USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.103 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0159 K(o=-0.016,f=-0.73) USER MOD Single : A 25 SER OG : rot -77:sc= 0.53 USER MOD Single : A 29 ASN : amide:sc= -0.192 X(o=-0.19,f=-0.56) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0115) USER MOD Single : A 31 SER OG : rot 64:sc= 0.683 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 9.095 1.148 16.486 1.00 1.00 N ATOM 2 CA ASP A 1 9.085 2.028 15.309 1.00 1.00 C ATOM 3 C ASP A 1 8.668 1.242 14.071 1.00 1.00 C ATOM 4 O ASP A 1 9.286 0.220 13.758 1.00 1.00 O ATOM 5 CB ASP A 1 10.442 2.725 15.136 1.00 1.00 C ATOM 6 CG ASP A 1 10.249 4.203 14.848 1.00 1.00 C ATOM 7 OD1 ASP A 1 9.271 4.800 15.345 1.00 1.00 O ATOM 8 OD2 ASP A 1 11.084 4.811 14.144 1.00 1.00 O ATOM 0 H1 ASP A 1 9.380 1.693 17.325 1.00 1.00 H new ATOM 0 H2 ASP A 1 8.143 0.757 16.635 1.00 1.00 H new ATOM 0 H3 ASP A 1 9.769 0.371 16.333 1.00 1.00 H new ATOM 0 HA ASP A 1 8.348 2.817 15.457 1.00 1.00 H new ATOM 0 HB2 ASP A 1 11.039 2.600 16.039 1.00 1.00 H new ATOM 0 HB3 ASP A 1 10.995 2.259 14.321 1.00 1.00 H new ATOM 15 N GLU A 2 7.609 1.673 13.381 1.00 1.00 N ATOM 16 CA GLU A 2 6.889 0.913 12.354 1.00 1.00 C ATOM 17 C GLU A 2 6.351 1.852 11.271 1.00 1.00 C ATOM 18 O GLU A 2 6.169 3.046 11.527 1.00 1.00 O ATOM 19 CB GLU A 2 5.701 0.181 13.018 1.00 1.00 C ATOM 20 CG GLU A 2 5.923 -1.331 13.160 1.00 1.00 C ATOM 21 CD GLU A 2 5.813 -2.105 11.843 1.00 1.00 C ATOM 22 OE1 GLU A 2 5.502 -1.518 10.776 1.00 1.00 O ATOM 23 OE2 GLU A 2 6.078 -3.330 11.858 1.00 1.00 O ATOM 0 H GLU A 2 7.212 2.601 13.529 1.00 1.00 H new ATOM 0 HA GLU A 2 7.572 0.199 11.895 1.00 1.00 H new ATOM 0 HB2 GLU A 2 5.525 0.610 14.005 1.00 1.00 H new ATOM 0 HB3 GLU A 2 4.801 0.355 12.429 1.00 1.00 H new ATOM 0 HG2 GLU A 2 6.910 -1.504 13.589 1.00 1.00 H new ATOM 0 HG3 GLU A 2 5.194 -1.730 13.866 1.00 1.00 H new ATOM 30 N ALA A 3 6.068 1.300 10.086 1.00 1.00 N ATOM 31 CA ALA A 3 5.420 1.926 8.939 1.00 1.00 C ATOM 32 C ALA A 3 5.224 0.864 7.853 1.00 1.00 C ATOM 33 O ALA A 3 6.070 -0.020 7.692 1.00 1.00 O ATOM 34 CB ALA A 3 6.293 3.044 8.350 1.00 1.00 C ATOM 0 H ALA A 3 6.307 0.327 9.894 1.00 1.00 H new ATOM 0 HA ALA A 3 4.471 2.349 9.267 1.00 1.00 H new ATOM 0 HB1 ALA A 3 5.784 3.492 7.497 1.00 1.00 H new ATOM 0 HB2 ALA A 3 6.469 3.806 9.109 1.00 1.00 H new ATOM 0 HB3 ALA A 3 7.247 2.628 8.026 1.00 1.00 H new ATOM 40 N ILE A 4 4.137 0.967 7.085 1.00 1.00 N ATOM 41 CA ILE A 4 3.899 0.130 5.912 1.00 1.00 C ATOM 42 C ILE A 4 4.436 0.970 4.756 1.00 1.00 C ATOM 43 O ILE A 4 3.845 1.994 4.385 1.00 1.00 O ATOM 44 CB ILE A 4 2.416 -0.265 5.726 1.00 1.00 C ATOM 45 CG1 ILE A 4 1.821 -0.869 7.016 1.00 1.00 C ATOM 46 CG2 ILE A 4 2.291 -1.269 4.562 1.00 1.00 C ATOM 47 CD1 ILE A 4 0.357 -1.304 6.870 1.00 1.00 C ATOM 0 H ILE A 4 3.392 1.640 7.263 1.00 1.00 H new ATOM 0 HA ILE A 4 4.395 -0.837 5.995 1.00 1.00 H new ATOM 0 HB ILE A 4 1.851 0.638 5.495 1.00 1.00 H new ATOM 0 HG12 ILE A 4 2.419 -1.730 7.314 1.00 1.00 H new ATOM 0 HG13 ILE A 4 1.895 -0.136 7.819 1.00 1.00 H new ATOM 0 HG21 ILE A 4 1.245 -1.547 4.432 1.00 1.00 H new ATOM 0 HG22 ILE A 4 2.662 -0.811 3.645 1.00 1.00 H new ATOM 0 HG23 ILE A 4 2.878 -2.160 4.785 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.005 -1.719 7.814 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -0.254 -0.442 6.602 1.00 1.00 H new ATOM 0 HD13 ILE A 4 0.278 -2.061 6.090 1.00 1.00 H new ATOM 59 N ARG A 5 5.597 0.586 4.236 1.00 1.00 N ATOM 60 CA ARG A 5 6.320 1.304 3.194 1.00 1.00 C ATOM 61 C ARG A 5 6.672 0.324 2.087 1.00 1.00 C ATOM 62 O ARG A 5 6.728 -0.879 2.346 1.00 1.00 O ATOM 63 CB ARG A 5 7.531 2.038 3.797 1.00 1.00 C ATOM 64 CG ARG A 5 8.436 1.140 4.650 1.00 1.00 C ATOM 65 CD ARG A 5 9.650 1.924 5.141 1.00 1.00 C ATOM 66 NE ARG A 5 10.546 1.056 5.917 1.00 1.00 N ATOM 67 CZ ARG A 5 11.836 0.797 5.686 1.00 1.00 C ATOM 68 NH1 ARG A 5 12.408 1.144 4.537 1.00 1.00 N ATOM 69 NH2 ARG A 5 12.550 0.186 6.617 1.00 1.00 N ATOM 0 H ARG A 5 6.076 -0.262 4.539 1.00 1.00 H new ATOM 0 HA ARG A 5 5.703 2.084 2.747 1.00 1.00 H new ATOM 0 HB2 ARG A 5 8.121 2.471 2.989 1.00 1.00 H new ATOM 0 HB3 ARG A 5 7.174 2.866 4.410 1.00 1.00 H new ATOM 0 HG2 ARG A 5 7.877 0.752 5.501 1.00 1.00 H new ATOM 0 HG3 ARG A 5 8.762 0.280 4.065 1.00 1.00 H new ATOM 0 HD2 ARG A 5 10.187 2.343 4.290 1.00 1.00 H new ATOM 0 HD3 ARG A 5 9.324 2.762 5.756 1.00 1.00 H new ATOM 0 HE ARG A 5 10.134 0.596 6.729 1.00 1.00 H new ATOM 0 HH11 ARG A 5 11.861 1.615 3.817 1.00 1.00 H new ATOM 0 HH12 ARG A 5 13.394 0.939 4.376 1.00 1.00 H new ATOM 0 HH21 ARG A 5 12.115 -0.082 7.500 1.00 1.00 H new ATOM 0 HH22 ARG A 5 13.536 -0.017 6.452 1.00 1.00 H new ATOM 83 N CYS A 6 6.951 0.806 0.879 1.00 1.00 N ATOM 84 CA CYS A 6 7.140 -0.059 -0.284 1.00 1.00 C ATOM 85 C CYS A 6 8.299 0.360 -1.172 1.00 1.00 C ATOM 86 O CYS A 6 8.554 1.551 -1.361 1.00 1.00 O ATOM 87 CB CYS A 6 5.859 -0.037 -1.119 1.00 1.00 C ATOM 88 SG CYS A 6 5.018 1.568 -1.217 1.00 1.00 S ATOM 0 H CYS A 6 7.052 1.801 0.678 1.00 1.00 H new ATOM 0 HA CYS A 6 7.370 -1.055 0.094 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.100 -0.364 -2.131 1.00 1.00 H new ATOM 0 HB3 CYS A 6 5.164 -0.767 -0.705 1.00 1.00 H new ATOM 93 N THR A 7 8.939 -0.625 -1.805 1.00 1.00 N ATOM 94 CA THR A 7 9.997 -0.379 -2.776 1.00 1.00 C ATOM 95 C THR A 7 9.430 -0.038 -4.164 1.00 1.00 C ATOM 96 O THR A 7 10.052 0.730 -4.902 1.00 1.00 O ATOM 97 CB THR A 7 10.972 -1.571 -2.769 1.00 1.00 C ATOM 98 OG1 THR A 7 12.199 -1.237 -3.379 1.00 1.00 O ATOM 99 CG2 THR A 7 10.425 -2.822 -3.460 1.00 1.00 C ATOM 0 H THR A 7 8.736 -1.613 -1.656 1.00 1.00 H new ATOM 0 HA THR A 7 10.564 0.507 -2.491 1.00 1.00 H new ATOM 0 HB THR A 7 11.115 -1.801 -1.713 1.00 1.00 H new ATOM 0 HG1 THR A 7 12.797 -2.013 -3.358 1.00 1.00 H new ATOM 0 HG21 THR A 7 11.169 -3.618 -3.414 1.00 1.00 H new ATOM 0 HG22 THR A 7 9.514 -3.147 -2.957 1.00 1.00 H new ATOM 0 HG23 THR A 7 10.202 -2.594 -4.502 1.00 1.00 H new ATOM 107 N GLY A 8 8.231 -0.518 -4.510 1.00 1.00 N ATOM 108 CA GLY A 8 7.539 -0.241 -5.764 1.00 1.00 C ATOM 109 C GLY A 8 6.035 -0.364 -5.545 1.00 1.00 C ATOM 110 O GLY A 8 5.615 -0.932 -4.538 1.00 1.00 O ATOM 0 H GLY A 8 7.698 -1.135 -3.896 1.00 1.00 H new ATOM 0 HA2 GLY A 8 7.787 0.760 -6.116 1.00 1.00 H new ATOM 0 HA3 GLY A 8 7.865 -0.940 -6.535 1.00 1.00 H new ATOM 114 N THR A 9 5.219 0.140 -6.472 1.00 1.00 N ATOM 115 CA THR A 9 3.768 0.223 -6.315 1.00 1.00 C ATOM 116 C THR A 9 3.138 -1.097 -5.853 1.00 1.00 C ATOM 117 O THR A 9 2.448 -1.126 -4.832 1.00 1.00 O ATOM 118 CB THR A 9 3.130 0.769 -7.601 1.00 1.00 C ATOM 119 OG1 THR A 9 3.564 2.103 -7.797 1.00 1.00 O ATOM 120 CG2 THR A 9 1.600 0.792 -7.504 1.00 1.00 C ATOM 0 H THR A 9 5.552 0.506 -7.364 1.00 1.00 H new ATOM 0 HA THR A 9 3.560 0.927 -5.509 1.00 1.00 H new ATOM 0 HB THR A 9 3.428 0.120 -8.424 1.00 1.00 H new ATOM 0 HG1 THR A 9 3.163 2.460 -8.617 1.00 1.00 H new ATOM 0 HG21 THR A 9 1.182 1.184 -8.431 1.00 1.00 H new ATOM 0 HG22 THR A 9 1.231 -0.220 -7.339 1.00 1.00 H new ATOM 0 HG23 THR A 9 1.298 1.429 -6.672 1.00 1.00 H new ATOM 128 N LYS A 10 3.367 -2.190 -6.580 1.00 1.00 N ATOM 129 CA LYS A 10 2.708 -3.471 -6.332 1.00 1.00 C ATOM 130 C LYS A 10 3.444 -4.307 -5.290 1.00 1.00 C ATOM 131 O LYS A 10 3.209 -5.511 -5.186 1.00 1.00 O ATOM 132 CB LYS A 10 2.420 -4.187 -7.667 1.00 1.00 C ATOM 133 CG LYS A 10 1.602 -3.246 -8.573 1.00 1.00 C ATOM 134 CD LYS A 10 0.793 -3.946 -9.666 1.00 1.00 C ATOM 135 CE LYS A 10 -0.094 -2.876 -10.317 1.00 1.00 C ATOM 136 NZ LYS A 10 -1.052 -3.417 -11.301 1.00 1.00 N ATOM 0 H LYS A 10 4.020 -2.211 -7.363 1.00 1.00 H new ATOM 0 HA LYS A 10 1.735 -3.294 -5.873 1.00 1.00 H new ATOM 0 HB2 LYS A 10 3.354 -4.463 -8.156 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.869 -5.111 -7.488 1.00 1.00 H new ATOM 0 HG2 LYS A 10 0.919 -2.668 -7.950 1.00 1.00 H new ATOM 0 HG3 LYS A 10 2.282 -2.536 -9.043 1.00 1.00 H new ATOM 0 HD2 LYS A 10 1.454 -4.401 -10.404 1.00 1.00 H new ATOM 0 HD3 LYS A 10 0.186 -4.747 -9.244 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -0.645 -2.351 -9.537 1.00 1.00 H new ATOM 0 HE3 LYS A 10 0.542 -2.140 -10.809 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -1.617 -2.640 -11.699 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -0.532 -3.895 -12.065 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.683 -4.098 -10.833 1.00 1.00 H new ATOM 150 N ASP A 11 4.355 -3.710 -4.522 1.00 1.00 N ATOM 151 CA ASP A 11 5.020 -4.352 -3.395 1.00 1.00 C ATOM 152 C ASP A 11 3.980 -4.564 -2.290 1.00 1.00 C ATOM 153 O ASP A 11 3.447 -5.663 -2.145 1.00 1.00 O ATOM 154 CB ASP A 11 6.204 -3.484 -2.954 1.00 1.00 C ATOM 155 CG ASP A 11 6.993 -4.030 -1.774 1.00 1.00 C ATOM 156 OD1 ASP A 11 6.881 -5.232 -1.431 1.00 1.00 O ATOM 157 OD2 ASP A 11 7.746 -3.220 -1.191 1.00 1.00 O ATOM 0 H ASP A 11 4.656 -2.747 -4.671 1.00 1.00 H new ATOM 0 HA ASP A 11 5.427 -5.328 -3.660 1.00 1.00 H new ATOM 0 HB2 ASP A 11 6.881 -3.361 -3.800 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.833 -2.492 -2.697 1.00 1.00 H new ATOM 162 N CYS A 12 3.584 -3.507 -1.574 1.00 1.00 N ATOM 163 CA CYS A 12 2.634 -3.612 -0.465 1.00 1.00 C ATOM 164 C CYS A 12 1.173 -3.818 -0.901 1.00 1.00 C ATOM 165 O CYS A 12 0.286 -3.763 -0.051 1.00 1.00 O ATOM 166 CB CYS A 12 2.767 -2.410 0.475 1.00 1.00 C ATOM 167 SG CYS A 12 2.436 -0.791 -0.260 1.00 1.00 S ATOM 0 H CYS A 12 3.913 -2.557 -1.747 1.00 1.00 H new ATOM 0 HA CYS A 12 2.903 -4.521 0.073 1.00 1.00 H new ATOM 0 HB2 CYS A 12 2.086 -2.553 1.314 1.00 1.00 H new ATOM 0 HB3 CYS A 12 3.778 -2.402 0.883 1.00 1.00 H new ATOM 172 N TYR A 13 0.902 -4.072 -2.189 1.00 1.00 N ATOM 173 CA TYR A 13 -0.433 -4.375 -2.708 1.00 1.00 C ATOM 174 C TYR A 13 -1.117 -5.452 -1.861 1.00 1.00 C ATOM 175 O TYR A 13 -2.235 -5.234 -1.392 1.00 1.00 O ATOM 176 CB TYR A 13 -0.356 -4.819 -4.183 1.00 1.00 C ATOM 177 CG TYR A 13 -0.835 -3.809 -5.211 1.00 1.00 C ATOM 178 CD1 TYR A 13 -0.532 -2.440 -5.086 1.00 1.00 C ATOM 179 CD2 TYR A 13 -1.576 -4.254 -6.323 1.00 1.00 C ATOM 180 CE1 TYR A 13 -0.980 -1.522 -6.050 1.00 1.00 C ATOM 181 CE2 TYR A 13 -2.035 -3.346 -7.288 1.00 1.00 C ATOM 182 CZ TYR A 13 -1.746 -1.974 -7.147 1.00 1.00 C ATOM 183 OH TYR A 13 -2.175 -1.108 -8.099 1.00 1.00 O ATOM 0 H TYR A 13 1.622 -4.072 -2.912 1.00 1.00 H new ATOM 0 HA TYR A 13 -1.031 -3.465 -2.651 1.00 1.00 H new ATOM 0 HB2 TYR A 13 0.679 -5.076 -4.410 1.00 1.00 H new ATOM 0 HB3 TYR A 13 -0.943 -5.730 -4.298 1.00 1.00 H new ATOM 0 HD1 TYR A 13 0.048 -2.093 -4.244 1.00 1.00 H new ATOM 0 HD2 TYR A 13 -1.793 -5.306 -6.434 1.00 1.00 H new ATOM 0 HE1 TYR A 13 -0.739 -0.474 -5.953 1.00 1.00 H new ATOM 0 HE2 TYR A 13 -2.607 -3.696 -8.135 1.00 1.00 H new ATOM 0 HH TYR A 13 -2.687 -1.595 -8.778 1.00 1.00 H new ATOM 193 N ILE A 14 -0.444 -6.593 -1.667 1.00 1.00 N ATOM 194 CA ILE A 14 -0.966 -7.727 -0.913 1.00 1.00 C ATOM 195 C ILE A 14 -1.231 -7.330 0.549 1.00 1.00 C ATOM 196 O ILE A 14 -2.393 -7.388 0.942 1.00 1.00 O ATOM 197 CB ILE A 14 -0.083 -8.991 -1.072 1.00 1.00 C ATOM 198 CG1 ILE A 14 0.233 -9.353 -2.541 1.00 1.00 C ATOM 199 CG2 ILE A 14 -0.722 -10.187 -0.347 1.00 1.00 C ATOM 200 CD1 ILE A 14 -0.973 -9.733 -3.396 1.00 1.00 C ATOM 0 H ILE A 14 0.493 -6.751 -2.038 1.00 1.00 H new ATOM 0 HA ILE A 14 -1.931 -8.008 -1.336 1.00 1.00 H new ATOM 0 HB ILE A 14 0.875 -8.750 -0.610 1.00 1.00 H new ATOM 0 HG12 ILE A 14 0.734 -8.504 -3.007 1.00 1.00 H new ATOM 0 HG13 ILE A 14 0.939 -10.184 -2.549 1.00 1.00 H new ATOM 0 HG21 ILE A 14 -0.089 -11.066 -0.468 1.00 1.00 H new ATOM 0 HG22 ILE A 14 -0.824 -9.957 0.714 1.00 1.00 H new ATOM 0 HG23 ILE A 14 -1.706 -10.386 -0.772 1.00 1.00 H new ATOM 0 HD11 ILE A 14 -0.642 -9.968 -4.408 1.00 1.00 H new ATOM 0 HD12 ILE A 14 -1.466 -10.604 -2.963 1.00 1.00 H new ATOM 0 HD13 ILE A 14 -1.673 -8.899 -3.428 1.00 1.00 H new ATOM 212 N PRO A 15 -0.240 -6.924 1.374 1.00 1.00 N ATOM 213 CA PRO A 15 -0.486 -6.638 2.787 1.00 1.00 C ATOM 214 C PRO A 15 -1.488 -5.496 2.984 1.00 1.00 C ATOM 215 O PRO A 15 -2.331 -5.581 3.882 1.00 1.00 O ATOM 216 CB PRO A 15 0.876 -6.344 3.420 1.00 1.00 C ATOM 217 CG PRO A 15 1.747 -5.955 2.232 1.00 1.00 C ATOM 218 CD PRO A 15 1.184 -6.806 1.099 1.00 1.00 C ATOM 0 HA PRO A 15 -0.952 -7.494 3.276 1.00 1.00 H new ATOM 0 HB2 PRO A 15 0.813 -5.538 4.151 1.00 1.00 H new ATOM 0 HB3 PRO A 15 1.273 -7.216 3.940 1.00 1.00 H new ATOM 0 HG2 PRO A 15 1.675 -4.890 2.011 1.00 1.00 H new ATOM 0 HG3 PRO A 15 2.799 -6.172 2.415 1.00 1.00 H new ATOM 0 HD2 PRO A 15 1.359 -6.337 0.131 1.00 1.00 H new ATOM 0 HD3 PRO A 15 1.661 -7.786 1.069 1.00 1.00 H new ATOM 226 N CYS A 16 -1.446 -4.454 2.140 1.00 1.00 N ATOM 227 CA CYS A 16 -2.414 -3.378 2.250 1.00 1.00 C ATOM 228 C CYS A 16 -3.823 -3.913 2.012 1.00 1.00 C ATOM 229 O CYS A 16 -4.695 -3.649 2.835 1.00 1.00 O ATOM 230 CB CYS A 16 -2.130 -2.193 1.325 1.00 1.00 C ATOM 231 SG CYS A 16 -3.108 -0.776 1.880 1.00 1.00 S ATOM 0 H CYS A 16 -0.762 -4.343 1.391 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.328 -2.993 3.266 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.068 -1.948 1.340 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -2.384 -2.448 0.296 1.00 1.00 H new ATOM 236 N ARG A 17 -4.041 -4.680 0.936 1.00 1.00 N ATOM 237 CA ARG A 17 -5.335 -5.307 0.676 1.00 1.00 C ATOM 238 C ARG A 17 -5.700 -6.264 1.807 1.00 1.00 C ATOM 239 O ARG A 17 -6.861 -6.328 2.180 1.00 1.00 O ATOM 240 CB ARG A 17 -5.308 -6.040 -0.673 1.00 1.00 C ATOM 241 CG ARG A 17 -6.720 -6.434 -1.132 1.00 1.00 C ATOM 242 CD ARG A 17 -6.698 -7.420 -2.306 1.00 1.00 C ATOM 243 NE ARG A 17 -6.193 -6.805 -3.543 1.00 1.00 N ATOM 244 CZ ARG A 17 -4.990 -6.980 -4.097 1.00 1.00 C ATOM 245 NH1 ARG A 17 -4.088 -7.794 -3.566 1.00 1.00 N ATOM 246 NH2 ARG A 17 -4.676 -6.354 -5.219 1.00 1.00 N ATOM 0 H ARG A 17 -3.332 -4.879 0.231 1.00 1.00 H new ATOM 0 HA ARG A 17 -6.098 -4.530 0.629 1.00 1.00 H new ATOM 0 HB2 ARG A 17 -4.845 -5.401 -1.425 1.00 1.00 H new ATOM 0 HB3 ARG A 17 -4.689 -6.934 -0.590 1.00 1.00 H new ATOM 0 HG2 ARG A 17 -7.260 -6.880 -0.296 1.00 1.00 H new ATOM 0 HG3 ARG A 17 -7.268 -5.538 -1.424 1.00 1.00 H new ATOM 0 HD2 ARG A 17 -6.074 -8.275 -2.047 1.00 1.00 H new ATOM 0 HD3 ARG A 17 -7.705 -7.800 -2.477 1.00 1.00 H new ATOM 0 HE ARG A 17 -6.831 -6.176 -4.031 1.00 1.00 H new ATOM 0 HH11 ARG A 17 -4.304 -8.307 -2.711 1.00 1.00 H new ATOM 0 HH12 ARG A 17 -3.178 -7.907 -4.012 1.00 1.00 H new ATOM 0 HH21 ARG A 17 -5.353 -5.735 -5.664 1.00 1.00 H new ATOM 0 HH22 ARG A 17 -3.756 -6.490 -5.639 1.00 1.00 H new ATOM 260 N TYR A 18 -4.735 -6.984 2.376 1.00 1.00 N ATOM 261 CA TYR A 18 -4.967 -7.836 3.533 1.00 1.00 C ATOM 262 C TYR A 18 -5.526 -7.010 4.688 1.00 1.00 C ATOM 263 O TYR A 18 -6.596 -7.325 5.201 1.00 1.00 O ATOM 264 CB TYR A 18 -3.676 -8.563 3.946 1.00 1.00 C ATOM 265 CG TYR A 18 -3.773 -10.067 3.856 1.00 1.00 C ATOM 266 CD1 TYR A 18 -4.425 -10.784 4.872 1.00 1.00 C ATOM 267 CD2 TYR A 18 -3.213 -10.747 2.760 1.00 1.00 C ATOM 268 CE1 TYR A 18 -4.544 -12.179 4.779 1.00 1.00 C ATOM 269 CE2 TYR A 18 -3.323 -12.144 2.666 1.00 1.00 C ATOM 270 CZ TYR A 18 -4.016 -12.863 3.663 1.00 1.00 C ATOM 271 OH TYR A 18 -4.199 -14.203 3.531 1.00 1.00 O ATOM 0 H TYR A 18 -3.770 -6.991 2.045 1.00 1.00 H new ATOM 0 HA TYR A 18 -5.702 -8.596 3.265 1.00 1.00 H new ATOM 0 HB2 TYR A 18 -2.858 -8.222 3.312 1.00 1.00 H new ATOM 0 HB3 TYR A 18 -3.424 -8.284 4.969 1.00 1.00 H new ATOM 0 HD1 TYR A 18 -4.835 -10.262 5.724 1.00 1.00 H new ATOM 0 HD2 TYR A 18 -2.697 -10.194 1.989 1.00 1.00 H new ATOM 0 HE1 TYR A 18 -5.041 -12.731 5.563 1.00 1.00 H new ATOM 0 HE2 TYR A 18 -2.878 -12.667 1.832 1.00 1.00 H new ATOM 0 HH TYR A 18 -3.771 -14.512 2.705 1.00 1.00 H new ATOM 281 N ILE A 19 -4.810 -5.968 5.109 1.00 1.00 N ATOM 282 CA ILE A 19 -5.181 -5.207 6.298 1.00 1.00 C ATOM 283 C ILE A 19 -6.461 -4.397 6.043 1.00 1.00 C ATOM 284 O ILE A 19 -7.428 -4.509 6.794 1.00 1.00 O ATOM 285 CB ILE A 19 -3.983 -4.337 6.742 1.00 1.00 C ATOM 286 CG1 ILE A 19 -2.793 -5.226 7.181 1.00 1.00 C ATOM 287 CG2 ILE A 19 -4.366 -3.388 7.894 1.00 1.00 C ATOM 288 CD1 ILE A 19 -1.455 -4.483 7.150 1.00 1.00 C ATOM 0 H ILE A 19 -3.968 -5.632 4.642 1.00 1.00 H new ATOM 0 HA ILE A 19 -5.414 -5.882 7.121 1.00 1.00 H new ATOM 0 HB ILE A 19 -3.688 -3.735 5.883 1.00 1.00 H new ATOM 0 HG12 ILE A 19 -2.975 -5.596 8.190 1.00 1.00 H new ATOM 0 HG13 ILE A 19 -2.735 -6.097 6.528 1.00 1.00 H new ATOM 0 HG21 ILE A 19 -3.498 -2.793 8.179 1.00 1.00 H new ATOM 0 HG22 ILE A 19 -5.169 -2.726 7.569 1.00 1.00 H new ATOM 0 HG23 ILE A 19 -4.702 -3.973 8.750 1.00 1.00 H new ATOM 0 HD11 ILE A 19 -0.658 -5.155 7.467 1.00 1.00 H new ATOM 0 HD12 ILE A 19 -1.255 -4.136 6.136 1.00 1.00 H new ATOM 0 HD13 ILE A 19 -1.498 -3.628 7.824 1.00 1.00 H new ATOM 300 N THR A 20 -6.479 -3.577 4.992 1.00 1.00 N ATOM 301 CA THR A 20 -7.552 -2.631 4.707 1.00 1.00 C ATOM 302 C THR A 20 -8.731 -3.277 3.953 1.00 1.00 C ATOM 303 O THR A 20 -9.751 -2.616 3.755 1.00 1.00 O ATOM 304 CB THR A 20 -6.914 -1.412 3.991 1.00 1.00 C ATOM 305 OG1 THR A 20 -7.332 -0.178 4.549 1.00 1.00 O ATOM 306 CG2 THR A 20 -7.092 -1.352 2.471 1.00 1.00 C ATOM 0 H THR A 20 -5.729 -3.553 4.301 1.00 1.00 H new ATOM 0 HA THR A 20 -8.019 -2.287 5.630 1.00 1.00 H new ATOM 0 HB THR A 20 -5.851 -1.572 4.168 1.00 1.00 H new ATOM 0 HG1 THR A 20 -6.904 0.560 4.068 1.00 1.00 H new ATOM 0 HG21 THR A 20 -6.605 -0.458 2.083 1.00 1.00 H new ATOM 0 HG22 THR A 20 -6.644 -2.236 2.017 1.00 1.00 H new ATOM 0 HG23 THR A 20 -8.155 -1.320 2.230 1.00 1.00 H new ATOM 314 N GLY A 21 -8.605 -4.529 3.500 1.00 1.00 N ATOM 315 CA GLY A 21 -9.585 -5.266 2.703 1.00 1.00 C ATOM 316 C GLY A 21 -9.642 -4.793 1.247 1.00 1.00 C ATOM 317 O GLY A 21 -9.577 -5.595 0.309 1.00 1.00 O ATOM 0 H GLY A 21 -7.770 -5.083 3.691 1.00 1.00 H new ATOM 0 HA2 GLY A 21 -9.341 -6.328 2.726 1.00 1.00 H new ATOM 0 HA3 GLY A 21 -10.571 -5.156 3.155 1.00 1.00 H new ATOM 321 N CYS A 22 -9.791 -3.482 1.077 1.00 1.00 N ATOM 322 CA CYS A 22 -10.017 -2.749 -0.155 1.00 1.00 C ATOM 323 C CYS A 22 -8.742 -2.593 -0.996 1.00 1.00 C ATOM 324 O CYS A 22 -7.625 -2.732 -0.496 1.00 1.00 O ATOM 325 CB CYS A 22 -10.598 -1.389 0.257 1.00 1.00 C ATOM 326 SG CYS A 22 -12.041 -1.559 1.348 1.00 1.00 S ATOM 0 H CYS A 22 -9.752 -2.851 1.877 1.00 1.00 H new ATOM 0 HA CYS A 22 -10.705 -3.295 -0.800 1.00 1.00 H new ATOM 0 HB2 CYS A 22 -9.829 -0.806 0.763 1.00 1.00 H new ATOM 0 HB3 CYS A 22 -10.884 -0.833 -0.636 1.00 1.00 H new ATOM 331 N PHE A 23 -8.923 -2.313 -2.292 1.00 1.00 N ATOM 332 CA PHE A 23 -7.850 -2.151 -3.272 1.00 1.00 C ATOM 333 C PHE A 23 -7.371 -0.692 -3.404 1.00 1.00 C ATOM 334 O PHE A 23 -7.462 0.091 -2.461 1.00 1.00 O ATOM 335 CB PHE A 23 -8.269 -2.802 -4.606 1.00 1.00 C ATOM 336 CG PHE A 23 -9.036 -1.968 -5.630 1.00 1.00 C ATOM 337 CD1 PHE A 23 -10.051 -1.068 -5.248 1.00 1.00 C ATOM 338 CD2 PHE A 23 -8.689 -2.068 -6.992 1.00 1.00 C ATOM 339 CE1 PHE A 23 -10.713 -0.290 -6.214 1.00 1.00 C ATOM 340 CE2 PHE A 23 -9.349 -1.288 -7.957 1.00 1.00 C ATOM 341 CZ PHE A 23 -10.365 -0.399 -7.570 1.00 1.00 C ATOM 0 H PHE A 23 -9.851 -2.190 -2.697 1.00 1.00 H new ATOM 0 HA PHE A 23 -6.965 -2.678 -2.915 1.00 1.00 H new ATOM 0 HB2 PHE A 23 -7.364 -3.168 -5.092 1.00 1.00 H new ATOM 0 HB3 PHE A 23 -8.879 -3.674 -4.369 1.00 1.00 H new ATOM 0 HD1 PHE A 23 -10.322 -0.975 -4.207 1.00 1.00 H new ATOM 0 HD2 PHE A 23 -7.909 -2.750 -7.297 1.00 1.00 H new ATOM 0 HE1 PHE A 23 -11.492 0.394 -5.912 1.00 1.00 H new ATOM 0 HE2 PHE A 23 -9.074 -1.372 -8.998 1.00 1.00 H new ATOM 0 HZ PHE A 23 -10.876 0.198 -8.311 1.00 1.00 H new ATOM 351 N ASN A 24 -6.864 -0.334 -4.593 1.00 1.00 N ATOM 352 CA ASN A 24 -6.332 0.970 -4.975 1.00 1.00 C ATOM 353 C ASN A 24 -5.289 1.416 -3.966 1.00 1.00 C ATOM 354 O ASN A 24 -5.489 2.378 -3.223 1.00 1.00 O ATOM 355 CB ASN A 24 -7.451 2.000 -5.194 1.00 1.00 C ATOM 356 CG ASN A 24 -6.932 3.348 -5.699 1.00 1.00 C ATOM 357 OD1 ASN A 24 -5.809 3.488 -6.185 1.00 1.00 O ATOM 358 ND2 ASN A 24 -7.764 4.368 -5.663 1.00 1.00 N ATOM 0 H ASN A 24 -6.814 -1.000 -5.364 1.00 1.00 H new ATOM 0 HA ASN A 24 -5.832 0.883 -5.940 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -8.169 1.602 -5.911 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -7.987 2.151 -4.257 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -7.478 5.273 -6.037 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -8.694 4.253 -5.261 1.00 1.00 H new ATOM 365 N SER A 25 -4.203 0.644 -3.909 1.00 1.00 N ATOM 366 CA SER A 25 -3.013 0.942 -3.138 1.00 1.00 C ATOM 367 C SER A 25 -2.095 1.814 -3.996 1.00 1.00 C ATOM 368 O SER A 25 -2.020 1.638 -5.218 1.00 1.00 O ATOM 369 CB SER A 25 -2.327 -0.370 -2.742 1.00 1.00 C ATOM 370 OG SER A 25 -3.244 -1.264 -2.126 1.00 1.00 O ATOM 0 H SER A 25 -4.134 -0.236 -4.420 1.00 1.00 H new ATOM 0 HA SER A 25 -3.261 1.481 -2.223 1.00 1.00 H new ATOM 0 HB2 SER A 25 -1.896 -0.839 -3.626 1.00 1.00 H new ATOM 0 HB3 SER A 25 -1.504 -0.161 -2.059 1.00 1.00 H new ATOM 0 HG SER A 25 -3.406 -0.981 -1.202 1.00 1.00 H new ATOM 376 N ARG A 26 -1.400 2.752 -3.365 1.00 1.00 N ATOM 377 CA ARG A 26 -0.456 3.668 -3.974 1.00 1.00 C ATOM 378 C ARG A 26 0.732 3.783 -3.034 1.00 1.00 C ATOM 379 O ARG A 26 0.573 3.848 -1.810 1.00 1.00 O ATOM 380 CB ARG A 26 -1.154 5.022 -4.191 1.00 1.00 C ATOM 381 CG ARG A 26 -0.205 6.161 -4.591 1.00 1.00 C ATOM 382 CD ARG A 26 -0.957 7.485 -4.762 1.00 1.00 C ATOM 383 NE ARG A 26 -1.694 7.552 -6.036 1.00 1.00 N ATOM 384 CZ ARG A 26 -1.240 8.093 -7.175 1.00 1.00 C ATOM 385 NH1 ARG A 26 0.036 8.441 -7.321 1.00 1.00 N ATOM 386 NH2 ARG A 26 -2.078 8.288 -8.183 1.00 1.00 N ATOM 0 H ARG A 26 -1.488 2.898 -2.359 1.00 1.00 H new ATOM 0 HA ARG A 26 -0.107 3.318 -4.945 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -1.913 4.907 -4.965 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.673 5.302 -3.274 1.00 1.00 H new ATOM 0 HG2 ARG A 26 0.568 6.276 -3.831 1.00 1.00 H new ATOM 0 HG3 ARG A 26 0.300 5.905 -5.523 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -1.655 7.613 -3.935 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -0.248 8.311 -4.712 1.00 1.00 H new ATOM 0 HE ARG A 26 -2.632 7.152 -6.053 1.00 1.00 H new ATOM 0 HH11 ARG A 26 0.694 8.298 -6.555 1.00 1.00 H new ATOM 0 HH12 ARG A 26 0.356 8.851 -8.199 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -3.059 8.027 -8.088 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -1.742 8.699 -9.054 1.00 1.00 H new ATOM 400 N CYS A 27 1.917 3.821 -3.630 1.00 1.00 N ATOM 401 CA CYS A 27 3.180 4.079 -2.974 1.00 1.00 C ATOM 402 C CYS A 27 3.445 5.565 -3.152 1.00 1.00 C ATOM 403 O CYS A 27 3.614 6.036 -4.283 1.00 1.00 O ATOM 404 CB CYS A 27 4.267 3.201 -3.591 1.00 1.00 C ATOM 405 SG CYS A 27 4.088 1.502 -3.010 1.00 1.00 S ATOM 0 H CYS A 27 2.022 3.664 -4.632 1.00 1.00 H new ATOM 0 HA CYS A 27 3.166 3.834 -1.912 1.00 1.00 H new ATOM 0 HB2 CYS A 27 4.198 3.232 -4.678 1.00 1.00 H new ATOM 0 HB3 CYS A 27 5.252 3.584 -3.323 1.00 1.00 H new ATOM 410 N ILE A 28 3.396 6.311 -2.054 1.00 1.00 N ATOM 411 CA ILE A 28 3.516 7.759 -2.010 1.00 1.00 C ATOM 412 C ILE A 28 4.445 8.078 -0.842 1.00 1.00 C ATOM 413 O ILE A 28 4.231 7.606 0.281 1.00 1.00 O ATOM 414 CB ILE A 28 2.114 8.411 -1.944 1.00 1.00 C ATOM 415 CG1 ILE A 28 2.158 9.934 -1.715 1.00 1.00 C ATOM 416 CG2 ILE A 28 1.178 7.779 -0.900 1.00 1.00 C ATOM 417 CD1 ILE A 28 2.853 10.712 -2.836 1.00 1.00 C ATOM 0 H ILE A 28 3.265 5.901 -1.129 1.00 1.00 H new ATOM 0 HA ILE A 28 3.957 8.183 -2.912 1.00 1.00 H new ATOM 0 HB ILE A 28 1.703 8.214 -2.934 1.00 1.00 H new ATOM 0 HG12 ILE A 28 1.139 10.305 -1.607 1.00 1.00 H new ATOM 0 HG13 ILE A 28 2.671 10.135 -0.775 1.00 1.00 H new ATOM 0 HG21 ILE A 28 0.216 8.292 -0.916 1.00 1.00 H new ATOM 0 HG22 ILE A 28 1.031 6.725 -1.134 1.00 1.00 H new ATOM 0 HG23 ILE A 28 1.622 7.872 0.091 1.00 1.00 H new ATOM 0 HD11 ILE A 28 2.843 11.776 -2.601 1.00 1.00 H new ATOM 0 HD12 ILE A 28 3.884 10.371 -2.930 1.00 1.00 H new ATOM 0 HD13 ILE A 28 2.328 10.543 -3.776 1.00 1.00 H new ATOM 429 N ASN A 29 5.491 8.859 -1.112 1.00 1.00 N ATOM 430 CA ASN A 29 6.584 9.163 -0.192 1.00 1.00 C ATOM 431 C ASN A 29 7.004 7.900 0.558 1.00 1.00 C ATOM 432 O ASN A 29 6.855 7.809 1.779 1.00 1.00 O ATOM 433 CB ASN A 29 6.242 10.314 0.760 1.00 1.00 C ATOM 434 CG ASN A 29 7.471 10.633 1.597 1.00 1.00 C ATOM 435 OD1 ASN A 29 8.545 10.850 1.044 1.00 1.00 O ATOM 436 ND2 ASN A 29 7.385 10.657 2.911 1.00 1.00 N ATOM 0 H ASN A 29 5.603 9.316 -2.017 1.00 1.00 H new ATOM 0 HA ASN A 29 7.434 9.509 -0.780 1.00 1.00 H new ATOM 0 HB2 ASN A 29 5.931 11.193 0.195 1.00 1.00 H new ATOM 0 HB3 ASN A 29 5.407 10.037 1.404 1.00 1.00 H new ATOM 0 HD21 ASN A 29 8.213 10.856 3.473 1.00 1.00 H new ATOM 0 HD22 ASN A 29 6.491 10.476 3.367 1.00 1.00 H new ATOM 443 N LYS A 30 7.430 6.878 -0.199 1.00 1.00 N ATOM 444 CA LYS A 30 7.784 5.539 0.283 1.00 1.00 C ATOM 445 C LYS A 30 6.669 4.789 1.018 1.00 1.00 C ATOM 446 O LYS A 30 6.797 3.573 1.176 1.00 1.00 O ATOM 447 CB LYS A 30 9.042 5.650 1.175 1.00 1.00 C ATOM 448 CG LYS A 30 10.315 5.098 0.534 1.00 1.00 C ATOM 449 CD LYS A 30 10.446 3.586 0.737 1.00 1.00 C ATOM 450 CE LYS A 30 11.646 3.012 -0.022 1.00 1.00 C ATOM 451 NZ LYS A 30 12.939 3.553 0.452 1.00 1.00 N ATOM 0 H LYS A 30 7.541 6.969 -1.209 1.00 1.00 H new ATOM 0 HA LYS A 30 7.974 4.935 -0.605 1.00 1.00 H new ATOM 0 HB2 LYS A 30 9.202 6.698 1.430 1.00 1.00 H new ATOM 0 HB3 LYS A 30 8.859 5.119 2.109 1.00 1.00 H new ATOM 0 HG2 LYS A 30 10.311 5.322 -0.533 1.00 1.00 H new ATOM 0 HG3 LYS A 30 11.184 5.599 0.962 1.00 1.00 H new ATOM 0 HD2 LYS A 30 10.551 3.370 1.800 1.00 1.00 H new ATOM 0 HD3 LYS A 30 9.534 3.094 0.400 1.00 1.00 H new ATOM 0 HE2 LYS A 30 11.651 1.927 0.084 1.00 1.00 H new ATOM 0 HE3 LYS A 30 11.535 3.228 -1.085 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 13.718 3.080 -0.050 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 12.977 4.575 0.265 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 13.032 3.384 1.474 1.00 1.00 H new ATOM 465 N SER A 31 5.567 5.433 1.396 1.00 1.00 N ATOM 466 CA SER A 31 4.541 4.853 2.239 1.00 1.00 C ATOM 467 C SER A 31 3.369 4.353 1.401 1.00 1.00 C ATOM 468 O SER A 31 3.119 4.837 0.295 1.00 1.00 O ATOM 469 CB SER A 31 4.087 5.922 3.239 1.00 1.00 C ATOM 470 OG SER A 31 5.183 6.666 3.767 1.00 1.00 O ATOM 0 H SER A 31 5.364 6.392 1.115 1.00 1.00 H new ATOM 0 HA SER A 31 4.940 3.992 2.775 1.00 1.00 H new ATOM 0 HB2 SER A 31 3.390 6.603 2.749 1.00 1.00 H new ATOM 0 HB3 SER A 31 3.546 5.446 4.057 1.00 1.00 H new ATOM 0 HG SER A 31 5.623 7.159 3.043 1.00 1.00 H new ATOM 476 N CYS A 32 2.644 3.385 1.950 1.00 1.00 N ATOM 477 CA CYS A 32 1.487 2.784 1.314 1.00 1.00 C ATOM 478 C CYS A 32 0.234 3.553 1.724 1.00 1.00 C ATOM 479 O CYS A 32 -0.091 3.616 2.915 1.00 1.00 O ATOM 480 CB CYS A 32 1.424 1.308 1.720 1.00 1.00 C ATOM 481 SG CYS A 32 2.948 0.439 1.269 1.00 1.00 S ATOM 0 H CYS A 32 2.852 2.991 2.868 1.00 1.00 H new ATOM 0 HA CYS A 32 1.559 2.835 0.228 1.00 1.00 H new ATOM 0 HB2 CYS A 32 1.263 1.230 2.795 1.00 1.00 H new ATOM 0 HB3 CYS A 32 0.573 0.831 1.235 1.00 1.00 H new ATOM 486 N LYS A 33 -0.455 4.168 0.762 1.00 1.00 N ATOM 487 CA LYS A 33 -1.753 4.802 0.988 1.00 1.00 C ATOM 488 C LYS A 33 -2.707 4.091 0.057 1.00 1.00 C ATOM 489 O LYS A 33 -2.418 3.984 -1.131 1.00 1.00 O ATOM 490 CB LYS A 33 -1.732 6.322 0.729 1.00 1.00 C ATOM 491 CG LYS A 33 -0.911 7.160 1.728 1.00 1.00 C ATOM 492 CD LYS A 33 -1.615 7.495 3.052 1.00 1.00 C ATOM 493 CE LYS A 33 -1.793 6.272 3.954 1.00 1.00 C ATOM 494 NZ LYS A 33 -2.366 6.614 5.266 1.00 1.00 N ATOM 0 H LYS A 33 -0.126 4.240 -0.201 1.00 1.00 H new ATOM 0 HA LYS A 33 -2.053 4.711 2.032 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -1.338 6.496 -0.272 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -2.759 6.687 0.735 1.00 1.00 H new ATOM 0 HG2 LYS A 33 0.011 6.623 1.953 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -0.626 8.093 1.243 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -1.038 8.252 3.584 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -2.592 7.929 2.839 1.00 1.00 H new ATOM 0 HE2 LYS A 33 -2.440 5.549 3.456 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -0.827 5.788 4.099 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 -2.466 5.751 5.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -1.738 7.282 5.756 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -3.300 7.051 5.133 1.00 1.00 H new ATOM 508 N CYS A 34 -3.789 3.538 0.584 1.00 1.00 N ATOM 509 CA CYS A 34 -4.704 2.712 -0.182 1.00 1.00 C ATOM 510 C CYS A 34 -6.115 3.234 0.012 1.00 1.00 C ATOM 511 O CYS A 34 -6.392 3.865 1.035 1.00 1.00 O ATOM 512 CB CYS A 34 -4.572 1.244 0.239 1.00 1.00 C ATOM 513 SG CYS A 34 -2.865 0.666 0.489 1.00 1.00 S ATOM 0 H CYS A 34 -4.057 3.652 1.562 1.00 1.00 H new ATOM 0 HA CYS A 34 -4.460 2.763 -1.243 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -5.129 1.096 1.164 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -5.043 0.620 -0.520 1.00 1.00 H new ATOM 518 N TYR A 35 -6.990 2.982 -0.959 1.00 1.00 N ATOM 519 CA TYR A 35 -8.328 3.554 -0.961 1.00 1.00 C ATOM 520 C TYR A 35 -9.359 2.450 -1.186 1.00 1.00 C ATOM 521 O TYR A 35 -9.592 1.650 -0.276 1.00 1.00 O ATOM 522 CB TYR A 35 -8.392 4.719 -1.966 1.00 1.00 C ATOM 523 CG TYR A 35 -7.398 5.835 -1.698 1.00 1.00 C ATOM 524 CD1 TYR A 35 -6.089 5.756 -2.218 1.00 1.00 C ATOM 525 CD2 TYR A 35 -7.769 6.936 -0.905 1.00 1.00 C ATOM 526 CE1 TYR A 35 -5.146 6.755 -1.923 1.00 1.00 C ATOM 527 CE2 TYR A 35 -6.836 7.948 -0.625 1.00 1.00 C ATOM 528 CZ TYR A 35 -5.517 7.858 -1.123 1.00 1.00 C ATOM 529 OH TYR A 35 -4.592 8.806 -0.811 1.00 1.00 O ATOM 0 H TYR A 35 -6.791 2.381 -1.758 1.00 1.00 H new ATOM 0 HA TYR A 35 -8.574 3.990 0.007 1.00 1.00 H new ATOM 0 HB2 TYR A 35 -8.219 4.328 -2.968 1.00 1.00 H new ATOM 0 HB3 TYR A 35 -9.399 5.136 -1.956 1.00 1.00 H new ATOM 0 HD1 TYR A 35 -5.810 4.923 -2.846 1.00 1.00 H new ATOM 0 HD2 TYR A 35 -8.772 7.003 -0.511 1.00 1.00 H new ATOM 0 HE1 TYR A 35 -4.140 6.679 -2.307 1.00 1.00 H new ATOM 0 HE2 TYR A 35 -7.128 8.798 -0.027 1.00 1.00 H new ATOM 0 HH TYR A 35 -5.007 9.498 -0.255 1.00 1.00 H new ATOM 539 N GLY A 36 -9.948 2.382 -2.385 1.00 1.00 N ATOM 540 CA GLY A 36 -11.048 1.502 -2.709 1.00 1.00 C ATOM 541 C GLY A 36 -12.259 2.054 -1.976 1.00 1.00 C ATOM 542 O GLY A 36 -12.918 2.976 -2.459 1.00 1.00 O ATOM 0 H GLY A 36 -9.655 2.960 -3.172 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -11.222 1.476 -3.785 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -10.835 0.480 -2.395 1.00 1.00 H new ATOM 546 N CYS A 37 -12.510 1.523 -0.785 1.00 1.00 N ATOM 547 CA CYS A 37 -13.517 2.000 0.134 1.00 1.00 C ATOM 548 C CYS A 37 -13.015 3.256 0.856 1.00 1.00 C ATOM 549 O CYS A 37 -11.906 3.748 0.622 1.00 1.00 O ATOM 550 CB CYS A 37 -13.826 0.877 1.129 1.00 1.00 C ATOM 551 SG CYS A 37 -12.402 0.291 2.086 1.00 1.00 S ATOM 0 H CYS A 37 -11.995 0.719 -0.427 1.00 1.00 H new ATOM 0 HA CYS A 37 -14.427 2.270 -0.402 1.00 1.00 H new ATOM 0 HB2 CYS A 37 -14.592 1.226 1.822 1.00 1.00 H new ATOM 0 HB3 CYS A 37 -14.250 0.034 0.583 1.00 1.00 H new ATOM 556 N THR A 38 -13.858 3.781 1.738 1.00 1.00 N ATOM 557 CA THR A 38 -13.576 4.870 2.652 1.00 1.00 C ATOM 558 C THR A 38 -14.058 4.366 3.999 1.00 1.00 C ATOM 559 O THR A 38 -13.231 4.320 4.930 1.00 1.00 O ATOM 560 CB THR A 38 -14.242 6.165 2.160 1.00 1.00 C ATOM 561 OG1 THR A 38 -13.719 6.501 0.884 1.00 1.00 O ATOM 562 CG2 THR A 38 -13.988 7.339 3.107 1.00 1.00 C ATOM 563 OXT THR A 38 -15.209 3.883 4.089 1.00 1.00 O ATOM 0 H THR A 38 -14.812 3.434 1.836 1.00 1.00 H new ATOM 0 HA THR A 38 -12.522 5.139 2.722 1.00 1.00 H new ATOM 0 HB THR A 38 -15.316 5.985 2.115 1.00 1.00 H new ATOM 0 HG1 THR A 38 -14.141 7.325 0.564 1.00 1.00 H new ATOM 0 HG21 THR A 38 -14.477 8.232 2.719 1.00 1.00 H new ATOM 0 HG22 THR A 38 -14.390 7.105 4.093 1.00 1.00 H new ATOM 0 HG23 THR A 38 -12.916 7.518 3.185 1.00 1.00 H new TER 571 THR A 38