USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 303 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 16 HIS : no HD1:sc= -1.13 K(o=-1.2,f=-0.31) USER MOD Set 1.2: A 32 GLN : amide:sc= -0.0801 K(o=-1.2,f=-0.31) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 17:sc= 0.21! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 ASN : amide:sc= -0.732 K(o=-0.73,f=-4.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000576) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -155:sc= -0.305 (180deg=-1.53) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.364 K(o=-0.36,f=-1.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -73:sc= 0.279 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.949 -19.342 -5.803 1.00 0.00 N ATOM 2 CA GLY A 1 5.721 -18.650 -7.058 1.00 0.00 C ATOM 3 C GLY A 1 6.990 -18.047 -7.627 1.00 0.00 C ATOM 4 O GLY A 1 7.923 -18.768 -7.981 1.00 0.00 O ATOM 0 H1 GLY A 1 5.051 -19.736 -5.456 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.631 -20.113 -5.951 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.328 -18.674 -5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.297 -19.347 -7.782 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.984 -17.861 -6.906 1.00 0.00 H new ATOM 8 N SER A 2 7.025 -16.722 -7.717 1.00 0.00 N ATOM 9 CA SER A 2 8.187 -16.022 -8.252 1.00 0.00 C ATOM 10 C SER A 2 9.057 -15.472 -7.125 1.00 0.00 C ATOM 11 O SER A 2 8.559 -14.835 -6.197 1.00 0.00 O ATOM 12 CB SER A 2 7.744 -14.883 -9.172 1.00 0.00 C ATOM 13 OG SER A 2 7.342 -13.749 -8.423 1.00 0.00 O ATOM 0 H SER A 2 6.262 -16.111 -7.426 1.00 0.00 H new ATOM 0 HA SER A 2 8.777 -16.736 -8.827 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.562 -14.611 -9.839 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.919 -15.219 -9.800 1.00 0.00 H new ATOM 0 HG SER A 2 7.679 -13.826 -7.506 1.00 0.00 H new ATOM 19 N SER A 3 10.359 -15.724 -7.215 1.00 0.00 N ATOM 20 CA SER A 3 11.299 -15.258 -6.202 1.00 0.00 C ATOM 21 C SER A 3 12.573 -14.723 -6.848 1.00 0.00 C ATOM 22 O SER A 3 13.025 -15.234 -7.872 1.00 0.00 O ATOM 23 CB SER A 3 11.642 -16.392 -5.234 1.00 0.00 C ATOM 24 OG SER A 3 12.545 -17.311 -5.824 1.00 0.00 O ATOM 0 H SER A 3 10.787 -16.248 -7.978 1.00 0.00 H new ATOM 0 HA SER A 3 10.825 -14.448 -5.648 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.081 -15.979 -4.326 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.730 -16.911 -4.940 1.00 0.00 H new ATOM 0 HG SER A 3 12.750 -18.025 -5.185 1.00 0.00 H new ATOM 30 N GLY A 4 13.147 -13.688 -6.241 1.00 0.00 N ATOM 31 CA GLY A 4 14.364 -13.100 -6.771 1.00 0.00 C ATOM 32 C GLY A 4 14.732 -11.805 -6.073 1.00 0.00 C ATOM 33 O GLY A 4 14.419 -10.719 -6.561 1.00 0.00 O ATOM 0 H GLY A 4 12.791 -13.247 -5.393 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.183 -13.811 -6.667 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.239 -12.912 -7.837 1.00 0.00 H new ATOM 37 N SER A 5 15.398 -11.920 -4.929 1.00 0.00 N ATOM 38 CA SER A 5 15.805 -10.750 -4.160 1.00 0.00 C ATOM 39 C SER A 5 17.258 -10.385 -4.454 1.00 0.00 C ATOM 40 O SER A 5 17.584 -9.219 -4.672 1.00 0.00 O ATOM 41 CB SER A 5 15.625 -11.008 -2.663 1.00 0.00 C ATOM 42 OG SER A 5 15.720 -9.804 -1.923 1.00 0.00 O ATOM 0 H SER A 5 15.667 -12.812 -4.514 1.00 0.00 H new ATOM 0 HA SER A 5 15.171 -9.914 -4.455 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.655 -11.472 -2.485 1.00 0.00 H new ATOM 0 HB3 SER A 5 16.383 -11.711 -2.318 1.00 0.00 H new ATOM 0 HG SER A 5 15.600 -9.996 -0.969 1.00 0.00 H new ATOM 48 N SER A 6 18.125 -11.393 -4.457 1.00 0.00 N ATOM 49 CA SER A 6 19.543 -11.179 -4.719 1.00 0.00 C ATOM 50 C SER A 6 19.743 -10.110 -5.789 1.00 0.00 C ATOM 51 O SER A 6 19.180 -10.194 -6.879 1.00 0.00 O ATOM 52 CB SER A 6 20.204 -12.487 -5.159 1.00 0.00 C ATOM 53 OG SER A 6 21.598 -12.315 -5.348 1.00 0.00 O ATOM 0 H SER A 6 17.870 -12.365 -4.281 1.00 0.00 H new ATOM 0 HA SER A 6 20.010 -10.836 -3.796 1.00 0.00 H new ATOM 0 HB2 SER A 6 20.028 -13.258 -4.409 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.748 -12.835 -6.086 1.00 0.00 H new ATOM 0 HG SER A 6 21.998 -13.165 -5.627 1.00 0.00 H new ATOM 59 N GLY A 7 20.550 -9.103 -5.467 1.00 0.00 N ATOM 60 CA GLY A 7 20.811 -8.031 -6.410 1.00 0.00 C ATOM 61 C GLY A 7 20.384 -6.677 -5.881 1.00 0.00 C ATOM 62 O GLY A 7 21.189 -5.945 -5.304 1.00 0.00 O ATOM 0 H GLY A 7 21.027 -9.011 -4.570 1.00 0.00 H new ATOM 0 HA2 GLY A 7 21.876 -8.007 -6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 7 20.285 -8.236 -7.343 1.00 0.00 H new ATOM 66 N THR A 8 19.113 -6.340 -6.077 1.00 0.00 N ATOM 67 CA THR A 8 18.580 -5.063 -5.618 1.00 0.00 C ATOM 68 C THR A 8 17.359 -5.265 -4.729 1.00 0.00 C ATOM 69 O THR A 8 16.559 -6.173 -4.952 1.00 0.00 O ATOM 70 CB THR A 8 18.195 -4.157 -6.802 1.00 0.00 C ATOM 71 OG1 THR A 8 17.624 -2.935 -6.319 1.00 0.00 O ATOM 72 CG2 THR A 8 17.204 -4.857 -7.720 1.00 0.00 C ATOM 0 H THR A 8 18.433 -6.934 -6.551 1.00 0.00 H new ATOM 0 HA THR A 8 19.369 -4.580 -5.042 1.00 0.00 H new ATOM 0 HB THR A 8 19.099 -3.936 -7.370 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.383 -2.364 -7.078 1.00 0.00 H new ATOM 0 HG21 THR A 8 16.947 -4.197 -8.549 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.652 -5.771 -8.109 1.00 0.00 H new ATOM 0 HG23 THR A 8 16.302 -5.105 -7.160 1.00 0.00 H new ATOM 80 N GLY A 9 17.221 -4.411 -3.719 1.00 0.00 N ATOM 81 CA GLY A 9 16.093 -4.513 -2.811 1.00 0.00 C ATOM 82 C GLY A 9 14.858 -3.810 -3.339 1.00 0.00 C ATOM 83 O GLY A 9 14.866 -3.279 -4.449 1.00 0.00 O ATOM 0 H GLY A 9 17.870 -3.651 -3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.863 -5.564 -2.639 1.00 0.00 H new ATOM 0 HA3 GLY A 9 16.367 -4.085 -1.847 1.00 0.00 H new ATOM 87 N GLU A 10 13.794 -3.807 -2.542 1.00 0.00 N ATOM 88 CA GLU A 10 12.546 -3.165 -2.938 1.00 0.00 C ATOM 89 C GLU A 10 11.864 -2.515 -1.737 1.00 0.00 C ATOM 90 O GLU A 10 12.289 -2.693 -0.597 1.00 0.00 O ATOM 91 CB GLU A 10 11.605 -4.185 -3.582 1.00 0.00 C ATOM 92 CG GLU A 10 11.306 -5.383 -2.695 1.00 0.00 C ATOM 93 CD GLU A 10 10.327 -5.056 -1.585 1.00 0.00 C ATOM 94 OE1 GLU A 10 9.164 -4.723 -1.896 1.00 0.00 O ATOM 95 OE2 GLU A 10 10.723 -5.134 -0.403 1.00 0.00 O ATOM 0 H GLU A 10 13.771 -4.241 -1.619 1.00 0.00 H new ATOM 0 HA GLU A 10 12.781 -2.388 -3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.668 -3.691 -3.839 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.046 -4.536 -4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.901 -6.190 -3.305 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.236 -5.748 -2.259 1.00 0.00 H new ATOM 102 N ASN A 11 10.804 -1.759 -2.004 1.00 0.00 N ATOM 103 CA ASN A 11 10.064 -1.080 -0.947 1.00 0.00 C ATOM 104 C ASN A 11 10.044 -1.918 0.328 1.00 0.00 C ATOM 105 O ASN A 11 9.279 -2.873 0.461 1.00 0.00 O ATOM 106 CB ASN A 11 8.632 -0.792 -1.403 1.00 0.00 C ATOM 107 CG ASN A 11 8.572 0.264 -2.490 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.812 1.445 -2.237 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.252 -0.158 -3.708 1.00 0.00 N ATOM 0 H ASN A 11 10.438 -1.601 -2.943 1.00 0.00 H new ATOM 0 HA ASN A 11 10.567 -0.137 -0.733 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.178 -1.713 -1.770 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.041 -0.464 -0.548 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.197 0.506 -4.480 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.061 -1.147 -3.871 1.00 0.00 H new ATOM 116 N PRO A 12 10.906 -1.552 1.289 1.00 0.00 N ATOM 117 CA PRO A 12 11.006 -2.256 2.571 1.00 0.00 C ATOM 118 C PRO A 12 9.780 -2.037 3.450 1.00 0.00 C ATOM 119 O PRO A 12 9.665 -2.621 4.528 1.00 0.00 O ATOM 120 CB PRO A 12 12.247 -1.636 3.219 1.00 0.00 C ATOM 121 CG PRO A 12 12.359 -0.284 2.605 1.00 0.00 C ATOM 122 CD PRO A 12 11.847 -0.423 1.198 1.00 0.00 C ATOM 0 HA PRO A 12 11.071 -3.336 2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.138 -1.571 4.302 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.137 -2.235 3.023 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.774 0.447 3.163 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.392 0.063 2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.352 0.487 0.859 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.654 -0.628 0.495 1.00 0.00 H new ATOM 130 N TYR A 13 8.866 -1.193 2.984 1.00 0.00 N ATOM 131 CA TYR A 13 7.649 -0.896 3.729 1.00 0.00 C ATOM 132 C TYR A 13 6.410 -1.222 2.901 1.00 0.00 C ATOM 133 O TYR A 13 6.031 -0.466 2.007 1.00 0.00 O ATOM 134 CB TYR A 13 7.626 0.576 4.143 1.00 0.00 C ATOM 135 CG TYR A 13 8.889 1.029 4.840 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.063 0.829 6.204 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.909 1.657 4.135 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.215 1.241 6.846 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.065 2.071 4.768 1.00 0.00 C ATOM 140 CZ TYR A 13 11.213 1.861 6.123 1.00 0.00 C ATOM 141 OH TYR A 13 12.362 2.274 6.758 1.00 0.00 O ATOM 0 H TYR A 13 8.945 -0.702 2.093 1.00 0.00 H new ATOM 0 HA TYR A 13 7.640 -1.519 4.624 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.469 1.191 3.257 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.776 0.746 4.804 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.284 0.343 6.772 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.796 1.824 3.074 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.333 1.079 7.907 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.848 2.556 4.205 1.00 0.00 H new ATOM 0 HH TYR A 13 12.964 2.691 6.107 1.00 0.00 H new ATOM 151 N GLU A 14 5.783 -2.354 3.207 1.00 0.00 N ATOM 152 CA GLU A 14 4.586 -2.781 2.491 1.00 0.00 C ATOM 153 C GLU A 14 3.389 -2.866 3.434 1.00 0.00 C ATOM 154 O GLU A 14 3.523 -3.264 4.591 1.00 0.00 O ATOM 155 CB GLU A 14 4.821 -4.138 1.824 1.00 0.00 C ATOM 156 CG GLU A 14 5.337 -4.034 0.398 1.00 0.00 C ATOM 157 CD GLU A 14 6.223 -5.203 0.012 1.00 0.00 C ATOM 158 OE1 GLU A 14 7.366 -5.270 0.511 1.00 0.00 O ATOM 159 OE2 GLU A 14 5.774 -6.049 -0.788 1.00 0.00 O ATOM 0 H GLU A 14 6.084 -2.991 3.945 1.00 0.00 H new ATOM 0 HA GLU A 14 4.369 -2.039 1.723 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.535 -4.707 2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.887 -4.700 1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.491 -3.982 -0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.897 -3.106 0.285 1.00 0.00 H new ATOM 166 N CYS A 15 2.219 -2.488 2.930 1.00 0.00 N ATOM 167 CA CYS A 15 0.998 -2.520 3.726 1.00 0.00 C ATOM 168 C CYS A 15 0.537 -3.956 3.959 1.00 0.00 C ATOM 169 O CYS A 15 0.398 -4.735 3.015 1.00 0.00 O ATOM 170 CB CYS A 15 -0.109 -1.724 3.031 1.00 0.00 C ATOM 171 SG CYS A 15 -1.600 -1.480 4.048 1.00 0.00 S ATOM 0 H CYS A 15 2.091 -2.156 1.974 1.00 0.00 H new ATOM 0 HA CYS A 15 1.212 -2.065 4.693 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.285 -0.749 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.389 -2.238 2.112 1.00 0.00 H new ATOM 176 N HIS A 16 0.302 -4.298 5.221 1.00 0.00 N ATOM 177 CA HIS A 16 -0.144 -5.641 5.579 1.00 0.00 C ATOM 178 C HIS A 16 -1.666 -5.740 5.523 1.00 0.00 C ATOM 179 O HIS A 16 -2.263 -6.606 6.162 1.00 0.00 O ATOM 180 CB HIS A 16 0.352 -6.010 6.977 1.00 0.00 C ATOM 181 CG HIS A 16 -0.099 -5.061 8.043 1.00 0.00 C ATOM 182 ND1 HIS A 16 0.773 -4.417 8.896 1.00 0.00 N ATOM 183 CD2 HIS A 16 -1.339 -4.645 8.392 1.00 0.00 C ATOM 184 CE1 HIS A 16 0.089 -3.648 9.724 1.00 0.00 C ATOM 185 NE2 HIS A 16 -1.196 -3.769 9.439 1.00 0.00 N ATOM 0 H HIS A 16 0.413 -3.665 6.013 1.00 0.00 H new ATOM 0 HA HIS A 16 0.275 -6.342 4.857 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.004 -7.013 7.224 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.441 -6.044 6.970 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.268 -4.946 7.932 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.508 -3.026 10.501 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.958 -3.289 9.919 1.00 0.00 H new ATOM 193 N GLU A 17 -2.285 -4.848 4.756 1.00 0.00 N ATOM 194 CA GLU A 17 -3.737 -4.836 4.620 1.00 0.00 C ATOM 195 C GLU A 17 -4.150 -5.099 3.175 1.00 0.00 C ATOM 196 O GLU A 17 -4.971 -5.974 2.901 1.00 0.00 O ATOM 197 CB GLU A 17 -4.304 -3.494 5.088 1.00 0.00 C ATOM 198 CG GLU A 17 -3.855 -3.097 6.484 1.00 0.00 C ATOM 199 CD GLU A 17 -4.604 -1.891 7.017 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.660 -2.082 7.656 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.134 -0.756 6.795 1.00 0.00 O ATOM 0 H GLU A 17 -1.805 -4.125 4.220 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.142 -5.631 5.246 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.004 -2.717 4.384 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.393 -3.541 5.065 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.000 -3.939 7.161 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.787 -2.880 6.470 1.00 0.00 H new ATOM 208 N CYS A 18 -3.574 -4.334 2.253 1.00 0.00 N ATOM 209 CA CYS A 18 -3.882 -4.482 0.835 1.00 0.00 C ATOM 210 C CYS A 18 -2.711 -5.114 0.088 1.00 0.00 C ATOM 211 O CYS A 18 -2.891 -6.042 -0.699 1.00 0.00 O ATOM 212 CB CYS A 18 -4.220 -3.123 0.221 1.00 0.00 C ATOM 213 SG CYS A 18 -2.868 -1.906 0.319 1.00 0.00 S ATOM 0 H CYS A 18 -2.892 -3.605 2.462 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.746 -5.139 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.491 -3.266 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.097 -2.717 0.724 1.00 0.00 H new ATOM 218 N GLY A 19 -1.510 -4.603 0.340 1.00 0.00 N ATOM 219 CA GLY A 19 -0.327 -5.128 -0.316 1.00 0.00 C ATOM 220 C GLY A 19 0.463 -4.053 -1.035 1.00 0.00 C ATOM 221 O GLY A 19 1.200 -4.340 -1.980 1.00 0.00 O ATOM 0 H GLY A 19 -1.335 -3.834 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.312 -5.610 0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.622 -5.896 -1.030 1.00 0.00 H new ATOM 225 N LYS A 20 0.310 -2.811 -0.590 1.00 0.00 N ATOM 226 CA LYS A 20 1.014 -1.688 -1.198 1.00 0.00 C ATOM 227 C LYS A 20 2.472 -1.654 -0.751 1.00 0.00 C ATOM 228 O LYS A 20 2.871 -2.390 0.151 1.00 0.00 O ATOM 229 CB LYS A 20 0.326 -0.370 -0.832 1.00 0.00 C ATOM 230 CG LYS A 20 0.628 0.762 -1.798 1.00 0.00 C ATOM 231 CD LYS A 20 -0.370 1.899 -1.654 1.00 0.00 C ATOM 232 CE LYS A 20 -1.613 1.660 -2.496 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.381 1.981 -3.932 1.00 0.00 N ATOM 0 H LYS A 20 -0.296 -2.556 0.190 1.00 0.00 H new ATOM 0 HA LYS A 20 0.987 -1.817 -2.280 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.752 -0.530 -0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.636 -0.074 0.170 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.636 1.136 -1.618 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.606 0.385 -2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.654 2.005 -0.607 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.099 2.836 -1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.921 0.619 -2.402 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.432 2.270 -2.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.257 1.821 -4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.096 2.977 -4.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.628 1.369 -4.307 1.00 0.00 H new ATOM 247 N ALA A 21 3.261 -0.794 -1.387 1.00 0.00 N ATOM 248 CA ALA A 21 4.674 -0.662 -1.052 1.00 0.00 C ATOM 249 C ALA A 21 5.092 0.803 -1.006 1.00 0.00 C ATOM 250 O ALA A 21 4.593 1.626 -1.774 1.00 0.00 O ATOM 251 CB ALA A 21 5.527 -1.426 -2.053 1.00 0.00 C ATOM 0 H ALA A 21 2.946 -0.178 -2.137 1.00 0.00 H new ATOM 0 HA ALA A 21 4.829 -1.088 -0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.580 -1.319 -1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.254 -2.481 -2.033 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.360 -1.026 -3.053 1.00 0.00 H new ATOM 257 N PHE A 22 6.011 1.123 -0.101 1.00 0.00 N ATOM 258 CA PHE A 22 6.496 2.491 0.046 1.00 0.00 C ATOM 259 C PHE A 22 8.003 2.511 0.284 1.00 0.00 C ATOM 260 O PHE A 22 8.579 1.535 0.766 1.00 0.00 O ATOM 261 CB PHE A 22 5.776 3.188 1.202 1.00 0.00 C ATOM 262 CG PHE A 22 4.280 3.067 1.137 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.657 1.861 1.416 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.497 4.158 0.797 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.281 1.747 1.357 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.121 4.050 0.736 1.00 0.00 C ATOM 267 CZ PHE A 22 1.512 2.843 1.017 1.00 0.00 C ATOM 0 H PHE A 22 6.435 0.454 0.542 1.00 0.00 H new ATOM 0 HA PHE A 22 6.285 3.026 -0.880 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.126 2.767 2.144 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.047 4.244 1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.253 1.001 1.682 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.968 5.105 0.577 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.807 0.802 1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.523 4.908 0.469 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.436 2.756 0.971 1.00 0.00 H new ATOM 277 N SER A 23 8.635 3.629 -0.057 1.00 0.00 N ATOM 278 CA SER A 23 10.076 3.776 0.115 1.00 0.00 C ATOM 279 C SER A 23 10.434 3.922 1.591 1.00 0.00 C ATOM 280 O SER A 23 11.303 3.216 2.103 1.00 0.00 O ATOM 281 CB SER A 23 10.583 4.989 -0.667 1.00 0.00 C ATOM 282 OG SER A 23 11.928 4.806 -1.075 1.00 0.00 O ATOM 0 H SER A 23 8.172 4.447 -0.454 1.00 0.00 H new ATOM 0 HA SER A 23 10.557 2.877 -0.271 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.953 5.151 -1.542 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.506 5.883 -0.048 1.00 0.00 H new ATOM 0 HG SER A 23 12.228 5.594 -1.574 1.00 0.00 H new ATOM 288 N ARG A 24 9.758 4.845 2.269 1.00 0.00 N ATOM 289 CA ARG A 24 10.006 5.086 3.685 1.00 0.00 C ATOM 290 C ARG A 24 8.910 4.460 4.543 1.00 0.00 C ATOM 291 O ARG A 24 7.913 3.955 4.025 1.00 0.00 O ATOM 292 CB ARG A 24 10.089 6.588 3.962 1.00 0.00 C ATOM 293 CG ARG A 24 10.805 7.369 2.872 1.00 0.00 C ATOM 294 CD ARG A 24 11.561 8.558 3.444 1.00 0.00 C ATOM 295 NE ARG A 24 12.723 8.910 2.632 1.00 0.00 N ATOM 296 CZ ARG A 24 13.757 9.606 3.092 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.774 10.022 4.351 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.777 9.887 2.291 1.00 0.00 N ATOM 0 H ARG A 24 9.035 5.437 1.860 1.00 0.00 H new ATOM 0 HA ARG A 24 10.957 4.622 3.945 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.080 6.984 4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.604 6.746 4.909 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.500 6.712 2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.080 7.717 2.136 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.892 9.416 3.510 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.884 8.328 4.459 1.00 0.00 H new ATOM 0 HE ARG A 24 12.742 8.605 1.659 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.992 9.808 4.969 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.569 10.556 4.701 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.767 9.569 1.322 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.571 10.421 2.644 1.00 0.00 H new ATOM 312 N LYS A 25 9.100 4.496 5.857 1.00 0.00 N ATOM 313 CA LYS A 25 8.129 3.934 6.788 1.00 0.00 C ATOM 314 C LYS A 25 6.873 4.797 6.850 1.00 0.00 C ATOM 315 O LYS A 25 5.754 4.290 6.759 1.00 0.00 O ATOM 316 CB LYS A 25 8.743 3.807 8.184 1.00 0.00 C ATOM 317 CG LYS A 25 7.755 3.356 9.245 1.00 0.00 C ATOM 318 CD LYS A 25 7.726 1.842 9.372 1.00 0.00 C ATOM 319 CE LYS A 25 6.477 1.368 10.099 1.00 0.00 C ATOM 320 NZ LYS A 25 5.355 1.097 9.157 1.00 0.00 N ATOM 0 H LYS A 25 9.919 4.909 6.302 1.00 0.00 H new ATOM 0 HA LYS A 25 7.851 2.943 6.429 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.570 3.098 8.145 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.162 4.770 8.476 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.024 3.798 10.205 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.759 3.720 8.994 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.764 1.392 8.380 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.612 1.504 9.910 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.706 0.463 10.661 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.169 2.123 10.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.449 1.193 9.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.389 1.778 8.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.442 0.131 8.782 1.00 0.00 H new ATOM 334 N TYR A 26 7.064 6.102 7.004 1.00 0.00 N ATOM 335 CA TYR A 26 5.946 7.035 7.079 1.00 0.00 C ATOM 336 C TYR A 26 5.096 6.970 5.814 1.00 0.00 C ATOM 337 O TYR A 26 3.869 7.027 5.875 1.00 0.00 O ATOM 338 CB TYR A 26 6.458 8.461 7.290 1.00 0.00 C ATOM 339 CG TYR A 26 6.665 9.227 6.003 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.801 9.028 5.229 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.726 10.151 5.562 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.996 9.725 4.052 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.911 10.852 4.387 1.00 0.00 C ATOM 344 CZ TYR A 26 7.047 10.636 3.635 1.00 0.00 C ATOM 345 OH TYR A 26 7.236 11.334 2.464 1.00 0.00 O ATOM 0 H TYR A 26 7.983 6.538 7.079 1.00 0.00 H new ATOM 0 HA TYR A 26 5.324 6.750 7.928 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.749 9.004 7.916 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.401 8.422 7.836 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.545 8.316 5.553 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.836 10.324 6.149 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.885 9.558 3.462 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.170 11.566 4.058 1.00 0.00 H new ATOM 0 HH TYR A 26 6.475 11.933 2.314 1.00 0.00 H new ATOM 355 N GLN A 27 5.760 6.850 4.669 1.00 0.00 N ATOM 356 CA GLN A 27 5.066 6.777 3.388 1.00 0.00 C ATOM 357 C GLN A 27 3.988 5.699 3.414 1.00 0.00 C ATOM 358 O GLN A 27 2.993 5.784 2.693 1.00 0.00 O ATOM 359 CB GLN A 27 6.060 6.494 2.261 1.00 0.00 C ATOM 360 CG GLN A 27 6.976 7.667 1.948 1.00 0.00 C ATOM 361 CD GLN A 27 7.595 7.572 0.568 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.237 6.703 -0.227 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.530 8.468 0.275 1.00 0.00 N ATOM 0 H GLN A 27 6.777 6.801 4.602 1.00 0.00 H new ATOM 0 HA GLN A 27 4.587 7.739 3.207 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.668 5.631 2.533 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.508 6.224 1.360 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.410 8.595 2.025 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.768 7.714 2.695 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.796 9.171 0.964 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.982 8.453 -0.639 1.00 0.00 H new ATOM 372 N LEU A 28 4.192 4.685 4.249 1.00 0.00 N ATOM 373 CA LEU A 28 3.237 3.589 4.368 1.00 0.00 C ATOM 374 C LEU A 28 2.137 3.932 5.368 1.00 0.00 C ATOM 375 O LEU A 28 0.951 3.766 5.081 1.00 0.00 O ATOM 376 CB LEU A 28 3.953 2.308 4.800 1.00 0.00 C ATOM 377 CG LEU A 28 3.083 1.251 5.482 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.875 0.918 4.621 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.896 -0.003 5.770 1.00 0.00 C ATOM 0 H LEU A 28 5.010 4.600 4.853 1.00 0.00 H new ATOM 0 HA LEU A 28 2.779 3.431 3.392 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.413 1.858 3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.761 2.579 5.480 1.00 0.00 H new ATOM 0 HG LEU A 28 2.728 1.656 6.430 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.268 0.164 5.122 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.280 1.818 4.465 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.210 0.533 3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.261 -0.745 6.255 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.280 -0.410 4.835 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.730 0.247 6.426 1.00 0.00 H new ATOM 391 N ILE A 29 2.538 4.413 6.539 1.00 0.00 N ATOM 392 CA ILE A 29 1.585 4.783 7.579 1.00 0.00 C ATOM 393 C ILE A 29 0.472 5.661 7.018 1.00 0.00 C ATOM 394 O ILE A 29 -0.711 5.383 7.215 1.00 0.00 O ATOM 395 CB ILE A 29 2.277 5.527 8.737 1.00 0.00 C ATOM 396 CG1 ILE A 29 2.914 4.528 9.705 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.280 6.416 9.465 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.306 4.097 9.300 1.00 0.00 C ATOM 0 H ILE A 29 3.516 4.556 6.792 1.00 0.00 H new ATOM 0 HA ILE A 29 1.156 3.856 7.958 1.00 0.00 H new ATOM 0 HB ILE A 29 3.065 6.158 8.325 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.955 4.974 10.699 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.276 3.647 9.777 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.783 6.935 10.281 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.868 7.147 8.769 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.473 5.804 9.868 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.695 3.389 10.032 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.269 3.622 8.320 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.959 4.969 9.256 1.00 0.00 H new ATOM 410 N SER A 30 0.859 6.722 6.317 1.00 0.00 N ATOM 411 CA SER A 30 -0.106 7.643 5.728 1.00 0.00 C ATOM 412 C SER A 30 -1.169 6.885 4.940 1.00 0.00 C ATOM 413 O SER A 30 -2.345 7.252 4.949 1.00 0.00 O ATOM 414 CB SER A 30 0.604 8.645 4.816 1.00 0.00 C ATOM 415 OG SER A 30 -0.231 9.753 4.527 1.00 0.00 O ATOM 0 H SER A 30 1.834 6.965 6.143 1.00 0.00 H new ATOM 0 HA SER A 30 -0.596 8.184 6.538 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.520 8.991 5.295 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.895 8.153 3.888 1.00 0.00 H new ATOM 0 HG SER A 30 0.247 10.379 3.944 1.00 0.00 H new ATOM 421 N HIS A 31 -0.748 5.824 4.258 1.00 0.00 N ATOM 422 CA HIS A 31 -1.663 5.013 3.464 1.00 0.00 C ATOM 423 C HIS A 31 -2.624 4.241 4.363 1.00 0.00 C ATOM 424 O HIS A 31 -3.840 4.301 4.183 1.00 0.00 O ATOM 425 CB HIS A 31 -0.881 4.040 2.581 1.00 0.00 C ATOM 426 CG HIS A 31 -1.735 2.986 1.947 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.520 3.220 0.838 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.924 1.686 2.273 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.156 2.110 0.509 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.812 1.164 1.364 1.00 0.00 N ATOM 0 H HIS A 31 0.221 5.506 4.240 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.244 5.682 2.829 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.371 4.602 1.798 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.109 3.558 3.181 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.598 4.111 0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.463 1.158 3.094 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.841 1.996 -0.318 1.00 0.00 H new ATOM 438 N GLN A 32 -2.070 3.516 5.330 1.00 0.00 N ATOM 439 CA GLN A 32 -2.879 2.732 6.255 1.00 0.00 C ATOM 440 C GLN A 32 -4.062 3.546 6.769 1.00 0.00 C ATOM 441 O GLN A 32 -5.119 2.996 7.078 1.00 0.00 O ATOM 442 CB GLN A 32 -2.026 2.252 7.431 1.00 0.00 C ATOM 443 CG GLN A 32 -0.792 1.470 7.009 1.00 0.00 C ATOM 444 CD GLN A 32 -0.180 0.685 8.151 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.313 1.261 9.122 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.207 -0.638 8.042 1.00 0.00 N ATOM 0 H GLN A 32 -1.065 3.456 5.493 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.264 1.866 5.717 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.715 3.115 8.020 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.638 1.626 8.081 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.058 0.785 6.204 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.049 2.160 6.608 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.626 -1.074 7.220 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.191 -1.219 8.780 1.00 0.00 H new ATOM 455 N ARG A 33 -3.876 4.859 6.858 1.00 0.00 N ATOM 456 CA ARG A 33 -4.928 5.748 7.336 1.00 0.00 C ATOM 457 C ARG A 33 -6.258 5.432 6.657 1.00 0.00 C ATOM 458 O ARG A 33 -7.320 5.531 7.271 1.00 0.00 O ATOM 459 CB ARG A 33 -4.547 7.208 7.079 1.00 0.00 C ATOM 460 CG ARG A 33 -3.215 7.606 7.693 1.00 0.00 C ATOM 461 CD ARG A 33 -3.353 7.906 9.178 1.00 0.00 C ATOM 462 NE ARG A 33 -2.056 7.975 9.846 1.00 0.00 N ATOM 463 CZ ARG A 33 -1.256 9.034 9.788 1.00 0.00 C ATOM 464 NH1 ARG A 33 -1.617 10.106 9.098 1.00 0.00 N ATOM 465 NH2 ARG A 33 -0.090 9.021 10.423 1.00 0.00 N ATOM 0 H ARG A 33 -3.007 5.330 6.606 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.041 5.592 8.409 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.508 7.381 6.003 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.329 7.854 7.477 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.492 6.803 7.549 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.824 8.483 7.178 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.879 8.852 9.309 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.962 7.134 9.648 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.748 7.167 10.386 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.512 10.120 8.609 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.000 10.917 9.056 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.192 8.198 10.955 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.524 9.834 10.378 1.00 0.00 H new ATOM 479 N THR A 34 -6.191 5.052 5.385 1.00 0.00 N ATOM 480 CA THR A 34 -7.389 4.723 4.622 1.00 0.00 C ATOM 481 C THR A 34 -8.084 3.493 5.194 1.00 0.00 C ATOM 482 O THR A 34 -9.313 3.435 5.255 1.00 0.00 O ATOM 483 CB THR A 34 -7.058 4.468 3.139 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.383 3.213 2.996 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.188 5.584 2.580 1.00 0.00 C ATOM 0 H THR A 34 -5.320 4.964 4.861 1.00 0.00 H new ATOM 0 HA THR A 34 -8.056 5.582 4.695 1.00 0.00 H new ATOM 0 HB THR A 34 -7.993 4.442 2.580 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.466 3.295 3.330 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.967 5.383 1.532 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.716 6.534 2.664 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.257 5.636 3.144 1.00 0.00 H new ATOM 493 N HIS A 35 -7.292 2.511 5.612 1.00 0.00 N ATOM 494 CA HIS A 35 -7.832 1.282 6.181 1.00 0.00 C ATOM 495 C HIS A 35 -8.423 1.537 7.564 1.00 0.00 C ATOM 496 O HIS A 35 -9.474 0.998 7.910 1.00 0.00 O ATOM 497 CB HIS A 35 -6.743 0.213 6.268 1.00 0.00 C ATOM 498 CG HIS A 35 -6.368 -0.371 4.941 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.200 -1.205 4.224 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.244 -0.235 4.199 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.603 -1.558 3.100 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.415 -0.983 3.060 1.00 0.00 N ATOM 0 H HIS A 35 -6.273 2.543 5.567 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.627 0.927 5.526 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.855 0.647 6.728 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.083 -0.588 6.925 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.131 -1.503 4.516 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.375 0.352 4.455 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.016 -2.207 2.342 1.00 0.00 H new ATOM 510 N ALA A 36 -7.740 2.362 8.351 1.00 0.00 N ATOM 511 CA ALA A 36 -8.197 2.689 9.696 1.00 0.00 C ATOM 512 C ALA A 36 -9.716 2.816 9.743 1.00 0.00 C ATOM 513 O ALA A 36 -10.352 3.158 8.747 1.00 0.00 O ATOM 514 CB ALA A 36 -7.543 3.976 10.178 1.00 0.00 C ATOM 0 H ALA A 36 -6.868 2.816 8.080 1.00 0.00 H new ATOM 0 HA ALA A 36 -7.905 1.875 10.360 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.894 4.208 11.184 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.460 3.851 10.191 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.806 4.792 9.505 1.00 0.00 H new ATOM 520 N GLY A 37 -10.293 2.538 10.909 1.00 0.00 N ATOM 521 CA GLY A 37 -11.733 2.626 11.063 1.00 0.00 C ATOM 522 C GLY A 37 -12.137 3.373 12.319 1.00 0.00 C ATOM 523 O GLY A 37 -12.817 2.822 13.184 1.00 0.00 O ATOM 0 H GLY A 37 -9.789 2.254 11.749 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -12.158 3.127 10.193 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.155 1.621 11.090 1.00 0.00 H new ATOM 527 N GLU A 38 -11.716 4.630 12.419 1.00 0.00 N ATOM 528 CA GLU A 38 -12.036 5.452 13.580 1.00 0.00 C ATOM 529 C GLU A 38 -12.285 6.900 13.170 1.00 0.00 C ATOM 530 O GLU A 38 -11.770 7.367 12.153 1.00 0.00 O ATOM 531 CB GLU A 38 -10.903 5.388 14.606 1.00 0.00 C ATOM 532 CG GLU A 38 -10.574 3.977 15.064 1.00 0.00 C ATOM 533 CD GLU A 38 -9.295 3.910 15.876 1.00 0.00 C ATOM 534 OE1 GLU A 38 -8.975 4.904 16.560 1.00 0.00 O ATOM 535 OE2 GLU A 38 -8.616 2.863 15.828 1.00 0.00 O ATOM 0 H GLU A 38 -11.153 5.101 11.711 1.00 0.00 H new ATOM 0 HA GLU A 38 -12.947 5.059 14.031 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.009 5.839 14.176 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -11.176 5.988 15.474 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.400 3.591 15.662 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.481 3.329 14.193 1.00 0.00 H new ATOM 542 N LYS A 39 -13.077 7.607 13.968 1.00 0.00 N ATOM 543 CA LYS A 39 -13.395 9.003 13.690 1.00 0.00 C ATOM 544 C LYS A 39 -12.395 9.934 14.368 1.00 0.00 C ATOM 545 O LYS A 39 -11.949 9.694 15.490 1.00 0.00 O ATOM 546 CB LYS A 39 -14.813 9.329 14.164 1.00 0.00 C ATOM 547 CG LYS A 39 -14.955 9.368 15.676 1.00 0.00 C ATOM 548 CD LYS A 39 -16.412 9.288 16.101 1.00 0.00 C ATOM 549 CE LYS A 39 -16.936 7.862 16.032 1.00 0.00 C ATOM 550 NZ LYS A 39 -18.309 7.748 16.596 1.00 0.00 N ATOM 0 H LYS A 39 -13.511 7.236 14.813 1.00 0.00 H new ATOM 0 HA LYS A 39 -13.335 9.156 12.612 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -15.111 10.294 13.754 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -15.501 8.586 13.762 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -14.401 8.539 16.116 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -14.513 10.287 16.060 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -16.517 9.666 17.118 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -17.015 9.930 15.459 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -16.940 7.526 14.995 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -16.263 7.201 16.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -18.630 6.761 16.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -18.300 8.044 17.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -18.957 8.359 16.059 1.00 0.00 H new ATOM 564 N PRO A 40 -12.034 11.023 13.673 1.00 0.00 N ATOM 565 CA PRO A 40 -11.084 12.013 14.190 1.00 0.00 C ATOM 566 C PRO A 40 -11.662 12.822 15.347 1.00 0.00 C ATOM 567 O PRO A 40 -10.929 13.487 16.078 1.00 0.00 O ATOM 568 CB PRO A 40 -10.823 12.917 12.983 1.00 0.00 C ATOM 569 CG PRO A 40 -12.042 12.783 12.138 1.00 0.00 C ATOM 570 CD PRO A 40 -12.526 11.372 12.330 1.00 0.00 C ATOM 0 HA PRO A 40 -10.185 11.545 14.592 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.666 13.951 13.290 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.930 12.606 12.441 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -12.805 13.501 12.437 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -11.814 12.978 11.090 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -13.613 11.308 12.271 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -12.126 10.703 11.569 1.00 0.00 H new ATOM 578 N SER A 41 -12.980 12.760 15.506 1.00 0.00 N ATOM 579 CA SER A 41 -13.656 13.489 16.572 1.00 0.00 C ATOM 580 C SER A 41 -12.939 13.294 17.904 1.00 0.00 C ATOM 581 O SER A 41 -12.511 12.189 18.235 1.00 0.00 O ATOM 582 CB SER A 41 -15.111 13.030 16.691 1.00 0.00 C ATOM 583 OG SER A 41 -15.941 14.080 17.155 1.00 0.00 O ATOM 0 H SER A 41 -13.601 12.212 14.910 1.00 0.00 H new ATOM 0 HA SER A 41 -13.637 14.549 16.321 1.00 0.00 H new ATOM 0 HB2 SER A 41 -15.467 12.683 15.721 1.00 0.00 H new ATOM 0 HB3 SER A 41 -15.174 12.184 17.375 1.00 0.00 H new ATOM 0 HG SER A 41 -16.865 13.762 17.221 1.00 0.00 H new ATOM 589 N GLY A 42 -12.811 14.376 18.666 1.00 0.00 N ATOM 590 CA GLY A 42 -12.145 14.304 19.953 1.00 0.00 C ATOM 591 C GLY A 42 -12.726 13.226 20.846 1.00 0.00 C ATOM 592 O GLY A 42 -13.934 12.988 20.864 1.00 0.00 O ATOM 0 H GLY A 42 -13.157 15.302 18.414 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.083 14.111 19.799 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.224 15.269 20.454 1.00 0.00 H new ATOM 596 N PRO A 43 -11.854 12.550 21.609 1.00 0.00 N ATOM 597 CA PRO A 43 -12.264 11.479 22.522 1.00 0.00 C ATOM 598 C PRO A 43 -13.051 12.006 23.717 1.00 0.00 C ATOM 599 O PRO A 43 -12.501 12.185 24.804 1.00 0.00 O ATOM 600 CB PRO A 43 -10.934 10.875 22.981 1.00 0.00 C ATOM 601 CG PRO A 43 -9.945 11.978 22.827 1.00 0.00 C ATOM 602 CD PRO A 43 -10.400 12.780 21.639 1.00 0.00 C ATOM 0 HA PRO A 43 -12.928 10.763 22.038 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.990 10.534 24.015 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.661 10.011 22.375 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.907 12.596 23.724 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.941 11.583 22.670 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.163 13.838 21.753 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.921 12.444 20.720 1.00 0.00 H new ATOM 610 N SER A 44 -14.340 12.252 23.509 1.00 0.00 N ATOM 611 CA SER A 44 -15.202 12.762 24.569 1.00 0.00 C ATOM 612 C SER A 44 -14.431 13.701 25.491 1.00 0.00 C ATOM 613 O SER A 44 -14.573 13.643 26.713 1.00 0.00 O ATOM 614 CB SER A 44 -15.791 11.604 25.377 1.00 0.00 C ATOM 615 OG SER A 44 -16.423 10.660 24.530 1.00 0.00 O ATOM 0 H SER A 44 -14.811 12.106 22.616 1.00 0.00 H new ATOM 0 HA SER A 44 -16.014 13.322 24.106 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.001 11.115 25.946 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.511 11.989 26.098 1.00 0.00 H new ATOM 0 HG SER A 44 -16.790 9.929 25.071 1.00 0.00 H new ATOM 621 N SER A 45 -13.615 14.565 24.897 1.00 0.00 N ATOM 622 CA SER A 45 -12.818 15.515 25.664 1.00 0.00 C ATOM 623 C SER A 45 -13.353 16.934 25.497 1.00 0.00 C ATOM 624 O SER A 45 -14.193 17.195 24.637 1.00 0.00 O ATOM 625 CB SER A 45 -11.353 15.456 25.226 1.00 0.00 C ATOM 626 OG SER A 45 -11.221 15.760 23.848 1.00 0.00 O ATOM 0 H SER A 45 -13.488 14.627 23.887 1.00 0.00 H new ATOM 0 HA SER A 45 -12.887 15.241 26.717 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.765 16.160 25.815 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.951 14.462 25.423 1.00 0.00 H new ATOM 0 HG SER A 45 -10.276 15.717 23.593 1.00 0.00 H new ATOM 632 N GLY A 46 -12.861 17.848 26.328 1.00 0.00 N ATOM 633 CA GLY A 46 -13.300 19.229 26.257 1.00 0.00 C ATOM 634 C GLY A 46 -12.889 19.902 24.963 1.00 0.00 C ATOM 635 O GLY A 46 -11.922 19.465 24.341 1.00 0.00 O ATOM 0 H GLY A 46 -12.166 17.656 27.049 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.385 19.268 26.354 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.885 19.783 27.099 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -3.186 -0.894 2.393 1.00 0.00 ZN