USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 426 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 24 TYR OH : rot 0:sc= -0.974 USER MOD Set 1.2: A 26 ASN : amide:sc= -1.01! C(o=-2!,f=-9.4!) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0129 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0186 USER MOD Single : A 15 SER OG : rot -46:sc= 0.279 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00511 USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= -0.203 (180deg=-0.895) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 33:sc= -1.61! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -102:sc= 0.506 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 43 ASN : amide:sc= -1.62! C(o=-1.6!,f=-6.8!) USER MOD Single : A 45 ASN : amide:sc= 0.788 K(o=0.79,f=-0.2) USER MOD Single : A 46 ASN : amide:sc= -1.7! C(o=-1.7!,f=-4.7!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 2.285 -9.706 -4.750 1.00 22.10 N ATOM 59 CA PRO A 4 2.713 -8.806 -5.813 1.00 61.55 C ATOM 60 C PRO A 4 3.979 -8.091 -5.284 1.00 43.13 C ATOM 61 O PRO A 4 3.973 -7.610 -4.140 1.00 41.33 O ATOM 62 CB PRO A 4 1.535 -7.826 -5.946 1.00 23.12 C ATOM 63 CG PRO A 4 0.555 -8.192 -4.859 1.00 10.22 C ATOM 64 CD PRO A 4 1.276 -9.091 -3.896 1.00 30.22 C ATOM 0 HA PRO A 4 2.947 -9.274 -6.769 1.00 61.55 H new ATOM 0 HB2 PRO A 4 1.872 -6.795 -5.835 1.00 23.12 H new ATOM 0 HB3 PRO A 4 1.072 -7.906 -6.930 1.00 23.12 H new ATOM 0 HG2 PRO A 4 0.191 -7.298 -4.352 1.00 10.22 H new ATOM 0 HG3 PRO A 4 -0.315 -8.697 -5.279 1.00 10.22 H new ATOM 0 HD2 PRO A 4 1.723 -8.532 -3.074 1.00 30.22 H new ATOM 0 HD3 PRO A 4 0.610 -9.832 -3.453 1.00 30.22 H new ATOM 72 N SER A 5 5.072 -8.032 -6.057 1.00 72.21 N ATOM 73 CA SER A 5 6.297 -7.354 -5.643 1.00 3.41 C ATOM 74 C SER A 5 5.979 -5.889 -5.376 1.00 44.52 C ATOM 75 O SER A 5 6.441 -5.297 -4.427 1.00 24.51 O ATOM 76 CB SER A 5 7.333 -7.503 -6.754 1.00 74.33 C ATOM 77 OG SER A 5 6.773 -7.130 -8.005 1.00 65.45 O ATOM 0 H SER A 5 5.127 -8.454 -6.984 1.00 72.21 H new ATOM 0 HA SER A 5 6.700 -7.791 -4.730 1.00 3.41 H new ATOM 0 HB2 SER A 5 8.201 -6.881 -6.537 1.00 74.33 H new ATOM 0 HB3 SER A 5 7.683 -8.534 -6.798 1.00 74.33 H new ATOM 0 HG SER A 5 7.448 -7.229 -8.708 1.00 65.45 H new ATOM 83 N LEU A 6 5.218 -5.323 -6.346 1.00 63.22 N ATOM 84 CA LEU A 6 4.585 -3.972 -6.063 1.00 73.04 C ATOM 85 C LEU A 6 3.801 -3.734 -4.724 1.00 71.11 C ATOM 86 O LEU A 6 3.103 -2.746 -4.589 1.00 3.15 O ATOM 87 CB LEU A 6 3.840 -3.430 -7.275 1.00 33.13 C ATOM 88 CG LEU A 6 4.688 -3.226 -8.530 1.00 43.41 C ATOM 89 CD1 LEU A 6 3.851 -2.635 -9.650 1.00 40.12 C ATOM 90 CD2 LEU A 6 5.891 -2.342 -8.227 1.00 44.41 C ATOM 0 H LEU A 6 5.026 -5.725 -7.264 1.00 63.22 H new ATOM 0 HA LEU A 6 5.476 -3.377 -5.861 1.00 73.04 H new ATOM 0 HB2 LEU A 6 3.026 -4.114 -7.515 1.00 33.13 H new ATOM 0 HB3 LEU A 6 3.387 -2.476 -7.005 1.00 33.13 H new ATOM 0 HG LEU A 6 5.056 -4.198 -8.858 1.00 43.41 H new ATOM 0 HD11 LEU A 6 4.472 -2.497 -10.535 1.00 40.12 H new ATOM 0 HD12 LEU A 6 3.029 -3.311 -9.886 1.00 40.12 H new ATOM 0 HD13 LEU A 6 3.450 -1.672 -9.335 1.00 40.12 H new ATOM 0 HD21 LEU A 6 6.482 -2.209 -9.133 1.00 44.41 H new ATOM 0 HD22 LEU A 6 5.548 -1.370 -7.871 1.00 44.41 H new ATOM 0 HD23 LEU A 6 6.505 -2.813 -7.459 1.00 44.41 H new ATOM 102 N CYS A 7 3.900 -4.656 -3.806 1.00 35.11 N ATOM 103 CA CYS A 7 3.321 -4.550 -2.487 1.00 22.11 C ATOM 104 C CYS A 7 4.444 -4.537 -1.429 1.00 24.04 C ATOM 105 O CYS A 7 4.265 -4.093 -0.295 1.00 44.23 O ATOM 106 CB CYS A 7 2.466 -5.791 -2.289 1.00 60.42 C ATOM 107 SG CYS A 7 1.647 -5.930 -0.699 1.00 10.11 S ATOM 0 H CYS A 7 4.401 -5.531 -3.956 1.00 35.11 H new ATOM 0 HA CYS A 7 2.734 -3.637 -2.386 1.00 22.11 H new ATOM 0 HB2 CYS A 7 1.707 -5.814 -3.071 1.00 60.42 H new ATOM 0 HB3 CYS A 7 3.096 -6.669 -2.430 1.00 60.42 H new ATOM 112 N ASP A 8 5.611 -4.994 -1.845 1.00 53.21 N ATOM 113 CA ASP A 8 6.762 -5.218 -0.964 1.00 41.01 C ATOM 114 C ASP A 8 7.549 -3.935 -0.745 1.00 10.22 C ATOM 115 O ASP A 8 8.278 -3.795 0.240 1.00 32.41 O ATOM 116 CB ASP A 8 7.644 -6.294 -1.629 1.00 64.33 C ATOM 117 CG ASP A 8 8.913 -6.637 -0.888 1.00 61.41 C ATOM 118 OD1 ASP A 8 8.839 -7.229 0.217 1.00 23.15 O ATOM 119 OD2 ASP A 8 10.017 -6.409 -1.443 1.00 23.02 O ATOM 0 H ASP A 8 5.797 -5.227 -2.820 1.00 53.21 H new ATOM 0 HA ASP A 8 6.425 -5.548 0.019 1.00 41.01 H new ATOM 0 HB2 ASP A 8 7.054 -7.203 -1.745 1.00 64.33 H new ATOM 0 HB3 ASP A 8 7.908 -5.955 -2.631 1.00 64.33 H new ATOM 124 N LEU A 9 7.383 -3.007 -1.675 1.00 70.24 N ATOM 125 CA LEU A 9 8.037 -1.699 -1.583 1.00 21.22 C ATOM 126 C LEU A 9 7.528 -0.944 -0.362 1.00 61.34 C ATOM 127 O LEU A 9 6.322 -0.908 -0.120 1.00 32.01 O ATOM 128 CB LEU A 9 7.764 -0.828 -2.832 1.00 15.34 C ATOM 129 CG LEU A 9 8.438 -1.214 -4.155 1.00 74.34 C ATOM 130 CD1 LEU A 9 7.880 -2.496 -4.729 1.00 21.13 C ATOM 131 CD2 LEU A 9 8.301 -0.085 -5.149 1.00 53.34 C ATOM 0 H LEU A 9 6.802 -3.130 -2.504 1.00 70.24 H new ATOM 0 HA LEU A 9 9.108 -1.885 -1.506 1.00 21.22 H new ATOM 0 HB2 LEU A 9 6.687 -0.817 -2.999 1.00 15.34 H new ATOM 0 HB3 LEU A 9 8.060 0.194 -2.595 1.00 15.34 H new ATOM 0 HG LEU A 9 9.494 -1.391 -3.949 1.00 74.34 H new ATOM 0 HD11 LEU A 9 8.389 -2.727 -5.665 1.00 21.13 H new ATOM 0 HD12 LEU A 9 8.036 -3.310 -4.021 1.00 21.13 H new ATOM 0 HD13 LEU A 9 6.813 -2.377 -4.916 1.00 21.13 H new ATOM 0 HD21 LEU A 9 8.782 -0.365 -6.086 1.00 53.34 H new ATOM 0 HD22 LEU A 9 7.245 0.116 -5.329 1.00 53.34 H new ATOM 0 HD23 LEU A 9 8.778 0.811 -4.750 1.00 53.34 H new ATOM 143 N PRO A 10 8.459 -0.362 0.435 1.00 53.10 N ATOM 144 CA PRO A 10 8.132 0.470 1.618 1.00 32.12 C ATOM 145 C PRO A 10 7.161 1.614 1.276 1.00 73.31 C ATOM 146 O PRO A 10 6.908 1.939 0.106 1.00 71.23 O ATOM 147 CB PRO A 10 9.496 1.034 2.023 1.00 71.53 C ATOM 148 CG PRO A 10 10.466 0.014 1.555 1.00 13.21 C ATOM 149 CD PRO A 10 9.916 -0.496 0.261 1.00 44.43 C ATOM 0 HA PRO A 10 7.633 -0.101 2.401 1.00 32.12 H new ATOM 0 HB2 PRO A 10 9.681 2.002 1.557 1.00 71.53 H new ATOM 0 HB3 PRO A 10 9.562 1.181 3.101 1.00 71.53 H new ATOM 0 HG2 PRO A 10 11.456 0.448 1.417 1.00 13.21 H new ATOM 0 HG3 PRO A 10 10.570 -0.791 2.282 1.00 13.21 H new ATOM 0 HD2 PRO A 10 10.275 0.088 -0.587 1.00 44.43 H new ATOM 0 HD3 PRO A 10 10.206 -1.531 0.081 1.00 44.43 H new ATOM 157 N ALA A 11 6.706 2.271 2.324 1.00 32.23 N ATOM 158 CA ALA A 11 5.872 3.426 2.228 1.00 61.24 C ATOM 159 C ALA A 11 6.775 4.580 1.901 1.00 24.42 C ATOM 160 O ALA A 11 7.619 4.968 2.725 1.00 42.34 O ATOM 161 CB ALA A 11 5.233 3.680 3.579 1.00 53.03 C ATOM 0 H ALA A 11 6.918 2.000 3.284 1.00 32.23 H new ATOM 0 HA ALA A 11 5.095 3.297 1.475 1.00 61.24 H new ATOM 0 HB1 ALA A 11 4.593 4.560 3.519 1.00 53.03 H new ATOM 0 HB2 ALA A 11 4.635 2.815 3.867 1.00 53.03 H new ATOM 0 HB3 ALA A 11 6.011 3.847 4.324 1.00 53.03 H new ATOM 167 N ASP A 12 6.600 5.132 0.745 1.00 12.14 N ATOM 168 CA ASP A 12 7.465 6.214 0.333 1.00 52.23 C ATOM 169 C ASP A 12 6.630 7.455 0.298 1.00 71.14 C ATOM 170 O ASP A 12 5.488 7.408 -0.160 1.00 50.53 O ATOM 171 CB ASP A 12 8.124 5.962 -1.013 1.00 31.04 C ATOM 172 CG ASP A 12 9.188 6.986 -1.320 1.00 12.44 C ATOM 173 OD1 ASP A 12 8.877 8.077 -1.839 1.00 65.11 O ATOM 174 OD2 ASP A 12 10.365 6.717 -1.039 1.00 73.10 O ATOM 0 H ASP A 12 5.882 4.865 0.072 1.00 12.14 H new ATOM 0 HA ASP A 12 8.287 6.311 1.042 1.00 52.23 H new ATOM 0 HB2 ASP A 12 8.566 4.966 -1.020 1.00 31.04 H new ATOM 0 HB3 ASP A 12 7.367 5.980 -1.797 1.00 31.04 H new ATOM 179 N SER A 13 7.169 8.549 0.753 1.00 42.35 N ATOM 180 CA SER A 13 6.391 9.731 0.942 1.00 54.25 C ATOM 181 C SER A 13 6.337 10.605 -0.298 1.00 34.30 C ATOM 182 O SER A 13 5.388 11.321 -0.500 1.00 74.32 O ATOM 183 CB SER A 13 6.883 10.495 2.167 1.00 23.44 C ATOM 184 OG SER A 13 8.301 10.653 2.132 1.00 62.15 O ATOM 0 H SER A 13 8.154 8.643 1.001 1.00 42.35 H new ATOM 0 HA SER A 13 5.361 9.423 1.123 1.00 54.25 H new ATOM 0 HB2 SER A 13 6.405 11.474 2.207 1.00 23.44 H new ATOM 0 HB3 SER A 13 6.595 9.962 3.073 1.00 23.44 H new ATOM 0 HG SER A 13 8.595 11.147 2.926 1.00 62.15 H new ATOM 190 N GLY A 14 7.307 10.484 -1.167 1.00 32.12 N ATOM 191 CA GLY A 14 7.309 11.298 -2.354 1.00 64.23 C ATOM 192 C GLY A 14 7.945 12.682 -2.161 1.00 23.42 C ATOM 193 O GLY A 14 8.406 13.035 -1.069 1.00 35.10 O ATOM 0 H GLY A 14 8.094 9.841 -1.078 1.00 32.12 H new ATOM 0 HA2 GLY A 14 7.845 10.770 -3.143 1.00 64.23 H new ATOM 0 HA3 GLY A 14 6.282 11.426 -2.696 1.00 64.23 H new ATOM 197 N SER A 15 7.931 13.440 -3.227 1.00 13.51 N ATOM 198 CA SER A 15 8.613 14.706 -3.250 1.00 73.02 C ATOM 199 C SER A 15 7.637 15.906 -3.477 1.00 51.51 C ATOM 200 O SER A 15 8.060 16.986 -3.898 1.00 32.21 O ATOM 201 CB SER A 15 9.633 14.657 -4.421 1.00 70.31 C ATOM 202 OG SER A 15 10.583 15.728 -4.351 1.00 44.12 O ATOM 0 H SER A 15 7.452 13.200 -4.095 1.00 13.51 H new ATOM 0 HA SER A 15 9.096 14.864 -2.286 1.00 73.02 H new ATOM 0 HB2 SER A 15 10.160 13.703 -4.403 1.00 70.31 H new ATOM 0 HB3 SER A 15 9.099 14.708 -5.370 1.00 70.31 H new ATOM 0 HG SER A 15 10.114 16.570 -4.174 1.00 44.12 H new ATOM 208 N GLY A 16 6.338 15.718 -3.199 1.00 3.41 N ATOM 209 CA GLY A 16 5.340 16.737 -3.580 1.00 12.54 C ATOM 210 C GLY A 16 4.993 17.801 -2.513 1.00 74.10 C ATOM 211 O GLY A 16 5.595 17.812 -1.440 1.00 45.22 O ATOM 0 H GLY A 16 5.959 14.897 -2.727 1.00 3.41 H new ATOM 0 HA2 GLY A 16 5.702 17.252 -4.469 1.00 12.54 H new ATOM 0 HA3 GLY A 16 4.420 16.224 -3.861 1.00 12.54 H new ATOM 215 N THR A 17 4.034 18.686 -2.803 1.00 60.51 N ATOM 216 CA THR A 17 3.431 19.526 -1.741 1.00 32.24 C ATOM 217 C THR A 17 2.088 18.875 -1.397 1.00 25.10 C ATOM 218 O THR A 17 1.572 18.965 -0.280 1.00 0.01 O ATOM 219 CB THR A 17 3.219 20.959 -2.247 1.00 13.03 C ATOM 220 OG1 THR A 17 2.549 20.911 -3.527 1.00 53.13 O ATOM 221 CG2 THR A 17 4.549 21.684 -2.390 1.00 51.44 C ATOM 0 H THR A 17 3.660 18.844 -3.739 1.00 60.51 H new ATOM 0 HA THR A 17 4.078 19.588 -0.866 1.00 32.24 H new ATOM 0 HB THR A 17 2.610 21.504 -1.526 1.00 13.03 H new ATOM 0 HG1 THR A 17 2.408 21.823 -3.857 1.00 53.13 H new ATOM 0 HG21 THR A 17 4.374 22.698 -2.750 1.00 51.44 H new ATOM 0 HG22 THR A 17 5.048 21.724 -1.422 1.00 51.44 H new ATOM 0 HG23 THR A 17 5.180 21.150 -3.101 1.00 51.44 H new ATOM 229 N LYS A 18 1.553 18.208 -2.481 1.00 31.31 N ATOM 230 CA LYS A 18 0.433 17.290 -2.205 1.00 53.23 C ATOM 231 C LYS A 18 0.615 16.304 -1.063 1.00 61.21 C ATOM 232 O LYS A 18 1.666 15.751 -0.876 1.00 73.20 O ATOM 233 CB LYS A 18 -0.247 16.744 -3.478 1.00 43.43 C ATOM 234 CG LYS A 18 -1.326 15.684 -3.239 1.00 34.15 C ATOM 235 CD LYS A 18 -2.169 15.445 -4.470 1.00 25.25 C ATOM 236 CE LYS A 18 -3.081 16.629 -4.719 1.00 24.34 C ATOM 237 NZ LYS A 18 -3.985 16.844 -3.568 1.00 74.55 N ATOM 0 H LYS A 18 1.855 18.287 -3.452 1.00 31.31 H new ATOM 0 HA LYS A 18 -0.319 17.941 -1.758 1.00 53.23 H new ATOM 0 HB2 LYS A 18 -0.694 17.579 -4.018 1.00 43.43 H new ATOM 0 HB3 LYS A 18 0.520 16.319 -4.126 1.00 43.43 H new ATOM 0 HG2 LYS A 18 -0.855 14.749 -2.936 1.00 34.15 H new ATOM 0 HG3 LYS A 18 -1.968 15.999 -2.416 1.00 34.15 H new ATOM 0 HD2 LYS A 18 -1.525 15.285 -5.335 1.00 25.25 H new ATOM 0 HD3 LYS A 18 -2.763 14.540 -4.343 1.00 25.25 H new ATOM 0 HE2 LYS A 18 -2.484 17.524 -4.891 1.00 24.34 H new ATOM 0 HE3 LYS A 18 -3.668 16.459 -5.622 1.00 24.34 H new ATOM 0 HZ1 LYS A 18 -4.828 17.366 -3.882 1.00 74.55 H new ATOM 0 HZ2 LYS A 18 -4.273 15.925 -3.176 1.00 74.55 H new ATOM 0 HZ3 LYS A 18 -3.491 17.393 -2.836 1.00 74.55 H new ATOM 251 N ALA A 19 -0.412 16.175 -0.274 1.00 41.01 N ATOM 252 CA ALA A 19 -0.458 15.202 0.781 1.00 71.44 C ATOM 253 C ALA A 19 -1.666 14.339 0.576 1.00 61.12 C ATOM 254 O ALA A 19 -2.801 14.851 0.547 1.00 10.32 O ATOM 255 CB ALA A 19 -0.487 15.870 2.149 1.00 12.14 C ATOM 0 H ALA A 19 -1.252 16.749 -0.345 1.00 41.01 H new ATOM 0 HA ALA A 19 0.442 14.588 0.750 1.00 71.44 H new ATOM 0 HB1 ALA A 19 -0.522 15.106 2.926 1.00 12.14 H new ATOM 0 HB2 ALA A 19 0.409 16.477 2.277 1.00 12.14 H new ATOM 0 HB3 ALA A 19 -1.369 16.505 2.225 1.00 12.14 H new ATOM 261 N GLU A 20 -1.465 13.069 0.414 1.00 43.35 N ATOM 262 CA GLU A 20 -2.559 12.203 0.167 1.00 61.42 C ATOM 263 C GLU A 20 -2.424 10.920 0.961 1.00 10.41 C ATOM 264 O GLU A 20 -1.345 10.321 1.072 1.00 74.20 O ATOM 265 CB GLU A 20 -2.678 11.912 -1.343 1.00 62.34 C ATOM 266 CG GLU A 20 -3.901 11.098 -1.729 1.00 42.12 C ATOM 267 CD GLU A 20 -5.184 11.784 -1.320 1.00 63.34 C ATOM 268 OE1 GLU A 20 -5.673 12.659 -2.079 1.00 61.15 O ATOM 269 OE2 GLU A 20 -5.712 11.488 -0.227 1.00 12.13 O ATOM 0 H GLU A 20 -0.552 12.615 0.449 1.00 43.35 H new ATOM 0 HA GLU A 20 -3.473 12.698 0.494 1.00 61.42 H new ATOM 0 HB2 GLU A 20 -2.701 12.859 -1.883 1.00 62.34 H new ATOM 0 HB3 GLU A 20 -1.784 11.380 -1.670 1.00 62.34 H new ATOM 0 HG2 GLU A 20 -3.904 10.935 -2.807 1.00 42.12 H new ATOM 0 HG3 GLU A 20 -3.848 10.116 -1.258 1.00 42.12 H new ATOM 276 N LYS A 21 -3.534 10.531 1.500 1.00 2.44 N ATOM 277 CA LYS A 21 -3.627 9.451 2.430 1.00 32.33 C ATOM 278 C LYS A 21 -3.877 8.170 1.704 1.00 64.04 C ATOM 279 O LYS A 21 -4.968 7.974 1.130 1.00 50.11 O ATOM 280 CB LYS A 21 -4.780 9.732 3.398 1.00 4.04 C ATOM 281 CG LYS A 21 -5.077 8.615 4.376 1.00 70.14 C ATOM 282 CD LYS A 21 -6.256 8.967 5.255 1.00 73.33 C ATOM 283 CE LYS A 21 -6.641 7.811 6.154 1.00 72.13 C ATOM 284 NZ LYS A 21 -7.778 8.157 7.017 1.00 74.32 N ATOM 0 H LYS A 21 -4.432 10.971 1.298 1.00 2.44 H new ATOM 0 HA LYS A 21 -2.692 9.361 2.983 1.00 32.33 H new ATOM 0 HB2 LYS A 21 -4.550 10.637 3.961 1.00 4.04 H new ATOM 0 HB3 LYS A 21 -5.680 9.937 2.818 1.00 4.04 H new ATOM 0 HG2 LYS A 21 -5.287 7.695 3.831 1.00 70.14 H new ATOM 0 HG3 LYS A 21 -4.200 8.426 4.995 1.00 70.14 H new ATOM 0 HD2 LYS A 21 -6.011 9.837 5.864 1.00 73.33 H new ATOM 0 HD3 LYS A 21 -7.106 9.244 4.632 1.00 73.33 H new ATOM 0 HE2 LYS A 21 -6.896 6.944 5.545 1.00 72.13 H new ATOM 0 HE3 LYS A 21 -5.788 7.528 6.770 1.00 72.13 H new ATOM 0 HZ1 LYS A 21 -8.016 7.344 7.620 1.00 74.32 H new ATOM 0 HZ2 LYS A 21 -7.525 8.969 7.615 1.00 74.32 H new ATOM 0 HZ3 LYS A 21 -8.599 8.403 6.428 1.00 74.32 H new ATOM 298 N ARG A 22 -2.909 7.301 1.650 1.00 60.23 N ATOM 299 CA ARG A 22 -3.085 6.056 1.011 1.00 14.33 C ATOM 300 C ARG A 22 -2.794 4.840 1.889 1.00 25.44 C ATOM 301 O ARG A 22 -2.485 5.048 3.075 1.00 31.24 O ATOM 302 CB ARG A 22 -2.228 6.002 -0.265 1.00 51.30 C ATOM 303 CG ARG A 22 -2.718 6.926 -1.364 1.00 2.23 C ATOM 304 CD ARG A 22 -4.129 6.552 -1.759 1.00 45.54 C ATOM 305 NE ARG A 22 -4.697 7.428 -2.767 1.00 64.14 N ATOM 306 CZ ARG A 22 -5.835 8.103 -2.600 1.00 42.52 C ATOM 307 NH1 ARG A 22 -6.332 8.269 -1.376 1.00 71.35 N ATOM 308 NH2 ARG A 22 -6.431 8.663 -3.637 1.00 2.04 N ATOM 0 H ARG A 22 -1.983 7.447 2.051 1.00 60.23 H new ATOM 0 HA ARG A 22 -4.146 5.993 0.770 1.00 14.33 H new ATOM 0 HB2 ARG A 22 -1.200 6.263 -0.014 1.00 51.30 H new ATOM 0 HB3 ARG A 22 -2.215 4.979 -0.641 1.00 51.30 H new ATOM 0 HG2 ARG A 22 -2.689 7.960 -1.021 1.00 2.23 H new ATOM 0 HG3 ARG A 22 -2.059 6.858 -2.229 1.00 2.23 H new ATOM 0 HD2 ARG A 22 -4.134 5.528 -2.133 1.00 45.54 H new ATOM 0 HD3 ARG A 22 -4.763 6.571 -0.873 1.00 45.54 H new ATOM 0 HE ARG A 22 -4.199 7.533 -3.651 1.00 64.14 H new ATOM 0 HH11 ARG A 22 -5.843 7.880 -0.570 1.00 71.35 H new ATOM 0 HH12 ARG A 22 -7.202 8.785 -1.244 1.00 71.35 H new ATOM 0 HH21 ARG A 22 -6.021 8.580 -4.567 1.00 2.04 H new ATOM 0 HH22 ARG A 22 -7.301 9.179 -3.508 1.00 2.04 H new ATOM 322 N ILE A 23 -2.827 3.647 1.427 1.00 72.20 N ATOM 323 CA ILE A 23 -2.657 2.518 2.316 1.00 61.34 C ATOM 324 C ILE A 23 -1.624 1.576 1.712 1.00 53.22 C ATOM 325 O ILE A 23 -1.527 1.462 0.492 1.00 23.33 O ATOM 326 CB ILE A 23 -4.033 1.795 2.490 1.00 14.13 C ATOM 327 CG1 ILE A 23 -4.024 0.655 3.510 1.00 73.22 C ATOM 328 CG2 ILE A 23 -4.545 1.314 1.191 1.00 71.04 C ATOM 329 CD1 ILE A 23 -4.225 1.115 4.931 1.00 22.33 C ATOM 0 H ILE A 23 -2.968 3.408 0.446 1.00 72.20 H new ATOM 0 HA ILE A 23 -2.310 2.845 3.296 1.00 61.34 H new ATOM 0 HB ILE A 23 -4.704 2.553 2.894 1.00 14.13 H new ATOM 0 HG12 ILE A 23 -4.808 -0.057 3.253 1.00 73.22 H new ATOM 0 HG13 ILE A 23 -3.075 0.123 3.440 1.00 73.22 H new ATOM 0 HG21 ILE A 23 -5.503 0.815 1.340 1.00 71.04 H new ATOM 0 HG22 ILE A 23 -4.677 2.160 0.516 1.00 71.04 H new ATOM 0 HG23 ILE A 23 -3.833 0.612 0.757 1.00 71.04 H new ATOM 0 HD11 ILE A 23 -4.207 0.253 5.598 1.00 22.33 H new ATOM 0 HD12 ILE A 23 -3.427 1.804 5.207 1.00 22.33 H new ATOM 0 HD13 ILE A 23 -5.187 1.621 5.017 1.00 22.33 H new ATOM 341 N TYR A 24 -0.826 0.964 2.534 1.00 64.34 N ATOM 342 CA TYR A 24 0.137 0.020 2.041 1.00 54.02 C ATOM 343 C TYR A 24 0.097 -1.198 2.916 1.00 62.52 C ATOM 344 O TYR A 24 -0.382 -1.142 4.056 1.00 62.01 O ATOM 345 CB TYR A 24 1.578 0.594 2.031 1.00 34.23 C ATOM 346 CG TYR A 24 2.209 0.880 3.394 1.00 10.12 C ATOM 347 CD1 TYR A 24 1.844 1.975 4.158 1.00 70.34 C ATOM 348 CD2 TYR A 24 3.205 0.047 3.890 1.00 21.04 C ATOM 349 CE1 TYR A 24 2.448 2.234 5.373 1.00 20.43 C ATOM 350 CE2 TYR A 24 3.808 0.294 5.101 1.00 15.11 C ATOM 351 CZ TYR A 24 3.427 1.390 5.838 1.00 22.20 C ATOM 352 OH TYR A 24 4.042 1.648 7.041 1.00 62.30 O ATOM 0 H TYR A 24 -0.820 1.099 3.545 1.00 64.34 H new ATOM 0 HA TYR A 24 -0.122 -0.222 1.010 1.00 54.02 H new ATOM 0 HB2 TYR A 24 2.221 -0.107 1.498 1.00 34.23 H new ATOM 0 HB3 TYR A 24 1.572 1.521 1.457 1.00 34.23 H new ATOM 0 HD1 TYR A 24 1.073 2.639 3.797 1.00 70.34 H new ATOM 0 HD2 TYR A 24 3.512 -0.812 3.312 1.00 21.04 H new ATOM 0 HE1 TYR A 24 2.152 3.095 5.954 1.00 20.43 H new ATOM 0 HE2 TYR A 24 4.576 -0.369 5.471 1.00 15.11 H new ATOM 0 HH TYR A 24 3.667 2.465 7.431 1.00 62.30 H new ATOM 362 N TYR A 25 0.588 -2.266 2.392 1.00 31.14 N ATOM 363 CA TYR A 25 0.671 -3.451 3.168 1.00 65.13 C ATOM 364 C TYR A 25 1.935 -3.454 3.967 1.00 12.23 C ATOM 365 O TYR A 25 3.006 -3.673 3.403 1.00 25.01 O ATOM 366 CB TYR A 25 0.695 -4.649 2.211 1.00 45.20 C ATOM 367 CG TYR A 25 0.819 -5.998 2.892 1.00 3.03 C ATOM 368 CD1 TYR A 25 -0.271 -6.597 3.509 1.00 23.42 C ATOM 369 CD2 TYR A 25 2.031 -6.675 2.902 1.00 72.24 C ATOM 370 CE1 TYR A 25 -0.150 -7.828 4.118 1.00 40.35 C ATOM 371 CE2 TYR A 25 2.158 -7.898 3.506 1.00 54.03 C ATOM 372 CZ TYR A 25 1.071 -8.472 4.110 1.00 50.31 C ATOM 373 OH TYR A 25 1.208 -9.693 4.715 1.00 62.34 O ATOM 0 H TYR A 25 0.936 -2.343 1.436 1.00 31.14 H new ATOM 0 HA TYR A 25 -0.182 -3.506 3.845 1.00 65.13 H new ATOM 0 HB2 TYR A 25 -0.218 -4.640 1.615 1.00 45.20 H new ATOM 0 HB3 TYR A 25 1.528 -4.528 1.519 1.00 45.20 H new ATOM 0 HD1 TYR A 25 -1.226 -6.092 3.512 1.00 23.42 H new ATOM 0 HD2 TYR A 25 2.891 -6.229 2.424 1.00 72.24 H new ATOM 0 HE1 TYR A 25 -1.003 -8.285 4.597 1.00 40.35 H new ATOM 0 HE2 TYR A 25 3.111 -8.407 3.506 1.00 54.03 H new ATOM 0 HH TYR A 25 0.370 -10.195 4.633 1.00 62.34 H new ATOM 383 N ASN A 26 1.856 -3.184 5.255 1.00 33.13 N ATOM 384 CA ASN A 26 3.054 -3.267 6.047 1.00 53.25 C ATOM 385 C ASN A 26 3.440 -4.714 6.134 1.00 51.00 C ATOM 386 O ASN A 26 2.713 -5.558 6.678 1.00 60.13 O ATOM 387 CB ASN A 26 2.940 -2.671 7.442 1.00 63.15 C ATOM 388 CG ASN A 26 4.301 -2.695 8.139 1.00 71.14 C ATOM 389 OD1 ASN A 26 4.686 -3.703 8.733 1.00 3.32 O ATOM 390 ND2 ASN A 26 5.028 -1.610 8.075 1.00 32.52 N ATOM 0 H ASN A 26 1.008 -2.916 5.755 1.00 33.13 H new ATOM 0 HA ASN A 26 3.815 -2.665 5.551 1.00 53.25 H new ATOM 0 HB2 ASN A 26 2.574 -1.646 7.379 1.00 63.15 H new ATOM 0 HB3 ASN A 26 2.213 -3.234 8.028 1.00 63.15 H new ATOM 0 HD21 ASN A 26 5.943 -1.582 8.525 1.00 32.52 H new ATOM 0 HD22 ASN A 26 4.680 -0.792 7.575 1.00 32.52 H new ATOM 397 N SER A 27 4.574 -4.965 5.584 1.00 24.40 N ATOM 398 CA SER A 27 4.988 -6.312 5.359 1.00 52.20 C ATOM 399 C SER A 27 5.315 -7.065 6.656 1.00 22.34 C ATOM 400 O SER A 27 4.954 -8.231 6.801 1.00 3.14 O ATOM 401 CB SER A 27 6.104 -6.350 4.340 1.00 64.33 C ATOM 402 OG SER A 27 5.751 -5.557 3.200 1.00 51.43 O ATOM 0 H SER A 27 5.238 -4.254 5.278 1.00 24.40 H new ATOM 0 HA SER A 27 4.144 -6.859 4.939 1.00 52.20 H new ATOM 0 HB2 SER A 27 7.026 -5.974 4.784 1.00 64.33 H new ATOM 0 HB3 SER A 27 6.294 -7.379 4.034 1.00 64.33 H new ATOM 0 HG SER A 27 6.479 -5.584 2.544 1.00 51.43 H new ATOM 408 N ALA A 28 5.940 -6.383 7.612 1.00 73.34 N ATOM 409 CA ALA A 28 6.366 -6.990 8.862 1.00 53.54 C ATOM 410 C ALA A 28 5.189 -7.211 9.803 1.00 13.24 C ATOM 411 O ALA A 28 5.087 -8.233 10.472 1.00 71.01 O ATOM 412 CB ALA A 28 7.381 -6.093 9.540 1.00 1.24 C ATOM 0 H ALA A 28 6.164 -5.391 7.538 1.00 73.34 H new ATOM 0 HA ALA A 28 6.809 -7.959 8.632 1.00 53.54 H new ATOM 0 HB1 ALA A 28 7.700 -6.548 10.477 1.00 1.24 H new ATOM 0 HB2 ALA A 28 8.244 -5.962 8.888 1.00 1.24 H new ATOM 0 HB3 ALA A 28 6.930 -5.122 9.744 1.00 1.24 H new ATOM 418 N ARG A 29 4.281 -6.238 9.828 1.00 1.44 N ATOM 419 CA ARG A 29 3.096 -6.334 10.704 1.00 14.42 C ATOM 420 C ARG A 29 2.073 -7.284 10.057 1.00 42.52 C ATOM 421 O ARG A 29 1.136 -7.748 10.709 1.00 71.42 O ATOM 422 CB ARG A 29 2.435 -4.975 11.017 1.00 42.34 C ATOM 423 CG ARG A 29 3.365 -3.857 11.515 1.00 60.53 C ATOM 424 CD ARG A 29 4.199 -4.233 12.732 1.00 75.44 C ATOM 425 NE ARG A 29 4.987 -3.071 13.192 1.00 62.43 N ATOM 426 CZ ARG A 29 6.322 -3.008 13.291 1.00 43.04 C ATOM 427 NH1 ARG A 29 7.059 -4.107 13.179 1.00 21.42 N ATOM 428 NH2 ARG A 29 6.905 -1.849 13.574 1.00 0.11 N ATOM 0 H ARG A 29 4.332 -5.387 9.268 1.00 1.44 H new ATOM 0 HA ARG A 29 3.440 -6.722 11.663 1.00 14.42 H new ATOM 0 HB2 ARG A 29 1.933 -4.624 10.115 1.00 42.34 H new ATOM 0 HB3 ARG A 29 1.663 -5.137 11.769 1.00 42.34 H new ATOM 0 HG2 ARG A 29 4.035 -3.569 10.705 1.00 60.53 H new ATOM 0 HG3 ARG A 29 2.764 -2.981 11.758 1.00 60.53 H new ATOM 0 HD2 ARG A 29 3.548 -4.580 13.534 1.00 75.44 H new ATOM 0 HD3 ARG A 29 4.866 -5.058 12.483 1.00 75.44 H new ATOM 0 HE ARG A 29 4.465 -2.237 13.460 1.00 62.43 H new ATOM 0 HH11 ARG A 29 6.610 -5.008 13.016 1.00 21.42 H new ATOM 0 HH12 ARG A 29 8.075 -4.050 13.256 1.00 21.42 H new ATOM 0 HH21 ARG A 29 6.337 -1.013 13.715 1.00 0.11 H new ATOM 0 HH22 ARG A 29 7.921 -1.794 13.651 1.00 0.11 H new ATOM 442 N LYS A 30 2.314 -7.574 8.759 1.00 74.23 N ATOM 443 CA LYS A 30 1.438 -8.392 7.896 1.00 2.14 C ATOM 444 C LYS A 30 0.012 -7.750 7.873 1.00 31.23 C ATOM 445 O LYS A 30 -0.991 -8.386 7.655 1.00 72.13 O ATOM 446 CB LYS A 30 1.509 -9.898 8.404 1.00 4.41 C ATOM 447 CG LYS A 30 0.809 -11.018 7.581 1.00 13.35 C ATOM 448 CD LYS A 30 -0.666 -11.220 7.906 1.00 1.22 C ATOM 449 CE LYS A 30 -0.872 -11.611 9.357 1.00 11.13 C ATOM 450 NZ LYS A 30 -2.302 -11.752 9.686 1.00 12.31 N ATOM 0 H LYS A 30 3.144 -7.236 8.272 1.00 74.23 H new ATOM 0 HA LYS A 30 1.759 -8.413 6.855 1.00 2.14 H new ATOM 0 HB2 LYS A 30 2.562 -10.165 8.489 1.00 4.41 H new ATOM 0 HB3 LYS A 30 1.092 -9.923 9.411 1.00 4.41 H new ATOM 0 HG2 LYS A 30 0.905 -10.785 6.521 1.00 13.35 H new ATOM 0 HG3 LYS A 30 1.336 -11.957 7.749 1.00 13.35 H new ATOM 0 HD2 LYS A 30 -1.214 -10.302 7.695 1.00 1.22 H new ATOM 0 HD3 LYS A 30 -1.079 -11.994 7.258 1.00 1.22 H new ATOM 0 HE2 LYS A 30 -0.358 -12.551 9.557 1.00 11.13 H new ATOM 0 HE3 LYS A 30 -0.422 -10.858 10.004 1.00 11.13 H new ATOM 0 HZ1 LYS A 30 -2.403 -12.020 10.686 1.00 12.31 H new ATOM 0 HZ2 LYS A 30 -2.787 -10.848 9.519 1.00 12.31 H new ATOM 0 HZ3 LYS A 30 -2.725 -12.488 9.086 1.00 12.31 H new ATOM 464 N GLN A 31 -0.015 -6.441 8.001 1.00 73.32 N ATOM 465 CA GLN A 31 -1.218 -5.630 8.143 1.00 73.12 C ATOM 466 C GLN A 31 -1.142 -4.335 7.388 1.00 65.44 C ATOM 467 O GLN A 31 -0.087 -3.706 7.290 1.00 63.34 O ATOM 468 CB GLN A 31 -1.515 -5.347 9.623 1.00 44.25 C ATOM 469 CG GLN A 31 -1.951 -6.580 10.399 1.00 54.22 C ATOM 470 CD GLN A 31 -2.346 -6.288 11.826 1.00 3.14 C ATOM 471 OE1 GLN A 31 -2.832 -5.202 12.152 1.00 2.35 O ATOM 472 NE2 GLN A 31 -2.186 -7.252 12.677 1.00 24.50 N ATOM 0 H GLN A 31 0.838 -5.882 8.010 1.00 73.32 H new ATOM 0 HA GLN A 31 -2.030 -6.214 7.711 1.00 73.12 H new ATOM 0 HB2 GLN A 31 -0.624 -4.929 10.091 1.00 44.25 H new ATOM 0 HB3 GLN A 31 -2.296 -4.590 9.691 1.00 44.25 H new ATOM 0 HG2 GLN A 31 -2.793 -7.043 9.885 1.00 54.22 H new ATOM 0 HG3 GLN A 31 -1.138 -7.306 10.397 1.00 54.22 H new ATOM 0 HE21 GLN A 31 -1.781 -8.138 12.374 1.00 24.50 H new ATOM 0 HE22 GLN A 31 -2.465 -7.125 13.650 1.00 24.50 H new ATOM 481 N CYS A 32 -2.261 -3.976 6.820 1.00 53.34 N ATOM 482 CA CYS A 32 -2.251 -2.804 5.989 1.00 3.44 C ATOM 483 C CYS A 32 -2.241 -1.537 6.839 1.00 15.30 C ATOM 484 O CYS A 32 -2.987 -1.448 7.825 1.00 13.32 O ATOM 485 CB CYS A 32 -3.460 -2.800 5.050 1.00 61.14 C ATOM 486 SG CYS A 32 -3.500 -4.197 3.878 1.00 74.30 S ATOM 0 H CYS A 32 -3.157 -4.455 6.911 1.00 53.34 H new ATOM 0 HA CYS A 32 -1.342 -2.824 5.388 1.00 3.44 H new ATOM 0 HB2 CYS A 32 -4.371 -2.816 5.648 1.00 61.14 H new ATOM 0 HB3 CYS A 32 -3.465 -1.867 4.486 1.00 61.14 H new ATOM 491 N LEU A 33 -1.473 -0.560 6.462 1.00 31.23 N ATOM 492 CA LEU A 33 -1.191 0.594 7.281 1.00 52.50 C ATOM 493 C LEU A 33 -1.186 1.804 6.363 1.00 13.52 C ATOM 494 O LEU A 33 -1.177 1.673 5.147 1.00 41.35 O ATOM 495 CB LEU A 33 0.187 0.372 7.948 1.00 71.23 C ATOM 496 CG LEU A 33 0.608 1.342 9.059 1.00 71.01 C ATOM 497 CD1 LEU A 33 -0.384 1.302 10.208 1.00 53.34 C ATOM 498 CD2 LEU A 33 1.995 0.988 9.557 1.00 12.43 C ATOM 0 H LEU A 33 -1.010 -0.537 5.553 1.00 31.23 H new ATOM 0 HA LEU A 33 -1.931 0.749 8.066 1.00 52.50 H new ATOM 0 HB2 LEU A 33 0.201 -0.637 8.361 1.00 71.23 H new ATOM 0 HB3 LEU A 33 0.947 0.407 7.167 1.00 71.23 H new ATOM 0 HG LEU A 33 0.622 2.352 8.650 1.00 71.01 H new ATOM 0 HD11 LEU A 33 -0.068 1.997 10.986 1.00 53.34 H new ATOM 0 HD12 LEU A 33 -1.372 1.587 9.846 1.00 53.34 H new ATOM 0 HD13 LEU A 33 -0.426 0.293 10.618 1.00 53.34 H new ATOM 0 HD21 LEU A 33 2.286 1.682 10.346 1.00 12.43 H new ATOM 0 HD22 LEU A 33 1.992 -0.028 9.951 1.00 12.43 H new ATOM 0 HD23 LEU A 33 2.706 1.056 8.733 1.00 12.43 H new ATOM 510 N ARG A 34 -1.113 2.952 6.970 1.00 33.01 N ATOM 511 CA ARG A 34 -1.381 4.170 6.226 1.00 24.41 C ATOM 512 C ARG A 34 -0.103 4.926 5.992 1.00 2.31 C ATOM 513 O ARG A 34 0.749 4.983 6.876 1.00 42.52 O ATOM 514 CB ARG A 34 -2.348 5.064 6.976 1.00 71.45 C ATOM 515 CG ARG A 34 -2.729 6.323 6.222 1.00 12.41 C ATOM 516 CD ARG A 34 -3.160 7.419 7.164 1.00 72.23 C ATOM 517 NE ARG A 34 -2.219 8.557 7.142 1.00 21.12 N ATOM 518 CZ ARG A 34 -2.255 9.599 7.983 1.00 13.22 C ATOM 519 NH1 ARG A 34 -3.082 9.584 9.028 1.00 41.20 N ATOM 520 NH2 ARG A 34 -1.437 10.640 7.791 1.00 71.32 N ATOM 0 H ARG A 34 -0.877 3.082 7.954 1.00 33.01 H new ATOM 0 HA ARG A 34 -1.825 3.885 5.272 1.00 24.41 H new ATOM 0 HB2 ARG A 34 -3.252 4.498 7.200 1.00 71.45 H new ATOM 0 HB3 ARG A 34 -1.903 5.344 7.931 1.00 71.45 H new ATOM 0 HG2 ARG A 34 -1.881 6.664 5.628 1.00 12.41 H new ATOM 0 HG3 ARG A 34 -3.537 6.101 5.525 1.00 12.41 H new ATOM 0 HD2 ARG A 34 -4.156 7.765 6.889 1.00 72.23 H new ATOM 0 HD3 ARG A 34 -3.229 7.023 8.177 1.00 72.23 H new ATOM 0 HE ARG A 34 -1.486 8.549 6.433 1.00 21.12 H new ATOM 0 HH11 ARG A 34 -3.688 8.779 9.188 1.00 41.20 H new ATOM 0 HH12 ARG A 34 -3.109 10.378 9.668 1.00 41.20 H new ATOM 0 HH21 ARG A 34 -0.787 10.640 7.005 1.00 71.32 H new ATOM 0 HH22 ARG A 34 -1.463 11.434 8.431 1.00 71.32 H new ATOM 534 N PHE A 35 0.034 5.481 4.825 1.00 64.44 N ATOM 535 CA PHE A 35 1.173 6.309 4.546 1.00 33.33 C ATOM 536 C PHE A 35 0.687 7.493 3.759 1.00 72.42 C ATOM 537 O PHE A 35 -0.456 7.516 3.265 1.00 65.22 O ATOM 538 CB PHE A 35 2.287 5.591 3.763 1.00 73.41 C ATOM 539 CG PHE A 35 1.957 5.206 2.323 1.00 63.40 C ATOM 540 CD1 PHE A 35 0.976 4.285 2.012 1.00 21.24 C ATOM 541 CD2 PHE A 35 2.654 5.802 1.281 1.00 65.14 C ATOM 542 CE1 PHE A 35 0.700 3.964 0.697 1.00 63.33 C ATOM 543 CE2 PHE A 35 2.380 5.481 -0.033 1.00 32.51 C ATOM 544 CZ PHE A 35 1.402 4.562 -0.323 1.00 35.24 C ATOM 0 H PHE A 35 -0.624 5.377 4.053 1.00 64.44 H new ATOM 0 HA PHE A 35 1.619 6.599 5.497 1.00 33.33 H new ATOM 0 HB2 PHE A 35 3.168 6.233 3.753 1.00 73.41 H new ATOM 0 HB3 PHE A 35 2.559 4.686 4.306 1.00 73.41 H new ATOM 0 HD1 PHE A 35 0.418 3.810 2.806 1.00 21.24 H new ATOM 0 HD2 PHE A 35 3.422 6.528 1.502 1.00 65.14 H new ATOM 0 HE1 PHE A 35 -0.069 3.241 0.469 1.00 63.33 H new ATOM 0 HE2 PHE A 35 2.934 5.952 -0.832 1.00 32.51 H new ATOM 0 HZ PHE A 35 1.184 4.309 -1.350 1.00 35.24 H new ATOM 554 N ASP A 36 1.543 8.449 3.660 1.00 50.21 N ATOM 555 CA ASP A 36 1.268 9.610 2.893 1.00 21.12 C ATOM 556 C ASP A 36 2.032 9.489 1.624 1.00 73.31 C ATOM 557 O ASP A 36 3.250 9.300 1.648 1.00 51.43 O ATOM 558 CB ASP A 36 1.604 10.921 3.637 1.00 1.34 C ATOM 559 CG ASP A 36 0.560 11.343 4.678 1.00 41.31 C ATOM 560 OD1 ASP A 36 0.492 10.741 5.791 1.00 33.40 O ATOM 561 OD2 ASP A 36 -0.165 12.334 4.434 1.00 34.12 O ATOM 0 H ASP A 36 2.458 8.446 4.111 1.00 50.21 H new ATOM 0 HA ASP A 36 0.197 9.669 2.698 1.00 21.12 H new ATOM 0 HB2 ASP A 36 2.568 10.807 4.133 1.00 1.34 H new ATOM 0 HB3 ASP A 36 1.715 11.722 2.906 1.00 1.34 H new ATOM 566 N TYR A 37 1.361 9.580 0.545 1.00 24.53 N ATOM 567 CA TYR A 37 1.949 9.582 -0.747 1.00 1.15 C ATOM 568 C TYR A 37 1.733 10.970 -1.201 1.00 45.21 C ATOM 569 O TYR A 37 0.644 11.513 -0.978 1.00 21.21 O ATOM 570 CB TYR A 37 1.183 8.599 -1.636 1.00 32.54 C ATOM 571 CG TYR A 37 1.755 8.431 -3.022 1.00 1.55 C ATOM 572 CD1 TYR A 37 2.909 7.685 -3.234 1.00 61.45 C ATOM 573 CD2 TYR A 37 1.132 8.997 -4.120 1.00 34.23 C ATOM 574 CE1 TYR A 37 3.422 7.518 -4.504 1.00 31.32 C ATOM 575 CE2 TYR A 37 1.637 8.834 -5.387 1.00 51.45 C ATOM 576 CZ TYR A 37 2.782 8.096 -5.577 1.00 52.42 C ATOM 577 OH TYR A 37 3.289 7.933 -6.856 1.00 35.40 O ATOM 0 H TYR A 37 0.344 9.659 0.529 1.00 24.53 H new ATOM 0 HA TYR A 37 2.999 9.289 -0.769 1.00 1.15 H new ATOM 0 HB2 TYR A 37 1.162 7.626 -1.145 1.00 32.54 H new ATOM 0 HB3 TYR A 37 0.150 8.936 -1.722 1.00 32.54 H new ATOM 0 HD1 TYR A 37 3.411 7.230 -2.393 1.00 61.45 H new ATOM 0 HD2 TYR A 37 0.232 9.577 -3.978 1.00 34.23 H new ATOM 0 HE1 TYR A 37 4.320 6.937 -4.655 1.00 31.32 H new ATOM 0 HE2 TYR A 37 1.136 9.284 -6.232 1.00 51.45 H new ATOM 0 HH TYR A 37 2.717 8.404 -7.497 1.00 35.40 H new ATOM 587 N THR A 38 2.713 11.594 -1.783 1.00 63.31 N ATOM 588 CA THR A 38 2.448 12.950 -2.032 1.00 42.05 C ATOM 589 C THR A 38 2.059 13.315 -3.433 1.00 60.12 C ATOM 590 O THR A 38 1.279 14.193 -3.588 1.00 20.04 O ATOM 591 CB THR A 38 3.703 13.778 -1.677 1.00 24.43 C ATOM 592 OG1 THR A 38 4.859 13.188 -2.280 1.00 45.41 O ATOM 593 CG2 THR A 38 3.892 13.860 -0.166 1.00 35.10 C ATOM 0 H THR A 38 3.618 11.219 -2.067 1.00 63.31 H new ATOM 0 HA THR A 38 1.578 13.169 -1.413 1.00 42.05 H new ATOM 0 HB THR A 38 3.568 14.789 -2.061 1.00 24.43 H new ATOM 0 HG1 THR A 38 5.357 12.680 -1.606 1.00 45.41 H new ATOM 0 HG21 THR A 38 4.782 14.448 0.058 1.00 35.10 H new ATOM 0 HG22 THR A 38 3.020 14.335 0.284 1.00 35.10 H new ATOM 0 HG23 THR A 38 4.009 12.856 0.241 1.00 35.10 H new ATOM 601 N GLY A 39 2.554 12.713 -4.478 1.00 2.24 N ATOM 602 CA GLY A 39 1.976 12.929 -5.775 1.00 24.43 C ATOM 603 C GLY A 39 2.884 13.568 -6.746 1.00 50.44 C ATOM 604 O GLY A 39 2.458 13.945 -7.839 1.00 15.23 O ATOM 0 H GLY A 39 3.349 12.074 -4.459 1.00 2.24 H new ATOM 0 HA2 GLY A 39 1.648 11.971 -6.178 1.00 24.43 H new ATOM 0 HA3 GLY A 39 1.086 13.549 -5.665 1.00 24.43 H new ATOM 608 N GLN A 40 4.128 13.715 -6.389 1.00 65.31 N ATOM 609 CA GLN A 40 5.150 14.040 -7.296 1.00 42.32 C ATOM 610 C GLN A 40 6.302 13.186 -6.827 1.00 33.31 C ATOM 611 O GLN A 40 6.651 13.293 -5.644 1.00 24.52 O ATOM 612 CB GLN A 40 5.534 15.516 -7.163 1.00 25.43 C ATOM 613 CG GLN A 40 6.644 15.922 -8.109 1.00 15.31 C ATOM 614 CD GLN A 40 7.135 17.331 -7.898 1.00 13.41 C ATOM 615 OE1 GLN A 40 6.388 18.226 -7.483 1.00 73.02 O ATOM 616 NE2 GLN A 40 8.385 17.532 -8.163 1.00 1.51 N ATOM 0 H GLN A 40 4.451 13.605 -5.428 1.00 65.31 H new ATOM 0 HA GLN A 40 4.865 13.874 -8.335 1.00 42.32 H new ATOM 0 HB2 GLN A 40 4.656 16.133 -7.354 1.00 25.43 H new ATOM 0 HB3 GLN A 40 5.846 15.714 -6.138 1.00 25.43 H new ATOM 0 HG2 GLN A 40 7.481 15.234 -7.990 1.00 15.31 H new ATOM 0 HG3 GLN A 40 6.290 15.820 -9.135 1.00 15.31 H new ATOM 0 HE21 GLN A 40 8.964 16.764 -8.503 1.00 1.51 H new ATOM 0 HE22 GLN A 40 8.792 18.458 -8.032 1.00 1.51 H new ATOM 625 N GLY A 41 6.840 12.302 -7.617 1.00 1.42 N ATOM 626 CA GLY A 41 8.048 11.667 -7.132 1.00 24.44 C ATOM 627 C GLY A 41 7.871 10.437 -6.254 1.00 73.35 C ATOM 628 O GLY A 41 8.565 10.318 -5.235 1.00 31.03 O ATOM 0 H GLY A 41 6.500 12.014 -8.535 1.00 1.42 H new ATOM 0 HA2 GLY A 41 8.653 11.385 -7.994 1.00 24.44 H new ATOM 0 HA3 GLY A 41 8.618 12.406 -6.570 1.00 24.44 H new ATOM 632 N GLY A 42 6.961 9.542 -6.571 1.00 64.34 N ATOM 633 CA GLY A 42 6.673 8.414 -5.706 1.00 31.42 C ATOM 634 C GLY A 42 7.066 7.079 -6.298 1.00 44.32 C ATOM 635 O GLY A 42 7.934 6.990 -7.155 1.00 41.52 O ATOM 0 H GLY A 42 6.404 9.572 -7.425 1.00 64.34 H new ATOM 0 HA2 GLY A 42 7.196 8.550 -4.760 1.00 31.42 H new ATOM 0 HA3 GLY A 42 5.606 8.402 -5.482 1.00 31.42 H new ATOM 639 N ASN A 43 6.379 6.057 -5.841 1.00 1.32 N ATOM 640 CA ASN A 43 6.644 4.667 -6.206 1.00 13.12 C ATOM 641 C ASN A 43 5.288 4.028 -6.438 1.00 24.25 C ATOM 642 O ASN A 43 4.248 4.604 -6.109 1.00 62.52 O ATOM 643 CB ASN A 43 7.399 3.920 -5.065 1.00 1.33 C ATOM 644 CG ASN A 43 6.490 3.384 -3.958 1.00 72.42 C ATOM 645 OD1 ASN A 43 6.031 2.253 -4.032 1.00 33.25 O ATOM 646 ND2 ASN A 43 6.234 4.167 -2.944 1.00 31.14 N ATOM 0 H ASN A 43 5.601 6.162 -5.190 1.00 1.32 H new ATOM 0 HA ASN A 43 7.276 4.613 -7.092 1.00 13.12 H new ATOM 0 HB2 ASN A 43 7.956 3.088 -5.497 1.00 1.33 H new ATOM 0 HB3 ASN A 43 8.130 4.598 -4.623 1.00 1.33 H new ATOM 0 HD21 ASN A 43 5.636 3.840 -2.185 1.00 31.14 H new ATOM 0 HD22 ASN A 43 6.632 5.106 -2.911 1.00 31.14 H new ATOM 653 N GLU A 44 5.327 2.848 -7.049 1.00 31.10 N ATOM 654 CA GLU A 44 4.170 2.134 -7.551 1.00 14.40 C ATOM 655 C GLU A 44 3.267 1.516 -6.484 1.00 63.42 C ATOM 656 O GLU A 44 2.084 1.259 -6.762 1.00 55.12 O ATOM 657 CB GLU A 44 4.647 1.072 -8.520 1.00 71.40 C ATOM 658 CG GLU A 44 5.394 1.659 -9.699 1.00 3.21 C ATOM 659 CD GLU A 44 6.052 0.622 -10.549 1.00 71.24 C ATOM 660 OE1 GLU A 44 7.211 0.251 -10.251 1.00 64.43 O ATOM 661 OE2 GLU A 44 5.444 0.180 -11.542 1.00 11.05 O ATOM 0 H GLU A 44 6.201 2.348 -7.212 1.00 31.10 H new ATOM 0 HA GLU A 44 3.538 2.875 -8.041 1.00 14.40 H new ATOM 0 HB2 GLU A 44 5.296 0.371 -7.995 1.00 71.40 H new ATOM 0 HB3 GLU A 44 3.790 0.504 -8.883 1.00 71.40 H new ATOM 0 HG2 GLU A 44 4.700 2.235 -10.311 1.00 3.21 H new ATOM 0 HG3 GLU A 44 6.150 2.354 -9.333 1.00 3.21 H new ATOM 668 N ASN A 45 3.796 1.225 -5.300 1.00 51.22 N ATOM 669 CA ASN A 45 2.991 0.671 -4.199 1.00 4.24 C ATOM 670 C ASN A 45 2.221 1.820 -3.588 1.00 74.34 C ATOM 671 O ASN A 45 2.701 2.547 -2.711 1.00 60.32 O ATOM 672 CB ASN A 45 3.869 -0.025 -3.146 1.00 32.43 C ATOM 673 CG ASN A 45 3.058 -0.604 -1.994 1.00 22.23 C ATOM 674 OD1 ASN A 45 1.903 -0.968 -2.155 1.00 62.30 O ATOM 675 ND2 ASN A 45 3.664 -0.713 -0.844 1.00 72.21 N ATOM 0 H ASN A 45 4.780 1.361 -5.071 1.00 51.22 H new ATOM 0 HA ASN A 45 2.312 -0.092 -4.580 1.00 4.24 H new ATOM 0 HB2 ASN A 45 4.437 -0.824 -3.623 1.00 32.43 H new ATOM 0 HB3 ASN A 45 4.593 0.689 -2.753 1.00 32.43 H new ATOM 0 HD21 ASN A 45 3.173 -1.112 -0.044 1.00 72.21 H new ATOM 0 HD22 ASN A 45 4.629 -0.399 -0.744 1.00 72.21 H new ATOM 682 N ASN A 46 1.044 1.989 -4.121 1.00 65.35 N ATOM 683 CA ASN A 46 0.111 2.984 -3.698 1.00 3.33 C ATOM 684 C ASN A 46 -1.297 2.391 -3.731 1.00 20.33 C ATOM 685 O ASN A 46 -1.997 2.489 -4.748 1.00 12.44 O ATOM 686 CB ASN A 46 0.221 4.222 -4.616 1.00 50.13 C ATOM 687 CG ASN A 46 -0.738 5.356 -4.268 1.00 15.11 C ATOM 688 OD1 ASN A 46 -0.443 6.190 -3.436 1.00 62.32 O ATOM 689 ND2 ASN A 46 -1.863 5.417 -4.935 1.00 21.24 N ATOM 0 H ASN A 46 0.699 1.414 -4.890 1.00 65.35 H new ATOM 0 HA ASN A 46 0.331 3.301 -2.679 1.00 3.33 H new ATOM 0 HB2 ASN A 46 1.242 4.601 -4.573 1.00 50.13 H new ATOM 0 HB3 ASN A 46 0.039 3.913 -5.645 1.00 50.13 H new ATOM 0 HD21 ASN A 46 -2.518 6.179 -4.762 1.00 21.24 H new ATOM 0 HD22 ASN A 46 -2.084 4.702 -5.628 1.00 21.24 H new ATOM 696 N PHE A 47 -1.693 1.700 -2.675 1.00 60.43 N ATOM 697 CA PHE A 47 -3.049 1.183 -2.609 1.00 50.04 C ATOM 698 C PHE A 47 -3.909 2.320 -2.136 1.00 11.45 C ATOM 699 O PHE A 47 -3.516 3.093 -1.257 1.00 15.00 O ATOM 700 CB PHE A 47 -3.165 -0.029 -1.674 1.00 45.44 C ATOM 701 CG PHE A 47 -2.250 -1.170 -2.021 1.00 41.34 C ATOM 702 CD1 PHE A 47 -2.263 -1.732 -3.285 1.00 12.34 C ATOM 703 CD2 PHE A 47 -1.371 -1.673 -1.081 1.00 44.52 C ATOM 704 CE1 PHE A 47 -1.420 -2.772 -3.605 1.00 2.40 C ATOM 705 CE2 PHE A 47 -0.527 -2.715 -1.393 1.00 3.04 C ATOM 706 CZ PHE A 47 -0.550 -3.265 -2.657 1.00 0.20 C ATOM 0 H PHE A 47 -1.108 1.487 -1.867 1.00 60.43 H new ATOM 0 HA PHE A 47 -3.367 0.823 -3.587 1.00 50.04 H new ATOM 0 HB2 PHE A 47 -2.954 0.293 -0.654 1.00 45.44 H new ATOM 0 HB3 PHE A 47 -4.194 -0.387 -1.689 1.00 45.44 H new ATOM 0 HD1 PHE A 47 -2.944 -1.350 -4.031 1.00 12.34 H new ATOM 0 HD2 PHE A 47 -1.346 -1.244 -0.090 1.00 44.52 H new ATOM 0 HE1 PHE A 47 -1.440 -3.200 -4.596 1.00 2.40 H new ATOM 0 HE2 PHE A 47 0.153 -3.101 -0.648 1.00 3.04 H new ATOM 0 HZ PHE A 47 0.113 -4.081 -2.904 1.00 0.20 H new ATOM 716 N ARG A 48 -5.044 2.464 -2.727 1.00 14.50 N ATOM 717 CA ARG A 48 -5.948 3.531 -2.407 1.00 45.44 C ATOM 718 C ARG A 48 -7.006 3.073 -1.370 1.00 10.53 C ATOM 719 O ARG A 48 -7.764 3.877 -0.844 1.00 72.02 O ATOM 720 CB ARG A 48 -6.607 3.966 -3.716 1.00 31.12 C ATOM 721 CG ARG A 48 -7.524 5.171 -3.659 1.00 53.13 C ATOM 722 CD ARG A 48 -8.063 5.486 -5.048 1.00 62.10 C ATOM 723 NE ARG A 48 -8.967 4.442 -5.553 1.00 72.54 N ATOM 724 CZ ARG A 48 -8.680 3.542 -6.524 1.00 42.45 C ATOM 725 NH1 ARG A 48 -7.467 3.493 -7.075 1.00 42.30 N ATOM 726 NH2 ARG A 48 -9.615 2.708 -6.942 1.00 72.52 N ATOM 0 H ARG A 48 -5.382 1.838 -3.458 1.00 14.50 H new ATOM 0 HA ARG A 48 -5.414 4.365 -1.953 1.00 45.44 H new ATOM 0 HB2 ARG A 48 -5.818 4.175 -4.439 1.00 31.12 H new ATOM 0 HB3 ARG A 48 -7.179 3.123 -4.103 1.00 31.12 H new ATOM 0 HG2 ARG A 48 -8.350 4.977 -2.975 1.00 53.13 H new ATOM 0 HG3 ARG A 48 -6.982 6.032 -3.267 1.00 53.13 H new ATOM 0 HD2 ARG A 48 -8.593 6.438 -5.021 1.00 62.10 H new ATOM 0 HD3 ARG A 48 -7.229 5.605 -5.739 1.00 62.10 H new ATOM 0 HE ARG A 48 -9.895 4.391 -5.134 1.00 72.54 H new ATOM 0 HH11 ARG A 48 -6.740 4.139 -6.766 1.00 42.30 H new ATOM 0 HH12 ARG A 48 -7.266 2.810 -7.805 1.00 42.30 H new ATOM 0 HH21 ARG A 48 -10.549 2.743 -6.534 1.00 72.52 H new ATOM 0 HH22 ARG A 48 -9.403 2.029 -7.673 1.00 72.52 H new ATOM 740 N ARG A 49 -7.006 1.764 -1.061 1.00 31.15 N ATOM 741 CA ARG A 49 -8.013 1.241 -0.125 1.00 55.21 C ATOM 742 C ARG A 49 -7.477 0.018 0.713 1.00 30.23 C ATOM 743 O ARG A 49 -6.572 -0.760 0.313 1.00 20.41 O ATOM 744 CB ARG A 49 -9.243 0.856 -0.955 1.00 41.33 C ATOM 745 CG ARG A 49 -10.457 0.407 -0.171 1.00 71.54 C ATOM 746 CD ARG A 49 -11.612 0.090 -1.104 1.00 40.11 C ATOM 747 NE ARG A 49 -12.025 1.258 -1.900 1.00 32.03 N ATOM 748 CZ ARG A 49 -12.226 1.246 -3.229 1.00 62.51 C ATOM 749 NH1 ARG A 49 -11.814 0.208 -3.964 1.00 14.51 N ATOM 750 NH2 ARG A 49 -12.747 2.306 -3.831 1.00 30.43 N ATOM 0 H ARG A 49 -6.349 1.075 -1.428 1.00 31.15 H new ATOM 0 HA ARG A 49 -8.266 2.005 0.610 1.00 55.21 H new ATOM 0 HB2 ARG A 49 -9.526 1.712 -1.567 1.00 41.33 H new ATOM 0 HB3 ARG A 49 -8.960 0.055 -1.638 1.00 41.33 H new ATOM 0 HG2 ARG A 49 -10.208 -0.474 0.420 1.00 71.54 H new ATOM 0 HG3 ARG A 49 -10.753 1.188 0.530 1.00 71.54 H new ATOM 0 HD2 ARG A 49 -11.323 -0.720 -1.774 1.00 40.11 H new ATOM 0 HD3 ARG A 49 -12.460 -0.267 -0.520 1.00 40.11 H new ATOM 0 HE ARG A 49 -12.169 2.140 -1.407 1.00 32.03 H new ATOM 0 HH11 ARG A 49 -11.345 -0.579 -3.517 1.00 14.51 H new ATOM 0 HH12 ARG A 49 -11.969 0.204 -4.972 1.00 14.51 H new ATOM 0 HH21 ARG A 49 -12.996 3.131 -3.286 1.00 30.43 H new ATOM 0 HH22 ARG A 49 -12.899 2.296 -4.840 1.00 30.43 H new ATOM 764 N THR A 50 -7.968 -0.069 1.931 1.00 42.23 N ATOM 765 CA THR A 50 -7.514 -1.079 2.854 1.00 52.21 C ATOM 766 C THR A 50 -8.020 -2.478 2.437 1.00 75.35 C ATOM 767 O THR A 50 -7.372 -3.471 2.723 1.00 25.43 O ATOM 768 CB THR A 50 -7.859 -0.709 4.335 1.00 13.11 C ATOM 769 OG1 THR A 50 -7.154 -1.554 5.248 1.00 4.04 O ATOM 770 CG2 THR A 50 -9.346 -0.801 4.604 1.00 32.32 C ATOM 0 H THR A 50 -8.686 0.553 2.303 1.00 42.23 H new ATOM 0 HA THR A 50 -6.426 -1.119 2.808 1.00 52.21 H new ATOM 0 HB THR A 50 -7.546 0.324 4.486 1.00 13.11 H new ATOM 0 HG1 THR A 50 -7.383 -1.305 6.168 1.00 4.04 H new ATOM 0 HG21 THR A 50 -9.545 -0.537 5.643 1.00 32.32 H new ATOM 0 HG22 THR A 50 -9.878 -0.113 3.946 1.00 32.32 H new ATOM 0 HG23 THR A 50 -9.687 -1.819 4.417 1.00 32.32 H new ATOM 778 N TYR A 51 -9.175 -2.524 1.760 1.00 3.14 N ATOM 779 CA TYR A 51 -9.690 -3.749 1.121 1.00 64.33 C ATOM 780 C TYR A 51 -8.782 -4.128 -0.053 1.00 2.30 C ATOM 781 O TYR A 51 -8.399 -5.270 -0.219 1.00 14.24 O ATOM 782 CB TYR A 51 -11.106 -3.453 0.605 1.00 73.55 C ATOM 783 CG TYR A 51 -11.732 -4.537 -0.238 1.00 32.44 C ATOM 784 CD1 TYR A 51 -12.234 -5.705 0.312 1.00 23.42 C ATOM 785 CD2 TYR A 51 -11.804 -4.371 -1.616 1.00 71.44 C ATOM 786 CE1 TYR A 51 -12.796 -6.674 -0.500 1.00 34.04 C ATOM 787 CE2 TYR A 51 -12.357 -5.325 -2.422 1.00 72.13 C ATOM 788 CZ TYR A 51 -12.850 -6.471 -1.869 1.00 32.11 C ATOM 789 OH TYR A 51 -13.412 -7.421 -2.690 1.00 22.44 O ATOM 0 H TYR A 51 -9.782 -1.713 1.638 1.00 3.14 H new ATOM 0 HA TYR A 51 -9.711 -4.574 1.833 1.00 64.33 H new ATOM 0 HB2 TYR A 51 -11.753 -3.264 1.461 1.00 73.55 H new ATOM 0 HB3 TYR A 51 -11.075 -2.534 0.019 1.00 73.55 H new ATOM 0 HD1 TYR A 51 -12.186 -5.860 1.380 1.00 23.42 H new ATOM 0 HD2 TYR A 51 -11.414 -3.467 -2.060 1.00 71.44 H new ATOM 0 HE1 TYR A 51 -13.190 -7.583 -0.069 1.00 34.04 H new ATOM 0 HE2 TYR A 51 -12.404 -5.173 -3.490 1.00 72.13 H new ATOM 0 HH TYR A 51 -13.368 -7.117 -3.621 1.00 22.44 H new ATOM 799 N ASP A 52 -8.527 -3.125 -0.857 1.00 4.22 N ATOM 800 CA ASP A 52 -7.633 -3.346 -2.023 1.00 34.33 C ATOM 801 C ASP A 52 -6.290 -3.873 -1.579 1.00 74.34 C ATOM 802 O ASP A 52 -5.776 -4.834 -2.141 1.00 62.24 O ATOM 803 CB ASP A 52 -7.459 -2.100 -2.861 1.00 41.21 C ATOM 804 CG ASP A 52 -8.643 -1.822 -3.724 1.00 33.24 C ATOM 805 OD1 ASP A 52 -9.637 -1.264 -3.235 1.00 35.10 O ATOM 806 OD2 ASP A 52 -8.594 -2.155 -4.929 1.00 4.35 O ATOM 0 H ASP A 52 -8.895 -2.179 -0.755 1.00 4.22 H new ATOM 0 HA ASP A 52 -8.116 -4.094 -2.652 1.00 34.33 H new ATOM 0 HB2 ASP A 52 -7.283 -1.247 -2.206 1.00 41.21 H new ATOM 0 HB3 ASP A 52 -6.574 -2.208 -3.488 1.00 41.21 H new ATOM 811 N CYS A 53 -5.770 -3.248 -0.563 1.00 21.23 N ATOM 812 CA CYS A 53 -4.522 -3.747 0.060 1.00 10.04 C ATOM 813 C CYS A 53 -4.704 -5.237 0.553 1.00 50.54 C ATOM 814 O CYS A 53 -3.936 -6.152 0.187 1.00 63.41 O ATOM 815 CB CYS A 53 -4.116 -2.838 1.228 1.00 11.31 C ATOM 816 SG CYS A 53 -2.685 -3.429 2.181 1.00 71.23 S ATOM 0 H CYS A 53 -6.160 -2.408 -0.137 1.00 21.23 H new ATOM 0 HA CYS A 53 -3.728 -3.731 -0.687 1.00 10.04 H new ATOM 0 HB2 CYS A 53 -3.892 -1.845 0.838 1.00 11.31 H new ATOM 0 HB3 CYS A 53 -4.966 -2.732 1.902 1.00 11.31 H new ATOM 821 N GLN A 54 -5.774 -5.415 1.337 1.00 50.23 N ATOM 822 CA GLN A 54 -6.183 -6.703 1.945 1.00 65.00 C ATOM 823 C GLN A 54 -6.249 -7.830 0.910 1.00 73.44 C ATOM 824 O GLN A 54 -5.612 -8.871 1.049 1.00 14.11 O ATOM 825 CB GLN A 54 -7.561 -6.597 2.599 1.00 55.13 C ATOM 826 CG GLN A 54 -8.034 -7.879 3.272 1.00 70.45 C ATOM 827 CD GLN A 54 -9.544 -7.963 3.361 1.00 50.12 C ATOM 828 OE1 GLN A 54 -10.153 -7.493 4.315 1.00 61.52 O ATOM 829 NE2 GLN A 54 -10.158 -8.583 2.379 1.00 42.30 N ATOM 0 H GLN A 54 -6.403 -4.649 1.578 1.00 50.23 H new ATOM 0 HA GLN A 54 -5.424 -6.933 2.693 1.00 65.00 H new ATOM 0 HB2 GLN A 54 -7.538 -5.798 3.340 1.00 55.13 H new ATOM 0 HB3 GLN A 54 -8.289 -6.308 1.841 1.00 55.13 H new ATOM 0 HG2 GLN A 54 -7.657 -8.738 2.716 1.00 70.45 H new ATOM 0 HG3 GLN A 54 -7.610 -7.937 4.275 1.00 70.45 H new ATOM 0 HE21 GLN A 54 -9.620 -8.962 1.600 1.00 42.30 H new ATOM 0 HE22 GLN A 54 -11.173 -8.685 2.396 1.00 42.30 H new ATOM 838 N ARG A 55 -6.986 -7.571 -0.142 1.00 44.12 N ATOM 839 CA ARG A 55 -7.277 -8.573 -1.132 1.00 25.33 C ATOM 840 C ARG A 55 -6.027 -8.875 -1.925 1.00 62.15 C ATOM 841 O ARG A 55 -5.755 -10.060 -2.133 1.00 14.23 O ATOM 842 CB ARG A 55 -8.427 -8.127 -2.038 1.00 14.33 C ATOM 843 CG ARG A 55 -8.893 -9.204 -3.001 1.00 22.00 C ATOM 844 CD ARG A 55 -10.103 -8.756 -3.792 1.00 4.42 C ATOM 845 NE ARG A 55 -10.826 -9.897 -4.374 1.00 52.41 N ATOM 846 CZ ARG A 55 -11.880 -9.804 -5.194 1.00 2.22 C ATOM 847 NH1 ARG A 55 -12.185 -8.645 -5.760 1.00 10.50 N ATOM 848 NH2 ARG A 55 -12.587 -10.892 -5.502 1.00 71.11 N ATOM 0 H ARG A 55 -7.400 -6.659 -0.334 1.00 44.12 H new ATOM 0 HA ARG A 55 -7.600 -9.488 -0.635 1.00 25.33 H new ATOM 0 HB2 ARG A 55 -9.268 -7.817 -1.418 1.00 14.33 H new ATOM 0 HB3 ARG A 55 -8.112 -7.253 -2.608 1.00 14.33 H new ATOM 0 HG2 ARG A 55 -8.083 -9.457 -3.685 1.00 22.00 H new ATOM 0 HG3 ARG A 55 -9.135 -10.110 -2.445 1.00 22.00 H new ATOM 0 HD2 ARG A 55 -10.774 -8.193 -3.143 1.00 4.42 H new ATOM 0 HD3 ARG A 55 -9.788 -8.081 -4.588 1.00 4.42 H new ATOM 0 HE ARG A 55 -10.499 -10.833 -4.134 1.00 52.41 H new ATOM 0 HH11 ARG A 55 -11.616 -7.820 -5.571 1.00 10.50 H new ATOM 0 HH12 ARG A 55 -12.989 -8.578 -6.384 1.00 10.50 H new ATOM 0 HH21 ARG A 55 -12.325 -11.798 -5.113 1.00 71.11 H new ATOM 0 HH22 ARG A 55 -13.390 -10.819 -6.127 1.00 71.11 H new ATOM 862 N THR A 56 -5.208 -7.937 -2.350 1.00 52.43 N ATOM 863 CA THR A 56 -4.094 -8.280 -3.178 1.00 32.42 C ATOM 864 C THR A 56 -2.912 -8.903 -2.413 1.00 55.31 C ATOM 865 O THR A 56 -2.292 -9.856 -2.907 1.00 42.32 O ATOM 866 CB THR A 56 -3.643 -7.064 -4.077 1.00 62.14 C ATOM 867 OG1 THR A 56 -2.615 -7.450 -4.992 1.00 2.42 O ATOM 868 CG2 THR A 56 -3.125 -5.910 -3.241 1.00 12.21 C ATOM 0 H THR A 56 -5.298 -6.944 -2.134 1.00 52.43 H new ATOM 0 HA THR A 56 -4.452 -9.070 -3.838 1.00 32.42 H new ATOM 0 HB THR A 56 -4.529 -6.745 -4.626 1.00 62.14 H new ATOM 0 HG1 THR A 56 -2.356 -6.678 -5.537 1.00 2.42 H new ATOM 0 HG21 THR A 56 -2.824 -5.092 -3.896 1.00 12.21 H new ATOM 0 HG22 THR A 56 -3.911 -5.566 -2.569 1.00 12.21 H new ATOM 0 HG23 THR A 56 -2.267 -6.241 -2.656 1.00 12.21 H new ATOM 876 N CYS A 57 -2.593 -8.428 -1.221 1.00 72.43 N ATOM 877 CA CYS A 57 -1.405 -8.898 -0.521 1.00 42.14 C ATOM 878 C CYS A 57 -1.661 -9.986 0.512 1.00 74.02 C ATOM 879 O CYS A 57 -0.729 -10.699 0.894 1.00 30.23 O ATOM 880 CB CYS A 57 -0.613 -7.755 0.039 1.00 50.54 C ATOM 881 SG CYS A 57 -0.212 -6.505 -1.203 1.00 72.22 S ATOM 0 H CYS A 57 -3.133 -7.723 -0.719 1.00 72.43 H new ATOM 0 HA CYS A 57 -0.799 -9.390 -1.282 1.00 42.14 H new ATOM 0 HB2 CYS A 57 -1.177 -7.290 0.847 1.00 50.54 H new ATOM 0 HB3 CYS A 57 0.310 -8.137 0.474 1.00 50.54 H new ATOM 886 N LEU A 58 -2.879 -10.156 0.951 1.00 55.13 N ATOM 887 CA LEU A 58 -3.130 -11.161 1.965 1.00 53.54 C ATOM 888 C LEU A 58 -3.655 -12.428 1.328 1.00 20.52 C ATOM 889 O LEU A 58 -3.472 -13.517 1.884 1.00 0.52 O ATOM 890 CB LEU A 58 -4.125 -10.634 3.020 1.00 25.31 C ATOM 891 CG LEU A 58 -4.490 -11.577 4.177 1.00 32.44 C ATOM 892 CD1 LEU A 58 -3.288 -11.853 5.064 1.00 21.32 C ATOM 893 CD2 LEU A 58 -5.639 -11.003 4.991 1.00 62.01 C ATOM 0 H LEU A 58 -3.696 -9.632 0.638 1.00 55.13 H new ATOM 0 HA LEU A 58 -2.189 -11.387 2.467 1.00 53.54 H new ATOM 0 HB2 LEU A 58 -3.711 -9.720 3.447 1.00 25.31 H new ATOM 0 HB3 LEU A 58 -5.046 -10.358 2.507 1.00 25.31 H new ATOM 0 HG LEU A 58 -4.810 -12.526 3.748 1.00 32.44 H new ATOM 0 HD11 LEU A 58 -3.579 -12.523 5.873 1.00 21.32 H new ATOM 0 HD12 LEU A 58 -2.499 -12.319 4.473 1.00 21.32 H new ATOM 0 HD13 LEU A 58 -2.922 -10.916 5.483 1.00 21.32 H new ATOM 0 HD21 LEU A 58 -5.884 -11.684 5.806 1.00 62.01 H new ATOM 0 HD22 LEU A 58 -5.347 -10.036 5.402 1.00 62.01 H new ATOM 0 HD23 LEU A 58 -6.511 -10.876 4.350 1.00 62.01 H new ATOM 905 N TYR A 59 -4.215 -12.345 0.147 1.00 60.23 N ATOM 906 CA TYR A 59 -4.781 -13.510 -0.449 1.00 33.32 C ATOM 907 C TYR A 59 -3.863 -14.188 -1.442 1.00 73.35 C ATOM 908 O TYR A 59 -4.003 -14.018 -2.661 1.00 63.41 O ATOM 909 CB TYR A 59 -6.192 -13.265 -0.988 1.00 13.50 C ATOM 910 CG TYR A 59 -7.173 -13.001 0.128 1.00 12.44 C ATOM 911 CD1 TYR A 59 -7.383 -11.731 0.647 1.00 12.01 C ATOM 912 CD2 TYR A 59 -7.858 -14.061 0.696 1.00 44.00 C ATOM 913 CE1 TYR A 59 -8.259 -11.534 1.701 1.00 70.52 C ATOM 914 CE2 TYR A 59 -8.719 -13.877 1.743 1.00 14.24 C ATOM 915 CZ TYR A 59 -8.921 -12.621 2.244 1.00 21.45 C ATOM 916 OH TYR A 59 -9.775 -12.453 3.317 1.00 21.20 O ATOM 0 H TYR A 59 -4.287 -11.492 -0.407 1.00 60.23 H new ATOM 0 HA TYR A 59 -4.893 -14.233 0.359 1.00 33.32 H new ATOM 0 HB2 TYR A 59 -6.179 -12.416 -1.671 1.00 13.50 H new ATOM 0 HB3 TYR A 59 -6.518 -14.131 -1.563 1.00 13.50 H new ATOM 0 HD1 TYR A 59 -6.858 -10.887 0.224 1.00 12.01 H new ATOM 0 HD2 TYR A 59 -7.709 -15.056 0.304 1.00 44.00 H new ATOM 0 HE1 TYR A 59 -8.424 -10.542 2.095 1.00 70.52 H new ATOM 0 HE2 TYR A 59 -9.238 -14.721 2.173 1.00 14.24 H new ATOM 0 HH TYR A 59 -10.156 -13.320 3.571 1.00 21.20 H new ATOM 926 N THR A 60 -2.901 -14.903 -0.928 1.00 24.41 N ATOM 927 CA THR A 60 -1.849 -15.490 -1.702 1.00 73.03 C ATOM 928 C THR A 60 -1.025 -16.358 -0.749 1.00 70.24 C ATOM 929 O THR A 60 -1.124 -17.600 -0.825 1.00 23.41 O ATOM 930 CB THR A 60 -0.974 -14.392 -2.465 1.00 13.25 C ATOM 931 OG1 THR A 60 0.111 -14.972 -3.238 1.00 0.24 O ATOM 932 CG2 THR A 60 -0.427 -13.310 -1.530 1.00 34.23 C ATOM 933 OXT THR A 60 -0.392 -15.810 0.172 1.00 0.00 O ATOM 0 H THR A 60 -2.828 -15.098 0.071 1.00 24.41 H new ATOM 0 HA THR A 60 -2.259 -16.107 -2.501 1.00 73.03 H new ATOM 0 HB THR A 60 -1.668 -13.918 -3.159 1.00 13.25 H new ATOM 0 HG1 THR A 60 0.612 -14.258 -3.685 1.00 0.24 H new ATOM 0 HG21 THR A 60 0.159 -12.593 -2.106 1.00 34.23 H new ATOM 0 HG22 THR A 60 -1.256 -12.795 -1.045 1.00 34.23 H new ATOM 0 HG23 THR A 60 0.207 -13.770 -0.772 1.00 34.23 H new