USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 627 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 67 GLN : amide:sc= -3.16! C(o=-1.9!,f=-13!) USER MOD Set 1.2: A 80 LYS NZ :NH3+ 153:sc= 1.25 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -112:sc= 0.134 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -63:sc= -0.28 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0.133 K(o=1.1,f=-7.4!) USER MOD Single : A 14 TYR OH : rot 44:sc= -0.182 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0158 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -151:sc= -1.28 (180deg=-2.81!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -71:sc= 0.151 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 154:sc= -1.24 (180deg=-2.41!) USER MOD Single : A 37 THR OG1 : rot 140:sc= 0 USER MOD Single : A 42 THR OG1 : rot 52:sc= 0.2 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.256 X(o=-0.26,f=0.054) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0153 USER MOD Single : A 50 GLN : amide:sc= -1.75! C(o=-1.7!,f=-5.2!) USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= -0.848! (180deg=-0.85!) USER MOD Single : A 55 HIS : no HD1:sc= -1 K(o=-1,f=0.29) USER MOD Single : A 58 SER OG : rot -130:sc= -2.8! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.197) USER MOD Single : A 77 THR OG1 : rot 176:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -17.946 3.137 -4.053 1.00 0.00 N ATOM 2 CA LEU A 1 -16.667 3.425 -3.366 1.00 0.00 C ATOM 3 C LEU A 1 -15.914 4.536 -4.079 1.00 0.00 C ATOM 4 O LEU A 1 -16.251 4.893 -5.207 1.00 0.00 O ATOM 5 CB LEU A 1 -15.793 2.169 -3.310 1.00 0.00 C ATOM 6 CG LEU A 1 -16.241 1.100 -2.323 1.00 0.00 C ATOM 7 CD1 LEU A 1 -15.395 -0.154 -2.475 1.00 0.00 C ATOM 8 CD2 LEU A 1 -16.171 1.619 -0.896 1.00 0.00 C ATOM 0 H1 LEU A 1 -18.739 3.427 -3.446 1.00 0.00 H new ATOM 0 H2 LEU A 1 -17.985 3.664 -4.949 1.00 0.00 H new ATOM 0 H3 LEU A 1 -18.014 2.118 -4.248 1.00 0.00 H new ATOM 0 HA LEU A 1 -16.896 3.747 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -15.759 1.727 -4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -14.775 2.467 -3.058 1.00 0.00 H new ATOM 0 HG LEU A 1 -17.278 0.847 -2.543 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -15.729 -0.907 -1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -15.499 -0.542 -3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -14.349 0.087 -2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -16.496 0.838 -0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -15.145 1.904 -0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -16.822 2.487 -0.792 1.00 0.00 H new ATOM 22 N PRO A 2 -14.897 5.114 -3.419 1.00 0.00 N ATOM 23 CA PRO A 2 -14.019 6.117 -4.028 1.00 0.00 C ATOM 24 C PRO A 2 -13.306 5.581 -5.268 1.00 0.00 C ATOM 25 O PRO A 2 -13.231 4.364 -5.472 1.00 0.00 O ATOM 26 CB PRO A 2 -13.015 6.437 -2.915 1.00 0.00 C ATOM 27 CG PRO A 2 -13.731 6.079 -1.661 1.00 0.00 C ATOM 28 CD PRO A 2 -14.544 4.868 -2.012 1.00 0.00 C ATOM 0 HA PRO A 2 -14.571 6.990 -4.376 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -12.098 5.859 -3.028 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -12.732 7.490 -2.925 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -13.031 5.864 -0.854 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.367 6.897 -1.322 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.972 3.948 -1.893 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.429 4.778 -1.382 1.00 0.00 H new ATOM 36 N ARG A 3 -12.770 6.497 -6.068 1.00 0.00 N ATOM 37 CA ARG A 3 -12.212 6.184 -7.387 1.00 0.00 C ATOM 38 C ARG A 3 -11.302 4.955 -7.373 1.00 0.00 C ATOM 39 O ARG A 3 -11.415 4.081 -8.229 1.00 0.00 O ATOM 40 CB ARG A 3 -11.414 7.380 -7.911 1.00 0.00 C ATOM 41 CG ARG A 3 -10.838 7.163 -9.300 1.00 0.00 C ATOM 42 CD ARG A 3 -9.785 8.205 -9.636 1.00 0.00 C ATOM 43 NE ARG A 3 -9.221 8.007 -10.971 1.00 0.00 N ATOM 44 CZ ARG A 3 -7.963 7.629 -11.208 1.00 0.00 C ATOM 45 NH1 ARG A 3 -7.155 7.305 -10.206 1.00 0.00 N ATOM 46 NH2 ARG A 3 -7.524 7.539 -12.456 1.00 0.00 N ATOM 0 H ARG A 3 -12.708 7.485 -5.822 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.058 5.964 -8.038 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.059 8.258 -7.927 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.600 7.595 -7.218 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.398 6.167 -9.361 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.639 7.203 -10.038 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.227 9.199 -9.574 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.986 8.164 -8.896 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.829 8.168 -11.774 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.494 7.344 -9.245 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.195 7.017 -10.397 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.147 7.758 -13.233 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.563 7.250 -12.639 1.00 0.00 H new ATOM 60 N ASP A 4 -10.396 4.901 -6.409 1.00 0.00 N ATOM 61 CA ASP A 4 -9.360 3.870 -6.393 1.00 0.00 C ATOM 62 C ASP A 4 -9.509 2.891 -5.233 1.00 0.00 C ATOM 63 O ASP A 4 -8.596 2.118 -4.964 1.00 0.00 O ATOM 64 CB ASP A 4 -7.979 4.520 -6.346 1.00 0.00 C ATOM 65 CG ASP A 4 -7.667 5.289 -7.610 1.00 0.00 C ATOM 66 OD1 ASP A 4 -7.603 6.535 -7.557 1.00 0.00 O ATOM 67 OD2 ASP A 4 -7.496 4.648 -8.667 1.00 0.00 O ATOM 0 H ASP A 4 -10.354 5.555 -5.628 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.475 3.294 -7.311 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.925 5.193 -5.490 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.222 3.751 -6.195 1.00 0.00 H new ATOM 72 N THR A 5 -10.641 2.908 -4.545 1.00 0.00 N ATOM 73 CA THR A 5 -10.825 2.022 -3.400 1.00 0.00 C ATOM 74 C THR A 5 -11.149 0.595 -3.832 1.00 0.00 C ATOM 75 O THR A 5 -10.484 -0.348 -3.406 1.00 0.00 O ATOM 76 CB THR A 5 -11.914 2.544 -2.452 1.00 0.00 C ATOM 77 OG1 THR A 5 -11.508 3.814 -1.932 1.00 0.00 O ATOM 78 CG2 THR A 5 -12.154 1.574 -1.304 1.00 0.00 C ATOM 0 H THR A 5 -11.435 3.514 -4.753 1.00 0.00 H new ATOM 0 HA THR A 5 -9.876 2.008 -2.863 1.00 0.00 H new ATOM 0 HB THR A 5 -12.845 2.644 -3.010 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.687 3.706 -1.408 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.930 1.970 -0.649 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.472 0.611 -1.702 1.00 0.00 H new ATOM 0 HG23 THR A 5 -11.232 1.446 -0.737 1.00 0.00 H new ATOM 86 N SER A 6 -12.148 0.442 -4.695 1.00 0.00 N ATOM 87 CA SER A 6 -12.530 -0.873 -5.201 1.00 0.00 C ATOM 88 C SER A 6 -11.373 -1.474 -5.999 1.00 0.00 C ATOM 89 O SER A 6 -11.248 -2.690 -6.140 1.00 0.00 O ATOM 90 CB SER A 6 -13.784 -0.747 -6.068 1.00 0.00 C ATOM 91 OG SER A 6 -14.236 -2.012 -6.529 1.00 0.00 O ATOM 0 H SER A 6 -12.708 1.212 -5.059 1.00 0.00 H new ATOM 0 HA SER A 6 -12.754 -1.537 -4.366 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.576 -0.265 -5.494 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.572 -0.103 -6.922 1.00 0.00 H new ATOM 0 HG SER A 6 -15.039 -1.892 -7.078 1.00 0.00 H new ATOM 97 N ARG A 7 -10.533 -0.591 -6.511 1.00 0.00 N ATOM 98 CA ARG A 7 -9.303 -0.965 -7.180 1.00 0.00 C ATOM 99 C ARG A 7 -8.269 -1.450 -6.167 1.00 0.00 C ATOM 100 O ARG A 7 -7.751 -2.562 -6.262 1.00 0.00 O ATOM 101 CB ARG A 7 -8.766 0.259 -7.928 1.00 0.00 C ATOM 102 CG ARG A 7 -7.304 0.165 -8.326 1.00 0.00 C ATOM 103 CD ARG A 7 -6.641 1.532 -8.273 1.00 0.00 C ATOM 104 NE ARG A 7 -5.227 1.477 -8.633 1.00 0.00 N ATOM 105 CZ ARG A 7 -4.444 2.550 -8.774 1.00 0.00 C ATOM 106 NH1 ARG A 7 -4.960 3.771 -8.713 1.00 0.00 N ATOM 107 NH2 ARG A 7 -3.148 2.403 -9.022 1.00 0.00 N ATOM 0 H ARG A 7 -10.689 0.416 -6.472 1.00 0.00 H new ATOM 0 HA ARG A 7 -9.500 -1.777 -7.880 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.364 0.411 -8.826 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -8.902 1.140 -7.301 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.784 -0.522 -7.659 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.222 -0.245 -9.333 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.160 2.211 -8.950 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.742 1.944 -7.269 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.810 0.559 -8.787 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.960 3.895 -8.558 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.356 4.586 -8.822 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.747 1.469 -9.105 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.553 3.224 -9.129 1.00 0.00 H new ATOM 121 N CYS A 8 -7.998 -0.610 -5.185 1.00 0.00 N ATOM 122 CA CYS A 8 -6.911 -0.839 -4.249 1.00 0.00 C ATOM 123 C CYS A 8 -7.177 -2.034 -3.353 1.00 0.00 C ATOM 124 O CYS A 8 -6.259 -2.784 -3.038 1.00 0.00 O ATOM 125 CB CYS A 8 -6.709 0.392 -3.387 1.00 0.00 C ATOM 126 SG CYS A 8 -4.965 0.715 -2.968 1.00 0.00 S ATOM 0 H CYS A 8 -8.523 0.248 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.014 -1.045 -4.833 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.115 1.260 -3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.280 0.277 -2.465 1.00 0.00 H new ATOM 131 N VAL A 9 -8.433 -2.212 -2.965 1.00 0.00 N ATOM 132 CA VAL A 9 -8.810 -3.235 -1.997 1.00 0.00 C ATOM 133 C VAL A 9 -8.365 -4.634 -2.437 1.00 0.00 C ATOM 134 O VAL A 9 -8.067 -5.494 -1.603 1.00 0.00 O ATOM 135 CB VAL A 9 -10.332 -3.203 -1.735 1.00 0.00 C ATOM 136 CG1 VAL A 9 -11.104 -3.458 -3.015 1.00 0.00 C ATOM 137 CG2 VAL A 9 -10.725 -4.197 -0.654 1.00 0.00 C ATOM 0 H VAL A 9 -9.215 -1.655 -3.310 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.290 -3.008 -1.066 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.589 -2.206 -1.377 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -12.174 -3.431 -2.806 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.858 -2.690 -3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.837 -4.437 -3.412 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.802 -4.151 -0.492 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.448 -5.204 -0.967 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.208 -3.950 0.273 1.00 0.00 H new ATOM 147 N GLY A 10 -8.291 -4.854 -3.743 1.00 0.00 N ATOM 148 CA GLY A 10 -7.811 -6.126 -4.240 1.00 0.00 C ATOM 149 C GLY A 10 -6.309 -6.128 -4.445 1.00 0.00 C ATOM 150 O GLY A 10 -5.670 -7.180 -4.424 1.00 0.00 O ATOM 0 H GLY A 10 -8.553 -4.179 -4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.082 -6.915 -3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.306 -6.356 -5.184 1.00 0.00 H new ATOM 154 N TYR A 11 -5.745 -4.943 -4.636 1.00 0.00 N ATOM 155 CA TYR A 11 -4.332 -4.802 -4.934 1.00 0.00 C ATOM 156 C TYR A 11 -3.503 -4.591 -3.672 1.00 0.00 C ATOM 157 O TYR A 11 -2.755 -5.471 -3.250 1.00 0.00 O ATOM 158 CB TYR A 11 -4.103 -3.638 -5.895 1.00 0.00 C ATOM 159 CG TYR A 11 -4.650 -3.875 -7.282 1.00 0.00 C ATOM 160 CD1 TYR A 11 -4.547 -5.118 -7.887 1.00 0.00 C ATOM 161 CD2 TYR A 11 -5.260 -2.851 -7.988 1.00 0.00 C ATOM 162 CE1 TYR A 11 -5.036 -5.335 -9.155 1.00 0.00 C ATOM 163 CE2 TYR A 11 -5.756 -3.059 -9.258 1.00 0.00 C ATOM 164 CZ TYR A 11 -5.642 -4.303 -9.839 1.00 0.00 C ATOM 165 OH TYR A 11 -6.127 -4.512 -11.107 1.00 0.00 O ATOM 0 H TYR A 11 -6.253 -4.060 -4.589 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.008 -5.732 -5.401 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.564 -2.741 -5.481 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.033 -3.442 -5.965 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.075 -5.930 -7.354 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.349 -1.874 -7.537 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.945 -6.309 -9.612 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.231 -2.251 -9.794 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.524 -3.683 -11.446 1.00 0.00 H new ATOM 175 N HIS A 12 -3.652 -3.420 -3.065 1.00 0.00 N ATOM 176 CA HIS A 12 -2.778 -3.008 -1.972 1.00 0.00 C ATOM 177 C HIS A 12 -3.560 -2.937 -0.670 1.00 0.00 C ATOM 178 O HIS A 12 -3.133 -2.291 0.284 1.00 0.00 O ATOM 179 CB HIS A 12 -2.138 -1.641 -2.251 1.00 0.00 C ATOM 180 CG HIS A 12 -1.821 -1.383 -3.690 1.00 0.00 C ATOM 181 ND1 HIS A 12 -2.265 -0.267 -4.360 1.00 0.00 N ATOM 182 CD2 HIS A 12 -1.105 -2.095 -4.587 1.00 0.00 C ATOM 183 CE1 HIS A 12 -1.838 -0.306 -5.605 1.00 0.00 C ATOM 184 NE2 HIS A 12 -1.130 -1.406 -5.770 1.00 0.00 N ATOM 0 H HIS A 12 -4.370 -2.738 -3.311 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.986 -3.752 -1.887 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.811 -0.860 -1.895 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.219 -1.559 -1.670 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.605 -3.035 -4.405 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.035 0.438 -6.363 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.676 -1.696 -6.636 1.00 0.00 H new ATOM 193 N GLY A 13 -4.706 -3.600 -0.643 1.00 0.00 N ATOM 194 CA GLY A 13 -5.488 -3.671 0.570 1.00 0.00 C ATOM 195 C GLY A 13 -6.638 -2.690 0.583 1.00 0.00 C ATOM 196 O GLY A 13 -6.784 -1.878 -0.326 1.00 0.00 O ATOM 0 H GLY A 13 -5.108 -4.091 -1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.878 -4.682 0.687 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.841 -3.477 1.426 1.00 0.00 H new ATOM 200 N TYR A 14 -7.450 -2.760 1.622 1.00 0.00 N ATOM 201 CA TYR A 14 -8.668 -1.966 1.705 1.00 0.00 C ATOM 202 C TYR A 14 -8.355 -0.517 2.066 1.00 0.00 C ATOM 203 O TYR A 14 -7.218 -0.181 2.393 1.00 0.00 O ATOM 204 CB TYR A 14 -9.617 -2.584 2.730 1.00 0.00 C ATOM 205 CG TYR A 14 -8.970 -2.860 4.067 1.00 0.00 C ATOM 206 CD1 TYR A 14 -8.626 -4.151 4.442 1.00 0.00 C ATOM 207 CD2 TYR A 14 -8.709 -1.828 4.953 1.00 0.00 C ATOM 208 CE1 TYR A 14 -8.040 -4.403 5.667 1.00 0.00 C ATOM 209 CE2 TYR A 14 -8.122 -2.070 6.175 1.00 0.00 C ATOM 210 CZ TYR A 14 -7.791 -3.357 6.529 1.00 0.00 C ATOM 211 OH TYR A 14 -7.214 -3.598 7.751 1.00 0.00 O ATOM 0 H TYR A 14 -7.288 -3.364 2.428 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.151 -1.966 0.728 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -10.464 -1.914 2.878 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -10.014 -3.517 2.329 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.819 -4.971 3.766 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.970 -0.816 4.681 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.779 -5.413 5.947 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.922 -1.253 6.852 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.477 -4.235 7.645 1.00 0.00 H new ATOM 221 N CYS A 15 -9.369 0.332 2.038 1.00 0.00 N ATOM 222 CA CYS A 15 -9.163 1.754 2.251 1.00 0.00 C ATOM 223 C CYS A 15 -9.924 2.250 3.471 1.00 0.00 C ATOM 224 O CYS A 15 -11.061 2.711 3.362 1.00 0.00 O ATOM 225 CB CYS A 15 -9.616 2.543 1.026 1.00 0.00 C ATOM 226 SG CYS A 15 -8.745 2.118 -0.514 1.00 0.00 S ATOM 0 H CYS A 15 -10.338 0.063 1.871 1.00 0.00 H new ATOM 0 HA CYS A 15 -8.097 1.908 2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.684 2.381 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.479 3.606 1.224 1.00 0.00 H new ATOM 231 N ILE A 16 -9.290 2.178 4.628 1.00 0.00 N ATOM 232 CA ILE A 16 -9.873 2.739 5.834 1.00 0.00 C ATOM 233 C ILE A 16 -9.400 4.168 5.983 1.00 0.00 C ATOM 234 O ILE A 16 -8.508 4.596 5.255 1.00 0.00 O ATOM 235 CB ILE A 16 -9.518 1.941 7.104 1.00 0.00 C ATOM 236 CG1 ILE A 16 -7.999 1.895 7.301 1.00 0.00 C ATOM 237 CG2 ILE A 16 -10.119 0.547 7.032 1.00 0.00 C ATOM 238 CD1 ILE A 16 -7.553 1.065 8.486 1.00 0.00 C ATOM 0 H ILE A 16 -8.378 1.740 4.758 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.957 2.692 5.728 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.945 2.443 7.972 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.538 1.495 6.398 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.629 2.913 7.424 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.862 -0.007 7.935 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -11.203 0.622 6.949 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.724 0.025 6.161 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.465 1.084 8.555 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.982 1.476 9.400 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.890 0.036 8.357 1.00 0.00 H new ATOM 250 N ARG A 17 -9.977 4.902 6.908 1.00 0.00 N ATOM 251 CA ARG A 17 -9.629 6.303 7.062 1.00 0.00 C ATOM 252 C ARG A 17 -8.168 6.470 7.485 1.00 0.00 C ATOM 253 O ARG A 17 -7.422 7.254 6.895 1.00 0.00 O ATOM 254 CB ARG A 17 -10.543 6.972 8.093 1.00 0.00 C ATOM 255 CG ARG A 17 -10.081 8.362 8.499 1.00 0.00 C ATOM 256 CD ARG A 17 -11.032 8.996 9.497 1.00 0.00 C ATOM 257 NE ARG A 17 -10.524 10.271 10.000 1.00 0.00 N ATOM 258 CZ ARG A 17 -11.214 11.411 9.981 1.00 0.00 C ATOM 259 NH1 ARG A 17 -12.429 11.454 9.445 1.00 0.00 N ATOM 260 NH2 ARG A 17 -10.681 12.515 10.488 1.00 0.00 N ATOM 0 H ARG A 17 -10.683 4.560 7.560 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.765 6.784 6.093 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.552 7.037 7.685 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.599 6.342 8.981 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.083 8.302 8.933 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.006 8.994 7.614 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.002 9.152 9.025 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.190 8.313 10.332 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.582 10.289 10.390 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.840 10.611 9.044 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.951 12.330 9.434 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.745 12.490 10.891 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.208 13.388 10.474 1.00 0.00 H new ATOM 274 N SER A 18 -7.748 5.701 8.475 1.00 0.00 N ATOM 275 CA SER A 18 -6.490 5.969 9.141 1.00 0.00 C ATOM 276 C SER A 18 -5.505 4.814 8.978 1.00 0.00 C ATOM 277 O SER A 18 -5.858 3.745 8.496 1.00 0.00 O ATOM 278 CB SER A 18 -6.771 6.252 10.615 1.00 0.00 C ATOM 279 OG SER A 18 -7.582 7.408 10.763 1.00 0.00 O ATOM 0 H SER A 18 -8.257 4.892 8.832 1.00 0.00 H new ATOM 0 HA SER A 18 -6.021 6.839 8.682 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.269 5.393 11.066 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.831 6.392 11.148 1.00 0.00 H new ATOM 0 HG SER A 18 -7.751 7.569 11.715 1.00 0.00 H new ATOM 285 N LYS A 19 -4.267 5.045 9.400 1.00 0.00 N ATOM 286 CA LYS A 19 -3.179 4.084 9.223 1.00 0.00 C ATOM 287 C LYS A 19 -3.162 3.090 10.375 1.00 0.00 C ATOM 288 O LYS A 19 -2.143 2.455 10.664 1.00 0.00 O ATOM 289 CB LYS A 19 -1.852 4.833 9.155 1.00 0.00 C ATOM 290 CG LYS A 19 -1.928 6.066 8.279 1.00 0.00 C ATOM 291 CD LYS A 19 -0.839 7.059 8.618 1.00 0.00 C ATOM 292 CE LYS A 19 -1.294 8.474 8.321 1.00 0.00 C ATOM 293 NZ LYS A 19 -0.253 9.477 8.661 1.00 0.00 N ATOM 0 H LYS A 19 -3.987 5.903 9.875 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.332 3.533 8.295 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.550 5.124 10.161 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.081 4.165 8.771 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.842 5.775 7.232 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.903 6.539 8.400 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.574 6.970 9.672 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.059 6.832 8.043 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.547 8.559 7.264 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.202 8.689 8.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.605 10.431 8.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.029 9.415 9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.605 9.289 8.104 1.00 0.00 H new ATOM 307 N VAL A 20 -4.311 2.974 11.020 1.00 0.00 N ATOM 308 CA VAL A 20 -4.512 2.087 12.172 1.00 0.00 C ATOM 309 C VAL A 20 -4.600 0.619 11.737 1.00 0.00 C ATOM 310 O VAL A 20 -5.347 -0.174 12.313 1.00 0.00 O ATOM 311 CB VAL A 20 -5.797 2.461 12.944 1.00 0.00 C ATOM 312 CG1 VAL A 20 -5.760 1.912 14.360 1.00 0.00 C ATOM 313 CG2 VAL A 20 -6.004 3.965 12.955 1.00 0.00 C ATOM 0 H VAL A 20 -5.147 3.497 10.760 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.649 2.214 12.825 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.642 2.006 12.428 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.676 2.189 14.882 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.676 0.826 14.327 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.902 2.327 14.889 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.915 4.203 13.504 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.153 4.446 13.438 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.093 4.328 11.931 1.00 0.00 H new ATOM 323 N CYS A 21 -3.861 0.275 10.696 1.00 0.00 N ATOM 324 CA CYS A 21 -3.882 -1.061 10.125 1.00 0.00 C ATOM 325 C CYS A 21 -3.589 -2.132 11.176 1.00 0.00 C ATOM 326 O CYS A 21 -2.625 -2.021 11.940 1.00 0.00 O ATOM 327 CB CYS A 21 -2.849 -1.133 9.009 1.00 0.00 C ATOM 328 SG CYS A 21 -2.954 0.256 7.834 1.00 0.00 S ATOM 0 H CYS A 21 -3.227 0.917 10.221 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.880 -1.255 9.733 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.852 -1.153 9.448 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.977 -2.069 8.466 1.00 0.00 H new ATOM 333 N PRO A 22 -4.435 -3.173 11.235 1.00 0.00 N ATOM 334 CA PRO A 22 -4.229 -4.330 12.114 1.00 0.00 C ATOM 335 C PRO A 22 -3.053 -5.177 11.643 1.00 0.00 C ATOM 336 O PRO A 22 -2.331 -4.789 10.732 1.00 0.00 O ATOM 337 CB PRO A 22 -5.539 -5.112 11.990 1.00 0.00 C ATOM 338 CG PRO A 22 -6.088 -4.727 10.664 1.00 0.00 C ATOM 339 CD PRO A 22 -5.668 -3.303 10.438 1.00 0.00 C ATOM 0 HA PRO A 22 -3.996 -4.042 13.139 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.365 -6.186 12.049 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.230 -4.856 12.793 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.702 -5.377 9.879 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.174 -4.820 10.650 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.486 -3.102 9.382 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.434 -2.602 10.768 1.00 0.00 H new ATOM 347 N LYS A 23 -2.833 -6.312 12.280 1.00 0.00 N ATOM 348 CA LYS A 23 -1.752 -7.195 11.872 1.00 0.00 C ATOM 349 C LYS A 23 -2.295 -8.517 11.339 1.00 0.00 C ATOM 350 O LYS A 23 -3.306 -9.018 11.827 1.00 0.00 O ATOM 351 CB LYS A 23 -0.781 -7.463 13.028 1.00 0.00 C ATOM 352 CG LYS A 23 0.205 -6.332 13.297 1.00 0.00 C ATOM 353 CD LYS A 23 -0.442 -5.127 13.967 1.00 0.00 C ATOM 354 CE LYS A 23 -0.571 -5.300 15.478 1.00 0.00 C ATOM 355 NZ LYS A 23 -1.580 -6.328 15.860 1.00 0.00 N ATOM 0 H LYS A 23 -3.381 -6.643 13.074 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.209 -6.689 11.074 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.357 -7.650 13.934 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.221 -8.373 12.813 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.012 -6.703 13.929 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.656 -6.019 12.356 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.149 -4.236 13.755 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.430 -4.963 13.537 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.399 -5.579 15.891 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.845 -4.345 15.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.986 -6.088 16.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.337 -6.354 15.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.123 -7.261 15.913 1.00 0.00 H new ATOM 369 N PRO A 24 -1.634 -9.085 10.316 1.00 0.00 N ATOM 370 CA PRO A 24 -0.548 -8.414 9.607 1.00 0.00 C ATOM 371 C PRO A 24 -1.057 -7.509 8.485 1.00 0.00 C ATOM 372 O PRO A 24 -1.424 -7.985 7.415 1.00 0.00 O ATOM 373 CB PRO A 24 0.238 -9.586 9.030 1.00 0.00 C ATOM 374 CG PRO A 24 -0.785 -10.640 8.768 1.00 0.00 C ATOM 375 CD PRO A 24 -1.898 -10.426 9.768 1.00 0.00 C ATOM 0 HA PRO A 24 0.032 -7.757 10.255 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.756 -9.302 8.114 1.00 0.00 H new ATOM 0 HB3 PRO A 24 0.996 -9.936 9.730 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.162 -10.567 7.748 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.352 -11.634 8.878 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -2.877 -10.477 9.292 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -1.884 -11.186 10.549 1.00 0.00 H new ATOM 383 N PHE A 25 -1.038 -6.208 8.710 1.00 0.00 N ATOM 384 CA PHE A 25 -1.442 -5.242 7.693 1.00 0.00 C ATOM 385 C PHE A 25 -0.554 -4.019 7.790 1.00 0.00 C ATOM 386 O PHE A 25 -0.105 -3.654 8.879 1.00 0.00 O ATOM 387 CB PHE A 25 -2.918 -4.823 7.848 1.00 0.00 C ATOM 388 CG PHE A 25 -3.911 -5.882 7.473 1.00 0.00 C ATOM 389 CD1 PHE A 25 -4.645 -5.770 6.308 1.00 0.00 C ATOM 390 CD2 PHE A 25 -4.108 -6.989 8.284 1.00 0.00 C ATOM 391 CE1 PHE A 25 -5.558 -6.740 5.953 1.00 0.00 C ATOM 392 CE2 PHE A 25 -5.019 -7.961 7.933 1.00 0.00 C ATOM 393 CZ PHE A 25 -5.743 -7.835 6.767 1.00 0.00 C ATOM 0 H PHE A 25 -0.746 -5.789 9.593 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.335 -5.715 6.717 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.092 -4.531 8.884 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.098 -3.941 7.233 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.502 -4.912 5.668 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.543 -7.090 9.199 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.126 -6.641 5.040 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.166 -8.820 8.570 1.00 0.00 H new ATOM 0 HZ PHE A 25 -6.457 -8.597 6.491 1.00 0.00 H new ATOM 403 N ALA A 26 -0.290 -3.392 6.663 1.00 0.00 N ATOM 404 CA ALA A 26 0.545 -2.204 6.656 1.00 0.00 C ATOM 405 C ALA A 26 -0.132 -1.068 5.920 1.00 0.00 C ATOM 406 O ALA A 26 -0.816 -1.282 4.917 1.00 0.00 O ATOM 407 CB ALA A 26 1.903 -2.494 6.035 1.00 0.00 C ATOM 0 H ALA A 26 -0.636 -3.679 5.748 1.00 0.00 H new ATOM 0 HA ALA A 26 0.696 -1.903 7.693 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.508 -1.587 6.043 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.407 -3.271 6.609 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.769 -2.832 5.007 1.00 0.00 H new ATOM 413 N ALA A 27 0.038 0.132 6.455 1.00 0.00 N ATOM 414 CA ALA A 27 -0.420 1.339 5.804 1.00 0.00 C ATOM 415 C ALA A 27 0.337 1.548 4.506 1.00 0.00 C ATOM 416 O ALA A 27 1.466 2.041 4.510 1.00 0.00 O ATOM 417 CB ALA A 27 -0.224 2.527 6.732 1.00 0.00 C ATOM 0 H ALA A 27 0.497 0.291 7.352 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.481 1.244 5.574 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.570 3.435 6.239 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.795 2.372 7.648 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.834 2.627 6.976 1.00 0.00 H new ATOM 423 N PHE A 28 -0.269 1.155 3.403 1.00 0.00 N ATOM 424 CA PHE A 28 0.356 1.299 2.108 1.00 0.00 C ATOM 425 C PHE A 28 -0.147 2.557 1.429 1.00 0.00 C ATOM 426 O PHE A 28 -1.147 2.540 0.708 1.00 0.00 O ATOM 427 CB PHE A 28 0.094 0.062 1.245 1.00 0.00 C ATOM 428 CG PHE A 28 1.323 -0.749 0.997 1.00 0.00 C ATOM 429 CD1 PHE A 28 2.367 -0.248 0.231 1.00 0.00 C ATOM 430 CD2 PHE A 28 1.438 -2.013 1.537 1.00 0.00 C ATOM 431 CE1 PHE A 28 3.503 -1.003 0.017 1.00 0.00 C ATOM 432 CE2 PHE A 28 2.564 -2.772 1.324 1.00 0.00 C ATOM 433 CZ PHE A 28 3.602 -2.268 0.564 1.00 0.00 C ATOM 0 H PHE A 28 -1.197 0.732 3.381 1.00 0.00 H new ATOM 0 HA PHE A 28 1.434 1.388 2.241 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.654 -0.563 1.733 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.327 0.375 0.289 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.290 0.739 -0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.632 -2.412 2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.313 -0.606 -0.577 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.637 -3.762 1.750 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.489 -2.862 0.398 1.00 0.00 H new ATOM 443 N GLY A 29 0.549 3.653 1.701 1.00 0.00 N ATOM 444 CA GLY A 29 0.227 4.926 1.100 1.00 0.00 C ATOM 445 C GLY A 29 -1.236 5.280 1.215 1.00 0.00 C ATOM 446 O GLY A 29 -1.845 5.138 2.277 1.00 0.00 O ATOM 0 H GLY A 29 1.344 3.678 2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.822 5.706 1.574 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.509 4.906 0.047 1.00 0.00 H new ATOM 450 N THR A 30 -1.791 5.734 0.111 1.00 0.00 N ATOM 451 CA THR A 30 -3.197 6.062 0.024 1.00 0.00 C ATOM 452 C THR A 30 -3.724 5.588 -1.323 1.00 0.00 C ATOM 453 O THR A 30 -2.987 5.582 -2.311 1.00 0.00 O ATOM 454 CB THR A 30 -3.418 7.580 0.172 1.00 0.00 C ATOM 455 OG1 THR A 30 -2.693 8.282 -0.844 1.00 0.00 O ATOM 456 CG2 THR A 30 -2.954 8.063 1.537 1.00 0.00 C ATOM 0 H THR A 30 -1.276 5.886 -0.756 1.00 0.00 H new ATOM 0 HA THR A 30 -3.733 5.566 0.833 1.00 0.00 H new ATOM 0 HB THR A 30 -4.485 7.778 0.069 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.840 9.246 -0.744 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.120 9.137 1.619 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.517 7.549 2.316 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.892 7.850 1.657 1.00 0.00 H new ATOM 464 N CYS A 31 -4.976 5.171 -1.369 1.00 0.00 N ATOM 465 CA CYS A 31 -5.532 4.621 -2.595 1.00 0.00 C ATOM 466 C CYS A 31 -6.152 5.702 -3.472 1.00 0.00 C ATOM 467 O CYS A 31 -5.619 6.029 -4.528 1.00 0.00 O ATOM 468 CB CYS A 31 -6.559 3.540 -2.277 1.00 0.00 C ATOM 469 SG CYS A 31 -7.866 4.054 -1.112 1.00 0.00 S ATOM 0 H CYS A 31 -5.623 5.201 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.710 4.175 -3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.026 3.216 -3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.041 2.675 -1.863 1.00 0.00 H new ATOM 474 N SER A 32 -7.272 6.256 -3.039 1.00 0.00 N ATOM 475 CA SER A 32 -7.954 7.267 -3.820 1.00 0.00 C ATOM 476 C SER A 32 -7.704 8.637 -3.210 1.00 0.00 C ATOM 477 O SER A 32 -6.961 9.449 -3.761 1.00 0.00 O ATOM 478 CB SER A 32 -9.456 6.964 -3.870 1.00 0.00 C ATOM 479 OG SER A 32 -10.107 7.688 -4.899 1.00 0.00 O ATOM 0 H SER A 32 -7.724 6.023 -2.155 1.00 0.00 H new ATOM 0 HA SER A 32 -7.567 7.261 -4.839 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.606 5.896 -4.027 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.908 7.212 -2.910 1.00 0.00 H new ATOM 0 HG SER A 32 -10.144 8.637 -4.658 1.00 0.00 H new ATOM 485 N TRP A 33 -8.326 8.884 -2.067 1.00 0.00 N ATOM 486 CA TRP A 33 -8.098 10.111 -1.329 1.00 0.00 C ATOM 487 C TRP A 33 -6.996 9.872 -0.306 1.00 0.00 C ATOM 488 O TRP A 33 -6.849 8.759 0.200 1.00 0.00 O ATOM 489 CB TRP A 33 -9.376 10.573 -0.618 1.00 0.00 C ATOM 490 CG TRP A 33 -10.651 10.285 -1.364 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.795 9.768 -0.830 1.00 0.00 C ATOM 492 CD2 TRP A 33 -10.918 10.480 -2.764 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.751 9.629 -1.801 1.00 0.00 N ATOM 494 CE2 TRP A 33 -12.242 10.058 -2.994 1.00 0.00 C ATOM 495 CE3 TRP A 33 -10.175 10.969 -3.842 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -12.832 10.108 -4.253 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -10.766 11.018 -5.090 1.00 0.00 C ATOM 498 CH2 TRP A 33 -12.081 10.590 -5.285 1.00 0.00 C ATOM 0 H TRP A 33 -8.994 8.247 -1.632 1.00 0.00 H new ATOM 0 HA TRP A 33 -7.801 10.893 -2.027 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.426 10.092 0.359 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.309 11.647 -0.441 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -11.928 9.506 0.209 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -13.692 9.264 -1.656 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -9.157 11.303 -3.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -13.848 9.777 -4.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -10.201 11.394 -5.930 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -12.513 10.642 -6.274 1.00 0.00 H new ATOM 509 N ARG A 34 -6.236 10.911 0.005 1.00 0.00 N ATOM 510 CA ARG A 34 -5.148 10.799 0.970 1.00 0.00 C ATOM 511 C ARG A 34 -5.699 10.574 2.373 1.00 0.00 C ATOM 512 O ARG A 34 -5.064 9.944 3.220 1.00 0.00 O ATOM 513 CB ARG A 34 -4.277 12.058 0.930 1.00 0.00 C ATOM 514 CG ARG A 34 -3.051 11.986 1.822 1.00 0.00 C ATOM 515 CD ARG A 34 -3.325 12.470 3.235 1.00 0.00 C ATOM 516 NE ARG A 34 -2.341 11.950 4.182 1.00 0.00 N ATOM 517 CZ ARG A 34 -1.692 12.688 5.079 1.00 0.00 C ATOM 518 NH1 ARG A 34 -1.883 14.000 5.137 1.00 0.00 N ATOM 519 NH2 ARG A 34 -0.838 12.108 5.911 1.00 0.00 N ATOM 0 H ARG A 34 -6.351 11.842 -0.396 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.532 9.940 0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.957 12.234 -0.097 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.881 12.915 1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.693 10.957 1.858 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.253 12.586 1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.311 13.560 3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.324 12.158 3.540 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.137 10.951 4.153 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.531 14.450 4.491 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.381 14.558 5.828 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.681 11.101 5.861 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.338 12.669 6.601 1.00 0.00 H new ATOM 533 N GLN A 35 -6.890 11.101 2.600 1.00 0.00 N ATOM 534 CA GLN A 35 -7.582 10.963 3.883 1.00 0.00 C ATOM 535 C GLN A 35 -7.862 9.506 4.260 1.00 0.00 C ATOM 536 O GLN A 35 -8.364 9.239 5.349 1.00 0.00 O ATOM 537 CB GLN A 35 -8.903 11.723 3.862 1.00 0.00 C ATOM 538 CG GLN A 35 -9.784 11.380 2.676 1.00 0.00 C ATOM 539 CD GLN A 35 -11.171 11.975 2.791 1.00 0.00 C ATOM 540 OE1 GLN A 35 -11.417 13.102 2.363 1.00 0.00 O ATOM 541 NE2 GLN A 35 -12.093 11.217 3.360 1.00 0.00 N ATOM 0 H GLN A 35 -7.409 11.637 1.905 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.910 11.381 4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.448 11.512 4.782 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.696 12.793 3.853 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.313 11.740 1.762 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.863 10.296 2.588 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.849 10.288 3.702 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -13.048 11.562 3.457 1.00 0.00 H new ATOM 550 N LYS A 36 -7.575 8.576 3.362 1.00 0.00 N ATOM 551 CA LYS A 36 -7.717 7.156 3.664 1.00 0.00 C ATOM 552 C LYS A 36 -6.501 6.361 3.203 1.00 0.00 C ATOM 553 O LYS A 36 -5.913 6.638 2.159 1.00 0.00 O ATOM 554 CB LYS A 36 -9.002 6.581 3.061 1.00 0.00 C ATOM 555 CG LYS A 36 -9.243 6.950 1.609 1.00 0.00 C ATOM 556 CD LYS A 36 -10.702 7.312 1.352 1.00 0.00 C ATOM 557 CE LYS A 36 -11.651 6.116 1.441 1.00 0.00 C ATOM 558 NZ LYS A 36 -11.748 5.532 2.806 1.00 0.00 N ATOM 0 H LYS A 36 -7.243 8.776 2.419 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.784 7.064 4.748 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.972 5.495 3.145 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.850 6.923 3.654 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.606 7.792 1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.957 6.115 0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.013 8.067 2.073 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.788 7.761 0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -12.644 6.426 1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.316 5.344 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -12.668 5.060 2.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.985 4.839 2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.659 6.288 3.514 1.00 0.00 H new ATOM 572 N THR A 37 -6.148 5.364 3.997 1.00 0.00 N ATOM 573 CA THR A 37 -4.951 4.571 3.779 1.00 0.00 C ATOM 574 C THR A 37 -5.292 3.241 3.108 1.00 0.00 C ATOM 575 O THR A 37 -6.378 2.698 3.316 1.00 0.00 O ATOM 576 CB THR A 37 -4.254 4.307 5.128 1.00 0.00 C ATOM 577 OG1 THR A 37 -3.927 5.558 5.749 1.00 0.00 O ATOM 578 CG2 THR A 37 -2.989 3.485 4.952 1.00 0.00 C ATOM 0 H THR A 37 -6.687 5.081 4.815 1.00 0.00 H new ATOM 0 HA THR A 37 -4.283 5.127 3.121 1.00 0.00 H new ATOM 0 HB THR A 37 -4.940 3.741 5.758 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.099 5.500 6.712 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.525 3.319 5.924 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.239 2.525 4.500 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.294 4.020 4.305 1.00 0.00 H new ATOM 586 N CYS A 38 -4.373 2.731 2.295 1.00 0.00 N ATOM 587 CA CYS A 38 -4.559 1.444 1.650 1.00 0.00 C ATOM 588 C CYS A 38 -3.874 0.368 2.490 1.00 0.00 C ATOM 589 O CYS A 38 -2.654 0.252 2.481 1.00 0.00 O ATOM 590 CB CYS A 38 -3.970 1.495 0.238 1.00 0.00 C ATOM 591 SG CYS A 38 -4.591 0.218 -0.898 1.00 0.00 S ATOM 0 H CYS A 38 -3.492 3.193 2.069 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.620 1.206 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.178 2.475 -0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.886 1.402 0.309 1.00 0.00 H new ATOM 596 N CYS A 39 -4.652 -0.387 3.245 1.00 0.00 N ATOM 597 CA CYS A 39 -4.091 -1.354 4.180 1.00 0.00 C ATOM 598 C CYS A 39 -4.241 -2.776 3.668 1.00 0.00 C ATOM 599 O CYS A 39 -5.338 -3.339 3.676 1.00 0.00 O ATOM 600 CB CYS A 39 -4.766 -1.226 5.543 1.00 0.00 C ATOM 601 SG CYS A 39 -4.512 0.391 6.347 1.00 0.00 S ATOM 0 H CYS A 39 -5.671 -0.352 3.231 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.027 -1.137 4.278 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.836 -1.397 5.425 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.388 -2.010 6.199 1.00 0.00 H new ATOM 606 N VAL A 40 -3.137 -3.353 3.225 1.00 0.00 N ATOM 607 CA VAL A 40 -3.140 -4.723 2.741 1.00 0.00 C ATOM 608 C VAL A 40 -2.598 -5.657 3.803 1.00 0.00 C ATOM 609 O VAL A 40 -1.783 -5.255 4.637 1.00 0.00 O ATOM 610 CB VAL A 40 -2.298 -4.882 1.454 1.00 0.00 C ATOM 611 CG1 VAL A 40 -0.815 -4.813 1.745 1.00 0.00 C ATOM 612 CG2 VAL A 40 -2.656 -6.169 0.727 1.00 0.00 C ATOM 0 H VAL A 40 -2.227 -2.894 3.190 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.174 -4.978 2.510 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.538 -4.045 0.798 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.256 -4.929 0.816 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.577 -3.849 2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.542 -5.612 2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.050 -6.258 -0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.463 -7.021 1.379 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.711 -6.152 0.455 1.00 0.00 H new ATOM 622 N ASP A 41 -3.082 -6.891 3.794 1.00 0.00 N ATOM 623 CA ASP A 41 -2.520 -7.930 4.634 1.00 0.00 C ATOM 624 C ASP A 41 -1.102 -8.195 4.182 1.00 0.00 C ATOM 625 O ASP A 41 -0.872 -8.755 3.108 1.00 0.00 O ATOM 626 CB ASP A 41 -3.365 -9.195 4.557 1.00 0.00 C ATOM 627 CG ASP A 41 -2.777 -10.359 5.336 1.00 0.00 C ATOM 628 OD1 ASP A 41 -1.886 -11.053 4.798 1.00 0.00 O ATOM 629 OD2 ASP A 41 -3.231 -10.610 6.471 1.00 0.00 O ATOM 0 H ASP A 41 -3.863 -7.194 3.212 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.515 -7.606 5.675 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.364 -8.980 4.937 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.477 -9.486 3.512 1.00 0.00 H new ATOM 634 N THR A 42 -0.159 -7.752 4.984 1.00 0.00 N ATOM 635 CA THR A 42 1.227 -7.735 4.587 1.00 0.00 C ATOM 636 C THR A 42 2.011 -8.900 5.181 1.00 0.00 C ATOM 637 O THR A 42 2.625 -8.772 6.243 1.00 0.00 O ATOM 638 CB THR A 42 1.875 -6.407 5.022 1.00 0.00 C ATOM 639 OG1 THR A 42 1.545 -6.134 6.390 1.00 0.00 O ATOM 640 CG2 THR A 42 1.410 -5.253 4.142 1.00 0.00 C ATOM 0 H THR A 42 -0.332 -7.396 5.924 1.00 0.00 H new ATOM 0 HA THR A 42 1.257 -7.834 3.502 1.00 0.00 H new ATOM 0 HB THR A 42 2.955 -6.504 4.915 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.766 -6.913 6.942 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.884 -4.329 4.473 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.686 -5.451 3.106 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.327 -5.152 4.216 1.00 0.00 H new ATOM 648 N THR A 43 1.979 -10.036 4.501 1.00 0.00 N ATOM 649 CA THR A 43 2.837 -11.147 4.844 1.00 0.00 C ATOM 650 C THR A 43 3.839 -11.420 3.713 1.00 0.00 C ATOM 651 O THR A 43 5.042 -11.275 3.903 1.00 0.00 O ATOM 652 CB THR A 43 2.022 -12.416 5.213 1.00 0.00 C ATOM 653 OG1 THR A 43 2.894 -13.539 5.391 1.00 0.00 O ATOM 654 CG2 THR A 43 0.972 -12.745 4.164 1.00 0.00 C ATOM 0 H THR A 43 1.363 -10.208 3.706 1.00 0.00 H new ATOM 0 HA THR A 43 3.401 -10.873 5.735 1.00 0.00 H new ATOM 0 HB THR A 43 1.506 -12.203 6.149 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.365 -14.330 5.625 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.426 -13.640 4.464 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.277 -11.910 4.070 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.459 -12.921 3.205 1.00 0.00 H new ATOM 662 N SER A 44 3.340 -11.851 2.559 1.00 0.00 N ATOM 663 CA SER A 44 4.175 -12.115 1.394 1.00 0.00 C ATOM 664 C SER A 44 4.156 -10.946 0.404 1.00 0.00 C ATOM 665 O SER A 44 5.193 -10.383 0.050 1.00 0.00 O ATOM 666 CB SER A 44 3.703 -13.397 0.718 1.00 0.00 C ATOM 667 OG SER A 44 4.650 -13.868 -0.226 1.00 0.00 O ATOM 0 H SER A 44 2.347 -12.027 2.406 1.00 0.00 H new ATOM 0 HA SER A 44 5.206 -12.234 1.728 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.528 -14.164 1.473 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.750 -13.217 0.220 1.00 0.00 H new ATOM 0 HG SER A 44 4.318 -14.692 -0.640 1.00 0.00 H new ATOM 673 N ASP A 45 2.951 -10.585 -0.028 1.00 0.00 N ATOM 674 CA ASP A 45 2.747 -9.628 -1.117 1.00 0.00 C ATOM 675 C ASP A 45 3.088 -8.199 -0.698 1.00 0.00 C ATOM 676 O ASP A 45 3.128 -7.293 -1.527 1.00 0.00 O ATOM 677 CB ASP A 45 1.296 -9.703 -1.603 1.00 0.00 C ATOM 678 CG ASP A 45 1.095 -9.031 -2.947 1.00 0.00 C ATOM 679 OD1 ASP A 45 0.521 -7.923 -2.987 1.00 0.00 O ATOM 680 OD2 ASP A 45 1.515 -9.610 -3.971 1.00 0.00 O ATOM 0 H ASP A 45 2.084 -10.948 0.367 1.00 0.00 H new ATOM 0 HA ASP A 45 3.423 -9.897 -1.928 1.00 0.00 H new ATOM 0 HB2 ASP A 45 0.995 -10.748 -1.675 1.00 0.00 H new ATOM 0 HB3 ASP A 45 0.645 -9.234 -0.865 1.00 0.00 H new ATOM 685 N PHE A 46 3.341 -8.019 0.597 1.00 0.00 N ATOM 686 CA PHE A 46 3.655 -6.707 1.186 1.00 0.00 C ATOM 687 C PHE A 46 4.846 -6.018 0.524 1.00 0.00 C ATOM 688 O PHE A 46 5.141 -4.862 0.794 1.00 0.00 O ATOM 689 CB PHE A 46 3.914 -6.860 2.671 1.00 0.00 C ATOM 690 CG PHE A 46 5.228 -7.467 3.021 1.00 0.00 C ATOM 691 CD1 PHE A 46 5.591 -8.666 2.475 1.00 0.00 C ATOM 692 CD2 PHE A 46 6.074 -6.851 3.914 1.00 0.00 C ATOM 693 CE1 PHE A 46 6.787 -9.260 2.800 1.00 0.00 C ATOM 694 CE2 PHE A 46 7.279 -7.430 4.252 1.00 0.00 C ATOM 695 CZ PHE A 46 7.639 -8.641 3.693 1.00 0.00 C ATOM 0 H PHE A 46 3.335 -8.780 1.276 1.00 0.00 H new ATOM 0 HA PHE A 46 2.787 -6.070 1.014 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.848 -5.878 3.139 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.122 -7.472 3.102 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.927 -9.155 1.777 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.792 -5.906 4.354 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.059 -10.207 2.359 1.00 0.00 H new ATOM 0 HE2 PHE A 46 7.939 -6.938 4.951 1.00 0.00 H new ATOM 0 HZ PHE A 46 8.581 -9.101 3.953 1.00 0.00 H new ATOM 705 N HIS A 47 5.520 -6.751 -0.331 1.00 0.00 N ATOM 706 CA HIS A 47 6.607 -6.222 -1.157 1.00 0.00 C ATOM 707 C HIS A 47 6.135 -5.115 -2.111 1.00 0.00 C ATOM 708 O HIS A 47 6.929 -4.602 -2.884 1.00 0.00 O ATOM 709 CB HIS A 47 7.293 -7.341 -1.941 1.00 0.00 C ATOM 710 CG HIS A 47 8.216 -8.160 -1.094 1.00 0.00 C ATOM 711 ND1 HIS A 47 9.429 -7.689 -0.644 1.00 0.00 N ATOM 712 CD2 HIS A 47 8.087 -9.407 -0.587 1.00 0.00 C ATOM 713 CE1 HIS A 47 10.005 -8.609 0.103 1.00 0.00 C ATOM 714 NE2 HIS A 47 9.213 -9.664 0.155 1.00 0.00 N ATOM 0 H HIS A 47 5.336 -7.743 -0.482 1.00 0.00 H new ATOM 0 HA HIS A 47 7.328 -5.775 -0.473 1.00 0.00 H new ATOM 0 HB2 HIS A 47 6.534 -7.991 -2.377 1.00 0.00 H new ATOM 0 HB3 HIS A 47 7.855 -6.907 -2.768 1.00 0.00 H new ATOM 0 HD2 HIS A 47 7.253 -10.076 -0.738 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.964 -8.516 0.591 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.406 -10.527 0.663 1.00 0.00 H new ATOM 723 N THR A 48 4.843 -4.778 -2.043 1.00 0.00 N ATOM 724 CA THR A 48 4.150 -3.838 -2.948 1.00 0.00 C ATOM 725 C THR A 48 4.883 -2.499 -3.215 1.00 0.00 C ATOM 726 O THR A 48 4.452 -1.723 -4.067 1.00 0.00 O ATOM 727 CB THR A 48 2.779 -3.502 -2.328 1.00 0.00 C ATOM 728 OG1 THR A 48 2.078 -4.705 -2.002 1.00 0.00 O ATOM 729 CG2 THR A 48 1.922 -2.645 -3.248 1.00 0.00 C ATOM 0 H THR A 48 4.222 -5.164 -1.331 1.00 0.00 H new ATOM 0 HA THR A 48 4.090 -4.347 -3.910 1.00 0.00 H new ATOM 0 HB THR A 48 2.970 -2.926 -1.423 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.209 -4.481 -1.607 1.00 0.00 H new ATOM 0 HG21 THR A 48 0.967 -2.436 -2.766 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.437 -1.707 -3.455 1.00 0.00 H new ATOM 0 HG23 THR A 48 1.747 -3.177 -4.183 1.00 0.00 H new ATOM 737 N CYS A 49 5.976 -2.231 -2.518 1.00 0.00 N ATOM 738 CA CYS A 49 6.669 -0.947 -2.634 1.00 0.00 C ATOM 739 C CYS A 49 6.866 -0.511 -4.095 1.00 0.00 C ATOM 740 O CYS A 49 6.465 0.592 -4.462 1.00 0.00 O ATOM 741 CB CYS A 49 8.022 -0.986 -1.915 1.00 0.00 C ATOM 742 SG CYS A 49 9.310 -1.978 -2.741 1.00 0.00 S ATOM 0 H CYS A 49 6.407 -2.884 -1.863 1.00 0.00 H new ATOM 0 HA CYS A 49 6.027 -0.208 -2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 49 8.387 0.035 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.871 -1.380 -0.910 1.00 0.00 H new ATOM 747 N GLN A 50 7.452 -1.375 -4.928 1.00 0.00 N ATOM 748 CA GLN A 50 7.729 -1.031 -6.320 1.00 0.00 C ATOM 749 C GLN A 50 6.444 -0.780 -7.097 1.00 0.00 C ATOM 750 O GLN A 50 6.438 -0.014 -8.059 1.00 0.00 O ATOM 751 CB GLN A 50 8.552 -2.121 -7.020 1.00 0.00 C ATOM 752 CG GLN A 50 7.876 -3.483 -7.097 1.00 0.00 C ATOM 753 CD GLN A 50 7.871 -4.197 -5.768 1.00 0.00 C ATOM 754 OE1 GLN A 50 8.792 -4.041 -4.968 1.00 0.00 O ATOM 755 NE2 GLN A 50 6.832 -4.965 -5.509 1.00 0.00 N ATOM 0 H GLN A 50 7.742 -2.316 -4.661 1.00 0.00 H new ATOM 0 HA GLN A 50 8.315 -0.112 -6.304 1.00 0.00 H new ATOM 0 HB2 GLN A 50 8.783 -1.788 -8.032 1.00 0.00 H new ATOM 0 HB3 GLN A 50 9.502 -2.232 -6.496 1.00 0.00 H new ATOM 0 HG2 GLN A 50 6.850 -3.358 -7.443 1.00 0.00 H new ATOM 0 HG3 GLN A 50 8.389 -4.099 -7.836 1.00 0.00 H new ATOM 0 HE21 GLN A 50 6.089 -5.068 -6.200 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.771 -5.457 -4.617 1.00 0.00 H new ATOM 764 N ASP A 51 5.358 -1.404 -6.666 1.00 0.00 N ATOM 765 CA ASP A 51 4.085 -1.269 -7.356 1.00 0.00 C ATOM 766 C ASP A 51 3.499 0.116 -7.110 1.00 0.00 C ATOM 767 O ASP A 51 2.900 0.718 -8.001 1.00 0.00 O ATOM 768 CB ASP A 51 3.099 -2.346 -6.900 1.00 0.00 C ATOM 769 CG ASP A 51 1.821 -2.343 -7.715 1.00 0.00 C ATOM 770 OD1 ASP A 51 0.870 -1.639 -7.330 1.00 0.00 O ATOM 771 OD2 ASP A 51 1.760 -3.048 -8.744 1.00 0.00 O ATOM 0 H ASP A 51 5.333 -2.007 -5.844 1.00 0.00 H new ATOM 0 HA ASP A 51 4.261 -1.397 -8.424 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.573 -3.324 -6.977 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.856 -2.191 -5.849 1.00 0.00 H new ATOM 776 N LYS A 52 3.695 0.629 -5.896 1.00 0.00 N ATOM 777 CA LYS A 52 3.268 1.985 -5.565 1.00 0.00 C ATOM 778 C LYS A 52 4.175 3.007 -6.222 1.00 0.00 C ATOM 779 O LYS A 52 3.802 4.165 -6.401 1.00 0.00 O ATOM 780 CB LYS A 52 3.306 2.240 -4.061 1.00 0.00 C ATOM 781 CG LYS A 52 2.117 1.707 -3.289 1.00 0.00 C ATOM 782 CD LYS A 52 1.807 2.603 -2.092 1.00 0.00 C ATOM 783 CE LYS A 52 0.965 3.830 -2.463 1.00 0.00 C ATOM 784 NZ LYS A 52 1.492 4.598 -3.631 1.00 0.00 N ATOM 0 H LYS A 52 4.145 0.128 -5.130 1.00 0.00 H new ATOM 0 HA LYS A 52 2.245 2.083 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 52 4.213 1.793 -3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.377 3.314 -3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.247 1.652 -3.943 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.324 0.693 -2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.278 2.021 -1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.743 2.934 -1.641 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.052 3.507 -2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.909 4.494 -1.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.881 5.420 -3.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.458 4.923 -3.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.504 3.986 -4.472 1.00 0.00 H new ATOM 798 N GLY A 53 5.366 2.565 -6.571 1.00 0.00 N ATOM 799 CA GLY A 53 6.390 3.466 -7.038 1.00 0.00 C ATOM 800 C GLY A 53 7.600 3.419 -6.132 1.00 0.00 C ATOM 801 O GLY A 53 8.020 4.436 -5.578 1.00 0.00 O ATOM 0 H GLY A 53 5.645 1.585 -6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 53 6.680 3.199 -8.054 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.997 4.482 -7.076 1.00 0.00 H new ATOM 805 N GLY A 54 8.143 2.226 -5.964 1.00 0.00 N ATOM 806 CA GLY A 54 9.279 2.039 -5.090 1.00 0.00 C ATOM 807 C GLY A 54 10.580 2.221 -5.820 1.00 0.00 C ATOM 808 O GLY A 54 10.955 1.409 -6.664 1.00 0.00 O ATOM 0 H GLY A 54 7.814 1.376 -6.422 1.00 0.00 H new ATOM 0 HA2 GLY A 54 9.223 2.748 -4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 54 9.243 1.040 -4.655 1.00 0.00 H new ATOM 812 N HIS A 55 11.256 3.298 -5.503 1.00 0.00 N ATOM 813 CA HIS A 55 12.494 3.650 -6.174 1.00 0.00 C ATOM 814 C HIS A 55 13.689 3.294 -5.309 1.00 0.00 C ATOM 815 O HIS A 55 13.594 3.281 -4.083 1.00 0.00 O ATOM 816 CB HIS A 55 12.507 5.137 -6.516 1.00 0.00 C ATOM 817 CG HIS A 55 11.443 5.529 -7.495 1.00 0.00 C ATOM 818 ND1 HIS A 55 11.704 5.821 -8.814 1.00 0.00 N ATOM 819 CD2 HIS A 55 10.104 5.666 -7.340 1.00 0.00 C ATOM 820 CE1 HIS A 55 10.575 6.120 -9.428 1.00 0.00 C ATOM 821 NE2 HIS A 55 9.588 6.033 -8.558 1.00 0.00 N ATOM 0 H HIS A 55 10.970 3.955 -4.777 1.00 0.00 H new ATOM 0 HA HIS A 55 12.559 3.080 -7.101 1.00 0.00 H new ATOM 0 HB2 HIS A 55 12.379 5.714 -5.600 1.00 0.00 H new ATOM 0 HB3 HIS A 55 13.482 5.400 -6.925 1.00 0.00 H new ATOM 0 HD2 HIS A 55 9.546 5.515 -6.428 1.00 0.00 H new ATOM 0 HE1 HIS A 55 10.476 6.391 -10.469 1.00 0.00 H new ATOM 0 HE2 HIS A 55 8.603 6.209 -8.757 1.00 0.00 H new ATOM 830 N CYS A 56 14.812 3.021 -5.944 1.00 0.00 N ATOM 831 CA CYS A 56 16.013 2.646 -5.226 1.00 0.00 C ATOM 832 C CYS A 56 16.920 3.844 -5.056 1.00 0.00 C ATOM 833 O CYS A 56 17.416 4.409 -6.032 1.00 0.00 O ATOM 834 CB CYS A 56 16.739 1.515 -5.949 1.00 0.00 C ATOM 835 SG CYS A 56 15.895 -0.096 -5.799 1.00 0.00 S ATOM 0 H CYS A 56 14.917 3.052 -6.958 1.00 0.00 H new ATOM 0 HA CYS A 56 15.728 2.288 -4.237 1.00 0.00 H new ATOM 0 HB2 CYS A 56 16.835 1.770 -7.004 1.00 0.00 H new ATOM 0 HB3 CYS A 56 17.749 1.427 -5.549 1.00 0.00 H new ATOM 840 N VAL A 57 17.113 4.246 -3.814 1.00 0.00 N ATOM 841 CA VAL A 57 17.938 5.397 -3.514 1.00 0.00 C ATOM 842 C VAL A 57 19.047 5.017 -2.548 1.00 0.00 C ATOM 843 O VAL A 57 18.854 4.193 -1.648 1.00 0.00 O ATOM 844 CB VAL A 57 17.107 6.559 -2.928 1.00 0.00 C ATOM 845 CG1 VAL A 57 15.965 6.914 -3.858 1.00 0.00 C ATOM 846 CG2 VAL A 57 16.589 6.225 -1.536 1.00 0.00 C ATOM 0 H VAL A 57 16.708 3.790 -2.996 1.00 0.00 H new ATOM 0 HA VAL A 57 18.377 5.737 -4.452 1.00 0.00 H new ATOM 0 HB VAL A 57 17.761 7.426 -2.835 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.389 7.735 -3.430 1.00 0.00 H new ATOM 0 HG12 VAL A 57 16.365 7.217 -4.826 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.318 6.046 -3.988 1.00 0.00 H new ATOM 0 HG21 VAL A 57 16.008 7.064 -1.153 1.00 0.00 H new ATOM 0 HG22 VAL A 57 15.956 5.339 -1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 57 17.431 6.033 -0.871 1.00 0.00 H new ATOM 856 N SER A 58 20.215 5.587 -2.778 1.00 0.00 N ATOM 857 CA SER A 58 21.359 5.367 -1.922 1.00 0.00 C ATOM 858 C SER A 58 21.149 6.123 -0.618 1.00 0.00 C ATOM 859 O SER A 58 20.319 7.033 -0.554 1.00 0.00 O ATOM 860 CB SER A 58 22.628 5.850 -2.639 1.00 0.00 C ATOM 861 OG SER A 58 22.698 7.265 -2.679 1.00 0.00 O ATOM 0 H SER A 58 20.394 6.214 -3.562 1.00 0.00 H new ATOM 0 HA SER A 58 21.472 4.306 -1.699 1.00 0.00 H new ATOM 0 HB2 SER A 58 23.507 5.456 -2.129 1.00 0.00 H new ATOM 0 HB3 SER A 58 22.645 5.455 -3.655 1.00 0.00 H new ATOM 0 HG SER A 58 22.884 7.558 -3.596 1.00 0.00 H new ATOM 867 N PRO A 59 21.894 5.773 0.439 1.00 0.00 N ATOM 868 CA PRO A 59 21.780 6.459 1.728 1.00 0.00 C ATOM 869 C PRO A 59 22.277 7.901 1.642 1.00 0.00 C ATOM 870 O PRO A 59 22.218 8.651 2.615 1.00 0.00 O ATOM 871 CB PRO A 59 22.673 5.633 2.657 1.00 0.00 C ATOM 872 CG PRO A 59 23.637 4.945 1.753 1.00 0.00 C ATOM 873 CD PRO A 59 22.897 4.692 0.471 1.00 0.00 C ATOM 0 HA PRO A 59 20.748 6.526 2.073 1.00 0.00 H new ATOM 0 HB2 PRO A 59 23.190 6.269 3.375 1.00 0.00 H new ATOM 0 HB3 PRO A 59 22.088 4.914 3.231 1.00 0.00 H new ATOM 0 HG2 PRO A 59 24.518 5.563 1.579 1.00 0.00 H new ATOM 0 HG3 PRO A 59 23.985 4.011 2.193 1.00 0.00 H new ATOM 0 HD2 PRO A 59 23.561 4.734 -0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 59 22.428 3.708 0.465 1.00 0.00 H new ATOM 881 N LYS A 60 22.766 8.271 0.461 1.00 0.00 N ATOM 882 CA LYS A 60 23.260 9.613 0.205 1.00 0.00 C ATOM 883 C LYS A 60 22.253 10.399 -0.632 1.00 0.00 C ATOM 884 O LYS A 60 22.436 11.589 -0.891 1.00 0.00 O ATOM 885 CB LYS A 60 24.605 9.536 -0.516 1.00 0.00 C ATOM 886 CG LYS A 60 25.651 8.740 0.246 1.00 0.00 C ATOM 887 CD LYS A 60 26.914 8.540 -0.574 1.00 0.00 C ATOM 888 CE LYS A 60 27.939 7.727 0.195 1.00 0.00 C ATOM 889 NZ LYS A 60 29.157 7.454 -0.610 1.00 0.00 N ATOM 0 H LYS A 60 22.829 7.646 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 60 23.394 10.130 1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 60 24.458 9.084 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 60 24.978 10.546 -0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 60 25.897 9.257 1.173 1.00 0.00 H new ATOM 0 HG3 LYS A 60 25.239 7.769 0.522 1.00 0.00 H new ATOM 0 HD2 LYS A 60 26.669 8.034 -1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 60 27.337 9.509 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 60 28.218 8.262 1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 60 27.492 6.783 0.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 29.829 6.896 -0.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 28.896 6.920 -1.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 29.600 8.354 -0.886 1.00 0.00 H new ATOM 903 N ILE A 61 21.195 9.720 -1.059 1.00 0.00 N ATOM 904 CA ILE A 61 20.107 10.364 -1.776 1.00 0.00 C ATOM 905 C ILE A 61 19.165 11.005 -0.776 1.00 0.00 C ATOM 906 O ILE A 61 18.958 10.474 0.317 1.00 0.00 O ATOM 907 CB ILE A 61 19.312 9.355 -2.639 1.00 0.00 C ATOM 908 CG1 ILE A 61 20.215 8.715 -3.690 1.00 0.00 C ATOM 909 CG2 ILE A 61 18.115 10.022 -3.306 1.00 0.00 C ATOM 910 CD1 ILE A 61 20.671 9.652 -4.784 1.00 0.00 C ATOM 0 H ILE A 61 21.070 8.718 -0.919 1.00 0.00 H new ATOM 0 HA ILE A 61 20.538 11.114 -2.440 1.00 0.00 H new ATOM 0 HB ILE A 61 18.939 8.574 -1.976 1.00 0.00 H new ATOM 0 HG12 ILE A 61 21.093 8.304 -3.193 1.00 0.00 H new ATOM 0 HG13 ILE A 61 19.685 7.878 -4.144 1.00 0.00 H new ATOM 0 HG21 ILE A 61 17.577 9.288 -3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 61 17.450 10.425 -2.542 1.00 0.00 H new ATOM 0 HG23 ILE A 61 18.461 10.831 -3.949 1.00 0.00 H new ATOM 0 HD11 ILE A 61 21.307 9.111 -5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 61 19.802 10.045 -5.312 1.00 0.00 H new ATOM 0 HD13 ILE A 61 21.233 10.477 -4.346 1.00 0.00 H new ATOM 922 N ARG A 62 18.612 12.143 -1.132 1.00 0.00 N ATOM 923 CA ARG A 62 17.649 12.799 -0.268 1.00 0.00 C ATOM 924 C ARG A 62 16.235 12.530 -0.760 1.00 0.00 C ATOM 925 O ARG A 62 15.674 13.283 -1.554 1.00 0.00 O ATOM 926 CB ARG A 62 17.919 14.305 -0.170 1.00 0.00 C ATOM 927 CG ARG A 62 19.091 14.660 0.736 1.00 0.00 C ATOM 928 CD ARG A 62 20.431 14.267 0.132 1.00 0.00 C ATOM 929 NE ARG A 62 21.545 14.540 1.039 1.00 0.00 N ATOM 930 CZ ARG A 62 22.815 14.663 0.648 1.00 0.00 C ATOM 931 NH1 ARG A 62 23.133 14.579 -0.638 1.00 0.00 N ATOM 932 NH2 ARG A 62 23.767 14.885 1.547 1.00 0.00 N ATOM 0 H ARG A 62 18.808 12.632 -2.005 1.00 0.00 H new ATOM 0 HA ARG A 62 17.754 12.385 0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 62 18.112 14.696 -1.169 1.00 0.00 H new ATOM 0 HB3 ARG A 62 17.022 14.803 0.199 1.00 0.00 H new ATOM 0 HG2 ARG A 62 19.084 15.732 0.931 1.00 0.00 H new ATOM 0 HG3 ARG A 62 18.968 14.160 1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 62 20.419 13.206 -0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 62 20.581 14.811 -0.800 1.00 0.00 H new ATOM 0 HE ARG A 62 21.338 14.643 2.033 1.00 0.00 H new ATOM 0 HH11 ARG A 62 22.405 14.420 -1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 62 24.106 14.674 -0.930 1.00 0.00 H new ATOM 0 HH21 ARG A 62 23.527 14.961 2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 62 24.738 14.979 1.249 1.00 0.00 H new ATOM 946 N CYS A 63 15.686 11.425 -0.297 1.00 0.00 N ATOM 947 CA CYS A 63 14.337 11.016 -0.644 1.00 0.00 C ATOM 948 C CYS A 63 13.593 10.596 0.606 1.00 0.00 C ATOM 949 O CYS A 63 14.212 10.214 1.602 1.00 0.00 O ATOM 950 CB CYS A 63 14.390 9.859 -1.647 1.00 0.00 C ATOM 951 SG CYS A 63 12.758 9.228 -2.160 1.00 0.00 S ATOM 0 H CYS A 63 16.164 10.781 0.334 1.00 0.00 H new ATOM 0 HA CYS A 63 13.810 11.853 -1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 63 14.933 10.187 -2.533 1.00 0.00 H new ATOM 0 HB3 CYS A 63 14.961 9.040 -1.208 1.00 0.00 H new ATOM 956 N LEU A 64 12.274 10.695 0.576 1.00 0.00 N ATOM 957 CA LEU A 64 11.473 10.115 1.630 1.00 0.00 C ATOM 958 C LEU A 64 11.481 8.604 1.460 1.00 0.00 C ATOM 959 O LEU A 64 10.573 8.014 0.869 1.00 0.00 O ATOM 960 CB LEU A 64 10.053 10.656 1.580 1.00 0.00 C ATOM 961 CG LEU A 64 9.923 12.159 1.819 1.00 0.00 C ATOM 962 CD1 LEU A 64 8.476 12.517 2.055 1.00 0.00 C ATOM 963 CD2 LEU A 64 10.778 12.602 2.997 1.00 0.00 C ATOM 0 H LEU A 64 11.745 11.166 -0.158 1.00 0.00 H new ATOM 0 HA LEU A 64 11.890 10.378 2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 64 9.625 10.421 0.605 1.00 0.00 H new ATOM 0 HB3 LEU A 64 9.455 10.132 2.326 1.00 0.00 H new ATOM 0 HG LEU A 64 10.280 12.681 0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 64 8.390 13.590 2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 64 7.885 12.239 1.182 1.00 0.00 H new ATOM 0 HD13 LEU A 64 8.106 11.981 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 64 10.666 13.676 3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 64 10.458 12.077 3.897 1.00 0.00 H new ATOM 0 HD23 LEU A 64 11.824 12.371 2.795 1.00 0.00 H new ATOM 975 N GLU A 65 12.519 7.994 2.001 1.00 0.00 N ATOM 976 CA GLU A 65 12.769 6.579 1.818 1.00 0.00 C ATOM 977 C GLU A 65 12.033 5.733 2.843 1.00 0.00 C ATOM 978 O GLU A 65 11.427 6.259 3.782 1.00 0.00 O ATOM 979 CB GLU A 65 14.272 6.281 1.869 1.00 0.00 C ATOM 980 CG GLU A 65 14.956 6.743 3.146 1.00 0.00 C ATOM 981 CD GLU A 65 16.385 6.258 3.246 1.00 0.00 C ATOM 982 OE1 GLU A 65 17.308 7.049 2.960 1.00 0.00 O ATOM 983 OE2 GLU A 65 16.594 5.086 3.616 1.00 0.00 O ATOM 0 H GLU A 65 13.213 8.467 2.580 1.00 0.00 H new ATOM 0 HA GLU A 65 12.387 6.312 0.832 1.00 0.00 H new ATOM 0 HB2 GLU A 65 14.422 5.207 1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 65 14.755 6.760 1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 65 14.942 7.832 3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 65 14.393 6.383 4.007 1.00 0.00 H new ATOM 990 N GLU A 66 12.079 4.419 2.607 1.00 0.00 N ATOM 991 CA GLU A 66 11.505 3.404 3.490 1.00 0.00 C ATOM 992 C GLU A 66 10.029 3.189 3.213 1.00 0.00 C ATOM 993 O GLU A 66 9.162 3.632 3.964 1.00 0.00 O ATOM 994 CB GLU A 66 11.740 3.724 4.965 1.00 0.00 C ATOM 995 CG GLU A 66 13.205 3.887 5.311 1.00 0.00 C ATOM 996 CD GLU A 66 13.449 3.915 6.808 1.00 0.00 C ATOM 997 OE1 GLU A 66 13.401 2.842 7.448 1.00 0.00 O ATOM 998 OE2 GLU A 66 13.675 5.016 7.355 1.00 0.00 O ATOM 0 H GLU A 66 12.526 4.025 1.779 1.00 0.00 H new ATOM 0 HA GLU A 66 12.027 2.472 3.271 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.208 4.640 5.221 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.315 2.927 5.576 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.773 3.068 4.869 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.579 4.810 4.868 1.00 0.00 H new ATOM 1005 N GLN A 67 9.756 2.514 2.109 1.00 0.00 N ATOM 1006 CA GLN A 67 8.409 2.053 1.818 1.00 0.00 C ATOM 1007 C GLN A 67 8.259 0.595 2.246 1.00 0.00 C ATOM 1008 O GLN A 67 7.437 0.274 3.106 1.00 0.00 O ATOM 1009 CB GLN A 67 8.067 2.212 0.335 1.00 0.00 C ATOM 1010 CG GLN A 67 6.772 1.507 -0.050 1.00 0.00 C ATOM 1011 CD GLN A 67 5.831 2.358 -0.877 1.00 0.00 C ATOM 1012 OE1 GLN A 67 4.957 3.033 -0.340 1.00 0.00 O ATOM 1013 NE2 GLN A 67 6.008 2.344 -2.186 1.00 0.00 N ATOM 0 H GLN A 67 10.449 2.273 1.400 1.00 0.00 H new ATOM 0 HA GLN A 67 7.710 2.670 2.383 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.983 3.273 0.098 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.885 1.815 -0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 67 7.014 0.603 -0.609 1.00 0.00 H new ATOM 0 HG3 GLN A 67 6.258 1.192 0.858 1.00 0.00 H new ATOM 0 HE21 GLN A 67 6.745 1.770 -2.595 1.00 0.00 H new ATOM 0 HE22 GLN A 67 5.407 2.907 -2.788 1.00 0.00 H new ATOM 1022 N LEU A 68 9.072 -0.274 1.646 1.00 0.00 N ATOM 1023 CA LEU A 68 9.059 -1.701 1.965 1.00 0.00 C ATOM 1024 C LEU A 68 10.169 -2.422 1.207 1.00 0.00 C ATOM 1025 O LEU A 68 10.071 -2.618 0.001 1.00 0.00 O ATOM 1026 CB LEU A 68 7.709 -2.336 1.586 1.00 0.00 C ATOM 1027 CG LEU A 68 7.264 -3.531 2.444 1.00 0.00 C ATOM 1028 CD1 LEU A 68 8.314 -4.632 2.453 1.00 0.00 C ATOM 1029 CD2 LEU A 68 6.944 -3.082 3.862 1.00 0.00 C ATOM 0 H LEU A 68 9.752 -0.012 0.932 1.00 0.00 H new ATOM 0 HA LEU A 68 9.216 -1.802 3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 68 6.939 -1.566 1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 68 7.761 -2.659 0.546 1.00 0.00 H new ATOM 0 HG LEU A 68 6.359 -3.942 1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 68 7.966 -5.461 3.069 1.00 0.00 H new ATOM 0 HD12 LEU A 68 8.483 -4.982 1.435 1.00 0.00 H new ATOM 0 HD13 LEU A 68 9.246 -4.242 2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 68 6.631 -3.942 4.454 1.00 0.00 H new ATOM 0 HD22 LEU A 68 7.831 -2.636 4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 68 6.140 -2.346 3.838 1.00 0.00 H new ATOM 1041 N GLY A 69 11.221 -2.814 1.903 1.00 0.00 N ATOM 1042 CA GLY A 69 12.207 -3.676 1.292 1.00 0.00 C ATOM 1043 C GLY A 69 13.571 -3.040 1.136 1.00 0.00 C ATOM 1044 O GLY A 69 13.711 -1.812 1.128 1.00 0.00 O ATOM 0 H GLY A 69 11.410 -2.554 2.871 1.00 0.00 H new ATOM 0 HA2 GLY A 69 12.306 -4.580 1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 69 11.847 -3.984 0.310 1.00 0.00 H new ATOM 1048 N LEU A 70 14.578 -3.893 1.015 1.00 0.00 N ATOM 1049 CA LEU A 70 15.943 -3.457 0.798 1.00 0.00 C ATOM 1050 C LEU A 70 16.293 -3.641 -0.680 1.00 0.00 C ATOM 1051 O LEU A 70 15.985 -4.673 -1.281 1.00 0.00 O ATOM 1052 CB LEU A 70 16.888 -4.266 1.702 1.00 0.00 C ATOM 1053 CG LEU A 70 18.189 -3.562 2.112 1.00 0.00 C ATOM 1054 CD1 LEU A 70 18.835 -4.278 3.283 1.00 0.00 C ATOM 1055 CD2 LEU A 70 19.162 -3.498 0.951 1.00 0.00 C ATOM 0 H LEU A 70 14.468 -4.906 1.065 1.00 0.00 H new ATOM 0 HA LEU A 70 16.053 -2.403 1.052 1.00 0.00 H new ATOM 0 HB2 LEU A 70 16.346 -4.542 2.607 1.00 0.00 H new ATOM 0 HB3 LEU A 70 17.145 -5.193 1.189 1.00 0.00 H new ATOM 0 HG LEU A 70 17.937 -2.545 2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 70 19.756 -3.765 3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 70 18.151 -4.279 4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 70 19.063 -5.306 3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 70 20.075 -2.994 1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 70 19.401 -4.509 0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 70 18.710 -2.945 0.128 1.00 0.00 H new ATOM 1067 N CYS A 71 16.919 -2.627 -1.256 1.00 0.00 N ATOM 1068 CA CYS A 71 17.236 -2.606 -2.681 1.00 0.00 C ATOM 1069 C CYS A 71 18.488 -3.423 -3.005 1.00 0.00 C ATOM 1070 O CYS A 71 19.231 -3.789 -2.101 1.00 0.00 O ATOM 1071 CB CYS A 71 17.395 -1.161 -3.149 1.00 0.00 C ATOM 1072 SG CYS A 71 15.817 -0.355 -3.579 1.00 0.00 S ATOM 0 H CYS A 71 17.223 -1.794 -0.752 1.00 0.00 H new ATOM 0 HA CYS A 71 16.409 -3.072 -3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 71 17.885 -0.585 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 71 18.053 -1.140 -4.018 1.00 0.00 H new ATOM 1077 N PRO A 72 18.697 -3.773 -4.299 1.00 0.00 N ATOM 1078 CA PRO A 72 19.867 -4.535 -4.764 1.00 0.00 C ATOM 1079 C PRO A 72 21.167 -4.173 -4.040 1.00 0.00 C ATOM 1080 O PRO A 72 21.892 -5.057 -3.574 1.00 0.00 O ATOM 1081 CB PRO A 72 19.944 -4.147 -6.235 1.00 0.00 C ATOM 1082 CG PRO A 72 18.521 -3.971 -6.642 1.00 0.00 C ATOM 1083 CD PRO A 72 17.788 -3.462 -5.424 1.00 0.00 C ATOM 0 HA PRO A 72 19.756 -5.603 -4.577 1.00 0.00 H new ATOM 0 HB2 PRO A 72 20.515 -3.229 -6.375 1.00 0.00 H new ATOM 0 HB3 PRO A 72 20.434 -4.921 -6.826 1.00 0.00 H new ATOM 0 HG2 PRO A 72 18.438 -3.265 -7.468 1.00 0.00 H new ATOM 0 HG3 PRO A 72 18.096 -4.914 -6.985 1.00 0.00 H new ATOM 0 HD2 PRO A 72 17.593 -2.392 -5.495 1.00 0.00 H new ATOM 0 HD3 PRO A 72 16.823 -3.955 -5.305 1.00 0.00 H new ATOM 1091 N LEU A 73 21.468 -2.883 -3.942 1.00 0.00 N ATOM 1092 CA LEU A 73 22.627 -2.451 -3.177 1.00 0.00 C ATOM 1093 C LEU A 73 22.327 -2.542 -1.689 1.00 0.00 C ATOM 1094 O LEU A 73 21.246 -2.178 -1.232 1.00 0.00 O ATOM 1095 CB LEU A 73 23.044 -1.024 -3.506 1.00 0.00 C ATOM 1096 CG LEU A 73 23.570 -0.749 -4.913 1.00 0.00 C ATOM 1097 CD1 LEU A 73 24.406 -1.901 -5.428 1.00 0.00 C ATOM 1098 CD2 LEU A 73 22.436 -0.410 -5.866 1.00 0.00 C ATOM 0 H LEU A 73 20.934 -2.130 -4.376 1.00 0.00 H new ATOM 0 HA LEU A 73 23.449 -3.114 -3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 73 22.185 -0.375 -3.335 1.00 0.00 H new ATOM 0 HB3 LEU A 73 23.815 -0.726 -2.795 1.00 0.00 H new ATOM 0 HG LEU A 73 24.223 0.122 -4.857 1.00 0.00 H new ATOM 0 HD11 LEU A 73 24.764 -1.671 -6.432 1.00 0.00 H new ATOM 0 HD12 LEU A 73 25.258 -2.057 -4.766 1.00 0.00 H new ATOM 0 HD13 LEU A 73 23.799 -2.806 -5.458 1.00 0.00 H new ATOM 0 HD21 LEU A 73 22.841 -0.219 -6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 73 21.738 -1.246 -5.913 1.00 0.00 H new ATOM 0 HD23 LEU A 73 21.915 0.479 -5.510 1.00 0.00 H new ATOM 1110 N LYS A 74 23.324 -2.979 -0.943 1.00 0.00 N ATOM 1111 CA LYS A 74 23.147 -3.387 0.451 1.00 0.00 C ATOM 1112 C LYS A 74 22.709 -2.230 1.349 1.00 0.00 C ATOM 1113 O LYS A 74 22.028 -2.442 2.355 1.00 0.00 O ATOM 1114 CB LYS A 74 24.455 -3.982 0.974 1.00 0.00 C ATOM 1115 CG LYS A 74 24.357 -4.641 2.348 1.00 0.00 C ATOM 1116 CD LYS A 74 23.567 -5.946 2.311 1.00 0.00 C ATOM 1117 CE LYS A 74 22.098 -5.749 2.665 1.00 0.00 C ATOM 1118 NZ LYS A 74 21.344 -7.032 2.647 1.00 0.00 N ATOM 0 H LYS A 74 24.283 -3.064 -1.280 1.00 0.00 H new ATOM 0 HA LYS A 74 22.352 -4.132 0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 74 24.813 -4.721 0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 74 25.204 -3.192 1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 74 25.360 -4.837 2.726 1.00 0.00 H new ATOM 0 HG3 LYS A 74 23.882 -3.951 3.046 1.00 0.00 H new ATOM 0 HD2 LYS A 74 23.642 -6.384 1.316 1.00 0.00 H new ATOM 0 HD3 LYS A 74 24.013 -6.657 3.007 1.00 0.00 H new ATOM 0 HE2 LYS A 74 22.021 -5.297 3.654 1.00 0.00 H new ATOM 0 HE3 LYS A 74 21.645 -5.052 1.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 20.471 -6.929 3.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 21.103 -7.280 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 21.930 -7.785 3.060 1.00 0.00 H new ATOM 1132 N ARG A 75 23.090 -1.015 0.989 1.00 0.00 N ATOM 1133 CA ARG A 75 22.792 0.148 1.817 1.00 0.00 C ATOM 1134 C ARG A 75 21.701 1.017 1.200 1.00 0.00 C ATOM 1135 O ARG A 75 21.464 2.138 1.646 1.00 0.00 O ATOM 1136 CB ARG A 75 24.053 0.989 2.082 1.00 0.00 C ATOM 1137 CG ARG A 75 24.960 1.191 0.874 1.00 0.00 C ATOM 1138 CD ARG A 75 25.969 0.059 0.736 1.00 0.00 C ATOM 1139 NE ARG A 75 26.847 0.233 -0.419 1.00 0.00 N ATOM 1140 CZ ARG A 75 28.076 -0.277 -0.502 1.00 0.00 C ATOM 1141 NH1 ARG A 75 28.570 -1.002 0.493 1.00 0.00 N ATOM 1142 NH2 ARG A 75 28.811 -0.065 -1.586 1.00 0.00 N ATOM 0 H ARG A 75 23.604 -0.806 0.133 1.00 0.00 H new ATOM 0 HA ARG A 75 22.424 -0.232 2.770 1.00 0.00 H new ATOM 0 HB2 ARG A 75 23.747 1.967 2.455 1.00 0.00 H new ATOM 0 HB3 ARG A 75 24.630 0.512 2.874 1.00 0.00 H new ATOM 0 HG2 ARG A 75 24.355 1.252 -0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 75 25.488 2.140 0.969 1.00 0.00 H new ATOM 0 HD2 ARG A 75 26.572 0.001 1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 75 25.438 -0.889 0.646 1.00 0.00 H new ATOM 0 HE ARG A 75 26.499 0.777 -1.209 1.00 0.00 H new ATOM 0 HH11 ARG A 75 28.009 -1.172 1.328 1.00 0.00 H new ATOM 0 HH12 ARG A 75 29.511 -1.389 0.423 1.00 0.00 H new ATOM 0 HH21 ARG A 75 28.436 0.488 -2.356 1.00 0.00 H new ATOM 0 HH22 ARG A 75 29.751 -0.455 -1.649 1.00 0.00 H new ATOM 1156 N TRP A 76 21.034 0.503 0.179 1.00 0.00 N ATOM 1157 CA TRP A 76 19.961 1.249 -0.467 1.00 0.00 C ATOM 1158 C TRP A 76 18.603 0.829 0.064 1.00 0.00 C ATOM 1159 O TRP A 76 18.406 -0.319 0.472 1.00 0.00 O ATOM 1160 CB TRP A 76 19.997 1.063 -1.977 1.00 0.00 C ATOM 1161 CG TRP A 76 21.189 1.684 -2.629 1.00 0.00 C ATOM 1162 CD1 TRP A 76 22.481 1.620 -2.203 1.00 0.00 C ATOM 1163 CD2 TRP A 76 21.200 2.464 -3.825 1.00 0.00 C ATOM 1164 NE1 TRP A 76 23.299 2.275 -3.080 1.00 0.00 N ATOM 1165 CE2 TRP A 76 22.536 2.808 -4.082 1.00 0.00 C ATOM 1166 CE3 TRP A 76 20.210 2.894 -4.711 1.00 0.00 C ATOM 1167 CZ2 TRP A 76 22.907 3.558 -5.187 1.00 0.00 C ATOM 1168 CZ3 TRP A 76 20.575 3.652 -5.801 1.00 0.00 C ATOM 1169 CH2 TRP A 76 21.916 3.973 -6.034 1.00 0.00 C ATOM 0 H TRP A 76 21.213 -0.419 -0.219 1.00 0.00 H new ATOM 0 HA TRP A 76 20.117 2.303 -0.237 1.00 0.00 H new ATOM 0 HB2 TRP A 76 19.984 -0.003 -2.204 1.00 0.00 H new ATOM 0 HB3 TRP A 76 19.093 1.492 -2.409 1.00 0.00 H new ATOM 0 HD1 TRP A 76 22.811 1.124 -1.303 1.00 0.00 H new ATOM 0 HE1 TRP A 76 24.313 2.354 -3.000 1.00 0.00 H new ATOM 0 HE3 TRP A 76 19.175 2.636 -4.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 23.942 3.806 -5.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 19.816 4.003 -6.485 1.00 0.00 H new ATOM 0 HH2 TRP A 76 22.175 4.562 -6.902 1.00 0.00 H new ATOM 1180 N THR A 77 17.672 1.761 0.044 1.00 0.00 N ATOM 1181 CA THR A 77 16.341 1.527 0.564 1.00 0.00 C ATOM 1182 C THR A 77 15.304 1.594 -0.555 1.00 0.00 C ATOM 1183 O THR A 77 15.435 2.403 -1.479 1.00 0.00 O ATOM 1184 CB THR A 77 15.991 2.585 1.626 1.00 0.00 C ATOM 1185 OG1 THR A 77 17.084 2.749 2.540 1.00 0.00 O ATOM 1186 CG2 THR A 77 14.744 2.189 2.394 1.00 0.00 C ATOM 0 H THR A 77 17.816 2.698 -0.332 1.00 0.00 H new ATOM 0 HA THR A 77 16.327 0.533 1.011 1.00 0.00 H new ATOM 0 HB THR A 77 15.802 3.528 1.113 1.00 0.00 H new ATOM 0 HG1 THR A 77 16.881 3.475 3.166 1.00 0.00 H new ATOM 0 HG21 THR A 77 14.517 2.952 3.138 1.00 0.00 H new ATOM 0 HG22 THR A 77 13.906 2.095 1.703 1.00 0.00 H new ATOM 0 HG23 THR A 77 14.912 1.234 2.893 1.00 0.00 H new ATOM 1194 N CYS A 78 14.284 0.740 -0.481 1.00 0.00 N ATOM 1195 CA CYS A 78 13.158 0.836 -1.397 1.00 0.00 C ATOM 1196 C CYS A 78 12.296 2.017 -0.964 1.00 0.00 C ATOM 1197 O CYS A 78 11.485 1.916 -0.037 1.00 0.00 O ATOM 1198 CB CYS A 78 12.348 -0.466 -1.409 1.00 0.00 C ATOM 1199 SG CYS A 78 11.075 -0.546 -2.713 1.00 0.00 S ATOM 0 H CYS A 78 14.218 -0.018 0.198 1.00 0.00 H new ATOM 0 HA CYS A 78 13.517 0.994 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 78 13.033 -1.305 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 78 11.866 -0.589 -0.439 1.00 0.00 H new ATOM 1204 N CYS A 79 12.515 3.143 -1.618 1.00 0.00 N ATOM 1205 CA CYS A 79 11.952 4.414 -1.199 1.00 0.00 C ATOM 1206 C CYS A 79 10.580 4.661 -1.802 1.00 0.00 C ATOM 1207 O CYS A 79 10.264 4.178 -2.892 1.00 0.00 O ATOM 1208 CB CYS A 79 12.924 5.533 -1.560 1.00 0.00 C ATOM 1209 SG CYS A 79 12.203 7.205 -1.610 1.00 0.00 S ATOM 0 H CYS A 79 13.091 3.202 -2.458 1.00 0.00 H new ATOM 0 HA CYS A 79 11.810 4.390 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 79 13.741 5.529 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 79 13.359 5.314 -2.535 1.00 0.00 H new ATOM 1214 N LYS A 80 9.778 5.427 -1.078 1.00 0.00 N ATOM 1215 CA LYS A 80 8.405 5.682 -1.455 1.00 0.00 C ATOM 1216 C LYS A 80 8.308 6.895 -2.374 1.00 0.00 C ATOM 1217 O LYS A 80 8.271 8.029 -1.902 1.00 0.00 O ATOM 1218 CB LYS A 80 7.590 5.931 -0.186 1.00 0.00 C ATOM 1219 CG LYS A 80 6.086 5.898 -0.385 1.00 0.00 C ATOM 1220 CD LYS A 80 5.363 6.462 0.828 1.00 0.00 C ATOM 1221 CE LYS A 80 5.626 5.639 2.083 1.00 0.00 C ATOM 1222 NZ LYS A 80 4.853 4.368 2.098 1.00 0.00 N ATOM 0 H LYS A 80 10.065 5.887 -0.214 1.00 0.00 H new ATOM 0 HA LYS A 80 8.016 4.818 -1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 80 7.862 5.182 0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 80 7.868 6.902 0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 80 5.820 6.474 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 80 5.761 4.873 -0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 80 5.683 7.490 0.995 1.00 0.00 H new ATOM 0 HD3 LYS A 80 4.291 6.490 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 80 6.691 5.415 2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 80 5.368 6.229 2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 5.358 3.661 2.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 3.913 4.538 2.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 4.747 4.015 1.126 1.00 0.00 H new ATOM 1236 N GLU A 81 8.274 6.627 -3.677 1.00 0.00 N ATOM 1237 CA GLU A 81 7.956 7.629 -4.700 1.00 0.00 C ATOM 1238 C GLU A 81 8.748 8.930 -4.543 1.00 0.00 C ATOM 1239 O GLU A 81 8.331 9.850 -3.836 1.00 0.00 O ATOM 1240 CB GLU A 81 6.458 7.916 -4.684 1.00 0.00 C ATOM 1241 CG GLU A 81 5.616 6.688 -4.988 1.00 0.00 C ATOM 1242 CD GLU A 81 4.136 6.920 -4.783 1.00 0.00 C ATOM 1243 OE1 GLU A 81 3.533 7.674 -5.579 1.00 0.00 O ATOM 1244 OE2 GLU A 81 3.563 6.343 -3.834 1.00 0.00 O ATOM 0 H GLU A 81 8.468 5.701 -4.059 1.00 0.00 H new ATOM 0 HA GLU A 81 8.250 7.208 -5.661 1.00 0.00 H new ATOM 0 HB2 GLU A 81 6.179 8.308 -3.706 1.00 0.00 H new ATOM 0 HB3 GLU A 81 6.235 8.693 -5.415 1.00 0.00 H new ATOM 0 HG2 GLU A 81 5.790 6.381 -6.019 1.00 0.00 H new ATOM 0 HG3 GLU A 81 5.941 5.865 -4.351 1.00 0.00 H new ATOM 1251 N ILE A 82 9.878 9.005 -5.232 1.00 0.00 N ATOM 1252 CA ILE A 82 10.730 10.191 -5.197 1.00 0.00 C ATOM 1253 C ILE A 82 9.996 11.388 -5.799 1.00 0.00 C ATOM 1254 O ILE A 82 9.612 12.302 -5.043 1.00 0.00 O ATOM 1255 CB ILE A 82 12.052 9.971 -5.969 1.00 0.00 C ATOM 1256 CG1 ILE A 82 12.738 8.680 -5.510 1.00 0.00 C ATOM 1257 CG2 ILE A 82 12.980 11.163 -5.774 1.00 0.00 C ATOM 1258 CD1 ILE A 82 14.004 8.352 -6.276 1.00 0.00 C ATOM 1259 OXT ILE A 82 9.768 11.387 -7.026 1.00 0.00 O ATOM 0 H ILE A 82 10.230 8.255 -5.826 1.00 0.00 H new ATOM 0 HA ILE A 82 10.968 10.386 -4.151 1.00 0.00 H new ATOM 0 HB ILE A 82 11.821 9.877 -7.030 1.00 0.00 H new ATOM 0 HG12 ILE A 82 12.978 8.765 -4.450 1.00 0.00 H new ATOM 0 HG13 ILE A 82 12.037 7.851 -5.613 1.00 0.00 H new ATOM 0 HG21 ILE A 82 13.907 10.996 -6.322 1.00 0.00 H new ATOM 0 HG22 ILE A 82 12.496 12.066 -6.146 1.00 0.00 H new ATOM 0 HG23 ILE A 82 13.202 11.282 -4.713 1.00 0.00 H new ATOM 0 HD11 ILE A 82 14.431 7.425 -5.893 1.00 0.00 H new ATOM 0 HD12 ILE A 82 13.769 8.234 -7.334 1.00 0.00 H new ATOM 0 HD13 ILE A 82 14.724 9.161 -6.153 1.00 0.00 H new TER 1271 ILE A 82