USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=28 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 15 THR OG1 : rot -64:sc= -3.64! USER MOD Set 1.2: A 34 HIS : no HD1:sc= -18.1! C(o=-22!,f=-23!) USER MOD Set 2.1: A 29 CYS SG : rot -155:sc= -57.5! USER MOD Set 2.2: A 31 ASN : amide:sc= -6.18! C(o=-1.7e+02!,f=-1.8e+02!) USER MOD Set 2.3: A 33 TYR OH : rot 53:sc= -5.63! USER MOD Set 2.4: A 53 CYS SG : rot -60:sc= -50.5! USER MOD Set 2.5: A 56 CYS SG : rot -29:sc= -46.1! USER MOD Set 3.1: A 11 CYS SG : rot 171:sc= -41.9! USER MOD Set 3.2: A 13 CYS SG : rot -122:sc= -38.3! USER MOD Set 3.3: A 37 CYS SG : rot -129:sc= -39! USER MOD Single : A 1 GLY N :NH3+ 137:sc= -2.4! (180deg=-5.85!) USER MOD Single : A 5 SER OG : rot 180:sc= -0.283 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 165:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.929 USER MOD Single : A 30 GLN : amide:sc= 0.00989 X(o=0.0099,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -1.12 F(o=-4!,f=-1.1) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -2.18! USER MOD Single : A 55 GLN :FLIP amide:sc= -5.87! C(o=-6.7!,f=-5.9!) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 34:sc= 0.669 USER MOD Single : B 1 ALA N :NH3+ -110:sc= 0.103 (180deg=0) USER MOD Single : B 3 THR OG1 : rot 134:sc= -2.39! USER MOD Single : B 5 GLN : amide:sc= -2.24! C(o=-2.2!,f=-3.2!) USER MOD Single : B 6 THR OG1 : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ -123:sc= 0.413 (180deg=-0.566) USER MOD Single : B 10 SER OG : rot 180:sc= 0 USER MOD Single : B 11 THR OG1 : rot 97:sc= -0.465 USER MOD Single : B 14 LYS NZ :NH3+ -158:sc=-0.00952 (180deg=-0.531) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.150 13.801 -33.329 1.00 0.00 N ATOM 2 CA GLY A 1 -7.093 13.053 -32.450 1.00 0.00 C ATOM 3 C GLY A 1 -6.325 12.448 -31.279 1.00 0.00 C ATOM 4 O GLY A 1 -6.425 11.250 -31.010 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.366 13.595 -34.325 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.251 14.822 -33.157 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.174 13.509 -33.119 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.871 13.721 -32.082 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.590 12.267 -33.018 1.00 0.00 H new ATOM 9 N PRO A 2 -5.566 13.252 -30.585 1.00 0.00 N ATOM 10 CA PRO A 2 -4.760 12.793 -29.415 1.00 0.00 C ATOM 11 C PRO A 2 -5.637 12.200 -28.315 1.00 0.00 C ATOM 12 O PRO A 2 -6.724 12.705 -28.031 1.00 0.00 O ATOM 13 CB PRO A 2 -4.041 14.063 -28.931 1.00 0.00 C ATOM 14 CG PRO A 2 -4.787 15.208 -29.538 1.00 0.00 C ATOM 15 CD PRO A 2 -5.395 14.689 -30.838 1.00 0.00 C ATOM 0 HA PRO A 2 -4.068 11.995 -29.684 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.047 14.125 -27.843 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.997 14.066 -29.245 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.564 15.567 -28.863 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.119 16.048 -29.730 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.346 15.174 -31.058 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.739 14.872 -31.689 1.00 0.00 H new ATOM 23 N LEU A 3 -5.157 11.122 -27.699 1.00 0.00 N ATOM 24 CA LEU A 3 -5.901 10.462 -26.633 1.00 0.00 C ATOM 25 C LEU A 3 -5.529 11.051 -25.275 1.00 0.00 C ATOM 26 O LEU A 3 -6.017 10.600 -24.240 1.00 0.00 O ATOM 27 CB LEU A 3 -5.607 8.956 -26.632 1.00 0.00 C ATOM 28 CG LEU A 3 -5.901 8.350 -28.014 1.00 0.00 C ATOM 29 CD1 LEU A 3 -7.313 8.737 -28.468 1.00 0.00 C ATOM 30 CD2 LEU A 3 -4.874 8.852 -29.044 1.00 0.00 C ATOM 0 H LEU A 3 -4.260 10.690 -27.920 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.964 10.623 -26.812 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.564 8.783 -26.367 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.215 8.461 -25.874 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.831 7.265 -27.940 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.512 8.303 -29.448 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.042 8.361 -27.750 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.391 9.822 -28.529 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.093 8.416 -30.019 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.928 9.938 -29.112 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.872 8.558 -28.732 1.00 0.00 H new ATOM 42 N GLY A 4 -4.661 12.058 -25.286 1.00 50.00 N ATOM 43 CA GLY A 4 -4.229 12.699 -24.047 1.00 50.00 C ATOM 44 C GLY A 4 -4.247 14.219 -24.181 1.00 50.00 C ATOM 45 O GLY A 4 -4.408 14.751 -25.278 1.00 50.00 O ATOM 0 H GLY A 4 -4.245 12.446 -26.132 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -4.882 12.395 -23.229 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -3.223 12.365 -23.792 1.00 50.00 H new ATOM 49 N SER A 5 -4.080 14.908 -23.056 1.00 50.00 N ATOM 50 CA SER A 5 -4.078 16.368 -23.056 1.00 50.00 C ATOM 51 C SER A 5 -3.228 16.905 -21.907 1.00 50.00 C ATOM 52 O SER A 5 -2.023 16.659 -21.846 1.00 50.00 O ATOM 53 CB SER A 5 -5.509 16.894 -22.923 1.00 50.00 C ATOM 54 OG SER A 5 -5.491 18.314 -22.957 1.00 50.00 O ATOM 0 H SER A 5 -3.945 14.483 -22.139 1.00 50.00 H new ATOM 0 HA SER A 5 -3.652 16.710 -23.999 1.00 50.00 H new ATOM 0 HB2 SER A 5 -6.128 16.507 -23.733 1.00 50.00 H new ATOM 0 HB3 SER A 5 -5.951 16.546 -21.989 1.00 50.00 H new ATOM 0 HG SER A 5 -6.406 18.655 -22.874 1.00 50.00 H new ATOM 60 N ASP A 6 -3.863 17.642 -21.000 1.00 50.00 N ATOM 61 CA ASP A 6 -3.156 18.211 -19.857 1.00 50.00 C ATOM 62 C ASP A 6 -2.552 17.111 -18.990 1.00 50.00 C ATOM 63 O ASP A 6 -1.470 17.278 -18.426 1.00 50.00 O ATOM 64 CB ASP A 6 -4.114 19.060 -19.021 1.00 50.00 C ATOM 65 CG ASP A 6 -5.211 18.178 -18.435 1.00 50.00 C ATOM 66 OD1 ASP A 6 -5.439 17.111 -18.978 1.00 50.00 O ATOM 67 OD2 ASP A 6 -5.808 18.585 -17.451 1.00 50.00 O ATOM 0 H ASP A 6 -4.859 17.858 -21.033 1.00 50.00 H new ATOM 0 HA ASP A 6 -2.348 18.839 -20.232 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -3.568 19.557 -18.219 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -4.555 19.842 -19.639 1.00 50.00 H new ATOM 73 N THR A 7 -3.252 15.986 -18.889 1.00 50.00 N ATOM 74 CA THR A 7 -2.765 14.867 -18.088 1.00 50.00 C ATOM 75 C THR A 7 -1.768 14.036 -18.888 1.00 50.00 C ATOM 76 O THR A 7 -1.704 14.137 -20.113 1.00 50.00 O ATOM 77 CB THR A 7 -3.934 13.982 -17.652 1.00 50.00 C ATOM 78 OG1 THR A 7 -4.499 13.352 -18.795 1.00 50.00 O ATOM 79 CG2 THR A 7 -5.001 14.831 -16.954 1.00 50.00 C ATOM 0 H THR A 7 -4.149 15.825 -19.346 1.00 50.00 H new ATOM 0 HA THR A 7 -2.268 15.267 -17.205 1.00 50.00 H new ATOM 0 HB THR A 7 -3.572 13.224 -16.957 1.00 50.00 H new ATOM 0 HG1 THR A 7 -5.247 12.783 -18.518 1.00 50.00 H new ATOM 0 HG21 THR A 7 -5.830 14.193 -16.647 1.00 50.00 H new ATOM 0 HG22 THR A 7 -4.568 15.311 -16.076 1.00 50.00 H new ATOM 0 HG23 THR A 7 -5.366 15.594 -17.641 1.00 50.00 H new ATOM 87 N LYS A 8 -0.987 13.216 -18.188 1.00 25.00 N ATOM 88 CA LYS A 8 0.004 12.376 -18.852 1.00 25.00 C ATOM 89 C LYS A 8 -0.575 11.005 -19.169 1.00 25.00 C ATOM 90 O LYS A 8 -1.749 10.737 -18.918 1.00 25.00 O ATOM 91 CB LYS A 8 1.249 12.209 -17.977 1.00 50.00 C ATOM 92 CG LYS A 8 1.781 13.587 -17.541 1.00 50.00 C ATOM 93 CD LYS A 8 3.020 13.958 -18.363 1.00 50.00 C ATOM 94 CE LYS A 8 2.629 14.138 -19.831 1.00 50.00 C ATOM 95 NZ LYS A 8 3.708 14.875 -20.545 1.00 50.00 N ATOM 0 H LYS A 8 -1.021 13.116 -17.173 1.00 25.00 H new ATOM 0 HA LYS A 8 0.284 12.870 -19.782 1.00 25.00 H new ATOM 0 HB2 LYS A 8 1.008 11.610 -17.099 1.00 50.00 H new ATOM 0 HB3 LYS A 8 2.020 11.671 -18.528 1.00 50.00 H new ATOM 0 HG2 LYS A 8 1.007 14.343 -17.674 1.00 50.00 H new ATOM 0 HG3 LYS A 8 2.031 13.570 -16.480 1.00 50.00 H new ATOM 0 HD2 LYS A 8 3.461 14.878 -17.979 1.00 50.00 H new ATOM 0 HD3 LYS A 8 3.776 13.179 -18.271 1.00 50.00 H new ATOM 0 HE2 LYS A 8 2.468 13.166 -20.297 1.00 50.00 H new ATOM 0 HE3 LYS A 8 1.690 14.686 -19.904 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 3.443 14.998 -21.543 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 3.841 15.808 -20.105 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 4.595 14.335 -20.486 1.00 50.00 H new ATOM 108 N LEU A 9 0.260 10.149 -19.747 1.00 16.66 N ATOM 109 CA LEU A 9 -0.160 8.807 -20.129 1.00 16.66 C ATOM 110 C LEU A 9 0.443 7.756 -19.206 1.00 16.66 C ATOM 111 O LEU A 9 1.395 8.026 -18.473 1.00 16.66 O ATOM 112 CB LEU A 9 0.275 8.535 -21.560 1.00 25.00 C ATOM 113 CG LEU A 9 -0.104 9.732 -22.443 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.706 9.688 -23.737 1.00 50.00 C ATOM 115 CD2 LEU A 9 -1.600 9.673 -22.770 1.00 50.00 C ATOM 0 H LEU A 9 1.234 10.362 -19.962 1.00 16.66 H new ATOM 0 HA LEU A 9 -1.245 8.749 -20.047 1.00 16.66 H new ATOM 0 HB2 LEU A 9 1.351 8.366 -21.599 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.203 7.629 -21.931 1.00 25.00 H new ATOM 0 HG LEU A 9 0.114 10.659 -21.912 1.00 25.00 H new ATOM 0 HD11 LEU A 9 0.437 10.538 -24.364 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.769 9.733 -23.502 1.00 50.00 H new ATOM 0 HD13 LEU A 9 0.491 8.762 -24.270 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -1.869 10.523 -23.397 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -1.820 8.747 -23.300 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.176 9.707 -21.845 1.00 50.00 H new ATOM 127 N TYR A 10 -0.139 6.561 -19.234 1.00 25.00 N ATOM 128 CA TYR A 10 0.316 5.465 -18.387 1.00 25.00 C ATOM 129 C TYR A 10 0.883 4.317 -19.224 1.00 25.00 C ATOM 130 O TYR A 10 2.065 4.300 -19.566 1.00 25.00 O ATOM 131 CB TYR A 10 -0.882 4.983 -17.581 1.00 25.00 C ATOM 132 CG TYR A 10 -1.597 6.188 -17.026 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.920 7.083 -16.189 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.930 6.423 -17.357 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.575 8.200 -15.680 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.582 7.543 -16.849 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.909 8.432 -16.008 1.00 25.00 C ATOM 138 OH TYR A 10 -3.562 9.541 -15.508 1.00 25.00 O ATOM 0 H TYR A 10 -0.929 6.327 -19.836 1.00 25.00 H new ATOM 0 HA TYR A 10 1.115 5.811 -17.731 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.554 4.400 -18.211 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.557 4.329 -16.772 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.115 6.906 -15.937 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.456 5.738 -18.006 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.050 8.886 -15.032 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.615 7.726 -17.107 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.390 9.687 -16.011 1.00 25.00 H new ATOM 148 N CYS A 11 0.023 3.354 -19.523 1.00 16.66 N ATOM 149 CA CYS A 11 0.396 2.182 -20.285 1.00 16.66 C ATOM 150 C CYS A 11 1.403 2.506 -21.363 1.00 16.66 C ATOM 151 O CYS A 11 1.265 3.470 -22.115 1.00 16.66 O ATOM 152 CB CYS A 11 -0.863 1.571 -20.934 1.00 16.66 C ATOM 153 SG CYS A 11 -0.405 0.335 -22.213 1.00 16.66 S ATOM 0 H CYS A 11 -0.957 3.368 -19.240 1.00 16.66 H new ATOM 0 HA CYS A 11 0.856 1.472 -19.598 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.479 1.098 -20.169 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.465 2.360 -21.384 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.471 -0.294 -22.610 1.00 16.66 H new ATOM 158 N ILE A 12 2.405 1.647 -21.434 1.00 16.66 N ATOM 159 CA ILE A 12 3.455 1.761 -22.421 1.00 16.66 C ATOM 160 C ILE A 12 2.805 1.905 -23.791 1.00 16.66 C ATOM 161 O ILE A 12 3.461 2.146 -24.805 1.00 16.66 O ATOM 162 CB ILE A 12 4.308 0.489 -22.331 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.536 -0.695 -22.929 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.577 0.192 -20.847 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.412 -1.952 -22.921 1.00 50.00 C ATOM 0 H ILE A 12 2.510 0.850 -20.806 1.00 16.66 H new ATOM 0 HA ILE A 12 4.092 2.629 -22.252 1.00 16.66 H new ATOM 0 HB ILE A 12 5.241 0.632 -22.877 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.626 -0.873 -22.356 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.230 -0.462 -23.949 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.183 -0.710 -20.760 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.109 1.031 -20.399 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.630 0.044 -20.328 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.855 -2.786 -23.347 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.309 -1.774 -23.514 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.696 -2.191 -21.896 1.00 50.00 H new ATOM 177 N CYS A 13 1.490 1.742 -23.773 1.00 16.66 N ATOM 178 CA CYS A 13 0.654 1.824 -24.958 1.00 16.66 C ATOM 179 C CYS A 13 0.255 3.279 -25.246 1.00 16.66 C ATOM 180 O CYS A 13 -0.030 3.627 -26.390 1.00 16.66 O ATOM 181 CB CYS A 13 -0.594 0.966 -24.716 1.00 16.66 C ATOM 182 SG CYS A 13 -0.428 0.126 -23.090 1.00 16.66 S ATOM 0 H CYS A 13 0.967 1.546 -22.919 1.00 16.66 H new ATOM 0 HA CYS A 13 1.203 1.458 -25.825 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.489 1.589 -24.730 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.706 0.230 -25.512 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.496 -1.161 -23.258 1.00 16.66 H new ATOM 187 N LYS A 14 0.246 4.113 -24.200 1.00 16.66 N ATOM 188 CA LYS A 14 -0.104 5.538 -24.336 1.00 16.66 C ATOM 189 C LYS A 14 -1.620 5.767 -24.316 1.00 16.66 C ATOM 190 O LYS A 14 -2.232 5.969 -25.364 1.00 16.66 O ATOM 191 CB LYS A 14 0.472 6.112 -25.634 1.00 25.00 C ATOM 192 CG LYS A 14 1.995 5.960 -25.632 1.00 25.00 C ATOM 193 CD LYS A 14 2.575 6.631 -26.881 1.00 25.00 C ATOM 194 CE LYS A 14 4.087 6.380 -26.956 1.00 25.00 C ATOM 195 NZ LYS A 14 4.371 5.406 -28.048 1.00 25.00 N ATOM 0 H LYS A 14 0.477 3.829 -23.248 1.00 16.66 H new ATOM 0 HA LYS A 14 0.330 6.050 -23.477 1.00 16.66 H new ATOM 0 HB2 LYS A 14 0.046 5.594 -26.493 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.202 7.164 -25.730 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.415 6.413 -24.734 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.266 4.904 -25.614 1.00 25.00 H new ATOM 0 HD2 LYS A 14 2.088 6.239 -27.774 1.00 25.00 H new ATOM 0 HD3 LYS A 14 2.377 7.702 -26.854 1.00 25.00 H new ATOM 0 HE2 LYS A 14 4.614 7.316 -27.142 1.00 25.00 H new ATOM 0 HE3 LYS A 14 4.451 5.993 -26.004 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.395 5.234 -28.102 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 3.879 4.511 -27.852 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 4.037 5.793 -28.954 1.00 25.00 H new ATOM 208 N THR A 15 -2.222 5.751 -23.120 1.00 25.00 N ATOM 209 CA THR A 15 -3.668 5.974 -22.995 1.00 25.00 C ATOM 210 C THR A 15 -4.018 6.660 -21.668 1.00 25.00 C ATOM 211 O THR A 15 -3.353 6.440 -20.655 1.00 25.00 O ATOM 212 CB THR A 15 -4.406 4.636 -23.075 1.00 50.00 C ATOM 213 OG1 THR A 15 -4.091 3.864 -21.926 1.00 50.00 O ATOM 214 CG2 THR A 15 -3.980 3.884 -24.337 1.00 50.00 C ATOM 0 H THR A 15 -1.739 5.588 -22.237 1.00 25.00 H new ATOM 0 HA THR A 15 -3.976 6.625 -23.813 1.00 25.00 H new ATOM 0 HB THR A 15 -5.481 4.812 -23.115 1.00 50.00 H new ATOM 0 HG1 THR A 15 -3.134 3.651 -21.927 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.508 2.932 -24.389 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.222 4.482 -25.216 1.00 50.00 H new ATOM 0 HG23 THR A 15 -2.906 3.702 -24.307 1.00 50.00 H new ATOM 222 N PRO A 16 -5.059 7.464 -21.653 1.00 50.00 N ATOM 223 CA PRO A 16 -5.520 8.178 -20.419 1.00 50.00 C ATOM 224 C PRO A 16 -6.129 7.211 -19.402 1.00 50.00 C ATOM 225 O PRO A 16 -6.371 6.047 -19.718 1.00 50.00 O ATOM 226 CB PRO A 16 -6.574 9.164 -20.937 1.00 50.00 C ATOM 227 CG PRO A 16 -7.085 8.557 -22.200 1.00 50.00 C ATOM 228 CD PRO A 16 -5.912 7.790 -22.811 1.00 50.00 C ATOM 0 HA PRO A 16 -4.700 8.669 -19.895 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.377 9.300 -20.212 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -6.139 10.147 -21.119 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.924 7.890 -22.000 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.445 9.326 -22.883 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.248 6.890 -23.326 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.377 8.395 -23.543 1.00 50.00 H new ATOM 236 N TYR A 17 -6.360 7.687 -18.179 1.00 25.00 N ATOM 237 CA TYR A 17 -6.922 6.827 -17.149 1.00 25.00 C ATOM 238 C TYR A 17 -8.382 6.541 -17.422 1.00 25.00 C ATOM 239 O TYR A 17 -9.215 7.448 -17.431 1.00 25.00 O ATOM 240 CB TYR A 17 -6.820 7.476 -15.761 1.00 25.00 C ATOM 241 CG TYR A 17 -7.069 6.453 -14.658 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.270 5.084 -14.942 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.078 6.881 -13.328 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.479 4.174 -13.898 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.287 5.960 -12.293 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.488 4.612 -12.577 1.00 50.00 C ATOM 247 OH TYR A 17 -7.693 3.711 -11.551 1.00 50.00 O ATOM 0 H TYR A 17 -6.170 8.645 -17.885 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.347 5.901 -17.166 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.832 7.919 -15.635 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.545 8.286 -15.681 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.263 4.739 -15.965 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.923 7.925 -13.097 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.634 3.128 -14.119 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.292 6.298 -11.267 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.668 4.182 -10.692 1.00 50.00 H new ATOM 257 N ASP A 18 -8.687 5.275 -17.605 1.00 25.00 N ATOM 258 CA ASP A 18 -10.056 4.858 -17.833 1.00 25.00 C ATOM 259 C ASP A 18 -10.454 3.871 -16.754 1.00 25.00 C ATOM 260 O ASP A 18 -9.841 2.813 -16.614 1.00 25.00 O ATOM 261 CB ASP A 18 -10.199 4.208 -19.209 1.00 50.00 C ATOM 262 CG ASP A 18 -11.456 4.717 -19.910 1.00 50.00 C ATOM 263 OD1 ASP A 18 -12.522 4.198 -19.627 1.00 50.00 O ATOM 264 OD2 ASP A 18 -11.332 5.620 -20.722 1.00 50.00 O ATOM 0 H ASP A 18 -8.006 4.515 -17.601 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.708 5.731 -17.799 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.321 4.430 -19.816 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -10.248 3.124 -19.103 1.00 50.00 H new ATOM 270 N GLU A 19 -11.485 4.206 -16.002 1.00 25.00 N ATOM 271 CA GLU A 19 -11.948 3.319 -14.953 1.00 25.00 C ATOM 272 C GLU A 19 -12.349 1.988 -15.574 1.00 25.00 C ATOM 273 O GLU A 19 -12.851 1.090 -14.898 1.00 25.00 O ATOM 274 CB GLU A 19 -13.138 3.943 -14.236 1.00 50.00 C ATOM 275 CG GLU A 19 -12.703 5.251 -13.576 1.00 50.00 C ATOM 276 CD GLU A 19 -13.866 5.855 -12.795 1.00 50.00 C ATOM 277 OE1 GLU A 19 -13.635 6.809 -12.071 1.00 50.00 O ATOM 278 OE2 GLU A 19 -14.969 5.354 -12.933 1.00 50.00 O ATOM 0 H GLU A 19 -12.012 5.074 -16.096 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.151 3.157 -14.227 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.946 4.131 -14.944 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.526 3.255 -13.485 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.862 5.068 -12.908 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.360 5.954 -14.335 1.00 50.00 H new ATOM 286 N SER A 20 -12.091 1.878 -16.872 1.00 50.00 N ATOM 287 CA SER A 20 -12.387 0.662 -17.621 1.00 50.00 C ATOM 288 C SER A 20 -11.089 -0.085 -17.841 1.00 50.00 C ATOM 289 O SER A 20 -11.070 -1.265 -18.189 1.00 50.00 O ATOM 290 CB SER A 20 -13.012 1.010 -18.971 1.00 50.00 C ATOM 291 OG SER A 20 -14.341 1.473 -18.769 1.00 50.00 O ATOM 0 H SER A 20 -11.674 2.622 -17.431 1.00 50.00 H new ATOM 0 HA SER A 20 -13.093 0.047 -17.063 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.420 1.776 -19.472 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.015 0.134 -19.620 1.00 50.00 H new ATOM 0 HG SER A 20 -14.744 1.699 -19.633 1.00 50.00 H new ATOM 297 N LYS A 21 -10.006 0.638 -17.609 1.00 16.66 N ATOM 298 CA LYS A 21 -8.678 0.109 -17.742 1.00 16.66 C ATOM 299 C LYS A 21 -8.144 -0.085 -16.345 1.00 16.66 C ATOM 300 O LYS A 21 -8.221 0.819 -15.519 1.00 16.66 O ATOM 301 CB LYS A 21 -7.834 1.138 -18.497 1.00 16.66 C ATOM 302 CG LYS A 21 -6.853 0.438 -19.426 1.00 16.66 C ATOM 303 CD LYS A 21 -7.607 -0.198 -20.609 1.00 25.00 C ATOM 304 CE LYS A 21 -7.368 0.622 -21.882 1.00 50.00 C ATOM 305 NZ LYS A 21 -8.426 0.304 -22.882 1.00 50.00 N ATOM 0 H LYS A 21 -10.035 1.616 -17.321 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.658 -0.835 -18.286 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.483 1.798 -19.073 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.291 1.763 -17.788 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.117 1.152 -19.795 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.306 -0.329 -18.878 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -7.269 -1.224 -20.758 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.674 -0.243 -20.390 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -7.380 1.687 -21.649 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.384 0.397 -22.293 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -8.265 0.860 -23.746 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -8.394 -0.710 -23.111 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.359 0.540 -22.487 1.00 50.00 H new ATOM 318 N PHE A 22 -7.611 -1.252 -16.072 1.00 16.66 N ATOM 319 CA PHE A 22 -7.077 -1.506 -14.757 1.00 16.66 C ATOM 320 C PHE A 22 -5.587 -1.538 -14.847 1.00 16.66 C ATOM 321 O PHE A 22 -5.031 -1.859 -15.896 1.00 16.66 O ATOM 322 CB PHE A 22 -7.608 -2.789 -14.203 1.00 16.66 C ATOM 323 CG PHE A 22 -7.119 -3.892 -15.067 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.764 -4.154 -16.269 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.994 -4.615 -14.690 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.289 -5.155 -17.104 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.504 -5.613 -15.520 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.153 -5.890 -16.736 1.00 16.66 C ATOM 0 H PHE A 22 -7.536 -2.028 -16.730 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.385 -0.711 -14.077 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.271 -2.930 -13.176 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.698 -2.774 -14.182 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.633 -3.580 -16.553 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.502 -4.401 -13.753 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.793 -5.368 -18.035 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.627 -6.175 -15.233 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.777 -6.667 -17.385 1.00 16.66 H new ATOM 338 N TYR A 23 -4.934 -1.132 -13.783 1.00 16.66 N ATOM 339 CA TYR A 23 -3.503 -1.041 -13.826 1.00 16.66 C ATOM 340 C TYR A 23 -2.776 -1.760 -12.733 1.00 16.66 C ATOM 341 O TYR A 23 -3.323 -2.294 -11.769 1.00 16.66 O ATOM 342 CB TYR A 23 -3.101 0.409 -13.750 1.00 16.66 C ATOM 343 CG TYR A 23 -3.830 1.179 -14.791 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.183 1.453 -14.629 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.151 1.650 -15.903 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.853 2.190 -15.589 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.819 2.395 -16.854 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.175 2.667 -16.707 1.00 50.00 C ATOM 349 OH TYR A 23 -5.839 3.417 -17.658 1.00 50.00 O ATOM 0 H TYR A 23 -5.364 -0.866 -12.897 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.220 -1.524 -14.761 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.327 0.809 -12.761 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.025 0.508 -13.896 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.709 1.092 -13.757 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.100 1.434 -16.026 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.907 2.396 -15.470 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.286 2.768 -17.716 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.215 3.669 -18.370 1.00 50.00 H new ATOM 359 N ILE A 24 -1.495 -1.676 -12.946 1.00 16.66 N ATOM 360 CA ILE A 24 -0.474 -2.210 -12.068 1.00 16.66 C ATOM 361 C ILE A 24 0.680 -1.218 -12.115 1.00 16.66 C ATOM 362 O ILE A 24 1.092 -0.811 -13.207 1.00 16.66 O ATOM 363 CB ILE A 24 0.021 -3.591 -12.523 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.530 -3.516 -13.967 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.081 -4.654 -12.409 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.483 -2.805 -14.884 1.00 16.66 C ATOM 0 H ILE A 24 -1.108 -1.215 -13.770 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.878 -2.340 -11.064 1.00 16.66 H new ATOM 0 HB ILE A 24 0.838 -3.886 -11.864 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.481 -2.984 -13.992 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.718 -4.523 -14.341 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.693 -5.617 -12.740 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.407 -4.731 -11.372 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.927 -4.370 -13.035 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.091 -2.769 -15.900 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.426 -3.352 -14.878 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.650 -1.790 -14.523 1.00 16.66 H new ATOM 378 N GLY A 25 1.164 -0.780 -10.959 1.00 16.66 N ATOM 379 CA GLY A 25 2.226 0.216 -10.937 1.00 16.66 C ATOM 380 C GLY A 25 3.631 -0.372 -10.844 1.00 16.66 C ATOM 381 O GLY A 25 3.974 -1.074 -9.892 1.00 16.66 O ATOM 0 H GLY A 25 0.845 -1.092 -10.042 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.157 0.824 -11.839 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.066 0.883 -10.090 1.00 16.66 H new ATOM 385 N CYS A 26 4.456 -0.003 -11.822 1.00 16.66 N ATOM 386 CA CYS A 26 5.850 -0.392 -11.864 1.00 16.66 C ATOM 387 C CYS A 26 6.445 -0.105 -10.480 1.00 16.66 C ATOM 388 O CYS A 26 6.616 1.056 -10.112 1.00 16.66 O ATOM 389 CB CYS A 26 6.520 0.488 -12.944 1.00 16.66 C ATOM 390 SG CYS A 26 7.822 -0.406 -13.907 1.00 16.66 S ATOM 0 H CYS A 26 4.167 0.578 -12.609 1.00 16.66 H new ATOM 0 HA CYS A 26 5.995 -1.445 -12.103 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.756 0.854 -13.630 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.965 1.361 -12.467 1.00 16.66 H new ATOM 395 N ASP A 27 6.747 -1.148 -9.708 1.00 16.66 N ATOM 396 CA ASP A 27 7.305 -0.945 -8.374 1.00 16.66 C ATOM 397 C ASP A 27 8.636 -0.272 -8.514 1.00 16.66 C ATOM 398 O ASP A 27 9.030 0.576 -7.712 1.00 16.66 O ATOM 399 CB ASP A 27 7.478 -2.276 -7.641 1.00 25.00 C ATOM 400 CG ASP A 27 6.120 -2.829 -7.234 1.00 25.00 C ATOM 401 OD1 ASP A 27 5.140 -2.121 -7.397 1.00 25.00 O ATOM 402 OD2 ASP A 27 6.077 -3.954 -6.761 1.00 25.00 O ATOM 0 H ASP A 27 6.618 -2.123 -9.977 1.00 16.66 H new ATOM 0 HA ASP A 27 6.622 -0.327 -7.792 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.992 -2.990 -8.284 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.102 -2.136 -6.758 1.00 25.00 H new ATOM 408 N ARG A 28 9.319 -0.671 -9.562 1.00 16.66 N ATOM 409 CA ARG A 28 10.615 -0.140 -9.868 1.00 16.66 C ATOM 410 C ARG A 28 10.512 1.022 -10.855 1.00 16.66 C ATOM 411 O ARG A 28 11.271 1.986 -10.752 1.00 16.66 O ATOM 412 CB ARG A 28 11.476 -1.257 -10.445 1.00 16.66 C ATOM 413 CG ARG A 28 12.731 -0.657 -11.057 1.00 16.66 C ATOM 414 CD ARG A 28 13.494 -1.728 -11.829 1.00 50.00 C ATOM 415 NE ARG A 28 14.822 -1.242 -12.180 1.00 50.00 N ATOM 416 CZ ARG A 28 15.748 -1.036 -11.249 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.484 -1.290 -9.997 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.925 -0.586 -11.590 1.00 50.00 N ATOM 0 H ARG A 28 8.986 -1.373 -10.223 1.00 16.66 H new ATOM 0 HA ARG A 28 11.072 0.245 -8.956 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.743 -1.968 -9.663 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.917 -1.810 -11.200 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.465 0.164 -11.723 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.364 -0.240 -10.274 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.577 -2.632 -11.226 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.946 -1.996 -12.732 1.00 50.00 H new ATOM 0 HE ARG A 28 15.045 -1.057 -13.158 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.566 -1.647 -9.732 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.195 -1.132 -9.283 1.00 50.00 H new ATOM 0 HH21 ARG A 28 17.133 -0.393 -12.570 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.637 -0.427 -10.877 1.00 50.00 H new ATOM 431 N CYS A 29 9.600 0.933 -11.830 1.00 16.66 N ATOM 432 CA CYS A 29 9.480 1.997 -12.805 1.00 16.66 C ATOM 433 C CYS A 29 8.590 3.131 -12.275 1.00 16.66 C ATOM 434 O CYS A 29 8.781 4.291 -12.633 1.00 16.66 O ATOM 435 CB CYS A 29 8.940 1.441 -14.130 1.00 16.66 C ATOM 436 SG CYS A 29 8.448 -0.358 -13.992 1.00 16.66 S ATOM 0 H CYS A 29 8.955 0.153 -11.955 1.00 16.66 H new ATOM 0 HA CYS A 29 10.470 2.415 -12.986 1.00 16.66 H new ATOM 0 HB2 CYS A 29 8.078 2.029 -14.444 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.699 1.550 -14.904 1.00 16.66 H new ATOM 0 HG CYS A 29 8.509 -0.916 -15.165 1.00 16.66 H new ATOM 441 N GLN A 30 7.649 2.784 -11.393 1.00 16.66 N ATOM 442 CA GLN A 30 6.753 3.765 -10.773 1.00 16.66 C ATOM 443 C GLN A 30 5.586 4.205 -11.683 1.00 16.66 C ATOM 444 O GLN A 30 5.005 5.264 -11.450 1.00 16.66 O ATOM 445 CB GLN A 30 7.577 4.994 -10.322 1.00 16.66 C ATOM 446 CG GLN A 30 7.426 6.171 -11.305 1.00 16.66 C ATOM 447 CD GLN A 30 8.647 7.081 -11.221 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.829 7.787 -10.228 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.500 7.106 -12.207 1.00 16.66 N ATOM 0 H GLN A 30 7.487 1.824 -11.090 1.00 16.66 H new ATOM 0 HA GLN A 30 6.291 3.276 -9.915 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.253 5.305 -9.329 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.629 4.718 -10.243 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.312 5.794 -12.321 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.524 6.737 -11.072 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.347 6.521 -13.028 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.320 7.711 -12.157 1.00 16.66 H new ATOM 458 N ASN A 31 5.214 3.413 -12.701 1.00 16.66 N ATOM 459 CA ASN A 31 4.103 3.812 -13.563 1.00 16.66 C ATOM 460 C ASN A 31 3.145 2.670 -13.837 1.00 16.66 C ATOM 461 O ASN A 31 3.388 1.532 -13.444 1.00 16.66 O ATOM 462 CB ASN A 31 4.594 4.433 -14.841 1.00 16.66 C ATOM 463 CG ASN A 31 5.513 3.478 -15.585 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.172 2.316 -15.771 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.669 3.902 -16.021 1.00 50.00 N ATOM 0 H ASN A 31 5.652 2.523 -12.938 1.00 16.66 H new ATOM 0 HA ASN A 31 3.541 4.570 -13.018 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.745 4.695 -15.473 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.125 5.359 -14.620 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.291 3.265 -16.518 1.00 50.00 H new ATOM 0 HD22 ASN A 31 6.949 4.870 -15.864 1.00 50.00 H new ATOM 472 N TRP A 32 2.007 3.011 -14.440 1.00 16.66 N ATOM 473 CA TRP A 32 0.949 2.034 -14.671 1.00 16.66 C ATOM 474 C TRP A 32 0.619 1.733 -16.129 1.00 16.66 C ATOM 475 O TRP A 32 0.621 2.617 -16.982 1.00 16.66 O ATOM 476 CB TRP A 32 -0.312 2.623 -14.088 1.00 16.66 C ATOM 477 CG TRP A 32 0.094 3.897 -13.541 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.138 5.076 -14.168 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.618 4.082 -12.267 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.658 6.010 -13.296 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.975 5.422 -12.095 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.798 3.191 -11.247 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.514 5.854 -10.911 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.329 3.604 -10.074 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.696 4.929 -9.886 1.00 16.66 C ATOM 0 H TRP A 32 1.796 3.951 -14.775 1.00 16.66 H new ATOM 0 HA TRP A 32 1.302 1.103 -14.227 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.080 2.747 -14.851 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.731 1.977 -13.317 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.179 5.265 -15.183 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.789 6.998 -13.512 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.516 2.157 -11.378 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.791 6.889 -10.776 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.469 2.893 -9.273 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.123 5.243 -8.945 1.00 16.66 H new ATOM 496 N TYR A 33 0.223 0.492 -16.369 1.00 16.66 N ATOM 497 CA TYR A 33 -0.258 0.086 -17.696 1.00 16.66 C ATOM 498 C TYR A 33 -1.466 -0.830 -17.545 1.00 16.66 C ATOM 499 O TYR A 33 -1.671 -1.414 -16.478 1.00 16.66 O ATOM 500 CB TYR A 33 0.808 -0.670 -18.495 1.00 16.66 C ATOM 501 CG TYR A 33 2.152 -0.407 -17.900 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.916 0.686 -18.319 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.627 -1.259 -16.915 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.160 0.920 -17.747 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.866 -1.033 -16.344 1.00 16.66 C ATOM 506 CZ TYR A 33 4.643 0.062 -16.758 1.00 50.00 C ATOM 507 OH TYR A 33 5.876 0.302 -16.192 1.00 50.00 O ATOM 0 H TYR A 33 0.222 -0.253 -15.672 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.515 0.999 -18.233 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.596 -1.739 -18.484 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.791 -0.352 -19.537 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.540 1.347 -19.086 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.029 -2.099 -16.594 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.752 1.764 -18.067 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.237 -1.699 -15.579 1.00 16.66 H new ATOM 0 HH TYR A 33 5.910 1.224 -15.861 1.00 50.00 H new ATOM 517 N HIS A 34 -2.240 -0.992 -18.623 1.00 16.66 N ATOM 518 CA HIS A 34 -3.363 -1.900 -18.580 1.00 16.66 C ATOM 519 C HIS A 34 -2.777 -3.291 -18.544 1.00 16.66 C ATOM 520 O HIS A 34 -1.779 -3.568 -19.218 1.00 16.66 O ATOM 521 CB HIS A 34 -4.260 -1.744 -19.814 1.00 16.66 C ATOM 522 CG HIS A 34 -4.110 -0.352 -20.338 1.00 16.66 C ATOM 523 ND1 HIS A 34 -4.131 -0.052 -21.686 1.00 16.66 N ATOM 524 CD2 HIS A 34 -3.898 0.828 -19.692 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.934 1.272 -21.806 1.00 16.66 C ATOM 526 NE2 HIS A 34 -3.788 1.860 -20.617 1.00 16.66 N ATOM 0 H HIS A 34 -2.105 -0.512 -19.513 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.986 -1.695 -17.710 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -3.981 -2.469 -20.579 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.300 -1.940 -19.553 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -3.826 0.945 -18.621 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.898 1.796 -22.750 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -3.630 2.850 -20.428 1.00 16.66 H new ATOM 534 N GLY A 35 -3.350 -4.150 -17.744 1.00 16.66 N ATOM 535 CA GLY A 35 -2.810 -5.487 -17.625 1.00 16.66 C ATOM 536 C GLY A 35 -2.410 -6.051 -18.976 1.00 16.66 C ATOM 537 O GLY A 35 -1.310 -6.579 -19.132 1.00 16.66 O ATOM 0 H GLY A 35 -4.174 -3.959 -17.174 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.943 -5.472 -16.965 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.551 -6.139 -17.163 1.00 16.66 H new ATOM 541 N ARG A 36 -3.290 -5.932 -19.950 1.00 16.66 N ATOM 542 CA ARG A 36 -2.981 -6.434 -21.276 1.00 16.66 C ATOM 543 C ARG A 36 -2.086 -5.453 -21.997 1.00 16.66 C ATOM 544 O ARG A 36 -1.435 -5.806 -22.979 1.00 16.66 O ATOM 545 CB ARG A 36 -4.254 -6.727 -22.099 1.00 16.66 C ATOM 546 CG ARG A 36 -5.491 -6.098 -21.444 1.00 16.66 C ATOM 547 CD ARG A 36 -5.566 -4.616 -21.815 1.00 50.00 C ATOM 548 NE ARG A 36 -6.500 -3.919 -20.938 1.00 50.00 N ATOM 549 CZ ARG A 36 -7.812 -3.990 -21.134 1.00 50.00 C ATOM 550 NH1 ARG A 36 -8.288 -4.695 -22.125 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.627 -3.352 -20.337 1.00 50.00 N ATOM 0 H ARG A 36 -4.209 -5.500 -19.853 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.457 -7.383 -21.162 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.135 -6.337 -23.110 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.394 -7.804 -22.188 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.393 -6.613 -21.775 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.439 -6.211 -20.361 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -4.577 -4.164 -21.736 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -5.883 -4.510 -22.852 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.139 -3.367 -20.160 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.652 -5.192 -22.749 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.295 -4.749 -22.275 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -8.256 -2.799 -19.564 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.634 -3.407 -20.488 1.00 50.00 H new ATOM 564 N CYS A 37 -2.043 -4.217 -21.514 1.00 16.66 N ATOM 565 CA CYS A 37 -1.201 -3.234 -22.156 1.00 16.66 C ATOM 566 C CYS A 37 0.187 -3.818 -22.321 1.00 16.66 C ATOM 567 O CYS A 37 0.913 -3.490 -23.259 1.00 16.66 O ATOM 568 CB CYS A 37 -1.108 -1.942 -21.340 1.00 16.66 C ATOM 569 SG CYS A 37 -0.594 -0.565 -22.440 1.00 16.66 S ATOM 0 H CYS A 37 -2.567 -3.885 -20.704 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.640 -2.987 -23.123 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.072 -1.717 -20.883 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.390 -2.062 -20.529 1.00 16.66 H new ATOM 0 HG CYS A 37 0.414 0.061 -21.909 1.00 16.66 H new ATOM 574 N VAL A 38 0.542 -4.689 -21.385 1.00 16.66 N ATOM 575 CA VAL A 38 1.843 -5.335 -21.400 1.00 16.66 C ATOM 576 C VAL A 38 1.699 -6.843 -21.573 1.00 16.66 C ATOM 577 O VAL A 38 2.647 -7.599 -21.360 1.00 16.66 O ATOM 578 CB VAL A 38 2.580 -5.000 -20.111 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.575 -3.487 -19.949 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.875 -5.615 -18.901 1.00 16.66 C ATOM 0 H VAL A 38 -0.056 -4.963 -20.605 1.00 16.66 H new ATOM 0 HA VAL A 38 2.420 -4.965 -22.248 1.00 16.66 H new ATOM 0 HB VAL A 38 3.593 -5.398 -20.165 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.098 -3.218 -19.031 1.00 16.66 H new ATOM 0 HG12 VAL A 38 3.077 -3.028 -20.801 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.546 -3.130 -19.899 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.422 -5.361 -17.993 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.859 -5.225 -18.834 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.840 -6.699 -19.012 1.00 16.66 H new ATOM 590 N GLY A 39 0.508 -7.267 -21.984 1.00 16.66 N ATOM 591 CA GLY A 39 0.245 -8.685 -22.215 1.00 16.66 C ATOM 592 C GLY A 39 0.227 -9.477 -20.921 1.00 16.66 C ATOM 593 O GLY A 39 0.835 -10.545 -20.830 1.00 16.66 O ATOM 0 H GLY A 39 -0.287 -6.654 -22.163 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.713 -8.798 -22.723 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.008 -9.092 -22.879 1.00 16.66 H new ATOM 597 N ILE A 40 -0.458 -8.949 -19.922 1.00 16.66 N ATOM 598 CA ILE A 40 -0.533 -9.616 -18.630 1.00 16.66 C ATOM 599 C ILE A 40 -1.945 -10.111 -18.354 1.00 16.66 C ATOM 600 O ILE A 40 -2.896 -9.733 -19.038 1.00 16.66 O ATOM 601 CB ILE A 40 -0.093 -8.643 -17.530 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.936 -9.329 -16.626 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.299 -8.185 -16.701 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.041 -8.571 -15.309 1.00 16.66 C ATOM 0 H ILE A 40 -0.967 -8.067 -19.977 1.00 16.66 H new ATOM 0 HA ILE A 40 0.131 -10.480 -18.643 1.00 16.66 H new ATOM 0 HB ILE A 40 0.357 -7.765 -17.993 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.642 -10.362 -16.441 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.907 -9.358 -17.120 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.966 -7.495 -15.925 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.017 -7.683 -17.350 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.772 -9.051 -16.238 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.773 -9.059 -14.666 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.355 -7.546 -15.503 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.070 -8.565 -14.814 1.00 16.66 H new ATOM 616 N LEU A 41 -2.070 -10.947 -17.333 1.00 16.66 N ATOM 617 CA LEU A 41 -3.366 -11.477 -16.954 1.00 16.66 C ATOM 618 C LEU A 41 -4.290 -10.359 -16.523 1.00 16.66 C ATOM 619 O LEU A 41 -3.861 -9.231 -16.283 1.00 16.66 O ATOM 620 CB LEU A 41 -3.263 -12.487 -15.826 1.00 25.00 C ATOM 621 CG LEU A 41 -2.191 -13.531 -16.148 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.155 -14.584 -15.038 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.516 -14.209 -17.485 1.00 50.00 C ATOM 0 H LEU A 41 -1.293 -11.270 -16.757 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.768 -11.980 -17.833 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -3.017 -11.978 -14.894 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.225 -12.977 -15.678 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.220 -13.041 -16.218 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.392 -15.328 -15.267 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.920 -14.104 -14.088 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.127 -15.072 -14.967 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.751 -14.952 -17.712 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.488 -14.698 -17.418 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.540 -13.460 -18.276 1.00 50.00 H new ATOM 635 N GLN A 42 -5.561 -10.678 -16.438 1.00 16.66 N ATOM 636 CA GLN A 42 -6.545 -9.694 -16.041 1.00 16.66 C ATOM 637 C GLN A 42 -6.539 -9.520 -14.535 1.00 16.66 C ATOM 638 O GLN A 42 -6.369 -8.415 -14.020 1.00 16.66 O ATOM 639 CB GLN A 42 -7.929 -10.133 -16.486 1.00 16.66 C ATOM 640 CG GLN A 42 -8.879 -8.958 -16.326 1.00 16.66 C ATOM 641 CD GLN A 42 -8.746 -8.028 -17.527 1.00 25.00 C ATOM 642 OE1 GLN A 42 -7.709 -8.148 -18.311 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -9.606 -7.179 -17.758 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.938 -11.605 -16.637 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.292 -8.745 -16.514 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.906 -10.464 -17.524 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.269 -10.979 -15.889 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.905 -9.316 -16.242 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.653 -8.417 -15.407 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -10.414 -7.090 -17.142 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.511 -6.564 -18.566 1.00 25.00 H new ATOM 652 N SER A 43 -6.716 -10.630 -13.837 1.00 16.66 N ATOM 653 CA SER A 43 -6.720 -10.610 -12.390 1.00 16.66 C ATOM 654 C SER A 43 -5.330 -10.262 -11.895 1.00 16.66 C ATOM 655 O SER A 43 -5.146 -9.894 -10.737 1.00 16.66 O ATOM 656 CB SER A 43 -7.149 -11.971 -11.841 1.00 50.00 C ATOM 657 OG SER A 43 -8.503 -12.218 -12.200 1.00 50.00 O ATOM 0 H SER A 43 -6.858 -11.552 -14.251 1.00 16.66 H new ATOM 0 HA SER A 43 -7.430 -9.861 -12.041 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.506 -12.756 -12.240 1.00 50.00 H new ATOM 0 HB3 SER A 43 -7.039 -11.989 -10.757 1.00 50.00 H new ATOM 0 HG SER A 43 -8.780 -13.091 -11.851 1.00 50.00 H new ATOM 663 N GLU A 44 -4.354 -10.383 -12.794 1.00 16.66 N ATOM 664 CA GLU A 44 -2.970 -10.094 -12.453 1.00 16.66 C ATOM 665 C GLU A 44 -2.885 -8.843 -11.616 1.00 16.66 C ATOM 666 O GLU A 44 -1.906 -8.617 -10.923 1.00 16.66 O ATOM 667 CB GLU A 44 -2.132 -9.911 -13.718 1.00 16.66 C ATOM 668 CG GLU A 44 -0.998 -10.948 -13.753 1.00 16.66 C ATOM 669 CD GLU A 44 0.125 -10.533 -12.809 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.921 -11.387 -12.457 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.176 -9.366 -12.456 1.00 50.00 O ATOM 0 H GLU A 44 -4.500 -10.678 -13.759 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.580 -10.938 -11.883 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.762 -10.020 -14.600 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.716 -8.904 -13.746 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.382 -11.927 -13.465 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.613 -11.042 -14.768 1.00 16.66 H new ATOM 679 N ALA A 45 -3.910 -8.030 -11.695 1.00 16.66 N ATOM 680 CA ALA A 45 -3.941 -6.803 -10.944 1.00 16.66 C ATOM 681 C ALA A 45 -4.114 -7.084 -9.443 1.00 16.66 C ATOM 682 O ALA A 45 -3.417 -6.499 -8.617 1.00 16.66 O ATOM 683 CB ALA A 45 -5.084 -5.936 -11.484 1.00 25.00 C ATOM 0 H ALA A 45 -4.734 -8.198 -12.273 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.996 -6.272 -11.060 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.125 -5.000 -10.927 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.912 -5.724 -12.539 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.029 -6.467 -11.370 1.00 25.00 H new ATOM 689 N GLU A 46 -5.055 -7.964 -9.086 1.00 16.66 N ATOM 690 CA GLU A 46 -5.304 -8.275 -7.670 1.00 16.66 C ATOM 691 C GLU A 46 -4.470 -9.437 -7.115 1.00 16.66 C ATOM 692 O GLU A 46 -4.002 -9.381 -5.978 1.00 16.66 O ATOM 693 CB GLU A 46 -6.793 -8.569 -7.451 1.00 25.00 C ATOM 694 CG GLU A 46 -7.287 -9.611 -8.466 1.00 25.00 C ATOM 695 CD GLU A 46 -7.969 -8.920 -9.643 1.00 25.00 C ATOM 696 OE1 GLU A 46 -7.653 -7.770 -9.895 1.00 50.00 O ATOM 697 OE2 GLU A 46 -8.799 -9.553 -10.272 1.00 50.00 O ATOM 0 H GLU A 46 -5.650 -8.468 -9.744 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.993 -7.387 -7.119 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -6.953 -8.935 -6.437 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.371 -7.650 -7.553 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.448 -10.208 -8.822 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -7.984 -10.297 -7.984 1.00 25.00 H new ATOM 705 N LEU A 47 -4.340 -10.503 -7.887 1.00 16.66 N ATOM 706 CA LEU A 47 -3.621 -11.699 -7.433 1.00 16.66 C ATOM 707 C LEU A 47 -2.191 -11.417 -6.999 1.00 16.66 C ATOM 708 O LEU A 47 -1.637 -12.147 -6.177 1.00 16.66 O ATOM 709 CB LEU A 47 -3.619 -12.750 -8.543 1.00 16.66 C ATOM 710 CG LEU A 47 -3.246 -12.076 -9.867 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.750 -11.721 -9.881 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.591 -12.994 -11.049 1.00 16.66 C ATOM 0 H LEU A 47 -4.720 -10.572 -8.831 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.150 -12.066 -6.554 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.907 -13.542 -8.310 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.601 -13.217 -8.622 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.822 -11.156 -9.965 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.498 -11.243 -10.828 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.530 -11.039 -9.060 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.159 -12.630 -9.765 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.320 -12.502 -11.983 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.037 -13.928 -10.958 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.661 -13.204 -11.046 1.00 16.66 H new ATOM 724 N ILE A 48 -1.588 -10.384 -7.547 1.00 16.66 N ATOM 725 CA ILE A 48 -0.215 -10.066 -7.192 1.00 16.66 C ATOM 726 C ILE A 48 -0.177 -9.214 -5.948 1.00 16.66 C ATOM 727 O ILE A 48 -1.206 -8.772 -5.434 1.00 16.66 O ATOM 728 CB ILE A 48 0.494 -9.307 -8.313 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.456 -8.263 -8.881 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.939 -10.257 -9.428 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.416 -7.004 -8.042 1.00 25.00 C ATOM 0 H ILE A 48 -2.015 -9.757 -8.229 1.00 16.66 H new ATOM 0 HA ILE A 48 0.297 -11.013 -7.020 1.00 16.66 H new ATOM 0 HB ILE A 48 1.383 -8.827 -7.903 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.180 -8.031 -9.910 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.471 -8.660 -8.905 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.440 -9.689 -10.212 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.626 -10.999 -9.021 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.068 -10.761 -9.846 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.101 -6.266 -8.460 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.715 -7.238 -7.020 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.596 -6.600 -8.040 1.00 25.00 H new ATOM 743 N ASP A 49 1.026 -9.014 -5.467 1.00 25.00 N ATOM 744 CA ASP A 49 1.249 -8.242 -4.272 1.00 25.00 C ATOM 745 C ASP A 49 2.703 -7.797 -4.235 1.00 25.00 C ATOM 746 O ASP A 49 3.236 -7.403 -3.198 1.00 25.00 O ATOM 747 CB ASP A 49 0.916 -9.128 -3.091 1.00 25.00 C ATOM 748 CG ASP A 49 1.118 -8.375 -1.780 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.328 -7.174 -1.834 1.00 50.00 O ATOM 750 OD2 ASP A 49 1.060 -9.011 -0.740 1.00 50.00 O ATOM 0 H ASP A 49 1.876 -9.382 -5.894 1.00 25.00 H new ATOM 0 HA ASP A 49 0.624 -7.350 -4.245 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.117 -9.469 -3.165 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.547 -10.017 -3.107 1.00 25.00 H new ATOM 756 N GLU A 50 3.319 -7.869 -5.405 1.00 16.66 N ATOM 757 CA GLU A 50 4.699 -7.489 -5.597 1.00 16.66 C ATOM 758 C GLU A 50 4.906 -7.286 -7.084 1.00 16.66 C ATOM 759 O GLU A 50 5.962 -7.602 -7.635 1.00 16.66 O ATOM 760 CB GLU A 50 5.631 -8.586 -5.076 1.00 50.00 C ATOM 761 CG GLU A 50 5.363 -9.888 -5.834 1.00 50.00 C ATOM 762 CD GLU A 50 6.174 -11.024 -5.220 1.00 50.00 C ATOM 763 OE1 GLU A 50 5.958 -12.159 -5.614 1.00 50.00 O ATOM 764 OE2 GLU A 50 6.999 -10.743 -4.366 1.00 50.00 O ATOM 0 H GLU A 50 2.863 -8.198 -6.256 1.00 16.66 H new ATOM 0 HA GLU A 50 4.926 -6.575 -5.048 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.671 -8.286 -5.205 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.472 -8.736 -4.008 1.00 50.00 H new ATOM 0 HG2 GLU A 50 4.300 -10.128 -5.798 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.627 -9.768 -6.885 1.00 50.00 H new ATOM 772 N TYR A 51 3.863 -6.769 -7.734 1.00 16.66 N ATOM 773 CA TYR A 51 3.904 -6.542 -9.159 1.00 16.66 C ATOM 774 C TYR A 51 4.905 -5.480 -9.511 1.00 16.66 C ATOM 775 O TYR A 51 5.082 -4.492 -8.803 1.00 16.66 O ATOM 776 CB TYR A 51 2.549 -6.090 -9.692 1.00 16.66 C ATOM 777 CG TYR A 51 2.761 -5.575 -11.097 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.170 -4.249 -11.295 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.586 -6.424 -12.194 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.397 -3.771 -12.590 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.813 -5.944 -13.489 1.00 16.66 C ATOM 782 CZ TYR A 51 3.218 -4.621 -13.688 1.00 16.66 C ATOM 783 OH TYR A 51 3.428 -4.154 -14.969 1.00 16.66 O ATOM 0 H TYR A 51 2.985 -6.503 -7.287 1.00 16.66 H new ATOM 0 HA TYR A 51 4.185 -7.493 -9.612 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.841 -6.919 -9.690 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.128 -5.310 -9.057 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.310 -3.595 -10.447 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.276 -7.448 -12.043 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.710 -2.749 -12.742 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.675 -6.598 -14.337 1.00 16.66 H new ATOM 0 HH TYR A 51 3.260 -4.875 -15.612 1.00 16.66 H new ATOM 793 N VAL A 52 5.509 -5.684 -10.654 1.00 16.66 N ATOM 794 CA VAL A 52 6.461 -4.743 -11.187 1.00 16.66 C ATOM 795 C VAL A 52 6.177 -4.552 -12.651 1.00 16.66 C ATOM 796 O VAL A 52 5.564 -5.406 -13.291 1.00 16.66 O ATOM 797 CB VAL A 52 7.894 -5.209 -10.998 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.825 -4.040 -11.360 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.097 -5.642 -9.535 1.00 50.00 C ATOM 0 H VAL A 52 5.355 -6.505 -11.240 1.00 16.66 H new ATOM 0 HA VAL A 52 6.355 -3.803 -10.646 1.00 16.66 H new ATOM 0 HB VAL A 52 8.118 -6.062 -11.639 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.863 -4.348 -11.233 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.658 -3.749 -12.397 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.616 -3.193 -10.707 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.124 -5.978 -9.394 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.897 -4.798 -8.875 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.413 -6.457 -9.299 1.00 50.00 H new ATOM 809 N CYS A 53 6.616 -3.438 -13.184 1.00 16.66 N ATOM 810 CA CYS A 53 6.397 -3.150 -14.548 1.00 16.66 C ATOM 811 C CYS A 53 7.389 -3.885 -15.378 1.00 16.66 C ATOM 812 O CYS A 53 8.443 -4.296 -14.899 1.00 16.66 O ATOM 813 CB CYS A 53 6.513 -1.666 -14.804 1.00 16.66 C ATOM 814 SG CYS A 53 8.080 -0.972 -14.085 1.00 16.66 S ATOM 0 H CYS A 53 7.130 -2.720 -12.674 1.00 16.66 H new ATOM 0 HA CYS A 53 5.390 -3.469 -14.816 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.489 -1.478 -15.877 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.654 -1.153 -14.371 1.00 16.66 H new ATOM 0 HG CYS A 53 8.092 -1.169 -12.800 1.00 16.66 H new ATOM 819 N PRO A 54 7.076 -4.064 -16.601 1.00 16.66 N ATOM 820 CA PRO A 54 7.952 -4.780 -17.527 1.00 16.66 C ATOM 821 C PRO A 54 9.042 -3.863 -18.055 1.00 16.66 C ATOM 822 O PRO A 54 10.135 -4.309 -18.406 1.00 16.66 O ATOM 823 CB PRO A 54 6.960 -5.206 -18.573 1.00 16.66 C ATOM 824 CG PRO A 54 6.049 -4.050 -18.701 1.00 16.66 C ATOM 825 CD PRO A 54 5.841 -3.594 -17.271 1.00 16.66 C ATOM 0 HA PRO A 54 8.510 -5.615 -17.104 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.452 -5.432 -19.519 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.423 -6.105 -18.270 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.487 -3.261 -19.313 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.107 -4.333 -19.172 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.729 -2.512 -17.202 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.947 -4.036 -16.830 1.00 16.66 H new ATOM 833 N GLN A 55 8.748 -2.567 -18.053 1.00 16.66 N ATOM 834 CA GLN A 55 9.727 -1.581 -18.476 1.00 16.66 C ATOM 835 C GLN A 55 10.809 -1.505 -17.419 1.00 16.66 C ATOM 836 O GLN A 55 11.990 -1.331 -17.721 1.00 16.66 O ATOM 837 CB GLN A 55 9.077 -0.207 -18.650 1.00 16.66 C ATOM 838 CG GLN A 55 8.106 -0.247 -19.827 1.00 16.66 C ATOM 839 CD GLN A 55 7.425 1.108 -19.985 1.00 50.00 C ATOM 840 OE1 GLN A 55 6.932 1.451 -21.144 1.00 50.00 O flip ATOM 841 NE2 GLN A 55 7.347 1.880 -19.028 1.00 50.00 N flip ATOM 0 H GLN A 55 7.849 -2.181 -17.766 1.00 16.66 H new ATOM 0 HA GLN A 55 10.149 -1.877 -19.437 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.549 0.075 -17.739 1.00 16.66 H new ATOM 0 HB3 GLN A 55 9.842 0.550 -18.822 1.00 16.66 H new ATOM 0 HG2 GLN A 55 8.640 -0.504 -20.742 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.358 -1.023 -19.666 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.733 1.611 -18.123 1.00 50.00 H new ATOM 0 HE22 GLN A 55 6.897 2.788 -19.141 1.00 50.00 H new ATOM 850 N CYS A 56 10.384 -1.658 -16.167 1.00 16.66 N ATOM 851 CA CYS A 56 11.312 -1.628 -15.052 1.00 16.66 C ATOM 852 C CYS A 56 12.200 -2.870 -15.088 1.00 16.66 C ATOM 853 O CYS A 56 13.402 -2.796 -14.829 1.00 16.66 O ATOM 854 CB CYS A 56 10.555 -1.573 -13.715 1.00 16.66 C ATOM 855 SG CYS A 56 8.815 -1.000 -13.944 1.00 16.66 S ATOM 0 H CYS A 56 9.409 -1.803 -15.906 1.00 16.66 H new ATOM 0 HA CYS A 56 11.929 -0.734 -15.139 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.556 -2.561 -13.255 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.073 -0.902 -13.030 1.00 16.66 H new ATOM 0 HG CYS A 56 8.750 -0.212 -14.976 1.00 16.66 H new ATOM 860 N GLN A 57 11.600 -4.010 -15.424 1.00 16.66 N ATOM 861 CA GLN A 57 12.343 -5.264 -15.502 1.00 16.66 C ATOM 862 C GLN A 57 13.515 -5.128 -16.466 1.00 16.66 C ATOM 863 O GLN A 57 14.474 -5.897 -16.409 1.00 16.66 O ATOM 864 CB GLN A 57 11.428 -6.402 -15.960 1.00 25.00 C ATOM 865 CG GLN A 57 10.450 -6.752 -14.837 1.00 25.00 C ATOM 866 CD GLN A 57 9.461 -7.809 -15.317 1.00 50.00 C ATOM 867 OE1 GLN A 57 9.315 -8.024 -16.519 1.00 50.00 O ATOM 868 NE2 GLN A 57 8.770 -8.487 -14.441 1.00 50.00 N ATOM 0 H GLN A 57 10.608 -4.091 -15.645 1.00 16.66 H new ATOM 0 HA GLN A 57 12.725 -5.496 -14.508 1.00 16.66 H new ATOM 0 HB2 GLN A 57 10.880 -6.105 -16.855 1.00 25.00 H new ATOM 0 HB3 GLN A 57 12.022 -7.277 -16.225 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.997 -7.121 -13.969 1.00 25.00 H new ATOM 0 HG3 GLN A 57 9.914 -5.858 -14.519 1.00 25.00 H new ATOM 0 HE21 GLN A 57 8.893 -8.307 -13.445 1.00 50.00 H new ATOM 0 HE22 GLN A 57 8.107 -9.197 -14.753 1.00 50.00 H new ATOM 877 N SER A 58 13.430 -4.150 -17.354 1.00 25.00 N ATOM 878 CA SER A 58 14.493 -3.929 -18.322 1.00 25.00 C ATOM 879 C SER A 58 15.841 -3.829 -17.613 1.00 25.00 C ATOM 880 O SER A 58 16.880 -4.136 -18.200 1.00 25.00 O ATOM 881 CB SER A 58 14.228 -2.643 -19.105 1.00 50.00 C ATOM 882 OG SER A 58 15.186 -2.525 -20.151 1.00 50.00 O ATOM 0 H SER A 58 12.645 -3.503 -17.425 1.00 25.00 H new ATOM 0 HA SER A 58 14.516 -4.772 -19.012 1.00 25.00 H new ATOM 0 HB2 SER A 58 13.220 -2.657 -19.519 1.00 50.00 H new ATOM 0 HB3 SER A 58 14.288 -1.780 -18.442 1.00 50.00 H new ATOM 0 HG SER A 58 15.019 -1.702 -20.657 1.00 50.00 H new ATOM 888 N THR A 59 15.824 -3.390 -16.353 1.00 50.00 N ATOM 889 CA THR A 59 17.063 -3.250 -15.589 1.00 50.00 C ATOM 890 C THR A 59 16.968 -3.919 -14.214 1.00 50.00 C ATOM 891 O THR A 59 17.994 -4.200 -13.595 1.00 50.00 O ATOM 892 CB THR A 59 17.394 -1.764 -15.408 1.00 50.00 C ATOM 893 OG1 THR A 59 18.151 -1.591 -14.218 1.00 50.00 O ATOM 894 CG2 THR A 59 16.100 -0.952 -15.316 1.00 50.00 C ATOM 0 H THR A 59 14.978 -3.129 -15.846 1.00 50.00 H new ATOM 0 HA THR A 59 17.853 -3.748 -16.151 1.00 50.00 H new ATOM 0 HB THR A 59 17.974 -1.416 -16.263 1.00 50.00 H new ATOM 0 HG1 THR A 59 18.726 -2.373 -14.079 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.341 0.103 -15.187 1.00 50.00 H new ATOM 0 HG22 THR A 59 15.522 -1.083 -16.231 1.00 50.00 H new ATOM 0 HG23 THR A 59 15.514 -1.297 -14.464 1.00 50.00 H new ATOM 902 N GLU A 60 15.750 -4.169 -13.728 1.00 50.00 N ATOM 903 CA GLU A 60 15.588 -4.798 -12.416 1.00 50.00 C ATOM 904 C GLU A 60 16.571 -4.197 -11.415 1.00 50.00 C ATOM 905 O GLU A 60 17.157 -3.143 -11.664 1.00 50.00 O ATOM 906 CB GLU A 60 15.833 -6.306 -12.511 1.00 50.00 C ATOM 907 CG GLU A 60 14.726 -6.956 -13.336 1.00 50.00 C ATOM 908 CD GLU A 60 14.930 -8.467 -13.384 1.00 50.00 C ATOM 909 OE1 GLU A 60 14.039 -9.151 -13.859 1.00 50.00 O ATOM 910 OE2 GLU A 60 15.975 -8.918 -12.944 1.00 50.00 O ATOM 0 H GLU A 60 14.879 -3.951 -14.211 1.00 50.00 H new ATOM 0 HA GLU A 60 14.567 -4.618 -12.079 1.00 50.00 H new ATOM 0 HB2 GLU A 60 16.803 -6.498 -12.970 1.00 50.00 H new ATOM 0 HB3 GLU A 60 15.861 -6.743 -11.513 1.00 50.00 H new ATOM 0 HG2 GLU A 60 13.754 -6.726 -12.901 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.727 -6.548 -14.347 1.00 50.00 H new ATOM 918 N ASP A 61 16.756 -4.876 -10.289 1.00 50.00 N ATOM 919 CA ASP A 61 17.680 -4.396 -9.269 1.00 50.00 C ATOM 920 C ASP A 61 19.050 -4.133 -9.884 1.00 50.00 C ATOM 921 O ASP A 61 19.737 -3.182 -9.512 1.00 50.00 O ATOM 922 CB ASP A 61 17.810 -5.430 -8.150 1.00 50.00 C ATOM 923 CG ASP A 61 18.591 -4.839 -6.981 1.00 50.00 C ATOM 924 OD1 ASP A 61 18.916 -5.585 -6.072 1.00 50.00 O ATOM 925 OD2 ASP A 61 18.855 -3.648 -7.014 1.00 50.00 O ATOM 0 H ASP A 61 16.284 -5.751 -10.061 1.00 50.00 H new ATOM 0 HA ASP A 61 17.290 -3.466 -8.855 1.00 50.00 H new ATOM 0 HB2 ASP A 61 16.821 -5.743 -7.816 1.00 50.00 H new ATOM 0 HB3 ASP A 61 18.316 -6.320 -8.523 1.00 50.00 H new ATOM 931 N ALA A 62 19.437 -4.982 -10.831 1.00 50.00 N ATOM 932 CA ALA A 62 20.725 -4.835 -11.498 1.00 50.00 C ATOM 933 C ALA A 62 20.936 -3.388 -11.934 1.00 50.00 C ATOM 934 O ALA A 62 20.219 -2.945 -12.816 1.00 0.00 O ATOM 935 CB ALA A 62 20.786 -5.751 -12.721 1.00 50.00 C ATOM 936 OXT ALA A 62 21.814 -2.745 -11.381 1.00 0.00 O ATOM 0 H ALA A 62 18.881 -5.774 -11.152 1.00 50.00 H new ATOM 0 HA ALA A 62 21.512 -5.112 -10.797 1.00 50.00 H new ATOM 0 HB1 ALA A 62 21.751 -5.636 -13.214 1.00 50.00 H new ATOM 0 HB2 ALA A 62 20.661 -6.787 -12.406 1.00 50.00 H new ATOM 0 HB3 ALA A 62 19.989 -5.484 -13.416 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 1.903 -4.047 -2.731 1.00 0.00 N ATOM 944 CA ALA B 1 2.411 -3.599 -4.057 1.00 0.00 C ATOM 945 C ALA B 1 1.711 -2.306 -4.455 1.00 0.00 C ATOM 946 O ALA B 1 0.660 -1.965 -3.912 1.00 0.00 O ATOM 947 CB ALA B 1 2.134 -4.685 -5.103 1.00 0.00 C ATOM 0 H1 ALA B 1 2.649 -3.931 -2.016 1.00 0.00 H new ATOM 0 H2 ALA B 1 1.076 -3.475 -2.465 1.00 0.00 H new ATOM 0 H3 ALA B 1 1.628 -5.049 -2.785 1.00 0.00 H new ATOM 0 HA ALA B 1 3.485 -3.423 -3.999 1.00 0.00 H new ATOM 0 HB1 ALA B 1 2.506 -4.358 -6.074 1.00 0.00 H new ATOM 0 HB2 ALA B 1 2.639 -5.607 -4.813 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.061 -4.864 -5.167 1.00 0.00 H new ATOM 954 N ARG B 2 2.296 -1.596 -5.413 1.00 0.00 N ATOM 955 CA ARG B 2 1.716 -0.345 -5.884 1.00 0.00 C ATOM 956 C ARG B 2 0.738 -0.626 -7.019 1.00 0.00 C ATOM 957 O ARG B 2 0.600 0.173 -7.947 1.00 0.00 O ATOM 958 CB ARG B 2 2.819 0.599 -6.374 1.00 0.00 C ATOM 959 CG ARG B 2 2.311 2.043 -6.346 1.00 0.00 C ATOM 960 CD ARG B 2 3.418 2.993 -6.815 1.00 0.00 C ATOM 961 NE ARG B 2 3.519 2.971 -8.270 1.00 0.00 N ATOM 962 CZ ARG B 2 4.306 2.103 -8.897 1.00 0.00 C ATOM 963 NH1 ARG B 2 5.036 1.271 -8.214 1.00 0.00 N ATOM 964 NH2 ARG B 2 4.355 2.089 -10.200 1.00 0.00 N ATOM 0 H ARG B 2 3.165 -1.863 -5.876 1.00 0.00 H new ATOM 0 HA ARG B 2 1.186 0.130 -5.059 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.702 0.501 -5.742 1.00 0.00 H new ATOM 0 HB3 ARG B 2 3.120 0.328 -7.386 1.00 0.00 H new ATOM 0 HG2 ARG B 2 1.437 2.143 -6.989 1.00 0.00 H new ATOM 0 HG3 ARG B 2 1.996 2.308 -5.337 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.206 4.006 -6.473 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.370 2.700 -6.373 1.00 0.00 H new ATOM 0 HE ARG B 2 2.974 3.636 -8.818 1.00 0.00 H new ATOM 0 HH11 ARG B 2 5.005 1.284 -7.195 1.00 0.00 H new ATOM 0 HH12 ARG B 2 5.639 0.606 -8.698 1.00 0.00 H new ATOM 0 HH21 ARG B 2 3.789 2.745 -10.739 1.00 0.00 H new ATOM 0 HH22 ARG B 2 4.959 1.422 -10.680 1.00 0.00 H new ATOM 977 N THR B 3 0.064 -1.770 -6.943 1.00 0.00 N ATOM 978 CA THR B 3 -0.893 -2.142 -7.975 1.00 0.00 C ATOM 979 C THR B 3 -1.972 -1.076 -8.093 1.00 0.00 C ATOM 980 O THR B 3 -2.472 -0.568 -7.090 1.00 0.00 O ATOM 981 CB THR B 3 -1.552 -3.482 -7.633 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.546 -4.431 -7.307 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.368 -3.988 -8.837 1.00 0.00 C ATOM 0 H THR B 3 0.162 -2.447 -6.186 1.00 0.00 H new ATOM 0 HA THR B 3 -0.359 -2.232 -8.921 1.00 0.00 H new ATOM 0 HB THR B 3 -2.220 -3.348 -6.782 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.802 -4.912 -6.492 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.834 -4.941 -8.586 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.141 -3.260 -9.084 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.708 -4.121 -9.694 1.00 0.00 H new HETATM 991 N M3L B 4 -2.327 -0.747 -9.326 1.00 0.00 N HETATM 992 CA M3L B 4 -3.352 0.252 -9.585 1.00 0.00 C HETATM 993 CB M3L B 4 -2.751 1.352 -10.479 1.00 0.00 C HETATM 994 CG M3L B 4 -2.899 2.723 -9.829 1.00 0.00 C HETATM 995 CD M3L B 4 -2.554 3.810 -10.859 1.00 0.00 C HETATM 996 CE M3L B 4 -3.807 4.166 -11.675 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.453 4.836 -12.978 1.00 0.00 N HETATM 998 C M3L B 4 -4.536 -0.437 -10.271 1.00 0.00 C HETATM 999 O M3L B 4 -4.670 -0.409 -11.492 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -4.643 5.529 -13.495 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -3.058 3.818 -13.991 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.378 5.847 -12.789 1.00 0.00 C HETATM 0 HM33 M3L B 4 -2.715 6.609 -12.087 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -1.486 5.360 -12.395 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -2.144 6.313 -13.746 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -2.193 3.262 -13.630 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -3.887 3.130 -14.158 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -2.805 4.315 -14.927 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -5.443 4.807 -13.657 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -4.971 6.277 -12.773 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -4.398 6.018 -14.438 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.918 2.859 -9.467 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -2.240 2.802 -8.964 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -4.380 3.261 -11.875 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -4.447 4.825 -11.089 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -2.174 4.697 -10.352 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -1.764 3.458 -11.522 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -1.697 1.143 -10.660 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.248 1.350 -11.449 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.702 0.711 -8.660 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.365 -1.100 -9.469 1.00 0.00 N ATOM 1023 CA GLN B 5 -6.505 -1.848 -10.000 1.00 0.00 C ATOM 1024 C GLN B 5 -7.841 -1.208 -9.630 1.00 0.00 C ATOM 1025 O GLN B 5 -7.936 -0.427 -8.684 1.00 0.00 O ATOM 1026 CB GLN B 5 -6.468 -3.267 -9.439 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.548 -3.201 -7.912 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.279 -4.572 -7.308 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -7.188 -5.395 -7.206 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -5.077 -4.868 -6.898 1.00 0.00 N ATOM 0 H GLN B 5 -5.271 -1.136 -8.454 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.425 -1.849 -11.087 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.300 -3.850 -9.835 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -5.551 -3.770 -9.747 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -5.822 -2.481 -7.534 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -7.534 -2.849 -7.608 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -4.326 -4.183 -6.984 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -4.888 -5.784 -6.491 1.00 0.00 H new ATOM 1039 N THR B 6 -8.872 -1.569 -10.394 1.00 0.00 N ATOM 1040 CA THR B 6 -10.222 -1.058 -10.166 1.00 0.00 C ATOM 1041 C THR B 6 -11.205 -2.223 -10.045 1.00 0.00 C ATOM 1042 O THR B 6 -10.864 -3.367 -10.344 1.00 0.00 O ATOM 1043 CB THR B 6 -10.639 -0.151 -11.326 1.00 0.00 C ATOM 1044 OG1 THR B 6 -10.944 -0.946 -12.462 1.00 0.00 O ATOM 1045 CG2 THR B 6 -9.494 0.805 -11.663 1.00 0.00 C ATOM 0 H THR B 6 -8.796 -2.216 -11.179 1.00 0.00 H new ATOM 0 HA THR B 6 -10.231 -0.483 -9.240 1.00 0.00 H new ATOM 0 HB THR B 6 -11.519 0.425 -11.039 1.00 0.00 H new ATOM 0 HG1 THR B 6 -11.213 -0.366 -13.205 1.00 0.00 H new ATOM 0 HG21 THR B 6 -9.791 1.451 -12.489 1.00 0.00 H new ATOM 0 HG22 THR B 6 -9.261 1.415 -10.791 1.00 0.00 H new ATOM 0 HG23 THR B 6 -8.613 0.231 -11.950 1.00 0.00 H new ATOM 1053 N ALA B 7 -12.423 -1.927 -9.601 1.00 0.00 N ATOM 1054 CA ALA B 7 -13.442 -2.963 -9.442 1.00 0.00 C ATOM 1055 C ALA B 7 -13.598 -3.775 -10.728 1.00 0.00 C ATOM 1056 O ALA B 7 -13.386 -3.261 -11.827 1.00 0.00 O ATOM 1057 CB ALA B 7 -14.782 -2.326 -9.074 1.00 0.00 C ATOM 0 H ALA B 7 -12.728 -0.988 -9.347 1.00 0.00 H new ATOM 0 HA ALA B 7 -13.125 -3.633 -8.643 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -15.535 -3.105 -8.958 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -14.679 -1.778 -8.138 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -15.088 -1.640 -9.864 1.00 0.00 H new ATOM 1063 N ARG B 8 -13.962 -5.049 -10.580 1.00 0.00 N ATOM 1064 CA ARG B 8 -14.136 -5.928 -11.735 1.00 0.00 C ATOM 1065 C ARG B 8 -15.569 -5.873 -12.255 1.00 0.00 C ATOM 1066 O ARG B 8 -16.434 -6.623 -11.803 1.00 0.00 O ATOM 1067 CB ARG B 8 -13.803 -7.370 -11.345 1.00 0.00 C ATOM 1068 CG ARG B 8 -12.323 -7.476 -10.982 1.00 0.00 C ATOM 1069 CD ARG B 8 -11.988 -8.930 -10.651 1.00 0.00 C ATOM 1070 NE ARG B 8 -12.032 -9.744 -11.860 1.00 0.00 N ATOM 1071 CZ ARG B 8 -11.650 -11.017 -11.844 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -11.211 -11.551 -10.739 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -11.708 -11.729 -12.936 1.00 0.00 N ATOM 0 H ARG B 8 -14.141 -5.492 -9.679 1.00 0.00 H new ATOM 0 HA ARG B 8 -13.463 -5.587 -12.522 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -14.418 -7.680 -10.500 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -14.034 -8.043 -12.171 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.707 -7.129 -11.812 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -12.099 -6.836 -10.129 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -10.998 -8.989 -10.200 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -12.696 -9.316 -9.918 1.00 0.00 H new ATOM 0 HE ARG B 8 -12.361 -9.330 -12.732 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -11.161 -10.992 -9.887 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.918 -12.528 -10.726 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -12.046 -11.309 -13.802 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -11.415 -12.706 -12.924 1.00 0.00 H new ATOM 1086 N LYS B 9 -15.810 -4.988 -13.213 1.00 0.00 N ATOM 1087 CA LYS B 9 -17.138 -4.845 -13.798 1.00 0.00 C ATOM 1088 C LYS B 9 -17.558 -6.124 -14.522 1.00 0.00 C ATOM 1089 O LYS B 9 -18.744 -6.448 -14.589 1.00 0.00 O ATOM 1090 CB LYS B 9 -17.151 -3.673 -14.779 1.00 0.00 C ATOM 1091 CG LYS B 9 -16.894 -2.371 -14.020 1.00 0.00 C ATOM 1092 CD LYS B 9 -17.026 -1.185 -14.977 1.00 0.00 C ATOM 1093 CE LYS B 9 -16.648 0.105 -14.247 1.00 0.00 C ATOM 1094 NZ LYS B 9 -15.191 0.091 -13.935 1.00 0.00 N ATOM 0 H LYS B 9 -15.106 -4.360 -13.601 1.00 0.00 H new ATOM 0 HA LYS B 9 -17.846 -4.655 -12.992 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -16.388 -3.817 -15.544 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -18.112 -3.624 -15.291 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -17.604 -2.270 -13.200 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -15.897 -2.386 -13.579 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -16.379 -1.329 -15.842 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -18.048 -1.118 -15.351 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -16.890 0.969 -14.865 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -17.227 0.198 -13.328 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -15.054 0.205 -12.910 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -14.779 -0.814 -14.241 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -14.721 0.872 -14.436 1.00 0.00 H new ATOM 1107 N SER B 10 -16.582 -6.835 -15.078 1.00 0.00 N ATOM 1108 CA SER B 10 -16.865 -8.066 -15.814 1.00 0.00 C ATOM 1109 C SER B 10 -17.594 -9.078 -14.937 1.00 0.00 C ATOM 1110 O SER B 10 -18.401 -9.866 -15.431 1.00 0.00 O ATOM 1111 CB SER B 10 -15.561 -8.678 -16.323 1.00 0.00 C ATOM 1112 OG SER B 10 -14.791 -9.132 -15.217 1.00 0.00 O ATOM 0 H SER B 10 -15.594 -6.584 -15.035 1.00 0.00 H new ATOM 0 HA SER B 10 -17.509 -7.815 -16.657 1.00 0.00 H new ATOM 0 HB2 SER B 10 -15.774 -9.508 -16.997 1.00 0.00 H new ATOM 0 HB3 SER B 10 -14.998 -7.940 -16.894 1.00 0.00 H new ATOM 0 HG SER B 10 -13.954 -9.527 -15.541 1.00 0.00 H new ATOM 1118 N THR B 11 -17.308 -9.054 -13.637 1.00 0.00 N ATOM 1119 CA THR B 11 -17.943 -9.977 -12.698 1.00 0.00 C ATOM 1120 C THR B 11 -17.223 -11.323 -12.686 1.00 0.00 C ATOM 1121 O THR B 11 -16.439 -11.627 -13.585 1.00 0.00 O ATOM 1122 CB THR B 11 -19.420 -10.185 -13.066 1.00 0.00 C ATOM 1123 OG1 THR B 11 -19.943 -8.987 -13.620 1.00 0.00 O ATOM 1124 CG2 THR B 11 -20.219 -10.560 -11.815 1.00 0.00 C ATOM 0 H THR B 11 -16.643 -8.408 -13.211 1.00 0.00 H new ATOM 0 HA THR B 11 -17.880 -9.538 -11.702 1.00 0.00 H new ATOM 0 HB THR B 11 -19.498 -10.990 -13.797 1.00 0.00 H new ATOM 0 HG1 THR B 11 -19.910 -9.037 -14.598 1.00 0.00 H new ATOM 0 HG21 THR B 11 -21.266 -10.706 -12.082 1.00 0.00 H new ATOM 0 HG22 THR B 11 -19.820 -11.482 -11.391 1.00 0.00 H new ATOM 0 HG23 THR B 11 -20.141 -9.759 -11.080 1.00 0.00 H new ATOM 1132 N GLY B 12 -17.495 -12.121 -11.659 1.00 0.00 N ATOM 1133 CA GLY B 12 -16.872 -13.433 -11.527 1.00 0.00 C ATOM 1134 C GLY B 12 -17.158 -14.310 -12.744 1.00 0.00 C ATOM 1135 O GLY B 12 -16.365 -15.189 -13.084 1.00 0.00 O ATOM 0 H GLY B 12 -18.142 -11.883 -10.907 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -15.795 -13.316 -11.406 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -17.242 -13.924 -10.627 1.00 0.00 H new ATOM 1139 N GLY B 13 -18.296 -14.073 -13.391 1.00 0.00 N ATOM 1140 CA GLY B 13 -18.680 -14.855 -14.564 1.00 0.00 C ATOM 1141 C GLY B 13 -17.468 -15.178 -15.434 1.00 0.00 C ATOM 1142 O GLY B 13 -16.566 -14.356 -15.589 1.00 0.00 O ATOM 0 H GLY B 13 -18.965 -13.350 -13.126 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -19.160 -15.781 -14.246 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -19.414 -14.301 -15.149 1.00 0.00 H new ATOM 1146 N LYS B 14 -17.457 -16.384 -16.000 1.00 0.00 N ATOM 1147 CA LYS B 14 -16.350 -16.815 -16.852 1.00 0.00 C ATOM 1148 C LYS B 14 -16.878 -17.456 -18.133 1.00 0.00 C ATOM 1149 O LYS B 14 -18.044 -17.842 -18.211 1.00 0.00 O ATOM 1150 CB LYS B 14 -15.469 -17.814 -16.097 1.00 0.00 C ATOM 1151 CG LYS B 14 -16.231 -19.127 -15.890 1.00 0.00 C ATOM 1152 CD LYS B 14 -15.402 -20.061 -15.004 1.00 0.00 C ATOM 1153 CE LYS B 14 -15.983 -21.475 -15.066 1.00 0.00 C ATOM 1154 NZ LYS B 14 -17.459 -21.414 -14.872 1.00 0.00 N ATOM 0 H LYS B 14 -18.197 -17.076 -15.885 1.00 0.00 H new ATOM 0 HA LYS B 14 -15.756 -15.940 -17.118 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -14.552 -18.000 -16.657 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -15.175 -17.398 -15.133 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -17.197 -18.930 -15.426 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -16.429 -19.601 -16.851 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -14.364 -20.068 -15.337 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -15.404 -19.700 -13.975 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -15.750 -21.934 -16.027 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -15.530 -22.100 -14.297 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -17.805 -22.339 -14.545 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -17.686 -20.689 -14.162 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -17.918 -21.172 -15.773 1.00 0.00 H new ATOM 1167 N ALA B 15 -16.009 -17.570 -19.132 1.00 0.00 N ATOM 1168 CA ALA B 15 -16.396 -18.169 -20.406 1.00 0.00 C ATOM 1169 C ALA B 15 -17.769 -17.666 -20.843 1.00 0.00 C ATOM 1170 O ALA B 15 -17.883 -16.487 -21.129 1.00 0.00 O ATOM 1171 CB ALA B 15 -16.425 -19.693 -20.277 1.00 0.00 C ATOM 1172 OXT ALA B 15 -18.686 -18.470 -20.885 1.00 0.00 O ATOM 0 H ALA B 15 -15.039 -17.258 -19.086 1.00 0.00 H new ATOM 0 HA ALA B 15 -15.662 -17.881 -21.159 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -16.714 -20.133 -21.231 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -15.435 -20.053 -19.996 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -17.146 -19.980 -19.511 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.472 -1.261 -12.787 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -1.766 -0.170 -22.789 1.00 0.00 ZN