USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 41 SER OG : rot 160:sc= -0.396 USER MOD Set 1.2: A 44 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 24 THR OG1 : rot 118:sc=0.000491 USER MOD Set 2.2: A 26 SER OG : rot 180:sc=-0.00966 USER MOD Single : A 1 GLY N :NH3+ -173:sc= 0 (180deg=-0.0354) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 11:sc= 0.392 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.82 K(o=-0.82,f=-0.23) USER MOD Single : A 20 LYS NZ :NH3+ 144:sc= -0.342 (180deg=-1.69!) USER MOD Single : A 23 ASN : amide:sc= -2.78! K(o=-2.8!,f=-0.66) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 34 THR OG1 : rot -57:sc= 1.17 USER MOD Single : A 36 THR OG1 : rot 47:sc= 0.537 USER MOD Single : A 39 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0529) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.062 -14.959 2.926 1.00 0.00 N ATOM 2 CA GLY A 1 10.692 -14.583 3.219 1.00 0.00 C ATOM 3 C GLY A 1 10.373 -14.660 4.699 1.00 0.00 C ATOM 4 O GLY A 1 9.681 -13.796 5.237 1.00 0.00 O ATOM 0 H1 GLY A 1 12.265 -14.777 1.922 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.710 -14.399 3.517 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.195 -15.970 3.128 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.513 -13.568 2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.014 -15.236 2.670 1.00 0.00 H new ATOM 8 N SER A 2 10.876 -15.698 5.358 1.00 0.00 N ATOM 9 CA SER A 2 10.636 -15.888 6.784 1.00 0.00 C ATOM 10 C SER A 2 9.205 -15.506 7.149 1.00 0.00 C ATOM 11 O SER A 2 8.964 -14.868 8.173 1.00 0.00 O ATOM 12 CB SER A 2 11.624 -15.055 7.604 1.00 0.00 C ATOM 13 OG SER A 2 12.919 -15.630 7.579 1.00 0.00 O ATOM 0 H SER A 2 11.453 -16.421 4.928 1.00 0.00 H new ATOM 0 HA SER A 2 10.782 -16.943 7.015 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.665 -14.040 7.208 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.275 -14.981 8.634 1.00 0.00 H new ATOM 0 HG SER A 2 13.532 -15.078 8.109 1.00 0.00 H new ATOM 19 N SER A 3 8.259 -15.903 6.304 1.00 0.00 N ATOM 20 CA SER A 3 6.852 -15.600 6.535 1.00 0.00 C ATOM 21 C SER A 3 6.124 -16.808 7.116 1.00 0.00 C ATOM 22 O SER A 3 5.700 -17.702 6.385 1.00 0.00 O ATOM 23 CB SER A 3 6.181 -15.165 5.230 1.00 0.00 C ATOM 24 OG SER A 3 4.771 -15.136 5.366 1.00 0.00 O ATOM 0 H SER A 3 8.442 -16.435 5.453 1.00 0.00 H new ATOM 0 HA SER A 3 6.795 -14.783 7.254 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.542 -14.177 4.944 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.458 -15.850 4.429 1.00 0.00 H new ATOM 0 HG SER A 3 4.366 -14.854 4.519 1.00 0.00 H new ATOM 30 N GLY A 4 5.983 -16.827 8.438 1.00 0.00 N ATOM 31 CA GLY A 4 5.307 -17.929 9.097 1.00 0.00 C ATOM 32 C GLY A 4 4.300 -17.458 10.128 1.00 0.00 C ATOM 33 O GLY A 4 4.569 -17.493 11.328 1.00 0.00 O ATOM 0 H GLY A 4 6.325 -16.098 9.064 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.799 -18.539 8.350 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.046 -18.568 9.581 1.00 0.00 H new ATOM 37 N SER A 5 3.138 -17.016 9.658 1.00 0.00 N ATOM 38 CA SER A 5 2.089 -16.531 10.548 1.00 0.00 C ATOM 39 C SER A 5 0.711 -16.746 9.930 1.00 0.00 C ATOM 40 O SER A 5 0.535 -16.623 8.718 1.00 0.00 O ATOM 41 CB SER A 5 2.297 -15.047 10.854 1.00 0.00 C ATOM 42 OG SER A 5 3.343 -14.861 11.793 1.00 0.00 O ATOM 0 H SER A 5 2.899 -16.984 8.667 1.00 0.00 H new ATOM 0 HA SER A 5 2.144 -17.098 11.478 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.531 -14.512 9.934 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.373 -14.620 11.245 1.00 0.00 H new ATOM 0 HG SER A 5 3.824 -15.705 11.918 1.00 0.00 H new ATOM 48 N SER A 6 -0.265 -17.068 10.774 1.00 0.00 N ATOM 49 CA SER A 6 -1.627 -17.305 10.312 1.00 0.00 C ATOM 50 C SER A 6 -2.096 -16.175 9.400 1.00 0.00 C ATOM 51 O SER A 6 -1.695 -15.024 9.563 1.00 0.00 O ATOM 52 CB SER A 6 -2.576 -17.440 11.504 1.00 0.00 C ATOM 53 OG SER A 6 -3.894 -17.739 11.076 1.00 0.00 O ATOM 0 H SER A 6 -0.137 -17.171 11.781 1.00 0.00 H new ATOM 0 HA SER A 6 -1.635 -18.235 9.743 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.219 -18.226 12.169 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.578 -16.513 12.078 1.00 0.00 H new ATOM 0 HG SER A 6 -4.481 -17.822 11.857 1.00 0.00 H new ATOM 59 N GLY A 7 -2.948 -16.515 8.437 1.00 0.00 N ATOM 60 CA GLY A 7 -3.457 -15.519 7.512 1.00 0.00 C ATOM 61 C GLY A 7 -4.972 -15.509 7.447 1.00 0.00 C ATOM 62 O GLY A 7 -5.570 -16.182 6.608 1.00 0.00 O ATOM 0 H GLY A 7 -3.294 -17.462 8.281 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.103 -14.533 7.813 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.055 -15.712 6.517 1.00 0.00 H new ATOM 66 N THR A 8 -5.595 -14.744 8.338 1.00 0.00 N ATOM 67 CA THR A 8 -7.049 -14.651 8.381 1.00 0.00 C ATOM 68 C THR A 8 -7.573 -13.728 7.287 1.00 0.00 C ATOM 69 O THR A 8 -7.585 -12.508 7.443 1.00 0.00 O ATOM 70 CB THR A 8 -7.539 -14.137 9.748 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.118 -15.029 10.786 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.055 -14.009 9.766 1.00 0.00 C ATOM 0 H THR A 8 -5.115 -14.180 9.039 1.00 0.00 H new ATOM 0 HA THR A 8 -7.435 -15.658 8.220 1.00 0.00 H new ATOM 0 HB THR A 8 -7.105 -13.152 9.918 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.432 -14.694 11.652 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.378 -13.644 10.741 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.370 -13.307 8.994 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.505 -14.984 9.576 1.00 0.00 H new ATOM 80 N GLY A 9 -8.008 -14.320 6.178 1.00 0.00 N ATOM 81 CA GLY A 9 -8.528 -13.535 5.074 1.00 0.00 C ATOM 82 C GLY A 9 -7.535 -12.503 4.576 1.00 0.00 C ATOM 83 O GLY A 9 -7.463 -11.396 5.108 1.00 0.00 O ATOM 0 H GLY A 9 -8.009 -15.328 6.025 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.797 -14.201 4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.442 -13.032 5.389 1.00 0.00 H new ATOM 87 N GLU A 10 -6.766 -12.868 3.555 1.00 0.00 N ATOM 88 CA GLU A 10 -5.770 -11.966 2.989 1.00 0.00 C ATOM 89 C GLU A 10 -6.439 -10.850 2.191 1.00 0.00 C ATOM 90 O GLU A 10 -7.640 -10.893 1.928 1.00 0.00 O ATOM 91 CB GLU A 10 -4.801 -12.739 2.092 1.00 0.00 C ATOM 92 CG GLU A 10 -3.406 -12.139 2.045 1.00 0.00 C ATOM 93 CD GLU A 10 -2.356 -13.138 1.600 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.716 -14.107 0.899 1.00 0.00 O ATOM 95 OE2 GLU A 10 -1.172 -12.952 1.953 1.00 0.00 O ATOM 0 H GLU A 10 -6.814 -13.781 3.103 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.213 -11.518 3.812 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.733 -13.768 2.446 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.206 -12.776 1.081 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.404 -11.288 1.364 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.145 -11.759 3.032 1.00 0.00 H new ATOM 102 N LYS A 11 -5.651 -9.850 1.810 1.00 0.00 N ATOM 103 CA LYS A 11 -6.164 -8.722 1.042 1.00 0.00 C ATOM 104 C LYS A 11 -5.583 -8.715 -0.368 1.00 0.00 C ATOM 105 O LYS A 11 -4.551 -9.328 -0.644 1.00 0.00 O ATOM 106 CB LYS A 11 -5.832 -7.405 1.748 1.00 0.00 C ATOM 107 CG LYS A 11 -6.904 -6.952 2.724 1.00 0.00 C ATOM 108 CD LYS A 11 -6.867 -7.762 4.009 1.00 0.00 C ATOM 109 CE LYS A 11 -5.951 -7.126 5.043 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.772 -7.997 6.237 1.00 0.00 N ATOM 0 H LYS A 11 -4.654 -9.798 2.021 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.247 -8.826 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.889 -7.517 2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.683 -6.628 0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.764 -5.896 2.955 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.885 -7.050 2.259 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.874 -7.846 4.417 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.525 -8.774 3.792 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.979 -6.924 4.592 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.364 -6.166 5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.141 -7.528 6.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.696 -8.169 6.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.354 -8.904 5.946 1.00 0.00 H new ATOM 124 N PRO A 12 -6.257 -8.003 -1.284 1.00 0.00 N ATOM 125 CA PRO A 12 -5.825 -7.898 -2.680 1.00 0.00 C ATOM 126 C PRO A 12 -4.552 -7.071 -2.832 1.00 0.00 C ATOM 127 O PRO A 12 -3.687 -7.389 -3.647 1.00 0.00 O ATOM 128 CB PRO A 12 -7.002 -7.198 -3.364 1.00 0.00 C ATOM 129 CG PRO A 12 -7.671 -6.431 -2.276 1.00 0.00 C ATOM 130 CD PRO A 12 -7.494 -7.247 -1.026 1.00 0.00 C ATOM 0 HA PRO A 12 -5.584 -8.872 -3.107 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.661 -6.538 -4.162 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.683 -7.919 -3.816 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.225 -5.443 -2.164 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.728 -6.280 -2.497 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.402 -6.615 -0.143 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.342 -7.910 -0.856 1.00 0.00 H new ATOM 138 N PHE A 13 -4.446 -6.008 -2.042 1.00 0.00 N ATOM 139 CA PHE A 13 -3.279 -5.134 -2.089 1.00 0.00 C ATOM 140 C PHE A 13 -2.291 -5.486 -0.981 1.00 0.00 C ATOM 141 O PHE A 13 -2.678 -5.683 0.170 1.00 0.00 O ATOM 142 CB PHE A 13 -3.705 -3.670 -1.961 1.00 0.00 C ATOM 143 CG PHE A 13 -4.834 -3.292 -2.878 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.579 -2.843 -4.164 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.149 -3.386 -2.454 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.615 -2.495 -5.010 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.189 -3.040 -3.295 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.922 -2.593 -4.575 1.00 0.00 C ATOM 0 H PHE A 13 -5.154 -5.731 -1.362 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.787 -5.279 -3.051 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.003 -3.475 -0.931 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.847 -3.031 -2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.559 -2.764 -4.509 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.364 -3.734 -1.454 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.403 -2.147 -6.010 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.210 -3.119 -2.952 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.734 -2.321 -5.234 1.00 0.00 H new ATOM 158 N GLU A 14 -1.013 -5.564 -1.339 1.00 0.00 N ATOM 159 CA GLU A 14 0.031 -5.894 -0.375 1.00 0.00 C ATOM 160 C GLU A 14 1.279 -5.050 -0.614 1.00 0.00 C ATOM 161 O GLU A 14 1.599 -4.701 -1.751 1.00 0.00 O ATOM 162 CB GLU A 14 0.384 -7.381 -0.461 1.00 0.00 C ATOM 163 CG GLU A 14 1.023 -7.928 0.804 1.00 0.00 C ATOM 164 CD GLU A 14 1.136 -9.441 0.793 1.00 0.00 C ATOM 165 OE1 GLU A 14 1.279 -10.018 -0.305 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.081 -10.047 1.884 1.00 0.00 O ATOM 0 H GLU A 14 -0.676 -5.403 -2.288 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.349 -5.675 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.521 -7.949 -0.676 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.064 -7.537 -1.298 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.016 -7.494 0.922 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.435 -7.617 1.667 1.00 0.00 H new ATOM 173 N CYS A 15 1.981 -4.723 0.466 1.00 0.00 N ATOM 174 CA CYS A 15 3.193 -3.919 0.376 1.00 0.00 C ATOM 175 C CYS A 15 4.280 -4.658 -0.400 1.00 0.00 C ATOM 176 O CYS A 15 4.084 -5.791 -0.837 1.00 0.00 O ATOM 177 CB CYS A 15 3.701 -3.565 1.775 1.00 0.00 C ATOM 178 SG CYS A 15 4.599 -1.983 1.863 1.00 0.00 S ATOM 0 H CYS A 15 1.731 -5.003 1.414 1.00 0.00 H new ATOM 0 HA CYS A 15 2.950 -3.000 -0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.853 -3.527 2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.357 -4.363 2.124 1.00 0.00 H new ATOM 183 N SER A 16 5.427 -4.007 -0.566 1.00 0.00 N ATOM 184 CA SER A 16 6.545 -4.600 -1.291 1.00 0.00 C ATOM 185 C SER A 16 7.752 -4.780 -0.376 1.00 0.00 C ATOM 186 O SER A 16 8.581 -5.663 -0.593 1.00 0.00 O ATOM 187 CB SER A 16 6.924 -3.726 -2.489 1.00 0.00 C ATOM 188 OG SER A 16 7.981 -4.309 -3.231 1.00 0.00 O ATOM 0 H SER A 16 5.607 -3.069 -0.208 1.00 0.00 H new ATOM 0 HA SER A 16 6.234 -5.581 -1.650 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.055 -3.590 -3.133 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.222 -2.737 -2.142 1.00 0.00 H new ATOM 0 HG SER A 16 8.204 -3.733 -3.992 1.00 0.00 H new ATOM 194 N GLU A 17 7.843 -3.936 0.647 1.00 0.00 N ATOM 195 CA GLU A 17 8.949 -4.001 1.594 1.00 0.00 C ATOM 196 C GLU A 17 8.600 -4.900 2.777 1.00 0.00 C ATOM 197 O GLU A 17 9.243 -5.926 3.003 1.00 0.00 O ATOM 198 CB GLU A 17 9.306 -2.600 2.093 1.00 0.00 C ATOM 199 CG GLU A 17 10.199 -1.823 1.140 1.00 0.00 C ATOM 200 CD GLU A 17 11.666 -2.168 1.304 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.985 -3.372 1.396 1.00 0.00 O ATOM 202 OE2 GLU A 17 12.495 -1.235 1.339 1.00 0.00 O ATOM 0 H GLU A 17 7.164 -3.200 0.841 1.00 0.00 H new ATOM 0 HA GLU A 17 9.810 -4.425 1.078 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.387 -2.037 2.257 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.805 -2.684 3.058 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.894 -2.028 0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.060 -0.755 1.307 1.00 0.00 H new ATOM 209 N CYS A 18 7.577 -4.508 3.529 1.00 0.00 N ATOM 210 CA CYS A 18 7.142 -5.276 4.689 1.00 0.00 C ATOM 211 C CYS A 18 6.115 -6.331 4.289 1.00 0.00 C ATOM 212 O CYS A 18 5.734 -7.178 5.096 1.00 0.00 O ATOM 213 CB CYS A 18 6.547 -4.346 5.748 1.00 0.00 C ATOM 214 SG CYS A 18 4.853 -3.785 5.379 1.00 0.00 S ATOM 0 H CYS A 18 7.034 -3.662 3.355 1.00 0.00 H new ATOM 0 HA CYS A 18 8.013 -5.782 5.106 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.547 -4.861 6.709 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.192 -3.474 5.854 1.00 0.00 H new ATOM 219 N GLN A 19 5.672 -6.273 3.037 1.00 0.00 N ATOM 220 CA GLN A 19 4.689 -7.223 2.529 1.00 0.00 C ATOM 221 C GLN A 19 3.445 -7.242 3.411 1.00 0.00 C ATOM 222 O GLN A 19 2.917 -8.306 3.736 1.00 0.00 O ATOM 223 CB GLN A 19 5.296 -8.625 2.454 1.00 0.00 C ATOM 224 CG GLN A 19 6.412 -8.751 1.429 1.00 0.00 C ATOM 225 CD GLN A 19 5.895 -8.770 0.004 1.00 0.00 C ATOM 226 OE1 GLN A 19 5.054 -9.596 -0.353 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.397 -7.858 -0.821 1.00 0.00 N ATOM 0 H GLN A 19 5.978 -5.578 2.356 1.00 0.00 H new ATOM 0 HA GLN A 19 4.398 -6.906 1.528 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.683 -8.897 3.436 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.510 -9.340 2.212 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.106 -7.919 1.549 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.974 -9.665 1.620 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.092 -7.192 -0.483 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.087 -7.823 -1.792 1.00 0.00 H new ATOM 236 N LYS A 20 2.980 -6.058 3.795 1.00 0.00 N ATOM 237 CA LYS A 20 1.797 -5.937 4.639 1.00 0.00 C ATOM 238 C LYS A 20 0.523 -6.008 3.802 1.00 0.00 C ATOM 239 O LYS A 20 0.521 -5.647 2.626 1.00 0.00 O ATOM 240 CB LYS A 20 1.834 -4.621 5.419 1.00 0.00 C ATOM 241 CG LYS A 20 0.497 -4.237 6.028 1.00 0.00 C ATOM 242 CD LYS A 20 0.661 -3.195 7.121 1.00 0.00 C ATOM 243 CE LYS A 20 1.015 -3.836 8.455 1.00 0.00 C ATOM 244 NZ LYS A 20 2.487 -3.965 8.635 1.00 0.00 N ATOM 0 H LYS A 20 3.405 -5.168 3.535 1.00 0.00 H new ATOM 0 HA LYS A 20 1.796 -6.769 5.343 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.576 -4.700 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.163 -3.823 4.753 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.160 -3.849 5.250 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.015 -5.124 6.439 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.441 -2.489 6.837 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.263 -2.626 7.224 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.601 -3.238 9.267 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.554 -4.822 8.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.730 -3.807 9.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.789 -4.919 8.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.972 -3.259 8.045 1.00 0.00 H new ATOM 258 N ALA A 21 -0.558 -6.475 4.418 1.00 0.00 N ATOM 259 CA ALA A 21 -1.839 -6.590 3.731 1.00 0.00 C ATOM 260 C ALA A 21 -2.660 -5.314 3.885 1.00 0.00 C ATOM 261 O ALA A 21 -2.669 -4.694 4.949 1.00 0.00 O ATOM 262 CB ALA A 21 -2.615 -7.787 4.259 1.00 0.00 C ATOM 0 H ALA A 21 -0.572 -6.780 5.391 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.643 -6.739 2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.569 -7.861 3.737 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.039 -8.697 4.092 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.794 -7.662 5.327 1.00 0.00 H new ATOM 268 N PHE A 22 -3.349 -4.927 2.817 1.00 0.00 N ATOM 269 CA PHE A 22 -4.173 -3.724 2.833 1.00 0.00 C ATOM 270 C PHE A 22 -5.483 -3.952 2.084 1.00 0.00 C ATOM 271 O PHE A 22 -5.488 -4.445 0.957 1.00 0.00 O ATOM 272 CB PHE A 22 -3.413 -2.552 2.209 1.00 0.00 C ATOM 273 CG PHE A 22 -2.288 -2.044 3.064 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.519 -1.086 4.039 1.00 0.00 C ATOM 275 CD2 PHE A 22 -0.999 -2.522 2.893 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.487 -0.617 4.828 1.00 0.00 C ATOM 277 CE2 PHE A 22 0.037 -2.057 3.680 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.206 -1.102 4.648 1.00 0.00 C ATOM 0 H PHE A 22 -3.353 -5.429 1.929 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.405 -3.486 3.871 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.014 -2.861 1.243 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.111 -1.737 2.019 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.518 -0.702 4.183 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.802 -3.267 2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.681 0.128 5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.037 -2.440 3.538 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.603 -0.736 5.262 1.00 0.00 H new ATOM 288 N ASN A 23 -6.592 -3.589 2.720 1.00 0.00 N ATOM 289 CA ASN A 23 -7.909 -3.755 2.115 1.00 0.00 C ATOM 290 C ASN A 23 -7.996 -3.007 0.788 1.00 0.00 C ATOM 291 O ASN A 23 -8.392 -3.573 -0.232 1.00 0.00 O ATOM 292 CB ASN A 23 -8.997 -3.254 3.068 1.00 0.00 C ATOM 293 CG ASN A 23 -10.394 -3.511 2.535 1.00 0.00 C ATOM 294 OD1 ASN A 23 -10.848 -4.653 2.479 1.00 0.00 O ATOM 295 ND2 ASN A 23 -11.081 -2.445 2.142 1.00 0.00 N ATOM 0 H ASN A 23 -6.605 -3.178 3.654 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.063 -4.817 1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.884 -3.745 4.035 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.866 -2.185 3.236 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.026 -2.554 1.775 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.663 -1.517 2.207 1.00 0.00 H new ATOM 302 N THR A 24 -7.623 -1.731 0.808 1.00 0.00 N ATOM 303 CA THR A 24 -7.659 -0.905 -0.392 1.00 0.00 C ATOM 304 C THR A 24 -6.267 -0.397 -0.752 1.00 0.00 C ATOM 305 O THR A 24 -5.405 -0.251 0.115 1.00 0.00 O ATOM 306 CB THR A 24 -8.604 0.298 -0.218 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.148 1.127 0.857 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.026 -0.166 0.061 1.00 0.00 C ATOM 0 H THR A 24 -7.292 -1.247 1.643 1.00 0.00 H new ATOM 0 HA THR A 24 -8.032 -1.536 -1.199 1.00 0.00 H new ATOM 0 HB THR A 24 -8.601 0.871 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.916 2.014 0.510 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.675 0.702 0.180 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.381 -0.773 -0.772 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.042 -0.760 0.975 1.00 0.00 H new ATOM 316 N LYS A 25 -6.055 -0.127 -2.035 1.00 0.00 N ATOM 317 CA LYS A 25 -4.768 0.369 -2.510 1.00 0.00 C ATOM 318 C LYS A 25 -4.391 1.668 -1.806 1.00 0.00 C ATOM 319 O LYS A 25 -3.304 1.786 -1.240 1.00 0.00 O ATOM 320 CB LYS A 25 -4.811 0.590 -4.024 1.00 0.00 C ATOM 321 CG LYS A 25 -3.441 0.579 -4.679 1.00 0.00 C ATOM 322 CD LYS A 25 -3.534 0.256 -6.161 1.00 0.00 C ATOM 323 CE LYS A 25 -2.159 0.202 -6.808 1.00 0.00 C ATOM 324 NZ LYS A 25 -2.246 -0.005 -8.280 1.00 0.00 N ATOM 0 H LYS A 25 -6.758 -0.243 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.011 -0.380 -2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.428 -0.185 -4.479 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.295 1.545 -4.230 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.966 1.551 -4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.806 -0.156 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.038 -0.701 -6.295 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.143 1.009 -6.661 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.624 1.130 -6.603 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.579 -0.606 -6.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.288 -0.036 -8.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.734 -0.902 -8.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.777 0.779 -8.710 1.00 0.00 H new ATOM 338 N SER A 26 -5.296 2.640 -1.844 1.00 0.00 N ATOM 339 CA SER A 26 -5.058 3.932 -1.211 1.00 0.00 C ATOM 340 C SER A 26 -4.433 3.754 0.170 1.00 0.00 C ATOM 341 O SER A 26 -3.522 4.488 0.550 1.00 0.00 O ATOM 342 CB SER A 26 -6.366 4.716 -1.093 1.00 0.00 C ATOM 343 OG SER A 26 -7.217 4.144 -0.115 1.00 0.00 O ATOM 0 H SER A 26 -6.201 2.558 -2.307 1.00 0.00 H new ATOM 0 HA SER A 26 -4.363 4.492 -1.837 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.150 5.752 -0.831 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.873 4.730 -2.058 1.00 0.00 H new ATOM 0 HG SER A 26 -8.046 4.664 -0.058 1.00 0.00 H new ATOM 349 N ASN A 27 -4.930 2.771 0.915 1.00 0.00 N ATOM 350 CA ASN A 27 -4.421 2.495 2.253 1.00 0.00 C ATOM 351 C ASN A 27 -2.965 2.044 2.200 1.00 0.00 C ATOM 352 O ASN A 27 -2.125 2.529 2.959 1.00 0.00 O ATOM 353 CB ASN A 27 -5.275 1.424 2.934 1.00 0.00 C ATOM 354 CG ASN A 27 -5.321 1.593 4.441 1.00 0.00 C ATOM 355 OD1 ASN A 27 -4.345 2.016 5.060 1.00 0.00 O ATOM 356 ND2 ASN A 27 -6.460 1.262 5.038 1.00 0.00 N ATOM 0 H ASN A 27 -5.684 2.153 0.615 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.475 3.417 2.833 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.289 1.464 2.536 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.877 0.438 2.694 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.551 1.354 6.050 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.244 0.915 4.485 1.00 0.00 H new ATOM 363 N LEU A 28 -2.673 1.113 1.299 1.00 0.00 N ATOM 364 CA LEU A 28 -1.318 0.595 1.145 1.00 0.00 C ATOM 365 C LEU A 28 -0.370 1.687 0.656 1.00 0.00 C ATOM 366 O LEU A 28 0.791 1.742 1.062 1.00 0.00 O ATOM 367 CB LEU A 28 -1.308 -0.580 0.166 1.00 0.00 C ATOM 368 CG LEU A 28 0.064 -1.001 -0.363 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.964 -1.445 0.779 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.080 -2.112 -1.394 1.00 0.00 C ATOM 0 H LEU A 28 -3.356 0.701 0.664 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.974 0.250 2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.766 -1.439 0.656 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.940 -0.324 -0.684 1.00 0.00 H new ATOM 0 HG LEU A 28 0.525 -0.140 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.935 -1.741 0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.094 -0.621 1.481 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.509 -2.292 1.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.906 -2.399 -1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.562 -2.975 -0.934 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.687 -1.759 -2.227 1.00 0.00 H new ATOM 382 N ILE A 29 -0.874 2.554 -0.216 1.00 0.00 N ATOM 383 CA ILE A 29 -0.074 3.645 -0.757 1.00 0.00 C ATOM 384 C ILE A 29 0.407 4.576 0.351 1.00 0.00 C ATOM 385 O ILE A 29 1.590 4.907 0.429 1.00 0.00 O ATOM 386 CB ILE A 29 -0.867 4.465 -1.792 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.315 3.569 -2.949 1.00 0.00 C ATOM 388 CG2 ILE A 29 -0.025 5.623 -2.308 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.308 4.233 -3.877 1.00 0.00 C ATOM 0 H ILE A 29 -1.833 2.522 -0.563 1.00 0.00 H new ATOM 0 HA ILE A 29 0.787 3.191 -1.247 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.754 4.873 -1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.440 3.266 -3.523 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.760 2.661 -2.543 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.599 6.193 -3.039 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.250 6.272 -1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.878 5.235 -2.779 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.581 3.540 -4.673 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.200 4.512 -3.316 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.859 5.126 -4.311 1.00 0.00 H new ATOM 401 N VAL A 30 -0.519 4.994 1.209 1.00 0.00 N ATOM 402 CA VAL A 30 -0.189 5.884 2.315 1.00 0.00 C ATOM 403 C VAL A 30 0.865 5.263 3.225 1.00 0.00 C ATOM 404 O VAL A 30 1.678 5.968 3.822 1.00 0.00 O ATOM 405 CB VAL A 30 -1.437 6.226 3.152 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.080 7.188 4.274 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.528 6.808 2.266 1.00 0.00 C ATOM 0 H VAL A 30 -1.503 4.730 1.159 1.00 0.00 H new ATOM 0 HA VAL A 30 0.208 6.800 1.877 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.816 5.308 3.601 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.974 7.418 4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.334 6.729 4.923 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.676 8.107 3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.402 7.044 2.873 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.162 7.717 1.788 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.802 6.081 1.502 1.00 0.00 H new ATOM 417 N HIS A 31 0.844 3.938 3.327 1.00 0.00 N ATOM 418 CA HIS A 31 1.799 3.220 4.164 1.00 0.00 C ATOM 419 C HIS A 31 3.161 3.132 3.481 1.00 0.00 C ATOM 420 O HIS A 31 4.176 3.539 4.047 1.00 0.00 O ATOM 421 CB HIS A 31 1.281 1.817 4.477 1.00 0.00 C ATOM 422 CG HIS A 31 2.344 0.881 4.964 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.672 0.741 6.296 1.00 0.00 N ATOM 424 CD2 HIS A 31 3.155 0.033 4.288 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.639 -0.151 6.418 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.950 -0.596 5.214 1.00 0.00 N ATOM 0 H HIS A 31 0.176 3.340 2.841 1.00 0.00 H new ATOM 0 HA HIS A 31 1.915 3.772 5.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.497 1.888 5.231 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.823 1.399 3.580 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.236 1.247 7.067 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.173 -0.120 3.219 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.097 -0.463 7.345 1.00 0.00 H new ATOM 434 N GLN A 32 3.174 2.599 2.264 1.00 0.00 N ATOM 435 CA GLN A 32 4.412 2.457 1.506 1.00 0.00 C ATOM 436 C GLN A 32 5.349 3.631 1.769 1.00 0.00 C ATOM 437 O GLN A 32 6.525 3.441 2.080 1.00 0.00 O ATOM 438 CB GLN A 32 4.110 2.356 0.010 1.00 0.00 C ATOM 439 CG GLN A 32 3.698 0.962 -0.435 1.00 0.00 C ATOM 440 CD GLN A 32 3.672 0.814 -1.943 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.815 1.793 -2.677 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.488 -0.413 -2.415 1.00 0.00 N ATOM 0 H GLN A 32 2.342 2.258 1.782 1.00 0.00 H new ATOM 0 HA GLN A 32 4.905 1.542 1.833 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.314 3.058 -0.240 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.993 2.662 -0.552 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.389 0.232 -0.014 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.710 0.734 -0.034 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.374 -1.195 -1.771 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.461 -0.573 -3.422 1.00 0.00 H new ATOM 451 N ARG A 33 4.821 4.844 1.642 1.00 0.00 N ATOM 452 CA ARG A 33 5.611 6.048 1.865 1.00 0.00 C ATOM 453 C ARG A 33 6.528 5.882 3.073 1.00 0.00 C ATOM 454 O ARG A 33 7.715 6.205 3.016 1.00 0.00 O ATOM 455 CB ARG A 33 4.694 7.255 2.070 1.00 0.00 C ATOM 456 CG ARG A 33 3.370 7.146 1.331 1.00 0.00 C ATOM 457 CD ARG A 33 2.839 8.515 0.934 1.00 0.00 C ATOM 458 NE ARG A 33 1.597 8.420 0.171 1.00 0.00 N ATOM 459 CZ ARG A 33 1.177 9.359 -0.668 1.00 0.00 C ATOM 460 NH1 ARG A 33 1.895 10.458 -0.853 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.035 9.200 -1.326 1.00 0.00 N ATOM 0 H ARG A 33 3.849 5.019 1.386 1.00 0.00 H new ATOM 0 HA ARG A 33 6.228 6.215 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.497 7.374 3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.212 8.155 1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.499 6.532 0.440 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.640 6.641 1.963 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.669 9.112 1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.590 9.037 0.341 1.00 0.00 H new ATOM 0 HE ARG A 33 1.021 7.587 0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.773 10.584 -0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.569 11.177 -1.499 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.520 8.356 -1.187 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.287 9.922 -1.970 1.00 0.00 H new ATOM 475 N THR A 34 5.969 5.375 4.168 1.00 0.00 N ATOM 476 CA THR A 34 6.735 5.167 5.391 1.00 0.00 C ATOM 477 C THR A 34 8.104 4.569 5.087 1.00 0.00 C ATOM 478 O THR A 34 9.107 4.952 5.690 1.00 0.00 O ATOM 479 CB THR A 34 5.988 4.241 6.370 1.00 0.00 C ATOM 480 OG1 THR A 34 5.844 2.937 5.797 1.00 0.00 O ATOM 481 CG2 THR A 34 4.618 4.806 6.710 1.00 0.00 C ATOM 0 H THR A 34 4.989 5.101 4.233 1.00 0.00 H new ATOM 0 HA THR A 34 6.864 6.145 5.854 1.00 0.00 H new ATOM 0 HB THR A 34 6.572 4.171 7.288 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.383 3.007 4.935 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.109 4.135 7.402 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.733 5.786 7.173 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.028 4.902 5.799 1.00 0.00 H new ATOM 489 N HIS A 35 8.139 3.630 4.147 1.00 0.00 N ATOM 490 CA HIS A 35 9.387 2.980 3.763 1.00 0.00 C ATOM 491 C HIS A 35 10.253 3.918 2.927 1.00 0.00 C ATOM 492 O HIS A 35 11.450 4.061 3.175 1.00 0.00 O ATOM 493 CB HIS A 35 9.099 1.699 2.979 1.00 0.00 C ATOM 494 CG HIS A 35 8.319 0.683 3.757 1.00 0.00 C ATOM 495 ND1 HIS A 35 8.712 0.220 4.995 1.00 0.00 N ATOM 496 CD2 HIS A 35 7.162 0.043 3.467 1.00 0.00 C ATOM 497 CE1 HIS A 35 7.832 -0.663 5.431 1.00 0.00 C ATOM 498 NE2 HIS A 35 6.881 -0.788 4.523 1.00 0.00 N ATOM 0 H HIS A 35 7.318 3.302 3.638 1.00 0.00 H new ATOM 0 HA HIS A 35 9.931 2.726 4.673 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.548 1.953 2.074 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.043 1.256 2.663 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.551 0.513 5.496 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.570 0.164 2.572 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.882 -1.193 6.371 1.00 0.00 H new ATOM 506 N THR A 36 9.639 4.554 1.934 1.00 0.00 N ATOM 507 CA THR A 36 10.353 5.477 1.061 1.00 0.00 C ATOM 508 C THR A 36 10.520 6.841 1.720 1.00 0.00 C ATOM 509 O THR A 36 9.598 7.655 1.726 1.00 0.00 O ATOM 510 CB THR A 36 9.625 5.655 -0.285 1.00 0.00 C ATOM 511 OG1 THR A 36 8.317 6.194 -0.065 1.00 0.00 O ATOM 512 CG2 THR A 36 9.515 4.328 -1.020 1.00 0.00 C ATOM 0 H THR A 36 8.649 4.447 1.715 1.00 0.00 H new ATOM 0 HA THR A 36 11.336 5.042 0.879 1.00 0.00 H new ATOM 0 HB THR A 36 10.204 6.345 -0.899 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.375 6.952 0.554 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.997 4.479 -1.967 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.513 3.934 -1.210 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.955 3.619 -0.410 1.00 0.00 H new ATOM 520 N GLY A 37 11.704 7.085 2.274 1.00 0.00 N ATOM 521 CA GLY A 37 11.970 8.353 2.928 1.00 0.00 C ATOM 522 C GLY A 37 13.443 8.710 2.922 1.00 0.00 C ATOM 523 O GLY A 37 14.210 8.220 3.750 1.00 0.00 O ATOM 0 H GLY A 37 12.484 6.427 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.406 9.141 2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.614 8.309 3.957 1.00 0.00 H new ATOM 527 N GLU A 38 13.839 9.566 1.985 1.00 0.00 N ATOM 528 CA GLU A 38 15.231 9.986 1.874 1.00 0.00 C ATOM 529 C GLU A 38 15.330 11.497 1.687 1.00 0.00 C ATOM 530 O GLU A 38 14.502 12.106 1.009 1.00 0.00 O ATOM 531 CB GLU A 38 15.911 9.271 0.705 1.00 0.00 C ATOM 532 CG GLU A 38 15.425 9.733 -0.658 1.00 0.00 C ATOM 533 CD GLU A 38 16.063 8.963 -1.798 1.00 0.00 C ATOM 534 OE1 GLU A 38 17.260 8.624 -1.687 1.00 0.00 O ATOM 535 OE2 GLU A 38 15.367 8.700 -2.800 1.00 0.00 O ATOM 0 H GLU A 38 13.216 9.982 1.293 1.00 0.00 H new ATOM 0 HA GLU A 38 15.740 9.718 2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.987 9.429 0.770 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.740 8.198 0.798 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.342 9.621 -0.710 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.642 10.795 -0.776 1.00 0.00 H new ATOM 542 N LYS A 39 16.349 12.097 2.293 1.00 0.00 N ATOM 543 CA LYS A 39 16.559 13.537 2.194 1.00 0.00 C ATOM 544 C LYS A 39 17.669 13.857 1.198 1.00 0.00 C ATOM 545 O LYS A 39 18.662 13.139 1.086 1.00 0.00 O ATOM 546 CB LYS A 39 16.907 14.118 3.566 1.00 0.00 C ATOM 547 CG LYS A 39 15.774 14.020 4.573 1.00 0.00 C ATOM 548 CD LYS A 39 16.247 14.349 5.979 1.00 0.00 C ATOM 549 CE LYS A 39 15.168 14.064 7.012 1.00 0.00 C ATOM 550 NZ LYS A 39 13.958 14.905 6.796 1.00 0.00 N ATOM 0 H LYS A 39 17.043 11.608 2.858 1.00 0.00 H new ATOM 0 HA LYS A 39 15.634 13.991 1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.779 13.597 3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.187 15.165 3.448 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.973 14.703 4.289 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.356 13.013 4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 39 17.137 13.764 6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.533 15.399 6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.891 13.011 6.967 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.564 14.247 8.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.288 14.756 7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.233 15.907 6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.507 14.640 5.897 1.00 0.00 H new ATOM 564 N PRO A 40 17.499 14.963 0.458 1.00 0.00 N ATOM 565 CA PRO A 40 18.478 15.405 -0.540 1.00 0.00 C ATOM 566 C PRO A 40 19.768 15.911 0.097 1.00 0.00 C ATOM 567 O PRO A 40 19.755 16.869 0.870 1.00 0.00 O ATOM 568 CB PRO A 40 17.756 16.545 -1.264 1.00 0.00 C ATOM 569 CG PRO A 40 16.770 17.058 -0.273 1.00 0.00 C ATOM 570 CD PRO A 40 16.340 15.867 0.539 1.00 0.00 C ATOM 0 HA PRO A 40 18.786 14.591 -1.197 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.454 17.325 -1.569 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.261 16.189 -2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.217 17.822 0.362 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.917 17.518 -0.773 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.117 16.143 1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.441 15.405 0.131 1.00 0.00 H new ATOM 578 N SER A 41 20.879 15.261 -0.233 1.00 0.00 N ATOM 579 CA SER A 41 22.178 15.644 0.310 1.00 0.00 C ATOM 580 C SER A 41 22.799 16.771 -0.510 1.00 0.00 C ATOM 581 O SER A 41 22.252 17.185 -1.530 1.00 0.00 O ATOM 582 CB SER A 41 23.119 14.438 0.335 1.00 0.00 C ATOM 583 OG SER A 41 24.067 14.552 1.382 1.00 0.00 O ATOM 0 H SER A 41 20.906 14.467 -0.873 1.00 0.00 H new ATOM 0 HA SER A 41 22.028 16.000 1.329 1.00 0.00 H new ATOM 0 HB2 SER A 41 22.540 13.524 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 41 23.636 14.357 -0.621 1.00 0.00 H new ATOM 0 HG SER A 41 24.435 13.667 1.588 1.00 0.00 H new ATOM 589 N GLY A 42 23.947 17.262 -0.054 1.00 0.00 N ATOM 590 CA GLY A 42 24.625 18.337 -0.755 1.00 0.00 C ATOM 591 C GLY A 42 25.628 17.825 -1.769 1.00 0.00 C ATOM 592 O GLY A 42 25.266 17.283 -2.814 1.00 0.00 O ATOM 0 H GLY A 42 24.420 16.935 0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.887 18.959 -1.261 1.00 0.00 H new ATOM 0 HA3 GLY A 42 25.136 18.973 -0.032 1.00 0.00 H new ATOM 596 N PRO A 43 26.923 17.997 -1.464 1.00 0.00 N ATOM 597 CA PRO A 43 28.009 17.556 -2.345 1.00 0.00 C ATOM 598 C PRO A 43 28.124 16.037 -2.407 1.00 0.00 C ATOM 599 O PRO A 43 29.006 15.498 -3.076 1.00 0.00 O ATOM 600 CB PRO A 43 29.258 18.161 -1.699 1.00 0.00 C ATOM 601 CG PRO A 43 28.899 18.326 -0.263 1.00 0.00 C ATOM 602 CD PRO A 43 27.427 18.634 -0.236 1.00 0.00 C ATOM 0 HA PRO A 43 27.851 17.871 -3.376 1.00 0.00 H new ATOM 0 HB2 PRO A 43 30.122 17.507 -1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 43 29.516 19.117 -2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 43 29.118 17.419 0.301 1.00 0.00 H new ATOM 0 HG3 PRO A 43 29.475 19.132 0.193 1.00 0.00 H new ATOM 0 HD2 PRO A 43 26.947 18.227 0.654 1.00 0.00 H new ATOM 0 HD3 PRO A 43 27.241 19.708 -0.235 1.00 0.00 H new ATOM 610 N SER A 44 27.227 15.350 -1.707 1.00 0.00 N ATOM 611 CA SER A 44 27.230 13.892 -1.680 1.00 0.00 C ATOM 612 C SER A 44 26.646 13.324 -2.970 1.00 0.00 C ATOM 613 O SER A 44 25.754 12.477 -2.940 1.00 0.00 O ATOM 614 CB SER A 44 26.434 13.382 -0.478 1.00 0.00 C ATOM 615 OG SER A 44 27.235 13.354 0.691 1.00 0.00 O ATOM 0 H SER A 44 26.488 15.780 -1.151 1.00 0.00 H new ATOM 0 HA SER A 44 28.263 13.556 -1.591 1.00 0.00 H new ATOM 0 HB2 SER A 44 25.568 14.023 -0.313 1.00 0.00 H new ATOM 0 HB3 SER A 44 26.055 12.381 -0.687 1.00 0.00 H new ATOM 0 HG SER A 44 26.702 13.026 1.445 1.00 0.00 H new ATOM 621 N SER A 45 27.157 13.797 -4.102 1.00 0.00 N ATOM 622 CA SER A 45 26.684 13.340 -5.404 1.00 0.00 C ATOM 623 C SER A 45 27.837 12.787 -6.236 1.00 0.00 C ATOM 624 O SER A 45 27.757 11.682 -6.772 1.00 0.00 O ATOM 625 CB SER A 45 26.003 14.486 -6.154 1.00 0.00 C ATOM 626 OG SER A 45 24.624 14.556 -5.834 1.00 0.00 O ATOM 0 H SER A 45 27.898 14.496 -4.144 1.00 0.00 H new ATOM 0 HA SER A 45 25.960 12.542 -5.241 1.00 0.00 H new ATOM 0 HB2 SER A 45 26.487 15.429 -5.900 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.124 14.345 -7.228 1.00 0.00 H new ATOM 0 HG SER A 45 24.212 15.297 -6.325 1.00 0.00 H new ATOM 632 N GLY A 46 28.910 13.565 -6.341 1.00 0.00 N ATOM 633 CA GLY A 46 30.065 13.137 -7.109 1.00 0.00 C ATOM 634 C GLY A 46 30.379 11.667 -6.913 1.00 0.00 C ATOM 635 O GLY A 46 31.200 11.339 -6.058 1.00 0.00 O ATOM 0 H GLY A 46 29.000 14.484 -5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 46 29.886 13.329 -8.167 1.00 0.00 H new ATOM 0 HA3 GLY A 46 30.931 13.732 -6.819 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 5.185 -1.818 4.164 1.00 0.00 ZN