USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=11 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 Set 1.1: A1114 TYR OH : rot 148:sc= 0.376 USER MOD Set 1.2: A1142 ASN :FLIP amide:sc= 0.129 F(o=-1.3!,f=0.51) USER MOD Set 2.1: A1118 ASN : amide:sc= -0.0799 K(o=0.24,f=-8.4!) USER MOD Set 2.2: A1120 GLN : amide:sc= 0.323 K(o=0.24,f=-6.6!) USER MOD Single : A1112 THR OG1 : rot 180:sc= -0.424 USER MOD Single : A1113 GLN :FLIP amide:sc= -0.833 F(o=-2.7!,f=-0.83) USER MOD Single : A1115 THR OG1 : rot -43:sc= 1.45 USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A1123 SER OG : rot 180:sc= 0.00222 USER MOD Single : A1124 LYS NZ :NH3+ -124:sc= 0.125 (180deg=-0.0724) USER MOD Single : A1125 ASN : amide:sc=-0.00993 X(o=-0.0099,f=-0.0099) USER MOD Single : A1128 CYS SG : rot -53:sc= -0.253 USER MOD Single : A1130 THR OG1 : rot 14:sc= 0.834 USER MOD Single : A1132 ASN : amide:sc= 1.07 K(o=1.1,f=-4.3) USER MOD Single : A1138 SER OG : rot 24:sc= 0.961 USER MOD Single : A1141 LYS NZ :NH3+ 155:sc=-0.00535 (180deg=-0.133) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 12.607 2.369 0.640 1.00 0.72 N ATOM 81 CA CYS A1109 12.647 2.068 -0.786 1.00 0.49 C ATOM 82 C CYS A1109 12.971 3.309 -1.615 1.00 0.46 C ATOM 83 O CYS A1109 13.474 4.312 -1.096 1.00 0.62 O ATOM 84 CB CYS A1109 11.317 1.454 -1.220 1.00 0.33 C ATOM 85 SG CYS A1109 10.913 -0.110 -0.374 1.00 0.47 S ATOM 0 HA CYS A1109 13.447 1.348 -0.962 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.519 2.173 -1.034 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.343 1.278 -2.295 1.00 0.33 H new ATOM 90 N LEU A1110 12.726 3.211 -2.911 1.00 0.34 N ATOM 91 CA LEU A1110 12.923 4.315 -3.834 1.00 0.32 C ATOM 92 C LEU A1110 12.027 5.492 -3.457 1.00 0.29 C ATOM 93 O LEU A1110 11.051 5.325 -2.726 1.00 0.30 O ATOM 94 CB LEU A1110 12.567 3.833 -5.235 1.00 0.28 C ATOM 95 CG LEU A1110 13.481 4.297 -6.366 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.866 3.696 -6.212 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.881 3.920 -7.711 1.00 0.39 C ATOM 0 H LEU A1110 12.383 2.359 -3.354 1.00 0.34 H new ATOM 0 HA LEU A1110 13.961 4.646 -3.794 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.558 2.743 -5.229 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.552 4.159 -5.461 1.00 0.28 H new ATOM 0 HG LEU A1110 13.574 5.382 -6.318 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.504 4.038 -7.027 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.295 4.009 -5.260 1.00 0.52 H new ATOM 0 HD13 LEU A1110 14.796 2.609 -6.238 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.541 4.256 -8.511 1.00 0.39 H new ATOM 0 HD22 LEU A1110 12.764 2.838 -7.767 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.907 4.396 -7.821 1.00 0.39 H new ATOM 109 N ASP A1111 12.342 6.674 -3.970 1.00 0.35 N ATOM 110 CA ASP A1111 11.509 7.851 -3.727 1.00 0.38 C ATOM 111 C ASP A1111 10.145 7.672 -4.377 1.00 0.32 C ATOM 112 O ASP A1111 9.154 8.262 -3.952 1.00 0.42 O ATOM 113 CB ASP A1111 12.175 9.125 -4.259 1.00 0.51 C ATOM 114 CG ASP A1111 13.389 9.537 -3.454 1.00 1.37 C ATOM 115 OD1 ASP A1111 13.229 10.281 -2.462 1.00 1.53 O ATOM 116 OD2 ASP A1111 14.509 9.116 -3.807 1.00 2.32 O ATOM 0 H ASP A1111 13.161 6.846 -4.553 1.00 0.35 H new ATOM 0 HA ASP A1111 11.386 7.956 -2.649 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.470 8.968 -5.297 1.00 0.51 H new ATOM 0 HB3 ASP A1111 11.449 9.938 -4.253 1.00 0.51 H new ATOM 121 N THR A1112 10.106 6.854 -5.417 1.00 0.28 N ATOM 122 CA THR A1112 8.863 6.534 -6.094 1.00 0.31 C ATOM 123 C THR A1112 8.390 5.128 -5.746 1.00 0.24 C ATOM 124 O THR A1112 7.463 4.604 -6.366 1.00 0.30 O ATOM 125 CB THR A1112 9.016 6.654 -7.620 1.00 0.42 C ATOM 126 OG1 THR A1112 10.243 6.041 -8.039 1.00 0.45 O ATOM 127 CG2 THR A1112 8.993 8.111 -8.048 1.00 0.52 C ATOM 0 H THR A1112 10.928 6.398 -5.812 1.00 0.28 H new ATOM 0 HA THR A1112 8.119 7.253 -5.752 1.00 0.31 H new ATOM 0 HB THR A1112 8.178 6.141 -8.093 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.333 6.120 -9.012 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.103 8.174 -9.131 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.046 8.562 -7.752 1.00 0.52 H new ATOM 0 HG23 THR A1112 9.814 8.644 -7.569 1.00 0.52 H new ATOM 135 N GLN A1113 9.025 4.509 -4.758 1.00 0.18 N ATOM 136 CA GLN A1113 8.632 3.182 -4.347 1.00 0.17 C ATOM 137 C GLN A1113 8.090 3.157 -2.935 1.00 0.17 C ATOM 138 O GLN A1113 8.426 3.988 -2.095 1.00 0.23 O ATOM 139 CB GLN A1113 9.793 2.202 -4.472 1.00 0.17 C ATOM 140 CG GLN A1113 10.050 1.767 -5.901 1.00 0.23 C ATOM 141 CD GLN A1113 10.775 0.435 -5.998 1.00 0.35 C ATOM 142 OE1 GLN A1113 12.097 0.469 -6.017 1.00 1.02 O flip ATOM 143 NE2 GLN A1113 10.148 -0.619 -6.065 1.00 0.67 N flip ATOM 0 H GLN A1113 9.806 4.906 -4.236 1.00 0.18 H new ATOM 0 HA GLN A1113 7.831 2.874 -5.019 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.695 2.663 -4.071 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.586 1.323 -3.862 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.099 1.696 -6.429 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.639 2.532 -6.407 1.00 0.23 H new ATOM 0 HE21 GLN A1113 9.128 -0.608 -6.048 1.00 0.67 H new ATOM 0 HE22 GLN A1113 10.647 -1.506 -6.138 1.00 0.67 H new ATOM 152 N TYR A1114 7.234 2.187 -2.710 1.00 0.15 N ATOM 153 CA TYR A1114 6.610 1.965 -1.423 1.00 0.16 C ATOM 154 C TYR A1114 7.254 0.772 -0.741 1.00 0.15 C ATOM 155 O TYR A1114 7.716 -0.157 -1.402 1.00 0.15 O ATOM 156 CB TYR A1114 5.112 1.710 -1.608 1.00 0.18 C ATOM 157 CG TYR A1114 4.372 1.322 -0.343 1.00 0.22 C ATOM 158 CD1 TYR A1114 4.208 2.219 0.704 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.840 0.046 -0.204 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.536 1.853 1.855 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.166 -0.325 0.941 1.00 0.26 C ATOM 162 CZ TYR A1114 3.017 0.581 1.967 1.00 0.34 C ATOM 163 OH TYR A1114 2.352 0.207 3.112 1.00 0.41 O ATOM 0 H TYR A1114 6.946 1.519 -3.426 1.00 0.15 H new ATOM 0 HA TYR A1114 6.746 2.850 -0.802 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.653 2.609 -2.019 1.00 0.18 H new ATOM 0 HB3 TYR A1114 4.981 0.919 -2.346 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.611 3.217 0.618 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.956 -0.668 -1.006 1.00 0.21 H new ATOM 0 HE1 TYR A1114 3.418 2.560 2.663 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.757 -1.321 1.032 1.00 0.26 H new ATOM 0 HH TYR A1114 1.654 -0.443 2.887 1.00 0.41 H new ATOM 173 N THR A1115 7.270 0.805 0.573 1.00 0.18 N ATOM 174 CA THR A1115 7.815 -0.287 1.354 1.00 0.20 C ATOM 175 C THR A1115 6.684 -1.139 1.898 1.00 0.23 C ATOM 176 O THR A1115 5.997 -0.752 2.848 1.00 0.31 O ATOM 177 CB THR A1115 8.680 0.217 2.522 1.00 0.26 C ATOM 178 OG1 THR A1115 9.566 1.238 2.056 1.00 0.30 O ATOM 179 CG2 THR A1115 9.494 -0.925 3.124 1.00 0.27 C ATOM 0 H THR A1115 6.910 1.581 1.128 1.00 0.18 H new ATOM 0 HA THR A1115 8.451 -0.878 0.695 1.00 0.20 H new ATOM 0 HB THR A1115 8.022 0.620 3.292 1.00 0.26 H new ATOM 0 HG1 THR A1115 9.948 0.971 1.194 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.098 -0.546 3.948 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.819 -1.697 3.494 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.147 -1.349 2.361 1.00 0.27 H new ATOM 187 N CYS A1116 6.479 -2.279 1.275 1.00 0.26 N ATOM 188 CA CYS A1116 5.432 -3.192 1.678 1.00 0.34 C ATOM 189 C CYS A1116 5.746 -3.804 3.042 1.00 0.40 C ATOM 190 O CYS A1116 6.890 -3.741 3.500 1.00 0.37 O ATOM 191 CB CYS A1116 5.260 -4.277 0.616 1.00 0.45 C ATOM 192 SG CYS A1116 4.916 -3.619 -1.048 1.00 0.65 S ATOM 0 H CYS A1116 7.031 -2.598 0.479 1.00 0.26 H new ATOM 0 HA CYS A1116 4.495 -2.642 1.771 1.00 0.34 H new ATOM 0 HB2 CYS A1116 6.165 -4.884 0.578 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.445 -4.938 0.912 1.00 0.45 H new ATOM 197 N ASP A1117 4.746 -4.382 3.691 1.00 0.56 N ATOM 198 CA ASP A1117 4.923 -4.949 5.028 1.00 0.69 C ATOM 199 C ASP A1117 6.032 -5.999 5.036 1.00 0.65 C ATOM 200 O ASP A1117 6.835 -6.070 5.968 1.00 0.71 O ATOM 201 CB ASP A1117 3.610 -5.561 5.521 1.00 0.93 C ATOM 202 CG ASP A1117 3.738 -6.203 6.886 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.574 -5.495 7.902 1.00 2.62 O ATOM 204 OD2 ASP A1117 4.021 -7.418 6.950 1.00 2.09 O ATOM 0 H ASP A1117 3.801 -4.473 3.317 1.00 0.56 H new ATOM 0 HA ASP A1117 5.214 -4.144 5.703 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.845 -4.786 5.560 1.00 0.93 H new ATOM 0 HB3 ASP A1117 3.271 -6.308 4.804 1.00 0.93 H new ATOM 209 N ASN A1118 6.104 -6.768 3.960 1.00 0.69 N ATOM 210 CA ASN A1118 7.108 -7.818 3.812 1.00 0.75 C ATOM 211 C ASN A1118 8.448 -7.243 3.352 1.00 0.59 C ATOM 212 O ASN A1118 9.310 -7.970 2.861 1.00 0.65 O ATOM 213 CB ASN A1118 6.622 -8.878 2.815 1.00 0.98 C ATOM 214 CG ASN A1118 6.357 -8.310 1.431 1.00 1.77 C ATOM 215 OD1 ASN A1118 6.008 -7.138 1.283 1.00 2.75 O ATOM 216 ND2 ASN A1118 6.512 -9.134 0.408 1.00 2.02 N ATOM 0 H ASN A1118 5.471 -6.684 3.165 1.00 0.69 H new ATOM 0 HA ASN A1118 7.255 -8.282 4.787 1.00 0.75 H new ATOM 0 HB2 ASN A1118 7.368 -9.669 2.741 1.00 0.98 H new ATOM 0 HB3 ASN A1118 5.709 -9.336 3.195 1.00 0.98 H new ATOM 0 HD21 ASN A1118 6.341 -8.805 -0.542 1.00 2.02 H new ATOM 0 HD22 ASN A1118 6.802 -10.098 0.569 1.00 2.02 H new ATOM 223 N HIS A1119 8.608 -5.929 3.518 1.00 0.46 N ATOM 224 CA HIS A1119 9.847 -5.223 3.173 1.00 0.41 C ATOM 225 C HIS A1119 10.121 -5.296 1.674 1.00 0.44 C ATOM 226 O HIS A1119 11.269 -5.234 1.235 1.00 0.79 O ATOM 227 CB HIS A1119 11.043 -5.784 3.956 1.00 0.51 C ATOM 228 CG HIS A1119 10.879 -5.722 5.445 1.00 0.63 C ATOM 229 ND1 HIS A1119 10.483 -6.804 6.201 1.00 0.94 N ATOM 230 CD2 HIS A1119 11.056 -4.703 6.318 1.00 0.78 C ATOM 231 CE1 HIS A1119 10.421 -6.454 7.469 1.00 1.05 C ATOM 232 NE2 HIS A1119 10.765 -5.185 7.570 1.00 0.93 N ATOM 0 H HIS A1119 7.881 -5.321 3.896 1.00 0.46 H new ATOM 0 HA HIS A1119 9.714 -4.177 3.451 1.00 0.41 H new ATOM 0 HB2 HIS A1119 11.203 -6.821 3.661 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.939 -5.231 3.676 1.00 0.51 H new ATOM 0 HD2 HIS A1119 11.368 -3.698 6.075 1.00 0.78 H new ATOM 0 HE1 HIS A1119 10.136 -7.098 8.288 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.808 -4.649 8.437 1.00 0.93 H new ATOM 241 N GLN A1120 9.058 -5.433 0.899 1.00 0.40 N ATOM 242 CA GLN A1120 9.160 -5.457 -0.551 1.00 0.38 C ATOM 243 C GLN A1120 8.900 -4.066 -1.113 1.00 0.29 C ATOM 244 O GLN A1120 8.030 -3.353 -0.626 1.00 0.39 O ATOM 245 CB GLN A1120 8.166 -6.471 -1.126 1.00 0.49 C ATOM 246 CG GLN A1120 7.969 -6.366 -2.627 1.00 0.50 C ATOM 247 CD GLN A1120 7.203 -7.542 -3.198 1.00 1.05 C ATOM 248 OE1 GLN A1120 6.384 -8.159 -2.517 1.00 1.91 O ATOM 249 NE2 GLN A1120 7.458 -7.857 -4.456 1.00 1.51 N ATOM 0 H GLN A1120 8.107 -5.530 1.254 1.00 0.40 H new ATOM 0 HA GLN A1120 10.167 -5.761 -0.837 1.00 0.38 H new ATOM 0 HB2 GLN A1120 8.510 -7.477 -0.885 1.00 0.49 H new ATOM 0 HB3 GLN A1120 7.202 -6.338 -0.634 1.00 0.49 H new ATOM 0 HG2 GLN A1120 7.435 -5.444 -2.856 1.00 0.50 H new ATOM 0 HG3 GLN A1120 8.942 -6.300 -3.114 1.00 0.50 H new ATOM 0 HE21 GLN A1120 8.144 -7.321 -4.987 1.00 1.51 H new ATOM 0 HE22 GLN A1120 6.969 -8.636 -4.896 1.00 1.51 H new ATOM 258 N CYS A1121 9.663 -3.673 -2.117 1.00 0.21 N ATOM 259 CA CYS A1121 9.501 -2.358 -2.711 1.00 0.21 C ATOM 260 C CYS A1121 8.720 -2.443 -4.016 1.00 0.20 C ATOM 261 O CYS A1121 9.125 -3.134 -4.954 1.00 0.34 O ATOM 262 CB CYS A1121 10.866 -1.711 -2.956 1.00 0.34 C ATOM 263 SG CYS A1121 11.885 -1.527 -1.454 1.00 0.42 S ATOM 0 H CYS A1121 10.398 -4.242 -2.537 1.00 0.21 H new ATOM 0 HA CYS A1121 8.937 -1.739 -2.013 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.415 -2.310 -3.683 1.00 0.34 H new ATOM 0 HB3 CYS A1121 10.715 -0.728 -3.402 1.00 0.34 H new ATOM 268 N ILE A1122 7.588 -1.759 -4.057 1.00 0.15 N ATOM 269 CA ILE A1122 6.799 -1.640 -5.275 1.00 0.14 C ATOM 270 C ILE A1122 6.699 -0.175 -5.667 1.00 0.14 C ATOM 271 O ILE A1122 7.050 0.696 -4.883 1.00 0.18 O ATOM 272 CB ILE A1122 5.374 -2.196 -5.104 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.618 -1.394 -4.045 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.421 -3.674 -4.738 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.143 -1.710 -3.992 1.00 0.17 C ATOM 0 H ILE A1122 7.191 -1.273 -3.253 1.00 0.15 H new ATOM 0 HA ILE A1122 7.302 -2.223 -6.047 1.00 0.14 H new ATOM 0 HB ILE A1122 4.842 -2.099 -6.050 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.059 -1.590 -3.068 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.747 -0.330 -4.245 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.405 -4.052 -4.621 1.00 0.19 H new ATOM 0 HG22 ILE A1122 5.926 -4.229 -5.529 1.00 0.19 H new ATOM 0 HG23 ILE A1122 5.966 -3.800 -3.802 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.669 -1.105 -3.219 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.688 -1.487 -4.957 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.005 -2.766 -3.762 1.00 0.17 H new ATOM 287 N SER A1123 6.225 0.099 -6.864 1.00 0.16 N ATOM 288 CA SER A1123 6.010 1.474 -7.283 1.00 0.17 C ATOM 289 C SER A1123 4.793 2.031 -6.569 1.00 0.15 C ATOM 290 O SER A1123 3.798 1.332 -6.380 1.00 0.17 O ATOM 291 CB SER A1123 5.813 1.555 -8.799 1.00 0.24 C ATOM 292 OG SER A1123 5.520 2.885 -9.206 1.00 0.33 O ATOM 0 H SER A1123 5.982 -0.604 -7.562 1.00 0.16 H new ATOM 0 HA SER A1123 6.889 2.064 -7.023 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.713 1.206 -9.305 1.00 0.24 H new ATOM 0 HB3 SER A1123 5.002 0.892 -9.099 1.00 0.24 H new ATOM 0 HG SER A1123 5.400 2.911 -10.178 1.00 0.33 H new ATOM 298 N LYS A1124 4.878 3.295 -6.172 1.00 0.17 N ATOM 299 CA LYS A1124 3.793 3.940 -5.449 1.00 0.19 C ATOM 300 C LYS A1124 2.557 4.059 -6.335 1.00 0.22 C ATOM 301 O LYS A1124 1.439 4.204 -5.844 1.00 0.25 O ATOM 302 CB LYS A1124 4.220 5.319 -4.951 1.00 0.23 C ATOM 303 CG LYS A1124 5.452 5.297 -4.061 1.00 0.25 C ATOM 304 CD LYS A1124 5.672 6.649 -3.396 1.00 0.25 C ATOM 305 CE LYS A1124 6.732 6.584 -2.304 1.00 0.30 C ATOM 306 NZ LYS A1124 6.254 5.854 -1.098 1.00 1.24 N ATOM 0 H LYS A1124 5.688 3.892 -6.339 1.00 0.17 H new ATOM 0 HA LYS A1124 3.546 3.322 -4.586 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.416 5.960 -5.810 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.393 5.768 -4.400 1.00 0.23 H new ATOM 0 HG2 LYS A1124 5.339 4.527 -3.298 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.328 5.033 -4.654 1.00 0.25 H new ATOM 0 HD2 LYS A1124 5.972 7.378 -4.149 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.733 7.000 -2.969 1.00 0.25 H new ATOM 0 HE2 LYS A1124 7.623 6.093 -2.694 1.00 0.30 H new ATOM 0 HE3 LYS A1124 7.023 7.596 -2.022 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 6.348 6.465 -0.262 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 5.256 5.591 -1.224 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 6.824 4.994 -0.964 1.00 1.24 H new ATOM 320 N ASN A1125 2.768 3.978 -7.648 1.00 0.24 N ATOM 321 CA ASN A1125 1.664 3.985 -8.607 1.00 0.28 C ATOM 322 C ASN A1125 0.867 2.684 -8.512 1.00 0.26 C ATOM 323 O ASN A1125 -0.291 2.616 -8.915 1.00 0.32 O ATOM 324 CB ASN A1125 2.202 4.180 -10.029 1.00 0.36 C ATOM 325 CG ASN A1125 1.107 4.251 -11.079 1.00 1.03 C ATOM 326 OD1 ASN A1125 0.528 5.310 -11.318 1.00 1.75 O ATOM 327 ND2 ASN A1125 0.834 3.131 -11.731 1.00 1.69 N ATOM 0 H ASN A1125 3.693 3.907 -8.072 1.00 0.24 H new ATOM 0 HA ASN A1125 0.998 4.815 -8.368 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.791 5.097 -10.065 1.00 0.36 H new ATOM 0 HB3 ASN A1125 2.876 3.358 -10.271 1.00 0.36 H new ATOM 0 HD21 ASN A1125 0.121 3.126 -12.461 1.00 1.69 H new ATOM 0 HD22 ASN A1125 1.336 2.273 -11.503 1.00 1.69 H new ATOM 334 N TRP A1126 1.496 1.656 -7.954 1.00 0.22 N ATOM 335 CA TRP A1126 0.871 0.345 -7.830 1.00 0.22 C ATOM 336 C TRP A1126 0.069 0.258 -6.538 1.00 0.20 C ATOM 337 O TRP A1126 -0.716 -0.665 -6.338 1.00 0.26 O ATOM 338 CB TRP A1126 1.934 -0.758 -7.835 1.00 0.25 C ATOM 339 CG TRP A1126 2.782 -0.802 -9.073 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.704 0.019 -10.163 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.847 -1.722 -9.342 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.655 -0.334 -11.087 1.00 0.45 N ATOM 343 CE2 TRP A1126 4.367 -1.402 -10.608 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.408 -2.788 -8.633 1.00 0.44 C ATOM 345 CZ2 TRP A1126 5.424 -2.104 -11.179 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.455 -3.487 -9.202 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.954 -3.143 -10.464 1.00 0.58 C ATOM 0 H TRP A1126 2.443 1.706 -7.579 1.00 0.22 H new ATOM 0 HA TRP A1126 0.204 0.208 -8.681 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.583 -0.623 -6.970 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.439 -1.722 -7.715 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.997 0.827 -10.280 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.807 0.125 -11.985 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.030 -3.060 -7.659 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.812 -1.838 -12.151 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.896 -4.313 -8.664 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.774 -3.709 -10.881 1.00 0.58 H new ATOM 358 N VAL A1127 0.290 1.218 -5.660 1.00 0.19 N ATOM 359 CA VAL A1127 -0.391 1.254 -4.374 1.00 0.18 C ATOM 360 C VAL A1127 -1.881 1.518 -4.549 1.00 0.19 C ATOM 361 O VAL A1127 -2.278 2.512 -5.164 1.00 0.23 O ATOM 362 CB VAL A1127 0.220 2.324 -3.444 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.549 2.418 -2.135 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.686 2.019 -3.179 1.00 0.24 C ATOM 0 H VAL A1127 0.940 1.989 -5.813 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.258 0.275 -3.914 1.00 0.18 H new ATOM 0 HB VAL A1127 0.147 3.289 -3.946 1.00 0.21 H new ATOM 0 HG11 VAL A1127 -0.096 3.180 -1.501 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.585 2.687 -2.340 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.518 1.455 -1.625 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.103 2.782 -2.522 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.774 1.042 -2.703 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.233 2.014 -4.122 1.00 0.24 H new ATOM 374 N CYS A1128 -2.686 0.606 -4.015 1.00 0.19 N ATOM 375 CA CYS A1128 -4.139 0.692 -4.097 1.00 0.26 C ATOM 376 C CYS A1128 -4.588 0.689 -5.553 1.00 0.27 C ATOM 377 O CYS A1128 -5.282 1.596 -6.020 1.00 0.37 O ATOM 378 CB CYS A1128 -4.663 1.930 -3.365 1.00 0.32 C ATOM 379 SG CYS A1128 -6.484 2.058 -3.335 1.00 0.58 S ATOM 0 H CYS A1128 -2.349 -0.215 -3.512 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.560 -0.184 -3.604 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.293 1.917 -2.340 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.254 2.821 -3.841 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.946 1.963 -4.546 1.00 0.58 H new ATOM 384 N ASP A1129 -4.170 -0.339 -6.269 1.00 0.25 N ATOM 385 CA ASP A1129 -4.551 -0.511 -7.664 1.00 0.30 C ATOM 386 C ASP A1129 -5.372 -1.787 -7.809 1.00 0.37 C ATOM 387 O ASP A1129 -5.527 -2.324 -8.907 1.00 0.41 O ATOM 388 CB ASP A1129 -3.308 -0.566 -8.563 1.00 0.31 C ATOM 389 CG ASP A1129 -2.619 -1.917 -8.548 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.431 -2.489 -7.451 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.258 -2.407 -9.639 1.00 0.46 O ATOM 0 H ASP A1129 -3.562 -1.074 -5.906 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.153 0.342 -7.977 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.596 -0.324 -9.586 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.601 0.199 -8.242 1.00 0.31 H new ATOM 396 N THR A1130 -5.878 -2.257 -6.666 1.00 0.45 N ATOM 397 CA THR A1130 -6.685 -3.478 -6.554 1.00 0.56 C ATOM 398 C THR A1130 -5.939 -4.716 -7.058 1.00 0.61 C ATOM 399 O THR A1130 -6.551 -5.722 -7.422 1.00 0.73 O ATOM 400 CB THR A1130 -8.075 -3.362 -7.239 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.957 -2.991 -8.619 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.944 -2.346 -6.515 1.00 0.65 C ATOM 0 H THR A1130 -5.735 -1.789 -5.771 1.00 0.45 H new ATOM 0 HA THR A1130 -6.865 -3.601 -5.486 1.00 0.56 H new ATOM 0 HB THR A1130 -8.542 -4.345 -7.187 1.00 0.59 H new ATOM 0 HG1 THR A1130 -7.028 -3.103 -8.910 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.913 -2.278 -7.009 1.00 0.65 H new ATOM 0 HG22 THR A1130 -9.085 -2.659 -5.481 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.458 -1.371 -6.536 1.00 0.65 H new ATOM 410 N ASP A1131 -4.615 -4.638 -7.065 1.00 0.59 N ATOM 411 CA ASP A1131 -3.787 -5.787 -7.393 1.00 0.69 C ATOM 412 C ASP A1131 -2.743 -6.000 -6.309 1.00 0.67 C ATOM 413 O ASP A1131 -2.144 -5.039 -5.812 1.00 0.53 O ATOM 414 CB ASP A1131 -3.106 -5.607 -8.747 1.00 0.75 C ATOM 415 CG ASP A1131 -2.332 -6.844 -9.162 1.00 0.92 C ATOM 416 OD1 ASP A1131 -2.939 -7.932 -9.238 1.00 1.21 O ATOM 417 OD2 ASP A1131 -1.116 -6.739 -9.419 1.00 0.92 O ATOM 0 H ASP A1131 -4.093 -3.790 -6.847 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.431 -6.665 -7.452 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.857 -5.379 -9.503 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.429 -4.754 -8.702 1.00 0.75 H new ATOM 422 N ASN A1132 -2.536 -7.252 -5.936 1.00 0.94 N ATOM 423 CA ASN A1132 -1.621 -7.583 -4.856 1.00 1.00 C ATOM 424 C ASN A1132 -0.183 -7.656 -5.361 1.00 0.91 C ATOM 425 O ASN A1132 0.310 -8.716 -5.744 1.00 1.06 O ATOM 426 CB ASN A1132 -2.023 -8.902 -4.197 1.00 1.29 C ATOM 427 CG ASN A1132 -1.182 -9.210 -2.974 1.00 1.72 C ATOM 428 OD1 ASN A1132 -0.668 -8.303 -2.319 1.00 2.58 O ATOM 429 ND2 ASN A1132 -1.043 -10.484 -2.655 1.00 2.07 N ATOM 0 H ASN A1132 -2.990 -8.058 -6.366 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.679 -6.790 -4.110 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -3.074 -8.858 -3.912 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -1.922 -9.713 -4.919 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -0.492 -10.748 -1.838 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -1.486 -11.204 -3.226 1.00 2.07 H new ATOM 436 N ASP A1133 0.474 -6.509 -5.359 1.00 0.86 N ATOM 437 CA ASP A1133 1.862 -6.395 -5.790 1.00 0.77 C ATOM 438 C ASP A1133 2.793 -6.465 -4.591 1.00 0.78 C ATOM 439 O ASP A1133 3.942 -6.892 -4.705 1.00 1.28 O ATOM 440 CB ASP A1133 2.079 -5.081 -6.556 1.00 0.67 C ATOM 441 CG ASP A1133 1.042 -4.038 -6.209 1.00 0.58 C ATOM 442 OD1 ASP A1133 0.820 -3.772 -5.015 1.00 1.00 O ATOM 443 OD2 ASP A1133 0.472 -3.423 -7.123 1.00 1.09 O ATOM 0 H ASP A1133 0.061 -5.626 -5.058 1.00 0.86 H new ATOM 0 HA ASP A1133 2.088 -7.227 -6.457 1.00 0.77 H new ATOM 0 HB2 ASP A1133 3.072 -4.692 -6.332 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.049 -5.278 -7.628 1.00 0.67 H new ATOM 448 N CYS A1134 2.290 -6.046 -3.438 1.00 0.76 N ATOM 449 CA CYS A1134 3.043 -6.143 -2.193 1.00 0.78 C ATOM 450 C CYS A1134 3.132 -7.582 -1.702 1.00 0.85 C ATOM 451 O CYS A1134 3.916 -7.889 -0.806 1.00 1.57 O ATOM 452 CB CYS A1134 2.400 -5.286 -1.104 1.00 0.82 C ATOM 453 SG CYS A1134 2.892 -3.538 -1.134 1.00 1.16 S ATOM 0 H CYS A1134 1.362 -5.635 -3.338 1.00 0.76 H new ATOM 0 HA CYS A1134 4.049 -5.780 -2.401 1.00 0.78 H new ATOM 0 HB2 CYS A1134 1.316 -5.347 -1.203 1.00 0.82 H new ATOM 0 HB3 CYS A1134 2.655 -5.706 -0.131 1.00 0.82 H new ATOM 458 N GLY A1135 2.309 -8.458 -2.263 1.00 1.17 N ATOM 459 CA GLY A1135 2.266 -9.833 -1.801 1.00 1.22 C ATOM 460 C GLY A1135 1.468 -9.967 -0.518 1.00 1.18 C ATOM 461 O GLY A1135 0.587 -10.817 -0.404 1.00 1.68 O ATOM 0 H GLY A1135 1.671 -8.242 -3.029 1.00 1.17 H new ATOM 0 HA2 GLY A1135 1.823 -10.463 -2.573 1.00 1.22 H new ATOM 0 HA3 GLY A1135 3.281 -10.194 -1.638 1.00 1.22 H new ATOM 465 N ASP A1136 1.782 -9.113 0.444 1.00 1.02 N ATOM 466 CA ASP A1136 1.053 -9.058 1.704 1.00 1.11 C ATOM 467 C ASP A1136 -0.223 -8.227 1.546 1.00 0.93 C ATOM 468 O ASP A1136 -1.120 -8.265 2.389 1.00 1.35 O ATOM 469 CB ASP A1136 1.951 -8.455 2.788 1.00 1.44 C ATOM 470 CG ASP A1136 1.313 -8.447 4.163 1.00 2.10 C ATOM 471 OD1 ASP A1136 1.366 -9.481 4.853 1.00 2.47 O ATOM 472 OD2 ASP A1136 0.737 -7.406 4.550 1.00 2.85 O ATOM 0 H ASP A1136 2.546 -8.441 0.375 1.00 1.02 H new ATOM 0 HA ASP A1136 0.768 -10.069 1.997 1.00 1.11 H new ATOM 0 HB2 ASP A1136 2.883 -9.018 2.832 1.00 1.44 H new ATOM 0 HB3 ASP A1136 2.208 -7.433 2.509 1.00 1.44 H new ATOM 477 N GLY A1137 -0.304 -7.495 0.439 1.00 0.62 N ATOM 478 CA GLY A1137 -1.445 -6.629 0.192 1.00 0.49 C ATOM 479 C GLY A1137 -1.383 -5.362 1.016 1.00 0.36 C ATOM 480 O GLY A1137 -2.375 -4.647 1.159 1.00 0.36 O ATOM 0 H GLY A1137 0.404 -7.486 -0.295 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.482 -6.372 -0.867 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.365 -7.167 0.422 1.00 0.49 H new ATOM 484 N SER A1138 -0.200 -5.077 1.539 1.00 0.32 N ATOM 485 CA SER A1138 -0.006 -3.969 2.458 1.00 0.28 C ATOM 486 C SER A1138 -0.161 -2.611 1.773 1.00 0.25 C ATOM 487 O SER A1138 -0.351 -1.596 2.437 1.00 0.40 O ATOM 488 CB SER A1138 1.368 -4.098 3.113 1.00 0.33 C ATOM 489 OG SER A1138 2.379 -4.300 2.137 1.00 0.44 O ATOM 0 H SER A1138 0.649 -5.606 1.338 1.00 0.32 H new ATOM 0 HA SER A1138 -0.783 -4.017 3.221 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.587 -3.198 3.688 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.363 -4.932 3.815 1.00 0.33 H new ATOM 0 HG SER A1138 2.079 -3.940 1.276 1.00 0.44 H new ATOM 495 N ASP A1139 -0.096 -2.595 0.450 1.00 0.18 N ATOM 496 CA ASP A1139 -0.271 -1.357 -0.297 1.00 0.18 C ATOM 497 C ASP A1139 -1.755 -1.050 -0.452 1.00 0.20 C ATOM 498 O ASP A1139 -2.164 0.108 -0.515 1.00 0.29 O ATOM 499 CB ASP A1139 0.385 -1.462 -1.673 1.00 0.19 C ATOM 500 CG ASP A1139 -0.393 -2.345 -2.623 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.497 -3.565 -2.366 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.921 -1.814 -3.624 1.00 0.32 O ATOM 0 H ASP A1139 0.075 -3.419 -0.126 1.00 0.18 H new ATOM 0 HA ASP A1139 0.208 -0.548 0.255 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.478 -0.465 -2.104 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.395 -1.857 -1.561 1.00 0.19 H new ATOM 507 N GLU A1140 -2.559 -2.102 -0.487 1.00 0.22 N ATOM 508 CA GLU A1140 -3.996 -1.960 -0.668 1.00 0.27 C ATOM 509 C GLU A1140 -4.672 -1.734 0.684 1.00 0.31 C ATOM 510 O GLU A1140 -5.701 -1.061 0.774 1.00 0.44 O ATOM 511 CB GLU A1140 -4.578 -3.216 -1.329 1.00 0.29 C ATOM 512 CG GLU A1140 -3.906 -3.619 -2.640 1.00 0.29 C ATOM 513 CD GLU A1140 -4.196 -2.673 -3.793 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.301 -2.097 -3.837 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.318 -2.510 -4.673 1.00 0.28 O ATOM 0 H GLU A1140 -2.240 -3.066 -0.392 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.181 -1.102 -1.314 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.502 -4.047 -0.628 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.639 -3.053 -1.516 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.828 -3.668 -2.485 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.235 -4.622 -2.913 1.00 0.29 H new ATOM 522 N LYS A1141 -4.071 -2.294 1.735 1.00 0.30 N ATOM 523 CA LYS A1141 -4.655 -2.258 3.076 1.00 0.37 C ATOM 524 C LYS A1141 -4.813 -0.825 3.585 1.00 0.49 C ATOM 525 O LYS A1141 -5.809 -0.493 4.225 1.00 0.57 O ATOM 526 CB LYS A1141 -3.800 -3.066 4.070 1.00 0.47 C ATOM 527 CG LYS A1141 -2.507 -2.373 4.483 1.00 0.57 C ATOM 528 CD LYS A1141 -1.750 -3.152 5.542 1.00 0.76 C ATOM 529 CE LYS A1141 -0.505 -2.401 5.993 1.00 0.91 C ATOM 530 NZ LYS A1141 -0.838 -1.180 6.772 1.00 1.55 N ATOM 0 H LYS A1141 -3.176 -2.780 1.682 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.645 -2.709 3.004 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.393 -3.268 4.962 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.557 -4.030 3.624 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -1.871 -2.243 3.607 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -2.736 -1.377 4.862 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -2.400 -3.332 6.399 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -1.466 -4.127 5.147 1.00 0.76 H new ATOM 0 HE2 LYS A1141 0.115 -3.060 6.601 1.00 0.91 H new ATOM 0 HE3 LYS A1141 0.086 -2.123 5.120 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 -0.043 -0.940 7.398 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.015 -0.390 6.120 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -1.689 -1.354 7.344 1.00 1.55 H new ATOM 544 N ASN A1142 -3.838 0.025 3.286 1.00 0.60 N ATOM 545 CA ASN A1142 -3.835 1.381 3.816 1.00 0.81 C ATOM 546 C ASN A1142 -4.328 2.382 2.783 1.00 0.91 C ATOM 547 O ASN A1142 -3.893 3.530 2.755 1.00 1.44 O ATOM 548 CB ASN A1142 -2.440 1.768 4.349 1.00 1.07 C ATOM 549 CG ASN A1142 -1.299 1.608 3.348 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.534 1.928 2.085 1.00 2.05 O flip ATOM 551 ND2 ASN A1142 -0.193 1.226 3.724 1.00 1.92 N flip ATOM 0 H ASN A1142 -3.046 -0.199 2.684 1.00 0.60 H new ATOM 0 HA ASN A1142 -4.530 1.408 4.655 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -2.470 2.806 4.680 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -2.221 1.159 5.226 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -0.042 0.986 4.704 1.00 1.92 H new ATOM 0 HD22 ASN A1142 0.574 1.149 3.056 1.00 1.92 H new