USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 58 THR OG1 : rot 139:sc= 0.834 USER MOD Set 1.2: A 61 SER OG : rot 174:sc= 1.02 USER MOD Single : A 1 GLY N :NH3+ 149:sc= 0.0113 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -5.7! C(o=-5.7!,f=-20!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00472 USER MOD Single : A 20 LYS NZ :NH3+ -129:sc= -0.737 (180deg=-1.14) USER MOD Single : A 26 GLN : amide:sc= -0.257 K(o=-0.26,f=-3.1!) USER MOD Single : A 35 GLN : amide:sc= -0.353 X(o=-0.35,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -160:sc= -2.88! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0555 K(o=-0.056,f=-0.57) USER MOD Single : A 60 GLN : amide:sc= -0.721 K(o=-0.72,f=-0.0029) USER MOD Single : A 67 ASN : amide:sc= -0.499 K(o=-0.5,f=-2!) USER MOD Single : A 70 ASN : amide:sc= -1.58! C(o=-1.6!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.709 -11.622 4.520 1.00 0.00 N ATOM 2 CA GLY A 1 -10.776 -10.658 3.386 1.00 0.00 C ATOM 3 C GLY A 1 -12.014 -9.773 3.545 1.00 0.00 C ATOM 4 O GLY A 1 -13.080 -10.239 3.894 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.258 -12.503 4.201 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.152 -11.208 5.295 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.671 -11.829 4.857 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.876 -10.043 3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.819 -11.196 2.439 1.00 0.00 H new ATOM 8 N LYS A 2 -11.882 -8.499 3.291 1.00 0.00 N ATOM 9 CA LYS A 2 -13.054 -7.589 3.429 1.00 0.00 C ATOM 10 C LYS A 2 -13.595 -7.237 2.039 1.00 0.00 C ATOM 11 O LYS A 2 -13.210 -7.823 1.047 1.00 0.00 O ATOM 12 CB LYS A 2 -12.622 -6.308 4.147 1.00 0.00 C ATOM 13 CG LYS A 2 -13.244 -6.269 5.545 1.00 0.00 C ATOM 14 CD LYS A 2 -13.494 -4.816 5.949 1.00 0.00 C ATOM 15 CE LYS A 2 -12.157 -4.128 6.232 1.00 0.00 C ATOM 16 NZ LYS A 2 -11.799 -4.310 7.668 1.00 0.00 N ATOM 0 H LYS A 2 -11.015 -8.050 2.995 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.834 -8.086 4.007 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.535 -6.269 4.220 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.935 -5.435 3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.180 -6.827 5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.580 -6.749 6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.023 -4.292 5.153 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.129 -4.778 6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.378 -4.548 5.596 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.225 -3.066 5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.890 -3.843 7.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.539 -3.890 8.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.718 -5.325 7.880 1.00 0.00 H new ATOM 30 N GLU A 3 -14.485 -6.285 1.963 1.00 0.00 N ATOM 31 CA GLU A 3 -15.053 -5.895 0.640 1.00 0.00 C ATOM 32 C GLU A 3 -14.827 -4.401 0.406 1.00 0.00 C ATOM 33 O GLU A 3 -15.573 -3.755 -0.303 1.00 0.00 O ATOM 34 CB GLU A 3 -16.555 -6.192 0.623 1.00 0.00 C ATOM 35 CG GLU A 3 -17.232 -5.449 1.776 1.00 0.00 C ATOM 36 CD GLU A 3 -18.589 -4.914 1.313 1.00 0.00 C ATOM 37 OE1 GLU A 3 -18.666 -4.436 0.194 1.00 0.00 O ATOM 38 OE2 GLU A 3 -19.528 -4.992 2.087 1.00 0.00 O ATOM 0 H GLU A 3 -14.844 -5.760 2.760 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.560 -6.464 -0.148 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.988 -5.882 -0.328 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.726 -7.264 0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.364 -6.118 2.626 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.601 -4.627 2.113 1.00 0.00 H new ATOM 45 N CYS A 4 -13.801 -3.846 0.992 1.00 0.00 N ATOM 46 CA CYS A 4 -13.530 -2.395 0.794 1.00 0.00 C ATOM 47 C CYS A 4 -12.024 -2.177 0.623 1.00 0.00 C ATOM 48 O CYS A 4 -11.223 -2.678 1.386 1.00 0.00 O ATOM 49 CB CYS A 4 -14.027 -1.604 2.006 1.00 0.00 C ATOM 50 SG CYS A 4 -13.761 0.164 1.717 1.00 0.00 S ATOM 0 H CYS A 4 -13.141 -4.334 1.598 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.053 -2.050 -0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -15.086 -1.801 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.497 -1.921 2.904 1.00 0.00 H new ATOM 55 N ASP A 5 -11.637 -1.429 -0.373 1.00 0.00 N ATOM 56 CA ASP A 5 -10.188 -1.171 -0.600 1.00 0.00 C ATOM 57 C ASP A 5 -9.899 0.315 -0.380 1.00 0.00 C ATOM 58 O ASP A 5 -8.763 0.728 -0.264 1.00 0.00 O ATOM 59 CB ASP A 5 -9.821 -1.557 -2.036 1.00 0.00 C ATOM 60 CG ASP A 5 -8.305 -1.458 -2.220 1.00 0.00 C ATOM 61 OD1 ASP A 5 -7.591 -1.924 -1.348 1.00 0.00 O ATOM 62 OD2 ASP A 5 -7.886 -0.917 -3.230 1.00 0.00 O ATOM 0 H ASP A 5 -12.265 -0.984 -1.042 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.596 -1.764 0.097 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.158 -2.571 -2.249 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.327 -0.898 -2.742 1.00 0.00 H new ATOM 67 N CYS A 6 -10.925 1.121 -0.318 1.00 0.00 N ATOM 68 CA CYS A 6 -10.717 2.578 -0.102 1.00 0.00 C ATOM 69 C CYS A 6 -11.729 3.088 0.924 1.00 0.00 C ATOM 70 O CYS A 6 -12.862 2.648 0.964 1.00 0.00 O ATOM 71 CB CYS A 6 -10.919 3.328 -1.420 1.00 0.00 C ATOM 72 SG CYS A 6 -9.486 3.071 -2.491 1.00 0.00 S ATOM 0 H CYS A 6 -11.899 0.831 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.704 2.747 0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.824 2.976 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.055 4.392 -1.227 1.00 0.00 H new ATOM 77 N SER A 7 -11.335 4.015 1.752 1.00 0.00 N ATOM 78 CA SER A 7 -12.280 4.554 2.767 1.00 0.00 C ATOM 79 C SER A 7 -12.967 5.800 2.204 1.00 0.00 C ATOM 80 O SER A 7 -13.625 6.532 2.916 1.00 0.00 O ATOM 81 CB SER A 7 -11.512 4.922 4.037 1.00 0.00 C ATOM 82 OG SER A 7 -10.529 3.929 4.297 1.00 0.00 O ATOM 0 H SER A 7 -10.400 4.422 1.769 1.00 0.00 H new ATOM 0 HA SER A 7 -13.030 3.800 3.006 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.038 5.897 3.920 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.198 5.000 4.880 1.00 0.00 H new ATOM 0 HG SER A 7 -10.034 4.163 5.110 1.00 0.00 H new ATOM 88 N SER A 8 -12.816 6.049 0.930 1.00 0.00 N ATOM 89 CA SER A 8 -13.459 7.249 0.323 1.00 0.00 C ATOM 90 C SER A 8 -14.459 6.804 -0.756 1.00 0.00 C ATOM 91 O SER A 8 -14.101 6.075 -1.658 1.00 0.00 O ATOM 92 CB SER A 8 -12.384 8.130 -0.315 1.00 0.00 C ATOM 93 OG SER A 8 -11.165 7.974 0.399 1.00 0.00 O ATOM 0 H SER A 8 -12.275 5.473 0.285 1.00 0.00 H new ATOM 0 HA SER A 8 -13.984 7.811 1.095 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.245 7.854 -1.360 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.697 9.174 -0.300 1.00 0.00 H new ATOM 0 HG SER A 8 -10.473 8.536 -0.008 1.00 0.00 H new ATOM 99 N PRO A 9 -15.685 7.256 -0.631 1.00 0.00 N ATOM 100 CA PRO A 9 -16.755 6.916 -1.587 1.00 0.00 C ATOM 101 C PRO A 9 -16.638 7.771 -2.853 1.00 0.00 C ATOM 102 O PRO A 9 -17.203 7.454 -3.881 1.00 0.00 O ATOM 103 CB PRO A 9 -18.038 7.257 -0.823 1.00 0.00 C ATOM 104 CG PRO A 9 -17.639 8.282 0.264 1.00 0.00 C ATOM 105 CD PRO A 9 -16.120 8.140 0.470 1.00 0.00 C ATOM 0 HA PRO A 9 -16.718 5.878 -1.916 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -18.790 7.674 -1.493 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.472 6.364 -0.374 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -17.894 9.295 -0.047 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -18.175 8.089 1.193 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.620 9.108 0.425 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.889 7.707 1.443 1.00 0.00 H new ATOM 113 N GLU A 10 -15.910 8.853 -2.788 1.00 0.00 N ATOM 114 CA GLU A 10 -15.761 9.725 -3.988 1.00 0.00 C ATOM 115 C GLU A 10 -14.414 9.442 -4.654 1.00 0.00 C ATOM 116 O GLU A 10 -13.820 10.305 -5.270 1.00 0.00 O ATOM 117 CB GLU A 10 -15.820 11.194 -3.567 1.00 0.00 C ATOM 118 CG GLU A 10 -17.165 11.484 -2.901 1.00 0.00 C ATOM 119 CD GLU A 10 -16.953 12.415 -1.705 1.00 0.00 C ATOM 120 OE1 GLU A 10 -15.993 12.207 -0.981 1.00 0.00 O ATOM 121 OE2 GLU A 10 -17.751 13.321 -1.535 1.00 0.00 O ATOM 0 H GLU A 10 -15.412 9.171 -1.956 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.569 9.518 -4.690 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.006 11.418 -2.878 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.687 11.837 -4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.846 11.944 -3.617 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.629 10.554 -2.573 1.00 0.00 H new ATOM 128 N ASN A 11 -13.923 8.240 -4.529 1.00 0.00 N ATOM 129 CA ASN A 11 -12.612 7.905 -5.150 1.00 0.00 C ATOM 130 C ASN A 11 -12.843 7.347 -6.561 1.00 0.00 C ATOM 131 O ASN A 11 -13.701 6.510 -6.757 1.00 0.00 O ATOM 132 CB ASN A 11 -11.906 6.854 -4.290 1.00 0.00 C ATOM 133 CG ASN A 11 -10.462 6.687 -4.764 1.00 0.00 C ATOM 134 OD1 ASN A 11 -10.214 6.477 -5.935 1.00 0.00 O ATOM 135 ND2 ASN A 11 -9.490 6.768 -3.896 1.00 0.00 N ATOM 0 H ASN A 11 -14.373 7.476 -4.024 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.994 8.800 -5.215 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.923 7.156 -3.243 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.433 5.902 -4.356 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.523 6.655 -4.201 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.697 6.944 -2.913 1.00 0.00 H new ATOM 142 N PRO A 12 -12.068 7.826 -7.504 1.00 0.00 N ATOM 143 CA PRO A 12 -12.167 7.389 -8.908 1.00 0.00 C ATOM 144 C PRO A 12 -11.495 6.024 -9.085 1.00 0.00 C ATOM 145 O PRO A 12 -11.785 5.291 -10.008 1.00 0.00 O ATOM 146 CB PRO A 12 -11.411 8.476 -9.678 1.00 0.00 C ATOM 147 CG PRO A 12 -10.459 9.149 -8.661 1.00 0.00 C ATOM 148 CD PRO A 12 -11.023 8.845 -7.262 1.00 0.00 C ATOM 0 HA PRO A 12 -13.195 7.271 -9.252 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.851 8.046 -10.508 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.103 9.203 -10.103 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.446 8.760 -8.763 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.407 10.224 -8.832 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.248 8.470 -6.593 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.439 9.739 -6.798 1.00 0.00 H new ATOM 156 N CYS A 13 -10.597 5.682 -8.204 1.00 0.00 N ATOM 157 CA CYS A 13 -9.903 4.373 -8.312 1.00 0.00 C ATOM 158 C CYS A 13 -10.526 3.383 -7.326 1.00 0.00 C ATOM 159 O CYS A 13 -10.020 2.298 -7.117 1.00 0.00 O ATOM 160 CB CYS A 13 -8.421 4.570 -7.987 1.00 0.00 C ATOM 161 SG CYS A 13 -7.506 4.770 -9.536 1.00 0.00 S ATOM 0 H CYS A 13 -10.314 6.257 -7.411 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.005 3.978 -9.323 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.287 5.447 -7.353 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.039 3.714 -7.431 1.00 0.00 H new ATOM 166 N CYS A 14 -11.623 3.749 -6.721 1.00 0.00 N ATOM 167 CA CYS A 14 -12.278 2.830 -5.752 1.00 0.00 C ATOM 168 C CYS A 14 -13.799 2.931 -5.895 1.00 0.00 C ATOM 169 O CYS A 14 -14.371 3.999 -5.800 1.00 0.00 O ATOM 170 CB CYS A 14 -11.874 3.219 -4.330 1.00 0.00 C ATOM 171 SG CYS A 14 -10.125 3.684 -4.306 1.00 0.00 S ATOM 0 H CYS A 14 -12.092 4.644 -6.857 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.963 1.806 -5.954 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.487 4.050 -3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -12.049 2.386 -3.650 1.00 0.00 H new ATOM 176 N ASP A 15 -14.457 1.826 -6.116 1.00 0.00 N ATOM 177 CA ASP A 15 -15.939 1.858 -6.259 1.00 0.00 C ATOM 178 C ASP A 15 -16.573 2.052 -4.882 1.00 0.00 C ATOM 179 O ASP A 15 -16.338 1.284 -3.969 1.00 0.00 O ATOM 180 CB ASP A 15 -16.424 0.536 -6.859 1.00 0.00 C ATOM 181 CG ASP A 15 -17.811 0.734 -7.474 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.460 1.705 -7.123 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.199 -0.088 -8.287 1.00 0.00 O ATOM 0 H ASP A 15 -14.032 0.903 -6.204 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.225 2.680 -6.915 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.723 0.190 -7.619 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.463 -0.233 -6.088 1.00 0.00 H new ATOM 188 N ALA A 16 -17.376 3.070 -4.726 1.00 0.00 N ATOM 189 CA ALA A 16 -18.026 3.312 -3.407 1.00 0.00 C ATOM 190 C ALA A 16 -19.181 2.326 -3.223 1.00 0.00 C ATOM 191 O ALA A 16 -19.469 1.891 -2.126 1.00 0.00 O ATOM 192 CB ALA A 16 -18.563 4.746 -3.356 1.00 0.00 C ATOM 0 H ALA A 16 -17.610 3.744 -5.455 1.00 0.00 H new ATOM 0 HA ALA A 16 -17.296 3.171 -2.610 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.038 4.922 -2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.740 5.448 -3.489 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.294 4.889 -4.152 1.00 0.00 H new ATOM 198 N ALA A 17 -19.842 1.966 -4.289 1.00 0.00 N ATOM 199 CA ALA A 17 -20.974 1.003 -4.174 1.00 0.00 C ATOM 200 C ALA A 17 -20.471 -0.283 -3.517 1.00 0.00 C ATOM 201 O ALA A 17 -21.191 -0.950 -2.799 1.00 0.00 O ATOM 202 CB ALA A 17 -21.518 0.687 -5.568 1.00 0.00 C ATOM 0 H ALA A 17 -19.647 2.297 -5.234 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.768 1.438 -3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.346 -0.017 -5.485 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.869 1.605 -6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.727 0.247 -6.176 1.00 0.00 H new ATOM 208 N THR A 18 -19.237 -0.632 -3.755 1.00 0.00 N ATOM 209 CA THR A 18 -18.676 -1.870 -3.145 1.00 0.00 C ATOM 210 C THR A 18 -17.551 -1.489 -2.179 1.00 0.00 C ATOM 211 O THR A 18 -17.137 -2.275 -1.350 1.00 0.00 O ATOM 212 CB THR A 18 -18.119 -2.775 -4.247 1.00 0.00 C ATOM 213 OG1 THR A 18 -16.910 -2.223 -4.746 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.138 -2.884 -5.383 1.00 0.00 C ATOM 0 H THR A 18 -18.591 -0.111 -4.348 1.00 0.00 H new ATOM 0 HA THR A 18 -19.460 -2.400 -2.604 1.00 0.00 H new ATOM 0 HB THR A 18 -17.924 -3.767 -3.839 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.552 -2.803 -5.450 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.741 -3.528 -6.167 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.066 -3.308 -5.000 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.334 -1.893 -5.792 1.00 0.00 H new ATOM 222 N CYS A 19 -17.056 -0.285 -2.285 1.00 0.00 N ATOM 223 CA CYS A 19 -15.960 0.164 -1.378 1.00 0.00 C ATOM 224 C CYS A 19 -14.625 -0.420 -1.848 1.00 0.00 C ATOM 225 O CYS A 19 -13.629 -0.331 -1.162 1.00 0.00 O ATOM 226 CB CYS A 19 -16.245 -0.319 0.047 1.00 0.00 C ATOM 227 SG CYS A 19 -15.590 0.878 1.238 1.00 0.00 S ATOM 0 H CYS A 19 -17.365 0.410 -2.964 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.907 1.253 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -17.318 -0.441 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.788 -1.295 0.209 1.00 0.00 H new ATOM 232 N LYS A 20 -14.593 -1.019 -3.009 1.00 0.00 N ATOM 233 CA LYS A 20 -13.313 -1.614 -3.500 1.00 0.00 C ATOM 234 C LYS A 20 -12.779 -0.815 -4.694 1.00 0.00 C ATOM 235 O LYS A 20 -13.026 0.367 -4.823 1.00 0.00 O ATOM 236 CB LYS A 20 -13.549 -3.067 -3.919 1.00 0.00 C ATOM 237 CG LYS A 20 -14.201 -3.837 -2.765 1.00 0.00 C ATOM 238 CD LYS A 20 -15.005 -5.012 -3.327 1.00 0.00 C ATOM 239 CE LYS A 20 -14.050 -6.108 -3.799 1.00 0.00 C ATOM 240 NZ LYS A 20 -13.297 -6.651 -2.632 1.00 0.00 N ATOM 0 H LYS A 20 -15.391 -1.122 -3.636 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.578 -1.581 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.189 -3.102 -4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.603 -3.535 -4.193 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.437 -4.201 -2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.853 -3.176 -2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.676 -5.405 -2.563 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.627 -4.676 -4.156 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.609 -6.906 -4.287 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.356 -5.707 -4.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.279 -6.646 -2.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.480 -6.061 -1.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.606 -7.626 -2.443 1.00 0.00 H new ATOM 254 N LEU A 21 -12.036 -1.453 -5.560 1.00 0.00 N ATOM 255 CA LEU A 21 -11.471 -0.738 -6.741 1.00 0.00 C ATOM 256 C LEU A 21 -12.543 -0.599 -7.825 1.00 0.00 C ATOM 257 O LEU A 21 -13.247 -1.539 -8.136 1.00 0.00 O ATOM 258 CB LEU A 21 -10.292 -1.539 -7.300 1.00 0.00 C ATOM 259 CG LEU A 21 -9.036 -1.250 -6.477 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.486 -2.556 -5.907 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.979 -0.603 -7.372 1.00 0.00 C ATOM 0 H LEU A 21 -11.796 -2.442 -5.499 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.135 0.253 -6.435 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.519 -2.605 -7.273 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.123 -1.275 -8.344 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.287 -0.574 -5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.591 -2.349 -5.321 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.238 -3.020 -5.269 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.236 -3.233 -6.724 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.083 -0.397 -6.786 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.730 -1.280 -8.189 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.369 0.330 -7.780 1.00 0.00 H new ATOM 273 N ARG A 22 -12.670 0.563 -8.408 1.00 0.00 N ATOM 274 CA ARG A 22 -13.698 0.746 -9.474 1.00 0.00 C ATOM 275 C ARG A 22 -13.150 0.237 -10.813 1.00 0.00 C ATOM 276 O ARG A 22 -13.760 -0.604 -11.444 1.00 0.00 O ATOM 277 CB ARG A 22 -14.066 2.228 -9.597 1.00 0.00 C ATOM 278 CG ARG A 22 -15.585 2.386 -9.492 1.00 0.00 C ATOM 279 CD ARG A 22 -16.203 2.334 -10.890 1.00 0.00 C ATOM 280 NE ARG A 22 -17.329 3.306 -10.973 1.00 0.00 N ATOM 281 CZ ARG A 22 -17.529 3.981 -12.071 1.00 0.00 C ATOM 282 NH1 ARG A 22 -16.778 5.012 -12.349 1.00 0.00 N ATOM 283 NH2 ARG A 22 -18.478 3.626 -12.893 1.00 0.00 N ATOM 0 H ARG A 22 -12.111 1.389 -8.194 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.590 0.178 -9.210 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.575 2.802 -8.812 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.713 2.624 -10.549 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.001 1.594 -8.870 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.830 3.332 -9.010 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.449 2.570 -11.641 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.562 1.327 -11.103 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.944 3.444 -10.171 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.035 5.289 -11.708 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.934 5.540 -13.208 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.064 2.820 -12.677 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.633 4.155 -13.751 1.00 0.00 H new ATOM 297 N PRO A 23 -12.014 0.756 -11.211 1.00 0.00 N ATOM 298 CA PRO A 23 -11.367 0.361 -12.474 1.00 0.00 C ATOM 299 C PRO A 23 -10.610 -0.959 -12.292 1.00 0.00 C ATOM 300 O PRO A 23 -10.836 -1.690 -11.348 1.00 0.00 O ATOM 301 CB PRO A 23 -10.390 1.506 -12.749 1.00 0.00 C ATOM 302 CG PRO A 23 -10.114 2.182 -11.385 1.00 0.00 C ATOM 303 CD PRO A 23 -11.269 1.780 -10.448 1.00 0.00 C ATOM 0 HA PRO A 23 -12.075 0.203 -13.287 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.467 1.131 -13.190 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.815 2.218 -13.456 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.156 1.857 -10.979 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.063 3.265 -11.494 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.896 1.381 -9.505 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.901 2.634 -10.205 1.00 0.00 H new ATOM 311 N GLY A 24 -9.707 -1.264 -13.184 1.00 0.00 N ATOM 312 CA GLY A 24 -8.931 -2.529 -13.056 1.00 0.00 C ATOM 313 C GLY A 24 -7.638 -2.245 -12.290 1.00 0.00 C ATOM 314 O GLY A 24 -6.633 -2.902 -12.477 1.00 0.00 O ATOM 0 H GLY A 24 -9.474 -0.692 -13.995 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.521 -3.281 -12.533 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.703 -2.932 -14.043 1.00 0.00 H new ATOM 318 N ALA A 25 -7.657 -1.264 -11.429 1.00 0.00 N ATOM 319 CA ALA A 25 -6.435 -0.924 -10.647 1.00 0.00 C ATOM 320 C ALA A 25 -6.213 -1.980 -9.560 1.00 0.00 C ATOM 321 O ALA A 25 -7.151 -2.503 -8.992 1.00 0.00 O ATOM 322 CB ALA A 25 -6.623 0.448 -9.994 1.00 0.00 C ATOM 0 H ALA A 25 -8.471 -0.681 -11.233 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.570 -0.901 -11.310 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.732 0.703 -9.420 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.784 1.200 -10.767 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.487 0.420 -9.330 1.00 0.00 H new ATOM 328 N GLN A 26 -4.980 -2.297 -9.260 1.00 0.00 N ATOM 329 CA GLN A 26 -4.713 -3.313 -8.205 1.00 0.00 C ATOM 330 C GLN A 26 -5.082 -2.722 -6.845 1.00 0.00 C ATOM 331 O GLN A 26 -5.550 -3.410 -5.960 1.00 0.00 O ATOM 332 CB GLN A 26 -3.229 -3.684 -8.221 1.00 0.00 C ATOM 333 CG GLN A 26 -3.061 -5.092 -8.797 1.00 0.00 C ATOM 334 CD GLN A 26 -3.211 -5.043 -10.319 1.00 0.00 C ATOM 335 OE1 GLN A 26 -4.211 -4.578 -10.827 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.252 -5.507 -11.073 1.00 0.00 N ATOM 0 H GLN A 26 -4.151 -1.897 -9.699 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.307 -4.208 -8.390 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.670 -2.965 -8.820 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.822 -3.642 -7.211 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.082 -5.491 -8.530 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.806 -5.763 -8.369 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.412 -5.898 -10.647 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.343 -5.479 -12.089 1.00 0.00 H new ATOM 345 N CYS A 27 -4.883 -1.444 -6.680 1.00 0.00 N ATOM 346 CA CYS A 27 -5.228 -0.789 -5.391 1.00 0.00 C ATOM 347 C CYS A 27 -5.619 0.662 -5.676 1.00 0.00 C ATOM 348 O CYS A 27 -5.221 1.239 -6.666 1.00 0.00 O ATOM 349 CB CYS A 27 -4.014 -0.853 -4.441 1.00 0.00 C ATOM 350 SG CYS A 27 -4.024 0.539 -3.271 1.00 0.00 S ATOM 0 H CYS A 27 -4.493 -0.822 -7.389 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.063 -1.300 -4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.028 -1.794 -3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.092 -0.837 -5.022 1.00 0.00 H new ATOM 355 N GLY A 28 -6.389 1.257 -4.810 1.00 0.00 N ATOM 356 CA GLY A 28 -6.795 2.669 -5.027 1.00 0.00 C ATOM 357 C GLY A 28 -5.886 3.567 -4.206 1.00 0.00 C ATOM 358 O GLY A 28 -5.529 4.655 -4.614 1.00 0.00 O ATOM 0 H GLY A 28 -6.754 0.825 -3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.724 2.925 -6.084 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.835 2.813 -4.733 1.00 0.00 H new ATOM 362 N GLU A 29 -5.510 3.120 -3.047 1.00 0.00 N ATOM 363 CA GLU A 29 -4.627 3.946 -2.197 1.00 0.00 C ATOM 364 C GLU A 29 -3.726 3.037 -1.354 1.00 0.00 C ATOM 365 O GLU A 29 -4.124 1.967 -0.936 1.00 0.00 O ATOM 366 CB GLU A 29 -5.501 4.818 -1.307 1.00 0.00 C ATOM 367 CG GLU A 29 -6.299 3.933 -0.350 1.00 0.00 C ATOM 368 CD GLU A 29 -5.931 4.278 1.095 1.00 0.00 C ATOM 369 OE1 GLU A 29 -6.385 5.305 1.572 1.00 0.00 O ATOM 370 OE2 GLU A 29 -5.205 3.507 1.702 1.00 0.00 O ATOM 0 H GLU A 29 -5.777 2.218 -2.653 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.987 4.581 -2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.882 5.516 -0.743 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.179 5.415 -1.918 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.367 4.079 -0.509 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.088 2.882 -0.549 1.00 0.00 H new ATOM 377 N GLY A 30 -2.513 3.451 -1.105 1.00 0.00 N ATOM 378 CA GLY A 30 -1.581 2.612 -0.295 1.00 0.00 C ATOM 379 C GLY A 30 -0.143 3.085 -0.540 1.00 0.00 C ATOM 380 O GLY A 30 0.146 3.718 -1.537 1.00 0.00 O ATOM 0 H GLY A 30 -2.125 4.337 -1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.828 2.690 0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.684 1.562 -0.570 1.00 0.00 H new ATOM 384 N LEU A 31 0.760 2.792 0.358 1.00 0.00 N ATOM 385 CA LEU A 31 2.170 3.237 0.170 1.00 0.00 C ATOM 386 C LEU A 31 2.759 2.560 -1.066 1.00 0.00 C ATOM 387 O LEU A 31 3.769 2.980 -1.596 1.00 0.00 O ATOM 388 CB LEU A 31 2.994 2.858 1.401 1.00 0.00 C ATOM 389 CG LEU A 31 2.783 3.905 2.494 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.068 3.282 3.861 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.731 5.082 2.260 1.00 0.00 C ATOM 0 H LEU A 31 0.581 2.264 1.212 1.00 0.00 H new ATOM 0 HA LEU A 31 2.193 4.319 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.697 1.874 1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.051 2.796 1.140 1.00 0.00 H new ATOM 0 HG LEU A 31 1.752 4.258 2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.917 4.029 4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.392 2.444 4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.099 2.928 3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.582 5.830 3.039 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.762 4.730 2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.526 5.526 1.286 1.00 0.00 H new ATOM 403 N CYS A 32 2.135 1.515 -1.531 1.00 0.00 N ATOM 404 CA CYS A 32 2.658 0.811 -2.733 1.00 0.00 C ATOM 405 C CYS A 32 1.641 0.926 -3.869 1.00 0.00 C ATOM 406 O CYS A 32 1.711 0.216 -4.851 1.00 0.00 O ATOM 407 CB CYS A 32 2.887 -0.663 -2.401 1.00 0.00 C ATOM 408 SG CYS A 32 4.541 -1.152 -2.944 1.00 0.00 S ATOM 0 H CYS A 32 1.285 1.118 -1.130 1.00 0.00 H new ATOM 0 HA CYS A 32 3.601 1.264 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.782 -0.826 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.134 -1.279 -2.893 1.00 0.00 H new ATOM 413 N CYS A 33 0.695 1.817 -3.746 1.00 0.00 N ATOM 414 CA CYS A 33 -0.318 1.970 -4.826 1.00 0.00 C ATOM 415 C CYS A 33 0.082 3.131 -5.736 1.00 0.00 C ATOM 416 O CYS A 33 -0.358 4.250 -5.564 1.00 0.00 O ATOM 417 CB CYS A 33 -1.692 2.248 -4.210 1.00 0.00 C ATOM 418 SG CYS A 33 -2.069 0.972 -2.985 1.00 0.00 S ATOM 0 H CYS A 33 0.581 2.442 -2.948 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.367 1.051 -5.410 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.700 3.232 -3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.456 2.259 -4.987 1.00 0.00 H new ATOM 423 N GLU A 34 0.911 2.872 -6.712 1.00 0.00 N ATOM 424 CA GLU A 34 1.335 3.954 -7.639 1.00 0.00 C ATOM 425 C GLU A 34 0.410 3.947 -8.850 1.00 0.00 C ATOM 426 O GLU A 34 0.391 3.009 -9.622 1.00 0.00 O ATOM 427 CB GLU A 34 2.775 3.710 -8.094 1.00 0.00 C ATOM 428 CG GLU A 34 3.448 5.051 -8.395 1.00 0.00 C ATOM 429 CD GLU A 34 4.958 4.921 -8.192 1.00 0.00 C ATOM 430 OE1 GLU A 34 5.425 3.800 -8.069 1.00 0.00 O ATOM 431 OE2 GLU A 34 5.622 5.944 -8.164 1.00 0.00 O ATOM 0 H GLU A 34 1.312 1.954 -6.905 1.00 0.00 H new ATOM 0 HA GLU A 34 1.282 4.918 -7.133 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.328 3.179 -7.319 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.785 3.078 -8.982 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.233 5.356 -9.419 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.048 5.826 -7.741 1.00 0.00 H new ATOM 438 N GLN A 35 -0.366 4.976 -9.017 1.00 0.00 N ATOM 439 CA GLN A 35 -1.300 5.013 -10.170 1.00 0.00 C ATOM 440 C GLN A 35 -2.399 3.975 -9.945 1.00 0.00 C ATOM 441 O GLN A 35 -2.913 3.386 -10.875 1.00 0.00 O ATOM 442 CB GLN A 35 -0.540 4.690 -11.459 1.00 0.00 C ATOM 443 CG GLN A 35 -0.973 5.657 -12.561 1.00 0.00 C ATOM 444 CD GLN A 35 -0.190 5.357 -13.840 1.00 0.00 C ATOM 445 OE1 GLN A 35 0.282 6.260 -14.504 1.00 0.00 O ATOM 446 NE2 GLN A 35 -0.028 4.118 -14.216 1.00 0.00 N ATOM 0 H GLN A 35 -0.394 5.792 -8.406 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.741 6.006 -10.259 1.00 0.00 H new ATOM 0 HB2 GLN A 35 0.534 4.771 -11.291 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.739 3.662 -11.763 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -2.043 5.559 -12.746 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.796 6.686 -12.247 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.424 3.360 -13.659 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.494 3.907 -15.066 1.00 0.00 H new ATOM 455 N CYS A 36 -2.756 3.750 -8.708 1.00 0.00 N ATOM 456 CA CYS A 36 -3.821 2.756 -8.393 1.00 0.00 C ATOM 457 C CYS A 36 -3.318 1.342 -8.685 1.00 0.00 C ATOM 458 O CYS A 36 -4.077 0.393 -8.709 1.00 0.00 O ATOM 459 CB CYS A 36 -5.061 3.043 -9.235 1.00 0.00 C ATOM 460 SG CYS A 36 -5.568 4.758 -8.978 1.00 0.00 S ATOM 0 H CYS A 36 -2.351 4.217 -7.896 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.077 2.833 -7.336 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.848 2.868 -10.290 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.869 2.366 -8.957 1.00 0.00 H new ATOM 465 N LYS A 37 -2.042 1.193 -8.898 1.00 0.00 N ATOM 466 CA LYS A 37 -1.485 -0.158 -9.176 1.00 0.00 C ATOM 467 C LYS A 37 -0.460 -0.496 -8.097 1.00 0.00 C ATOM 468 O LYS A 37 -0.042 0.358 -7.342 1.00 0.00 O ATOM 469 CB LYS A 37 -0.807 -0.159 -10.548 1.00 0.00 C ATOM 470 CG LYS A 37 -1.789 0.353 -11.603 1.00 0.00 C ATOM 471 CD LYS A 37 -1.278 -0.018 -12.997 1.00 0.00 C ATOM 472 CE LYS A 37 -2.387 -0.732 -13.773 1.00 0.00 C ATOM 473 NZ LYS A 37 -2.119 -2.197 -13.781 1.00 0.00 N ATOM 0 H LYS A 37 -1.359 1.951 -8.892 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.284 -0.899 -9.173 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.082 0.472 -10.527 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.477 -1.166 -10.802 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.775 -0.081 -11.438 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.898 1.434 -11.520 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.964 0.879 -13.532 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.403 -0.663 -12.916 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.355 -0.530 -13.314 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.433 -0.354 -14.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.871 -2.685 -14.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.202 -2.380 -14.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.096 -2.551 -12.803 1.00 0.00 H new ATOM 487 N PHE A 38 -0.042 -1.727 -8.014 1.00 0.00 N ATOM 488 CA PHE A 38 0.960 -2.090 -6.976 1.00 0.00 C ATOM 489 C PHE A 38 2.339 -1.618 -7.435 1.00 0.00 C ATOM 490 O PHE A 38 2.813 -1.986 -8.492 1.00 0.00 O ATOM 491 CB PHE A 38 0.979 -3.610 -6.778 1.00 0.00 C ATOM 492 CG PHE A 38 -0.295 -4.075 -6.106 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.981 -3.234 -5.218 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.788 -5.358 -6.372 1.00 0.00 C ATOM 495 CE1 PHE A 38 -2.156 -3.679 -4.600 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.963 -5.801 -5.755 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.648 -4.962 -4.869 1.00 0.00 C ATOM 0 H PHE A 38 -0.348 -2.492 -8.615 1.00 0.00 H new ATOM 0 HA PHE A 38 0.698 -1.613 -6.032 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.090 -4.106 -7.742 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.840 -3.893 -6.173 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.603 -2.244 -5.011 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.260 -6.007 -7.055 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.683 -3.032 -3.915 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.341 -6.791 -5.963 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.555 -5.304 -4.393 1.00 0.00 H new ATOM 507 N SER A 39 2.985 -0.798 -6.652 1.00 0.00 N ATOM 508 CA SER A 39 4.329 -0.294 -7.048 1.00 0.00 C ATOM 509 C SER A 39 5.284 -1.475 -7.218 1.00 0.00 C ATOM 510 O SER A 39 4.870 -2.592 -7.454 1.00 0.00 O ATOM 511 CB SER A 39 4.866 0.638 -5.963 1.00 0.00 C ATOM 512 OG SER A 39 3.792 1.390 -5.415 1.00 0.00 O ATOM 0 H SER A 39 2.640 -0.456 -5.755 1.00 0.00 H new ATOM 0 HA SER A 39 4.249 0.251 -7.989 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.356 0.059 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.617 1.308 -6.382 1.00 0.00 H new ATOM 0 HG SER A 39 4.145 2.187 -4.968 1.00 0.00 H new ATOM 518 N ARG A 40 6.560 -1.237 -7.103 1.00 0.00 N ATOM 519 CA ARG A 40 7.537 -2.349 -7.261 1.00 0.00 C ATOM 520 C ARG A 40 8.151 -2.689 -5.902 1.00 0.00 C ATOM 521 O ARG A 40 8.169 -1.878 -4.997 1.00 0.00 O ATOM 522 CB ARG A 40 8.640 -1.924 -8.237 1.00 0.00 C ATOM 523 CG ARG A 40 9.625 -0.984 -7.535 1.00 0.00 C ATOM 524 CD ARG A 40 10.178 0.025 -8.543 1.00 0.00 C ATOM 525 NE ARG A 40 11.144 -0.658 -9.450 1.00 0.00 N ATOM 526 CZ ARG A 40 10.717 -1.540 -10.310 1.00 0.00 C ATOM 527 NH1 ARG A 40 10.187 -1.150 -11.436 1.00 0.00 N ATOM 528 NH2 ARG A 40 10.819 -2.814 -10.044 1.00 0.00 N ATOM 0 H ARG A 40 6.968 -0.323 -6.907 1.00 0.00 H new ATOM 0 HA ARG A 40 7.027 -3.229 -7.654 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.166 -2.803 -8.610 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.201 -1.425 -9.101 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.126 -0.462 -6.719 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.440 -1.558 -7.095 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.364 0.460 -9.122 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.671 0.845 -8.020 1.00 0.00 H new ATOM 0 HE ARG A 40 12.138 -0.436 -9.398 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.106 -0.155 -11.644 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.853 -1.840 -12.109 1.00 0.00 H new ATOM 0 HH21 ARG A 40 11.233 -3.120 -9.163 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.485 -3.504 -10.717 1.00 0.00 H new ATOM 542 N ALA A 41 8.656 -3.880 -5.755 1.00 0.00 N ATOM 543 CA ALA A 41 9.273 -4.277 -4.463 1.00 0.00 C ATOM 544 C ALA A 41 10.604 -3.548 -4.302 1.00 0.00 C ATOM 545 O ALA A 41 11.140 -3.003 -5.246 1.00 0.00 O ATOM 546 CB ALA A 41 9.510 -5.789 -4.451 1.00 0.00 C ATOM 0 H ALA A 41 8.668 -4.599 -6.479 1.00 0.00 H new ATOM 0 HA ALA A 41 8.608 -4.013 -3.641 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.963 -6.079 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.559 -6.307 -4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.178 -6.059 -5.269 1.00 0.00 H new ATOM 552 N GLY A 42 11.141 -3.526 -3.115 1.00 0.00 N ATOM 553 CA GLY A 42 12.432 -2.820 -2.911 1.00 0.00 C ATOM 554 C GLY A 42 12.189 -1.318 -3.039 1.00 0.00 C ATOM 555 O GLY A 42 13.074 -0.562 -3.386 1.00 0.00 O ATOM 0 H GLY A 42 10.744 -3.963 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.841 -3.055 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.164 -3.149 -3.648 1.00 0.00 H new ATOM 559 N LYS A 43 10.988 -0.877 -2.770 1.00 0.00 N ATOM 560 CA LYS A 43 10.696 0.585 -2.893 1.00 0.00 C ATOM 561 C LYS A 43 10.570 1.205 -1.494 1.00 0.00 C ATOM 562 O LYS A 43 9.741 0.809 -0.704 1.00 0.00 O ATOM 563 CB LYS A 43 9.399 0.775 -3.710 1.00 0.00 C ATOM 564 CG LYS A 43 8.479 1.823 -3.063 1.00 0.00 C ATOM 565 CD LYS A 43 9.156 3.195 -3.113 1.00 0.00 C ATOM 566 CE LYS A 43 8.245 4.193 -3.830 1.00 0.00 C ATOM 567 NZ LYS A 43 9.063 5.319 -4.363 1.00 0.00 N ATOM 0 H LYS A 43 10.203 -1.457 -2.473 1.00 0.00 H new ATOM 0 HA LYS A 43 11.510 1.090 -3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.648 1.084 -4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.872 -0.176 -3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.524 1.857 -3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.266 1.548 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.369 3.543 -2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.111 3.121 -3.633 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.715 3.698 -4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.490 4.572 -3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.444 5.998 -4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.550 5.797 -3.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.767 4.950 -5.033 1.00 0.00 H new ATOM 581 N ILE A 44 11.386 2.176 -1.187 1.00 0.00 N ATOM 582 CA ILE A 44 11.309 2.817 0.156 1.00 0.00 C ATOM 583 C ILE A 44 9.874 3.291 0.415 1.00 0.00 C ATOM 584 O ILE A 44 9.517 4.420 0.138 1.00 0.00 O ATOM 585 CB ILE A 44 12.269 4.006 0.205 1.00 0.00 C ATOM 586 CG1 ILE A 44 11.996 4.852 1.453 1.00 0.00 C ATOM 587 CG2 ILE A 44 12.075 4.862 -1.042 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.523 4.124 2.691 1.00 0.00 C ATOM 0 H ILE A 44 12.102 2.553 -1.808 1.00 0.00 H new ATOM 0 HA ILE A 44 11.590 2.097 0.924 1.00 0.00 H new ATOM 0 HB ILE A 44 13.294 3.637 0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.478 5.825 1.358 1.00 0.00 H new ATOM 0 HG13 ILE A 44 10.926 5.035 1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.758 5.711 -1.010 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.281 4.264 -1.930 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.048 5.224 -1.078 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.328 4.727 3.578 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.020 3.162 2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.596 3.964 2.590 1.00 0.00 H new ATOM 600 N CYS A 45 9.054 2.430 0.950 1.00 0.00 N ATOM 601 CA CYS A 45 7.636 2.815 1.241 1.00 0.00 C ATOM 602 C CYS A 45 7.577 3.582 2.558 1.00 0.00 C ATOM 603 O CYS A 45 6.637 4.303 2.828 1.00 0.00 O ATOM 604 CB CYS A 45 6.749 1.569 1.360 1.00 0.00 C ATOM 605 SG CYS A 45 7.648 0.227 2.182 1.00 0.00 S ATOM 0 H CYS A 45 9.301 1.473 1.201 1.00 0.00 H new ATOM 0 HA CYS A 45 7.274 3.436 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.847 1.809 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.429 1.247 0.369 1.00 0.00 H new ATOM 610 N ARG A 46 8.570 3.428 3.384 1.00 0.00 N ATOM 611 CA ARG A 46 8.565 4.144 4.689 1.00 0.00 C ATOM 612 C ARG A 46 10.001 4.331 5.178 1.00 0.00 C ATOM 613 O ARG A 46 10.885 3.564 4.851 1.00 0.00 O ATOM 614 CB ARG A 46 7.786 3.318 5.714 1.00 0.00 C ATOM 615 CG ARG A 46 6.883 4.238 6.538 1.00 0.00 C ATOM 616 CD ARG A 46 7.051 3.917 8.024 1.00 0.00 C ATOM 617 NE ARG A 46 5.711 3.695 8.639 1.00 0.00 N ATOM 618 CZ ARG A 46 5.597 3.579 9.933 1.00 0.00 C ATOM 619 NH1 ARG A 46 5.472 4.646 10.675 1.00 0.00 N ATOM 620 NH2 ARG A 46 5.608 2.397 10.486 1.00 0.00 N ATOM 0 H ARG A 46 9.385 2.838 3.214 1.00 0.00 H new ATOM 0 HA ARG A 46 8.094 5.119 4.566 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.186 2.563 5.206 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.477 2.788 6.370 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.138 5.281 6.349 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.843 4.105 6.241 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.671 3.029 8.147 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.563 4.736 8.528 1.00 0.00 H new ATOM 0 HE ARG A 46 4.883 3.634 8.047 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.464 5.570 10.243 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.383 4.556 11.687 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.706 1.564 9.906 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.519 2.307 11.498 1.00 0.00 H new ATOM 634 N ILE A 47 10.239 5.344 5.963 1.00 0.00 N ATOM 635 CA ILE A 47 11.615 5.580 6.479 1.00 0.00 C ATOM 636 C ILE A 47 11.684 5.106 7.938 1.00 0.00 C ATOM 637 O ILE A 47 10.758 5.289 8.703 1.00 0.00 O ATOM 638 CB ILE A 47 11.951 7.082 6.356 1.00 0.00 C ATOM 639 CG1 ILE A 47 13.301 7.238 5.653 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.019 7.755 7.733 1.00 0.00 C ATOM 641 CD1 ILE A 47 13.289 8.510 4.803 1.00 0.00 C ATOM 0 H ILE A 47 9.539 6.019 6.270 1.00 0.00 H new ATOM 0 HA ILE A 47 12.348 5.020 5.899 1.00 0.00 H new ATOM 0 HB ILE A 47 11.161 7.563 5.779 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.103 7.287 6.389 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.498 6.370 5.025 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.257 8.811 7.610 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.056 7.656 8.234 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.792 7.276 8.334 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.250 8.622 4.302 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.497 8.442 4.057 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.111 9.374 5.443 1.00 0.00 H new ATOM 653 N ALA A 48 12.769 4.495 8.324 1.00 0.00 N ATOM 654 CA ALA A 48 12.884 4.009 9.728 1.00 0.00 C ATOM 655 C ALA A 48 13.724 4.991 10.548 1.00 0.00 C ATOM 656 O ALA A 48 14.747 5.473 10.103 1.00 0.00 O ATOM 657 CB ALA A 48 13.557 2.635 9.735 1.00 0.00 C ATOM 0 H ALA A 48 13.578 4.311 7.731 1.00 0.00 H new ATOM 0 HA ALA A 48 11.889 3.933 10.167 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.642 2.277 10.761 1.00 0.00 H new ATOM 0 HB2 ALA A 48 12.958 1.933 9.155 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.551 2.714 9.294 1.00 0.00 H new ATOM 663 N ARG A 49 13.302 5.288 11.748 1.00 0.00 N ATOM 664 CA ARG A 49 14.078 6.232 12.599 1.00 0.00 C ATOM 665 C ARG A 49 15.013 5.436 13.508 1.00 0.00 C ATOM 666 O ARG A 49 14.591 4.545 14.216 1.00 0.00 O ATOM 667 CB ARG A 49 13.116 7.056 13.456 1.00 0.00 C ATOM 668 CG ARG A 49 12.879 8.415 12.796 1.00 0.00 C ATOM 669 CD ARG A 49 12.973 9.517 13.853 1.00 0.00 C ATOM 670 NE ARG A 49 11.777 9.458 14.739 1.00 0.00 N ATOM 671 CZ ARG A 49 10.686 10.091 14.406 1.00 0.00 C ATOM 672 NH1 ARG A 49 10.506 10.473 13.172 1.00 0.00 N ATOM 673 NH2 ARG A 49 9.778 10.344 15.308 1.00 0.00 N ATOM 0 H ARG A 49 12.453 4.917 12.175 1.00 0.00 H new ATOM 0 HA ARG A 49 14.662 6.900 11.966 1.00 0.00 H new ATOM 0 HB2 ARG A 49 12.170 6.526 13.571 1.00 0.00 H new ATOM 0 HB3 ARG A 49 13.529 7.193 14.456 1.00 0.00 H new ATOM 0 HG2 ARG A 49 13.617 8.584 12.012 1.00 0.00 H new ATOM 0 HG3 ARG A 49 11.898 8.435 12.321 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.882 9.394 14.442 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.035 10.493 13.372 1.00 0.00 H new ATOM 0 HE ARG A 49 11.811 8.922 15.606 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.218 10.277 12.468 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.653 10.968 12.911 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.921 10.047 16.273 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.925 10.839 15.048 1.00 0.00 H new ATOM 687 N GLY A 50 16.280 5.742 13.492 1.00 0.00 N ATOM 688 CA GLY A 50 17.235 4.991 14.354 1.00 0.00 C ATOM 689 C GLY A 50 18.529 4.751 13.575 1.00 0.00 C ATOM 690 O GLY A 50 19.294 5.662 13.328 1.00 0.00 O ATOM 0 H GLY A 50 16.695 6.478 12.921 1.00 0.00 H new ATOM 0 HA2 GLY A 50 17.443 5.554 15.264 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.798 4.040 14.660 1.00 0.00 H new ATOM 694 N ASP A 51 18.773 3.533 13.184 1.00 0.00 N ATOM 695 CA ASP A 51 20.012 3.230 12.416 1.00 0.00 C ATOM 696 C ASP A 51 19.874 1.856 11.765 1.00 0.00 C ATOM 697 O ASP A 51 20.754 1.021 11.849 1.00 0.00 O ATOM 698 CB ASP A 51 21.212 3.232 13.360 1.00 0.00 C ATOM 699 CG ASP A 51 21.078 2.085 14.363 1.00 0.00 C ATOM 700 OD1 ASP A 51 19.958 1.781 14.740 1.00 0.00 O ATOM 701 OD2 ASP A 51 22.098 1.529 14.739 1.00 0.00 O ATOM 0 H ASP A 51 18.167 2.732 13.363 1.00 0.00 H new ATOM 0 HA ASP A 51 20.161 3.987 11.646 1.00 0.00 H new ATOM 0 HB2 ASP A 51 22.135 3.125 12.791 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.271 4.184 13.887 1.00 0.00 H new ATOM 706 N TRP A 52 18.769 1.615 11.120 1.00 0.00 N ATOM 707 CA TRP A 52 18.554 0.297 10.463 1.00 0.00 C ATOM 708 C TRP A 52 18.067 0.527 9.030 1.00 0.00 C ATOM 709 O TRP A 52 18.150 1.620 8.508 1.00 0.00 O ATOM 710 CB TRP A 52 17.506 -0.503 11.248 1.00 0.00 C ATOM 711 CG TRP A 52 16.610 0.435 12.000 1.00 0.00 C ATOM 712 CD1 TRP A 52 15.814 1.367 11.430 1.00 0.00 C ATOM 713 CD2 TRP A 52 16.415 0.553 13.440 1.00 0.00 C ATOM 714 NE1 TRP A 52 15.132 2.042 12.427 1.00 0.00 N ATOM 715 CE2 TRP A 52 15.469 1.578 13.683 1.00 0.00 C ATOM 716 CE3 TRP A 52 16.957 -0.122 14.549 1.00 0.00 C ATOM 717 CZ2 TRP A 52 15.075 1.919 14.977 1.00 0.00 C ATOM 718 CZ3 TRP A 52 16.563 0.222 15.852 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.624 1.239 16.066 1.00 0.00 C ATOM 0 H TRP A 52 18.001 2.278 11.019 1.00 0.00 H new ATOM 0 HA TRP A 52 19.488 -0.264 10.445 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.916 -1.115 10.566 1.00 0.00 H new ATOM 0 HB3 TRP A 52 17.999 -1.184 11.942 1.00 0.00 H new ATOM 0 HD1 TRP A 52 15.725 1.554 10.370 1.00 0.00 H new ATOM 0 HE1 TRP A 52 14.462 2.791 12.255 1.00 0.00 H new ATOM 0 HE3 TRP A 52 17.680 -0.909 14.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 14.350 2.704 15.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 16.987 -0.302 16.696 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.325 1.497 17.071 1.00 0.00 H new ATOM 730 N ASN A 53 17.564 -0.491 8.388 1.00 0.00 N ATOM 731 CA ASN A 53 17.076 -0.319 6.990 1.00 0.00 C ATOM 732 C ASN A 53 15.707 0.367 7.005 1.00 0.00 C ATOM 733 O ASN A 53 14.924 0.189 7.918 1.00 0.00 O ATOM 734 CB ASN A 53 16.948 -1.688 6.319 1.00 0.00 C ATOM 735 CG ASN A 53 18.283 -2.067 5.676 1.00 0.00 C ATOM 736 OD1 ASN A 53 18.881 -1.274 4.975 1.00 0.00 O ATOM 737 ND2 ASN A 53 18.781 -3.255 5.886 1.00 0.00 N ATOM 0 H ASN A 53 17.470 -1.432 8.769 1.00 0.00 H new ATOM 0 HA ASN A 53 17.785 0.294 6.435 1.00 0.00 H new ATOM 0 HB2 ASN A 53 16.660 -2.440 7.054 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.162 -1.663 5.564 1.00 0.00 H new ATOM 0 HD21 ASN A 53 19.671 -3.517 5.462 1.00 0.00 H new ATOM 0 HD22 ASN A 53 18.280 -3.921 6.474 1.00 0.00 H new ATOM 744 N ASP A 54 15.412 1.147 6.001 1.00 0.00 N ATOM 745 CA ASP A 54 14.093 1.839 5.956 1.00 0.00 C ATOM 746 C ASP A 54 12.994 0.812 5.658 1.00 0.00 C ATOM 747 O ASP A 54 13.035 -0.302 6.140 1.00 0.00 O ATOM 748 CB ASP A 54 14.119 2.909 4.862 1.00 0.00 C ATOM 749 CG ASP A 54 15.447 3.667 4.924 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.468 3.057 4.650 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.421 4.844 5.245 1.00 0.00 O ATOM 0 H ASP A 54 16.028 1.335 5.210 1.00 0.00 H new ATOM 0 HA ASP A 54 13.891 2.314 6.916 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.997 2.446 3.883 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.287 3.600 4.994 1.00 0.00 H new ATOM 756 N ASP A 55 12.015 1.169 4.869 1.00 0.00 N ATOM 757 CA ASP A 55 10.930 0.196 4.554 1.00 0.00 C ATOM 758 C ASP A 55 10.878 -0.035 3.043 1.00 0.00 C ATOM 759 O ASP A 55 10.595 0.863 2.275 1.00 0.00 O ATOM 760 CB ASP A 55 9.587 0.748 5.036 1.00 0.00 C ATOM 761 CG ASP A 55 9.568 0.769 6.566 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.266 1.591 7.136 1.00 0.00 O ATOM 763 OD2 ASP A 55 8.853 -0.036 7.141 1.00 0.00 O ATOM 0 H ASP A 55 11.920 2.086 4.432 1.00 0.00 H new ATOM 0 HA ASP A 55 11.132 -0.748 5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.433 1.754 4.645 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.771 0.131 4.659 1.00 0.00 H new ATOM 768 N ARG A 56 11.157 -1.233 2.612 1.00 0.00 N ATOM 769 CA ARG A 56 11.135 -1.527 1.151 1.00 0.00 C ATOM 770 C ARG A 56 9.757 -2.057 0.746 1.00 0.00 C ATOM 771 O ARG A 56 9.238 -2.985 1.333 1.00 0.00 O ATOM 772 CB ARG A 56 12.199 -2.580 0.835 1.00 0.00 C ATOM 773 CG ARG A 56 13.552 -2.120 1.384 1.00 0.00 C ATOM 774 CD ARG A 56 14.413 -1.578 0.240 1.00 0.00 C ATOM 775 NE ARG A 56 15.850 -1.645 0.629 1.00 0.00 N ATOM 776 CZ ARG A 56 16.679 -0.723 0.223 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.683 0.450 0.795 1.00 0.00 N ATOM 778 NH2 ARG A 56 17.506 -0.975 -0.754 1.00 0.00 N ATOM 0 H ARG A 56 11.400 -2.023 3.209 1.00 0.00 H new ATOM 0 HA ARG A 56 11.342 -0.613 0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.921 -3.537 1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 56 12.265 -2.734 -0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.406 -1.348 2.140 1.00 0.00 H new ATOM 0 HG3 ARG A 56 14.060 -2.952 1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.242 -2.160 -0.666 1.00 0.00 H new ATOM 0 HD3 ARG A 56 14.133 -0.549 0.015 1.00 0.00 H new ATOM 0 HE ARG A 56 16.185 -2.411 1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.038 0.647 1.560 1.00 0.00 H new ATOM 0 HH12 ARG A 56 17.331 1.170 0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 56 17.504 -1.892 -1.200 1.00 0.00 H new ATOM 0 HH22 ARG A 56 18.154 -0.255 -1.072 1.00 0.00 H new ATOM 792 N CYS A 57 9.171 -1.475 -0.266 1.00 0.00 N ATOM 793 CA CYS A 57 7.838 -1.941 -0.730 1.00 0.00 C ATOM 794 C CYS A 57 7.959 -3.391 -1.169 1.00 0.00 C ATOM 795 O CYS A 57 9.000 -3.808 -1.642 1.00 0.00 O ATOM 796 CB CYS A 57 7.381 -1.101 -1.921 1.00 0.00 C ATOM 797 SG CYS A 57 5.774 -0.351 -1.560 1.00 0.00 S ATOM 0 H CYS A 57 9.562 -0.693 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 57 7.114 -1.844 0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.116 -0.324 -2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.310 -1.725 -2.812 1.00 0.00 H new ATOM 802 N THR A 58 6.907 -4.151 -1.016 1.00 0.00 N ATOM 803 CA THR A 58 6.940 -5.585 -1.419 1.00 0.00 C ATOM 804 C THR A 58 6.764 -5.702 -2.936 1.00 0.00 C ATOM 805 O THR A 58 7.065 -6.719 -3.528 1.00 0.00 O ATOM 806 CB THR A 58 5.805 -6.332 -0.713 1.00 0.00 C ATOM 807 OG1 THR A 58 4.824 -5.399 -0.279 1.00 0.00 O ATOM 808 CG2 THR A 58 6.363 -7.087 0.494 1.00 0.00 C ATOM 0 H THR A 58 6.019 -3.835 -0.625 1.00 0.00 H new ATOM 0 HA THR A 58 7.899 -6.020 -1.136 1.00 0.00 H new ATOM 0 HB THR A 58 5.351 -7.042 -1.404 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.930 -5.761 -0.450 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.555 -7.619 0.996 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.115 -7.802 0.160 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.818 -6.379 1.187 1.00 0.00 H new ATOM 816 N GLY A 59 6.277 -4.669 -3.570 1.00 0.00 N ATOM 817 CA GLY A 59 6.085 -4.724 -5.049 1.00 0.00 C ATOM 818 C GLY A 59 4.830 -5.533 -5.375 1.00 0.00 C ATOM 819 O GLY A 59 4.590 -5.893 -6.510 1.00 0.00 O ATOM 0 H GLY A 59 6.004 -3.791 -3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.994 -3.715 -5.451 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.956 -5.178 -5.522 1.00 0.00 H new ATOM 823 N GLN A 60 4.030 -5.829 -4.390 1.00 0.00 N ATOM 824 CA GLN A 60 2.795 -6.623 -4.650 1.00 0.00 C ATOM 825 C GLN A 60 1.669 -6.163 -3.718 1.00 0.00 C ATOM 826 O GLN A 60 0.511 -6.166 -4.083 1.00 0.00 O ATOM 827 CB GLN A 60 3.087 -8.102 -4.402 1.00 0.00 C ATOM 828 CG GLN A 60 3.871 -8.254 -3.098 1.00 0.00 C ATOM 829 CD GLN A 60 4.520 -9.639 -3.051 1.00 0.00 C ATOM 830 OE1 GLN A 60 5.488 -9.845 -2.346 1.00 0.00 O ATOM 831 NE2 GLN A 60 4.023 -10.601 -3.777 1.00 0.00 N ATOM 0 H GLN A 60 4.176 -5.557 -3.418 1.00 0.00 H new ATOM 0 HA GLN A 60 2.484 -6.475 -5.684 1.00 0.00 H new ATOM 0 HB2 GLN A 60 2.154 -8.664 -4.346 1.00 0.00 H new ATOM 0 HB3 GLN A 60 3.659 -8.515 -5.233 1.00 0.00 H new ATOM 0 HG2 GLN A 60 4.635 -7.480 -3.029 1.00 0.00 H new ATOM 0 HG3 GLN A 60 3.206 -8.123 -2.244 1.00 0.00 H new ATOM 0 HE21 GLN A 60 3.210 -10.426 -4.368 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.447 -11.529 -3.754 1.00 0.00 H new ATOM 840 N SER A 61 1.996 -5.776 -2.516 1.00 0.00 N ATOM 841 CA SER A 61 0.935 -5.325 -1.569 1.00 0.00 C ATOM 842 C SER A 61 0.708 -3.820 -1.732 1.00 0.00 C ATOM 843 O SER A 61 1.624 -3.071 -2.003 1.00 0.00 O ATOM 844 CB SER A 61 1.374 -5.622 -0.134 1.00 0.00 C ATOM 845 OG SER A 61 2.632 -6.284 -0.156 1.00 0.00 O ATOM 0 H SER A 61 2.947 -5.752 -2.149 1.00 0.00 H new ATOM 0 HA SER A 61 0.008 -5.856 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.447 -4.695 0.435 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.631 -6.244 0.365 1.00 0.00 H new ATOM 0 HG SER A 61 2.963 -6.389 0.761 1.00 0.00 H new ATOM 851 N ALA A 62 -0.508 -3.370 -1.569 1.00 0.00 N ATOM 852 CA ALA A 62 -0.787 -1.913 -1.717 1.00 0.00 C ATOM 853 C ALA A 62 -0.124 -1.148 -0.575 1.00 0.00 C ATOM 854 O ALA A 62 0.531 -0.145 -0.784 1.00 0.00 O ATOM 855 CB ALA A 62 -2.295 -1.670 -1.676 1.00 0.00 C ATOM 0 H ALA A 62 -1.317 -3.947 -1.340 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.389 -1.567 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.495 -0.604 -1.784 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.773 -2.214 -2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.694 -2.019 -0.724 1.00 0.00 H new ATOM 861 N ASP A 63 -0.281 -1.610 0.634 1.00 0.00 N ATOM 862 CA ASP A 63 0.348 -0.905 1.781 1.00 0.00 C ATOM 863 C ASP A 63 1.825 -1.283 1.839 1.00 0.00 C ATOM 864 O ASP A 63 2.362 -1.859 0.914 1.00 0.00 O ATOM 865 CB ASP A 63 -0.340 -1.322 3.084 1.00 0.00 C ATOM 866 CG ASP A 63 -1.855 -1.180 2.929 1.00 0.00 C ATOM 867 OD1 ASP A 63 -2.275 -0.445 2.051 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.570 -1.811 3.690 1.00 0.00 O ATOM 0 H ASP A 63 -0.817 -2.444 0.875 1.00 0.00 H new ATOM 0 HA ASP A 63 0.244 0.173 1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.084 -2.353 3.329 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.012 -0.701 3.908 1.00 0.00 H new ATOM 873 N CYS A 64 2.492 -0.964 2.910 1.00 0.00 N ATOM 874 CA CYS A 64 3.934 -1.309 3.002 1.00 0.00 C ATOM 875 C CYS A 64 4.190 -2.134 4.262 1.00 0.00 C ATOM 876 O CYS A 64 3.635 -1.867 5.310 1.00 0.00 O ATOM 877 CB CYS A 64 4.766 -0.020 3.007 1.00 0.00 C ATOM 878 SG CYS A 64 6.419 -0.338 3.674 1.00 0.00 S ATOM 0 H CYS A 64 2.104 -0.482 3.721 1.00 0.00 H new ATOM 0 HA CYS A 64 4.227 -1.908 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 64 4.845 0.373 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.266 0.741 3.606 1.00 0.00 H new ATOM 883 N PRO A 65 5.028 -3.125 4.105 1.00 0.00 N ATOM 884 CA PRO A 65 5.395 -4.037 5.193 1.00 0.00 C ATOM 885 C PRO A 65 6.407 -3.372 6.130 1.00 0.00 C ATOM 886 O PRO A 65 6.934 -2.316 5.843 1.00 0.00 O ATOM 887 CB PRO A 65 6.022 -5.223 4.459 1.00 0.00 C ATOM 888 CG PRO A 65 6.491 -4.706 3.085 1.00 0.00 C ATOM 889 CD PRO A 65 5.698 -3.424 2.816 1.00 0.00 C ATOM 0 HA PRO A 65 4.551 -4.326 5.820 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.861 -5.627 5.026 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.298 -6.030 4.341 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.563 -4.507 3.089 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.308 -5.447 2.307 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.354 -2.608 2.511 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.972 -3.567 2.015 1.00 0.00 H new ATOM 897 N ARG A 66 6.684 -3.984 7.248 1.00 0.00 N ATOM 898 CA ARG A 66 7.661 -3.387 8.201 1.00 0.00 C ATOM 899 C ARG A 66 8.555 -4.490 8.772 1.00 0.00 C ATOM 900 O ARG A 66 8.237 -5.659 8.698 1.00 0.00 O ATOM 901 CB ARG A 66 6.905 -2.705 9.342 1.00 0.00 C ATOM 902 CG ARG A 66 5.728 -3.584 9.768 1.00 0.00 C ATOM 903 CD ARG A 66 5.047 -2.973 10.992 1.00 0.00 C ATOM 904 NE ARG A 66 3.707 -2.450 10.602 1.00 0.00 N ATOM 905 CZ ARG A 66 2.637 -2.879 11.214 1.00 0.00 C ATOM 906 NH1 ARG A 66 2.178 -4.074 10.963 1.00 0.00 N ATOM 907 NH2 ARG A 66 2.026 -2.114 12.077 1.00 0.00 N ATOM 0 H ARG A 66 6.276 -4.871 7.543 1.00 0.00 H new ATOM 0 HA ARG A 66 8.276 -2.653 7.680 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.573 -2.538 10.187 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.546 -1.727 9.022 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.014 -3.674 8.949 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.078 -4.590 9.999 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.943 -3.723 11.776 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.659 -2.168 11.399 1.00 0.00 H new ATOM 0 HE ARG A 66 3.626 -1.757 9.858 1.00 0.00 H new ATOM 0 HH11 ARG A 66 2.655 -4.672 10.289 1.00 0.00 H new ATOM 0 HH12 ARG A 66 1.342 -4.410 11.441 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.385 -1.180 12.274 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.190 -2.450 12.555 1.00 0.00 H new ATOM 921 N ASN A 67 9.669 -4.124 9.343 1.00 0.00 N ATOM 922 CA ASN A 67 10.581 -5.150 9.921 1.00 0.00 C ATOM 923 C ASN A 67 9.997 -5.661 11.241 1.00 0.00 C ATOM 924 O ASN A 67 9.127 -5.035 11.812 1.00 0.00 O ATOM 925 CB ASN A 67 11.951 -4.518 10.178 1.00 0.00 C ATOM 926 CG ASN A 67 12.335 -3.634 8.989 1.00 0.00 C ATOM 927 OD1 ASN A 67 11.842 -3.821 7.894 1.00 0.00 O ATOM 928 ND2 ASN A 67 13.201 -2.673 9.159 1.00 0.00 N ATOM 0 H ASN A 67 9.987 -3.159 9.434 1.00 0.00 H new ATOM 0 HA ASN A 67 10.688 -5.982 9.225 1.00 0.00 H new ATOM 0 HB2 ASN A 67 11.924 -3.925 11.092 1.00 0.00 H new ATOM 0 HB3 ASN A 67 12.701 -5.296 10.324 1.00 0.00 H new ATOM 0 HD21 ASN A 67 13.464 -2.079 8.373 1.00 0.00 H new ATOM 0 HD22 ASN A 67 13.615 -2.516 10.078 1.00 0.00 H new ATOM 935 N PRO A 68 10.497 -6.785 11.689 1.00 0.00 N ATOM 936 CA PRO A 68 10.048 -7.410 12.945 1.00 0.00 C ATOM 937 C PRO A 68 10.730 -6.742 14.140 1.00 0.00 C ATOM 938 O PRO A 68 11.170 -7.398 15.063 1.00 0.00 O ATOM 939 CB PRO A 68 10.514 -8.859 12.808 1.00 0.00 C ATOM 940 CG PRO A 68 11.681 -8.847 11.792 1.00 0.00 C ATOM 941 CD PRO A 68 11.552 -7.541 10.984 1.00 0.00 C ATOM 0 HA PRO A 68 8.974 -7.321 13.109 1.00 0.00 H new ATOM 0 HB2 PRO A 68 10.840 -9.255 13.770 1.00 0.00 H new ATOM 0 HB3 PRO A 68 9.702 -9.497 12.460 1.00 0.00 H new ATOM 0 HG2 PRO A 68 12.641 -8.891 12.305 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.631 -9.715 11.135 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.492 -6.990 10.964 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.277 -7.739 9.948 1.00 0.00 H new ATOM 949 N TRP A 69 10.833 -5.442 14.126 1.00 0.00 N ATOM 950 CA TRP A 69 11.497 -4.737 15.252 1.00 0.00 C ATOM 951 C TRP A 69 10.598 -3.593 15.733 1.00 0.00 C ATOM 952 O TRP A 69 9.692 -3.795 16.516 1.00 0.00 O ATOM 953 CB TRP A 69 12.844 -4.191 14.769 1.00 0.00 C ATOM 954 CG TRP A 69 13.689 -5.325 14.284 1.00 0.00 C ATOM 955 CD1 TRP A 69 14.251 -5.410 13.056 1.00 0.00 C ATOM 956 CD2 TRP A 69 14.070 -6.537 14.993 1.00 0.00 C ATOM 957 NE1 TRP A 69 14.962 -6.594 12.972 1.00 0.00 N ATOM 958 CE2 TRP A 69 14.880 -7.324 14.140 1.00 0.00 C ATOM 959 CE3 TRP A 69 13.794 -7.021 16.280 1.00 0.00 C ATOM 960 CZ2 TRP A 69 15.400 -8.550 14.555 1.00 0.00 C ATOM 961 CZ3 TRP A 69 14.315 -8.256 16.702 1.00 0.00 C ATOM 962 CH2 TRP A 69 15.116 -9.018 15.841 1.00 0.00 C ATOM 0 H TRP A 69 10.485 -4.839 13.381 1.00 0.00 H new ATOM 0 HA TRP A 69 11.666 -5.423 16.082 1.00 0.00 H new ATOM 0 HB2 TRP A 69 12.691 -3.468 13.968 1.00 0.00 H new ATOM 0 HB3 TRP A 69 13.349 -3.666 15.580 1.00 0.00 H new ATOM 0 HD1 TRP A 69 14.160 -4.674 12.270 1.00 0.00 H new ATOM 0 HE1 TRP A 69 15.483 -6.891 12.147 1.00 0.00 H new ATOM 0 HE3 TRP A 69 13.177 -6.441 16.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 16.017 -9.133 13.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 14.097 -8.620 17.695 1.00 0.00 H new ATOM 0 HH2 TRP A 69 15.514 -9.966 16.171 1.00 0.00 H new ATOM 973 N ASN A 70 10.833 -2.396 15.270 1.00 0.00 N ATOM 974 CA ASN A 70 9.982 -1.252 15.700 1.00 0.00 C ATOM 975 C ASN A 70 8.512 -1.588 15.443 1.00 0.00 C ATOM 976 O ASN A 70 8.052 -1.578 14.318 1.00 0.00 O ATOM 977 CB ASN A 70 10.367 -0.005 14.902 1.00 0.00 C ATOM 978 CG ASN A 70 10.297 -0.316 13.405 1.00 0.00 C ATOM 979 OD1 ASN A 70 10.316 -1.465 13.010 1.00 0.00 O ATOM 980 ND2 ASN A 70 10.215 0.666 12.550 1.00 0.00 N ATOM 0 H ASN A 70 11.577 -2.161 14.613 1.00 0.00 H new ATOM 0 HA ASN A 70 10.132 -1.064 16.763 1.00 0.00 H new ATOM 0 HB2 ASN A 70 9.695 0.818 15.145 1.00 0.00 H new ATOM 0 HB3 ASN A 70 11.373 0.316 15.171 1.00 0.00 H new ATOM 0 HD21 ASN A 70 10.167 0.469 11.550 1.00 0.00 H new ATOM 0 HD22 ASN A 70 10.199 1.631 12.881 1.00 0.00 H new ATOM 987 N GLY A 71 7.769 -1.885 16.474 1.00 0.00 N ATOM 988 CA GLY A 71 6.330 -2.220 16.281 1.00 0.00 C ATOM 989 C GLY A 71 5.666 -2.428 17.644 1.00 0.00 C ATOM 990 O GLY A 71 6.119 -1.821 18.601 1.00 0.00 O ATOM 991 OXT GLY A 71 4.716 -3.191 17.707 1.00 0.00 O ATOM 0 H GLY A 71 8.096 -1.910 17.440 1.00 0.00 H new ATOM 0 HA2 GLY A 71 5.829 -1.418 15.739 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.234 -3.122 15.676 1.00 0.00 H new TER 995 GLY A 71