USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 421 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 Single : A 8 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.28) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.12 K(o=-2.1,f=-0.81) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.129 USER MOD Single : A 16 SER OG : rot -49:sc= 0.884 USER MOD Single : A 19 LYS NZ :NH3+ -132:sc= -3.96! (180deg=-8.85!) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.548 USER MOD Single : A 23 THR OG1 : rot -14:sc= 0.279 USER MOD Single : A 25 ASN : amide:sc= -0.789 K(o=-0.79,f=-0.077) USER MOD Single : A 26 LYS NZ :NH3+ -152:sc= -2.02 (180deg=-3.36!) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= -0.0664 (180deg=-0.53) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= -0.531 (180deg=-0.807) USER MOD Single : A 35 ASN : amide:sc= -1.1 X(o=-1.1,f=-0.9) USER MOD Single : A 36 GLN : amide:sc= -0.0607 X(o=-0.061,f=0) USER MOD Single : A 42 SER OG : rot 40:sc= 0.878 USER MOD Single : A 44 THR OG1 : rot -26:sc= -0.715 USER MOD Single : A 47 LYS NZ :NH3+ 152:sc= -0.788 (180deg=-1.43!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 160:sc= -0.0787 (180deg=-0.52) USER MOD Single : A 51 SER OG : rot 140:sc= 0.422 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HE2:sc= -1.06 K(o=-1.1,f=-2) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00189 USER MOD Single : A 59 LYS NZ :NH3+ -161:sc= -0.0704 (180deg=-0.488) USER MOD ----------------------------------------------------------------- ATOM 37 N VAL A 3 36.220 17.259 -6.812 1.00 0.00 N ATOM 38 CA VAL A 3 36.079 17.845 -5.444 1.00 0.00 C ATOM 39 C VAL A 3 37.106 17.177 -4.523 1.00 0.00 C ATOM 40 O VAL A 3 37.319 15.981 -4.596 1.00 0.00 O ATOM 41 CB VAL A 3 34.634 17.591 -4.941 1.00 0.00 C ATOM 42 CG1 VAL A 3 34.441 18.205 -3.535 1.00 0.00 C ATOM 43 CG2 VAL A 3 33.627 18.243 -5.919 1.00 0.00 C ATOM 0 HA VAL A 3 36.260 18.920 -5.455 1.00 0.00 H new ATOM 0 HB VAL A 3 34.463 16.516 -4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 3 33.423 18.020 -3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 3 35.146 17.749 -2.839 1.00 0.00 H new ATOM 0 HG13 VAL A 3 34.619 19.279 -3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 3 32.611 18.065 -5.567 1.00 0.00 H new ATOM 0 HG22 VAL A 3 33.811 19.316 -5.969 1.00 0.00 H new ATOM 0 HG23 VAL A 3 33.749 17.807 -6.911 1.00 0.00 H new ATOM 53 N CYS A 4 37.706 17.983 -3.685 1.00 0.00 N ATOM 54 CA CYS A 4 38.737 17.491 -2.720 1.00 0.00 C ATOM 55 C CYS A 4 38.737 18.194 -1.360 1.00 0.00 C ATOM 56 O CYS A 4 38.142 19.244 -1.210 1.00 0.00 O ATOM 57 CB CYS A 4 40.103 17.627 -3.411 1.00 0.00 C ATOM 58 SG CYS A 4 40.394 16.351 -4.657 1.00 0.00 S ATOM 0 H CYS A 4 37.520 18.984 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 4 38.501 16.455 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 4 40.170 18.608 -3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.891 17.579 -2.659 1.00 0.00 H new ATOM 63 N PRO A 5 39.412 17.586 -0.404 1.00 0.00 N ATOM 64 CA PRO A 5 39.295 17.987 1.010 1.00 0.00 C ATOM 65 C PRO A 5 39.939 19.359 1.272 1.00 0.00 C ATOM 66 O PRO A 5 40.512 19.918 0.359 1.00 0.00 O ATOM 67 CB PRO A 5 40.029 16.868 1.792 1.00 0.00 C ATOM 68 CG PRO A 5 40.478 15.852 0.792 1.00 0.00 C ATOM 69 CD PRO A 5 40.365 16.463 -0.570 1.00 0.00 C ATOM 0 HA PRO A 5 38.254 18.096 1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 5 40.881 17.275 2.337 1.00 0.00 H new ATOM 0 HB3 PRO A 5 39.366 16.415 2.529 1.00 0.00 H new ATOM 0 HG2 PRO A 5 41.507 15.551 0.990 1.00 0.00 H new ATOM 0 HG3 PRO A 5 39.864 14.954 0.859 1.00 0.00 H new ATOM 0 HD2 PRO A 5 41.333 16.815 -0.927 1.00 0.00 H new ATOM 0 HD3 PRO A 5 40.000 15.739 -1.299 1.00 0.00 H new ATOM 77 N PRO A 6 39.839 19.872 2.475 1.00 0.00 N ATOM 78 CA PRO A 6 40.478 21.147 2.871 1.00 0.00 C ATOM 79 C PRO A 6 41.941 21.253 2.427 1.00 0.00 C ATOM 80 O PRO A 6 42.325 22.207 1.779 1.00 0.00 O ATOM 81 CB PRO A 6 40.406 21.097 4.411 1.00 0.00 C ATOM 82 CG PRO A 6 40.017 19.690 4.734 1.00 0.00 C ATOM 83 CD PRO A 6 39.109 19.315 3.626 1.00 0.00 C ATOM 0 HA PRO A 6 39.983 22.003 2.413 1.00 0.00 H new ATOM 0 HB2 PRO A 6 41.366 21.354 4.860 1.00 0.00 H new ATOM 0 HB3 PRO A 6 39.674 21.807 4.795 1.00 0.00 H new ATOM 0 HG2 PRO A 6 40.886 19.034 4.779 1.00 0.00 H new ATOM 0 HG3 PRO A 6 39.518 19.624 5.701 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.975 18.236 3.548 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.117 19.752 3.738 1.00 0.00 H new ATOM 91 N GLY A 7 42.682 20.247 2.808 1.00 0.00 N ATOM 92 CA GLY A 7 44.132 20.168 2.478 1.00 0.00 C ATOM 93 C GLY A 7 44.447 20.227 0.978 1.00 0.00 C ATOM 94 O GLY A 7 45.567 20.539 0.624 1.00 0.00 O ATOM 0 H GLY A 7 42.331 19.456 3.349 1.00 0.00 H new ATOM 0 HA2 GLY A 7 44.651 20.986 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 7 44.534 19.240 2.885 1.00 0.00 H new ATOM 98 N GLN A 8 43.477 19.939 0.141 1.00 0.00 N ATOM 99 CA GLN A 8 43.724 19.968 -1.342 1.00 0.00 C ATOM 100 C GLN A 8 42.664 20.763 -2.112 1.00 0.00 C ATOM 101 O GLN A 8 41.480 20.650 -1.870 1.00 0.00 O ATOM 102 CB GLN A 8 43.752 18.517 -1.853 1.00 0.00 C ATOM 103 CG GLN A 8 44.866 17.731 -1.135 1.00 0.00 C ATOM 104 CD GLN A 8 44.821 16.264 -1.564 1.00 0.00 C ATOM 105 OE1 GLN A 8 45.344 15.881 -2.591 1.00 0.00 O ATOM 106 NE2 GLN A 8 44.199 15.416 -0.789 1.00 0.00 N ATOM 0 H GLN A 8 42.528 19.686 0.417 1.00 0.00 H new ATOM 0 HA GLN A 8 44.675 20.472 -1.514 1.00 0.00 H new ATOM 0 HB2 GLN A 8 42.787 18.041 -1.677 1.00 0.00 H new ATOM 0 HB3 GLN A 8 43.922 18.504 -2.930 1.00 0.00 H new ATOM 0 HG2 GLN A 8 45.839 18.160 -1.374 1.00 0.00 H new ATOM 0 HG3 GLN A 8 44.740 17.808 -0.055 1.00 0.00 H new ATOM 0 HE21 GLN A 8 43.760 15.740 0.073 1.00 0.00 H new ATOM 0 HE22 GLN A 8 44.152 14.430 -1.046 1.00 0.00 H new ATOM 115 N THR A 9 43.152 21.550 -3.033 1.00 0.00 N ATOM 116 CA THR A 9 42.277 22.410 -3.891 1.00 0.00 C ATOM 117 C THR A 9 42.739 22.332 -5.342 1.00 0.00 C ATOM 118 O THR A 9 43.667 21.611 -5.664 1.00 0.00 O ATOM 119 CB THR A 9 42.375 23.868 -3.397 1.00 0.00 C ATOM 120 OG1 THR A 9 43.755 24.203 -3.501 1.00 0.00 O ATOM 121 CG2 THR A 9 42.073 23.966 -1.910 1.00 0.00 C ATOM 0 H THR A 9 44.148 21.636 -3.234 1.00 0.00 H new ATOM 0 HA THR A 9 41.246 22.063 -3.828 1.00 0.00 H new ATOM 0 HB THR A 9 41.688 24.495 -3.965 1.00 0.00 H new ATOM 0 HG1 THR A 9 43.891 25.126 -3.202 1.00 0.00 H new ATOM 0 HG21 THR A 9 42.150 25.005 -1.591 1.00 0.00 H new ATOM 0 HG22 THR A 9 41.064 23.601 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 9 42.789 23.361 -1.353 1.00 0.00 H new ATOM 129 N PHE A 10 42.059 23.092 -6.167 1.00 0.00 N ATOM 130 CA PHE A 10 42.397 23.138 -7.619 1.00 0.00 C ATOM 131 C PHE A 10 43.859 23.576 -7.667 1.00 0.00 C ATOM 132 O PHE A 10 44.206 24.634 -7.177 1.00 0.00 O ATOM 133 CB PHE A 10 41.503 24.171 -8.331 1.00 0.00 C ATOM 134 CG PHE A 10 41.942 24.307 -9.802 1.00 0.00 C ATOM 135 CD1 PHE A 10 42.921 25.227 -10.145 1.00 0.00 C ATOM 136 CD2 PHE A 10 41.377 23.529 -10.794 1.00 0.00 C ATOM 137 CE1 PHE A 10 43.327 25.366 -11.455 1.00 0.00 C ATOM 138 CE2 PHE A 10 41.784 23.670 -12.105 1.00 0.00 C ATOM 139 CZ PHE A 10 42.757 24.587 -12.436 1.00 0.00 C ATOM 0 H PHE A 10 41.278 23.687 -5.891 1.00 0.00 H new ATOM 0 HA PHE A 10 42.241 22.180 -8.115 1.00 0.00 H new ATOM 0 HB2 PHE A 10 40.459 23.861 -8.279 1.00 0.00 H new ATOM 0 HB3 PHE A 10 41.574 25.136 -7.829 1.00 0.00 H new ATOM 0 HD1 PHE A 10 43.370 25.841 -9.378 1.00 0.00 H new ATOM 0 HD2 PHE A 10 40.614 22.808 -10.542 1.00 0.00 H new ATOM 0 HE1 PHE A 10 44.091 26.085 -11.711 1.00 0.00 H new ATOM 0 HE2 PHE A 10 41.338 23.058 -12.875 1.00 0.00 H new ATOM 0 HZ PHE A 10 43.072 24.695 -13.463 1.00 0.00 H new ATOM 149 N GLN A 11 44.660 22.736 -8.257 1.00 0.00 N ATOM 150 CA GLN A 11 46.111 23.035 -8.369 1.00 0.00 C ATOM 151 C GLN A 11 46.295 23.380 -9.856 1.00 0.00 C ATOM 152 O GLN A 11 45.409 23.120 -10.649 1.00 0.00 O ATOM 153 CB GLN A 11 46.886 21.764 -7.953 1.00 0.00 C ATOM 154 CG GLN A 11 48.264 22.135 -7.383 1.00 0.00 C ATOM 155 CD GLN A 11 48.095 22.909 -6.048 1.00 0.00 C ATOM 156 OE1 GLN A 11 48.999 23.600 -5.620 1.00 0.00 O ATOM 157 NE2 GLN A 11 46.982 22.832 -5.352 1.00 0.00 N ATOM 0 H GLN A 11 44.369 21.849 -8.669 1.00 0.00 H new ATOM 0 HA GLN A 11 46.472 23.846 -7.737 1.00 0.00 H new ATOM 0 HB2 GLN A 11 46.315 21.211 -7.208 1.00 0.00 H new ATOM 0 HB3 GLN A 11 47.007 21.107 -8.814 1.00 0.00 H new ATOM 0 HG2 GLN A 11 48.853 21.233 -7.218 1.00 0.00 H new ATOM 0 HG3 GLN A 11 48.811 22.746 -8.101 1.00 0.00 H new ATOM 0 HE21 GLN A 11 46.208 22.259 -5.689 1.00 0.00 H new ATOM 0 HE22 GLN A 11 46.892 23.345 -4.475 1.00 0.00 H new ATOM 166 N THR A 12 47.420 23.949 -10.207 1.00 0.00 N ATOM 167 CA THR A 12 47.655 24.312 -11.641 1.00 0.00 C ATOM 168 C THR A 12 48.595 23.331 -12.355 1.00 0.00 C ATOM 169 O THR A 12 48.419 23.093 -13.535 1.00 0.00 O ATOM 170 CB THR A 12 48.220 25.754 -11.674 1.00 0.00 C ATOM 171 OG1 THR A 12 48.428 26.049 -13.050 1.00 0.00 O ATOM 172 CG2 THR A 12 49.610 25.859 -11.035 1.00 0.00 C ATOM 0 H THR A 12 48.182 24.177 -9.569 1.00 0.00 H new ATOM 0 HA THR A 12 46.711 24.255 -12.183 1.00 0.00 H new ATOM 0 HB THR A 12 47.530 26.411 -11.143 1.00 0.00 H new ATOM 0 HG1 THR A 12 48.787 26.957 -13.139 1.00 0.00 H new ATOM 0 HG21 THR A 12 49.957 26.891 -11.086 1.00 0.00 H new ATOM 0 HG22 THR A 12 49.556 25.545 -9.992 1.00 0.00 H new ATOM 0 HG23 THR A 12 50.307 25.215 -11.572 1.00 0.00 H new ATOM 180 N CYS A 13 49.557 22.793 -11.644 1.00 0.00 N ATOM 181 CA CYS A 13 50.498 21.831 -12.297 1.00 0.00 C ATOM 182 C CYS A 13 50.898 20.656 -11.413 1.00 0.00 C ATOM 183 O CYS A 13 51.728 20.791 -10.533 1.00 0.00 O ATOM 184 CB CYS A 13 51.789 22.532 -12.722 1.00 0.00 C ATOM 185 SG CYS A 13 52.963 21.423 -13.539 1.00 0.00 S ATOM 0 H CYS A 13 49.729 22.975 -10.655 1.00 0.00 H new ATOM 0 HA CYS A 13 49.944 21.448 -13.154 1.00 0.00 H new ATOM 0 HB2 CYS A 13 51.545 23.353 -13.396 1.00 0.00 H new ATOM 0 HB3 CYS A 13 52.263 22.971 -11.844 1.00 0.00 H new ATOM 190 N ALA A 14 50.282 19.533 -11.676 1.00 0.00 N ATOM 191 CA ALA A 14 50.590 18.311 -10.884 1.00 0.00 C ATOM 192 C ALA A 14 50.148 17.019 -11.573 1.00 0.00 C ATOM 193 O ALA A 14 49.013 16.918 -11.989 1.00 0.00 O ATOM 194 CB ALA A 14 49.908 18.460 -9.536 1.00 0.00 C ATOM 0 H ALA A 14 49.579 19.412 -12.405 1.00 0.00 H new ATOM 0 HA ALA A 14 51.671 18.226 -10.776 1.00 0.00 H new ATOM 0 HB1 ALA A 14 50.112 17.580 -8.926 1.00 0.00 H new ATOM 0 HB2 ALA A 14 50.289 19.348 -9.031 1.00 0.00 H new ATOM 0 HB3 ALA A 14 48.832 18.559 -9.681 1.00 0.00 H new ATOM 200 N SER A 15 51.053 16.072 -11.676 1.00 0.00 N ATOM 201 CA SER A 15 50.732 14.763 -12.327 1.00 0.00 C ATOM 202 C SER A 15 49.891 13.957 -11.320 1.00 0.00 C ATOM 203 O SER A 15 48.919 14.459 -10.787 1.00 0.00 O ATOM 204 CB SER A 15 52.056 14.026 -12.660 1.00 0.00 C ATOM 205 OG SER A 15 51.662 12.918 -13.459 1.00 0.00 O ATOM 0 H SER A 15 52.010 16.153 -11.332 1.00 0.00 H new ATOM 0 HA SER A 15 50.178 14.895 -13.256 1.00 0.00 H new ATOM 0 HB2 SER A 15 52.746 14.676 -13.197 1.00 0.00 H new ATOM 0 HB3 SER A 15 52.566 13.699 -11.754 1.00 0.00 H new ATOM 0 HG SER A 15 52.454 12.400 -13.713 1.00 0.00 H new ATOM 211 N SER A 16 50.286 12.732 -11.090 1.00 0.00 N ATOM 212 CA SER A 16 49.574 11.844 -10.138 1.00 0.00 C ATOM 213 C SER A 16 50.625 11.398 -9.103 1.00 0.00 C ATOM 214 O SER A 16 50.482 10.353 -8.498 1.00 0.00 O ATOM 215 CB SER A 16 49.004 10.654 -10.941 1.00 0.00 C ATOM 216 OG SER A 16 48.294 9.874 -9.989 1.00 0.00 O ATOM 0 H SER A 16 51.096 12.303 -11.538 1.00 0.00 H new ATOM 0 HA SER A 16 48.743 12.328 -9.625 1.00 0.00 H new ATOM 0 HB2 SER A 16 48.346 10.996 -11.740 1.00 0.00 H new ATOM 0 HB3 SER A 16 49.801 10.076 -11.409 1.00 0.00 H new ATOM 0 HG SER A 16 48.859 9.724 -9.202 1.00 0.00 H new ATOM 222 N CYS A 17 51.654 12.207 -8.933 1.00 0.00 N ATOM 223 CA CYS A 17 52.727 11.848 -7.940 1.00 0.00 C ATOM 224 C CYS A 17 52.626 12.750 -6.682 1.00 0.00 C ATOM 225 O CYS A 17 53.377 13.699 -6.555 1.00 0.00 O ATOM 226 CB CYS A 17 54.130 12.022 -8.596 1.00 0.00 C ATOM 227 SG CYS A 17 54.866 13.650 -8.909 1.00 0.00 S ATOM 0 H CYS A 17 51.795 13.086 -9.431 1.00 0.00 H new ATOM 0 HA CYS A 17 52.591 10.809 -7.639 1.00 0.00 H new ATOM 0 HB2 CYS A 17 54.836 11.476 -7.971 1.00 0.00 H new ATOM 0 HB3 CYS A 17 54.091 11.508 -9.556 1.00 0.00 H new ATOM 232 N PRO A 18 51.714 12.443 -5.780 1.00 0.00 N ATOM 233 CA PRO A 18 51.386 13.330 -4.642 1.00 0.00 C ATOM 234 C PRO A 18 52.612 13.840 -3.873 1.00 0.00 C ATOM 235 O PRO A 18 53.525 13.083 -3.604 1.00 0.00 O ATOM 236 CB PRO A 18 50.496 12.469 -3.722 1.00 0.00 C ATOM 237 CG PRO A 18 50.576 11.086 -4.261 1.00 0.00 C ATOM 238 CD PRO A 18 50.880 11.224 -5.722 1.00 0.00 C ATOM 0 HA PRO A 18 50.899 14.236 -5.003 1.00 0.00 H new ATOM 0 HB2 PRO A 18 50.847 12.508 -2.691 1.00 0.00 H new ATOM 0 HB3 PRO A 18 49.468 12.830 -3.723 1.00 0.00 H new ATOM 0 HG2 PRO A 18 51.354 10.515 -3.754 1.00 0.00 H new ATOM 0 HG3 PRO A 18 49.638 10.553 -4.107 1.00 0.00 H new ATOM 0 HD2 PRO A 18 51.412 10.354 -6.107 1.00 0.00 H new ATOM 0 HD3 PRO A 18 49.971 11.329 -6.314 1.00 0.00 H new ATOM 246 N LYS A 19 52.570 15.111 -3.556 1.00 0.00 N ATOM 247 CA LYS A 19 53.681 15.761 -2.810 1.00 0.00 C ATOM 248 C LYS A 19 53.246 15.602 -1.357 1.00 0.00 C ATOM 249 O LYS A 19 52.282 16.203 -0.926 1.00 0.00 O ATOM 250 CB LYS A 19 53.762 17.236 -3.197 1.00 0.00 C ATOM 251 CG LYS A 19 55.000 17.852 -2.515 1.00 0.00 C ATOM 252 CD LYS A 19 55.149 19.380 -2.737 1.00 0.00 C ATOM 253 CE LYS A 19 54.030 20.252 -2.096 1.00 0.00 C ATOM 254 NZ LYS A 19 52.677 19.982 -2.654 1.00 0.00 N ATOM 0 H LYS A 19 51.796 15.733 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 19 54.664 15.334 -3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 19 53.834 17.340 -4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 19 52.858 17.760 -2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 19 54.948 17.654 -1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 19 55.894 17.352 -2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 19 56.111 19.698 -2.335 1.00 0.00 H new ATOM 0 HD3 LYS A 19 55.171 19.575 -3.809 1.00 0.00 H new ATOM 0 HE2 LYS A 19 54.013 20.075 -1.021 1.00 0.00 H new ATOM 0 HE3 LYS A 19 54.272 21.305 -2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 52.213 20.882 -2.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 52.765 19.401 -3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 52.106 19.474 -1.949 1.00 0.00 H new ATOM 268 N THR A 20 53.984 14.790 -0.657 1.00 0.00 N ATOM 269 CA THR A 20 53.688 14.515 0.778 1.00 0.00 C ATOM 270 C THR A 20 54.829 14.977 1.678 1.00 0.00 C ATOM 271 O THR A 20 55.807 15.527 1.207 1.00 0.00 O ATOM 272 CB THR A 20 53.460 13.001 0.907 1.00 0.00 C ATOM 273 OG1 THR A 20 54.694 12.406 0.529 1.00 0.00 O ATOM 274 CG2 THR A 20 52.489 12.506 -0.187 1.00 0.00 C ATOM 0 H THR A 20 54.796 14.295 -1.025 1.00 0.00 H new ATOM 0 HA THR A 20 52.804 15.066 1.097 1.00 0.00 H new ATOM 0 HB THR A 20 53.094 12.768 1.907 1.00 0.00 H new ATOM 0 HG1 THR A 20 54.619 11.431 0.591 1.00 0.00 H new ATOM 0 HG21 THR A 20 52.339 11.432 -0.081 1.00 0.00 H new ATOM 0 HG22 THR A 20 51.532 13.018 -0.083 1.00 0.00 H new ATOM 0 HG23 THR A 20 52.910 12.718 -1.170 1.00 0.00 H new ATOM 282 N CYS A 21 54.666 14.746 2.959 1.00 0.00 N ATOM 283 CA CYS A 21 55.732 15.152 3.926 1.00 0.00 C ATOM 284 C CYS A 21 57.038 14.444 3.532 1.00 0.00 C ATOM 285 O CYS A 21 58.119 14.872 3.883 1.00 0.00 O ATOM 286 CB CYS A 21 55.304 14.756 5.336 1.00 0.00 C ATOM 287 SG CYS A 21 53.836 15.555 6.039 1.00 0.00 S ATOM 0 H CYS A 21 53.848 14.298 3.373 1.00 0.00 H new ATOM 0 HA CYS A 21 55.888 16.231 3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 21 55.133 13.680 5.343 1.00 0.00 H new ATOM 0 HB3 CYS A 21 56.142 14.950 6.006 1.00 0.00 H new ATOM 292 N GLU A 22 56.870 13.366 2.808 1.00 0.00 N ATOM 293 CA GLU A 22 58.030 12.558 2.324 1.00 0.00 C ATOM 294 C GLU A 22 58.818 13.441 1.330 1.00 0.00 C ATOM 295 O GLU A 22 60.028 13.534 1.411 1.00 0.00 O ATOM 296 CB GLU A 22 57.483 11.297 1.631 1.00 0.00 C ATOM 297 CG GLU A 22 58.627 10.398 1.127 1.00 0.00 C ATOM 298 CD GLU A 22 58.011 9.165 0.440 1.00 0.00 C ATOM 299 OE1 GLU A 22 57.635 9.315 -0.712 1.00 0.00 O ATOM 300 OE2 GLU A 22 57.949 8.142 1.102 1.00 0.00 O ATOM 0 H GLU A 22 55.958 13.005 2.527 1.00 0.00 H new ATOM 0 HA GLU A 22 58.687 12.249 3.137 1.00 0.00 H new ATOM 0 HB2 GLU A 22 56.858 10.738 2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 22 56.848 11.586 0.794 1.00 0.00 H new ATOM 0 HG2 GLU A 22 59.259 10.945 0.428 1.00 0.00 H new ATOM 0 HG3 GLU A 22 59.262 10.091 1.958 1.00 0.00 H new ATOM 307 N THR A 23 58.094 14.062 0.425 1.00 0.00 N ATOM 308 CA THR A 23 58.727 14.951 -0.601 1.00 0.00 C ATOM 309 C THR A 23 59.054 16.358 -0.079 1.00 0.00 C ATOM 310 O THR A 23 60.202 16.602 0.236 1.00 0.00 O ATOM 311 CB THR A 23 57.788 15.070 -1.839 1.00 0.00 C ATOM 312 OG1 THR A 23 56.523 15.489 -1.357 1.00 0.00 O ATOM 313 CG2 THR A 23 57.512 13.723 -2.506 1.00 0.00 C ATOM 0 H THR A 23 57.079 13.988 0.355 1.00 0.00 H new ATOM 0 HA THR A 23 59.675 14.485 -0.870 1.00 0.00 H new ATOM 0 HB THR A 23 58.267 15.744 -2.549 1.00 0.00 H new ATOM 0 HG1 THR A 23 56.491 15.380 -0.384 1.00 0.00 H new ATOM 0 HG21 THR A 23 56.853 13.869 -3.362 1.00 0.00 H new ATOM 0 HG22 THR A 23 58.451 13.284 -2.842 1.00 0.00 H new ATOM 0 HG23 THR A 23 57.035 13.054 -1.790 1.00 0.00 H new ATOM 321 N ARG A 24 58.068 17.231 0.003 1.00 0.00 N ATOM 322 CA ARG A 24 58.258 18.649 0.491 1.00 0.00 C ATOM 323 C ARG A 24 59.122 19.507 -0.441 1.00 0.00 C ATOM 324 O ARG A 24 59.189 20.715 -0.316 1.00 0.00 O ATOM 325 CB ARG A 24 58.926 18.658 1.874 1.00 0.00 C ATOM 326 CG ARG A 24 57.987 17.993 2.890 1.00 0.00 C ATOM 327 CD ARG A 24 58.621 17.911 4.297 1.00 0.00 C ATOM 328 NE ARG A 24 59.837 17.045 4.235 1.00 0.00 N ATOM 329 CZ ARG A 24 61.046 17.526 4.074 1.00 0.00 C ATOM 330 NH1 ARG A 24 61.251 18.811 3.953 1.00 0.00 N ATOM 331 NH2 ARG A 24 62.036 16.678 4.036 1.00 0.00 N ATOM 0 H ARG A 24 57.106 17.012 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 24 57.256 19.077 0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 24 59.876 18.126 1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 24 59.146 19.681 2.179 1.00 0.00 H new ATOM 0 HG2 ARG A 24 57.055 18.556 2.945 1.00 0.00 H new ATOM 0 HG3 ARG A 24 57.734 16.990 2.547 1.00 0.00 H new ATOM 0 HD2 ARG A 24 58.887 18.908 4.648 1.00 0.00 H new ATOM 0 HD3 ARG A 24 57.904 17.502 5.009 1.00 0.00 H new ATOM 0 HE ARG A 24 59.721 16.035 4.322 1.00 0.00 H new ATOM 0 HH11 ARG A 24 60.463 19.458 3.983 1.00 0.00 H new ATOM 0 HH12 ARG A 24 62.199 19.167 3.828 1.00 0.00 H new ATOM 0 HH21 ARG A 24 61.855 15.679 4.130 1.00 0.00 H new ATOM 0 HH22 ARG A 24 62.991 17.014 3.912 1.00 0.00 H new ATOM 345 N ASN A 25 59.749 18.824 -1.350 1.00 0.00 N ATOM 346 CA ASN A 25 60.647 19.433 -2.356 1.00 0.00 C ATOM 347 C ASN A 25 59.943 20.444 -3.281 1.00 0.00 C ATOM 348 O ASN A 25 60.442 21.537 -3.468 1.00 0.00 O ATOM 349 CB ASN A 25 61.255 18.264 -3.152 1.00 0.00 C ATOM 350 CG ASN A 25 61.977 17.265 -2.228 1.00 0.00 C ATOM 351 OD1 ASN A 25 62.112 16.102 -2.551 1.00 0.00 O ATOM 352 ND2 ASN A 25 62.453 17.662 -1.079 1.00 0.00 N ATOM 0 H ASN A 25 59.668 17.811 -1.438 1.00 0.00 H new ATOM 0 HA ASN A 25 61.414 20.023 -1.854 1.00 0.00 H new ATOM 0 HB2 ASN A 25 60.467 17.749 -3.702 1.00 0.00 H new ATOM 0 HB3 ASN A 25 61.958 18.652 -3.890 1.00 0.00 H new ATOM 0 HD21 ASN A 25 62.930 16.999 -0.468 1.00 0.00 H new ATOM 0 HD22 ASN A 25 62.348 18.635 -0.792 1.00 0.00 H new ATOM 359 N LYS A 26 58.811 20.066 -3.829 1.00 0.00 N ATOM 360 CA LYS A 26 58.054 20.969 -4.737 1.00 0.00 C ATOM 361 C LYS A 26 57.071 21.814 -3.914 1.00 0.00 C ATOM 362 O LYS A 26 57.051 21.769 -2.698 1.00 0.00 O ATOM 363 CB LYS A 26 57.273 20.116 -5.796 1.00 0.00 C ATOM 364 CG LYS A 26 58.186 19.325 -6.772 1.00 0.00 C ATOM 365 CD LYS A 26 59.049 18.216 -6.122 1.00 0.00 C ATOM 366 CE LYS A 26 58.156 17.159 -5.436 1.00 0.00 C ATOM 367 NZ LYS A 26 59.003 16.069 -4.876 1.00 0.00 N ATOM 0 H LYS A 26 58.378 19.155 -3.679 1.00 0.00 H new ATOM 0 HA LYS A 26 58.747 21.631 -5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 26 56.624 19.414 -5.273 1.00 0.00 H new ATOM 0 HB3 LYS A 26 56.628 20.777 -6.374 1.00 0.00 H new ATOM 0 HG2 LYS A 26 57.561 18.871 -7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 26 58.848 20.030 -7.275 1.00 0.00 H new ATOM 0 HD2 LYS A 26 59.668 17.738 -6.881 1.00 0.00 H new ATOM 0 HD3 LYS A 26 59.726 18.657 -5.390 1.00 0.00 H new ATOM 0 HE2 LYS A 26 57.572 17.623 -4.641 1.00 0.00 H new ATOM 0 HE3 LYS A 26 57.446 16.748 -6.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 58.458 15.184 -4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 59.844 15.941 -5.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 59.299 16.320 -3.911 1.00 0.00 H new ATOM 381 N LEU A 27 56.292 22.569 -4.638 1.00 0.00 N ATOM 382 CA LEU A 27 55.253 23.471 -4.033 1.00 0.00 C ATOM 383 C LEU A 27 53.917 23.256 -4.760 1.00 0.00 C ATOM 384 O LEU A 27 53.113 24.148 -4.951 1.00 0.00 O ATOM 385 CB LEU A 27 55.641 24.981 -4.169 1.00 0.00 C ATOM 386 CG LEU A 27 56.958 25.419 -3.448 1.00 0.00 C ATOM 387 CD1 LEU A 27 58.245 24.882 -4.124 1.00 0.00 C ATOM 388 CD2 LEU A 27 57.019 26.962 -3.417 1.00 0.00 C ATOM 0 H LEU A 27 56.329 22.603 -5.657 1.00 0.00 H new ATOM 0 HA LEU A 27 55.177 23.224 -2.974 1.00 0.00 H new ATOM 0 HB2 LEU A 27 55.735 25.217 -5.229 1.00 0.00 H new ATOM 0 HB3 LEU A 27 54.820 25.583 -3.780 1.00 0.00 H new ATOM 0 HG LEU A 27 56.926 24.993 -2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 27 59.118 25.226 -3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 27 58.225 23.792 -4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 27 58.298 25.250 -5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 27 57.934 27.280 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 27 57.011 27.347 -4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 27 56.156 27.349 -2.876 1.00 0.00 H new ATOM 400 N VAL A 28 53.762 22.020 -5.128 1.00 0.00 N ATOM 401 CA VAL A 28 52.562 21.498 -5.862 1.00 0.00 C ATOM 402 C VAL A 28 52.446 19.999 -5.648 1.00 0.00 C ATOM 403 O VAL A 28 53.431 19.337 -5.390 1.00 0.00 O ATOM 404 CB VAL A 28 52.663 21.735 -7.395 1.00 0.00 C ATOM 405 CG1 VAL A 28 52.545 23.233 -7.749 1.00 0.00 C ATOM 406 CG2 VAL A 28 54.051 21.260 -7.900 1.00 0.00 C ATOM 0 H VAL A 28 54.460 21.300 -4.940 1.00 0.00 H new ATOM 0 HA VAL A 28 51.696 22.032 -5.471 1.00 0.00 H new ATOM 0 HB VAL A 28 51.848 21.181 -7.862 1.00 0.00 H new ATOM 0 HG11 VAL A 28 52.620 23.359 -8.829 1.00 0.00 H new ATOM 0 HG12 VAL A 28 51.583 23.613 -7.406 1.00 0.00 H new ATOM 0 HG13 VAL A 28 53.348 23.786 -7.263 1.00 0.00 H new ATOM 0 HG21 VAL A 28 54.123 21.426 -8.975 1.00 0.00 H new ATOM 0 HG22 VAL A 28 54.835 21.823 -7.393 1.00 0.00 H new ATOM 0 HG23 VAL A 28 54.171 20.198 -7.688 1.00 0.00 H new ATOM 416 N LEU A 29 51.235 19.520 -5.774 1.00 0.00 N ATOM 417 CA LEU A 29 50.950 18.066 -5.592 1.00 0.00 C ATOM 418 C LEU A 29 51.927 17.157 -6.348 1.00 0.00 C ATOM 419 O LEU A 29 52.201 16.049 -5.939 1.00 0.00 O ATOM 420 CB LEU A 29 49.501 17.818 -6.057 1.00 0.00 C ATOM 421 CG LEU A 29 49.087 16.318 -5.911 1.00 0.00 C ATOM 422 CD1 LEU A 29 48.986 15.935 -4.414 1.00 0.00 C ATOM 423 CD2 LEU A 29 47.757 16.035 -6.632 1.00 0.00 C ATOM 0 H LEU A 29 50.417 20.086 -6.000 1.00 0.00 H new ATOM 0 HA LEU A 29 51.078 17.813 -4.540 1.00 0.00 H new ATOM 0 HB2 LEU A 29 48.822 18.440 -5.474 1.00 0.00 H new ATOM 0 HB3 LEU A 29 49.397 18.123 -7.098 1.00 0.00 H new ATOM 0 HG LEU A 29 49.857 15.706 -6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 29 48.697 14.888 -4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 29 49.953 16.087 -3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 29 48.237 16.561 -3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 29 47.495 14.984 -6.513 1.00 0.00 H new ATOM 0 HD22 LEU A 29 46.971 16.656 -6.202 1.00 0.00 H new ATOM 0 HD23 LEU A 29 47.862 16.265 -7.692 1.00 0.00 H new ATOM 435 N CYS A 30 52.422 17.670 -7.433 1.00 0.00 N ATOM 436 CA CYS A 30 53.392 16.916 -8.287 1.00 0.00 C ATOM 437 C CYS A 30 54.010 17.843 -9.341 1.00 0.00 C ATOM 438 O CYS A 30 53.515 18.926 -9.580 1.00 0.00 O ATOM 439 CB CYS A 30 52.661 15.743 -8.967 1.00 0.00 C ATOM 440 SG CYS A 30 53.649 14.736 -10.099 1.00 0.00 S ATOM 0 H CYS A 30 52.194 18.602 -7.778 1.00 0.00 H new ATOM 0 HA CYS A 30 54.197 16.528 -7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 30 52.260 15.092 -8.190 1.00 0.00 H new ATOM 0 HB3 CYS A 30 51.810 16.143 -9.518 1.00 0.00 H new ATOM 445 N ASP A 31 55.077 17.382 -9.944 1.00 0.00 N ATOM 446 CA ASP A 31 55.796 18.177 -10.993 1.00 0.00 C ATOM 447 C ASP A 31 55.937 17.453 -12.339 1.00 0.00 C ATOM 448 O ASP A 31 56.021 18.085 -13.375 1.00 0.00 O ATOM 449 CB ASP A 31 57.181 18.521 -10.431 1.00 0.00 C ATOM 450 CG ASP A 31 57.936 17.212 -10.101 1.00 0.00 C ATOM 451 OD1 ASP A 31 57.763 16.748 -8.985 1.00 0.00 O ATOM 452 OD2 ASP A 31 58.641 16.749 -10.982 1.00 0.00 O ATOM 0 H ASP A 31 55.490 16.470 -9.751 1.00 0.00 H new ATOM 0 HA ASP A 31 55.206 19.067 -11.209 1.00 0.00 H new ATOM 0 HB2 ASP A 31 57.745 19.107 -11.156 1.00 0.00 H new ATOM 0 HB3 ASP A 31 57.081 19.133 -9.535 1.00 0.00 H new ATOM 457 N LYS A 32 55.961 16.148 -12.264 1.00 0.00 N ATOM 458 CA LYS A 32 56.098 15.269 -13.475 1.00 0.00 C ATOM 459 C LYS A 32 55.169 15.657 -14.646 1.00 0.00 C ATOM 460 O LYS A 32 55.484 15.410 -15.793 1.00 0.00 O ATOM 461 CB LYS A 32 55.814 13.811 -13.043 1.00 0.00 C ATOM 462 CG LYS A 32 56.762 13.368 -11.892 1.00 0.00 C ATOM 463 CD LYS A 32 58.250 13.428 -12.319 1.00 0.00 C ATOM 464 CE LYS A 32 59.142 12.988 -11.143 1.00 0.00 C ATOM 465 NZ LYS A 32 58.818 11.590 -10.737 1.00 0.00 N ATOM 0 H LYS A 32 55.889 15.634 -11.386 1.00 0.00 H new ATOM 0 HA LYS A 32 57.113 15.392 -13.854 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.777 13.721 -12.718 1.00 0.00 H new ATOM 0 HB3 LYS A 32 55.939 13.145 -13.897 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.606 14.010 -11.025 1.00 0.00 H new ATOM 0 HG3 LYS A 32 56.512 12.352 -11.586 1.00 0.00 H new ATOM 0 HD2 LYS A 32 58.419 12.780 -13.179 1.00 0.00 H new ATOM 0 HD3 LYS A 32 58.510 14.441 -12.627 1.00 0.00 H new ATOM 0 HE2 LYS A 32 60.191 13.056 -11.430 1.00 0.00 H new ATOM 0 HE3 LYS A 32 58.998 13.661 -10.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 59.593 11.208 -10.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 57.938 11.585 -10.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 58.697 11.001 -11.586 1.00 0.00 H new ATOM 479 N LYS A 33 54.053 16.252 -14.310 1.00 0.00 N ATOM 480 CA LYS A 33 53.044 16.696 -15.326 1.00 0.00 C ATOM 481 C LYS A 33 52.186 17.794 -14.705 1.00 0.00 C ATOM 482 O LYS A 33 52.128 17.921 -13.497 1.00 0.00 O ATOM 483 CB LYS A 33 52.157 15.484 -15.742 1.00 0.00 C ATOM 484 CG LYS A 33 51.027 15.892 -16.713 1.00 0.00 C ATOM 485 CD LYS A 33 51.583 16.467 -18.038 1.00 0.00 C ATOM 486 CE LYS A 33 50.405 16.933 -18.910 1.00 0.00 C ATOM 487 NZ LYS A 33 49.639 18.000 -18.199 1.00 0.00 N ATOM 0 H LYS A 33 53.790 16.455 -13.346 1.00 0.00 H new ATOM 0 HA LYS A 33 53.543 17.081 -16.215 1.00 0.00 H new ATOM 0 HB2 LYS A 33 52.781 14.724 -16.213 1.00 0.00 H new ATOM 0 HB3 LYS A 33 51.722 15.032 -14.851 1.00 0.00 H new ATOM 0 HG2 LYS A 33 50.402 15.025 -16.928 1.00 0.00 H new ATOM 0 HG3 LYS A 33 50.388 16.635 -16.235 1.00 0.00 H new ATOM 0 HD2 LYS A 33 52.255 17.301 -17.835 1.00 0.00 H new ATOM 0 HD3 LYS A 33 52.165 15.710 -18.563 1.00 0.00 H new ATOM 0 HE2 LYS A 33 50.774 17.312 -19.863 1.00 0.00 H new ATOM 0 HE3 LYS A 33 49.751 16.090 -19.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 48.953 18.429 -18.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 49.134 17.585 -17.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 50.296 18.731 -17.859 1.00 0.00 H new ATOM 501 N CYS A 34 51.548 18.556 -15.559 1.00 0.00 N ATOM 502 CA CYS A 34 50.679 19.659 -15.078 1.00 0.00 C ATOM 503 C CYS A 34 49.172 19.442 -15.254 1.00 0.00 C ATOM 504 O CYS A 34 48.538 19.988 -16.138 1.00 0.00 O ATOM 505 CB CYS A 34 51.043 20.947 -15.786 1.00 0.00 C ATOM 506 SG CYS A 34 52.648 21.736 -15.508 1.00 0.00 S ATOM 0 H CYS A 34 51.596 18.456 -16.573 1.00 0.00 H new ATOM 0 HA CYS A 34 50.865 19.699 -14.005 1.00 0.00 H new ATOM 0 HB2 CYS A 34 50.960 20.758 -16.856 1.00 0.00 H new ATOM 0 HB3 CYS A 34 50.277 21.680 -15.531 1.00 0.00 H new ATOM 511 N ASN A 35 48.649 18.629 -14.382 1.00 0.00 N ATOM 512 CA ASN A 35 47.179 18.338 -14.427 1.00 0.00 C ATOM 513 C ASN A 35 46.639 19.452 -13.517 1.00 0.00 C ATOM 514 O ASN A 35 46.830 19.400 -12.315 1.00 0.00 O ATOM 515 CB ASN A 35 46.776 16.974 -13.781 1.00 0.00 C ATOM 516 CG ASN A 35 47.605 15.792 -14.301 1.00 0.00 C ATOM 517 OD1 ASN A 35 48.113 15.786 -15.404 1.00 0.00 O ATOM 518 ND2 ASN A 35 47.754 14.766 -13.503 1.00 0.00 N ATOM 0 H ASN A 35 49.166 18.153 -13.643 1.00 0.00 H new ATOM 0 HA ASN A 35 46.812 18.292 -15.452 1.00 0.00 H new ATOM 0 HB2 ASN A 35 46.892 17.043 -12.699 1.00 0.00 H new ATOM 0 HB3 ASN A 35 45.721 16.784 -13.977 1.00 0.00 H new ATOM 0 HD21 ASN A 35 48.298 13.958 -13.807 1.00 0.00 H new ATOM 0 HD22 ASN A 35 47.326 14.774 -12.577 1.00 0.00 H new ATOM 525 N GLN A 36 45.990 20.432 -14.095 1.00 0.00 N ATOM 526 CA GLN A 36 45.442 21.544 -13.261 1.00 0.00 C ATOM 527 C GLN A 36 44.133 21.051 -12.625 1.00 0.00 C ATOM 528 O GLN A 36 43.052 21.140 -13.173 1.00 0.00 O ATOM 529 CB GLN A 36 45.250 22.784 -14.191 1.00 0.00 C ATOM 530 CG GLN A 36 44.335 22.526 -15.414 1.00 0.00 C ATOM 531 CD GLN A 36 44.262 23.816 -16.242 1.00 0.00 C ATOM 532 OE1 GLN A 36 43.199 24.356 -16.483 1.00 0.00 O ATOM 533 NE2 GLN A 36 45.367 24.343 -16.693 1.00 0.00 N ATOM 0 H GLN A 36 45.817 20.510 -15.097 1.00 0.00 H new ATOM 0 HA GLN A 36 46.108 21.841 -12.451 1.00 0.00 H new ATOM 0 HB2 GLN A 36 44.832 23.602 -13.605 1.00 0.00 H new ATOM 0 HB3 GLN A 36 46.227 23.113 -14.545 1.00 0.00 H new ATOM 0 HG2 GLN A 36 44.730 21.709 -16.018 1.00 0.00 H new ATOM 0 HG3 GLN A 36 43.339 22.228 -15.087 1.00 0.00 H new ATOM 0 HE21 GLN A 36 46.263 23.897 -16.495 1.00 0.00 H new ATOM 0 HE22 GLN A 36 45.335 25.201 -17.243 1.00 0.00 H new ATOM 542 N ARG A 37 44.319 20.527 -11.440 1.00 0.00 N ATOM 543 CA ARG A 37 43.191 19.970 -10.629 1.00 0.00 C ATOM 544 C ARG A 37 43.647 19.687 -9.191 1.00 0.00 C ATOM 545 O ARG A 37 44.751 20.024 -8.817 1.00 0.00 O ATOM 546 CB ARG A 37 42.711 18.654 -11.282 1.00 0.00 C ATOM 547 CG ARG A 37 43.933 17.691 -11.403 1.00 0.00 C ATOM 548 CD ARG A 37 43.520 16.338 -12.001 1.00 0.00 C ATOM 549 NE ARG A 37 42.493 15.710 -11.115 1.00 0.00 N ATOM 550 CZ ARG A 37 42.786 15.220 -9.934 1.00 0.00 C ATOM 551 NH1 ARG A 37 44.008 15.261 -9.475 1.00 0.00 N ATOM 552 NH2 ARG A 37 41.818 14.696 -9.234 1.00 0.00 N ATOM 0 H ARG A 37 45.231 20.460 -10.988 1.00 0.00 H new ATOM 0 HA ARG A 37 42.380 20.697 -10.599 1.00 0.00 H new ATOM 0 HB2 ARG A 37 41.925 18.196 -10.681 1.00 0.00 H new ATOM 0 HB3 ARG A 37 42.285 18.852 -12.266 1.00 0.00 H new ATOM 0 HG2 ARG A 37 44.699 18.149 -12.029 1.00 0.00 H new ATOM 0 HG3 ARG A 37 44.376 17.536 -10.419 1.00 0.00 H new ATOM 0 HD2 ARG A 37 43.118 16.476 -13.005 1.00 0.00 H new ATOM 0 HD3 ARG A 37 44.388 15.686 -12.093 1.00 0.00 H new ATOM 0 HE ARG A 37 41.528 15.661 -11.441 1.00 0.00 H new ATOM 0 HH11 ARG A 37 44.750 15.678 -10.037 1.00 0.00 H new ATOM 0 HH12 ARG A 37 44.220 14.876 -8.555 1.00 0.00 H new ATOM 0 HH21 ARG A 37 40.870 14.677 -9.609 1.00 0.00 H new ATOM 0 HH22 ARG A 37 42.009 14.305 -8.311 1.00 0.00 H new ATOM 566 N CYS A 38 42.755 19.065 -8.456 1.00 0.00 N ATOM 567 CA CYS A 38 42.977 18.679 -7.019 1.00 0.00 C ATOM 568 C CYS A 38 44.442 18.431 -6.645 1.00 0.00 C ATOM 569 O CYS A 38 45.174 17.792 -7.376 1.00 0.00 O ATOM 570 CB CYS A 38 42.188 17.418 -6.739 1.00 0.00 C ATOM 571 SG CYS A 38 42.336 16.555 -5.160 1.00 0.00 S ATOM 0 H CYS A 38 41.837 18.796 -8.810 1.00 0.00 H new ATOM 0 HA CYS A 38 42.648 19.525 -6.416 1.00 0.00 H new ATOM 0 HB2 CYS A 38 41.135 17.666 -6.869 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.445 16.701 -7.519 1.00 0.00 H new ATOM 576 N GLY A 39 44.802 18.953 -5.505 1.00 0.00 N ATOM 577 CA GLY A 39 46.199 18.798 -5.004 1.00 0.00 C ATOM 578 C GLY A 39 46.496 19.734 -3.847 1.00 0.00 C ATOM 579 O GLY A 39 45.862 20.764 -3.719 1.00 0.00 O ATOM 0 H GLY A 39 44.183 19.485 -4.893 1.00 0.00 H new ATOM 0 HA2 GLY A 39 46.358 17.767 -4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 39 46.899 18.993 -5.816 1.00 0.00 H new ATOM 583 N CYS A 40 47.455 19.344 -3.037 1.00 0.00 N ATOM 584 CA CYS A 40 47.835 20.182 -1.865 1.00 0.00 C ATOM 585 C CYS A 40 48.092 21.620 -2.258 1.00 0.00 C ATOM 586 O CYS A 40 48.548 21.911 -3.346 1.00 0.00 O ATOM 587 CB CYS A 40 49.096 19.641 -1.193 1.00 0.00 C ATOM 588 SG CYS A 40 48.991 18.032 -0.381 1.00 0.00 S ATOM 0 H CYS A 40 47.988 18.480 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 40 46.992 20.143 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 40 49.880 19.585 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 40 49.420 20.371 -0.451 1.00 0.00 H new ATOM 593 N ILE A 41 47.786 22.469 -1.319 1.00 0.00 N ATOM 594 CA ILE A 41 47.958 23.932 -1.510 1.00 0.00 C ATOM 595 C ILE A 41 49.448 24.187 -1.795 1.00 0.00 C ATOM 596 O ILE A 41 50.293 23.369 -1.485 1.00 0.00 O ATOM 597 CB ILE A 41 47.539 24.683 -0.220 1.00 0.00 C ATOM 598 CG1 ILE A 41 46.269 24.064 0.454 1.00 0.00 C ATOM 599 CG2 ILE A 41 47.211 26.142 -0.609 1.00 0.00 C ATOM 600 CD1 ILE A 41 45.055 23.986 -0.479 1.00 0.00 C ATOM 0 H ILE A 41 47.416 22.202 -0.407 1.00 0.00 H new ATOM 0 HA ILE A 41 47.339 24.288 -2.334 1.00 0.00 H new ATOM 0 HB ILE A 41 48.361 24.613 0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 41 46.509 23.062 0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 41 46.006 24.658 1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 41 46.912 26.697 0.280 1.00 0.00 H new ATOM 0 HG22 ILE A 41 48.093 26.608 -1.049 1.00 0.00 H new ATOM 0 HG23 ILE A 41 46.397 26.151 -1.333 1.00 0.00 H new ATOM 0 HD11 ILE A 41 44.213 23.547 0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 41 44.789 24.988 -0.815 1.00 0.00 H new ATOM 0 HD13 ILE A 41 45.299 23.367 -1.343 1.00 0.00 H new ATOM 612 N SER A 42 49.722 25.320 -2.379 1.00 0.00 N ATOM 613 CA SER A 42 51.135 25.672 -2.703 1.00 0.00 C ATOM 614 C SER A 42 51.900 26.007 -1.414 1.00 0.00 C ATOM 615 O SER A 42 51.848 27.109 -0.900 1.00 0.00 O ATOM 616 CB SER A 42 51.121 26.869 -3.688 1.00 0.00 C ATOM 617 OG SER A 42 50.411 27.903 -3.020 1.00 0.00 O ATOM 0 H SER A 42 49.029 26.019 -2.647 1.00 0.00 H new ATOM 0 HA SER A 42 51.646 24.831 -3.172 1.00 0.00 H new ATOM 0 HB2 SER A 42 52.134 27.185 -3.935 1.00 0.00 H new ATOM 0 HB3 SER A 42 50.633 26.600 -4.625 1.00 0.00 H new ATOM 0 HG SER A 42 50.669 27.919 -2.075 1.00 0.00 H new ATOM 623 N GLY A 43 52.589 25.002 -0.941 1.00 0.00 N ATOM 624 CA GLY A 43 53.402 25.117 0.307 1.00 0.00 C ATOM 625 C GLY A 43 53.046 23.983 1.275 1.00 0.00 C ATOM 626 O GLY A 43 53.779 23.737 2.213 1.00 0.00 O ATOM 0 H GLY A 43 52.623 24.082 -1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 43 54.464 25.078 0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 43 53.219 26.081 0.781 1.00 0.00 H new ATOM 630 N THR A 44 51.938 23.326 1.022 1.00 0.00 N ATOM 631 CA THR A 44 51.486 22.200 1.893 1.00 0.00 C ATOM 632 C THR A 44 51.752 20.862 1.216 1.00 0.00 C ATOM 633 O THR A 44 51.800 20.758 0.005 1.00 0.00 O ATOM 634 CB THR A 44 49.967 22.314 2.190 1.00 0.00 C ATOM 635 OG1 THR A 44 49.286 22.285 0.942 1.00 0.00 O ATOM 636 CG2 THR A 44 49.617 23.670 2.784 1.00 0.00 C ATOM 0 H THR A 44 51.320 23.528 0.236 1.00 0.00 H new ATOM 0 HA THR A 44 52.046 22.257 2.827 1.00 0.00 H new ATOM 0 HB THR A 44 49.695 21.510 2.874 1.00 0.00 H new ATOM 0 HG1 THR A 44 49.879 22.620 0.238 1.00 0.00 H new ATOM 0 HG21 THR A 44 48.546 23.716 2.980 1.00 0.00 H new ATOM 0 HG22 THR A 44 50.163 23.810 3.717 1.00 0.00 H new ATOM 0 HG23 THR A 44 49.891 24.457 2.081 1.00 0.00 H new ATOM 644 N VAL A 45 51.912 19.887 2.065 1.00 0.00 N ATOM 645 CA VAL A 45 52.180 18.484 1.633 1.00 0.00 C ATOM 646 C VAL A 45 51.213 17.477 2.257 1.00 0.00 C ATOM 647 O VAL A 45 51.009 17.451 3.454 1.00 0.00 O ATOM 648 CB VAL A 45 53.624 18.055 2.008 1.00 0.00 C ATOM 649 CG1 VAL A 45 54.635 18.793 1.160 1.00 0.00 C ATOM 650 CG2 VAL A 45 53.977 18.375 3.466 1.00 0.00 C ATOM 0 H VAL A 45 51.867 20.008 3.077 1.00 0.00 H new ATOM 0 HA VAL A 45 52.044 18.478 0.552 1.00 0.00 H new ATOM 0 HB VAL A 45 53.659 16.978 1.844 1.00 0.00 H new ATOM 0 HG11 VAL A 45 55.641 18.479 1.438 1.00 0.00 H new ATOM 0 HG12 VAL A 45 54.462 18.567 0.108 1.00 0.00 H new ATOM 0 HG13 VAL A 45 54.532 19.866 1.322 1.00 0.00 H new ATOM 0 HG21 VAL A 45 54.998 18.053 3.672 1.00 0.00 H new ATOM 0 HG22 VAL A 45 53.894 19.449 3.633 1.00 0.00 H new ATOM 0 HG23 VAL A 45 53.290 17.850 4.130 1.00 0.00 H new ATOM 660 N LEU A 46 50.658 16.677 1.385 1.00 0.00 N ATOM 661 CA LEU A 46 49.680 15.613 1.756 1.00 0.00 C ATOM 662 C LEU A 46 50.322 14.676 2.799 1.00 0.00 C ATOM 663 O LEU A 46 51.084 13.810 2.424 1.00 0.00 O ATOM 664 CB LEU A 46 49.309 14.853 0.452 1.00 0.00 C ATOM 665 CG LEU A 46 48.241 13.748 0.670 1.00 0.00 C ATOM 666 CD1 LEU A 46 46.895 14.396 1.054 1.00 0.00 C ATOM 667 CD2 LEU A 46 48.072 12.930 -0.627 1.00 0.00 C ATOM 0 H LEU A 46 50.853 16.722 0.385 1.00 0.00 H new ATOM 0 HA LEU A 46 48.777 16.029 2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 46 48.939 15.567 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 46 50.209 14.402 0.034 1.00 0.00 H new ATOM 0 HG LEU A 46 48.564 13.087 1.474 1.00 0.00 H new ATOM 0 HD11 LEU A 46 46.147 13.618 1.206 1.00 0.00 H new ATOM 0 HD12 LEU A 46 47.016 14.968 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 46 46.570 15.060 0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 46 47.322 12.154 -0.473 1.00 0.00 H new ATOM 0 HD22 LEU A 46 47.752 13.589 -1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 46 49.023 12.468 -0.892 1.00 0.00 H new ATOM 679 N LYS A 47 49.990 14.896 4.052 1.00 0.00 N ATOM 680 CA LYS A 47 50.503 14.096 5.219 1.00 0.00 C ATOM 681 C LYS A 47 51.411 12.918 4.896 1.00 0.00 C ATOM 682 O LYS A 47 52.593 12.931 5.179 1.00 0.00 O ATOM 683 CB LYS A 47 49.303 13.556 6.023 1.00 0.00 C ATOM 684 CG LYS A 47 48.583 14.606 6.828 1.00 0.00 C ATOM 685 CD LYS A 47 49.473 15.114 7.984 1.00 0.00 C ATOM 686 CE LYS A 47 48.667 16.099 8.832 1.00 0.00 C ATOM 687 NZ LYS A 47 49.505 16.617 9.949 1.00 0.00 N ATOM 0 H LYS A 47 49.348 15.640 4.327 1.00 0.00 H new ATOM 0 HA LYS A 47 51.124 14.800 5.773 1.00 0.00 H new ATOM 0 HB2 LYS A 47 48.596 13.093 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 47 49.652 12.773 6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.306 15.440 6.183 1.00 0.00 H new ATOM 0 HG3 LYS A 47 47.658 14.193 7.229 1.00 0.00 H new ATOM 0 HD2 LYS A 47 49.810 14.277 8.596 1.00 0.00 H new ATOM 0 HD3 LYS A 47 50.365 15.599 7.588 1.00 0.00 H new ATOM 0 HE2 LYS A 47 48.321 16.926 8.212 1.00 0.00 H new ATOM 0 HE3 LYS A 47 47.780 15.607 9.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 49.179 17.568 10.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 49.424 15.981 10.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 50.498 16.665 9.645 1.00 0.00 H new ATOM 701 N SER A 48 50.785 11.941 4.299 1.00 0.00 N ATOM 702 CA SER A 48 51.504 10.701 3.909 1.00 0.00 C ATOM 703 C SER A 48 51.454 10.465 2.411 1.00 0.00 C ATOM 704 O SER A 48 50.775 11.178 1.697 1.00 0.00 O ATOM 705 CB SER A 48 50.874 9.508 4.653 1.00 0.00 C ATOM 706 OG SER A 48 51.031 9.832 6.027 1.00 0.00 O ATOM 0 H SER A 48 49.793 11.952 4.063 1.00 0.00 H new ATOM 0 HA SER A 48 52.553 10.809 4.183 1.00 0.00 H new ATOM 0 HB2 SER A 48 49.823 9.385 4.390 1.00 0.00 H new ATOM 0 HB3 SER A 48 51.376 8.573 4.404 1.00 0.00 H new ATOM 0 HG SER A 48 50.650 9.116 6.577 1.00 0.00 H new ATOM 712 N LYS A 49 52.191 9.452 2.017 1.00 0.00 N ATOM 713 CA LYS A 49 52.316 9.011 0.590 1.00 0.00 C ATOM 714 C LYS A 49 50.998 9.137 -0.193 1.00 0.00 C ATOM 715 O LYS A 49 51.006 9.348 -1.391 1.00 0.00 O ATOM 716 CB LYS A 49 52.804 7.542 0.582 1.00 0.00 C ATOM 717 CG LYS A 49 52.996 7.003 -0.864 1.00 0.00 C ATOM 718 CD LYS A 49 54.064 7.833 -1.628 1.00 0.00 C ATOM 719 CE LYS A 49 54.215 7.294 -3.061 1.00 0.00 C ATOM 720 NZ LYS A 49 52.922 7.420 -3.794 1.00 0.00 N ATOM 0 H LYS A 49 52.739 8.885 2.664 1.00 0.00 H new ATOM 0 HA LYS A 49 53.030 9.665 0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 49 53.747 7.470 1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 49 52.083 6.917 1.110 1.00 0.00 H new ATOM 0 HG2 LYS A 49 53.299 5.957 -0.829 1.00 0.00 H new ATOM 0 HG3 LYS A 49 52.048 7.042 -1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 49 53.772 8.883 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 49 55.020 7.780 -1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 49 54.995 7.846 -3.585 1.00 0.00 H new ATOM 0 HE3 LYS A 49 54.527 6.250 -3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 53.099 7.383 -4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 52.292 6.639 -3.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 52.473 8.327 -3.553 1.00 0.00 H new ATOM 734 N ASP A 50 49.911 9.007 0.527 1.00 0.00 N ATOM 735 CA ASP A 50 48.562 9.107 -0.108 1.00 0.00 C ATOM 736 C ASP A 50 47.482 9.286 0.978 1.00 0.00 C ATOM 737 O ASP A 50 46.575 8.488 1.116 1.00 0.00 O ATOM 738 CB ASP A 50 48.322 7.811 -0.942 1.00 0.00 C ATOM 739 CG ASP A 50 46.972 7.893 -1.682 1.00 0.00 C ATOM 740 OD1 ASP A 50 46.882 8.749 -2.548 1.00 0.00 O ATOM 741 OD2 ASP A 50 46.108 7.100 -1.344 1.00 0.00 O ATOM 0 H ASP A 50 49.901 8.835 1.532 1.00 0.00 H new ATOM 0 HA ASP A 50 48.508 9.974 -0.767 1.00 0.00 H new ATOM 0 HB2 ASP A 50 49.131 7.678 -1.661 1.00 0.00 H new ATOM 0 HB3 ASP A 50 48.332 6.941 -0.286 1.00 0.00 H new ATOM 746 N SER A 51 47.624 10.351 1.729 1.00 0.00 N ATOM 747 CA SER A 51 46.648 10.657 2.824 1.00 0.00 C ATOM 748 C SER A 51 45.459 11.442 2.216 1.00 0.00 C ATOM 749 O SER A 51 45.171 11.297 1.043 1.00 0.00 O ATOM 750 CB SER A 51 47.423 11.468 3.883 1.00 0.00 C ATOM 751 OG SER A 51 46.551 11.654 4.990 1.00 0.00 O ATOM 0 H SER A 51 48.381 11.028 1.630 1.00 0.00 H new ATOM 0 HA SER A 51 46.232 9.766 3.294 1.00 0.00 H new ATOM 0 HB2 SER A 51 48.325 10.939 4.189 1.00 0.00 H new ATOM 0 HB3 SER A 51 47.739 12.429 3.477 1.00 0.00 H new ATOM 0 HG SER A 51 47.055 11.551 5.824 1.00 0.00 H new ATOM 757 N SER A 52 44.805 12.244 3.021 1.00 0.00 N ATOM 758 CA SER A 52 43.637 13.065 2.565 1.00 0.00 C ATOM 759 C SER A 52 43.716 14.490 3.149 1.00 0.00 C ATOM 760 O SER A 52 42.788 15.264 3.017 1.00 0.00 O ATOM 761 CB SER A 52 42.343 12.362 3.025 1.00 0.00 C ATOM 762 OG SER A 52 42.447 12.301 4.442 1.00 0.00 O ATOM 0 H SER A 52 45.040 12.367 4.006 1.00 0.00 H new ATOM 0 HA SER A 52 43.646 13.153 1.479 1.00 0.00 H new ATOM 0 HB2 SER A 52 41.459 12.920 2.717 1.00 0.00 H new ATOM 0 HB3 SER A 52 42.258 11.366 2.591 1.00 0.00 H new ATOM 0 HG SER A 52 41.651 11.864 4.810 1.00 0.00 H new ATOM 768 N GLU A 53 44.827 14.790 3.780 1.00 0.00 N ATOM 769 CA GLU A 53 45.035 16.140 4.394 1.00 0.00 C ATOM 770 C GLU A 53 46.462 16.599 4.112 1.00 0.00 C ATOM 771 O GLU A 53 47.369 15.793 4.102 1.00 0.00 O ATOM 772 CB GLU A 53 44.795 16.045 5.916 1.00 0.00 C ATOM 773 CG GLU A 53 44.972 17.439 6.567 1.00 0.00 C ATOM 774 CD GLU A 53 44.732 17.332 8.082 1.00 0.00 C ATOM 775 OE1 GLU A 53 43.567 17.305 8.449 1.00 0.00 O ATOM 776 OE2 GLU A 53 45.725 17.284 8.790 1.00 0.00 O ATOM 0 H GLU A 53 45.610 14.146 3.897 1.00 0.00 H new ATOM 0 HA GLU A 53 44.337 16.861 3.968 1.00 0.00 H new ATOM 0 HB2 GLU A 53 43.791 15.668 6.112 1.00 0.00 H new ATOM 0 HB3 GLU A 53 45.494 15.336 6.359 1.00 0.00 H new ATOM 0 HG2 GLU A 53 45.975 17.818 6.373 1.00 0.00 H new ATOM 0 HG3 GLU A 53 44.272 18.149 6.127 1.00 0.00 H new ATOM 783 N CYS A 54 46.606 17.884 3.895 1.00 0.00 N ATOM 784 CA CYS A 54 47.946 18.474 3.604 1.00 0.00 C ATOM 785 C CYS A 54 48.317 19.485 4.700 1.00 0.00 C ATOM 786 O CYS A 54 47.470 20.165 5.246 1.00 0.00 O ATOM 787 CB CYS A 54 47.899 19.183 2.252 1.00 0.00 C ATOM 788 SG CYS A 54 47.361 18.255 0.793 1.00 0.00 S ATOM 0 H CYS A 54 45.839 18.557 3.908 1.00 0.00 H new ATOM 0 HA CYS A 54 48.694 17.682 3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.240 20.045 2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 54 48.898 19.568 2.047 1.00 0.00 H new ATOM 793 N VAL A 55 49.594 19.536 4.970 1.00 0.00 N ATOM 794 CA VAL A 55 50.187 20.447 6.001 1.00 0.00 C ATOM 795 C VAL A 55 51.576 20.864 5.543 1.00 0.00 C ATOM 796 O VAL A 55 52.270 20.059 4.962 1.00 0.00 O ATOM 797 CB VAL A 55 50.305 19.717 7.373 1.00 0.00 C ATOM 798 CG1 VAL A 55 48.899 19.491 7.966 1.00 0.00 C ATOM 799 CG2 VAL A 55 50.975 18.331 7.189 1.00 0.00 C ATOM 0 H VAL A 55 50.285 18.955 4.495 1.00 0.00 H new ATOM 0 HA VAL A 55 49.543 21.318 6.119 1.00 0.00 H new ATOM 0 HB VAL A 55 50.906 20.337 8.039 1.00 0.00 H new ATOM 0 HG11 VAL A 55 48.986 18.980 8.925 1.00 0.00 H new ATOM 0 HG12 VAL A 55 48.406 20.452 8.110 1.00 0.00 H new ATOM 0 HG13 VAL A 55 48.310 18.880 7.282 1.00 0.00 H new ATOM 0 HG21 VAL A 55 51.051 17.832 8.155 1.00 0.00 H new ATOM 0 HG22 VAL A 55 50.374 17.723 6.513 1.00 0.00 H new ATOM 0 HG23 VAL A 55 51.972 18.462 6.769 1.00 0.00 H new ATOM 809 N HIS A 56 51.953 22.089 5.808 1.00 0.00 N ATOM 810 CA HIS A 56 53.309 22.571 5.392 1.00 0.00 C ATOM 811 C HIS A 56 54.426 21.653 5.929 1.00 0.00 C ATOM 812 O HIS A 56 54.210 20.936 6.885 1.00 0.00 O ATOM 813 CB HIS A 56 53.504 24.006 5.918 1.00 0.00 C ATOM 814 CG HIS A 56 52.501 24.932 5.222 1.00 0.00 C ATOM 815 ND1 HIS A 56 52.735 25.569 4.123 1.00 0.00 N ATOM 816 CD2 HIS A 56 51.208 25.295 5.556 1.00 0.00 C ATOM 817 CE1 HIS A 56 51.696 26.266 3.790 1.00 0.00 C ATOM 818 NE2 HIS A 56 50.723 26.125 4.654 1.00 0.00 N ATOM 0 H HIS A 56 51.381 22.779 6.295 1.00 0.00 H new ATOM 0 HA HIS A 56 53.370 22.555 4.304 1.00 0.00 H new ATOM 0 HB2 HIS A 56 53.357 24.035 6.998 1.00 0.00 H new ATOM 0 HB3 HIS A 56 54.523 24.342 5.726 1.00 0.00 H new ATOM 0 HD1 HIS A 56 53.608 25.529 3.596 1.00 0.00 H new ATOM 0 HD2 HIS A 56 50.674 24.949 6.429 1.00 0.00 H new ATOM 0 HE1 HIS A 56 51.639 26.887 2.908 1.00 0.00 H new ATOM 826 N PRO A 57 55.582 21.692 5.302 1.00 0.00 N ATOM 827 CA PRO A 57 56.760 20.933 5.772 1.00 0.00 C ATOM 828 C PRO A 57 57.104 21.257 7.235 1.00 0.00 C ATOM 829 O PRO A 57 57.543 20.394 7.969 1.00 0.00 O ATOM 830 CB PRO A 57 57.888 21.394 4.819 1.00 0.00 C ATOM 831 CG PRO A 57 57.382 22.638 4.185 1.00 0.00 C ATOM 832 CD PRO A 57 55.907 22.452 4.078 1.00 0.00 C ATOM 0 HA PRO A 57 56.596 19.856 5.753 1.00 0.00 H new ATOM 0 HB2 PRO A 57 58.813 21.579 5.365 1.00 0.00 H new ATOM 0 HB3 PRO A 57 58.107 20.632 4.071 1.00 0.00 H new ATOM 0 HG2 PRO A 57 57.626 23.514 4.787 1.00 0.00 H new ATOM 0 HG3 PRO A 57 57.832 22.791 3.204 1.00 0.00 H new ATOM 0 HD2 PRO A 57 55.381 23.406 4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 57 55.633 21.903 3.177 1.00 0.00 H new ATOM 840 N SER A 58 56.876 22.498 7.585 1.00 0.00 N ATOM 841 CA SER A 58 57.150 22.994 8.971 1.00 0.00 C ATOM 842 C SER A 58 56.103 22.502 9.989 1.00 0.00 C ATOM 843 O SER A 58 56.286 22.655 11.181 1.00 0.00 O ATOM 844 CB SER A 58 57.166 24.533 8.935 1.00 0.00 C ATOM 845 OG SER A 58 55.872 24.896 8.469 1.00 0.00 O ATOM 0 H SER A 58 56.502 23.206 6.953 1.00 0.00 H new ATOM 0 HA SER A 58 58.113 22.600 9.297 1.00 0.00 H new ATOM 0 HB2 SER A 58 57.363 24.950 9.923 1.00 0.00 H new ATOM 0 HB3 SER A 58 57.945 24.906 8.270 1.00 0.00 H new ATOM 0 HG SER A 58 55.804 25.872 8.420 1.00 0.00 H new ATOM 851 N LYS A 59 55.043 21.925 9.481 1.00 0.00 N ATOM 852 CA LYS A 59 53.938 21.398 10.343 1.00 0.00 C ATOM 853 C LYS A 59 54.011 19.881 10.459 1.00 0.00 C ATOM 854 O LYS A 59 53.758 19.336 11.516 1.00 0.00 O ATOM 855 CB LYS A 59 52.592 21.778 9.740 1.00 0.00 C ATOM 856 CG LYS A 59 52.425 23.299 9.720 1.00 0.00 C ATOM 857 CD LYS A 59 51.053 23.601 9.100 1.00 0.00 C ATOM 858 CE LYS A 59 50.815 25.123 9.073 1.00 0.00 C ATOM 859 NZ LYS A 59 50.833 25.674 10.457 1.00 0.00 N ATOM 0 H LYS A 59 54.893 21.794 8.481 1.00 0.00 H new ATOM 0 HA LYS A 59 54.046 21.835 11.336 1.00 0.00 H new ATOM 0 HB2 LYS A 59 52.517 21.384 8.726 1.00 0.00 H new ATOM 0 HB3 LYS A 59 51.787 21.325 10.318 1.00 0.00 H new ATOM 0 HG2 LYS A 59 52.488 23.706 10.729 1.00 0.00 H new ATOM 0 HG3 LYS A 59 53.220 23.765 9.138 1.00 0.00 H new ATOM 0 HD2 LYS A 59 51.005 23.198 8.088 1.00 0.00 H new ATOM 0 HD3 LYS A 59 50.268 23.111 9.676 1.00 0.00 H new ATOM 0 HE2 LYS A 59 51.584 25.608 8.471 1.00 0.00 H new ATOM 0 HE3 LYS A 59 49.857 25.340 8.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 50.366 26.603 10.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 50.329 25.026 11.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 51.817 25.778 10.776 1.00 0.00 H new ATOM 873 N CYS A 60 54.352 19.253 9.360 1.00 0.00 N ATOM 874 CA CYS A 60 54.464 17.764 9.328 1.00 0.00 C ATOM 875 C CYS A 60 55.224 17.196 10.549 1.00 0.00 C ATOM 876 O CYS A 60 54.697 16.262 11.129 1.00 0.00 O ATOM 877 CB CYS A 60 55.195 17.342 8.045 1.00 0.00 C ATOM 878 SG CYS A 60 54.403 17.458 6.425 1.00 0.00 S ATOM 879 OXT CYS A 60 56.285 17.733 10.830 1.00 0.00 O ATOM 0 H CYS A 60 54.559 19.715 8.475 1.00 0.00 H new ATOM 0 HA CYS A 60 53.451 17.361 9.356 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.110 17.932 7.993 1.00 0.00 H new ATOM 0 HB3 CYS A 60 55.493 16.302 8.178 1.00 0.00 H new