-4.6!,f=-1.3) USER MOD Single : B 6 THR OG1 : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ 161:sc=-0.00516 (180deg=-0.306) USER MOD Single : B 10 SER OG : rot 180:sc= 0 USER MOD Single : B 11 THR OG1 : rot 180:sc= -0.399 USER MOD Single : B 14 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.0273) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.189 19.085 -9.923 1.00 0.00 N ATOM 2 CA GLY A 1 12.265 17.874 -10.790 1.00 0.00 C ATOM 3 C GLY A 1 11.627 18.175 -12.142 1.00 0.00 C ATOM 4 O GLY A 1 11.320 19.326 -12.454 1.00 0.00 O ATOM 0 H1 GLY A 1 13.142 19.333 -9.589 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.796 19.878 -10.468 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.576 18.889 -9.106 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.304 17.575 -10.925 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.753 17.039 -10.312 1.00 0.00 H new ATOM 9 N PRO A 2 11.424 17.163 -12.942 1.00 0.00 N ATOM 10 CA PRO A 2 10.808 17.314 -14.293 1.00 0.00 C ATOM 11 C PRO A 2 9.470 18.046 -14.235 1.00 0.00 C ATOM 12 O PRO A 2 8.725 17.922 -13.262 1.00 0.00 O ATOM 13 CB PRO A 2 10.623 15.869 -14.777 1.00 0.00 C ATOM 14 CG PRO A 2 11.599 15.056 -13.989 1.00 0.00 C ATOM 15 CD PRO A 2 11.763 15.764 -12.644 1.00 0.00 C ATOM 0 HA PRO A 2 11.429 17.912 -14.960 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.602 15.527 -14.610 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.816 15.786 -15.847 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.234 14.038 -13.850 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.554 14.984 -14.509 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.100 15.344 -11.887 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.780 15.671 -12.264 1.00 0.00 H new ATOM 23 N LEU A 3 9.171 18.810 -15.281 1.00 0.00 N ATOM 24 CA LEU A 3 7.920 19.560 -15.336 1.00 0.00 C ATOM 25 C LEU A 3 6.793 18.671 -15.857 1.00 0.00 C ATOM 26 O LEU A 3 6.956 17.962 -16.851 1.00 0.00 O ATOM 27 CB LEU A 3 8.076 20.786 -16.248 1.00 0.00 C ATOM 28 CG LEU A 3 9.117 20.498 -17.340 1.00 0.00 C ATOM 29 CD1 LEU A 3 8.788 21.314 -18.593 1.00 0.00 C ATOM 30 CD2 LEU A 3 10.514 20.885 -16.839 1.00 0.00 C ATOM 0 H LEU A 3 9.772 18.926 -16.097 1.00 0.00 H new ATOM 0 HA LEU A 3 7.672 19.894 -14.329 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.118 21.035 -16.704 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.383 21.651 -15.660 1.00 0.00 H new ATOM 0 HG LEU A 3 9.097 19.435 -17.580 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.528 21.108 -19.366 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.798 21.040 -18.956 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.804 22.376 -18.350 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.249 20.679 -17.617 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.532 21.947 -16.595 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.755 20.304 -15.949 1.00 0.00 H new ATOM 42 N GLY A 4 5.651 18.714 -15.178 1.00 50.00 N ATOM 43 CA GLY A 4 4.503 17.908 -15.579 1.00 50.00 C ATOM 44 C GLY A 4 3.693 18.613 -16.661 1.00 50.00 C ATOM 45 O GLY A 4 4.060 19.694 -17.121 1.00 50.00 O ATOM 0 H GLY A 4 5.496 19.294 -14.353 1.00 50.00 H new ATOM 0 HA2 GLY A 4 4.844 16.940 -15.947 1.00 50.00 H new ATOM 0 HA3 GLY A 4 3.870 17.714 -14.713 1.00 50.00 H new ATOM 49 N SER A 5 2.588 17.993 -17.065 1.00 50.00 N ATOM 50 CA SER A 5 1.727 18.565 -18.095 1.00 50.00 C ATOM 51 C SER A 5 0.258 18.393 -17.719 1.00 50.00 C ATOM 52 O SER A 5 -0.086 17.544 -16.897 1.00 50.00 O ATOM 53 CB SER A 5 1.996 17.886 -19.437 1.00 50.00 C ATOM 54 OG SER A 5 1.573 16.530 -19.370 1.00 50.00 O ATOM 0 H SER A 5 2.269 17.097 -16.696 1.00 50.00 H new ATOM 0 HA SER A 5 1.947 19.629 -18.178 1.00 50.00 H new ATOM 0 HB2 SER A 5 1.464 18.406 -20.234 1.00 50.00 H new ATOM 0 HB3 SER A 5 3.058 17.936 -19.677 1.00 50.00 H new ATOM 0 HG SER A 5 0.649 16.459 -19.690 1.00 50.00 H new ATOM 60 N ASP A 6 -0.601 19.204 -18.325 1.00 50.00 N ATOM 61 CA ASP A 6 -2.030 19.134 -18.045 1.00 50.00 C ATOM 62 C ASP A 6 -2.560 17.725 -18.296 1.00 50.00 C ATOM 63 O ASP A 6 -3.428 17.241 -17.569 1.00 50.00 O ATOM 64 CB ASP A 6 -2.786 20.129 -18.930 1.00 50.00 C ATOM 65 CG ASP A 6 -4.245 20.209 -18.494 1.00 50.00 C ATOM 66 OD1 ASP A 6 -5.060 19.530 -19.096 1.00 50.00 O ATOM 67 OD2 ASP A 6 -4.526 20.950 -17.567 1.00 50.00 O ATOM 0 H ASP A 6 -0.336 19.913 -19.009 1.00 50.00 H new ATOM 0 HA ASP A 6 -2.186 19.387 -16.996 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -2.323 21.113 -18.862 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -2.726 19.819 -19.973 1.00 50.00 H new ATOM 73 N THR A 7 -2.031 17.072 -19.329 1.00 50.00 N ATOM 74 CA THR A 7 -2.457 15.716 -19.671 1.00 50.00 C ATOM 75 C THR A 7 -1.270 14.758 -19.656 1.00 50.00 C ATOM 76 O THR A 7 -0.177 15.102 -20.104 1.00 50.00 O ATOM 77 CB THR A 7 -3.103 15.707 -21.058 1.00 50.00 C ATOM 78 OG1 THR A 7 -4.166 16.650 -21.090 1.00 50.00 O ATOM 79 CG2 THR A 7 -3.646 14.311 -21.364 1.00 50.00 C ATOM 0 H THR A 7 -1.311 17.457 -19.941 1.00 50.00 H new ATOM 0 HA THR A 7 -3.183 15.387 -18.928 1.00 50.00 H new ATOM 0 HB THR A 7 -2.357 15.974 -21.807 1.00 50.00 H new ATOM 0 HG1 THR A 7 -4.580 16.647 -21.978 1.00 50.00 H new ATOM 0 HG21 THR A 7 -4.105 14.308 -22.352 1.00 50.00 H new ATOM 0 HG22 THR A 7 -2.829 13.590 -21.341 1.00 50.00 H new ATOM 0 HG23 THR A 7 -4.391 14.039 -20.617 1.00 50.00 H new ATOM 87 N LYS A 8 -1.495 13.554 -19.137 1.00 25.00 N ATOM 88 CA LYS A 8 -0.441 12.543 -19.065 1.00 25.00 C ATOM 89 C LYS A 8 -0.950 11.188 -19.520 1.00 25.00 C ATOM 90 O LYS A 8 -2.083 11.060 -19.983 1.00 25.00 O ATOM 91 CB LYS A 8 0.107 12.421 -17.649 1.00 50.00 C ATOM 92 CG LYS A 8 -1.040 12.414 -16.626 1.00 50.00 C ATOM 93 CD LYS A 8 -1.726 11.032 -16.595 1.00 50.00 C ATOM 94 CE LYS A 8 -2.943 11.005 -17.538 1.00 50.00 C ATOM 95 NZ LYS A 8 -4.195 10.998 -16.733 1.00 50.00 N ATOM 0 H LYS A 8 -2.394 13.254 -18.761 1.00 25.00 H new ATOM 0 HA LYS A 8 0.359 12.866 -19.731 1.00 25.00 H new ATOM 0 HB2 LYS A 8 0.690 11.505 -17.556 1.00 50.00 H new ATOM 0 HB3 LYS A 8 0.782 13.251 -17.441 1.00 50.00 H new ATOM 0 HG2 LYS A 8 -0.654 12.658 -15.636 1.00 50.00 H new ATOM 0 HG3 LYS A 8 -1.769 13.183 -16.882 1.00 50.00 H new ATOM 0 HD2 LYS A 8 -1.014 10.261 -16.890 1.00 50.00 H new ATOM 0 HD3 LYS A 8 -2.043 10.801 -15.578 1.00 50.00 H new ATOM 0 HE2 LYS A 8 -2.926 11.874 -18.196 1.00 50.00 H new ATOM 0 HE3 LYS A 8 -2.903 10.122 -18.175 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 -5.005 10.793 -17.352 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 -4.129 10.268 -15.996 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 -4.327 11.929 -16.288 1.00 50.00 H new ATOM 108 N LEU A 9 -0.088 10.181 -19.423 1.00 16.66 N ATOM 109 CA LEU A 9 -0.452 8.838 -19.854 1.00 16.66 C ATOM 110 C LEU A 9 0.177 7.780 -18.954 1.00 16.66 C ATOM 111 O LEU A 9 1.040 8.083 -18.131 1.00 16.66 O ATOM 112 CB LEU A 9 -0.001 8.643 -21.291 1.00 25.00 C ATOM 113 CG LEU A 9 -0.467 9.844 -22.127 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.396 9.970 -23.364 1.00 50.00 C ATOM 115 CD2 LEU A 9 -1.931 9.653 -22.537 1.00 50.00 C ATOM 0 H LEU A 9 0.859 10.268 -19.053 1.00 16.66 H new ATOM 0 HA LEU A 9 -1.534 8.726 -19.786 1.00 16.66 H new ATOM 0 HB2 LEU A 9 1.084 8.551 -21.336 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.416 7.719 -21.694 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.377 10.752 -21.531 1.00 25.00 H new ATOM 0 HD11 LEU A 9 0.063 10.823 -23.955 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.435 10.117 -23.069 1.00 50.00 H new ATOM 0 HD13 LEU A 9 0.313 9.061 -23.960 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.257 10.507 -23.130 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.027 8.743 -23.129 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.551 9.573 -21.644 1.00 50.00 H new ATOM 127 N TYR A 10 -0.285 6.539 -19.102 1.00 25.00 N ATOM 128 CA TYR A 10 0.211 5.437 -18.285 1.00 25.00 C ATOM 129 C TYR A 10 0.824 4.335 -19.149 1.00 25.00 C ATOM 130 O TYR A 10 2.006 4.376 -19.490 1.00 25.00 O ATOM 131 CB TYR A 10 -0.971 4.884 -17.496 1.00 25.00 C ATOM 132 CG TYR A 10 -1.718 6.041 -16.878 1.00 25.00 C ATOM 133 CD1 TYR A 10 -1.059 6.936 -16.026 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.070 6.221 -17.155 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.748 8.002 -15.457 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.754 7.291 -16.587 1.00 25.00 C ATOM 137 CZ TYR A 10 -3.098 8.184 -15.739 1.00 25.00 C ATOM 138 OH TYR A 10 -3.787 9.238 -15.177 1.00 25.00 O ATOM 0 H TYR A 10 -1.000 6.274 -19.779 1.00 25.00 H new ATOM 0 HA TYR A 10 0.994 5.797 -17.618 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.630 4.314 -18.151 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.623 4.201 -16.721 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -0.010 6.798 -15.810 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.586 5.533 -17.808 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.236 8.687 -14.798 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.802 7.432 -16.804 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.397 9.456 -14.305 1.00 25.00 H new ATOM 148 N CYS A 11 0.007 3.342 -19.469 1.00 16.66 N ATOM 149 CA CYS A 11 0.427 2.202 -20.254 1.00 16.66 C ATOM 150 C CYS A 11 1.424 2.576 -21.323 1.00 16.66 C ATOM 151 O CYS A 11 1.277 3.573 -22.030 1.00 16.66 O ATOM 152 CB CYS A 11 -0.807 1.560 -20.919 1.00 16.66 C ATOM 153 SG CYS A 11 -0.304 0.320 -22.179 1.00 16.66 S ATOM 0 H CYS A 11 -0.973 3.309 -19.187 1.00 16.66 H new ATOM 0 HA CYS A 11 0.914 1.500 -19.577 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.426 1.082 -20.160 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.416 2.333 -21.387 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.363 -0.238 -22.685 1.00 16.66 H new ATOM 158 N ILE A 12 2.424 1.721 -21.443 1.00 16.66 N ATOM 159 CA ILE A 12 3.461 1.875 -22.438 1.00 16.66 C ATOM 160 C ILE A 12 2.781 2.053 -23.788 1.00 16.66 C ATOM 161 O ILE A 12 3.409 2.328 -24.810 1.00 16.66 O ATOM 162 CB ILE A 12 4.325 0.607 -22.398 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.550 -0.562 -23.030 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.620 0.266 -20.928 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.398 -1.843 -23.016 1.00 50.00 C ATOM 0 H ILE A 12 2.537 0.899 -20.850 1.00 16.66 H new ATOM 0 HA ILE A 12 4.099 2.740 -22.255 1.00 16.66 H new ATOM 0 HB ILE A 12 5.252 0.772 -22.948 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.622 -0.728 -22.483 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.276 -0.312 -24.055 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.234 -0.633 -20.879 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.153 1.095 -20.462 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.682 0.095 -20.399 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.833 -2.659 -23.467 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.314 -1.679 -23.583 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.650 -2.102 -21.987 1.00 50.00 H new ATOM 177 N CYS A 13 1.467 1.873 -23.739 1.00 16.66 N ATOM 178 CA CYS A 13 0.597 1.977 -24.893 1.00 16.66 C ATOM 179 C CYS A 13 0.138 3.429 -25.102 1.00 16.66 C ATOM 180 O CYS A 13 -0.274 3.797 -26.201 1.00 16.66 O ATOM 181 CB CYS A 13 -0.608 1.057 -24.652 1.00 16.66 C ATOM 182 SG CYS A 13 -0.337 0.124 -23.091 1.00 16.66 S ATOM 0 H CYS A 13 0.971 1.646 -22.877 1.00 16.66 H new ATOM 0 HA CYS A 13 1.130 1.675 -25.795 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.524 1.644 -24.587 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.730 0.368 -25.488 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.660 -1.123 -23.269 1.00 16.66 H new ATOM 187 N LYS A 14 0.228 4.242 -24.041 1.00 16.66 N ATOM 188 CA LYS A 14 -0.158 5.662 -24.101 1.00 16.66 C ATOM 189 C LYS A 14 -1.677 5.862 -24.067 1.00 16.66 C ATOM 190 O LYS A 14 -2.300 6.094 -25.103 1.00 16.66 O ATOM 191 CB LYS A 14 0.411 6.321 -25.364 1.00 25.00 C ATOM 192 CG LYS A 14 1.939 6.238 -25.341 1.00 25.00 C ATOM 193 CD LYS A 14 2.508 7.003 -26.538 1.00 25.00 C ATOM 194 CE LYS A 14 4.025 6.817 -26.588 1.00 25.00 C ATOM 195 NZ LYS A 14 4.340 5.407 -26.958 1.00 25.00 N ATOM 0 H LYS A 14 0.566 3.941 -23.127 1.00 16.66 H new ATOM 0 HA LYS A 14 0.261 6.134 -23.212 1.00 16.66 H new ATOM 0 HB2 LYS A 14 0.023 5.823 -26.253 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.094 7.362 -25.418 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.323 6.658 -24.411 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.258 5.196 -25.376 1.00 25.00 H new ATOM 0 HD2 LYS A 14 2.056 6.642 -27.462 1.00 25.00 H new ATOM 0 HD3 LYS A 14 2.263 8.062 -26.456 1.00 25.00 H new ATOM 0 HE2 LYS A 14 4.462 7.502 -27.315 1.00 25.00 H new ATOM 0 HE3 LYS A 14 4.464 7.057 -25.620 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.308 5.355 -27.336 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 4.264 4.802 -26.116 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 3.668 5.079 -27.681 1.00 25.00 H new ATOM 208 N THR A 15 -2.272 5.785 -22.871 1.00 25.00 N ATOM 209 CA THR A 15 -3.721 5.977 -22.734 1.00 25.00 C ATOM 210 C THR A 15 -4.078 6.610 -21.383 1.00 25.00 C ATOM 211 O THR A 15 -3.400 6.380 -20.381 1.00 25.00 O ATOM 212 CB THR A 15 -4.431 4.627 -22.859 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.858 3.715 -21.938 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.272 4.093 -24.283 1.00 50.00 C ATOM 0 H THR A 15 -1.782 5.594 -21.997 1.00 25.00 H new ATOM 0 HA THR A 15 -4.047 6.651 -23.526 1.00 25.00 H new ATOM 0 HB THR A 15 -5.492 4.748 -22.641 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.569 3.208 -21.494 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.778 3.132 -24.370 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.711 4.799 -24.988 1.00 50.00 H new ATOM 0 HG23 THR A 15 -3.213 3.967 -24.508 1.00 50.00 H new ATOM 222 N PRO A 16 -5.138 7.392 -21.339 1.00 50.00 N ATOM 223 CA PRO A 16 -5.608 8.061 -20.084 1.00 50.00 C ATOM 224 C PRO A 16 -6.215 7.060 -19.101 1.00 50.00 C ATOM 225 O PRO A 16 -6.425 5.898 -19.445 1.00 50.00 O ATOM 226 CB PRO A 16 -6.660 9.058 -20.576 1.00 50.00 C ATOM 227 CG PRO A 16 -7.176 8.481 -21.852 1.00 50.00 C ATOM 228 CD PRO A 16 -6.006 7.727 -22.484 1.00 50.00 C ATOM 0 HA PRO A 16 -4.793 8.537 -19.538 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.460 9.179 -19.846 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -6.224 10.044 -20.737 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -8.015 7.811 -21.665 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.537 9.266 -22.516 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.343 6.831 -23.005 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.482 8.343 -23.215 1.00 50.00 H new ATOM 236 N TYR A 17 -6.480 7.507 -17.872 1.00 25.00 N ATOM 237 CA TYR A 17 -7.040 6.618 -16.867 1.00 25.00 C ATOM 238 C TYR A 17 -8.497 6.356 -17.125 1.00 25.00 C ATOM 239 O TYR A 17 -9.296 7.276 -17.300 1.00 25.00 O ATOM 240 CB TYR A 17 -6.929 7.212 -15.462 1.00 25.00 C ATOM 241 CG TYR A 17 -7.122 6.146 -14.388 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.256 4.780 -14.707 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.155 6.537 -13.048 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.426 3.831 -13.689 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.328 5.583 -12.039 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.465 4.234 -12.359 1.00 50.00 C ATOM 247 OH TYR A 17 -7.637 3.300 -11.358 1.00 50.00 O ATOM 0 H TYR A 17 -6.317 8.464 -17.557 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.467 5.693 -16.929 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.952 7.680 -15.340 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.676 7.996 -15.337 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.228 4.463 -15.739 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -7.047 7.580 -12.789 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.527 2.785 -13.938 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.356 5.895 -11.005 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.640 3.750 -10.488 1.00 50.00 H new ATOM 257 N ASP A 18 -8.835 5.095 -17.104 1.00 25.00 N ATOM 258 CA ASP A 18 -10.201 4.682 -17.288 1.00 25.00 C ATOM 259 C ASP A 18 -10.500 3.529 -16.355 1.00 25.00 C ATOM 260 O ASP A 18 -9.760 2.547 -16.310 1.00 25.00 O ATOM 261 CB ASP A 18 -10.418 4.255 -18.726 1.00 50.00 C ATOM 262 CG ASP A 18 -10.428 5.471 -19.645 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.536 6.574 -19.136 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.326 5.281 -20.847 1.00 50.00 O ATOM 0 H ASP A 18 -8.177 4.329 -16.960 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.869 5.513 -17.064 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.629 3.567 -19.031 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.362 3.717 -18.814 1.00 50.00 H new ATOM 270 N GLU A 19 -11.582 3.647 -15.608 1.00 25.00 N ATOM 271 CA GLU A 19 -11.954 2.597 -14.683 1.00 25.00 C ATOM 272 C GLU A 19 -12.327 1.353 -15.473 1.00 25.00 C ATOM 273 O GLU A 19 -12.807 0.362 -14.924 1.00 25.00 O ATOM 274 CB GLU A 19 -13.126 3.060 -13.828 1.00 50.00 C ATOM 275 CG GLU A 19 -12.832 4.471 -13.305 1.00 50.00 C ATOM 276 CD GLU A 19 -13.350 5.521 -14.287 1.00 50.00 C ATOM 277 OE1 GLU A 19 -13.839 5.136 -15.337 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.250 6.695 -13.972 1.00 50.00 O ATOM 0 H GLU A 19 -12.211 4.450 -15.624 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.117 2.364 -14.024 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -14.044 3.059 -14.415 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.280 2.374 -12.995 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -13.303 4.610 -12.332 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -11.759 4.596 -13.161 1.00 50.00 H new ATOM 286 N SER A 20 -12.065 1.422 -16.773 1.00 50.00 N ATOM 287 CA SER A 20 -12.329 0.308 -17.676 1.00 50.00 C ATOM 288 C SER A 20 -11.013 -0.395 -17.926 1.00 50.00 C ATOM 289 O SER A 20 -10.958 -1.562 -18.311 1.00 50.00 O ATOM 290 CB SER A 20 -12.909 0.817 -18.997 1.00 50.00 C ATOM 291 OG SER A 20 -14.244 1.258 -18.783 1.00 50.00 O ATOM 0 H SER A 20 -11.667 2.244 -17.228 1.00 50.00 H new ATOM 0 HA SER A 20 -13.055 -0.375 -17.234 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.301 1.635 -19.384 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.891 0.025 -19.745 1.00 50.00 H new ATOM 0 HG SER A 20 -14.619 1.587 -19.627 1.00 50.00 H new ATOM 297 N LYS A 21 -9.956 0.355 -17.659 1.00 16.66 N ATOM 298 CA LYS A 21 -8.604 -0.114 -17.788 1.00 16.66 C ATOM 299 C LYS A 21 -8.098 -0.344 -16.385 1.00 16.66 C ATOM 300 O LYS A 21 -8.226 0.531 -15.532 1.00 16.66 O ATOM 301 CB LYS A 21 -7.792 0.989 -18.471 1.00 16.66 C ATOM 302 CG LYS A 21 -6.755 0.397 -19.427 1.00 16.66 C ATOM 303 CD LYS A 21 -7.308 0.345 -20.858 1.00 25.00 C ATOM 304 CE LYS A 21 -8.466 -0.653 -20.944 1.00 50.00 C ATOM 305 NZ LYS A 21 -8.005 -1.994 -20.482 1.00 50.00 N ATOM 0 H LYS A 21 -10.025 1.322 -17.342 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.527 -1.029 -18.375 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.462 1.651 -19.020 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.291 1.596 -17.717 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -5.846 0.998 -19.404 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.482 -0.606 -19.100 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -7.649 1.335 -21.160 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -6.517 0.056 -21.550 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -9.300 -0.312 -20.330 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -8.830 -0.716 -21.969 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -8.196 -2.700 -21.221 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -6.984 -1.962 -20.289 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -8.514 -2.256 -19.614 1.00 50.00 H new ATOM 318 N PHE A 22 -7.533 -1.504 -16.130 1.00 16.66 N ATOM 319 CA PHE A 22 -7.033 -1.771 -14.801 1.00 16.66 C ATOM 320 C PHE A 22 -5.538 -1.711 -14.814 1.00 16.66 C ATOM 321 O PHE A 22 -4.907 -1.925 -15.853 1.00 16.66 O ATOM 322 CB PHE A 22 -7.523 -3.083 -14.292 1.00 16.66 C ATOM 323 CG PHE A 22 -6.993 -4.143 -15.180 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.678 -4.474 -16.342 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.803 -4.769 -14.851 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.167 -5.447 -17.186 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.279 -5.736 -15.688 1.00 16.66 C ATOM 328 CZ PHE A 22 -5.958 -6.085 -16.867 1.00 16.66 C ATOM 0 H PHE A 22 -7.410 -2.259 -16.805 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.410 -1.009 -14.119 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.190 -3.243 -13.266 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.613 -3.105 -14.280 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.604 -3.976 -16.587 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.285 -4.502 -13.942 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.698 -5.714 -18.088 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.348 -6.223 -15.436 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.552 -6.840 -17.524 1.00 16.66 H new ATOM 338 N TYR A 23 -4.975 -1.316 -13.692 1.00 16.66 N ATOM 339 CA TYR A 23 -3.558 -1.096 -13.648 1.00 16.66 C ATOM 340 C TYR A 23 -2.777 -1.858 -12.626 1.00 16.66 C ATOM 341 O TYR A 23 -3.276 -2.437 -11.660 1.00 16.66 O ATOM 342 CB TYR A 23 -3.361 0.371 -13.389 1.00 16.66 C ATOM 343 CG TYR A 23 -3.979 1.102 -14.527 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.340 1.390 -14.506 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.197 1.492 -15.599 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.911 2.077 -15.564 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.768 2.179 -16.653 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.127 2.480 -16.642 1.00 50.00 C ATOM 349 OH TYR A 23 -5.692 3.169 -17.695 1.00 50.00 O ATOM 0 H TYR A 23 -5.471 -1.145 -12.817 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.172 -1.458 -14.601 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.825 0.662 -12.447 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.300 0.609 -13.309 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.948 1.079 -13.669 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.142 1.260 -15.612 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.967 2.301 -15.553 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.157 2.484 -17.490 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.002 3.373 -18.360 1.00 50.00 H new ATOM 359 N ILE A 24 -1.501 -1.745 -12.886 1.00 16.66 N ATOM 360 CA ILE A 24 -0.442 -2.303 -12.066 1.00 16.66 C ATOM 361 C ILE A 24 0.731 -1.336 -12.155 1.00 16.66 C ATOM 362 O ILE A 24 1.115 -0.929 -13.259 1.00 16.66 O ATOM 363 CB ILE A 24 -0.001 -3.703 -12.528 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.430 -3.675 -14.001 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.123 -4.732 -12.327 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.606 -2.952 -14.868 1.00 16.66 C ATOM 0 H ILE A 24 -1.151 -1.245 -13.703 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.803 -2.424 -11.045 1.00 16.66 H new ATOM 0 HB ILE A 24 0.851 -4.001 -11.917 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.395 -3.176 -14.091 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.563 -4.694 -14.363 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.783 -5.712 -12.662 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.386 -4.781 -11.270 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.998 -4.434 -12.905 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.273 -2.948 -15.906 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.564 -3.467 -14.796 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.719 -1.925 -14.520 1.00 16.66 H new ATOM 378 N GLY A 25 1.258 -0.917 -11.008 1.00 16.66 N ATOM 379 CA GLY A 25 2.339 0.056 -10.998 1.00 16.66 C ATOM 380 C GLY A 25 3.732 -0.561 -10.995 1.00 16.66 C ATOM 381 O GLY A 25 4.089 -1.346 -10.116 1.00 16.66 O ATOM 0 H GLY A 25 0.957 -1.233 -10.086 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.241 0.701 -11.871 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.233 0.692 -10.119 1.00 16.66 H new ATOM 385 N CYS A 26 4.528 -0.128 -11.967 1.00 16.66 N ATOM 386 CA CYS A 26 5.908 -0.537 -12.099 1.00 16.66 C ATOM 387 C CYS A 26 6.577 -0.390 -10.732 1.00 16.66 C ATOM 388 O CYS A 26 6.792 0.727 -10.264 1.00 16.66 O ATOM 389 CB CYS A 26 6.549 0.423 -13.116 1.00 16.66 C ATOM 390 SG CYS A 26 7.946 -0.348 -14.050 1.00 16.66 S ATOM 0 H CYS A 26 4.223 0.524 -12.690 1.00 16.66 H new ATOM 0 HA CYS A 26 6.012 -1.569 -12.433 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.788 0.758 -13.821 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.912 1.308 -12.594 1.00 16.66 H new ATOM 395 N ASP A 27 6.876 -1.507 -10.081 1.00 16.66 N ATOM 396 CA ASP A 27 7.485 -1.450 -8.757 1.00 16.66 C ATOM 397 C ASP A 27 8.684 -0.519 -8.763 1.00 16.66 C ATOM 398 O ASP A 27 8.914 0.221 -7.808 1.00 16.66 O ATOM 399 CB ASP A 27 7.913 -2.845 -8.307 1.00 25.00 C ATOM 400 CG ASP A 27 8.407 -2.800 -6.865 1.00 25.00 C ATOM 401 OD1 ASP A 27 9.608 -2.695 -6.674 1.00 25.00 O ATOM 402 OD2 ASP A 27 7.577 -2.871 -5.973 1.00 25.00 O ATOM 0 H ASP A 27 6.711 -2.448 -10.439 1.00 16.66 H new ATOM 0 HA ASP A 27 6.744 -1.065 -8.056 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.075 -3.536 -8.391 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.702 -3.220 -8.959 1.00 25.00 H new ATOM 408 N ARG A 28 9.440 -0.551 -9.851 1.00 16.66 N ATOM 409 CA ARG A 28 10.610 0.303 -9.979 1.00 16.66 C ATOM 410 C ARG A 28 10.319 1.475 -10.912 1.00 16.66 C ATOM 411 O ARG A 28 10.815 2.582 -10.699 1.00 16.66 O ATOM 412 CB ARG A 28 11.802 -0.511 -10.514 1.00 16.66 C ATOM 413 CG ARG A 28 12.427 0.208 -11.719 1.00 16.66 C ATOM 414 CD ARG A 28 13.609 -0.596 -12.252 1.00 50.00 C ATOM 415 NE ARG A 28 14.325 0.182 -13.256 1.00 50.00 N ATOM 416 CZ ARG A 28 15.046 1.246 -12.915 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.128 1.604 -11.662 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.673 1.930 -13.831 1.00 50.00 N ATOM 0 H ARG A 28 9.265 -1.156 -10.653 1.00 16.66 H new ATOM 0 HA ARG A 28 10.860 0.697 -8.994 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.547 -0.639 -9.729 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.471 -1.508 -10.806 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.681 0.336 -12.503 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.757 1.205 -11.427 1.00 16.66 H new ATOM 0 HD2 ARG A 28 14.281 -0.857 -11.434 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.257 -1.532 -12.687 1.00 50.00 H new ATOM 0 HE ARG A 28 14.272 -0.095 -14.236 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.639 1.068 -10.945 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.681 2.420 -11.400 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.611 1.649 -14.810 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.226 2.746 -13.569 1.00 50.00 H new ATOM 431 N CYS A 29 9.544 1.224 -11.965 1.00 16.66 N ATOM 432 CA CYS A 29 9.243 2.263 -12.922 1.00 16.66 C ATOM 433 C CYS A 29 8.174 3.219 -12.373 1.00 16.66 C ATOM 434 O CYS A 29 7.913 4.275 -12.948 1.00 16.66 O ATOM 435 CB CYS A 29 8.804 1.622 -14.246 1.00 16.66 C ATOM 436 SG CYS A 29 8.612 -0.236 -14.089 1.00 16.66 S ATOM 0 H CYS A 29 9.122 0.318 -12.168 1.00 16.66 H new ATOM 0 HA CYS A 29 10.138 2.858 -13.104 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.858 2.060 -14.566 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.538 1.848 -15.020 1.00 16.66 H new ATOM 0 HG CYS A 29 8.787 -0.790 -15.252 1.00 16.66 H new ATOM 441 N GLN A 30 7.587 2.841 -11.235 1.00 16.66 N ATOM 442 CA GLN A 30 6.567 3.657 -10.565 1.00 16.66 C ATOM 443 C GLN A 30 5.476 4.126 -11.518 1.00 16.66 C ATOM 444 O GLN A 30 4.908 5.198 -11.309 1.00 16.66 O ATOM 445 CB GLN A 30 7.212 4.911 -9.957 1.00 16.66 C ATOM 446 CG GLN A 30 8.676 4.649 -9.625 1.00 16.66 C ATOM 447 CD GLN A 30 8.785 3.604 -8.521 1.00 16.66 C ATOM 448 OE1 GLN A 30 7.967 3.583 -7.602 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.756 2.735 -8.552 1.00 16.66 N ATOM 0 H GLN A 30 7.802 1.968 -10.754 1.00 16.66 H new ATOM 0 HA GLN A 30 6.122 3.022 -9.799 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.135 5.743 -10.657 1.00 16.66 H new ATOM 0 HB3 GLN A 30 6.675 5.203 -9.055 1.00 16.66 H new ATOM 0 HG2 GLN A 30 9.203 4.305 -10.515 1.00 16.66 H new ATOM 0 HG3 GLN A 30 9.156 5.575 -9.308 1.00 16.66 H new ATOM 0 HE21 GLN A 30 10.433 2.754 -9.315 1.00 16.66 H new ATOM 0 HE22 GLN A 30 9.839 2.036 -7.814 1.00 16.66 H new ATOM 458 N ASN A 31 5.175 3.363 -12.562 1.00 16.66 N ATOM 459 CA ASN A 31 4.150 3.791 -13.487 1.00 16.66 C ATOM 460 C ASN A 31 3.212 2.656 -13.827 1.00 16.66 C ATOM 461 O ASN A 31 3.434 1.521 -13.410 1.00 16.66 O ATOM 462 CB ASN A 31 4.787 4.411 -14.699 1.00 16.66 C ATOM 463 CG ASN A 31 5.554 3.372 -15.497 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.033 2.296 -15.771 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.773 3.633 -15.883 1.00 50.00 N ATOM 0 H ASN A 31 5.616 2.470 -12.780 1.00 16.66 H new ATOM 0 HA ASN A 31 3.533 4.556 -13.015 1.00 16.66 H new ATOM 0 HB2 ASN A 31 4.020 4.864 -15.327 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.461 5.211 -14.392 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.299 2.940 -16.416 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.200 4.530 -15.652 1.00 50.00 H new ATOM 472 N TRP A 32 2.106 2.980 -14.488 1.00 16.66 N ATOM 473 CA TRP A 32 1.084 1.975 -14.742 1.00 16.66 C ATOM 474 C TRP A 32 0.740 1.700 -16.194 1.00 16.66 C ATOM 475 O TRP A 32 0.755 2.588 -17.043 1.00 16.66 O ATOM 476 CB TRP A 32 -0.183 2.491 -14.113 1.00 16.66 C ATOM 477 CG TRP A 32 0.194 3.756 -13.534 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.230 4.936 -14.147 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.716 3.931 -12.255 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.706 5.872 -13.260 1.00 16.66 N ATOM 481 CE2 TRP A 32 1.035 5.278 -12.065 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.915 3.033 -11.241 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.560 5.709 -10.875 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.436 3.449 -10.062 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.766 4.780 -9.863 1.00 16.66 C ATOM 0 H TRP A 32 1.898 3.910 -14.850 1.00 16.66 H new ATOM 0 HA TRP A 32 1.485 1.043 -14.343 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.973 2.613 -14.854 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.559 1.804 -13.355 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.065 5.126 -15.168 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.802 6.868 -13.460 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.657 1.994 -11.381 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.809 6.750 -10.727 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.596 2.735 -9.268 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.184 5.096 -8.919 1.00 16.66 H new ATOM 496 N TYR A 33 0.318 0.469 -16.419 1.00 16.66 N ATOM 497 CA TYR A 33 -0.183 0.055 -17.730 1.00 16.66 C ATOM 498 C TYR A 33 -1.388 -0.857 -17.550 1.00 16.66 C ATOM 499 O TYR A 33 -1.623 -1.375 -16.448 1.00 16.66 O ATOM 500 CB TYR A 33 0.874 -0.705 -18.535 1.00 16.66 C ATOM 501 CG TYR A 33 2.232 -0.429 -17.970 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.953 0.701 -18.365 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.764 -1.309 -17.039 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.206 0.948 -17.826 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.017 -1.068 -16.500 1.00 16.66 C ATOM 506 CZ TYR A 33 4.748 0.066 -16.892 1.00 50.00 C ATOM 507 OH TYR A 33 5.990 0.323 -16.357 1.00 50.00 O ATOM 0 H TYR A 33 0.310 -0.268 -15.713 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.452 0.961 -18.274 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.668 -1.775 -18.506 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.836 -0.402 -19.581 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.534 1.382 -19.091 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.203 -2.180 -16.735 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.762 1.823 -18.129 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.433 -1.754 -15.777 1.00 16.66 H new ATOM 0 HH TYR A 33 5.954 1.146 -15.826 1.00 50.00 H new ATOM 517 N HIS A 34 -2.117 -1.100 -18.644 1.00 16.66 N ATOM 518 CA HIS A 34 -3.229 -2.019 -18.594 1.00 16.66 C ATOM 519 C HIS A 34 -2.614 -3.396 -18.571 1.00 16.66 C ATOM 520 O HIS A 34 -1.634 -3.654 -19.272 1.00 16.66 O ATOM 521 CB HIS A 34 -4.142 -1.876 -19.818 1.00 16.66 C ATOM 522 CG HIS A 34 -3.995 -0.492 -20.371 1.00 16.66 C ATOM 523 ND1 HIS A 34 -4.048 -0.215 -21.725 1.00 16.66 N ATOM 524 CD2 HIS A 34 -3.777 0.705 -19.752 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.869 1.108 -21.873 1.00 16.66 C ATOM 526 NE2 HIS A 34 -3.700 1.718 -20.699 1.00 16.66 N ATOM 0 H HIS A 34 -1.951 -0.674 -19.556 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.852 -1.823 -17.721 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -3.877 -2.615 -20.575 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.179 -2.063 -19.539 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -3.679 0.844 -18.685 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.863 1.616 -22.826 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -3.547 2.713 -20.533 1.00 16.66 H new ATOM 534 N GLY A 35 -3.139 -4.262 -17.750 1.00 16.66 N ATOM 535 CA GLY A 35 -2.560 -5.586 -17.645 1.00 16.66 C ATOM 536 C GLY A 35 -2.183 -6.155 -19.000 1.00 16.66 C ATOM 537 O GLY A 35 -1.134 -6.782 -19.147 1.00 16.66 O ATOM 0 H GLY A 35 -3.948 -4.089 -17.153 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.674 -5.544 -17.011 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.270 -6.254 -17.157 1.00 16.66 H new ATOM 541 N ARG A 36 -3.029 -5.941 -19.985 1.00 16.66 N ATOM 542 CA ARG A 36 -2.753 -6.447 -21.316 1.00 16.66 C ATOM 543 C ARG A 36 -1.814 -5.506 -22.018 1.00 16.66 C ATOM 544 O ARG A 36 -1.124 -5.881 -22.966 1.00 16.66 O ATOM 545 CB ARG A 36 -4.046 -6.569 -22.127 1.00 16.66 C ATOM 546 CG ARG A 36 -5.234 -6.820 -21.187 1.00 16.66 C ATOM 547 CD ARG A 36 -6.408 -5.940 -21.609 1.00 50.00 C ATOM 548 NE ARG A 36 -6.852 -6.291 -22.953 1.00 50.00 N ATOM 549 CZ ARG A 36 -7.447 -7.452 -23.204 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.653 -8.304 -22.236 1.00 50.00 N ATOM 551 NH2 ARG A 36 -7.827 -7.743 -24.418 1.00 50.00 N ATOM 0 H ARG A 36 -3.905 -5.426 -19.893 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.300 -7.435 -21.229 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.212 -5.657 -22.701 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -3.960 -7.386 -22.844 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -5.522 -7.871 -21.220 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -4.951 -6.599 -20.158 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.231 -6.060 -20.905 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -6.113 -4.891 -21.579 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.703 -5.631 -23.716 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.357 -8.078 -21.286 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.110 -9.195 -22.430 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -7.667 -7.079 -25.175 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -8.284 -8.635 -24.609 1.00 50.00 H new ATOM 564 N CYS A 37 -1.791 -4.277 -21.545 1.00 16.66 N ATOM 565 CA CYS A 37 -0.932 -3.296 -22.139 1.00 16.66 C ATOM 566 C CYS A 37 0.476 -3.855 -22.196 1.00 16.66 C ATOM 567 O CYS A 37 1.286 -3.476 -23.043 1.00 16.66 O ATOM 568 CB CYS A 37 -0.963 -2.008 -21.330 1.00 16.66 C ATOM 569 SG CYS A 37 -0.467 -0.594 -22.391 1.00 16.66 S ATOM 0 H CYS A 37 -2.352 -3.945 -20.761 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.275 -3.066 -23.148 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -1.964 -1.842 -20.932 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.290 -2.088 -20.477 1.00 16.66 H new ATOM 0 HG CYS A 37 0.467 0.087 -21.797 1.00 16.66 H new ATOM 574 N VAL A 38 0.743 -4.778 -21.278 1.00 16.66 N ATOM 575 CA VAL A 38 2.042 -5.426 -21.201 1.00 16.66 C ATOM 576 C VAL A 38 1.887 -6.935 -21.359 1.00 16.66 C ATOM 577 O VAL A 38 2.826 -7.696 -21.130 1.00 16.66 O ATOM 578 CB VAL A 38 2.707 -5.070 -19.874 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.648 -3.560 -19.706 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.966 -5.717 -18.704 1.00 16.66 C ATOM 0 H VAL A 38 0.073 -5.093 -20.576 1.00 16.66 H new ATOM 0 HA VAL A 38 2.679 -5.073 -22.012 1.00 16.66 H new ATOM 0 HB VAL A 38 3.735 -5.431 -19.881 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.118 -3.280 -18.763 1.00 16.66 H new ATOM 0 HG12 VAL A 38 3.176 -3.081 -20.531 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.608 -3.235 -19.704 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.458 -5.449 -17.769 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.935 -5.363 -18.686 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.976 -6.801 -18.822 1.00 16.66 H new ATOM 590 N GLY A 39 0.696 -7.351 -21.787 1.00 16.66 N ATOM 591 CA GLY A 39 0.422 -8.769 -22.015 1.00 16.66 C ATOM 592 C GLY A 39 0.343 -9.558 -20.720 1.00 16.66 C ATOM 593 O GLY A 39 0.959 -10.617 -20.598 1.00 16.66 O ATOM 0 H GLY A 39 -0.090 -6.731 -21.982 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.517 -8.872 -22.558 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.204 -9.190 -22.647 1.00 16.66 H new ATOM 597 N ILE A 40 -0.397 -9.041 -19.750 1.00 16.66 N ATOM 598 CA ILE A 40 -0.516 -9.717 -18.465 1.00 16.66 C ATOM 599 C ILE A 40 -1.952 -10.151 -18.187 1.00 16.66 C ATOM 600 O ILE A 40 -2.884 -9.752 -18.885 1.00 16.66 O ATOM 601 CB ILE A 40 -0.017 -8.796 -17.349 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.949 -9.574 -16.449 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.195 -8.268 -16.532 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.134 -8.829 -15.133 1.00 16.66 C ATOM 0 H ILE A 40 -0.918 -8.167 -19.825 1.00 16.66 H new ATOM 0 HA ILE A 40 0.098 -10.617 -18.499 1.00 16.66 H new ATOM 0 HB ILE A 40 0.503 -7.944 -17.787 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.560 -10.575 -16.260 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.910 -9.694 -16.949 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.826 -7.614 -15.742 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.867 -7.708 -17.182 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.734 -9.105 -16.088 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.821 -9.384 -14.494 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.542 -7.838 -15.330 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.171 -8.732 -14.632 1.00 16.66 H new ATOM 616 N LEU A 41 -2.110 -10.967 -17.150 1.00 16.66 N ATOM 617 CA LEU A 41 -3.421 -11.459 -16.764 1.00 16.66 C ATOM 618 C LEU A 41 -4.349 -10.313 -16.400 1.00 16.66 C ATOM 619 O LEU A 41 -3.924 -9.171 -16.222 1.00 16.66 O ATOM 620 CB LEU A 41 -3.343 -12.428 -15.593 1.00 25.00 C ATOM 621 CG LEU A 41 -2.225 -13.447 -15.834 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.244 -14.498 -14.721 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.438 -14.131 -17.189 1.00 50.00 C ATOM 0 H LEU A 41 -1.344 -11.300 -16.564 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.820 -11.990 -17.628 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -3.156 -11.881 -14.669 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.296 -12.943 -15.471 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.262 -12.936 -15.834 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.449 -15.223 -14.892 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -2.090 -14.011 -13.758 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.207 -15.009 -14.719 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.642 -14.856 -17.360 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.401 -14.642 -17.191 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.423 -13.382 -17.981 1.00 50.00 H new ATOM 635 N GLN A 42 -5.619 -10.643 -16.313 1.00 16.66 N ATOM 636 CA GLN A 42 -6.652 -9.679 -15.984 1.00 16.66 C ATOM 637 C GLN A 42 -6.659 -9.414 -14.491 1.00 16.66 C ATOM 638 O GLN A 42 -6.567 -8.273 -14.040 1.00 16.66 O ATOM 639 CB GLN A 42 -7.984 -10.280 -16.413 1.00 16.66 C ATOM 640 CG GLN A 42 -9.164 -9.443 -15.913 1.00 16.66 C ATOM 641 CD GLN A 42 -10.408 -10.320 -15.907 1.00 25.00 C ATOM 642 OE1 GLN A 42 -10.272 -11.608 -16.085 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -11.523 -9.826 -15.730 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.968 -11.589 -16.468 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.473 -8.732 -16.494 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.020 -10.349 -17.500 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.067 -11.296 -16.027 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.962 -9.064 -14.911 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.314 -8.577 -16.557 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.619 -8.820 -15.592 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -12.350 -10.423 -15.721 1.00 25.00 H new ATOM 652 N SER A 43 -6.767 -10.494 -13.738 1.00 16.66 N ATOM 653 CA SER A 43 -6.786 -10.416 -12.291 1.00 16.66 C ATOM 654 C SER A 43 -5.401 -10.038 -11.774 1.00 16.66 C ATOM 655 O SER A 43 -5.253 -9.603 -10.636 1.00 16.66 O ATOM 656 CB SER A 43 -7.235 -11.760 -11.720 1.00 50.00 C ATOM 657 OG SER A 43 -8.491 -12.110 -12.286 1.00 50.00 O ATOM 0 H SER A 43 -6.843 -11.441 -14.109 1.00 16.66 H new ATOM 0 HA SER A 43 -7.489 -9.647 -11.970 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.495 -12.529 -11.942 1.00 50.00 H new ATOM 0 HB3 SER A 43 -7.316 -11.699 -10.635 1.00 50.00 H new ATOM 0 HG SER A 43 -8.784 -12.973 -11.925 1.00 50.00 H new ATOM 663 N GLU A 44 -4.397 -10.187 -12.638 1.00 16.66 N ATOM 664 CA GLU A 44 -3.017 -9.852 -12.284 1.00 16.66 C ATOM 665 C GLU A 44 -2.964 -8.553 -11.506 1.00 16.66 C ATOM 666 O GLU A 44 -1.958 -8.239 -10.883 1.00 16.66 O ATOM 667 CB GLU A 44 -2.163 -9.743 -13.539 1.00 16.66 C ATOM 668 CG GLU A 44 -1.138 -10.890 -13.572 1.00 16.66 C ATOM 669 CD GLU A 44 0.021 -10.595 -12.627 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.698 -11.532 -12.238 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.220 -9.434 -12.311 1.00 50.00 O ATOM 0 H GLU A 44 -4.513 -10.538 -13.589 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.622 -10.649 -11.654 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.796 -9.783 -14.425 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.648 -8.782 -13.558 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.620 -11.825 -13.286 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.763 -11.022 -14.587 1.00 16.66 H new ATOM 679 N ALA A 45 -4.033 -7.787 -11.574 1.00 16.66 N ATOM 680 CA ALA A 45 -4.089 -6.515 -10.879 1.00 16.66 C ATOM 681 C ALA A 45 -4.476 -6.683 -9.395 1.00 16.66 C ATOM 682 O ALA A 45 -3.779 -6.188 -8.512 1.00 16.66 O ATOM 683 CB ALA A 45 -5.091 -5.604 -11.592 1.00 25.00 C ATOM 0 H ALA A 45 -4.874 -8.021 -12.102 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.095 -6.067 -10.898 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.141 -4.645 -11.077 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.771 -5.447 -12.622 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.076 -6.071 -11.585 1.00 25.00 H new ATOM 689 N GLU A 46 -5.606 -7.342 -9.130 1.00 16.66 N ATOM 690 CA GLU A 46 -6.083 -7.514 -7.748 1.00 16.66 C ATOM 691 C GLU A 46 -5.336 -8.606 -6.970 1.00 16.66 C ATOM 692 O GLU A 46 -4.865 -8.369 -5.859 1.00 16.66 O ATOM 693 CB GLU A 46 -7.577 -7.845 -7.760 1.00 25.00 C ATOM 694 CG GLU A 46 -8.365 -6.663 -8.338 1.00 25.00 C ATOM 695 CD GLU A 46 -8.275 -6.663 -9.862 1.00 25.00 C ATOM 696 OE1 GLU A 46 -7.844 -7.662 -10.412 1.00 50.00 O ATOM 697 OE2 GLU A 46 -8.639 -5.663 -10.456 1.00 50.00 O ATOM 0 H GLU A 46 -6.204 -7.762 -9.841 1.00 16.66 H new ATOM 0 HA GLU A 46 -5.890 -6.571 -7.237 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.756 -8.740 -8.356 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.919 -8.062 -6.748 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -9.408 -6.726 -8.028 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -7.971 -5.726 -7.943 1.00 25.00 H new ATOM 705 N LEU A 47 -5.242 -9.796 -7.549 1.00 16.66 N ATOM 706 CA LEU A 47 -4.562 -10.919 -6.891 1.00 16.66 C ATOM 707 C LEU A 47 -3.084 -10.699 -6.883 1.00 16.66 C ATOM 708 O LEU A 47 -2.304 -11.634 -6.705 1.00 16.66 O ATOM 709 CB LEU A 47 -4.869 -12.216 -7.647 1.00 16.66 C ATOM 710 CG LEU A 47 -4.858 -11.911 -9.148 1.00 16.66 C ATOM 711 CD1 LEU A 47 -3.564 -11.192 -9.525 1.00 16.66 C ATOM 712 CD2 LEU A 47 -4.949 -13.196 -9.970 1.00 16.66 C ATOM 0 H LEU A 47 -5.624 -10.014 -8.469 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.919 -10.991 -5.864 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -4.128 -12.979 -7.409 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -5.840 -12.610 -7.347 1.00 16.66 H new ATOM 0 HG LEU A 47 -5.721 -11.281 -9.364 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -3.564 -10.979 -10.594 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -3.492 -10.257 -8.969 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -2.711 -11.826 -9.282 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -4.939 -12.950 -11.032 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -4.099 -13.837 -9.738 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -5.874 -13.719 -9.727 1.00 16.66 H new ATOM 724 N ILE A 48 -2.700 -9.478 -7.152 1.00 16.66 N ATOM 725 CA ILE A 48 -1.308 -9.171 -7.255 1.00 16.66 C ATOM 726 C ILE A 48 -0.808 -8.273 -6.135 1.00 16.66 C ATOM 727 O ILE A 48 -1.547 -7.460 -5.580 1.00 16.66 O ATOM 728 CB ILE A 48 -1.100 -8.550 -8.625 1.00 25.00 C ATOM 729 CG1 ILE A 48 0.035 -9.263 -9.329 1.00 25.00 C ATOM 730 CG2 ILE A 48 -0.802 -7.063 -8.522 1.00 25.00 C ATOM 731 CD1 ILE A 48 1.234 -9.299 -8.412 1.00 25.00 C ATOM 0 H ILE A 48 -3.330 -8.690 -7.302 1.00 16.66 H new ATOM 0 HA ILE A 48 -0.719 -10.081 -7.147 1.00 16.66 H new ATOM 0 HB ILE A 48 -2.020 -8.662 -9.199 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.265 -10.276 -9.597 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.285 -8.749 -10.257 1.00 25.00 H new ATOM 0 HG21 ILE A 48 -0.659 -6.651 -9.521 1.00 25.00 H new ATOM 0 HG22 ILE A 48 -1.637 -6.557 -8.037 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.104 -6.913 -7.934 1.00 25.00 H new ATOM 0 HD11 ILE A 48 2.058 -9.811 -8.910 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.535 -8.281 -8.167 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.976 -9.832 -7.497 1.00 25.00 H new ATOM 743 N ASP A 49 0.465 -8.459 -5.808 1.00 25.00 N ATOM 744 CA ASP A 49 1.100 -7.705 -4.747 1.00 25.00 C ATOM 745 C ASP A 49 2.618 -7.880 -4.814 1.00 25.00 C ATOM 746 O ASP A 49 3.294 -7.952 -3.789 1.00 25.00 O ATOM 747 CB ASP A 49 0.571 -8.226 -3.423 1.00 25.00 C ATOM 748 CG ASP A 49 1.098 -7.386 -2.265 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.749 -6.389 -2.529 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.844 -7.752 -1.128 1.00 50.00 O ATOM 0 H ASP A 49 1.077 -9.132 -6.269 1.00 25.00 H new ATOM 0 HA ASP A 49 0.877 -6.643 -4.851 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.519 -8.205 -3.428 1.00 25.00 H new ATOM 0 HB3 ASP A 49 0.870 -9.266 -3.290 1.00 25.00 H new ATOM 756 N GLU A 50 3.139 -7.951 -6.038 1.00 16.66 N ATOM 757 CA GLU A 50 4.564 -8.120 -6.264 1.00 16.66 C ATOM 758 C GLU A 50 4.863 -7.889 -7.741 1.00 16.66 C ATOM 759 O GLU A 50 5.961 -8.168 -8.219 1.00 16.66 O ATOM 760 CB GLU A 50 5.001 -9.530 -5.854 1.00 50.00 C ATOM 761 CG GLU A 50 4.399 -10.560 -6.813 1.00 50.00 C ATOM 762 CD GLU A 50 4.681 -11.971 -6.309 1.00 50.00 C ATOM 763 OE1 GLU A 50 4.173 -12.906 -6.905 1.00 50.00 O ATOM 764 OE2 GLU A 50 5.403 -12.096 -5.333 1.00 50.00 O ATOM 0 H GLU A 50 2.585 -7.893 -6.892 1.00 16.66 H new ATOM 0 HA GLU A 50 5.116 -7.399 -5.661 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.089 -9.601 -5.866 1.00 50.00 H new ATOM 0 HB3 GLU A 50 4.679 -9.738 -4.834 1.00 50.00 H new ATOM 0 HG2 GLU A 50 3.324 -10.404 -6.899 1.00 50.00 H new ATOM 0 HG3 GLU A 50 4.820 -10.430 -7.810 1.00 50.00 H new ATOM 772 N TYR A 51 3.863 -7.369 -8.456 1.00 16.66 N ATOM 773 CA TYR A 51 4.009 -7.094 -9.871 1.00 16.66 C ATOM 774 C TYR A 51 4.968 -5.953 -10.104 1.00 16.66 C ATOM 775 O TYR A 51 5.036 -5.000 -9.329 1.00 16.66 O ATOM 776 CB TYR A 51 2.668 -6.718 -10.499 1.00 16.66 C ATOM 777 CG TYR A 51 2.931 -6.017 -11.816 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.206 -4.643 -11.832 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.919 -6.740 -13.014 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.463 -3.991 -13.044 1.00 16.66 C ATOM 781 CE2 TYR A 51 3.175 -6.087 -14.227 1.00 16.66 C ATOM 782 CZ TYR A 51 3.445 -4.715 -14.241 1.00 16.66 C ATOM 783 OH TYR A 51 3.683 -4.076 -15.439 1.00 16.66 O ATOM 0 H TYR A 51 2.948 -7.133 -8.071 1.00 16.66 H new ATOM 0 HA TYR A 51 4.393 -8.004 -10.332 1.00 16.66 H new ATOM 0 HB2 TYR A 51 2.062 -7.610 -10.659 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.106 -6.067 -9.829 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.220 -4.086 -10.907 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.713 -7.800 -13.004 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.675 -2.932 -13.055 1.00 16.66 H new ATOM 0 HE2 TYR A 51 3.164 -6.644 -15.152 1.00 16.66 H new ATOM 0 HH TYR A 51 3.228 -3.208 -15.443 1.00 16.66 H new ATOM 793 N VAL A 52 5.670 -6.040 -11.214 1.00 16.66 N ATOM 794 CA VAL A 52 6.591 -5.003 -11.609 1.00 16.66 C ATOM 795 C VAL A 52 6.381 -4.697 -13.071 1.00 16.66 C ATOM 796 O VAL A 52 5.820 -5.510 -13.806 1.00 16.66 O ATOM 797 CB VAL A 52 8.031 -5.408 -11.365 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.911 -4.195 -11.694 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.197 -5.836 -9.894 1.00 50.00 C ATOM 0 H VAL A 52 5.617 -6.826 -11.862 1.00 16.66 H new ATOM 0 HA VAL A 52 6.396 -4.117 -11.005 1.00 16.66 H new ATOM 0 HB VAL A 52 8.322 -6.251 -11.991 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.958 -4.450 -11.530 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.766 -3.912 -12.737 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.635 -3.360 -11.050 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.232 -6.128 -9.715 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.937 -5.003 -9.241 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.540 -6.680 -9.684 1.00 50.00 H new ATOM 809 N CYS A 53 6.823 -3.532 -13.502 1.00 16.66 N ATOM 810 CA CYS A 53 6.662 -3.157 -14.855 1.00 16.66 C ATOM 811 C CYS A 53 7.691 -3.836 -15.689 1.00 16.66 C ATOM 812 O CYS A 53 8.751 -4.226 -15.208 1.00 16.66 O ATOM 813 CB CYS A 53 6.755 -1.652 -15.028 1.00 16.66 C ATOM 814 SG CYS A 53 8.257 -0.929 -14.196 1.00 16.66 S ATOM 0 H CYS A 53 7.295 -2.841 -12.918 1.00 16.66 H new ATOM 0 HA CYS A 53 5.669 -3.467 -15.180 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.782 -1.413 -16.091 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.858 -1.187 -14.619 1.00 16.66 H new ATOM 0 HG CYS A 53 8.770 -0.005 -14.953 1.00 16.66 H new ATOM 819 N PRO A 54 7.390 -3.999 -16.919 1.00 16.66 N ATOM 820 CA PRO A 54 8.297 -4.672 -17.855 1.00 16.66 C ATOM 821 C PRO A 54 9.445 -3.762 -18.258 1.00 16.66 C ATOM 822 O PRO A 54 10.564 -4.220 -18.494 1.00 16.66 O ATOM 823 CB PRO A 54 7.356 -4.985 -18.987 1.00 16.66 C ATOM 824 CG PRO A 54 6.443 -3.826 -19.041 1.00 16.66 C ATOM 825 CD PRO A 54 6.144 -3.550 -17.585 1.00 16.66 C ATOM 0 HA PRO A 54 8.803 -5.553 -17.462 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.894 -5.111 -19.927 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.811 -5.911 -18.805 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.910 -2.968 -19.525 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.536 -4.054 -19.602 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.943 -2.494 -17.404 1.00 16.66 H new ATOM 0 HD3 PRO A 54 5.273 -4.105 -17.236 1.00 16.66 H new ATOM 833 N GLN A 55 9.173 -2.464 -18.279 1.00 16.66 N ATOM 834 CA GLN A 55 10.207 -1.492 -18.589 1.00 16.66 C ATOM 835 C GLN A 55 11.186 -1.477 -17.430 1.00 16.66 C ATOM 836 O GLN A 55 12.386 -1.265 -17.596 1.00 16.66 O ATOM 837 CB GLN A 55 9.601 -0.101 -18.777 1.00 16.66 C ATOM 838 CG GLN A 55 8.665 -0.108 -19.987 1.00 16.66 C ATOM 839 CD GLN A 55 8.169 1.305 -20.270 1.00 50.00 C ATOM 840 OE1 GLN A 55 7.000 1.678 -19.827 1.00 50.00 O flip ATOM 841 NE2 GLN A 55 8.868 2.094 -20.906 1.00 50.00 N flip ATOM 0 H GLN A 55 8.254 -2.065 -18.087 1.00 16.66 H new ATOM 0 HA GLN A 55 10.710 -1.764 -19.517 1.00 16.66 H new ATOM 0 HB2 GLN A 55 9.052 0.192 -17.882 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.392 0.635 -18.921 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.188 -0.500 -20.859 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.819 -0.769 -19.799 1.00 16.66 H new ATOM 0 HE21 GLN A 55 9.782 1.801 -21.252 1.00 50.00 H new ATOM 0 HE22 GLN A 55 8.533 3.040 -21.087 1.00 50.00 H new ATOM 850 N CYS A 56 10.633 -1.723 -16.246 1.00 16.66 N ATOM 851 CA CYS A 56 11.411 -1.764 -15.021 1.00 16.66 C ATOM 852 C CYS A 56 12.398 -2.930 -15.058 1.00 16.66 C ATOM 853 O CYS A 56 13.544 -2.807 -14.627 1.00 16.66 O ATOM 854 CB CYS A 56 10.473 -1.967 -13.832 1.00 16.66 C ATOM 855 SG CYS A 56 8.960 -0.925 -14.000 1.00 16.66 S ATOM 0 H CYS A 56 9.637 -1.898 -16.113 1.00 16.66 H new ATOM 0 HA CYS A 56 11.956 -0.825 -14.924 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.190 -3.017 -13.762 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.992 -1.715 -12.907 1.00 16.66 H new ATOM 0 HG CYS A 56 8.219 -1.062 -12.940 1.00 16.66 H new ATOM 860 N GLN A 57 11.928 -4.065 -15.571 1.00 16.66 N ATOM 861 CA GLN A 57 12.753 -5.265 -15.657 1.00 16.66 C ATOM 862 C GLN A 57 14.043 -4.990 -16.421 1.00 16.66 C ATOM 863 O GLN A 57 15.052 -5.666 -16.221 1.00 16.66 O ATOM 864 CB GLN A 57 11.973 -6.387 -16.344 1.00 25.00 C ATOM 865 CG GLN A 57 10.820 -6.833 -15.444 1.00 25.00 C ATOM 866 CD GLN A 57 9.992 -7.904 -16.147 1.00 50.00 C ATOM 867 OE1 GLN A 57 10.108 -8.082 -17.359 1.00 50.00 O ATOM 868 NE2 GLN A 57 9.157 -8.629 -15.455 1.00 50.00 N ATOM 0 H GLN A 57 10.981 -4.178 -15.933 1.00 16.66 H new ATOM 0 HA GLN A 57 13.014 -5.571 -14.644 1.00 16.66 H new ATOM 0 HB2 GLN A 57 11.587 -6.041 -17.303 1.00 25.00 H new ATOM 0 HB3 GLN A 57 12.633 -7.229 -16.551 1.00 25.00 H new ATOM 0 HG2 GLN A 57 11.211 -7.223 -14.504 1.00 25.00 H new ATOM 0 HG3 GLN A 57 10.190 -5.979 -15.197 1.00 25.00 H new ATOM 0 HE21 GLN A 57 9.063 -8.479 -14.450 1.00 50.00 H new ATOM 0 HE22 GLN A 57 8.598 -9.346 -15.918 1.00 50.00 H new ATOM 877 N SER A 58 14.005 -4.003 -17.302 1.00 25.00 N ATOM 878 CA SER A 58 15.182 -3.659 -18.085 1.00 25.00 C ATOM 879 C SER A 58 16.348 -3.283 -17.170 1.00 25.00 C ATOM 880 O SER A 58 17.509 -3.528 -17.500 1.00 25.00 O ATOM 881 CB SER A 58 14.864 -2.488 -19.016 1.00 50.00 C ATOM 882 OG SER A 58 13.739 -2.819 -19.817 1.00 50.00 O ATOM 0 H SER A 58 13.182 -3.431 -17.492 1.00 25.00 H new ATOM 0 HA SER A 58 15.467 -4.529 -18.677 1.00 25.00 H new ATOM 0 HB2 SER A 58 14.659 -1.590 -18.433 1.00 50.00 H new ATOM 0 HB3 SER A 58 15.724 -2.267 -19.649 1.00 50.00 H new ATOM 0 HG SER A 58 12.927 -2.454 -19.407 1.00 50.00 H new ATOM 888 N THR A 59 16.035 -2.672 -16.026 1.00 50.00 N ATOM 889 CA THR A 59 17.073 -2.252 -15.084 1.00 50.00 C ATOM 890 C THR A 59 17.261 -3.263 -13.948 1.00 50.00 C ATOM 891 O THR A 59 18.328 -3.859 -13.816 1.00 50.00 O ATOM 892 CB THR A 59 16.711 -0.883 -14.492 1.00 50.00 C ATOM 893 OG1 THR A 59 15.766 -0.242 -15.336 1.00 50.00 O ATOM 894 CG2 THR A 59 17.968 -0.013 -14.381 1.00 50.00 C ATOM 0 H THR A 59 15.082 -2.459 -15.732 1.00 50.00 H new ATOM 0 HA THR A 59 18.011 -2.189 -15.635 1.00 50.00 H new ATOM 0 HB THR A 59 16.284 -1.022 -13.499 1.00 50.00 H new ATOM 0 HG1 THR A 59 16.238 0.296 -16.006 1.00 50.00 H new ATOM 0 HG21 THR A 59 17.703 0.957 -13.960 1.00 50.00 H new ATOM 0 HG22 THR A 59 18.694 -0.504 -13.733 1.00 50.00 H new ATOM 0 HG23 THR A 59 18.402 0.127 -15.371 1.00 50.00 H new ATOM 902 N GLU A 60 16.229 -3.432 -13.118 1.00 50.00 N ATOM 903 CA GLU A 60 16.315 -4.353 -11.985 1.00 50.00 C ATOM 904 C GLU A 60 17.452 -3.947 -11.055 1.00 50.00 C ATOM 905 O GLU A 60 17.891 -4.735 -10.216 1.00 50.00 O ATOM 906 CB GLU A 60 16.542 -5.787 -12.469 1.00 50.00 C ATOM 907 CG GLU A 60 15.311 -6.266 -13.230 1.00 50.00 C ATOM 908 CD GLU A 60 15.510 -7.704 -13.701 1.00 50.00 C ATOM 909 OE1 GLU A 60 16.616 -8.201 -13.568 1.00 50.00 O ATOM 910 OE2 GLU A 60 14.555 -8.285 -14.186 1.00 50.00 O ATOM 0 H GLU A 60 15.335 -2.949 -13.208 1.00 50.00 H new ATOM 0 HA GLU A 60 15.371 -4.307 -11.442 1.00 50.00 H new ATOM 0 HB2 GLU A 60 17.421 -5.830 -13.113 1.00 50.00 H new ATOM 0 HB3 GLU A 60 16.736 -6.443 -11.620 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.431 -6.204 -12.589 1.00 50.00 H new ATOM 0 HG3 GLU A 60 15.128 -5.617 -14.086 1.00 50.00 H new ATOM 918 N ASP A 61 17.924 -2.713 -11.211 1.00 50.00 N ATOM 919 CA ASP A 61 19.014 -2.202 -10.383 1.00 50.00 C ATOM 920 C ASP A 61 20.052 -3.290 -10.115 1.00 50.00 C ATOM 921 O ASP A 61 21.018 -3.435 -10.864 1.00 50.00 O ATOM 922 CB ASP A 61 18.461 -1.685 -9.054 1.00 50.00 C ATOM 923 CG ASP A 61 17.583 -0.462 -9.294 1.00 50.00 C ATOM 924 OD1 ASP A 61 16.876 -0.075 -8.378 1.00 50.00 O ATOM 925 OD2 ASP A 61 17.630 0.070 -10.390 1.00 50.00 O ATOM 0 H ASP A 61 17.571 -2.050 -11.901 1.00 50.00 H new ATOM 0 HA ASP A 61 19.496 -1.386 -10.921 1.00 50.00 H new ATOM 0 HB2 ASP A 61 17.882 -2.467 -8.563 1.00 50.00 H new ATOM 0 HB3 ASP A 61 19.282 -1.428 -8.385 1.00 50.00 H new ATOM 931 N ALA A 62 19.844 -4.048 -9.044 1.00 50.00 N ATOM 932 CA ALA A 62 20.768 -5.119 -8.689 1.00 50.00 C ATOM 933 C ALA A 62 20.187 -5.981 -7.574 1.00 50.00 C ATOM 934 O ALA A 62 19.451 -5.446 -6.759 1.00 0.00 O ATOM 935 CB ALA A 62 22.104 -4.527 -8.236 1.00 50.00 C ATOM 936 OXT ALA A 62 20.485 -7.164 -7.548 1.00 0.00 O ATOM 0 H ALA A 62 19.051 -3.942 -8.411 1.00 50.00 H new ATOM 0 HA ALA A 62 20.927 -5.743 -9.569 1.00 50.00 H new ATOM 0 HB1 ALA A 62 22.789 -5.333 -7.973 1.00 50.00 H new ATOM 0 HB2 ALA A 62 22.533 -3.936 -9.045 1.00 50.00 H new ATOM 0 HB3 ALA A 62 21.943 -3.889 -7.367 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 2.983 -5.111 -4.109 1.00 0.00 N ATOM 944 CA ALA B 1 3.388 -4.288 -5.283 1.00 0.00 C ATOM 945 C ALA B 1 2.549 -3.020 -5.324 1.00 0.00 C ATOM 946 O ALA B 1 1.493 -2.937 -4.696 1.00 0.00 O ATOM 947 CB ALA B 1 3.175 -5.092 -6.569 1.00 0.00 C ATOM 0 H1 ALA B 1 3.532 -5.994 -4.098 1.00 0.00 H new ATOM 0 H2 ALA B 1 3.165 -4.580 -3.233 1.00 0.00 H new ATOM 0 H3 ALA B 1 1.969 -5.334 -4.175 1.00 0.00 H new ATOM 0 HA ALA B 1 4.441 -4.021 -5.197 1.00 0.00 H new ATOM 0 HB1 ALA B 1 3.471 -4.490 -7.428 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.779 -5.999 -6.536 1.00 0.00 H new ATOM 0 HB3 ALA B 1 2.123 -5.361 -6.660 1.00 0.00 H new ATOM 954 N ARG B 2 3.024 -2.036 -6.077 1.00 0.00 N ATOM 955 CA ARG B 2 2.309 -0.775 -6.207 1.00 0.00 C ATOM 956 C ARG B 2 1.221 -0.906 -7.270 1.00 0.00 C ATOM 957 O ARG B 2 1.155 -0.117 -8.212 1.00 0.00 O ATOM 958 CB ARG B 2 3.289 0.338 -6.582 1.00 0.00 C ATOM 959 CG ARG B 2 2.596 1.699 -6.484 1.00 0.00 C ATOM 960 CD ARG B 2 3.632 2.812 -6.654 1.00 0.00 C ATOM 961 NE ARG B 2 4.683 2.389 -7.577 1.00 0.00 N ATOM 962 CZ ARG B 2 5.828 1.870 -7.135 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.036 1.729 -5.853 1.00 0.00 N ATOM 964 NH2 ARG B 2 6.745 1.495 -7.985 1.00 0.00 N ATOM 0 H ARG B 2 3.896 -2.087 -6.604 1.00 0.00 H new ATOM 0 HA ARG B 2 1.841 -0.524 -5.255 1.00 0.00 H new ATOM 0 HB2 ARG B 2 4.153 0.312 -5.918 1.00 0.00 H new ATOM 0 HB3 ARG B 2 3.660 0.181 -7.595 1.00 0.00 H new ATOM 0 HG2 ARG B 2 1.827 1.783 -7.251 1.00 0.00 H new ATOM 0 HG3 ARG B 2 2.097 1.796 -5.520 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.149 3.714 -7.031 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.067 3.064 -5.687 1.00 0.00 H new ATOM 0 HE ARG B 2 4.537 2.493 -8.581 1.00 0.00 H new ATOM 0 HH11 ARG B 2 5.320 2.017 -5.186 1.00 0.00 H new ATOM 0 HH12 ARG B 2 6.914 1.331 -5.520 1.00 0.00 H new ATOM 0 HH21 ARG B 2 6.585 1.599 -8.987 1.00 0.00 H new ATOM 0 HH22 ARG B 2 7.622 1.098 -7.647 1.00 0.00 H new ATOM 977 N THR B 3 0.369 -1.913 -7.106 1.00 0.00 N ATOM 978 CA THR B 3 -0.717 -2.148 -8.049 1.00 0.00 C ATOM 979 C THR B 3 -1.739 -1.020 -7.951 1.00 0.00 C ATOM 980 O THR B 3 -2.017 -0.526 -6.859 1.00 0.00 O ATOM 981 CB THR B 3 -1.391 -3.486 -7.737 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.404 -4.508 -7.700 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.428 -3.822 -8.815 1.00 0.00 C ATOM 0 H THR B 3 0.410 -2.576 -6.332 1.00 0.00 H new ATOM 0 HA THR B 3 -0.313 -2.177 -9.061 1.00 0.00 H new ATOM 0 HB THR B 3 -1.893 -3.416 -6.772 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.483 -5.009 -6.861 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.900 -4.776 -8.581 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.187 -3.040 -8.846 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.936 -3.889 -9.785 1.00 0.00 H new HETATM 991 N M3L B 4 -2.291 -0.607 -9.094 1.00 0.00 N HETATM 992 CA M3L B 4 -3.274 0.473 -9.100 1.00 0.00 C HETATM 993 CB M3L B 4 -2.812 1.588 -10.063 1.00 0.00 C HETATM 994 CG M3L B 4 -3.073 2.980 -9.449 1.00 0.00 C HETATM 995 CD M3L B 4 -3.835 3.889 -10.436 1.00 0.00 C HETATM 996 CE M3L B 4 -2.849 4.772 -11.235 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.236 4.821 -12.687 1.00 0.00 N HETATM 998 C M3L B 4 -4.639 -0.066 -9.517 1.00 0.00 C HETATM 999 O M3L B 4 -4.925 -0.219 -10.703 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -3.061 3.470 -13.301 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -2.389 5.830 -13.398 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -4.652 5.226 -12.827 1.00 0.00 C HETATM 0 HM33 M3L B 4 -5.289 4.506 -12.313 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -4.793 6.214 -12.388 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -4.919 5.257 -13.883 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -2.540 6.812 -12.950 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -1.339 5.549 -13.312 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -2.671 5.865 -14.450 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -2.018 3.164 -13.215 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -3.694 2.750 -12.783 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -3.342 3.509 -14.353 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.649 2.873 -8.530 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -2.125 3.445 -9.179 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -2.840 5.781 -10.822 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -1.838 4.378 -11.136 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.422 3.278 -11.122 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -4.536 4.520 -9.890 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -1.750 1.473 -10.278 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.341 1.498 -11.012 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.361 0.890 -8.097 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.475 -0.363 -8.528 1.00 0.00 N ATOM 1023 CA GLN B 5 -6.804 -0.898 -8.798 1.00 0.00 C ATOM 1024 C GLN B 5 -7.728 0.201 -9.320 1.00 0.00 C ATOM 1025 O GLN B 5 -7.435 1.388 -9.186 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.388 -1.516 -7.517 1.00 0.00 C ATOM 1027 CG GLN B 5 -7.587 -3.022 -7.710 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.231 -3.719 -7.785 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -5.716 -3.999 -8.952 1.00 0.00 O flip ATOM 1030 NE2 GLN B 5 -5.621 -4.004 -6.755 1.00 0.00 N flip ATOM 0 H GLN B 5 -5.258 -0.243 -7.539 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.722 -1.671 -9.562 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -6.718 -1.333 -6.677 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -8.340 -1.042 -7.275 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -8.170 -3.430 -6.884 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -8.153 -3.209 -8.623 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -6.026 -3.784 -5.845 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -4.710 -4.460 -6.811 1.00 0.00 H new ATOM 1039 N THR B 6 -8.841 -0.208 -9.919 1.00 0.00 N ATOM 1040 CA THR B 6 -9.798 0.747 -10.463 1.00 0.00 C ATOM 1041 C THR B 6 -10.532 1.469 -9.339 1.00 0.00 C ATOM 1042 O THR B 6 -10.557 1.001 -8.201 1.00 0.00 O ATOM 1043 CB THR B 6 -10.810 0.020 -11.355 1.00 0.00 C ATOM 1044 OG1 THR B 6 -11.736 -0.683 -10.539 1.00 0.00 O ATOM 1045 CG2 THR B 6 -10.076 -0.966 -12.262 1.00 0.00 C ATOM 0 H THR B 6 -9.101 -1.187 -10.039 1.00 0.00 H new ATOM 0 HA THR B 6 -9.254 1.482 -11.056 1.00 0.00 H new ATOM 0 HB THR B 6 -11.343 0.746 -11.969 1.00 0.00 H new ATOM 0 HG1 THR B 6 -12.386 -1.148 -11.107 1.00 0.00 H new ATOM 0 HG21 THR B 6 -10.796 -1.483 -12.896 1.00 0.00 H new ATOM 0 HG22 THR B 6 -9.365 -0.426 -12.887 1.00 0.00 H new ATOM 0 HG23 THR B 6 -9.542 -1.694 -11.651 1.00 0.00 H new ATOM 1053 N ALA B 7 -11.124 2.615 -9.666 1.00 0.00 N ATOM 1054 CA ALA B 7 -11.853 3.407 -8.678 1.00 0.00 C ATOM 1055 C ALA B 7 -13.312 3.571 -9.087 1.00 0.00 C ATOM 1056 O ALA B 7 -13.720 3.128 -10.161 1.00 0.00 O ATOM 1057 CB ALA B 7 -11.204 4.785 -8.536 1.00 0.00 C ATOM 0 H ALA B 7 -11.114 3.015 -10.604 1.00 0.00 H new ATOM 0 HA ALA B 7 -11.815 2.884 -7.723 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -11.752 5.371 -7.798 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -10.170 4.668 -8.212 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -11.227 5.299 -9.497 1.00 0.00 H new ATOM 1063 N ARG B 8 -14.093 4.211 -8.221 1.00 0.00 N ATOM 1064 CA ARG B 8 -15.509 4.434 -8.492 1.00 0.00 C ATOM 1065 C ARG B 8 -16.247 3.106 -8.632 1.00 0.00 C ATOM 1066 O ARG B 8 -16.204 2.467 -9.683 1.00 0.00 O ATOM 1067 CB ARG B 8 -15.676 5.254 -9.775 1.00 0.00 C ATOM 1068 CG ARG B 8 -17.153 5.611 -9.969 1.00 0.00 C ATOM 1069 CD ARG B 8 -17.322 6.376 -11.283 1.00 0.00 C ATOM 1070 NE ARG B 8 -18.705 6.810 -11.441 1.00 0.00 N ATOM 1071 CZ ARG B 8 -19.069 7.593 -12.453 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -18.180 7.991 -13.323 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -20.314 7.962 -12.578 1.00 0.00 N ATOM 0 H ARG B 8 -13.770 4.583 -7.328 1.00 0.00 H new ATOM 0 HA ARG B 8 -15.935 4.984 -7.653 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -15.076 6.163 -9.718 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -15.313 4.686 -10.631 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -17.759 4.705 -9.982 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -17.505 6.217 -9.134 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -16.658 7.241 -11.296 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -17.035 5.741 -12.121 1.00 0.00 H new ATOM 0 HE ARG B 8 -19.406 6.508 -10.764 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -17.207 7.701 -13.227 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -18.459 8.591 -14.099 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -21.009 7.650 -11.900 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -20.593 8.562 -13.354 1.00 0.00 H new ATOM 1086 N LYS B 9 -16.932 2.702 -7.566 1.00 0.00 N ATOM 1087 CA LYS B 9 -17.685 1.453 -7.582 1.00 0.00 C ATOM 1088 C LYS B 9 -18.973 1.628 -8.378 1.00 0.00 C ATOM 1089 O LYS B 9 -19.644 2.653 -8.270 1.00 0.00 O ATOM 1090 CB LYS B 9 -18.018 1.026 -6.150 1.00 0.00 C ATOM 1091 CG LYS B 9 -18.606 -0.386 -6.162 1.00 0.00 C ATOM 1092 CD LYS B 9 -18.979 -0.795 -4.735 1.00 0.00 C ATOM 1093 CE LYS B 9 -19.419 -2.260 -4.722 1.00 0.00 C ATOM 1094 NZ LYS B 9 -18.232 -3.137 -4.930 1.00 0.00 N ATOM 0 H LYS B 9 -16.981 3.217 -6.687 1.00 0.00 H new ATOM 0 HA LYS B 9 -17.076 0.682 -8.054 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -17.120 1.052 -5.533 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -18.729 1.724 -5.707 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -19.487 -0.419 -6.803 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -17.883 -1.089 -6.576 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -18.126 -0.655 -4.071 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -19.782 -0.160 -4.362 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -19.899 -2.498 -3.773 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -20.157 -2.436 -5.505 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -18.452 -4.101 -4.609 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -17.987 -3.156 -5.941 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -17.427 -2.766 -4.386 1.00 0.00 H new ATOM 1107 N SER B 10 -19.308 0.628 -9.186 1.00 0.00 N ATOM 1108 CA SER B 10 -20.516 0.701 -10.001 1.00 0.00 C ATOM 1109 C SER B 10 -21.738 0.966 -9.130 1.00 0.00 C ATOM 1110 O SER B 10 -22.561 1.818 -9.451 1.00 0.00 O ATOM 1111 CB SER B 10 -20.709 -0.607 -10.767 1.00 0.00 C ATOM 1112 OG SER B 10 -21.766 -0.448 -11.705 1.00 0.00 O ATOM 0 H SER B 10 -18.769 -0.231 -9.294 1.00 0.00 H new ATOM 0 HA SER B 10 -20.403 1.523 -10.707 1.00 0.00 H new ATOM 0 HB2 SER B 10 -19.788 -0.880 -11.282 1.00 0.00 H new ATOM 0 HB3 SER B 10 -20.940 -1.417 -10.075 1.00 0.00 H new ATOM 0 HG SER B 10 -21.893 -1.284 -12.200 1.00 0.00 H new ATOM 1118 N THR B 11 -21.846 0.239 -8.023 1.00 0.00 N ATOM 1119 CA THR B 11 -22.972 0.407 -7.105 1.00 0.00 C ATOM 1120 C THR B 11 -24.256 0.773 -7.854 1.00 0.00 C ATOM 1121 O THR B 11 -24.930 -0.096 -8.406 1.00 0.00 O ATOM 1122 CB THR B 11 -22.646 1.495 -6.076 1.00 0.00 C ATOM 1123 OG1 THR B 11 -21.446 1.153 -5.397 1.00 0.00 O ATOM 1124 CG2 THR B 11 -23.789 1.613 -5.066 1.00 0.00 C ATOM 0 H THR B 11 -21.171 -0.471 -7.738 1.00 0.00 H new ATOM 0 HA THR B 11 -23.136 -0.543 -6.597 1.00 0.00 H new ATOM 0 HB THR B 11 -22.520 2.450 -6.586 1.00 0.00 H new ATOM 0 HG1 THR B 11 -21.233 1.847 -4.739 1.00 0.00 H new ATOM 0 HG21 THR B 11 -23.552 2.388 -4.337 1.00 0.00 H new ATOM 0 HG22 THR B 11 -24.710 1.875 -5.587 1.00 0.00 H new ATOM 0 HG23 THR B 11 -23.921 0.660 -4.553 1.00 0.00 H new ATOM 1132 N GLY B 12 -24.592 2.063 -7.861 1.00 0.00 N ATOM 1133 CA GLY B 12 -25.803 2.531 -8.536 1.00 0.00 C ATOM 1134 C GLY B 12 -25.503 3.005 -9.956 1.00 0.00 C ATOM 1135 O GLY B 12 -26.361 3.592 -10.617 1.00 0.00 O ATOM 0 H GLY B 12 -24.047 2.798 -7.410 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -26.538 1.726 -8.567 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -26.247 3.346 -7.965 1.00 0.00 H new ATOM 1139 N GLY B 13 -24.285 2.750 -10.417 1.00 0.00 N ATOM 1140 CA GLY B 13 -23.879 3.154 -11.759 1.00 0.00 C ATOM 1141 C GLY B 13 -24.699 2.428 -12.819 1.00 0.00 C ATOM 1142 O GLY B 13 -24.150 1.733 -13.673 1.00 0.00 O ATOM 0 H GLY B 13 -23.562 2.267 -9.884 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -24.004 4.231 -11.872 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -22.820 2.939 -11.903 1.00 0.00 H new ATOM 1146 N LYS B 14 -26.016 2.591 -12.753 1.00 0.00 N ATOM 1147 CA LYS B 14 -26.906 1.944 -13.710 1.00 0.00 C ATOM 1148 C LYS B 14 -26.517 2.324 -15.137 1.00 0.00 C ATOM 1149 O LYS B 14 -26.622 1.511 -16.054 1.00 0.00 O ATOM 1150 CB LYS B 14 -28.352 2.364 -13.435 1.00 0.00 C ATOM 1151 CG LYS B 14 -29.315 1.572 -14.331 1.00 0.00 C ATOM 1152 CD LYS B 14 -29.498 0.154 -13.778 1.00 0.00 C ATOM 1153 CE LYS B 14 -30.658 -0.533 -14.503 1.00 0.00 C ATOM 1154 NZ LYS B 14 -31.948 -0.073 -13.917 1.00 0.00 N ATOM 0 H LYS B 14 -26.488 3.162 -12.052 1.00 0.00 H new ATOM 0 HA LYS B 14 -26.817 0.863 -13.600 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -28.595 2.192 -12.386 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -28.469 3.432 -13.618 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -30.279 2.079 -14.381 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -28.925 1.527 -15.348 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -28.581 -0.420 -13.911 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -29.697 0.193 -12.707 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -30.625 -0.300 -15.567 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -30.569 -1.615 -14.411 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -32.585 -0.886 -13.798 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -31.772 0.367 -12.991 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -32.389 0.622 -14.552 1.00 0.00 H new ATOM 1167 N ALA B 15 -26.068 3.563 -15.314 1.00 0.00 N ATOM 1168 CA ALA B 15 -25.666 4.041 -16.635 1.00 0.00 C ATOM 1169 C ALA B 15 -24.421 4.916 -16.530 1.00 0.00 C ATOM 1170 O ALA B 15 -24.540 6.026 -16.039 1.00 0.00 O ATOM 1171 CB ALA B 15 -26.803 4.842 -17.269 1.00 0.00 C ATOM 1172 OXT ALA B 15 -23.366 4.463 -16.945 1.00 0.00 O ATOM 0 H ALA B 15 -25.973 4.250 -14.566 1.00 0.00 H new ATOM 0 HA ALA B 15 -25.439 3.178 -17.260 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -26.495 5.195 -18.253 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -27.683 4.207 -17.370 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -27.043 5.697 -16.636 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.563 -1.113 -12.852 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -1.648 -0.236 -22.750 1.00 0.00 ZN