USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 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 53 ASN : amide:sc= -0.751 K(o=-0.75,f=-5.9!) USER MOD Set 1.2: A 67 ASN : amide:sc= 0 K(o=-0.75,f=-2.1) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 44:sc= 0.246 USER MOD Single : A 11 ASN : amide:sc= -2.76! C(o=-2.8!,f=-7.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.99! USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.499 (180deg=-1.24) USER MOD Single : A 26 GLN : amide:sc= -0.682 K(o=-0.68,f=-2.4!) USER MOD Single : A 35 GLN : amide:sc= -0.206 K(o=-0.21,f=-1.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= -1.03 USER MOD Single : A 43 LYS NZ :NH3+ 165:sc= 1.09 (180deg=0.827) USER MOD Single : A 58 THR OG1 : rot -150:sc= -1.23 USER MOD Single : A 60 GLN : amide:sc= -0.334 X(o=-0.33,f=-0.36) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 82:sc= 1.77 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.383 -10.277 4.682 1.00 0.00 N ATOM 2 CA GLY A 1 -16.902 -10.119 3.295 1.00 0.00 C ATOM 3 C GLY A 1 -15.991 -9.170 2.514 1.00 0.00 C ATOM 4 O GLY A 1 -15.875 -8.003 2.831 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.002 -10.922 5.213 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.420 -10.669 4.650 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.363 -9.350 5.153 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.945 -11.089 2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.919 -9.727 3.318 1.00 0.00 H new ATOM 8 N LYS A 2 -15.341 -9.661 1.495 1.00 0.00 N ATOM 9 CA LYS A 2 -14.437 -8.788 0.694 1.00 0.00 C ATOM 10 C LYS A 2 -15.272 -7.843 -0.171 1.00 0.00 C ATOM 11 O LYS A 2 -15.569 -8.132 -1.314 1.00 0.00 O ATOM 12 CB LYS A 2 -13.558 -9.659 -0.207 1.00 0.00 C ATOM 13 CG LYS A 2 -12.084 -9.397 0.106 1.00 0.00 C ATOM 14 CD LYS A 2 -11.633 -8.115 -0.598 1.00 0.00 C ATOM 15 CE LYS A 2 -11.709 -6.943 0.382 1.00 0.00 C ATOM 16 NZ LYS A 2 -10.824 -5.841 -0.091 1.00 0.00 N ATOM 0 H LYS A 2 -15.397 -10.630 1.182 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.808 -8.204 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.792 -10.712 -0.052 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.763 -9.438 -1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.941 -9.303 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.476 -10.239 -0.224 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.614 -8.229 -0.967 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.266 -7.921 -1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.737 -6.589 0.463 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.404 -7.267 1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.876 -5.044 0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.843 -6.183 -0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.135 -5.526 -1.032 1.00 0.00 H new ATOM 30 N GLU A 3 -15.658 -6.715 0.363 1.00 0.00 N ATOM 31 CA GLU A 3 -16.478 -5.760 -0.436 1.00 0.00 C ATOM 32 C GLU A 3 -16.144 -4.319 -0.039 1.00 0.00 C ATOM 33 O GLU A 3 -16.822 -3.396 -0.432 1.00 0.00 O ATOM 34 CB GLU A 3 -17.961 -6.027 -0.178 1.00 0.00 C ATOM 35 CG GLU A 3 -18.777 -5.616 -1.404 1.00 0.00 C ATOM 36 CD GLU A 3 -20.161 -6.263 -1.337 1.00 0.00 C ATOM 37 OE1 GLU A 3 -20.284 -7.398 -1.768 1.00 0.00 O ATOM 38 OE2 GLU A 3 -21.075 -5.613 -0.856 1.00 0.00 O ATOM 0 H GLU A 3 -15.442 -6.415 1.314 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.256 -5.898 -1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.118 -7.084 0.039 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.294 -5.469 0.697 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.873 -4.531 -1.443 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.264 -5.924 -2.315 1.00 0.00 H new ATOM 45 N CYS A 4 -15.107 -4.116 0.728 1.00 0.00 N ATOM 46 CA CYS A 4 -14.740 -2.729 1.139 1.00 0.00 C ATOM 47 C CYS A 4 -13.248 -2.503 0.871 1.00 0.00 C ATOM 48 O CYS A 4 -12.403 -2.846 1.674 1.00 0.00 O ATOM 49 CB CYS A 4 -15.023 -2.548 2.633 1.00 0.00 C ATOM 50 SG CYS A 4 -16.814 -2.508 2.932 1.00 0.00 S ATOM 0 H CYS A 4 -14.498 -4.850 1.088 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.328 -2.010 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -14.571 -3.363 3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -14.567 -1.624 2.988 1.00 0.00 H new ATOM 55 N ASP A 5 -12.921 -1.924 -0.253 1.00 0.00 N ATOM 56 CA ASP A 5 -11.489 -1.671 -0.580 1.00 0.00 C ATOM 57 C ASP A 5 -11.140 -0.226 -0.226 1.00 0.00 C ATOM 58 O ASP A 5 -10.148 0.313 -0.676 1.00 0.00 O ATOM 59 CB ASP A 5 -11.264 -1.889 -2.080 1.00 0.00 C ATOM 60 CG ASP A 5 -9.970 -2.677 -2.294 1.00 0.00 C ATOM 61 OD1 ASP A 5 -9.526 -3.316 -1.355 1.00 0.00 O ATOM 62 OD2 ASP A 5 -9.445 -2.626 -3.395 1.00 0.00 O ATOM 0 H ASP A 5 -13.587 -1.614 -0.961 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.858 -2.354 -0.011 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.107 -2.430 -2.510 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.207 -0.929 -2.593 1.00 0.00 H new ATOM 67 N CYS A 6 -11.955 0.409 0.568 1.00 0.00 N ATOM 68 CA CYS A 6 -11.679 1.823 0.939 1.00 0.00 C ATOM 69 C CYS A 6 -12.472 2.178 2.201 1.00 0.00 C ATOM 70 O CYS A 6 -13.684 2.107 2.225 1.00 0.00 O ATOM 71 CB CYS A 6 -12.101 2.718 -0.232 1.00 0.00 C ATOM 72 SG CYS A 6 -12.326 4.430 0.311 1.00 0.00 S ATOM 0 H CYS A 6 -12.800 0.010 0.976 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.619 1.969 1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.345 2.678 -1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.029 2.344 -0.664 1.00 0.00 H new ATOM 77 N SER A 7 -11.793 2.556 3.251 1.00 0.00 N ATOM 78 CA SER A 7 -12.505 2.911 4.510 1.00 0.00 C ATOM 79 C SER A 7 -12.821 4.408 4.520 1.00 0.00 C ATOM 80 O SER A 7 -13.446 4.912 5.432 1.00 0.00 O ATOM 81 CB SER A 7 -11.617 2.572 5.710 1.00 0.00 C ATOM 82 OG SER A 7 -12.390 1.894 6.690 1.00 0.00 O ATOM 0 H SER A 7 -10.777 2.634 3.290 1.00 0.00 H new ATOM 0 HA SER A 7 -13.435 2.345 4.570 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.781 1.948 5.394 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.192 3.483 6.132 1.00 0.00 H new ATOM 0 HG SER A 7 -11.824 1.674 7.459 1.00 0.00 H new ATOM 88 N SER A 8 -12.396 5.124 3.515 1.00 0.00 N ATOM 89 CA SER A 8 -12.677 6.586 3.474 1.00 0.00 C ATOM 90 C SER A 8 -14.000 6.831 2.737 1.00 0.00 C ATOM 91 O SER A 8 -14.107 6.546 1.560 1.00 0.00 O ATOM 92 CB SER A 8 -11.544 7.300 2.734 1.00 0.00 C ATOM 93 OG SER A 8 -11.120 6.502 1.637 1.00 0.00 O ATOM 0 H SER A 8 -11.867 4.760 2.722 1.00 0.00 H new ATOM 0 HA SER A 8 -12.750 6.972 4.491 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.883 8.274 2.380 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.709 7.480 3.411 1.00 0.00 H new ATOM 0 HG SER A 8 -11.904 6.142 1.172 1.00 0.00 H new ATOM 99 N PRO A 9 -14.972 7.353 3.448 1.00 0.00 N ATOM 100 CA PRO A 9 -16.299 7.646 2.878 1.00 0.00 C ATOM 101 C PRO A 9 -16.244 8.931 2.049 1.00 0.00 C ATOM 102 O PRO A 9 -16.822 9.020 0.983 1.00 0.00 O ATOM 103 CB PRO A 9 -17.190 7.826 4.111 1.00 0.00 C ATOM 104 CG PRO A 9 -16.246 8.186 5.282 1.00 0.00 C ATOM 105 CD PRO A 9 -14.840 7.702 4.878 1.00 0.00 C ATOM 0 HA PRO A 9 -16.664 6.866 2.210 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.925 8.615 3.948 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.745 6.913 4.326 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.248 9.260 5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.571 7.705 6.204 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.092 8.480 5.030 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.530 6.841 5.471 1.00 0.00 H new ATOM 113 N GLU A 10 -15.545 9.924 2.525 1.00 0.00 N ATOM 114 CA GLU A 10 -15.444 11.197 1.760 1.00 0.00 C ATOM 115 C GLU A 10 -14.600 10.961 0.506 1.00 0.00 C ATOM 116 O GLU A 10 -14.585 11.763 -0.407 1.00 0.00 O ATOM 117 CB GLU A 10 -14.778 12.264 2.633 1.00 0.00 C ATOM 118 CG GLU A 10 -15.734 13.446 2.810 1.00 0.00 C ATOM 119 CD GLU A 10 -15.480 14.477 1.708 1.00 0.00 C ATOM 120 OE1 GLU A 10 -15.117 14.072 0.617 1.00 0.00 O ATOM 121 OE2 GLU A 10 -15.654 15.654 1.975 1.00 0.00 O ATOM 0 H GLU A 10 -15.040 9.908 3.411 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.440 11.536 1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.518 11.844 3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.849 12.599 2.172 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.767 13.101 2.769 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.589 13.902 3.790 1.00 0.00 H new ATOM 128 N ASN A 11 -13.900 9.860 0.456 1.00 0.00 N ATOM 129 CA ASN A 11 -13.058 9.562 -0.736 1.00 0.00 C ATOM 130 C ASN A 11 -13.965 9.165 -1.910 1.00 0.00 C ATOM 131 O ASN A 11 -14.723 8.222 -1.804 1.00 0.00 O ATOM 132 CB ASN A 11 -12.114 8.403 -0.409 1.00 0.00 C ATOM 133 CG ASN A 11 -11.177 8.156 -1.591 1.00 0.00 C ATOM 134 OD1 ASN A 11 -10.848 9.070 -2.321 1.00 0.00 O ATOM 135 ND2 ASN A 11 -10.731 6.950 -1.814 1.00 0.00 N ATOM 0 H ASN A 11 -13.875 9.153 1.191 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.476 10.443 -1.006 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.535 8.634 0.485 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.689 7.502 -0.193 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.106 6.775 -2.601 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.007 6.183 -1.201 1.00 0.00 H new ATOM 142 N PRO A 12 -13.867 9.897 -2.992 1.00 0.00 N ATOM 143 CA PRO A 12 -14.679 9.639 -4.196 1.00 0.00 C ATOM 144 C PRO A 12 -14.112 8.459 -4.995 1.00 0.00 C ATOM 145 O PRO A 12 -14.783 7.886 -5.829 1.00 0.00 O ATOM 146 CB PRO A 12 -14.563 10.942 -4.993 1.00 0.00 C ATOM 147 CG PRO A 12 -13.271 11.639 -4.504 1.00 0.00 C ATOM 148 CD PRO A 12 -12.947 11.045 -3.121 1.00 0.00 C ATOM 0 HA PRO A 12 -15.710 9.374 -3.963 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.514 10.740 -6.063 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.433 11.577 -4.828 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.451 11.468 -5.201 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.414 12.718 -4.439 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.906 10.729 -3.058 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.108 11.775 -2.327 1.00 0.00 H new ATOM 156 N CYS A 13 -12.883 8.095 -4.752 1.00 0.00 N ATOM 157 CA CYS A 13 -12.284 6.959 -5.506 1.00 0.00 C ATOM 158 C CYS A 13 -12.982 5.653 -5.129 1.00 0.00 C ATOM 159 O CYS A 13 -12.905 4.672 -5.842 1.00 0.00 O ATOM 160 CB CYS A 13 -10.799 6.839 -5.165 1.00 0.00 C ATOM 161 SG CYS A 13 -9.928 6.105 -6.568 1.00 0.00 S ATOM 0 H CYS A 13 -12.269 8.534 -4.066 1.00 0.00 H new ATOM 0 HA CYS A 13 -12.407 7.145 -6.573 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.385 7.821 -4.937 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.666 6.223 -4.276 1.00 0.00 H new ATOM 166 N CYS A 14 -13.649 5.620 -4.010 1.00 0.00 N ATOM 167 CA CYS A 14 -14.326 4.361 -3.601 1.00 0.00 C ATOM 168 C CYS A 14 -15.818 4.604 -3.382 1.00 0.00 C ATOM 169 O CYS A 14 -16.227 5.629 -2.873 1.00 0.00 O ATOM 170 CB CYS A 14 -13.703 3.850 -2.303 1.00 0.00 C ATOM 171 SG CYS A 14 -13.438 5.237 -1.167 1.00 0.00 S ATOM 0 H CYS A 14 -13.754 6.404 -3.366 1.00 0.00 H new ATOM 0 HA CYS A 14 -14.201 3.621 -4.392 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.356 3.109 -1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -12.756 3.353 -2.513 1.00 0.00 H new ATOM 176 N ASP A 15 -16.631 3.655 -3.752 1.00 0.00 N ATOM 177 CA ASP A 15 -18.096 3.801 -3.557 1.00 0.00 C ATOM 178 C ASP A 15 -18.422 3.524 -2.093 1.00 0.00 C ATOM 179 O ASP A 15 -17.901 2.598 -1.506 1.00 0.00 O ATOM 180 CB ASP A 15 -18.828 2.786 -4.436 1.00 0.00 C ATOM 181 CG ASP A 15 -20.267 3.249 -4.670 1.00 0.00 C ATOM 182 OD1 ASP A 15 -20.812 3.894 -3.789 1.00 0.00 O ATOM 183 OD2 ASP A 15 -20.799 2.951 -5.726 1.00 0.00 O ATOM 0 H ASP A 15 -16.339 2.778 -4.184 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.410 4.809 -3.828 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.311 2.677 -5.390 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.824 1.807 -3.958 1.00 0.00 H new ATOM 188 N ALA A 16 -19.272 4.313 -1.498 1.00 0.00 N ATOM 189 CA ALA A 16 -19.621 4.086 -0.068 1.00 0.00 C ATOM 190 C ALA A 16 -20.493 2.835 0.055 1.00 0.00 C ATOM 191 O ALA A 16 -20.296 2.011 0.927 1.00 0.00 O ATOM 192 CB ALA A 16 -20.389 5.296 0.467 1.00 0.00 C ATOM 0 H ALA A 16 -19.740 5.105 -1.939 1.00 0.00 H new ATOM 0 HA ALA A 16 -18.707 3.949 0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -20.645 5.131 1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -19.768 6.188 0.382 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.302 5.433 -0.113 1.00 0.00 H new ATOM 198 N ALA A 17 -21.458 2.688 -0.811 1.00 0.00 N ATOM 199 CA ALA A 17 -22.345 1.493 -0.743 1.00 0.00 C ATOM 200 C ALA A 17 -21.506 0.220 -0.882 1.00 0.00 C ATOM 201 O ALA A 17 -21.710 -0.748 -0.178 1.00 0.00 O ATOM 202 CB ALA A 17 -23.369 1.554 -1.878 1.00 0.00 C ATOM 0 H ALA A 17 -21.670 3.344 -1.563 1.00 0.00 H new ATOM 0 HA ALA A 17 -22.863 1.482 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.019 0.680 -1.829 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -23.969 2.458 -1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.850 1.567 -2.836 1.00 0.00 H new ATOM 208 N THR A 18 -20.566 0.213 -1.787 1.00 0.00 N ATOM 209 CA THR A 18 -19.720 -0.998 -1.971 1.00 0.00 C ATOM 210 C THR A 18 -18.320 -0.744 -1.407 1.00 0.00 C ATOM 211 O THR A 18 -17.418 -1.525 -1.610 1.00 0.00 O ATOM 212 CB THR A 18 -19.614 -1.325 -3.462 1.00 0.00 C ATOM 213 OG1 THR A 18 -18.938 -0.268 -4.128 1.00 0.00 O ATOM 214 CG2 THR A 18 -21.016 -1.490 -4.049 1.00 0.00 C ATOM 0 H THR A 18 -20.348 0.994 -2.406 1.00 0.00 H new ATOM 0 HA THR A 18 -20.175 -1.836 -1.443 1.00 0.00 H new ATOM 0 HB THR A 18 -19.057 -2.252 -3.595 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.867 -0.476 -5.083 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.941 -1.723 -5.111 1.00 0.00 H new ATOM 0 HG22 THR A 18 -21.532 -2.301 -3.535 1.00 0.00 H new ATOM 0 HG23 THR A 18 -21.576 -0.564 -3.920 1.00 0.00 H new ATOM 222 N CYS A 19 -18.142 0.347 -0.704 1.00 0.00 N ATOM 223 CA CYS A 19 -16.801 0.679 -0.115 1.00 0.00 C ATOM 224 C CYS A 19 -15.686 0.180 -1.029 1.00 0.00 C ATOM 225 O CYS A 19 -14.654 -0.268 -0.571 1.00 0.00 O ATOM 226 CB CYS A 19 -16.633 0.022 1.262 1.00 0.00 C ATOM 227 SG CYS A 19 -17.606 -1.503 1.364 1.00 0.00 S ATOM 0 H CYS A 19 -18.874 1.030 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 19 -16.743 1.762 -0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -15.581 -0.199 1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.949 0.714 2.042 1.00 0.00 H new ATOM 232 N LYS A 20 -15.877 0.246 -2.313 1.00 0.00 N ATOM 233 CA LYS A 20 -14.813 -0.237 -3.235 1.00 0.00 C ATOM 234 C LYS A 20 -14.609 0.773 -4.363 1.00 0.00 C ATOM 235 O LYS A 20 -15.329 1.743 -4.480 1.00 0.00 O ATOM 236 CB LYS A 20 -15.218 -1.589 -3.826 1.00 0.00 C ATOM 237 CG LYS A 20 -15.369 -2.620 -2.705 1.00 0.00 C ATOM 238 CD LYS A 20 -14.365 -3.753 -2.918 1.00 0.00 C ATOM 239 CE LYS A 20 -14.973 -4.801 -3.849 1.00 0.00 C ATOM 240 NZ LYS A 20 -14.894 -4.318 -5.256 1.00 0.00 N ATOM 0 H LYS A 20 -16.716 0.610 -2.764 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.882 -0.349 -2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.157 -1.491 -4.372 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.467 -1.923 -4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.201 -2.148 -1.737 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.384 -3.016 -2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.443 -3.361 -3.347 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.104 -4.207 -1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.441 -5.747 -3.747 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.011 -4.988 -3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.964 -5.127 -5.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.676 -3.657 -5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.987 -3.832 -5.406 1.00 0.00 H new ATOM 254 N LEU A 21 -13.628 0.553 -5.192 1.00 0.00 N ATOM 255 CA LEU A 21 -13.367 1.503 -6.309 1.00 0.00 C ATOM 256 C LEU A 21 -14.581 1.563 -7.238 1.00 0.00 C ATOM 257 O LEU A 21 -14.955 0.584 -7.854 1.00 0.00 O ATOM 258 CB LEU A 21 -12.143 1.032 -7.095 1.00 0.00 C ATOM 259 CG LEU A 21 -10.879 1.332 -6.291 1.00 0.00 C ATOM 260 CD1 LEU A 21 -10.137 0.027 -5.994 1.00 0.00 C ATOM 261 CD2 LEU A 21 -9.974 2.261 -7.100 1.00 0.00 C ATOM 0 H LEU A 21 -12.994 -0.245 -5.144 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.183 2.497 -5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -12.215 -0.037 -7.296 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.101 1.535 -8.061 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.151 1.813 -5.352 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.236 0.243 -5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.783 -0.636 -5.418 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.863 -0.457 -6.931 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.071 2.477 -6.529 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.703 1.778 -8.039 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.502 3.191 -7.310 1.00 0.00 H new ATOM 273 N ARG A 22 -15.196 2.710 -7.348 1.00 0.00 N ATOM 274 CA ARG A 22 -16.382 2.840 -8.239 1.00 0.00 C ATOM 275 C ARG A 22 -15.924 2.856 -9.702 1.00 0.00 C ATOM 276 O ARG A 22 -16.414 2.089 -10.508 1.00 0.00 O ATOM 277 CB ARG A 22 -17.123 4.141 -7.920 1.00 0.00 C ATOM 278 CG ARG A 22 -18.602 3.839 -7.669 1.00 0.00 C ATOM 279 CD ARG A 22 -19.432 4.329 -8.858 1.00 0.00 C ATOM 280 NE ARG A 22 -20.880 4.276 -8.511 1.00 0.00 N ATOM 281 CZ ARG A 22 -21.770 4.120 -9.452 1.00 0.00 C ATOM 282 NH1 ARG A 22 -21.691 3.097 -10.258 1.00 0.00 N ATOM 283 NH2 ARG A 22 -22.735 4.988 -9.589 1.00 0.00 N ATOM 0 H ARG A 22 -14.927 3.563 -6.858 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.051 1.994 -8.078 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.684 4.616 -7.043 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.020 4.843 -8.748 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -18.747 2.768 -7.528 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -18.934 4.329 -6.754 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -19.147 5.348 -9.118 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -19.234 3.710 -9.733 1.00 0.00 H new ATOM 0 HE ARG A 22 -21.175 4.362 -7.538 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.934 2.421 -10.152 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -22.386 2.973 -10.994 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -22.794 5.789 -8.960 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -23.431 4.865 -10.325 1.00 0.00 H new ATOM 297 N PRO A 23 -14.997 3.734 -10.004 1.00 0.00 N ATOM 298 CA PRO A 23 -14.454 3.875 -11.366 1.00 0.00 C ATOM 299 C PRO A 23 -13.435 2.767 -11.652 1.00 0.00 C ATOM 300 O PRO A 23 -13.432 1.733 -11.015 1.00 0.00 O ATOM 301 CB PRO A 23 -13.776 5.248 -11.342 1.00 0.00 C ATOM 302 CG PRO A 23 -13.474 5.560 -9.856 1.00 0.00 C ATOM 303 CD PRO A 23 -14.406 4.665 -9.019 1.00 0.00 C ATOM 0 HA PRO A 23 -15.215 3.795 -12.142 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.859 5.239 -11.931 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -14.425 6.009 -11.775 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.429 5.356 -9.622 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -13.650 6.613 -9.638 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -13.855 4.130 -8.246 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -15.174 5.251 -8.515 1.00 0.00 H new ATOM 311 N GLY A 24 -12.569 2.975 -12.608 1.00 0.00 N ATOM 312 CA GLY A 24 -11.553 1.934 -12.933 1.00 0.00 C ATOM 313 C GLY A 24 -10.238 2.267 -12.223 1.00 0.00 C ATOM 314 O GLY A 24 -9.167 2.107 -12.773 1.00 0.00 O ATOM 0 H GLY A 24 -12.522 3.820 -13.177 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.909 0.952 -12.620 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.396 1.888 -14.011 1.00 0.00 H new ATOM 318 N ALA A 25 -10.312 2.731 -11.006 1.00 0.00 N ATOM 319 CA ALA A 25 -9.070 3.077 -10.261 1.00 0.00 C ATOM 320 C ALA A 25 -8.520 1.827 -9.565 1.00 0.00 C ATOM 321 O ALA A 25 -9.259 0.935 -9.200 1.00 0.00 O ATOM 322 CB ALA A 25 -9.395 4.147 -9.218 1.00 0.00 C ATOM 0 H ALA A 25 -11.181 2.886 -10.495 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.320 3.457 -10.955 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.490 4.406 -8.668 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.783 5.035 -9.717 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.144 3.764 -8.525 1.00 0.00 H new ATOM 328 N GLN A 26 -7.226 1.752 -9.383 1.00 0.00 N ATOM 329 CA GLN A 26 -6.633 0.559 -8.717 1.00 0.00 C ATOM 330 C GLN A 26 -6.962 0.582 -7.222 1.00 0.00 C ATOM 331 O GLN A 26 -7.555 -0.337 -6.693 1.00 0.00 O ATOM 332 CB GLN A 26 -5.115 0.582 -8.910 1.00 0.00 C ATOM 333 CG GLN A 26 -4.793 0.753 -10.395 1.00 0.00 C ATOM 334 CD GLN A 26 -5.327 -0.451 -11.174 1.00 0.00 C ATOM 335 OE1 GLN A 26 -6.517 -0.571 -11.388 1.00 0.00 O ATOM 336 NE2 GLN A 26 -4.492 -1.354 -11.609 1.00 0.00 N ATOM 0 H GLN A 26 -6.557 2.467 -9.668 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.047 -0.348 -9.157 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.677 1.398 -8.336 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.676 -0.343 -8.536 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.242 1.672 -10.772 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.716 0.843 -10.537 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.493 -1.253 -11.429 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.838 -2.161 -12.129 1.00 0.00 H new ATOM 345 N CYS A 27 -6.579 1.623 -6.533 1.00 0.00 N ATOM 346 CA CYS A 27 -6.869 1.699 -5.071 1.00 0.00 C ATOM 347 C CYS A 27 -7.614 3.006 -4.771 1.00 0.00 C ATOM 348 O CYS A 27 -7.267 4.060 -5.263 1.00 0.00 O ATOM 349 CB CYS A 27 -5.542 1.643 -4.290 1.00 0.00 C ATOM 350 SG CYS A 27 -5.718 2.418 -2.658 1.00 0.00 S ATOM 0 H CYS A 27 -6.078 2.424 -6.918 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.494 0.860 -4.767 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.228 0.606 -4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.761 2.151 -4.856 1.00 0.00 H new ATOM 355 N GLY A 28 -8.635 2.939 -3.957 1.00 0.00 N ATOM 356 CA GLY A 28 -9.400 4.166 -3.614 1.00 0.00 C ATOM 357 C GLY A 28 -8.599 4.996 -2.609 1.00 0.00 C ATOM 358 O GLY A 28 -8.487 6.200 -2.730 1.00 0.00 O ATOM 0 H GLY A 28 -8.970 2.083 -3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -9.594 4.751 -4.513 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.369 3.899 -3.192 1.00 0.00 H new ATOM 362 N GLU A 29 -8.040 4.359 -1.614 1.00 0.00 N ATOM 363 CA GLU A 29 -7.247 5.110 -0.599 1.00 0.00 C ATOM 364 C GLU A 29 -6.096 4.235 -0.094 1.00 0.00 C ATOM 365 O GLU A 29 -6.232 3.037 0.063 1.00 0.00 O ATOM 366 CB GLU A 29 -8.152 5.488 0.574 1.00 0.00 C ATOM 367 CG GLU A 29 -7.365 6.335 1.575 1.00 0.00 C ATOM 368 CD GLU A 29 -8.255 6.670 2.772 1.00 0.00 C ATOM 369 OE1 GLU A 29 -8.768 5.745 3.382 1.00 0.00 O ATOM 370 OE2 GLU A 29 -8.411 7.847 3.060 1.00 0.00 O ATOM 0 H GLU A 29 -8.099 3.352 -1.461 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.841 6.014 -1.053 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.018 6.043 0.214 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.529 4.588 1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.479 5.794 1.907 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.019 7.252 1.098 1.00 0.00 H new ATOM 377 N GLY A 30 -4.961 4.828 0.166 1.00 0.00 N ATOM 378 CA GLY A 30 -3.798 4.040 0.665 1.00 0.00 C ATOM 379 C GLY A 30 -2.510 4.837 0.432 1.00 0.00 C ATOM 380 O GLY A 30 -2.536 5.933 -0.093 1.00 0.00 O ATOM 0 H GLY A 30 -4.790 5.827 0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.919 3.824 1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.745 3.082 0.149 1.00 0.00 H new ATOM 384 N LEU A 31 -1.387 4.301 0.822 1.00 0.00 N ATOM 385 CA LEU A 31 -0.104 5.035 0.627 1.00 0.00 C ATOM 386 C LEU A 31 0.431 4.785 -0.786 1.00 0.00 C ATOM 387 O LEU A 31 0.983 5.665 -1.415 1.00 0.00 O ATOM 388 CB LEU A 31 0.924 4.543 1.648 1.00 0.00 C ATOM 389 CG LEU A 31 1.045 5.559 2.787 1.00 0.00 C ATOM 390 CD1 LEU A 31 -0.326 5.777 3.428 1.00 0.00 C ATOM 391 CD2 LEU A 31 2.019 5.023 3.839 1.00 0.00 C ATOM 0 H LEU A 31 -1.301 3.387 1.267 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.279 6.102 0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.623 3.573 2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.892 4.405 1.166 1.00 0.00 H new ATOM 0 HG LEU A 31 1.414 6.506 2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.238 6.500 4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.022 6.154 2.679 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.697 4.832 3.824 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.109 5.743 4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.646 4.077 4.231 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.997 4.867 3.383 1.00 0.00 H new ATOM 403 N CYS A 32 0.280 3.589 -1.287 1.00 0.00 N ATOM 404 CA CYS A 32 0.790 3.286 -2.657 1.00 0.00 C ATOM 405 C CYS A 32 -0.255 3.689 -3.696 1.00 0.00 C ATOM 406 O CYS A 32 -0.030 3.585 -4.886 1.00 0.00 O ATOM 407 CB CYS A 32 1.071 1.786 -2.785 1.00 0.00 C ATOM 408 SG CYS A 32 1.639 1.129 -1.198 1.00 0.00 S ATOM 0 H CYS A 32 -0.173 2.810 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 32 1.710 3.846 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.169 1.264 -3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.826 1.613 -3.552 1.00 0.00 H new ATOM 413 N CYS A 33 -1.396 4.144 -3.261 1.00 0.00 N ATOM 414 CA CYS A 33 -2.451 4.544 -4.232 1.00 0.00 C ATOM 415 C CYS A 33 -2.112 5.914 -4.822 1.00 0.00 C ATOM 416 O CYS A 33 -2.591 6.933 -4.367 1.00 0.00 O ATOM 417 CB CYS A 33 -3.801 4.612 -3.516 1.00 0.00 C ATOM 418 SG CYS A 33 -3.914 3.262 -2.317 1.00 0.00 S ATOM 0 H CYS A 33 -1.643 4.256 -2.278 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.503 3.810 -5.036 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.909 5.572 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.613 4.539 -4.240 1.00 0.00 H new ATOM 423 N GLU A 34 -1.299 5.943 -5.842 1.00 0.00 N ATOM 424 CA GLU A 34 -0.940 7.240 -6.474 1.00 0.00 C ATOM 425 C GLU A 34 -1.942 7.518 -7.590 1.00 0.00 C ATOM 426 O GLU A 34 -2.031 6.783 -8.553 1.00 0.00 O ATOM 427 CB GLU A 34 0.472 7.155 -7.057 1.00 0.00 C ATOM 428 CG GLU A 34 1.199 8.482 -6.834 1.00 0.00 C ATOM 429 CD GLU A 34 1.990 8.421 -5.526 1.00 0.00 C ATOM 430 OE1 GLU A 34 1.744 7.510 -4.751 1.00 0.00 O ATOM 431 OE2 GLU A 34 2.826 9.285 -5.321 1.00 0.00 O ATOM 0 H GLU A 34 -0.868 5.121 -6.265 1.00 0.00 H new ATOM 0 HA GLU A 34 -0.966 8.041 -5.735 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.023 6.342 -6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.424 6.930 -8.122 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.871 8.685 -7.668 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.480 9.300 -6.798 1.00 0.00 H new ATOM 438 N GLN A 35 -2.714 8.558 -7.461 1.00 0.00 N ATOM 439 CA GLN A 35 -3.725 8.851 -8.508 1.00 0.00 C ATOM 440 C GLN A 35 -4.720 7.692 -8.553 1.00 0.00 C ATOM 441 O GLN A 35 -5.187 7.294 -9.601 1.00 0.00 O ATOM 442 CB GLN A 35 -3.038 8.998 -9.867 1.00 0.00 C ATOM 443 CG GLN A 35 -3.566 10.250 -10.571 1.00 0.00 C ATOM 444 CD GLN A 35 -3.964 9.902 -12.006 1.00 0.00 C ATOM 445 OE1 GLN A 35 -3.417 8.993 -12.597 1.00 0.00 O ATOM 446 NE2 GLN A 35 -4.901 10.593 -12.594 1.00 0.00 N ATOM 0 H GLN A 35 -2.689 9.214 -6.680 1.00 0.00 H new ATOM 0 HA GLN A 35 -4.244 9.782 -8.278 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.958 9.070 -9.735 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -3.227 8.116 -10.479 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -4.425 10.648 -10.031 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.802 11.028 -10.573 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.360 11.356 -12.097 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.175 10.370 -13.551 1.00 0.00 H new ATOM 455 N CYS A 36 -5.035 7.145 -7.409 1.00 0.00 N ATOM 456 CA CYS A 36 -5.989 6.002 -7.350 1.00 0.00 C ATOM 457 C CYS A 36 -5.392 4.791 -8.067 1.00 0.00 C ATOM 458 O CYS A 36 -6.084 3.848 -8.396 1.00 0.00 O ATOM 459 CB CYS A 36 -7.310 6.381 -8.017 1.00 0.00 C ATOM 460 SG CYS A 36 -8.333 7.309 -6.854 1.00 0.00 S ATOM 0 H CYS A 36 -4.668 7.445 -6.506 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.173 5.755 -6.304 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.120 6.980 -8.908 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.835 5.483 -8.342 1.00 0.00 H new ATOM 465 N LYS A 37 -4.110 4.804 -8.307 1.00 0.00 N ATOM 466 CA LYS A 37 -3.470 3.651 -8.995 1.00 0.00 C ATOM 467 C LYS A 37 -2.497 2.975 -8.030 1.00 0.00 C ATOM 468 O LYS A 37 -2.070 3.561 -7.056 1.00 0.00 O ATOM 469 CB LYS A 37 -2.708 4.144 -10.228 1.00 0.00 C ATOM 470 CG LYS A 37 -3.666 4.246 -11.415 1.00 0.00 C ATOM 471 CD LYS A 37 -3.379 3.115 -12.403 1.00 0.00 C ATOM 472 CE LYS A 37 -3.227 3.691 -13.811 1.00 0.00 C ATOM 473 NZ LYS A 37 -1.789 3.674 -14.201 1.00 0.00 N ATOM 0 H LYS A 37 -3.479 5.565 -8.056 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.235 2.940 -9.308 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.259 5.116 -10.026 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.893 3.459 -10.463 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.698 4.187 -11.069 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.550 5.211 -11.908 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.469 2.588 -12.114 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.189 2.386 -12.383 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.814 3.107 -14.520 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.611 4.710 -13.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.684 4.066 -15.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.241 4.249 -13.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.437 2.695 -14.187 1.00 0.00 H new ATOM 487 N PHE A 38 -2.141 1.749 -8.289 1.00 0.00 N ATOM 488 CA PHE A 38 -1.196 1.047 -7.379 1.00 0.00 C ATOM 489 C PHE A 38 0.226 1.531 -7.653 1.00 0.00 C ATOM 490 O PHE A 38 0.779 1.286 -8.707 1.00 0.00 O ATOM 491 CB PHE A 38 -1.256 -0.459 -7.637 1.00 0.00 C ATOM 492 CG PHE A 38 -2.283 -1.096 -6.732 1.00 0.00 C ATOM 493 CD1 PHE A 38 -3.523 -0.480 -6.536 1.00 0.00 C ATOM 494 CD2 PHE A 38 -1.994 -2.309 -6.095 1.00 0.00 C ATOM 495 CE1 PHE A 38 -4.475 -1.076 -5.702 1.00 0.00 C ATOM 496 CE2 PHE A 38 -2.946 -2.904 -5.259 1.00 0.00 C ATOM 497 CZ PHE A 38 -4.188 -2.288 -5.063 1.00 0.00 C ATOM 0 H PHE A 38 -2.462 1.204 -9.089 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.473 1.258 -6.346 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.511 -0.648 -8.680 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.277 -0.906 -7.462 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.746 0.455 -7.028 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.037 -2.785 -6.249 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.433 -0.600 -5.551 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.723 -3.838 -4.765 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.924 -2.747 -4.420 1.00 0.00 H new ATOM 507 N SER A 39 0.835 2.199 -6.714 1.00 0.00 N ATOM 508 CA SER A 39 2.228 2.665 -6.946 1.00 0.00 C ATOM 509 C SER A 39 3.093 1.436 -7.214 1.00 0.00 C ATOM 510 O SER A 39 2.682 0.322 -6.966 1.00 0.00 O ATOM 511 CB SER A 39 2.742 3.400 -5.706 1.00 0.00 C ATOM 512 OG SER A 39 2.393 4.774 -5.796 1.00 0.00 O ATOM 0 H SER A 39 0.434 2.440 -5.807 1.00 0.00 H new ATOM 0 HA SER A 39 2.265 3.349 -7.794 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.312 2.962 -4.805 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.824 3.292 -5.628 1.00 0.00 H new ATOM 0 HG SER A 39 2.719 5.247 -5.002 1.00 0.00 H new ATOM 518 N ARG A 40 4.277 1.617 -7.726 1.00 0.00 N ATOM 519 CA ARG A 40 5.141 0.436 -8.009 1.00 0.00 C ATOM 520 C ARG A 40 5.814 -0.025 -6.715 1.00 0.00 C ATOM 521 O ARG A 40 5.829 0.682 -5.727 1.00 0.00 O ATOM 522 CB ARG A 40 6.211 0.819 -9.035 1.00 0.00 C ATOM 523 CG ARG A 40 6.081 -0.074 -10.270 1.00 0.00 C ATOM 524 CD ARG A 40 7.181 -1.137 -10.253 1.00 0.00 C ATOM 525 NE ARG A 40 6.682 -2.382 -10.901 1.00 0.00 N ATOM 526 CZ ARG A 40 7.486 -3.395 -11.075 1.00 0.00 C ATOM 527 NH1 ARG A 40 8.682 -3.203 -11.559 1.00 0.00 N ATOM 528 NH2 ARG A 40 7.093 -4.600 -10.765 1.00 0.00 N ATOM 0 H ARG A 40 4.683 2.523 -7.960 1.00 0.00 H new ATOM 0 HA ARG A 40 4.530 -0.374 -8.408 1.00 0.00 H new ATOM 0 HB2 ARG A 40 6.100 1.866 -9.318 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.204 0.710 -8.598 1.00 0.00 H new ATOM 0 HG2 ARG A 40 5.101 -0.551 -10.285 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.157 0.528 -11.176 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.063 -0.770 -10.778 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.484 -1.345 -9.227 1.00 0.00 H new ATOM 0 HE ARG A 40 5.711 -2.443 -11.209 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.989 -2.261 -11.801 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.310 -3.995 -11.695 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.158 -4.750 -10.387 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.721 -5.392 -10.901 1.00 0.00 H new ATOM 542 N ALA A 41 6.375 -1.204 -6.710 1.00 0.00 N ATOM 543 CA ALA A 41 7.049 -1.701 -5.477 1.00 0.00 C ATOM 544 C ALA A 41 8.320 -0.894 -5.255 1.00 0.00 C ATOM 545 O ALA A 41 8.779 -0.189 -6.131 1.00 0.00 O ATOM 546 CB ALA A 41 7.396 -3.182 -5.639 1.00 0.00 C ATOM 0 H ALA A 41 6.396 -1.843 -7.505 1.00 0.00 H new ATOM 0 HA ALA A 41 6.385 -1.587 -4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.889 -3.541 -4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.483 -3.753 -5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.064 -3.308 -6.491 1.00 0.00 H new ATOM 552 N GLY A 42 8.882 -0.962 -4.084 1.00 0.00 N ATOM 553 CA GLY A 42 10.101 -0.163 -3.822 1.00 0.00 C ATOM 554 C GLY A 42 9.682 1.306 -3.774 1.00 0.00 C ATOM 555 O GLY A 42 10.484 2.201 -3.947 1.00 0.00 O ATOM 0 H GLY A 42 8.552 -1.532 -3.305 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.561 -0.462 -2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.842 -0.326 -4.605 1.00 0.00 H new ATOM 559 N LYS A 43 8.413 1.553 -3.556 1.00 0.00 N ATOM 560 CA LYS A 43 7.927 2.964 -3.515 1.00 0.00 C ATOM 561 C LYS A 43 8.027 3.492 -2.083 1.00 0.00 C ATOM 562 O LYS A 43 7.490 2.917 -1.159 1.00 0.00 O ATOM 563 CB LYS A 43 6.469 3.014 -4.030 1.00 0.00 C ATOM 564 CG LYS A 43 5.558 3.820 -3.083 1.00 0.00 C ATOM 565 CD LYS A 43 5.902 5.308 -3.189 1.00 0.00 C ATOM 566 CE LYS A 43 4.864 6.126 -2.416 1.00 0.00 C ATOM 567 NZ LYS A 43 5.345 7.530 -2.268 1.00 0.00 N ATOM 0 H LYS A 43 7.698 0.842 -3.406 1.00 0.00 H new ATOM 0 HA LYS A 43 8.541 3.596 -4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.449 3.462 -5.023 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.083 1.999 -4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.512 3.658 -3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.689 3.478 -2.056 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.899 5.492 -2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.918 5.615 -4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.909 6.111 -2.942 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.694 5.683 -1.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.554 8.139 -1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.093 7.566 -1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.724 7.865 -3.177 1.00 0.00 H new ATOM 581 N ILE A 44 8.701 4.590 -1.896 1.00 0.00 N ATOM 582 CA ILE A 44 8.823 5.156 -0.529 1.00 0.00 C ATOM 583 C ILE A 44 7.427 5.526 -0.016 1.00 0.00 C ATOM 584 O ILE A 44 6.867 6.539 -0.385 1.00 0.00 O ATOM 585 CB ILE A 44 9.745 6.391 -0.573 1.00 0.00 C ATOM 586 CG1 ILE A 44 11.108 6.004 -0.006 1.00 0.00 C ATOM 587 CG2 ILE A 44 9.169 7.539 0.265 1.00 0.00 C ATOM 588 CD1 ILE A 44 10.931 5.548 1.443 1.00 0.00 C ATOM 0 H ILE A 44 9.172 5.119 -2.630 1.00 0.00 H new ATOM 0 HA ILE A 44 9.260 4.425 0.151 1.00 0.00 H new ATOM 0 HB ILE A 44 9.833 6.725 -1.607 1.00 0.00 H new ATOM 0 HG12 ILE A 44 11.551 5.205 -0.601 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.791 6.852 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.839 8.397 0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.191 7.820 -0.126 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.067 7.217 1.301 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.900 5.269 1.858 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.505 6.361 2.031 1.00 0.00 H new ATOM 0 HD13 ILE A 44 10.262 4.688 1.475 1.00 0.00 H new ATOM 600 N CYS A 45 6.869 4.713 0.834 1.00 0.00 N ATOM 601 CA CYS A 45 5.518 5.017 1.377 1.00 0.00 C ATOM 602 C CYS A 45 5.664 5.895 2.615 1.00 0.00 C ATOM 603 O CYS A 45 4.770 6.630 2.984 1.00 0.00 O ATOM 604 CB CYS A 45 4.825 3.714 1.767 1.00 0.00 C ATOM 605 SG CYS A 45 5.921 2.754 2.840 1.00 0.00 S ATOM 0 H CYS A 45 7.291 3.850 1.177 1.00 0.00 H new ATOM 0 HA CYS A 45 4.927 5.535 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.888 3.927 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.576 3.140 0.875 1.00 0.00 H new ATOM 610 N ARG A 46 6.791 5.815 3.260 1.00 0.00 N ATOM 611 CA ARG A 46 7.011 6.635 4.485 1.00 0.00 C ATOM 612 C ARG A 46 8.510 6.749 4.768 1.00 0.00 C ATOM 613 O ARG A 46 9.314 6.031 4.206 1.00 0.00 O ATOM 614 CB ARG A 46 6.321 5.961 5.673 1.00 0.00 C ATOM 615 CG ARG A 46 5.690 7.027 6.570 1.00 0.00 C ATOM 616 CD ARG A 46 4.481 6.433 7.293 1.00 0.00 C ATOM 617 NE ARG A 46 3.747 7.517 8.001 1.00 0.00 N ATOM 618 CZ ARG A 46 2.582 7.275 8.535 1.00 0.00 C ATOM 619 NH1 ARG A 46 1.527 7.160 7.776 1.00 0.00 N ATOM 620 NH2 ARG A 46 2.473 7.146 9.829 1.00 0.00 N ATOM 0 H ARG A 46 7.573 5.216 2.993 1.00 0.00 H new ATOM 0 HA ARG A 46 6.596 7.631 4.333 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.556 5.270 5.319 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.043 5.374 6.241 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.420 7.387 7.295 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.384 7.886 5.973 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.822 5.939 6.578 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.806 5.674 8.004 1.00 0.00 H new ATOM 0 HE ARG A 46 4.155 8.449 8.069 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.613 7.259 6.765 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.616 6.971 8.194 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.298 7.234 10.422 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.562 6.957 10.248 1.00 0.00 H new ATOM 634 N ILE A 47 8.893 7.642 5.641 1.00 0.00 N ATOM 635 CA ILE A 47 10.339 7.798 5.966 1.00 0.00 C ATOM 636 C ILE A 47 10.687 6.905 7.159 1.00 0.00 C ATOM 637 O ILE A 47 10.112 7.024 8.223 1.00 0.00 O ATOM 638 CB ILE A 47 10.631 9.259 6.319 1.00 0.00 C ATOM 639 CG1 ILE A 47 12.136 9.441 6.530 1.00 0.00 C ATOM 640 CG2 ILE A 47 9.889 9.633 7.604 1.00 0.00 C ATOM 641 CD1 ILE A 47 12.694 10.378 5.456 1.00 0.00 C ATOM 0 H ILE A 47 8.266 8.270 6.143 1.00 0.00 H new ATOM 0 HA ILE A 47 10.940 7.509 5.104 1.00 0.00 H new ATOM 0 HB ILE A 47 10.296 9.902 5.505 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.328 9.852 7.521 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.640 8.476 6.482 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.097 10.673 7.855 1.00 0.00 H new ATOM 0 HG22 ILE A 47 8.817 9.503 7.456 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.224 8.990 8.418 1.00 0.00 H new ATOM 0 HD11 ILE A 47 13.766 10.507 5.607 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.516 9.949 4.470 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.199 11.346 5.525 1.00 0.00 H new ATOM 653 N ALA A 48 11.619 6.009 6.990 1.00 0.00 N ATOM 654 CA ALA A 48 11.998 5.105 8.114 1.00 0.00 C ATOM 655 C ALA A 48 12.185 5.925 9.392 1.00 0.00 C ATOM 656 O ALA A 48 12.969 6.852 9.437 1.00 0.00 O ATOM 657 CB ALA A 48 13.305 4.387 7.775 1.00 0.00 C ATOM 0 H ALA A 48 12.135 5.863 6.123 1.00 0.00 H new ATOM 0 HA ALA A 48 11.208 4.370 8.267 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.581 3.727 8.597 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.172 3.800 6.866 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.094 5.122 7.620 1.00 0.00 H new ATOM 663 N ARG A 49 11.473 5.588 10.432 1.00 0.00 N ATOM 664 CA ARG A 49 11.613 6.346 11.707 1.00 0.00 C ATOM 665 C ARG A 49 12.975 6.036 12.331 1.00 0.00 C ATOM 666 O ARG A 49 13.114 5.127 13.124 1.00 0.00 O ATOM 667 CB ARG A 49 10.500 5.934 12.674 1.00 0.00 C ATOM 668 CG ARG A 49 9.234 6.738 12.364 1.00 0.00 C ATOM 669 CD ARG A 49 8.000 5.925 12.759 1.00 0.00 C ATOM 670 NE ARG A 49 7.385 6.517 13.981 1.00 0.00 N ATOM 671 CZ ARG A 49 7.421 5.865 15.111 1.00 0.00 C ATOM 672 NH1 ARG A 49 6.866 4.687 15.202 1.00 0.00 N ATOM 673 NH2 ARG A 49 8.010 6.390 16.150 1.00 0.00 N ATOM 0 H ARG A 49 10.801 4.821 10.454 1.00 0.00 H new ATOM 0 HA ARG A 49 11.537 7.415 11.507 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.298 4.867 12.581 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.813 6.110 13.703 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.249 7.683 12.908 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.197 6.982 11.302 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.278 5.919 11.942 1.00 0.00 H new ATOM 0 HD3 ARG A 49 8.279 4.888 12.945 1.00 0.00 H new ATOM 0 HE ARG A 49 6.936 7.432 13.934 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.405 4.277 14.390 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.894 4.177 16.085 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.443 7.311 16.080 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.038 5.880 17.033 1.00 0.00 H new ATOM 687 N GLY A 50 13.983 6.784 11.973 1.00 0.00 N ATOM 688 CA GLY A 50 15.337 6.530 12.541 1.00 0.00 C ATOM 689 C GLY A 50 16.391 6.801 11.466 1.00 0.00 C ATOM 690 O GLY A 50 16.689 7.934 11.145 1.00 0.00 O ATOM 0 H GLY A 50 13.927 7.559 11.312 1.00 0.00 H new ATOM 0 HA2 GLY A 50 15.508 7.172 13.405 1.00 0.00 H new ATOM 0 HA3 GLY A 50 15.411 5.500 12.889 1.00 0.00 H new ATOM 694 N ASP A 51 16.955 5.767 10.907 1.00 0.00 N ATOM 695 CA ASP A 51 17.989 5.960 9.851 1.00 0.00 C ATOM 696 C ASP A 51 18.327 4.610 9.220 1.00 0.00 C ATOM 697 O ASP A 51 19.477 4.236 9.102 1.00 0.00 O ATOM 698 CB ASP A 51 19.246 6.564 10.476 1.00 0.00 C ATOM 699 CG ASP A 51 19.874 5.557 11.440 1.00 0.00 C ATOM 700 OD1 ASP A 51 19.181 5.122 12.346 1.00 0.00 O ATOM 701 OD2 ASP A 51 21.038 5.238 11.259 1.00 0.00 O ATOM 0 H ASP A 51 16.745 4.795 11.136 1.00 0.00 H new ATOM 0 HA ASP A 51 17.608 6.633 9.083 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.960 6.830 9.697 1.00 0.00 H new ATOM 0 HB3 ASP A 51 18.995 7.483 11.006 1.00 0.00 H new ATOM 706 N TRP A 52 17.331 3.873 8.814 1.00 0.00 N ATOM 707 CA TRP A 52 17.586 2.543 8.192 1.00 0.00 C ATOM 708 C TRP A 52 16.778 2.430 6.897 1.00 0.00 C ATOM 709 O TRP A 52 16.236 3.401 6.409 1.00 0.00 O ATOM 710 CB TRP A 52 17.166 1.428 9.160 1.00 0.00 C ATOM 711 CG TRP A 52 16.136 1.946 10.116 1.00 0.00 C ATOM 712 CD1 TRP A 52 14.918 2.416 9.764 1.00 0.00 C ATOM 713 CD2 TRP A 52 16.216 2.063 11.565 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.242 2.806 10.905 1.00 0.00 N ATOM 715 CE2 TRP A 52 15.002 2.609 12.041 1.00 0.00 C ATOM 716 CE3 TRP A 52 17.216 1.749 12.504 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.784 2.836 13.400 1.00 0.00 C ATOM 718 CZ3 TRP A 52 17.000 1.977 13.874 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.787 2.520 14.320 1.00 0.00 C ATOM 0 H TRP A 52 16.348 4.135 8.886 1.00 0.00 H new ATOM 0 HA TRP A 52 18.649 2.442 7.971 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.765 0.582 8.602 1.00 0.00 H new ATOM 0 HB3 TRP A 52 18.035 1.064 9.709 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.536 2.477 8.756 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.298 3.192 10.907 1.00 0.00 H new ATOM 0 HE3 TRP A 52 18.154 1.331 12.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 13.847 3.253 13.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 17.773 1.732 14.587 1.00 0.00 H new ATOM 0 HH2 TRP A 52 15.628 2.694 15.374 1.00 0.00 H new ATOM 730 N ASN A 53 16.691 1.255 6.338 1.00 0.00 N ATOM 731 CA ASN A 53 15.917 1.088 5.076 1.00 0.00 C ATOM 732 C ASN A 53 14.543 1.746 5.234 1.00 0.00 C ATOM 733 O ASN A 53 13.812 1.462 6.161 1.00 0.00 O ATOM 734 CB ASN A 53 15.739 -0.401 4.778 1.00 0.00 C ATOM 735 CG ASN A 53 14.761 -1.011 5.784 1.00 0.00 C ATOM 736 OD1 ASN A 53 14.841 -0.744 6.966 1.00 0.00 O ATOM 737 ND2 ASN A 53 13.835 -1.829 5.361 1.00 0.00 N ATOM 0 H ASN A 53 17.122 0.404 6.700 1.00 0.00 H new ATOM 0 HA ASN A 53 16.455 1.559 4.253 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.365 -0.537 3.763 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.701 -0.911 4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 53 13.179 -2.243 6.023 1.00 0.00 H new ATOM 0 HD22 ASN A 53 13.767 -2.053 4.368 1.00 0.00 H new ATOM 744 N ASP A 54 14.188 2.623 4.335 1.00 0.00 N ATOM 745 CA ASP A 54 12.863 3.297 4.439 1.00 0.00 C ATOM 746 C ASP A 54 11.760 2.324 4.022 1.00 0.00 C ATOM 747 O ASP A 54 12.009 1.327 3.374 1.00 0.00 O ATOM 748 CB ASP A 54 12.837 4.521 3.519 1.00 0.00 C ATOM 749 CG ASP A 54 13.899 5.525 3.974 1.00 0.00 C ATOM 750 OD1 ASP A 54 15.054 5.324 3.643 1.00 0.00 O ATOM 751 OD2 ASP A 54 13.535 6.476 4.646 1.00 0.00 O ATOM 0 H ASP A 54 14.757 2.901 3.535 1.00 0.00 H new ATOM 0 HA ASP A 54 12.698 3.613 5.469 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.025 4.219 2.489 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.851 4.984 3.540 1.00 0.00 H new ATOM 756 N ASP A 55 10.539 2.608 4.385 1.00 0.00 N ATOM 757 CA ASP A 55 9.420 1.702 4.009 1.00 0.00 C ATOM 758 C ASP A 55 9.174 1.802 2.503 1.00 0.00 C ATOM 759 O ASP A 55 9.161 2.877 1.936 1.00 0.00 O ATOM 760 CB ASP A 55 8.154 2.112 4.763 1.00 0.00 C ATOM 761 CG ASP A 55 8.420 2.069 6.269 1.00 0.00 C ATOM 762 OD1 ASP A 55 8.381 0.985 6.827 1.00 0.00 O ATOM 763 OD2 ASP A 55 8.656 3.122 6.840 1.00 0.00 O ATOM 0 H ASP A 55 10.269 3.429 4.926 1.00 0.00 H new ATOM 0 HA ASP A 55 9.678 0.675 4.270 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.850 3.115 4.465 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.333 1.441 4.509 1.00 0.00 H new ATOM 768 N ARG A 56 8.984 0.691 1.847 1.00 0.00 N ATOM 769 CA ARG A 56 8.745 0.724 0.377 1.00 0.00 C ATOM 770 C ARG A 56 7.429 0.021 0.058 1.00 0.00 C ATOM 771 O ARG A 56 7.134 -1.037 0.580 1.00 0.00 O ATOM 772 CB ARG A 56 9.887 0.011 -0.343 1.00 0.00 C ATOM 773 CG ARG A 56 11.214 0.335 0.346 1.00 0.00 C ATOM 774 CD ARG A 56 12.150 1.019 -0.651 1.00 0.00 C ATOM 775 NE ARG A 56 13.552 0.935 -0.153 1.00 0.00 N ATOM 776 CZ ARG A 56 14.283 2.013 -0.078 1.00 0.00 C ATOM 777 NH1 ARG A 56 14.167 2.944 -0.985 1.00 0.00 N ATOM 778 NH2 ARG A 56 15.132 2.160 0.902 1.00 0.00 N ATOM 0 H ARG A 56 8.984 -0.239 2.266 1.00 0.00 H new ATOM 0 HA ARG A 56 8.695 1.760 0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.717 -1.066 -0.338 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.923 0.323 -1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.042 0.984 1.204 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.673 -0.579 0.724 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.070 0.542 -1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.861 2.062 -0.781 1.00 0.00 H new ATOM 0 HE ARG A 56 13.940 0.035 0.129 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.505 2.829 -1.752 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.738 3.787 -0.927 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.225 1.432 1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.703 3.003 0.960 1.00 0.00 H new ATOM 792 N CYS A 57 6.637 0.596 -0.801 1.00 0.00 N ATOM 793 CA CYS A 57 5.345 -0.046 -1.157 1.00 0.00 C ATOM 794 C CYS A 57 5.628 -1.341 -1.915 1.00 0.00 C ATOM 795 O CYS A 57 6.640 -1.467 -2.580 1.00 0.00 O ATOM 796 CB CYS A 57 4.525 0.897 -2.034 1.00 0.00 C ATOM 797 SG CYS A 57 3.478 1.927 -0.982 1.00 0.00 S ATOM 0 H CYS A 57 6.828 1.481 -1.271 1.00 0.00 H new ATOM 0 HA CYS A 57 4.781 -0.266 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.186 1.523 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 57 3.911 0.325 -2.729 1.00 0.00 H new ATOM 802 N THR A 58 4.744 -2.300 -1.807 1.00 0.00 N ATOM 803 CA THR A 58 4.946 -3.605 -2.500 1.00 0.00 C ATOM 804 C THR A 58 4.747 -3.441 -4.007 1.00 0.00 C ATOM 805 O THR A 58 5.156 -4.277 -4.788 1.00 0.00 O ATOM 806 CB THR A 58 3.935 -4.622 -1.964 1.00 0.00 C ATOM 807 OG1 THR A 58 3.055 -3.978 -1.053 1.00 0.00 O ATOM 808 CG2 THR A 58 4.676 -5.757 -1.253 1.00 0.00 C ATOM 0 H THR A 58 3.884 -2.232 -1.263 1.00 0.00 H new ATOM 0 HA THR A 58 5.962 -3.954 -2.313 1.00 0.00 H new ATOM 0 HB THR A 58 3.359 -5.034 -2.792 1.00 0.00 H new ATOM 0 HG1 THR A 58 2.752 -4.623 -0.380 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.955 -6.480 -0.872 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.347 -6.250 -1.956 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.255 -5.350 -0.424 1.00 0.00 H new ATOM 816 N GLY A 59 4.117 -2.382 -4.423 1.00 0.00 N ATOM 817 CA GLY A 59 3.888 -2.183 -5.882 1.00 0.00 C ATOM 818 C GLY A 59 2.546 -2.806 -6.266 1.00 0.00 C ATOM 819 O GLY A 59 1.871 -2.349 -7.167 1.00 0.00 O ATOM 0 H GLY A 59 3.751 -1.646 -3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.892 -1.120 -6.122 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.694 -2.642 -6.455 1.00 0.00 H new ATOM 823 N GLN A 60 2.148 -3.839 -5.577 1.00 0.00 N ATOM 824 CA GLN A 60 0.848 -4.490 -5.881 1.00 0.00 C ATOM 825 C GLN A 60 -0.044 -4.399 -4.644 1.00 0.00 C ATOM 826 O GLN A 60 -1.053 -5.065 -4.541 1.00 0.00 O ATOM 827 CB GLN A 60 1.078 -5.959 -6.244 1.00 0.00 C ATOM 828 CG GLN A 60 1.107 -6.108 -7.766 1.00 0.00 C ATOM 829 CD GLN A 60 -0.277 -5.791 -8.334 1.00 0.00 C ATOM 830 OE1 GLN A 60 -0.444 -4.834 -9.063 1.00 0.00 O ATOM 831 NE2 GLN A 60 -1.287 -6.559 -8.026 1.00 0.00 N ATOM 0 H GLN A 60 2.673 -4.261 -4.811 1.00 0.00 H new ATOM 0 HA GLN A 60 0.370 -3.990 -6.723 1.00 0.00 H new ATOM 0 HB2 GLN A 60 2.017 -6.308 -5.815 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.286 -6.578 -5.822 1.00 0.00 H new ATOM 0 HG2 GLN A 60 1.851 -5.436 -8.194 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.400 -7.122 -8.038 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.148 -7.363 -7.414 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.215 -6.355 -8.398 1.00 0.00 H new ATOM 840 N SER A 61 0.329 -3.574 -3.700 1.00 0.00 N ATOM 841 CA SER A 61 -0.490 -3.431 -2.465 1.00 0.00 C ATOM 842 C SER A 61 -0.659 -1.943 -2.142 1.00 0.00 C ATOM 843 O SER A 61 0.290 -1.261 -1.813 1.00 0.00 O ATOM 844 CB SER A 61 0.214 -4.129 -1.301 1.00 0.00 C ATOM 845 OG SER A 61 -0.758 -4.593 -0.374 1.00 0.00 O ATOM 0 H SER A 61 1.167 -2.993 -3.734 1.00 0.00 H new ATOM 0 HA SER A 61 -1.468 -3.886 -2.620 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.810 -4.964 -1.669 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.901 -3.440 -0.810 1.00 0.00 H new ATOM 0 HG SER A 61 -0.310 -5.043 0.373 1.00 0.00 H new ATOM 851 N ALA A 62 -1.857 -1.434 -2.238 1.00 0.00 N ATOM 852 CA ALA A 62 -2.076 0.010 -1.938 1.00 0.00 C ATOM 853 C ALA A 62 -1.546 0.328 -0.540 1.00 0.00 C ATOM 854 O ALA A 62 -0.971 1.373 -0.306 1.00 0.00 O ATOM 855 CB ALA A 62 -3.572 0.329 -2.002 1.00 0.00 C ATOM 0 H ALA A 62 -2.691 -1.954 -2.510 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.546 0.615 -2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.729 1.385 -1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.949 0.106 -3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.105 -0.277 -1.269 1.00 0.00 H new ATOM 861 N ASP A 63 -1.733 -0.564 0.395 1.00 0.00 N ATOM 862 CA ASP A 63 -1.237 -0.308 1.775 1.00 0.00 C ATOM 863 C ASP A 63 0.252 -0.646 1.849 1.00 0.00 C ATOM 864 O ASP A 63 0.666 -1.742 1.525 1.00 0.00 O ATOM 865 CB ASP A 63 -2.006 -1.182 2.766 1.00 0.00 C ATOM 866 CG ASP A 63 -3.328 -0.504 3.127 1.00 0.00 C ATOM 867 OD1 ASP A 63 -3.282 0.572 3.702 1.00 0.00 O ATOM 868 OD2 ASP A 63 -4.365 -1.071 2.823 1.00 0.00 O ATOM 0 H ASP A 63 -2.207 -1.457 0.262 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.387 0.742 2.026 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.196 -2.163 2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.410 -1.342 3.665 1.00 0.00 H new ATOM 873 N CYS A 64 1.060 0.284 2.272 1.00 0.00 N ATOM 874 CA CYS A 64 2.520 0.011 2.365 1.00 0.00 C ATOM 875 C CYS A 64 2.785 -0.939 3.530 1.00 0.00 C ATOM 876 O CYS A 64 2.276 -0.750 4.616 1.00 0.00 O ATOM 877 CB CYS A 64 3.278 1.323 2.577 1.00 0.00 C ATOM 878 SG CYS A 64 4.999 0.968 3.012 1.00 0.00 S ATOM 0 H CYS A 64 0.773 1.220 2.557 1.00 0.00 H new ATOM 0 HA CYS A 64 2.864 -0.451 1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.239 1.928 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 64 2.805 1.904 3.369 1.00 0.00 H new ATOM 883 N PRO A 65 3.574 -1.943 3.254 1.00 0.00 N ATOM 884 CA PRO A 65 3.933 -2.961 4.245 1.00 0.00 C ATOM 885 C PRO A 65 5.019 -2.432 5.187 1.00 0.00 C ATOM 886 O PRO A 65 5.870 -1.658 4.795 1.00 0.00 O ATOM 887 CB PRO A 65 4.467 -4.108 3.387 1.00 0.00 C ATOM 888 CG PRO A 65 4.910 -3.496 2.044 1.00 0.00 C ATOM 889 CD PRO A 65 4.184 -2.155 1.922 1.00 0.00 C ATOM 0 HA PRO A 65 3.100 -3.258 4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.304 -4.602 3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.697 -4.864 3.231 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.991 -3.357 2.018 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.653 -4.154 1.214 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.875 -1.351 1.669 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.427 -2.183 1.138 1.00 0.00 H new ATOM 897 N ARG A 66 4.998 -2.846 6.425 1.00 0.00 N ATOM 898 CA ARG A 66 6.032 -2.369 7.386 1.00 0.00 C ATOM 899 C ARG A 66 7.351 -3.092 7.108 1.00 0.00 C ATOM 900 O ARG A 66 7.520 -4.247 7.444 1.00 0.00 O ATOM 901 CB ARG A 66 5.577 -2.672 8.816 1.00 0.00 C ATOM 902 CG ARG A 66 4.992 -1.408 9.447 1.00 0.00 C ATOM 903 CD ARG A 66 5.299 -1.398 10.946 1.00 0.00 C ATOM 904 NE ARG A 66 4.030 -1.535 11.713 1.00 0.00 N ATOM 905 CZ ARG A 66 4.038 -1.427 13.015 1.00 0.00 C ATOM 906 NH1 ARG A 66 5.051 -0.866 13.617 1.00 0.00 N ATOM 907 NH2 ARG A 66 3.033 -1.879 13.712 1.00 0.00 N ATOM 0 H ARG A 66 4.311 -3.493 6.812 1.00 0.00 H new ATOM 0 HA ARG A 66 6.172 -1.294 7.270 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.831 -3.467 8.810 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.419 -3.030 9.408 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.415 -0.522 8.972 1.00 0.00 H new ATOM 0 HG3 ARG A 66 3.915 -1.373 9.285 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.977 -2.215 11.195 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.803 -0.471 11.219 1.00 0.00 H new ATOM 0 HE ARG A 66 3.154 -1.713 11.222 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.836 -0.512 13.071 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.057 -0.782 14.633 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.241 -2.317 13.241 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.039 -1.795 14.729 1.00 0.00 H new ATOM 921 N ASN A 67 8.288 -2.424 6.491 1.00 0.00 N ATOM 922 CA ASN A 67 9.591 -3.078 6.188 1.00 0.00 C ATOM 923 C ASN A 67 10.606 -2.743 7.283 1.00 0.00 C ATOM 924 O ASN A 67 11.758 -3.124 7.212 1.00 0.00 O ATOM 925 CB ASN A 67 10.112 -2.576 4.840 1.00 0.00 C ATOM 926 CG ASN A 67 10.600 -3.763 4.010 1.00 0.00 C ATOM 927 OD1 ASN A 67 11.785 -3.930 3.803 1.00 0.00 O ATOM 928 ND2 ASN A 67 9.727 -4.601 3.520 1.00 0.00 N ATOM 0 H ASN A 67 8.207 -1.455 6.184 1.00 0.00 H new ATOM 0 HA ASN A 67 9.450 -4.158 6.146 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.323 -2.046 4.307 1.00 0.00 H new ATOM 0 HB3 ASN A 67 10.925 -1.867 4.993 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.040 -5.396 2.963 1.00 0.00 H new ATOM 0 HD22 ASN A 67 8.732 -4.461 3.694 1.00 0.00 H new ATOM 935 N GLY A 68 10.190 -2.033 8.296 1.00 0.00 N ATOM 936 CA GLY A 68 11.135 -1.678 9.393 1.00 0.00 C ATOM 937 C GLY A 68 11.727 -2.957 9.986 1.00 0.00 C ATOM 938 O GLY A 68 11.277 -4.049 9.704 1.00 0.00 O ATOM 0 H GLY A 68 9.239 -1.684 8.412 1.00 0.00 H new ATOM 0 HA2 GLY A 68 11.931 -1.039 9.010 1.00 0.00 H new ATOM 0 HA3 GLY A 68 10.616 -1.112 10.166 1.00 0.00 H new ATOM 942 N LEU A 69 12.733 -2.831 10.807 1.00 0.00 N ATOM 943 CA LEU A 69 13.352 -4.041 11.416 1.00 0.00 C ATOM 944 C LEU A 69 13.285 -3.933 12.940 1.00 0.00 C ATOM 945 O LEU A 69 14.284 -4.033 13.624 1.00 0.00 O ATOM 946 CB LEU A 69 14.814 -4.146 10.975 1.00 0.00 C ATOM 947 CG LEU A 69 15.445 -2.753 10.950 1.00 0.00 C ATOM 948 CD1 LEU A 69 16.899 -2.842 11.423 1.00 0.00 C ATOM 949 CD2 LEU A 69 15.408 -2.201 9.523 1.00 0.00 C ATOM 0 H LEU A 69 13.153 -1.943 11.082 1.00 0.00 H new ATOM 0 HA LEU A 69 12.811 -4.929 11.089 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.364 -4.793 11.658 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.874 -4.601 9.986 1.00 0.00 H new ATOM 0 HG LEU A 69 14.887 -2.090 11.611 1.00 0.00 H new ATOM 0 HD11 LEU A 69 17.349 -1.849 11.405 1.00 0.00 H new ATOM 0 HD12 LEU A 69 16.928 -3.235 12.439 1.00 0.00 H new ATOM 0 HD13 LEU A 69 17.457 -3.505 10.762 1.00 0.00 H new ATOM 0 HD21 LEU A 69 15.858 -1.208 9.505 1.00 0.00 H new ATOM 0 HD22 LEU A 69 15.966 -2.864 8.862 1.00 0.00 H new ATOM 0 HD23 LEU A 69 14.374 -2.137 9.184 1.00 0.00 H new ATOM 961 N TYR A 70 12.113 -3.730 13.477 1.00 0.00 N ATOM 962 CA TYR A 70 11.982 -3.615 14.956 1.00 0.00 C ATOM 963 C TYR A 70 11.646 -4.986 15.547 1.00 0.00 C ATOM 964 O TYR A 70 12.479 -5.634 16.150 1.00 0.00 O ATOM 965 CB TYR A 70 10.864 -2.626 15.295 1.00 0.00 C ATOM 966 CG TYR A 70 11.171 -1.285 14.672 1.00 0.00 C ATOM 967 CD1 TYR A 70 11.920 -0.339 15.381 1.00 0.00 C ATOM 968 CD2 TYR A 70 10.708 -0.990 13.385 1.00 0.00 C ATOM 969 CE1 TYR A 70 12.205 0.903 14.803 1.00 0.00 C ATOM 970 CE2 TYR A 70 10.994 0.252 12.806 1.00 0.00 C ATOM 971 CZ TYR A 70 11.743 1.199 13.516 1.00 0.00 C ATOM 972 OH TYR A 70 12.024 2.423 12.946 1.00 0.00 O ATOM 0 H TYR A 70 11.241 -3.639 12.955 1.00 0.00 H new ATOM 0 HA TYR A 70 12.922 -3.258 15.376 1.00 0.00 H new ATOM 0 HB2 TYR A 70 9.909 -3.000 14.926 1.00 0.00 H new ATOM 0 HB3 TYR A 70 10.770 -2.524 16.376 1.00 0.00 H new ATOM 0 HD1 TYR A 70 12.278 -0.568 16.374 1.00 0.00 H new ATOM 0 HD2 TYR A 70 10.130 -1.720 12.838 1.00 0.00 H new ATOM 0 HE1 TYR A 70 12.782 1.634 15.351 1.00 0.00 H new ATOM 0 HE2 TYR A 70 10.637 0.480 11.812 1.00 0.00 H new ATOM 0 HH TYR A 70 12.926 2.406 12.563 1.00 0.00 H new ATOM 982 N GLY A 71 10.433 -5.435 15.377 1.00 0.00 N ATOM 983 CA GLY A 71 10.046 -6.764 15.929 1.00 0.00 C ATOM 984 C GLY A 71 8.863 -6.594 16.883 1.00 0.00 C ATOM 985 O GLY A 71 7.815 -6.169 16.427 1.00 0.00 O ATOM 986 OXT GLY A 71 9.025 -6.892 18.055 1.00 0.00 O ATOM 0 H GLY A 71 9.693 -4.939 14.880 1.00 0.00 H new ATOM 0 HA2 GLY A 71 9.779 -7.443 15.119 1.00 0.00 H new ATOM 0 HA3 GLY A 71 10.890 -7.211 16.455 1.00 0.00 H new TER 990 GLY A 71