USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 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 : A1112 THR OG1 : rot 180:sc= 0 USER MOD Single : A1113 GLN : amide:sc= -1.08 K(o=-1.1,f=-7.3!) USER MOD Single : A1114 TYR OH : rot 180:sc= 0 USER MOD Single : A1115 THR OG1 : rot -58:sc= 0.169 USER MOD Single : A1118 ASN : amide:sc= -0.0315 K(o=-0.032,f=-1.2!) USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A1120 GLN : amide:sc= 0.0632 K(o=0.063,f=-3.8!) USER MOD Single : A1123 SER OG : rot 180:sc= 0.24 USER MOD Single : A1124 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0606) USER MOD Single : A1125 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A1128 CYS SG : rot -48:sc= -0.216 USER MOD Single : A1130 THR OG1 : rot 5:sc= 1.12 USER MOD Single : A1132 ASN : amide:sc= -0.134 K(o=-0.13,f=-3.2!) USER MOD Single : A1138 SER OG : rot 150:sc= -0.206 USER MOD Single : A1141 LYS NZ :NH3+ 171:sc=-0.00837 (180deg=-0.103) USER MOD Single : A1142 ASN : amide:sc= 0.05 X(o=0.05,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 13.451 1.873 0.060 1.00 0.72 N ATOM 81 CA CYS A1109 13.059 1.747 -1.336 1.00 0.49 C ATOM 82 C CYS A1109 13.234 3.077 -2.065 1.00 0.46 C ATOM 83 O CYS A1109 13.774 4.035 -1.505 1.00 0.62 O ATOM 84 CB CYS A1109 11.614 1.250 -1.440 1.00 0.33 C ATOM 85 SG CYS A1109 11.331 -0.373 -0.654 1.00 0.47 S ATOM 0 HA CYS A1109 13.707 1.013 -1.815 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.953 1.985 -0.980 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.337 1.186 -2.492 1.00 0.33 H new ATOM 90 N LEU A1110 12.793 3.130 -3.312 1.00 0.34 N ATOM 91 CA LEU A1110 12.954 4.318 -4.141 1.00 0.32 C ATOM 92 C LEU A1110 12.189 5.505 -3.573 1.00 0.29 C ATOM 93 O LEU A1110 11.362 5.351 -2.671 1.00 0.30 O ATOM 94 CB LEU A1110 12.434 4.035 -5.544 1.00 0.28 C ATOM 95 CG LEU A1110 13.049 4.848 -6.681 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.534 4.549 -6.816 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.319 4.546 -7.980 1.00 0.39 C ATOM 0 H LEU A1110 12.316 2.357 -3.777 1.00 0.34 H new ATOM 0 HA LEU A1110 14.016 4.564 -4.164 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.591 2.978 -5.758 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.357 4.205 -5.548 1.00 0.28 H new ATOM 0 HG LEU A1110 12.942 5.909 -6.454 1.00 0.38 H new ATOM 0 HD11 LEU A1110 14.951 5.139 -7.632 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.043 4.804 -5.886 1.00 0.52 H new ATOM 0 HD13 LEU A1110 14.674 3.489 -7.027 1.00 0.52 H new ATOM 0 HD21 LEU A1110 12.760 5.128 -8.789 1.00 0.39 H new ATOM 0 HD22 LEU A1110 12.406 3.484 -8.208 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.267 4.810 -7.876 1.00 0.39 H new ATOM 109 N ASP A1111 12.450 6.680 -4.118 1.00 0.35 N ATOM 110 CA ASP A1111 11.717 7.877 -3.737 1.00 0.38 C ATOM 111 C ASP A1111 10.236 7.709 -4.064 1.00 0.32 C ATOM 112 O ASP A1111 9.367 8.032 -3.254 1.00 0.42 O ATOM 113 CB ASP A1111 12.278 9.096 -4.471 1.00 0.51 C ATOM 114 CG ASP A1111 13.768 9.274 -4.252 1.00 1.37 C ATOM 115 OD1 ASP A1111 14.565 8.657 -4.989 1.00 2.32 O ATOM 116 OD2 ASP A1111 14.151 10.035 -3.336 1.00 1.53 O ATOM 0 H ASP A1111 13.166 6.832 -4.828 1.00 0.35 H new ATOM 0 HA ASP A1111 11.829 8.030 -2.664 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.081 8.995 -5.538 1.00 0.51 H new ATOM 0 HB3 ASP A1111 11.755 9.991 -4.133 1.00 0.51 H new ATOM 121 N THR A1112 9.954 7.178 -5.248 1.00 0.28 N ATOM 122 CA THR A1112 8.581 6.966 -5.676 1.00 0.31 C ATOM 123 C THR A1112 8.150 5.513 -5.498 1.00 0.24 C ATOM 124 O THR A1112 7.141 5.085 -6.062 1.00 0.30 O ATOM 125 CB THR A1112 8.374 7.387 -7.143 1.00 0.42 C ATOM 126 OG1 THR A1112 9.388 6.802 -7.977 1.00 0.45 O ATOM 127 CG2 THR A1112 8.405 8.901 -7.276 1.00 0.52 C ATOM 0 H THR A1112 10.658 6.888 -5.926 1.00 0.28 H new ATOM 0 HA THR A1112 7.959 7.594 -5.038 1.00 0.31 H new ATOM 0 HB THR A1112 7.397 7.028 -7.466 1.00 0.42 H new ATOM 0 HG1 THR A1112 9.245 7.076 -8.907 1.00 0.45 H new ATOM 0 HG21 THR A1112 8.257 9.178 -8.320 1.00 0.52 H new ATOM 0 HG22 THR A1112 7.611 9.336 -6.669 1.00 0.52 H new ATOM 0 HG23 THR A1112 9.370 9.277 -6.934 1.00 0.52 H new ATOM 135 N GLN A1113 8.913 4.742 -4.733 1.00 0.18 N ATOM 136 CA GLN A1113 8.506 3.390 -4.410 1.00 0.17 C ATOM 137 C GLN A1113 7.894 3.304 -3.023 1.00 0.17 C ATOM 138 O GLN A1113 8.071 4.186 -2.185 1.00 0.23 O ATOM 139 CB GLN A1113 9.677 2.427 -4.521 1.00 0.17 C ATOM 140 CG GLN A1113 9.981 2.027 -5.951 1.00 0.23 C ATOM 141 CD GLN A1113 11.035 0.945 -6.041 1.00 0.35 C ATOM 142 OE1 GLN A1113 11.912 0.839 -5.181 1.00 1.02 O ATOM 143 NE2 GLN A1113 10.963 0.145 -7.088 1.00 0.67 N ATOM 0 H GLN A1113 9.805 5.029 -4.331 1.00 0.18 H new ATOM 0 HA GLN A1113 7.744 3.104 -5.135 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.562 2.888 -4.082 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.461 1.532 -3.937 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.066 1.678 -6.429 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.317 2.903 -6.506 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.219 0.270 -7.775 1.00 0.67 H new ATOM 0 HE22 GLN A1113 11.651 -0.598 -7.210 1.00 0.67 H new ATOM 152 N TYR A1114 7.166 2.227 -2.811 1.00 0.15 N ATOM 153 CA TYR A1114 6.508 1.956 -1.551 1.00 0.16 C ATOM 154 C TYR A1114 7.185 0.771 -0.881 1.00 0.15 C ATOM 155 O TYR A1114 7.708 -0.118 -1.557 1.00 0.15 O ATOM 156 CB TYR A1114 5.031 1.645 -1.802 1.00 0.18 C ATOM 157 CG TYR A1114 4.204 1.425 -0.556 1.00 0.22 C ATOM 158 CD1 TYR A1114 3.723 2.497 0.183 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.894 0.140 -0.125 1.00 0.21 C ATOM 160 CE1 TYR A1114 2.960 2.295 1.316 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.131 -0.069 1.007 1.00 0.26 C ATOM 162 CZ TYR A1114 2.667 1.012 1.724 1.00 0.34 C ATOM 163 OH TYR A1114 1.910 0.809 2.855 1.00 0.41 O ATOM 0 H TYR A1114 7.013 1.507 -3.518 1.00 0.15 H new ATOM 0 HA TYR A1114 6.580 2.827 -0.900 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.594 2.466 -2.370 1.00 0.18 H new ATOM 0 HB3 TYR A1114 4.964 0.754 -2.427 1.00 0.18 H new ATOM 0 HD1 TYR A1114 3.949 3.505 -0.133 1.00 0.33 H new ATOM 0 HD2 TYR A1114 4.256 -0.709 -0.685 1.00 0.21 H new ATOM 0 HE1 TYR A1114 2.594 3.140 1.881 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.899 -1.074 1.328 1.00 0.26 H new ATOM 0 HH TYR A1114 1.794 -0.153 3.003 1.00 0.41 H new ATOM 173 N THR A1115 7.165 0.759 0.434 1.00 0.18 N ATOM 174 CA THR A1115 7.786 -0.308 1.194 1.00 0.20 C ATOM 175 C THR A1115 6.717 -1.245 1.738 1.00 0.23 C ATOM 176 O THR A1115 5.915 -0.860 2.590 1.00 0.31 O ATOM 177 CB THR A1115 8.626 0.253 2.355 1.00 0.26 C ATOM 178 OG1 THR A1115 9.479 1.299 1.874 1.00 0.30 O ATOM 179 CG2 THR A1115 9.473 -0.842 2.986 1.00 0.27 C ATOM 0 H THR A1115 6.723 1.480 1.004 1.00 0.18 H new ATOM 0 HA THR A1115 8.450 -0.858 0.527 1.00 0.20 H new ATOM 0 HB THR A1115 7.948 0.649 3.111 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.051 0.951 1.159 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.059 -0.423 3.804 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.823 -1.629 3.370 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.145 -1.260 2.236 1.00 0.27 H new ATOM 187 N CYS A1116 6.697 -2.465 1.223 1.00 0.26 N ATOM 188 CA CYS A1116 5.695 -3.443 1.611 1.00 0.34 C ATOM 189 C CYS A1116 5.942 -3.993 3.012 1.00 0.40 C ATOM 190 O CYS A1116 6.914 -3.621 3.675 1.00 0.37 O ATOM 191 CB CYS A1116 5.661 -4.595 0.611 1.00 0.45 C ATOM 192 SG CYS A1116 5.151 -4.116 -1.067 1.00 0.65 S ATOM 0 H CYS A1116 7.367 -2.801 0.532 1.00 0.26 H new ATOM 0 HA CYS A1116 4.733 -2.930 1.615 1.00 0.34 H new ATOM 0 HB2 CYS A1116 6.652 -5.047 0.562 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.979 -5.361 0.980 1.00 0.45 H new ATOM 197 N ASP A1117 5.077 -4.897 3.440 1.00 0.56 N ATOM 198 CA ASP A1117 5.120 -5.439 4.791 1.00 0.69 C ATOM 199 C ASP A1117 6.450 -6.150 5.078 1.00 0.65 C ATOM 200 O ASP A1117 7.008 -6.013 6.168 1.00 0.71 O ATOM 201 CB ASP A1117 3.930 -6.384 5.005 1.00 0.93 C ATOM 202 CG ASP A1117 4.048 -7.687 4.234 1.00 1.83 C ATOM 203 OD1 ASP A1117 4.250 -7.643 3.000 1.00 2.62 O ATOM 204 OD2 ASP A1117 3.920 -8.760 4.862 1.00 2.09 O ATOM 0 H ASP A1117 4.326 -5.276 2.863 1.00 0.56 H new ATOM 0 HA ASP A1117 5.048 -4.611 5.496 1.00 0.69 H new ATOM 0 HB2 ASP A1117 3.839 -6.607 6.068 1.00 0.93 H new ATOM 0 HB3 ASP A1117 3.013 -5.875 4.706 1.00 0.93 H new ATOM 209 N ASN A1118 6.978 -6.873 4.095 1.00 0.69 N ATOM 210 CA ASN A1118 8.240 -7.595 4.270 1.00 0.75 C ATOM 211 C ASN A1118 9.397 -6.878 3.588 1.00 0.59 C ATOM 212 O ASN A1118 10.324 -7.518 3.091 1.00 0.65 O ATOM 213 CB ASN A1118 8.141 -9.023 3.725 1.00 0.98 C ATOM 214 CG ASN A1118 7.335 -9.944 4.615 1.00 1.77 C ATOM 215 OD1 ASN A1118 7.268 -9.754 5.831 1.00 2.75 O ATOM 216 ND2 ASN A1118 6.743 -10.965 4.019 1.00 2.02 N ATOM 0 H ASN A1118 6.556 -6.976 3.172 1.00 0.69 H new ATOM 0 HA ASN A1118 8.433 -7.632 5.342 1.00 0.75 H new ATOM 0 HB2 ASN A1118 7.688 -8.997 2.734 1.00 0.98 H new ATOM 0 HB3 ASN A1118 9.145 -9.430 3.605 1.00 0.98 H new ATOM 0 HD21 ASN A1118 6.204 -11.634 4.569 1.00 2.02 H new ATOM 0 HD22 ASN A1118 6.825 -11.084 3.009 1.00 2.02 H new ATOM 223 N HIS A1119 9.333 -5.548 3.566 1.00 0.46 N ATOM 224 CA HIS A1119 10.395 -4.717 2.989 1.00 0.41 C ATOM 225 C HIS A1119 10.553 -4.952 1.488 1.00 0.44 C ATOM 226 O HIS A1119 11.641 -4.788 0.940 1.00 0.79 O ATOM 227 CB HIS A1119 11.739 -4.954 3.694 1.00 0.51 C ATOM 228 CG HIS A1119 11.803 -4.401 5.082 1.00 0.63 C ATOM 229 ND1 HIS A1119 11.738 -5.188 6.211 1.00 0.94 N ATOM 230 CD2 HIS A1119 11.938 -3.129 5.522 1.00 0.78 C ATOM 231 CE1 HIS A1119 11.829 -4.424 7.283 1.00 1.05 C ATOM 232 NE2 HIS A1119 11.952 -3.171 6.892 1.00 0.93 N ATOM 0 H HIS A1119 8.549 -5.016 3.945 1.00 0.46 H new ATOM 0 HA HIS A1119 10.094 -3.681 3.143 1.00 0.41 H new ATOM 0 HB2 HIS A1119 11.934 -6.026 3.731 1.00 0.51 H new ATOM 0 HB3 HIS A1119 12.534 -4.506 3.098 1.00 0.51 H new ATOM 0 HD2 HIS A1119 12.020 -2.244 4.908 1.00 0.78 H new ATOM 0 HE1 HIS A1119 11.807 -4.767 8.307 1.00 1.05 H new ATOM 0 HE2 HIS A1119 12.043 -2.364 7.509 1.00 0.93 H new ATOM 241 N GLN A1120 9.471 -5.339 0.828 1.00 0.40 N ATOM 242 CA GLN A1120 9.482 -5.466 -0.621 1.00 0.38 C ATOM 243 C GLN A1120 9.258 -4.094 -1.244 1.00 0.29 C ATOM 244 O GLN A1120 8.420 -3.324 -0.770 1.00 0.39 O ATOM 245 CB GLN A1120 8.409 -6.457 -1.090 1.00 0.49 C ATOM 246 CG GLN A1120 8.371 -6.657 -2.597 1.00 0.50 C ATOM 247 CD GLN A1120 9.676 -7.195 -3.148 1.00 1.05 C ATOM 248 OE1 GLN A1120 10.574 -6.433 -3.514 1.00 1.91 O ATOM 249 NE2 GLN A1120 9.794 -8.509 -3.208 1.00 1.51 N ATOM 0 H GLN A1120 8.581 -5.569 1.269 1.00 0.40 H new ATOM 0 HA GLN A1120 10.450 -5.853 -0.940 1.00 0.38 H new ATOM 0 HB2 GLN A1120 8.583 -7.420 -0.610 1.00 0.49 H new ATOM 0 HB3 GLN A1120 7.433 -6.106 -0.755 1.00 0.49 H new ATOM 0 HG2 GLN A1120 7.564 -7.345 -2.848 1.00 0.50 H new ATOM 0 HG3 GLN A1120 8.141 -5.707 -3.080 1.00 0.50 H new ATOM 0 HE21 GLN A1120 9.027 -9.105 -2.895 1.00 1.51 H new ATOM 0 HE22 GLN A1120 10.652 -8.928 -3.567 1.00 1.51 H new ATOM 258 N CYS A1121 10.014 -3.780 -2.281 1.00 0.21 N ATOM 259 CA CYS A1121 9.925 -2.473 -2.910 1.00 0.21 C ATOM 260 C CYS A1121 9.062 -2.521 -4.162 1.00 0.20 C ATOM 261 O CYS A1121 9.448 -3.097 -5.181 1.00 0.34 O ATOM 262 CB CYS A1121 11.320 -1.946 -3.254 1.00 0.34 C ATOM 263 SG CYS A1121 12.390 -1.671 -1.804 1.00 0.42 S ATOM 0 H CYS A1121 10.695 -4.410 -2.705 1.00 0.21 H new ATOM 0 HA CYS A1121 9.456 -1.794 -2.198 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.809 -2.653 -3.924 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.218 -1.008 -3.800 1.00 0.34 H new ATOM 268 N ILE A1122 7.884 -1.926 -4.070 1.00 0.15 N ATOM 269 CA ILE A1122 7.000 -1.789 -5.217 1.00 0.14 C ATOM 270 C ILE A1122 6.873 -0.320 -5.573 1.00 0.14 C ATOM 271 O ILE A1122 7.320 0.533 -4.822 1.00 0.18 O ATOM 272 CB ILE A1122 5.592 -2.349 -4.936 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.899 -1.529 -3.844 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.673 -3.819 -4.542 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.433 -1.854 -3.686 1.00 0.17 C ATOM 0 H ILE A1122 7.515 -1.527 -3.206 1.00 0.15 H new ATOM 0 HA ILE A1122 7.435 -2.359 -6.038 1.00 0.14 H new ATOM 0 HB ILE A1122 4.998 -2.273 -5.847 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.406 -1.701 -2.894 1.00 0.13 H new ATOM 0 HG13 ILE A1122 5.005 -0.469 -4.074 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.670 -4.199 -4.347 1.00 0.19 H new ATOM 0 HG22 ILE A1122 6.126 -4.389 -5.354 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.281 -3.922 -3.643 1.00 0.19 H new ATOM 0 HD11 ILE A1122 3.006 -1.236 -2.896 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.913 -1.655 -4.623 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.320 -2.906 -3.425 1.00 0.17 H new ATOM 287 N SER A1123 6.271 -0.020 -6.704 1.00 0.16 N ATOM 288 CA SER A1123 6.043 1.363 -7.084 1.00 0.17 C ATOM 289 C SER A1123 4.838 1.919 -6.340 1.00 0.15 C ATOM 290 O SER A1123 3.863 1.206 -6.098 1.00 0.17 O ATOM 291 CB SER A1123 5.813 1.477 -8.592 1.00 0.24 C ATOM 292 OG SER A1123 5.478 2.811 -8.952 1.00 0.33 O ATOM 0 H SER A1123 5.931 -0.709 -7.375 1.00 0.16 H new ATOM 0 HA SER A1123 6.929 1.941 -6.819 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.711 1.166 -9.126 1.00 0.24 H new ATOM 0 HB3 SER A1123 5.012 0.802 -8.894 1.00 0.24 H new ATOM 0 HG SER A1123 5.337 2.863 -9.920 1.00 0.33 H new ATOM 298 N LYS A1124 4.906 3.202 -5.985 1.00 0.17 N ATOM 299 CA LYS A1124 3.787 3.879 -5.341 1.00 0.19 C ATOM 300 C LYS A1124 2.585 3.947 -6.278 1.00 0.22 C ATOM 301 O LYS A1124 1.461 4.187 -5.840 1.00 0.25 O ATOM 302 CB LYS A1124 4.178 5.290 -4.896 1.00 0.23 C ATOM 303 CG LYS A1124 4.996 5.328 -3.614 1.00 0.25 C ATOM 304 CD LYS A1124 5.456 6.742 -3.295 1.00 0.25 C ATOM 305 CE LYS A1124 6.153 6.820 -1.944 1.00 0.30 C ATOM 306 NZ LYS A1124 5.205 6.637 -0.810 1.00 1.24 N ATOM 0 H LYS A1124 5.725 3.791 -6.134 1.00 0.17 H new ATOM 0 HA LYS A1124 3.516 3.300 -4.458 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.748 5.767 -5.693 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.272 5.880 -4.755 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.399 4.942 -2.788 1.00 0.25 H new ATOM 0 HG3 LYS A1124 5.863 4.675 -3.713 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.135 7.088 -4.074 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.597 7.413 -3.300 1.00 0.25 H new ATOM 0 HE2 LYS A1124 6.929 6.057 -1.893 1.00 0.30 H new ATOM 0 HE3 LYS A1124 6.649 7.786 -1.848 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 5.690 6.848 0.085 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 4.397 7.281 -0.926 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 4.865 5.654 -0.797 1.00 1.24 H new ATOM 320 N ASN A1125 2.826 3.724 -7.568 1.00 0.24 N ATOM 321 CA ASN A1125 1.748 3.715 -8.551 1.00 0.28 C ATOM 322 C ASN A1125 0.921 2.441 -8.413 1.00 0.26 C ATOM 323 O ASN A1125 -0.223 2.376 -8.856 1.00 0.32 O ATOM 324 CB ASN A1125 2.304 3.814 -9.975 1.00 0.36 C ATOM 325 CG ASN A1125 3.152 5.052 -10.197 1.00 1.03 C ATOM 326 OD1 ASN A1125 2.952 6.087 -9.561 1.00 1.75 O ATOM 327 ND2 ASN A1125 4.112 4.952 -11.103 1.00 1.69 N ATOM 0 H ASN A1125 3.753 3.548 -7.954 1.00 0.24 H new ATOM 0 HA ASN A1125 1.114 4.581 -8.364 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.902 2.928 -10.188 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.475 3.817 -10.683 1.00 0.36 H new ATOM 0 HD21 ASN A1125 4.718 5.750 -11.295 1.00 1.69 H new ATOM 0 HD22 ASN A1125 4.246 4.077 -11.609 1.00 1.69 H new ATOM 334 N TRP A1126 1.509 1.432 -7.779 1.00 0.22 N ATOM 335 CA TRP A1126 0.847 0.144 -7.599 1.00 0.22 C ATOM 336 C TRP A1126 0.020 0.146 -6.321 1.00 0.20 C ATOM 337 O TRP A1126 -0.791 -0.748 -6.090 1.00 0.26 O ATOM 338 CB TRP A1126 1.873 -0.987 -7.538 1.00 0.25 C ATOM 339 CG TRP A1126 2.695 -1.142 -8.785 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.568 -0.448 -9.954 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.774 -2.061 -8.981 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.510 -0.871 -10.858 1.00 0.45 N ATOM 343 CE2 TRP A1126 4.261 -1.862 -10.286 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.379 -3.029 -8.177 1.00 0.44 C ATOM 345 CZ2 TRP A1126 5.324 -2.598 -10.803 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.433 -3.759 -8.691 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.898 -3.538 -9.993 1.00 0.58 C ATOM 0 H TRP A1126 2.446 1.481 -7.380 1.00 0.22 H new ATOM 0 HA TRP A1126 0.190 -0.019 -8.453 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.542 -0.810 -6.695 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.352 -1.924 -7.341 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.833 0.322 -10.140 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.631 -0.506 -11.803 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.029 -3.204 -7.170 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.682 -2.432 -11.808 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.906 -4.512 -8.079 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.727 -4.122 -10.365 1.00 0.58 H new ATOM 358 N VAL A1127 0.246 1.147 -5.491 1.00 0.19 N ATOM 359 CA VAL A1127 -0.480 1.286 -4.238 1.00 0.18 C ATOM 360 C VAL A1127 -1.948 1.592 -4.506 1.00 0.19 C ATOM 361 O VAL A1127 -2.274 2.590 -5.153 1.00 0.23 O ATOM 362 CB VAL A1127 0.137 2.398 -3.359 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.668 2.609 -2.088 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.579 2.062 -3.023 1.00 0.24 C ATOM 0 H VAL A1127 0.932 1.882 -5.662 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.405 0.341 -3.701 1.00 0.18 H new ATOM 0 HB VAL A1127 0.113 3.328 -3.927 1.00 0.21 H new ATOM 0 HG11 VAL A1127 -0.208 3.397 -1.492 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.687 2.897 -2.346 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.688 1.684 -1.512 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.002 2.853 -2.404 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.616 1.117 -2.480 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.156 1.974 -3.944 1.00 0.24 H new ATOM 374 N CYS A1128 -2.816 0.709 -4.023 1.00 0.19 N ATOM 375 CA CYS A1128 -4.255 0.836 -4.217 1.00 0.26 C ATOM 376 C CYS A1128 -4.601 0.769 -5.704 1.00 0.27 C ATOM 377 O CYS A1128 -5.199 1.685 -6.274 1.00 0.37 O ATOM 378 CB CYS A1128 -4.776 2.129 -3.581 1.00 0.32 C ATOM 379 SG CYS A1128 -6.578 2.381 -3.746 1.00 0.58 S ATOM 0 H CYS A1128 -2.541 -0.114 -3.487 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.748 0.001 -3.719 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.517 2.128 -2.522 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.260 2.976 -4.034 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.933 2.182 -4.981 1.00 0.58 H new ATOM 384 N ASP A1129 -4.196 -0.323 -6.329 1.00 0.25 N ATOM 385 CA ASP A1129 -4.528 -0.587 -7.726 1.00 0.30 C ATOM 386 C ASP A1129 -5.339 -1.875 -7.819 1.00 0.37 C ATOM 387 O ASP A1129 -5.457 -2.478 -8.885 1.00 0.41 O ATOM 388 CB ASP A1129 -3.258 -0.699 -8.582 1.00 0.31 C ATOM 389 CG ASP A1129 -2.598 -2.062 -8.490 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.428 -2.572 -7.364 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.237 -2.623 -9.543 1.00 0.46 O ATOM 0 H ASP A1129 -3.631 -1.050 -5.889 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.119 0.246 -8.108 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.509 -0.493 -9.622 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.547 0.065 -8.268 1.00 0.31 H new ATOM 396 N THR A1130 -5.884 -2.280 -6.672 1.00 0.45 N ATOM 397 CA THR A1130 -6.678 -3.502 -6.528 1.00 0.56 C ATOM 398 C THR A1130 -5.887 -4.742 -6.948 1.00 0.61 C ATOM 399 O THR A1130 -6.407 -5.635 -7.623 1.00 0.73 O ATOM 400 CB THR A1130 -8.041 -3.432 -7.274 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.869 -3.321 -8.696 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.857 -2.249 -6.777 1.00 0.65 C ATOM 0 H THR A1130 -5.785 -1.759 -5.801 1.00 0.45 H new ATOM 0 HA THR A1130 -6.906 -3.588 -5.466 1.00 0.56 H new ATOM 0 HB THR A1130 -8.569 -4.362 -7.063 1.00 0.59 H new ATOM 0 HG1 THR A1130 -6.917 -3.395 -8.917 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.808 -2.214 -7.309 1.00 0.65 H new ATOM 0 HG22 THR A1130 -9.043 -2.358 -5.708 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.306 -1.326 -6.957 1.00 0.65 H new ATOM 410 N ASP A1131 -4.620 -4.775 -6.553 1.00 0.59 N ATOM 411 CA ASP A1131 -3.774 -5.943 -6.756 1.00 0.69 C ATOM 412 C ASP A1131 -2.791 -6.073 -5.599 1.00 0.67 C ATOM 413 O ASP A1131 -2.252 -5.071 -5.117 1.00 0.53 O ATOM 414 CB ASP A1131 -3.010 -5.830 -8.072 1.00 0.75 C ATOM 415 CG ASP A1131 -2.369 -7.141 -8.483 1.00 0.92 C ATOM 416 OD1 ASP A1131 -1.259 -7.446 -8.008 1.00 0.92 O ATOM 417 OD2 ASP A1131 -2.979 -7.880 -9.284 1.00 1.21 O ATOM 0 H ASP A1131 -4.153 -3.998 -6.086 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.407 -6.829 -6.797 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.691 -5.500 -8.857 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.239 -5.066 -7.977 1.00 0.75 H new ATOM 422 N ASN A1132 -2.558 -7.298 -5.159 1.00 0.94 N ATOM 423 CA ASN A1132 -1.692 -7.552 -4.015 1.00 1.00 C ATOM 424 C ASN A1132 -0.228 -7.603 -4.436 1.00 0.91 C ATOM 425 O ASN A1132 0.341 -8.678 -4.629 1.00 1.06 O ATOM 426 CB ASN A1132 -2.080 -8.864 -3.321 1.00 1.29 C ATOM 427 CG ASN A1132 -3.469 -8.824 -2.712 1.00 1.72 C ATOM 428 OD1 ASN A1132 -3.648 -8.408 -1.568 1.00 2.58 O ATOM 429 ND2 ASN A1132 -4.464 -9.274 -3.460 1.00 2.07 N ATOM 0 H ASN A1132 -2.958 -8.138 -5.578 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.823 -6.728 -3.313 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -2.029 -9.679 -4.043 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -1.353 -9.084 -2.539 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -5.415 -9.283 -3.092 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -4.280 -9.612 -4.405 1.00 2.07 H new ATOM 436 N ASP A1133 0.380 -6.433 -4.583 1.00 0.86 N ATOM 437 CA ASP A1133 1.796 -6.350 -4.914 1.00 0.77 C ATOM 438 C ASP A1133 2.613 -6.638 -3.670 1.00 0.78 C ATOM 439 O ASP A1133 3.686 -7.240 -3.733 1.00 1.28 O ATOM 440 CB ASP A1133 2.161 -4.970 -5.465 1.00 0.67 C ATOM 441 CG ASP A1133 1.319 -4.570 -6.655 1.00 0.58 C ATOM 442 OD1 ASP A1133 1.659 -4.956 -7.790 1.00 1.09 O ATOM 443 OD2 ASP A1133 0.309 -3.865 -6.457 1.00 1.00 O ATOM 0 H ASP A1133 -0.084 -5.531 -4.479 1.00 0.86 H new ATOM 0 HA ASP A1133 2.015 -7.086 -5.687 1.00 0.77 H new ATOM 0 HB2 ASP A1133 2.043 -4.227 -4.677 1.00 0.67 H new ATOM 0 HB3 ASP A1133 3.212 -4.966 -5.752 1.00 0.67 H new ATOM 448 N CYS A1134 2.089 -6.194 -2.540 1.00 0.76 N ATOM 449 CA CYS A1134 2.683 -6.480 -1.249 1.00 0.78 C ATOM 450 C CYS A1134 2.052 -7.735 -0.657 1.00 0.85 C ATOM 451 O CYS A1134 0.975 -8.153 -1.087 1.00 1.57 O ATOM 452 CB CYS A1134 2.452 -5.304 -0.305 1.00 0.82 C ATOM 453 SG CYS A1134 3.169 -3.727 -0.869 1.00 1.16 S ATOM 0 H CYS A1134 1.242 -5.627 -2.494 1.00 0.76 H new ATOM 0 HA CYS A1134 3.754 -6.639 -1.377 1.00 0.78 H new ATOM 0 HB2 CYS A1134 1.379 -5.171 -0.167 1.00 0.82 H new ATOM 0 HB3 CYS A1134 2.871 -5.550 0.671 1.00 0.82 H new ATOM 458 N GLY A1135 2.715 -8.322 0.334 1.00 1.17 N ATOM 459 CA GLY A1135 2.171 -9.488 1.003 1.00 1.22 C ATOM 460 C GLY A1135 0.861 -9.173 1.694 1.00 1.18 C ATOM 461 O GLY A1135 0.810 -8.293 2.555 1.00 1.68 O ATOM 0 H GLY A1135 3.620 -8.010 0.686 1.00 1.17 H new ATOM 0 HA2 GLY A1135 2.017 -10.286 0.277 1.00 1.22 H new ATOM 0 HA3 GLY A1135 2.890 -9.857 1.735 1.00 1.22 H new ATOM 465 N ASP A1136 -0.203 -9.863 1.274 1.00 1.02 N ATOM 466 CA ASP A1136 -1.562 -9.648 1.792 1.00 1.11 C ATOM 467 C ASP A1136 -2.124 -8.303 1.319 1.00 0.93 C ATOM 468 O ASP A1136 -3.259 -7.940 1.624 1.00 1.35 O ATOM 469 CB ASP A1136 -1.602 -9.756 3.325 1.00 1.44 C ATOM 470 CG ASP A1136 -3.010 -9.672 3.894 1.00 2.10 C ATOM 471 OD1 ASP A1136 -3.818 -10.590 3.638 1.00 2.85 O ATOM 472 OD2 ASP A1136 -3.319 -8.686 4.598 1.00 2.47 O ATOM 0 H ASP A1136 -0.148 -10.591 0.561 1.00 1.02 H new ATOM 0 HA ASP A1136 -2.197 -10.438 1.390 1.00 1.11 H new ATOM 0 HB2 ASP A1136 -1.150 -10.700 3.628 1.00 1.44 H new ATOM 0 HB3 ASP A1136 -0.995 -8.959 3.755 1.00 1.44 H new ATOM 477 N GLY A1137 -1.324 -7.577 0.546 1.00 0.62 N ATOM 478 CA GLY A1137 -1.772 -6.324 -0.022 1.00 0.49 C ATOM 479 C GLY A1137 -1.723 -5.181 0.968 1.00 0.36 C ATOM 480 O GLY A1137 -2.702 -4.454 1.131 1.00 0.36 O ATOM 0 H GLY A1137 -0.368 -7.838 0.303 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.152 -6.079 -0.884 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.793 -6.440 -0.386 1.00 0.49 H new ATOM 484 N SER A1138 -0.582 -5.007 1.626 1.00 0.32 N ATOM 485 CA SER A1138 -0.411 -3.910 2.565 1.00 0.28 C ATOM 486 C SER A1138 -0.475 -2.566 1.832 1.00 0.25 C ATOM 487 O SER A1138 -0.760 -1.531 2.431 1.00 0.40 O ATOM 488 CB SER A1138 0.912 -4.059 3.326 1.00 0.33 C ATOM 489 OG SER A1138 2.013 -4.107 2.439 1.00 0.44 O ATOM 0 H SER A1138 0.234 -5.610 1.526 1.00 0.32 H new ATOM 0 HA SER A1138 -1.224 -3.940 3.291 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.034 -3.223 4.015 1.00 0.33 H new ATOM 0 HB3 SER A1138 0.887 -4.967 3.928 1.00 0.33 H new ATOM 0 HG SER A1138 2.804 -3.730 2.878 1.00 0.44 H new ATOM 495 N ASP A1139 -0.235 -2.599 0.525 1.00 0.18 N ATOM 496 CA ASP A1139 -0.310 -1.401 -0.301 1.00 0.18 C ATOM 497 C ASP A1139 -1.764 -1.053 -0.614 1.00 0.20 C ATOM 498 O ASP A1139 -2.080 0.079 -0.970 1.00 0.29 O ATOM 499 CB ASP A1139 0.468 -1.592 -1.604 1.00 0.19 C ATOM 500 CG ASP A1139 -0.167 -2.613 -2.524 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.046 -3.830 -2.262 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.791 -2.198 -3.519 1.00 0.32 O ATOM 0 H ASP A1139 0.014 -3.446 0.014 1.00 0.18 H new ATOM 0 HA ASP A1139 0.137 -0.580 0.259 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.538 -0.636 -2.123 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.486 -1.904 -1.371 1.00 0.19 H new ATOM 507 N GLU A1140 -2.645 -2.032 -0.475 1.00 0.22 N ATOM 508 CA GLU A1140 -4.066 -1.826 -0.725 1.00 0.27 C ATOM 509 C GLU A1140 -4.796 -1.500 0.579 1.00 0.31 C ATOM 510 O GLU A1140 -5.766 -0.742 0.589 1.00 0.44 O ATOM 511 CB GLU A1140 -4.683 -3.086 -1.341 1.00 0.29 C ATOM 512 CG GLU A1140 -4.048 -3.525 -2.653 1.00 0.29 C ATOM 513 CD GLU A1140 -4.292 -2.554 -3.788 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.402 -1.994 -3.876 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.371 -2.348 -4.611 1.00 0.28 O ATOM 0 H GLU A1140 -2.401 -2.980 -0.190 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.172 -0.991 -1.417 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.604 -3.902 -0.623 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.746 -2.910 -1.508 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.974 -3.642 -2.508 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.441 -4.503 -2.930 1.00 0.29 H new ATOM 522 N LYS A1141 -4.302 -2.066 1.683 1.00 0.30 N ATOM 523 CA LYS A1141 -4.978 -1.980 2.979 1.00 0.37 C ATOM 524 C LYS A1141 -5.136 -0.537 3.450 1.00 0.49 C ATOM 525 O LYS A1141 -6.071 -0.213 4.181 1.00 0.57 O ATOM 526 CB LYS A1141 -4.220 -2.783 4.045 1.00 0.47 C ATOM 527 CG LYS A1141 -2.983 -2.086 4.596 1.00 0.57 C ATOM 528 CD LYS A1141 -2.292 -2.935 5.644 1.00 0.76 C ATOM 529 CE LYS A1141 -1.004 -2.291 6.125 1.00 0.91 C ATOM 530 NZ LYS A1141 -1.229 -0.959 6.746 1.00 1.55 N ATOM 0 H LYS A1141 -3.429 -2.593 1.704 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.972 -2.404 2.841 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.898 -2.999 4.870 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.923 -3.741 3.618 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.290 -1.874 3.782 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -3.267 -1.128 5.031 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -2.962 -3.086 6.490 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -2.075 -3.920 5.230 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.521 -2.948 6.848 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -0.319 -2.185 5.284 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 -0.349 -0.631 7.192 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.521 -0.280 6.014 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -1.975 -1.034 7.467 1.00 1.55 H new ATOM 544 N ASN A1142 -4.223 0.326 3.030 1.00 0.60 N ATOM 545 CA ASN A1142 -4.246 1.721 3.448 1.00 0.81 C ATOM 546 C ASN A1142 -5.219 2.524 2.596 1.00 0.91 C ATOM 547 O ASN A1142 -5.448 3.707 2.837 1.00 1.44 O ATOM 548 CB ASN A1142 -2.848 2.337 3.363 1.00 1.07 C ATOM 549 CG ASN A1142 -2.286 2.330 1.956 1.00 1.37 C ATOM 550 OD1 ASN A1142 -2.549 3.234 1.159 1.00 2.05 O ATOM 551 ND2 ASN A1142 -1.484 1.324 1.645 1.00 1.92 N ATOM 0 H ASN A1142 -3.457 0.086 2.400 1.00 0.60 H new ATOM 0 HA ASN A1142 -4.580 1.753 4.485 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -2.886 3.363 3.729 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -2.174 1.788 4.021 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -1.059 1.278 0.719 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -1.291 0.595 2.332 1.00 1.92 H new