USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 41 TYR OH : rot 180:sc=-0.000139 USER MOD Set 2.1: A 7 ASN : amide:sc= -5.4! K(o=-8.5!,f=-2.7) USER MOD Set 2.2: A 31 ASN : amide:sc= -3.1! C(o=-8.5!,f=-5.7!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -74:sc= 0.734 USER MOD Single : A 23 LYS NZ :NH3+ -116:sc= 0.00781 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -130:sc= 0.52 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.166 X(o=-0.17,f=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.277 USER MOD Single : A 37 LYS NZ :NH3+ -164:sc= -0.0754 (180deg=-0.403) USER MOD Single : A 40 LYS NZ :NH3+ 158:sc= -0.163 (180deg=-0.617) USER MOD Single : A 43 SER OG : rot -72:sc= 0.541 USER MOD Single : A 47 THR OG1 : rot 118:sc= 0.929 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -5.091 9.798 -0.956 1.00 0.00 N ATOM 53 CA CYS A 4 -4.018 10.839 -0.900 1.00 0.00 C ATOM 54 C CYS A 4 -3.611 11.361 -2.294 1.00 0.00 C ATOM 55 O CYS A 4 -4.301 11.151 -3.274 1.00 0.00 O ATOM 56 CB CYS A 4 -2.803 10.220 -0.161 1.00 0.00 C ATOM 57 SG CYS A 4 -2.693 10.453 1.631 1.00 0.00 S ATOM 0 HA CYS A 4 -4.398 11.710 -0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.801 9.148 -0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.896 10.628 -0.608 1.00 0.00 H new ATOM 62 N THR A 5 -2.487 12.034 -2.319 1.00 0.00 N ATOM 63 CA THR A 5 -1.904 12.632 -3.552 1.00 0.00 C ATOM 64 C THR A 5 -1.309 11.602 -4.544 1.00 0.00 C ATOM 65 O THR A 5 -0.324 11.882 -5.201 1.00 0.00 O ATOM 66 CB THR A 5 -0.844 13.638 -3.050 1.00 0.00 C ATOM 67 OG1 THR A 5 -1.522 14.443 -2.093 1.00 0.00 O ATOM 68 CG2 THR A 5 -0.450 14.644 -4.108 1.00 0.00 C ATOM 0 H THR A 5 -1.923 12.199 -1.485 1.00 0.00 H new ATOM 0 HA THR A 5 -2.686 13.111 -4.142 1.00 0.00 H new ATOM 0 HB THR A 5 0.027 13.078 -2.710 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.903 15.109 -1.728 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.297 15.326 -3.701 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.034 14.122 -4.970 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.329 15.210 -4.417 1.00 0.00 H new ATOM 76 N LEU A 6 -1.907 10.436 -4.636 1.00 0.00 N ATOM 77 CA LEU A 6 -1.411 9.366 -5.571 1.00 0.00 C ATOM 78 C LEU A 6 0.093 9.089 -5.381 1.00 0.00 C ATOM 79 O LEU A 6 0.776 8.662 -6.293 1.00 0.00 O ATOM 80 CB LEU A 6 -1.697 9.817 -7.035 1.00 0.00 C ATOM 81 CG LEU A 6 -3.206 10.163 -7.236 1.00 0.00 C ATOM 82 CD1 LEU A 6 -3.416 10.650 -8.684 1.00 0.00 C ATOM 83 CD2 LEU A 6 -4.100 8.922 -6.992 1.00 0.00 C ATOM 0 H LEU A 6 -2.731 10.174 -4.095 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.935 8.436 -5.350 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.087 10.687 -7.276 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.408 9.024 -7.725 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.483 10.938 -6.521 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.467 10.895 -8.837 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.807 11.537 -8.862 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.122 9.863 -9.379 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.146 9.192 -7.139 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.827 8.133 -7.693 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.957 8.566 -5.972 1.00 0.00 H new ATOM 95 N ASN A 7 0.551 9.350 -4.182 1.00 0.00 N ATOM 96 CA ASN A 7 1.972 9.153 -3.803 1.00 0.00 C ATOM 97 C ASN A 7 2.476 7.720 -4.024 1.00 0.00 C ATOM 98 O ASN A 7 1.734 6.825 -4.381 1.00 0.00 O ATOM 99 CB ASN A 7 2.154 9.521 -2.316 1.00 0.00 C ATOM 100 CG ASN A 7 1.522 10.884 -2.025 1.00 0.00 C ATOM 101 OD1 ASN A 7 2.143 11.920 -2.152 1.00 0.00 O ATOM 102 ND2 ASN A 7 0.278 10.913 -1.631 1.00 0.00 N ATOM 0 H ASN A 7 -0.032 9.706 -3.425 1.00 0.00 H new ATOM 0 HA ASN A 7 2.561 9.800 -4.453 1.00 0.00 H new ATOM 0 HB2 ASN A 7 1.695 8.758 -1.687 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.215 9.544 -2.067 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.173 11.806 -1.430 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.244 10.043 -1.524 1.00 0.00 H new ATOM 109 N CYS A 8 3.753 7.577 -3.789 1.00 0.00 N ATOM 110 CA CYS A 8 4.452 6.262 -3.938 1.00 0.00 C ATOM 111 C CYS A 8 4.825 5.960 -2.471 1.00 0.00 C ATOM 112 O CYS A 8 5.026 6.861 -1.679 1.00 0.00 O ATOM 113 CB CYS A 8 5.728 6.422 -4.717 1.00 0.00 C ATOM 114 SG CYS A 8 5.789 6.296 -6.525 1.00 0.00 S ATOM 0 H CYS A 8 4.361 8.340 -3.491 1.00 0.00 H new ATOM 0 HA CYS A 8 3.855 5.506 -4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.130 7.402 -4.459 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.425 5.679 -4.329 1.00 0.00 H new ATOM 119 N ASP A 9 4.906 4.702 -2.164 1.00 0.00 N ATOM 120 CA ASP A 9 5.258 4.252 -0.785 1.00 0.00 C ATOM 121 C ASP A 9 6.387 3.195 -0.741 1.00 0.00 C ATOM 122 O ASP A 9 6.240 2.126 -1.307 1.00 0.00 O ATOM 123 CB ASP A 9 3.988 3.728 -0.206 1.00 0.00 C ATOM 124 CG ASP A 9 4.192 3.286 1.243 1.00 0.00 C ATOM 125 OD1 ASP A 9 4.564 2.135 1.370 1.00 0.00 O ATOM 126 OD2 ASP A 9 3.974 4.104 2.121 1.00 0.00 O ATOM 0 H ASP A 9 4.740 3.943 -2.825 1.00 0.00 H new ATOM 0 HA ASP A 9 5.664 5.084 -0.210 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.218 4.498 -0.251 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.632 2.887 -0.801 1.00 0.00 H new ATOM 131 N PRO A 10 7.473 3.509 -0.062 1.00 0.00 N ATOM 132 CA PRO A 10 8.760 2.769 -0.199 1.00 0.00 C ATOM 133 C PRO A 10 8.635 1.303 0.212 1.00 0.00 C ATOM 134 O PRO A 10 9.269 0.444 -0.368 1.00 0.00 O ATOM 135 CB PRO A 10 9.770 3.520 0.669 1.00 0.00 C ATOM 136 CG PRO A 10 8.957 4.452 1.577 1.00 0.00 C ATOM 137 CD PRO A 10 7.574 4.621 0.935 1.00 0.00 C ATOM 0 HA PRO A 10 9.079 2.738 -1.241 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.366 2.825 1.261 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.465 4.089 0.051 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.867 4.031 2.578 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.453 5.417 1.680 1.00 0.00 H new ATOM 0 HD2 PRO A 10 6.782 4.556 1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.479 5.594 0.453 1.00 0.00 H new ATOM 145 N ARG A 11 7.814 1.071 1.204 1.00 0.00 N ATOM 146 CA ARG A 11 7.619 -0.328 1.686 1.00 0.00 C ATOM 147 C ARG A 11 6.547 -1.061 0.873 1.00 0.00 C ATOM 148 O ARG A 11 6.486 -2.271 0.942 1.00 0.00 O ATOM 149 CB ARG A 11 7.215 -0.350 3.207 1.00 0.00 C ATOM 150 CG ARG A 11 5.847 0.309 3.546 1.00 0.00 C ATOM 151 CD ARG A 11 5.987 1.816 3.854 1.00 0.00 C ATOM 152 NE ARG A 11 6.811 1.973 5.091 1.00 0.00 N ATOM 153 CZ ARG A 11 7.375 3.115 5.397 1.00 0.00 C ATOM 154 NH1 ARG A 11 7.233 4.160 4.623 1.00 0.00 N ATOM 155 NH2 ARG A 11 8.080 3.176 6.493 1.00 0.00 N ATOM 0 H ARG A 11 7.275 1.783 1.697 1.00 0.00 H new ATOM 0 HA ARG A 11 8.572 -0.841 1.556 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.193 -1.386 3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.993 0.155 3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.162 0.173 2.709 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.405 -0.196 4.405 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.458 2.331 3.017 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.005 2.267 3.994 1.00 0.00 H new ATOM 0 HE ARG A 11 6.937 1.173 5.711 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.678 4.091 3.770 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.677 5.044 4.873 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.179 2.349 7.083 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.532 4.050 6.760 1.00 0.00 H new ATOM 169 N ILE A 12 5.738 -0.343 0.125 1.00 0.00 N ATOM 170 CA ILE A 12 4.681 -1.035 -0.681 1.00 0.00 C ATOM 171 C ILE A 12 5.223 -1.447 -2.047 1.00 0.00 C ATOM 172 O ILE A 12 5.961 -0.718 -2.684 1.00 0.00 O ATOM 173 CB ILE A 12 3.454 -0.096 -0.865 1.00 0.00 C ATOM 174 CG1 ILE A 12 2.667 -0.129 0.466 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.525 -0.595 -2.021 1.00 0.00 C ATOM 176 CD1 ILE A 12 1.529 0.878 0.455 1.00 0.00 C ATOM 0 H ILE A 12 5.763 0.673 0.039 1.00 0.00 H new ATOM 0 HA ILE A 12 4.374 -1.933 -0.144 1.00 0.00 H new ATOM 0 HB ILE A 12 3.789 0.909 -1.121 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.269 -1.130 0.632 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.340 0.088 1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.677 0.082 -2.124 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.087 -0.618 -2.955 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.163 -1.597 -1.790 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.994 0.832 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.932 1.881 0.314 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.844 0.644 -0.360 1.00 0.00 H new ATOM 188 N ALA A 13 4.816 -2.626 -2.432 1.00 0.00 N ATOM 189 CA ALA A 13 5.229 -3.204 -3.740 1.00 0.00 C ATOM 190 C ALA A 13 4.066 -2.957 -4.683 1.00 0.00 C ATOM 191 O ALA A 13 4.226 -2.307 -5.697 1.00 0.00 O ATOM 192 CB ALA A 13 5.480 -4.703 -3.597 1.00 0.00 C ATOM 0 H ALA A 13 4.201 -3.225 -1.881 1.00 0.00 H new ATOM 0 HA ALA A 13 6.150 -2.753 -4.108 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.781 -5.115 -4.560 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.271 -4.871 -2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.567 -5.195 -3.262 1.00 0.00 H new ATOM 198 N TYR A 14 2.924 -3.487 -4.313 1.00 0.00 N ATOM 199 CA TYR A 14 1.717 -3.299 -5.178 1.00 0.00 C ATOM 200 C TYR A 14 0.392 -3.645 -4.505 1.00 0.00 C ATOM 201 O TYR A 14 0.349 -4.288 -3.472 1.00 0.00 O ATOM 202 CB TYR A 14 1.880 -4.155 -6.458 1.00 0.00 C ATOM 203 CG TYR A 14 2.194 -5.622 -6.156 1.00 0.00 C ATOM 204 CD1 TYR A 14 1.178 -6.536 -5.991 1.00 0.00 C ATOM 205 CD2 TYR A 14 3.502 -6.048 -6.058 1.00 0.00 C ATOM 206 CE1 TYR A 14 1.467 -7.857 -5.731 1.00 0.00 C ATOM 207 CE2 TYR A 14 3.792 -7.367 -5.798 1.00 0.00 C ATOM 208 CZ TYR A 14 2.775 -8.283 -5.633 1.00 0.00 C ATOM 209 OH TYR A 14 3.057 -9.610 -5.377 1.00 0.00 O ATOM 0 H TYR A 14 2.777 -4.033 -3.464 1.00 0.00 H new ATOM 0 HA TYR A 14 1.666 -2.234 -5.404 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.964 -4.098 -7.046 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.679 -3.736 -7.070 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.149 -6.216 -6.066 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.306 -5.339 -6.187 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.662 -8.566 -5.603 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.821 -7.687 -5.723 1.00 0.00 H new ATOM 0 HH TYR A 14 4.028 -9.737 -5.341 1.00 0.00 H new ATOM 219 N GLY A 15 -0.645 -3.180 -5.158 1.00 0.00 N ATOM 220 CA GLY A 15 -2.047 -3.394 -4.692 1.00 0.00 C ATOM 221 C GLY A 15 -2.780 -4.393 -5.584 1.00 0.00 C ATOM 222 O GLY A 15 -2.444 -4.567 -6.740 1.00 0.00 O ATOM 0 H GLY A 15 -0.572 -2.644 -6.023 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.040 -3.757 -3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.581 -2.444 -4.690 1.00 0.00 H new ATOM 226 N VAL A 16 -3.765 -5.016 -4.992 1.00 0.00 N ATOM 227 CA VAL A 16 -4.602 -6.035 -5.708 1.00 0.00 C ATOM 228 C VAL A 16 -6.086 -5.785 -5.386 1.00 0.00 C ATOM 229 O VAL A 16 -6.510 -5.943 -4.260 1.00 0.00 O ATOM 230 CB VAL A 16 -4.112 -7.429 -5.229 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.094 -8.548 -5.593 1.00 0.00 C ATOM 232 CG2 VAL A 16 -2.768 -7.744 -5.919 1.00 0.00 C ATOM 0 H VAL A 16 -4.033 -4.860 -4.020 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.503 -5.974 -6.792 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.019 -7.389 -4.144 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.706 -9.502 -5.237 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.059 -8.351 -5.126 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.216 -8.587 -6.675 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.411 -8.721 -5.592 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.907 -7.752 -7.000 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.035 -6.982 -5.653 1.00 0.00 H new ATOM 242 N CYS A 17 -6.839 -5.404 -6.387 1.00 0.00 N ATOM 243 CA CYS A 17 -8.296 -5.129 -6.180 1.00 0.00 C ATOM 244 C CYS A 17 -9.193 -6.295 -6.656 1.00 0.00 C ATOM 245 O CYS A 17 -9.040 -6.738 -7.776 1.00 0.00 O ATOM 246 CB CYS A 17 -8.644 -3.856 -6.936 1.00 0.00 C ATOM 247 SG CYS A 17 -7.743 -2.358 -6.465 1.00 0.00 S ATOM 0 H CYS A 17 -6.507 -5.271 -7.342 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.482 -5.015 -5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.476 -4.034 -7.998 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.710 -3.666 -6.810 1.00 0.00 H new ATOM 252 N PRO A 18 -10.097 -6.763 -5.815 1.00 0.00 N ATOM 253 CA PRO A 18 -11.058 -7.858 -6.165 1.00 0.00 C ATOM 254 C PRO A 18 -11.743 -7.642 -7.530 1.00 0.00 C ATOM 255 O PRO A 18 -12.137 -6.538 -7.854 1.00 0.00 O ATOM 256 CB PRO A 18 -12.061 -7.897 -5.009 1.00 0.00 C ATOM 257 CG PRO A 18 -11.439 -7.116 -3.845 1.00 0.00 C ATOM 258 CD PRO A 18 -10.288 -6.276 -4.412 1.00 0.00 C ATOM 0 HA PRO A 18 -10.542 -8.811 -6.282 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.010 -7.452 -5.308 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.270 -8.926 -4.715 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.184 -6.475 -3.372 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.073 -7.799 -3.078 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.531 -5.213 -4.394 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.380 -6.405 -3.824 1.00 0.00 H new ATOM 266 N ARG A 19 -11.858 -8.719 -8.274 1.00 0.00 N ATOM 267 CA ARG A 19 -12.496 -8.697 -9.636 1.00 0.00 C ATOM 268 C ARG A 19 -11.934 -7.582 -10.540 1.00 0.00 C ATOM 269 O ARG A 19 -12.620 -7.028 -11.378 1.00 0.00 O ATOM 270 CB ARG A 19 -14.058 -8.521 -9.514 1.00 0.00 C ATOM 271 CG ARG A 19 -14.757 -9.464 -8.487 1.00 0.00 C ATOM 272 CD ARG A 19 -14.454 -9.122 -7.016 1.00 0.00 C ATOM 273 NE ARG A 19 -15.381 -9.912 -6.146 1.00 0.00 N ATOM 274 CZ ARG A 19 -16.610 -9.520 -5.908 1.00 0.00 C ATOM 275 NH1 ARG A 19 -17.072 -8.414 -6.431 1.00 0.00 N ATOM 276 NH2 ARG A 19 -17.351 -10.265 -5.137 1.00 0.00 N ATOM 0 H ARG A 19 -11.527 -9.640 -7.986 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.260 -9.655 -10.099 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -14.270 -7.488 -9.237 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -14.503 -8.686 -10.495 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -15.835 -9.421 -8.645 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.447 -10.491 -8.682 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.417 -9.358 -6.778 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -14.586 -8.054 -6.840 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.048 -10.780 -5.726 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -16.475 -7.846 -7.032 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -18.029 -8.120 -6.238 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.971 -11.124 -4.739 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -18.311 -9.989 -4.931 1.00 0.00 H new ATOM 290 N SER A 20 -10.676 -7.304 -10.319 1.00 0.00 N ATOM 291 CA SER A 20 -9.931 -6.255 -11.083 1.00 0.00 C ATOM 292 C SER A 20 -8.467 -6.359 -10.634 1.00 0.00 C ATOM 293 O SER A 20 -7.910 -5.455 -10.040 1.00 0.00 O ATOM 294 CB SER A 20 -10.533 -4.857 -10.750 1.00 0.00 C ATOM 295 OG SER A 20 -10.476 -4.737 -9.334 1.00 0.00 O ATOM 0 H SER A 20 -10.113 -7.779 -9.614 1.00 0.00 H new ATOM 0 HA SER A 20 -10.005 -6.391 -12.162 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.965 -4.062 -11.233 1.00 0.00 H new ATOM 0 HB3 SER A 20 -11.560 -4.778 -11.108 1.00 0.00 H new ATOM 0 HG SER A 20 -11.168 -5.301 -8.930 1.00 0.00 H new ATOM 301 N GLU A 21 -7.888 -7.492 -10.947 1.00 0.00 N ATOM 302 CA GLU A 21 -6.474 -7.763 -10.581 1.00 0.00 C ATOM 303 C GLU A 21 -5.866 -8.900 -11.439 1.00 0.00 C ATOM 304 O GLU A 21 -5.759 -8.773 -12.642 1.00 0.00 O ATOM 305 CB GLU A 21 -6.468 -8.115 -9.060 1.00 0.00 C ATOM 306 CG GLU A 21 -7.552 -9.221 -8.794 1.00 0.00 C ATOM 307 CD GLU A 21 -7.432 -9.764 -7.366 1.00 0.00 C ATOM 308 OE1 GLU A 21 -8.025 -9.149 -6.492 1.00 0.00 O ATOM 309 OE2 GLU A 21 -6.751 -10.769 -7.232 1.00 0.00 O ATOM 0 H GLU A 21 -8.349 -8.250 -11.450 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.850 -6.891 -10.776 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.483 -8.471 -8.759 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.681 -7.226 -8.466 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.548 -8.806 -8.948 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.432 -10.035 -9.509 1.00 0.00 H new ATOM 316 N GLU A 22 -5.499 -9.975 -10.782 1.00 0.00 N ATOM 317 CA GLU A 22 -4.894 -11.183 -11.410 1.00 0.00 C ATOM 318 C GLU A 22 -3.604 -10.866 -12.186 1.00 0.00 C ATOM 319 O GLU A 22 -3.371 -11.327 -13.287 1.00 0.00 O ATOM 320 CB GLU A 22 -6.000 -11.822 -12.319 1.00 0.00 C ATOM 321 CG GLU A 22 -6.215 -13.294 -11.887 1.00 0.00 C ATOM 322 CD GLU A 22 -6.650 -13.340 -10.398 1.00 0.00 C ATOM 323 OE1 GLU A 22 -7.685 -12.763 -10.104 1.00 0.00 O ATOM 324 OE2 GLU A 22 -5.920 -13.950 -9.633 1.00 0.00 O ATOM 0 H GLU A 22 -5.605 -10.061 -9.771 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.578 -11.889 -10.642 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.931 -11.263 -12.229 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.700 -11.776 -13.366 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.976 -13.760 -12.513 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.295 -13.863 -12.026 1.00 0.00 H new ATOM 331 N LYS A 23 -2.803 -10.064 -11.532 1.00 0.00 N ATOM 332 CA LYS A 23 -1.487 -9.602 -12.041 1.00 0.00 C ATOM 333 C LYS A 23 -0.534 -9.979 -10.901 1.00 0.00 C ATOM 334 O LYS A 23 0.130 -10.995 -10.971 1.00 0.00 O ATOM 335 CB LYS A 23 -1.485 -8.058 -12.266 1.00 0.00 C ATOM 336 CG LYS A 23 -1.832 -7.676 -13.726 1.00 0.00 C ATOM 337 CD LYS A 23 -3.315 -7.935 -14.026 1.00 0.00 C ATOM 338 CE LYS A 23 -3.635 -7.521 -15.468 1.00 0.00 C ATOM 339 NZ LYS A 23 -5.075 -7.782 -15.751 1.00 0.00 N ATOM 0 H LYS A 23 -3.030 -9.693 -10.610 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.219 -10.043 -13.001 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.204 -7.594 -11.591 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.504 -7.657 -12.011 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.602 -6.624 -13.895 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.212 -8.252 -14.413 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.545 -8.991 -13.882 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.939 -7.374 -13.330 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.410 -6.464 -15.613 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.009 -8.078 -16.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.157 -8.505 -16.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.543 -8.120 -14.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.531 -6.904 -16.071 1.00 0.00 H new ATOM 353 N LYS A 24 -0.517 -9.136 -9.891 1.00 0.00 N ATOM 354 CA LYS A 24 0.330 -9.306 -8.669 1.00 0.00 C ATOM 355 C LYS A 24 1.690 -9.925 -9.002 1.00 0.00 C ATOM 356 O LYS A 24 2.113 -10.924 -8.453 1.00 0.00 O ATOM 357 CB LYS A 24 -0.490 -10.183 -7.622 1.00 0.00 C ATOM 358 CG LYS A 24 -1.704 -10.917 -8.267 1.00 0.00 C ATOM 359 CD LYS A 24 -2.558 -11.618 -7.196 1.00 0.00 C ATOM 360 CE LYS A 24 -3.795 -12.225 -7.888 1.00 0.00 C ATOM 361 NZ LYS A 24 -4.683 -12.875 -6.885 1.00 0.00 N ATOM 0 H LYS A 24 -1.090 -8.292 -9.869 1.00 0.00 H new ATOM 0 HA LYS A 24 0.553 -8.332 -8.233 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.176 -10.919 -7.171 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.846 -9.540 -6.817 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.317 -10.201 -8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.348 -11.650 -8.990 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.980 -12.397 -6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.863 -10.907 -6.428 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.343 -11.445 -8.417 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.481 -12.956 -8.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.920 -13.836 -7.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.194 -12.924 -5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.556 -12.319 -6.782 1.00 0.00 H new ATOM 375 N ASN A 25 2.323 -9.253 -9.929 1.00 0.00 N ATOM 376 CA ASN A 25 3.665 -9.668 -10.416 1.00 0.00 C ATOM 377 C ASN A 25 4.322 -8.426 -11.045 1.00 0.00 C ATOM 378 O ASN A 25 4.791 -8.439 -12.168 1.00 0.00 O ATOM 379 CB ASN A 25 3.476 -10.813 -11.457 1.00 0.00 C ATOM 380 CG ASN A 25 3.819 -12.155 -10.802 1.00 0.00 C ATOM 381 OD1 ASN A 25 4.967 -12.543 -10.709 1.00 0.00 O ATOM 382 ND2 ASN A 25 2.848 -12.892 -10.335 1.00 0.00 N ATOM 0 H ASN A 25 1.953 -8.414 -10.377 1.00 0.00 H new ATOM 0 HA ASN A 25 4.303 -10.044 -9.616 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.448 -10.824 -11.819 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.117 -10.643 -12.322 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.055 -13.789 -9.895 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.883 -12.571 -10.410 1.00 0.00 H new ATOM 389 N ASP A 26 4.331 -7.371 -10.268 1.00 0.00 N ATOM 390 CA ASP A 26 4.921 -6.077 -10.706 1.00 0.00 C ATOM 391 C ASP A 26 4.971 -5.167 -9.480 1.00 0.00 C ATOM 392 O ASP A 26 3.965 -4.940 -8.837 1.00 0.00 O ATOM 393 CB ASP A 26 4.033 -5.440 -11.809 1.00 0.00 C ATOM 394 CG ASP A 26 4.903 -5.145 -13.041 1.00 0.00 C ATOM 395 OD1 ASP A 26 5.475 -4.068 -13.053 1.00 0.00 O ATOM 396 OD2 ASP A 26 4.946 -6.015 -13.897 1.00 0.00 O ATOM 0 H ASP A 26 3.943 -7.357 -9.325 1.00 0.00 H new ATOM 0 HA ASP A 26 5.919 -6.223 -11.118 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.220 -6.115 -12.075 1.00 0.00 H new ATOM 0 HB3 ASP A 26 3.577 -4.521 -11.441 1.00 0.00 H new ATOM 401 N ARG A 27 6.150 -4.681 -9.202 1.00 0.00 N ATOM 402 CA ARG A 27 6.356 -3.778 -8.037 1.00 0.00 C ATOM 403 C ARG A 27 6.021 -2.357 -8.509 1.00 0.00 C ATOM 404 O ARG A 27 6.859 -1.624 -9.000 1.00 0.00 O ATOM 405 CB ARG A 27 7.839 -3.891 -7.567 1.00 0.00 C ATOM 406 CG ARG A 27 8.173 -2.751 -6.567 1.00 0.00 C ATOM 407 CD ARG A 27 9.586 -2.931 -5.984 1.00 0.00 C ATOM 408 NE ARG A 27 9.816 -1.841 -4.982 1.00 0.00 N ATOM 409 CZ ARG A 27 9.239 -1.847 -3.804 1.00 0.00 C ATOM 410 NH1 ARG A 27 8.438 -2.819 -3.457 1.00 0.00 N ATOM 411 NH2 ARG A 27 9.486 -0.857 -2.992 1.00 0.00 N ATOM 0 H ARG A 27 6.992 -4.876 -9.743 1.00 0.00 H new ATOM 0 HA ARG A 27 5.720 -4.042 -7.192 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.006 -4.859 -7.095 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.506 -3.837 -8.427 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.103 -1.787 -7.071 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.440 -2.743 -5.760 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.682 -3.909 -5.512 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.334 -2.885 -6.776 1.00 0.00 H new ATOM 0 HE ARG A 27 10.440 -1.071 -5.223 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.255 -3.585 -4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.996 -2.812 -2.538 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.113 -0.106 -3.280 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.052 -0.834 -2.069 1.00 0.00 H new ATOM 425 N ILE A 28 4.769 -2.028 -8.344 1.00 0.00 N ATOM 426 CA ILE A 28 4.240 -0.698 -8.727 1.00 0.00 C ATOM 427 C ILE A 28 4.810 0.315 -7.700 1.00 0.00 C ATOM 428 O ILE A 28 5.577 -0.040 -6.823 1.00 0.00 O ATOM 429 CB ILE A 28 2.682 -0.753 -8.680 1.00 0.00 C ATOM 430 CG1 ILE A 28 2.128 -2.106 -9.262 1.00 0.00 C ATOM 431 CG2 ILE A 28 2.105 0.350 -9.579 1.00 0.00 C ATOM 432 CD1 ILE A 28 0.633 -2.290 -8.928 1.00 0.00 C ATOM 0 H ILE A 28 4.070 -2.654 -7.944 1.00 0.00 H new ATOM 0 HA ILE A 28 4.531 -0.401 -9.735 1.00 0.00 H new ATOM 0 HB ILE A 28 2.394 -0.640 -7.635 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.266 -2.123 -10.343 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.699 -2.940 -8.855 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.016 0.313 -9.547 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.445 1.323 -9.225 1.00 0.00 H new ATOM 0 HG23 ILE A 28 2.443 0.198 -10.604 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.281 -3.234 -9.344 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.500 -2.298 -7.846 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.060 -1.468 -9.358 1.00 0.00 H new ATOM 444 N CYS A 29 4.410 1.547 -7.843 1.00 0.00 N ATOM 445 CA CYS A 29 4.863 2.649 -6.940 1.00 0.00 C ATOM 446 C CYS A 29 3.569 3.404 -6.607 1.00 0.00 C ATOM 447 O CYS A 29 3.163 4.316 -7.301 1.00 0.00 O ATOM 448 CB CYS A 29 5.868 3.491 -7.734 1.00 0.00 C ATOM 449 SG CYS A 29 6.952 4.694 -6.924 1.00 0.00 S ATOM 0 H CYS A 29 3.765 1.848 -8.574 1.00 0.00 H new ATOM 0 HA CYS A 29 5.361 2.340 -6.021 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.514 2.793 -8.267 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.298 4.036 -8.487 1.00 0.00 H new ATOM 454 N THR A 30 2.967 2.971 -5.530 1.00 0.00 N ATOM 455 CA THR A 30 1.688 3.567 -5.039 1.00 0.00 C ATOM 456 C THR A 30 1.781 3.797 -3.524 1.00 0.00 C ATOM 457 O THR A 30 2.753 3.410 -2.908 1.00 0.00 O ATOM 458 CB THR A 30 0.554 2.573 -5.434 1.00 0.00 C ATOM 459 OG1 THR A 30 -0.646 3.082 -4.866 1.00 0.00 O ATOM 460 CG2 THR A 30 0.748 1.177 -4.809 1.00 0.00 C ATOM 0 H THR A 30 3.319 2.207 -4.954 1.00 0.00 H new ATOM 0 HA THR A 30 1.480 4.540 -5.483 1.00 0.00 H new ATOM 0 HB THR A 30 0.544 2.480 -6.520 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.392 2.487 -5.090 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.069 0.524 -5.116 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.695 0.756 -5.146 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.755 1.263 -3.722 1.00 0.00 H new ATOM 468 N ASN A 31 0.761 4.419 -2.989 1.00 0.00 N ATOM 469 CA ASN A 31 0.686 4.733 -1.530 1.00 0.00 C ATOM 470 C ASN A 31 -0.578 4.156 -0.888 1.00 0.00 C ATOM 471 O ASN A 31 -1.622 4.135 -1.506 1.00 0.00 O ATOM 472 CB ASN A 31 0.777 6.287 -1.448 1.00 0.00 C ATOM 473 CG ASN A 31 0.213 6.930 -0.174 1.00 0.00 C ATOM 474 OD1 ASN A 31 0.203 6.364 0.902 1.00 0.00 O ATOM 475 ND2 ASN A 31 -0.268 8.141 -0.283 1.00 0.00 N ATOM 0 H ASN A 31 -0.050 4.732 -3.523 1.00 0.00 H new ATOM 0 HA ASN A 31 1.494 4.271 -0.962 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.824 6.575 -1.543 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.252 6.707 -2.306 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.653 8.613 0.536 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.259 8.614 -1.187 1.00 0.00 H new ATOM 482 N CYS A 32 -0.430 3.703 0.337 1.00 0.00 N ATOM 483 CA CYS A 32 -1.585 3.115 1.090 1.00 0.00 C ATOM 484 C CYS A 32 -2.750 4.103 1.150 1.00 0.00 C ATOM 485 O CYS A 32 -3.856 3.781 0.760 1.00 0.00 O ATOM 486 CB CYS A 32 -1.163 2.767 2.531 1.00 0.00 C ATOM 487 SG CYS A 32 -2.548 2.484 3.663 1.00 0.00 S ATOM 0 H CYS A 32 0.451 3.716 0.851 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.899 2.212 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.538 1.874 2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.548 3.577 2.923 1.00 0.00 H new ATOM 492 N CYS A 33 -2.454 5.280 1.644 1.00 0.00 N ATOM 493 CA CYS A 33 -3.504 6.332 1.753 1.00 0.00 C ATOM 494 C CYS A 33 -4.025 6.698 0.360 1.00 0.00 C ATOM 495 O CYS A 33 -5.174 7.058 0.214 1.00 0.00 O ATOM 496 CB CYS A 33 -2.906 7.562 2.436 1.00 0.00 C ATOM 497 SG CYS A 33 -3.925 9.057 2.410 1.00 0.00 S ATOM 0 H CYS A 33 -1.529 5.555 1.976 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.339 5.959 2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.693 7.309 3.475 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.951 7.789 1.961 1.00 0.00 H new ATOM 502 N ALA A 34 -3.166 6.594 -0.623 1.00 0.00 N ATOM 503 CA ALA A 34 -3.571 6.920 -2.026 1.00 0.00 C ATOM 504 C ALA A 34 -4.347 5.746 -2.643 1.00 0.00 C ATOM 505 O ALA A 34 -5.025 5.909 -3.638 1.00 0.00 O ATOM 506 CB ALA A 34 -2.329 7.191 -2.858 1.00 0.00 C ATOM 0 H ALA A 34 -2.197 6.296 -0.514 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.211 7.802 -2.013 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.621 7.429 -3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.782 8.032 -2.432 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.692 6.307 -2.859 1.00 0.00 H new ATOM 512 N GLY A 35 -4.206 4.601 -2.021 1.00 0.00 N ATOM 513 CA GLY A 35 -4.873 3.348 -2.461 1.00 0.00 C ATOM 514 C GLY A 35 -6.405 3.437 -2.531 1.00 0.00 C ATOM 515 O GLY A 35 -6.978 4.509 -2.488 1.00 0.00 O ATOM 0 H GLY A 35 -3.628 4.486 -1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.492 3.074 -3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.598 2.545 -1.777 1.00 0.00 H new ATOM 519 N THR A 36 -7.020 2.283 -2.631 1.00 0.00 N ATOM 520 CA THR A 36 -8.510 2.198 -2.715 1.00 0.00 C ATOM 521 C THR A 36 -9.066 1.329 -1.567 1.00 0.00 C ATOM 522 O THR A 36 -8.327 0.823 -0.748 1.00 0.00 O ATOM 523 CB THR A 36 -8.904 1.566 -4.045 1.00 0.00 C ATOM 524 OG1 THR A 36 -7.943 1.983 -5.005 1.00 0.00 O ATOM 525 CG2 THR A 36 -10.234 2.095 -4.625 1.00 0.00 C ATOM 0 H THR A 36 -6.543 1.382 -2.658 1.00 0.00 H new ATOM 0 HA THR A 36 -8.923 3.204 -2.636 1.00 0.00 H new ATOM 0 HB THR A 36 -8.979 0.494 -3.863 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.162 1.594 -5.877 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.443 1.596 -5.571 1.00 0.00 H new ATOM 0 HG22 THR A 36 -11.043 1.894 -3.923 1.00 0.00 H new ATOM 0 HG23 THR A 36 -10.157 3.169 -4.791 1.00 0.00 H new ATOM 533 N LYS A 37 -10.365 1.181 -1.551 1.00 0.00 N ATOM 534 CA LYS A 37 -11.056 0.367 -0.506 1.00 0.00 C ATOM 535 C LYS A 37 -11.303 -1.020 -1.125 1.00 0.00 C ATOM 536 O LYS A 37 -11.578 -1.125 -2.306 1.00 0.00 O ATOM 537 CB LYS A 37 -12.380 1.102 -0.131 1.00 0.00 C ATOM 538 CG LYS A 37 -13.524 0.116 0.247 1.00 0.00 C ATOM 539 CD LYS A 37 -14.815 0.882 0.638 1.00 0.00 C ATOM 540 CE LYS A 37 -14.608 1.735 1.910 1.00 0.00 C ATOM 541 NZ LYS A 37 -14.175 0.871 3.046 1.00 0.00 N ATOM 0 H LYS A 37 -10.992 1.602 -2.237 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.476 0.245 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.194 1.775 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.699 1.719 -0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.731 -0.546 -0.594 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.206 -0.514 1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.120 1.526 -0.187 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.624 0.171 0.804 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.859 2.504 1.723 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.535 2.248 2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.299 1.386 3.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.750 0.005 3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.173 0.619 2.928 1.00 0.00 H new ATOM 555 N GLY A 38 -11.197 -2.041 -0.310 1.00 0.00 N ATOM 556 CA GLY A 38 -11.413 -3.440 -0.795 1.00 0.00 C ATOM 557 C GLY A 38 -10.105 -4.028 -1.344 1.00 0.00 C ATOM 558 O GLY A 38 -9.839 -5.205 -1.187 1.00 0.00 O ATOM 0 H GLY A 38 -10.968 -1.964 0.681 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.783 -4.061 0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.176 -3.447 -1.573 1.00 0.00 H new ATOM 562 N CYS A 39 -9.329 -3.180 -1.974 1.00 0.00 N ATOM 563 CA CYS A 39 -8.022 -3.600 -2.561 1.00 0.00 C ATOM 564 C CYS A 39 -7.039 -3.925 -1.419 1.00 0.00 C ATOM 565 O CYS A 39 -7.284 -3.568 -0.284 1.00 0.00 O ATOM 566 CB CYS A 39 -7.516 -2.442 -3.421 1.00 0.00 C ATOM 567 SG CYS A 39 -8.594 -1.788 -4.723 1.00 0.00 S ATOM 0 H CYS A 39 -9.553 -2.194 -2.108 1.00 0.00 H new ATOM 0 HA CYS A 39 -8.123 -4.493 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.268 -1.618 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.586 -2.762 -3.891 1.00 0.00 H new ATOM 572 N LYS A 40 -5.959 -4.585 -1.755 1.00 0.00 N ATOM 573 CA LYS A 40 -4.925 -4.965 -0.736 1.00 0.00 C ATOM 574 C LYS A 40 -3.509 -4.673 -1.258 1.00 0.00 C ATOM 575 O LYS A 40 -3.067 -5.234 -2.241 1.00 0.00 O ATOM 576 CB LYS A 40 -5.144 -6.474 -0.404 1.00 0.00 C ATOM 577 CG LYS A 40 -5.056 -7.344 -1.676 1.00 0.00 C ATOM 578 CD LYS A 40 -5.617 -8.765 -1.445 1.00 0.00 C ATOM 579 CE LYS A 40 -7.159 -8.724 -1.324 1.00 0.00 C ATOM 580 NZ LYS A 40 -7.761 -8.131 -2.556 1.00 0.00 N ATOM 0 H LYS A 40 -5.744 -4.882 -2.707 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.029 -4.374 0.174 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.396 -6.803 0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.119 -6.608 0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.608 -6.863 -2.483 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.017 -7.412 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.328 -9.415 -2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.186 -9.190 -0.538 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.545 -9.732 -1.171 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.447 -8.137 -0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.752 -8.436 -2.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.721 -7.093 -2.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.229 -8.451 -3.391 1.00 0.00 H new ATOM 594 N TYR A 41 -2.862 -3.777 -0.550 1.00 0.00 N ATOM 595 CA TYR A 41 -1.485 -3.320 -0.851 1.00 0.00 C ATOM 596 C TYR A 41 -0.451 -3.968 0.077 1.00 0.00 C ATOM 597 O TYR A 41 -0.456 -3.758 1.279 1.00 0.00 O ATOM 598 CB TYR A 41 -1.455 -1.801 -0.693 1.00 0.00 C ATOM 599 CG TYR A 41 -2.379 -1.113 -1.715 1.00 0.00 C ATOM 600 CD1 TYR A 41 -3.750 -1.146 -1.555 1.00 0.00 C ATOM 601 CD2 TYR A 41 -1.853 -0.445 -2.804 1.00 0.00 C ATOM 602 CE1 TYR A 41 -4.577 -0.524 -2.464 1.00 0.00 C ATOM 603 CE2 TYR A 41 -2.685 0.178 -3.714 1.00 0.00 C ATOM 604 CZ TYR A 41 -4.053 0.142 -3.549 1.00 0.00 C ATOM 605 OH TYR A 41 -4.892 0.762 -4.454 1.00 0.00 O ATOM 0 H TYR A 41 -3.267 -3.325 0.270 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.223 -3.614 -1.867 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.763 -1.532 0.317 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.435 -1.440 -0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.178 -1.664 -0.709 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.783 -0.410 -2.945 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.647 -0.559 -2.324 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.261 0.697 -4.561 1.00 0.00 H new ATOM 0 HH TYR A 41 -4.358 1.186 -5.158 1.00 0.00 H new ATOM 615 N PHE A 42 0.402 -4.742 -0.543 1.00 0.00 N ATOM 616 CA PHE A 42 1.488 -5.460 0.173 1.00 0.00 C ATOM 617 C PHE A 42 2.868 -5.113 -0.390 1.00 0.00 C ATOM 618 O PHE A 42 3.011 -4.702 -1.529 1.00 0.00 O ATOM 619 CB PHE A 42 1.303 -6.987 0.058 1.00 0.00 C ATOM 620 CG PHE A 42 0.213 -7.432 -0.922 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.317 -7.187 -2.278 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.892 -8.108 -0.438 1.00 0.00 C ATOM 623 CE1 PHE A 42 -0.673 -7.620 -3.131 1.00 0.00 C ATOM 624 CE2 PHE A 42 -1.876 -8.537 -1.290 1.00 0.00 C ATOM 625 CZ PHE A 42 -1.766 -8.294 -2.638 1.00 0.00 C ATOM 0 H PHE A 42 0.386 -4.908 -1.549 1.00 0.00 H new ATOM 0 HA PHE A 42 1.431 -5.144 1.215 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.250 -7.431 -0.248 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.069 -7.385 1.045 1.00 0.00 H new ATOM 0 HD1 PHE A 42 1.173 -6.657 -2.668 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.980 -8.300 0.621 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.591 -7.430 -4.191 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.735 -9.064 -0.903 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.539 -8.633 -3.312 1.00 0.00 H new ATOM 635 N SER A 43 3.821 -5.312 0.486 1.00 0.00 N ATOM 636 CA SER A 43 5.257 -5.070 0.226 1.00 0.00 C ATOM 637 C SER A 43 5.834 -6.111 -0.737 1.00 0.00 C ATOM 638 O SER A 43 5.148 -6.998 -1.210 1.00 0.00 O ATOM 639 CB SER A 43 5.972 -5.134 1.558 1.00 0.00 C ATOM 640 OG SER A 43 5.321 -4.191 2.396 1.00 0.00 O ATOM 0 H SER A 43 3.637 -5.655 1.429 1.00 0.00 H new ATOM 0 HA SER A 43 5.390 -4.096 -0.244 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.918 -6.136 1.982 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.029 -4.892 1.446 1.00 0.00 H new ATOM 0 HG SER A 43 5.556 -3.283 2.111 1.00 0.00 H new ATOM 646 N ASP A 44 7.107 -5.943 -0.981 1.00 0.00 N ATOM 647 CA ASP A 44 7.864 -6.851 -1.897 1.00 0.00 C ATOM 648 C ASP A 44 8.495 -8.005 -1.115 1.00 0.00 C ATOM 649 O ASP A 44 8.577 -9.116 -1.604 1.00 0.00 O ATOM 650 CB ASP A 44 8.959 -6.031 -2.604 1.00 0.00 C ATOM 651 CG ASP A 44 8.985 -6.395 -4.097 1.00 0.00 C ATOM 652 OD1 ASP A 44 8.195 -5.799 -4.809 1.00 0.00 O ATOM 653 OD2 ASP A 44 9.791 -7.246 -4.439 1.00 0.00 O ATOM 0 H ASP A 44 7.669 -5.195 -0.574 1.00 0.00 H new ATOM 0 HA ASP A 44 7.181 -7.277 -2.632 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.767 -4.965 -2.481 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.930 -6.234 -2.152 1.00 0.00 H new ATOM 658 N ASP A 45 8.920 -7.692 0.083 1.00 0.00 N ATOM 659 CA ASP A 45 9.563 -8.709 0.972 1.00 0.00 C ATOM 660 C ASP A 45 8.542 -9.715 1.541 1.00 0.00 C ATOM 661 O ASP A 45 8.902 -10.571 2.325 1.00 0.00 O ATOM 662 CB ASP A 45 10.271 -7.964 2.121 1.00 0.00 C ATOM 663 CG ASP A 45 9.233 -7.204 2.968 1.00 0.00 C ATOM 664 OD1 ASP A 45 8.880 -6.110 2.558 1.00 0.00 O ATOM 665 OD2 ASP A 45 8.850 -7.767 3.979 1.00 0.00 O ATOM 0 H ASP A 45 8.848 -6.759 0.490 1.00 0.00 H new ATOM 0 HA ASP A 45 10.277 -9.286 0.385 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.815 -8.673 2.746 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.005 -7.267 1.717 1.00 0.00 H new ATOM 670 N GLY A 46 7.302 -9.583 1.133 1.00 0.00 N ATOM 671 CA GLY A 46 6.235 -10.490 1.610 1.00 0.00 C ATOM 672 C GLY A 46 5.753 -10.057 2.993 1.00 0.00 C ATOM 673 O GLY A 46 5.897 -10.776 3.962 1.00 0.00 O ATOM 0 H GLY A 46 6.989 -8.868 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.401 -10.483 0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.609 -11.513 1.651 1.00 0.00 H new ATOM 677 N THR A 47 5.191 -8.875 3.017 1.00 0.00 N ATOM 678 CA THR A 47 4.653 -8.267 4.253 1.00 0.00 C ATOM 679 C THR A 47 3.551 -7.277 3.861 1.00 0.00 C ATOM 680 O THR A 47 3.814 -6.237 3.290 1.00 0.00 O ATOM 681 CB THR A 47 5.795 -7.548 4.984 1.00 0.00 C ATOM 682 OG1 THR A 47 6.653 -8.587 5.436 1.00 0.00 O ATOM 683 CG2 THR A 47 5.322 -6.851 6.274 1.00 0.00 C ATOM 0 H THR A 47 5.083 -8.289 2.189 1.00 0.00 H new ATOM 0 HA THR A 47 4.234 -9.024 4.916 1.00 0.00 H new ATOM 0 HB THR A 47 6.237 -6.811 4.314 1.00 0.00 H new ATOM 0 HG1 THR A 47 7.535 -8.487 5.021 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.168 -6.358 6.752 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.561 -6.110 6.029 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.902 -7.591 6.954 1.00 0.00 H new ATOM 691 N PHE A 48 2.339 -7.640 4.189 1.00 0.00 N ATOM 692 CA PHE A 48 1.165 -6.777 3.870 1.00 0.00 C ATOM 693 C PHE A 48 1.251 -5.405 4.548 1.00 0.00 C ATOM 694 O PHE A 48 1.647 -5.315 5.694 1.00 0.00 O ATOM 695 CB PHE A 48 -0.101 -7.528 4.317 1.00 0.00 C ATOM 696 CG PHE A 48 -1.352 -6.692 4.010 1.00 0.00 C ATOM 697 CD1 PHE A 48 -1.642 -6.313 2.712 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.203 -6.312 5.030 1.00 0.00 C ATOM 699 CE1 PHE A 48 -2.763 -5.566 2.441 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.326 -5.564 4.758 1.00 0.00 C ATOM 701 CZ PHE A 48 -3.602 -5.193 3.463 1.00 0.00 C ATOM 0 H PHE A 48 2.110 -8.510 4.671 1.00 0.00 H new ATOM 0 HA PHE A 48 1.142 -6.583 2.798 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.162 -8.488 3.805 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.049 -7.739 5.385 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -0.984 -6.606 1.907 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.986 -6.604 6.047 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.984 -5.272 1.426 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.988 -5.270 5.559 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.482 -4.606 3.248 1.00 0.00 H new ATOM 711 N VAL A 49 0.875 -4.385 3.810 1.00 0.00 N ATOM 712 CA VAL A 49 0.917 -2.999 4.370 1.00 0.00 C ATOM 713 C VAL A 49 -0.505 -2.537 4.726 1.00 0.00 C ATOM 714 O VAL A 49 -0.758 -2.305 5.893 1.00 0.00 O ATOM 715 CB VAL A 49 1.567 -2.052 3.318 1.00 0.00 C ATOM 716 CG1 VAL A 49 1.765 -0.646 3.939 1.00 0.00 C ATOM 717 CG2 VAL A 49 2.948 -2.622 2.923 1.00 0.00 C ATOM 0 H VAL A 49 0.543 -4.454 2.848 1.00 0.00 H new ATOM 0 HA VAL A 49 1.514 -2.979 5.282 1.00 0.00 H new ATOM 0 HB VAL A 49 0.922 -1.978 2.442 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.220 0.016 3.202 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.799 -0.243 4.242 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.416 -0.721 4.810 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.414 -1.968 2.186 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.583 -2.683 3.807 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.822 -3.617 2.497 1.00 0.00 H new ATOM 727 N CYS A 50 -1.399 -2.408 3.768 1.00 0.00 N ATOM 728 CA CYS A 50 -2.785 -1.957 4.142 1.00 0.00 C ATOM 729 C CYS A 50 -3.744 -2.215 2.985 1.00 0.00 C ATOM 730 O CYS A 50 -3.303 -2.523 1.900 1.00 0.00 O ATOM 731 CB CYS A 50 -2.819 -0.444 4.454 1.00 0.00 C ATOM 732 SG CYS A 50 -3.307 0.691 3.129 1.00 0.00 S ATOM 0 H CYS A 50 -1.239 -2.588 2.777 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.082 -2.518 5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.500 -0.292 5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.826 -0.152 4.794 1.00 0.00 H new ATOM 737 N GLU A 51 -5.021 -2.077 3.242 1.00 0.00 N ATOM 738 CA GLU A 51 -6.044 -2.308 2.187 1.00 0.00 C ATOM 739 C GLU A 51 -6.403 -0.980 1.494 1.00 0.00 C ATOM 740 O GLU A 51 -7.551 -0.582 1.417 1.00 0.00 O ATOM 741 CB GLU A 51 -7.311 -2.941 2.847 1.00 0.00 C ATOM 742 CG GLU A 51 -7.011 -3.745 4.136 1.00 0.00 C ATOM 743 CD GLU A 51 -8.337 -4.284 4.698 1.00 0.00 C ATOM 744 OE1 GLU A 51 -8.723 -5.353 4.254 1.00 0.00 O ATOM 745 OE2 GLU A 51 -8.892 -3.596 5.540 1.00 0.00 O ATOM 0 H GLU A 51 -5.399 -1.810 4.151 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.649 -2.987 1.431 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -8.021 -2.148 3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.795 -3.598 2.125 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -6.330 -4.568 3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -6.519 -3.110 4.872 1.00 0.00 H new ATOM 752 N GLY A 52 -5.372 -0.339 1.005 1.00 0.00 N ATOM 753 CA GLY A 52 -5.508 0.973 0.295 1.00 0.00 C ATOM 754 C GLY A 52 -6.269 2.012 1.133 1.00 0.00 C ATOM 755 O GLY A 52 -6.173 1.982 2.345 1.00 0.00 O ATOM 0 H GLY A 52 -4.413 -0.680 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.517 1.358 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.028 0.820 -0.650 1.00 0.00 H new ATOM 759 N GLU A 53 -6.997 2.884 0.471 1.00 0.00 N ATOM 760 CA GLU A 53 -7.781 3.945 1.178 1.00 0.00 C ATOM 761 C GLU A 53 -8.514 4.858 0.161 1.00 0.00 C ATOM 762 O GLU A 53 -8.259 6.047 0.109 1.00 0.00 O ATOM 763 CB GLU A 53 -6.831 4.823 2.044 1.00 0.00 C ATOM 764 CG GLU A 53 -7.653 5.820 2.901 1.00 0.00 C ATOM 765 CD GLU A 53 -6.852 7.120 3.064 1.00 0.00 C ATOM 766 OE1 GLU A 53 -7.024 7.958 2.193 1.00 0.00 O ATOM 767 OE2 GLU A 53 -6.121 7.204 4.036 1.00 0.00 O ATOM 0 H GLU A 53 -7.081 2.903 -0.545 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.516 3.452 1.814 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.227 4.188 2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.141 5.369 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.611 6.026 2.423 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.870 5.387 3.877 1.00 0.00 H new ATOM 774 N SER A 54 -9.390 4.287 -0.633 1.00 0.00 N ATOM 775 CA SER A 54 -10.168 5.096 -1.646 1.00 0.00 C ATOM 776 C SER A 54 -10.639 6.481 -1.121 1.00 0.00 C ATOM 777 O SER A 54 -10.987 6.560 0.047 1.00 0.00 O ATOM 778 CB SER A 54 -11.405 4.292 -2.079 1.00 0.00 C ATOM 779 OG SER A 54 -12.018 5.075 -3.095 1.00 0.00 O ATOM 0 H SER A 54 -9.605 3.290 -0.628 1.00 0.00 H new ATOM 0 HA SER A 54 -9.489 5.287 -2.477 1.00 0.00 H new ATOM 0 HB2 SER A 54 -11.124 3.308 -2.455 1.00 0.00 H new ATOM 0 HB3 SER A 54 -12.084 4.131 -1.241 1.00 0.00 H new ATOM 0 HG SER A 54 -12.820 4.617 -3.422 1.00 0.00 H new