USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 160:sc= 0.101 USER MOD Set 1.2: A1142 ASN : amide:sc= 0.386 K(o=0.49,f=-5.8!) USER MOD Single : A1112 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A1113 GLN : amide:sc= -1.24 K(o=-1.2,f=-6.7!) USER MOD Single : A1115 THR OG1 : rot -66:sc= 0.691 USER MOD Single : A1118 ASN : amide:sc= -0.0379 X(o=-0.038,f=-0.21) USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A1120 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A1123 SER OG : rot 180:sc= 0.305 USER MOD Single : A1124 LYS NZ :NH3+ 164:sc= 0.613 (180deg=0.461) USER MOD Single : A1125 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A1128 CYS SG : rot -40:sc= 0.0128 USER MOD Single : A1130 THR OG1 : rot 7:sc= 1.03 USER MOD Single : A1132 ASN : amide:sc= 0.739 K(o=0.74,f=-0.13) USER MOD Single : A1138 SER OG : rot -97:sc= 2.11 USER MOD Single : A1141 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 12.072 2.091 0.714 1.00 0.72 N ATOM 81 CA CYS A1109 12.361 1.970 -0.708 1.00 0.49 C ATOM 82 C CYS A1109 12.470 3.338 -1.386 1.00 0.46 C ATOM 83 O CYS A1109 12.461 4.379 -0.722 1.00 0.62 O ATOM 84 CB CYS A1109 11.279 1.121 -1.377 1.00 0.33 C ATOM 85 SG CYS A1109 11.038 -0.509 -0.595 1.00 0.47 S ATOM 0 HA CYS A1109 13.329 1.481 -0.820 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.336 1.667 -1.356 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.540 0.976 -2.425 1.00 0.33 H new ATOM 90 N LEU A1110 12.592 3.313 -2.711 1.00 0.34 N ATOM 91 CA LEU A1110 12.726 4.512 -3.534 1.00 0.32 C ATOM 92 C LEU A1110 11.649 5.548 -3.204 1.00 0.29 C ATOM 93 O LEU A1110 10.592 5.212 -2.670 1.00 0.30 O ATOM 94 CB LEU A1110 12.586 4.091 -4.990 1.00 0.28 C ATOM 95 CG LEU A1110 13.495 4.787 -5.996 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.957 4.470 -5.716 1.00 0.52 C ATOM 97 CD2 LEU A1110 13.115 4.359 -7.403 1.00 0.39 C ATOM 0 H LEU A1110 12.601 2.447 -3.250 1.00 0.34 H new ATOM 0 HA LEU A1110 13.695 4.971 -3.340 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.768 3.018 -5.053 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.553 4.257 -5.294 1.00 0.28 H new ATOM 0 HG LEU A1110 13.365 5.865 -5.902 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.586 4.978 -6.447 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.218 4.811 -4.714 1.00 0.52 H new ATOM 0 HD13 LEU A1110 15.116 3.394 -5.786 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.765 4.857 -8.123 1.00 0.39 H new ATOM 0 HD22 LEU A1110 13.228 3.279 -7.498 1.00 0.39 H new ATOM 0 HD23 LEU A1110 12.079 4.634 -7.599 1.00 0.39 H new ATOM 109 N ASP A1111 11.908 6.805 -3.549 1.00 0.35 N ATOM 110 CA ASP A1111 10.958 7.880 -3.276 1.00 0.38 C ATOM 111 C ASP A1111 9.719 7.732 -4.154 1.00 0.32 C ATOM 112 O ASP A1111 8.649 8.247 -3.834 1.00 0.42 O ATOM 113 CB ASP A1111 11.603 9.251 -3.493 1.00 0.51 C ATOM 114 CG ASP A1111 10.782 10.375 -2.887 1.00 1.37 C ATOM 115 OD1 ASP A1111 10.798 10.519 -1.647 1.00 1.53 O ATOM 116 OD2 ASP A1111 10.130 11.129 -3.646 1.00 2.32 O ATOM 0 H ASP A1111 12.764 7.105 -4.016 1.00 0.35 H new ATOM 0 HA ASP A1111 10.658 7.808 -2.231 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.601 9.255 -3.054 1.00 0.51 H new ATOM 0 HB3 ASP A1111 11.725 9.428 -4.562 1.00 0.51 H new ATOM 121 N THR A1112 9.874 7.022 -5.266 1.00 0.28 N ATOM 122 CA THR A1112 8.745 6.679 -6.119 1.00 0.31 C ATOM 123 C THR A1112 8.313 5.234 -5.891 1.00 0.24 C ATOM 124 O THR A1112 7.416 4.723 -6.563 1.00 0.30 O ATOM 125 CB THR A1112 9.070 6.891 -7.609 1.00 0.42 C ATOM 126 OG1 THR A1112 10.364 6.348 -7.917 1.00 0.45 O ATOM 127 CG2 THR A1112 9.034 8.368 -7.965 1.00 0.52 C ATOM 0 H THR A1112 10.773 6.673 -5.597 1.00 0.28 H new ATOM 0 HA THR A1112 7.927 7.347 -5.849 1.00 0.31 H new ATOM 0 HB THR A1112 8.314 6.373 -8.199 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.559 6.487 -8.867 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.267 8.493 -9.022 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.040 8.767 -7.762 1.00 0.52 H new ATOM 0 HG23 THR A1112 9.769 8.905 -7.366 1.00 0.52 H new ATOM 135 N GLN A1113 8.966 4.573 -4.941 1.00 0.18 N ATOM 136 CA GLN A1113 8.604 3.223 -4.564 1.00 0.17 C ATOM 137 C GLN A1113 7.903 3.201 -3.223 1.00 0.17 C ATOM 138 O GLN A1113 7.965 4.156 -2.450 1.00 0.23 O ATOM 139 CB GLN A1113 9.836 2.332 -4.498 1.00 0.17 C ATOM 140 CG GLN A1113 10.345 1.915 -5.858 1.00 0.23 C ATOM 141 CD GLN A1113 11.415 0.847 -5.778 1.00 0.35 C ATOM 142 OE1 GLN A1113 12.154 0.767 -4.797 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.510 0.025 -6.810 1.00 0.67 N ATOM 0 H GLN A1113 9.753 4.958 -4.419 1.00 0.18 H new ATOM 0 HA GLN A1113 7.924 2.844 -5.327 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.629 2.859 -3.967 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.600 1.440 -3.917 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.512 1.545 -6.456 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.746 2.787 -6.375 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.877 0.127 -7.603 1.00 0.67 H new ATOM 0 HE22 GLN A1113 12.216 -0.711 -6.813 1.00 0.67 H new ATOM 152 N TYR A1114 7.242 2.100 -2.960 1.00 0.15 N ATOM 153 CA TYR A1114 6.561 1.897 -1.697 1.00 0.16 C ATOM 154 C TYR A1114 7.184 0.722 -0.966 1.00 0.15 C ATOM 155 O TYR A1114 7.683 -0.214 -1.591 1.00 0.15 O ATOM 156 CB TYR A1114 5.076 1.646 -1.937 1.00 0.18 C ATOM 157 CG TYR A1114 4.241 1.521 -0.680 1.00 0.22 C ATOM 158 CD1 TYR A1114 4.007 2.620 0.137 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.669 0.305 -0.324 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.229 2.510 1.273 1.00 0.39 C ATOM 161 CE2 TYR A1114 2.893 0.188 0.811 1.00 0.26 C ATOM 162 CZ TYR A1114 2.677 1.292 1.606 1.00 0.34 C ATOM 163 OH TYR A1114 1.894 1.181 2.732 1.00 0.41 O ATOM 0 H TYR A1114 7.159 1.319 -3.611 1.00 0.15 H new ATOM 0 HA TYR A1114 6.666 2.792 -1.084 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.677 2.461 -2.541 1.00 0.18 H new ATOM 0 HB3 TYR A1114 4.966 0.732 -2.521 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.440 3.575 -0.120 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.835 -0.562 -0.946 1.00 0.21 H new ATOM 0 HE1 TYR A1114 3.054 3.374 1.897 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.457 -0.764 1.075 1.00 0.26 H new ATOM 0 HH TYR A1114 1.333 0.380 2.663 1.00 0.41 H new ATOM 173 N THR A1115 7.155 0.781 0.350 1.00 0.18 N ATOM 174 CA THR A1115 7.752 -0.252 1.173 1.00 0.20 C ATOM 175 C THR A1115 6.664 -1.125 1.788 1.00 0.23 C ATOM 176 O THR A1115 5.985 -0.724 2.737 1.00 0.31 O ATOM 177 CB THR A1115 8.625 0.359 2.285 1.00 0.26 C ATOM 178 OG1 THR A1115 9.484 1.366 1.729 1.00 0.30 O ATOM 179 CG2 THR A1115 9.470 -0.713 2.958 1.00 0.27 C ATOM 0 H THR A1115 6.721 1.539 0.876 1.00 0.18 H new ATOM 0 HA THR A1115 8.390 -0.865 0.536 1.00 0.20 H new ATOM 0 HB THR A1115 7.969 0.806 3.031 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.125 0.948 1.117 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.079 -0.259 3.740 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.818 -1.467 3.398 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.120 -1.182 2.219 1.00 0.27 H new ATOM 187 N CYS A1116 6.494 -2.308 1.223 1.00 0.26 N ATOM 188 CA CYS A1116 5.452 -3.229 1.648 1.00 0.34 C ATOM 189 C CYS A1116 5.775 -3.852 3.011 1.00 0.40 C ATOM 190 O CYS A1116 6.863 -3.636 3.554 1.00 0.37 O ATOM 191 CB CYS A1116 5.279 -4.322 0.597 1.00 0.45 C ATOM 192 SG CYS A1116 5.033 -3.694 -1.096 1.00 0.65 S ATOM 0 H CYS A1116 7.072 -2.657 0.459 1.00 0.26 H new ATOM 0 HA CYS A1116 4.522 -2.670 1.753 1.00 0.34 H new ATOM 0 HB2 CYS A1116 6.158 -4.966 0.610 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.426 -4.942 0.871 1.00 0.45 H new ATOM 197 N ASP A1117 4.840 -4.631 3.547 1.00 0.56 N ATOM 198 CA ASP A1117 4.969 -5.193 4.895 1.00 0.69 C ATOM 199 C ASP A1117 6.244 -6.019 5.053 1.00 0.65 C ATOM 200 O ASP A1117 6.982 -5.850 6.024 1.00 0.71 O ATOM 201 CB ASP A1117 3.742 -6.045 5.251 1.00 0.93 C ATOM 202 CG ASP A1117 3.574 -7.262 4.362 1.00 1.83 C ATOM 203 OD1 ASP A1117 3.235 -7.094 3.170 1.00 2.09 O ATOM 204 OD2 ASP A1117 3.792 -8.394 4.848 1.00 2.62 O ATOM 0 H ASP A1117 3.978 -4.891 3.068 1.00 0.56 H new ATOM 0 HA ASP A1117 5.031 -4.352 5.585 1.00 0.69 H new ATOM 0 HB2 ASP A1117 3.824 -6.371 6.288 1.00 0.93 H new ATOM 0 HB3 ASP A1117 2.847 -5.427 5.181 1.00 0.93 H new ATOM 209 N ASN A1118 6.528 -6.877 4.086 1.00 0.69 N ATOM 210 CA ASN A1118 7.695 -7.749 4.164 1.00 0.75 C ATOM 211 C ASN A1118 8.919 -7.047 3.578 1.00 0.59 C ATOM 212 O ASN A1118 9.860 -7.690 3.115 1.00 0.65 O ATOM 213 CB ASN A1118 7.424 -9.059 3.428 1.00 0.98 C ATOM 214 CG ASN A1118 8.324 -10.195 3.884 1.00 1.77 C ATOM 215 OD1 ASN A1118 9.405 -10.415 3.337 1.00 2.75 O ATOM 216 ND2 ASN A1118 7.880 -10.929 4.893 1.00 2.02 N ATOM 0 H ASN A1118 5.970 -6.990 3.240 1.00 0.69 H new ATOM 0 HA ASN A1118 7.896 -7.976 5.211 1.00 0.75 H new ATOM 0 HB2 ASN A1118 6.383 -9.345 3.579 1.00 0.98 H new ATOM 0 HB3 ASN A1118 7.560 -8.903 2.358 1.00 0.98 H new ATOM 0 HD21 ASN A1118 8.439 -11.707 5.242 1.00 2.02 H new ATOM 0 HD22 ASN A1118 6.979 -10.716 5.321 1.00 2.02 H new ATOM 223 N HIS A1119 8.891 -5.716 3.605 1.00 0.46 N ATOM 224 CA HIS A1119 9.976 -4.891 3.073 1.00 0.41 C ATOM 225 C HIS A1119 10.168 -5.134 1.582 1.00 0.44 C ATOM 226 O HIS A1119 11.294 -5.206 1.088 1.00 0.79 O ATOM 227 CB HIS A1119 11.287 -5.140 3.828 1.00 0.51 C ATOM 228 CG HIS A1119 11.272 -4.631 5.236 1.00 0.63 C ATOM 229 ND1 HIS A1119 11.549 -5.422 6.329 1.00 0.94 N ATOM 230 CD2 HIS A1119 11.021 -3.394 5.723 1.00 0.78 C ATOM 231 CE1 HIS A1119 11.468 -4.693 7.426 1.00 1.05 C ATOM 232 NE2 HIS A1119 11.150 -3.458 7.087 1.00 0.93 N ATOM 0 H HIS A1119 8.117 -5.179 3.996 1.00 0.46 H new ATOM 0 HA HIS A1119 9.694 -3.848 3.218 1.00 0.41 H new ATOM 0 HB2 HIS A1119 11.493 -6.210 3.839 1.00 0.51 H new ATOM 0 HB3 HIS A1119 12.105 -4.664 3.287 1.00 0.51 H new ATOM 0 HD2 HIS A1119 10.766 -2.518 5.145 1.00 0.78 H new ATOM 0 HE1 HIS A1119 11.634 -5.048 8.432 1.00 1.05 H new ATOM 0 HE2 HIS A1119 11.021 -2.679 7.733 1.00 0.93 H new ATOM 241 N GLN A1120 9.060 -5.276 0.874 1.00 0.40 N ATOM 242 CA GLN A1120 9.089 -5.415 -0.573 1.00 0.38 C ATOM 243 C GLN A1120 8.945 -4.042 -1.218 1.00 0.29 C ATOM 244 O GLN A1120 8.156 -3.218 -0.759 1.00 0.39 O ATOM 245 CB GLN A1120 7.971 -6.356 -1.032 1.00 0.49 C ATOM 246 CG GLN A1120 7.863 -6.508 -2.539 1.00 0.50 C ATOM 247 CD GLN A1120 6.858 -7.570 -2.945 1.00 1.05 C ATOM 248 OE1 GLN A1120 5.888 -7.833 -2.232 1.00 1.91 O ATOM 249 NE2 GLN A1120 7.076 -8.185 -4.096 1.00 1.51 N ATOM 0 H GLN A1120 8.125 -5.298 1.280 1.00 0.40 H new ATOM 0 HA GLN A1120 10.042 -5.846 -0.880 1.00 0.38 H new ATOM 0 HB2 GLN A1120 8.135 -7.339 -0.590 1.00 0.49 H new ATOM 0 HB3 GLN A1120 7.020 -5.987 -0.646 1.00 0.49 H new ATOM 0 HG2 GLN A1120 7.575 -5.553 -2.978 1.00 0.50 H new ATOM 0 HG3 GLN A1120 8.841 -6.763 -2.946 1.00 0.50 H new ATOM 0 HE21 GLN A1120 7.890 -7.940 -4.659 1.00 1.51 H new ATOM 0 HE22 GLN A1120 6.430 -8.904 -4.420 1.00 1.51 H new ATOM 258 N CYS A1121 9.724 -3.787 -2.255 1.00 0.21 N ATOM 259 CA CYS A1121 9.702 -2.494 -2.918 1.00 0.21 C ATOM 260 C CYS A1121 8.895 -2.550 -4.208 1.00 0.20 C ATOM 261 O CYS A1121 9.355 -3.082 -5.220 1.00 0.34 O ATOM 262 CB CYS A1121 11.128 -2.025 -3.215 1.00 0.34 C ATOM 263 SG CYS A1121 12.152 -1.771 -1.728 1.00 0.42 S ATOM 0 H CYS A1121 10.379 -4.458 -2.656 1.00 0.21 H new ATOM 0 HA CYS A1121 9.223 -1.782 -2.246 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.614 -2.759 -3.857 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.083 -1.091 -3.776 1.00 0.34 H new ATOM 268 N ILE A1122 7.683 -2.019 -4.161 1.00 0.15 N ATOM 269 CA ILE A1122 6.864 -1.877 -5.356 1.00 0.14 C ATOM 270 C ILE A1122 6.843 -0.419 -5.777 1.00 0.14 C ATOM 271 O ILE A1122 7.359 0.439 -5.067 1.00 0.18 O ATOM 272 CB ILE A1122 5.411 -2.351 -5.137 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.720 -1.495 -4.073 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.387 -3.822 -4.747 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.223 -1.696 -4.012 1.00 0.17 C ATOM 0 H ILE A1122 7.243 -1.678 -3.306 1.00 0.15 H new ATOM 0 HA ILE A1122 7.307 -2.505 -6.129 1.00 0.14 H new ATOM 0 HB ILE A1122 4.864 -2.235 -6.072 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.149 -1.726 -3.098 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.929 -0.444 -4.272 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.356 -4.142 -4.596 1.00 0.19 H new ATOM 0 HG22 ILE A1122 5.839 -4.416 -5.541 1.00 0.19 H new ATOM 0 HG23 ILE A1122 5.949 -3.963 -3.824 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.801 -1.057 -3.236 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.782 -1.437 -4.974 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.005 -2.739 -3.782 1.00 0.17 H new ATOM 287 N SER A1123 6.261 -0.135 -6.925 1.00 0.16 N ATOM 288 CA SER A1123 6.086 1.240 -7.356 1.00 0.17 C ATOM 289 C SER A1123 4.949 1.881 -6.576 1.00 0.15 C ATOM 290 O SER A1123 3.960 1.221 -6.254 1.00 0.17 O ATOM 291 CB SER A1123 5.778 1.298 -8.854 1.00 0.24 C ATOM 292 OG SER A1123 5.431 2.618 -9.252 1.00 0.33 O ATOM 0 H SER A1123 5.902 -0.834 -7.575 1.00 0.16 H new ATOM 0 HA SER A1123 7.011 1.785 -7.167 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.646 0.960 -9.421 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.960 0.617 -9.087 1.00 0.24 H new ATOM 0 HG SER A1123 5.240 2.630 -10.213 1.00 0.33 H new ATOM 298 N LYS A1124 5.082 3.171 -6.281 1.00 0.17 N ATOM 299 CA LYS A1124 4.017 3.904 -5.611 1.00 0.19 C ATOM 300 C LYS A1124 2.773 3.967 -6.493 1.00 0.22 C ATOM 301 O LYS A1124 1.672 4.226 -6.010 1.00 0.25 O ATOM 302 CB LYS A1124 4.460 5.321 -5.238 1.00 0.23 C ATOM 303 CG LYS A1124 5.264 5.393 -3.952 1.00 0.25 C ATOM 304 CD LYS A1124 5.560 6.834 -3.561 1.00 0.25 C ATOM 305 CE LYS A1124 6.313 6.913 -2.243 1.00 0.30 C ATOM 306 NZ LYS A1124 6.586 8.319 -1.841 1.00 1.24 N ATOM 0 H LYS A1124 5.911 3.725 -6.494 1.00 0.17 H new ATOM 0 HA LYS A1124 3.779 3.368 -4.692 1.00 0.19 H new ATOM 0 HB2 LYS A1124 5.057 5.731 -6.052 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.578 5.953 -5.140 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.714 4.903 -3.149 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.200 4.848 -4.076 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.148 7.311 -4.345 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.625 7.389 -3.481 1.00 0.25 H new ATOM 0 HE2 LYS A1124 5.733 6.419 -1.464 1.00 0.30 H new ATOM 0 HE3 LYS A1124 7.255 6.371 -2.330 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 6.849 8.348 -0.835 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 7.367 8.698 -2.414 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 5.734 8.895 -1.993 1.00 1.24 H new ATOM 320 N ASN A1125 2.956 3.718 -7.789 1.00 0.24 N ATOM 321 CA ASN A1125 1.837 3.704 -8.726 1.00 0.28 C ATOM 322 C ASN A1125 1.064 2.398 -8.612 1.00 0.26 C ATOM 323 O ASN A1125 -0.046 2.271 -9.130 1.00 0.32 O ATOM 324 CB ASN A1125 2.324 3.900 -10.164 1.00 0.36 C ATOM 325 CG ASN A1125 2.994 5.244 -10.378 1.00 1.03 C ATOM 326 OD1 ASN A1125 2.669 6.229 -9.715 1.00 1.75 O ATOM 327 ND2 ASN A1125 3.936 5.294 -11.304 1.00 1.69 N ATOM 0 H ASN A1125 3.864 3.524 -8.211 1.00 0.24 H new ATOM 0 HA ASN A1125 1.175 4.531 -8.471 1.00 0.28 H new ATOM 0 HB2 ASN A1125 3.025 3.105 -10.417 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.478 3.808 -10.845 1.00 0.36 H new ATOM 0 HD21 ASN A1125 4.422 6.171 -11.490 1.00 1.69 H new ATOM 0 HD22 ASN A1125 4.177 4.455 -11.832 1.00 1.69 H new ATOM 334 N TRP A1126 1.652 1.427 -7.924 1.00 0.22 N ATOM 335 CA TRP A1126 1.005 0.137 -7.718 1.00 0.22 C ATOM 336 C TRP A1126 0.246 0.127 -6.401 1.00 0.20 C ATOM 337 O TRP A1126 -0.508 -0.791 -6.121 1.00 0.26 O ATOM 338 CB TRP A1126 2.028 -1.002 -7.719 1.00 0.25 C ATOM 339 CG TRP A1126 2.683 -1.248 -9.047 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.474 -0.567 -10.213 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.651 -2.259 -9.343 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.257 -1.091 -11.211 1.00 0.45 N ATOM 343 CE2 TRP A1126 3.988 -2.131 -10.703 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.269 -3.261 -8.588 1.00 0.44 C ATOM 345 CZ2 TRP A1126 4.911 -2.967 -11.322 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.185 -4.090 -9.205 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.500 -3.937 -10.560 1.00 0.58 C ATOM 0 H TRP A1126 2.576 1.508 -7.499 1.00 0.22 H new ATOM 0 HA TRP A1126 0.308 -0.016 -8.542 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.800 -0.781 -6.982 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.533 -1.918 -7.397 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.792 0.262 -10.332 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.289 -0.759 -12.175 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.034 -3.384 -7.541 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.154 -2.854 -12.368 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.666 -4.869 -8.633 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.223 -4.599 -11.013 1.00 0.58 H new ATOM 358 N VAL A1127 0.453 1.149 -5.596 1.00 0.19 N ATOM 359 CA VAL A1127 -0.196 1.241 -4.296 1.00 0.18 C ATOM 360 C VAL A1127 -1.663 1.600 -4.446 1.00 0.19 C ATOM 361 O VAL A1127 -2.000 2.588 -5.106 1.00 0.23 O ATOM 362 CB VAL A1127 0.495 2.292 -3.403 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.165 2.373 -2.033 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.972 1.979 -3.267 1.00 0.24 C ATOM 0 H VAL A1127 1.067 1.933 -5.817 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.113 0.262 -3.823 1.00 0.18 H new ATOM 0 HB VAL A1127 0.387 3.265 -3.882 1.00 0.21 H new ATOM 0 HG11 VAL A1127 0.345 3.122 -1.427 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.212 2.652 -2.150 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.100 1.403 -1.540 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.446 2.729 -2.634 1.00 0.24 H new ATOM 0 HG22 VAL A1127 2.095 0.994 -2.817 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.438 1.988 -4.252 1.00 0.24 H new ATOM 374 N CYS A1128 -2.526 0.781 -3.843 1.00 0.19 N ATOM 375 CA CYS A1128 -3.960 1.021 -3.869 1.00 0.26 C ATOM 376 C CYS A1128 -4.450 1.057 -5.317 1.00 0.27 C ATOM 377 O CYS A1128 -5.049 2.028 -5.788 1.00 0.37 O ATOM 378 CB CYS A1128 -4.266 2.318 -3.104 1.00 0.32 C ATOM 379 SG CYS A1128 -5.957 2.990 -3.285 1.00 0.58 S ATOM 0 H CYS A1128 -2.250 -0.056 -3.330 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.497 0.213 -3.373 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.080 2.142 -2.045 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -3.559 3.081 -3.429 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.342 2.869 -4.521 1.00 0.58 H new ATOM 384 N ASP A1129 -4.154 -0.019 -6.029 1.00 0.25 N ATOM 385 CA ASP A1129 -4.546 -0.151 -7.423 1.00 0.30 C ATOM 386 C ASP A1129 -5.393 -1.408 -7.607 1.00 0.37 C ATOM 387 O ASP A1129 -5.600 -1.874 -8.726 1.00 0.41 O ATOM 388 CB ASP A1129 -3.303 -0.207 -8.322 1.00 0.31 C ATOM 389 CG ASP A1129 -2.696 -1.593 -8.411 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.417 -2.202 -7.355 1.00 0.31 O ATOM 391 OD2 ASP A1129 -2.491 -2.076 -9.543 1.00 0.46 O ATOM 0 H ASP A1129 -3.640 -0.819 -5.661 1.00 0.25 H new ATOM 0 HA ASP A1129 -5.139 0.718 -7.708 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.570 0.131 -9.323 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.554 0.487 -7.940 1.00 0.31 H new ATOM 396 N THR A1130 -5.870 -1.942 -6.482 1.00 0.45 N ATOM 397 CA THR A1130 -6.685 -3.162 -6.428 1.00 0.56 C ATOM 398 C THR A1130 -5.952 -4.364 -7.027 1.00 0.61 C ATOM 399 O THR A1130 -6.568 -5.279 -7.578 1.00 0.73 O ATOM 400 CB THR A1130 -8.088 -2.995 -7.081 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.993 -2.632 -8.466 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.902 -1.944 -6.340 1.00 0.65 C ATOM 0 H THR A1130 -5.699 -1.533 -5.564 1.00 0.45 H new ATOM 0 HA THR A1130 -6.851 -3.353 -5.368 1.00 0.56 H new ATOM 0 HB THR A1130 -8.588 -3.961 -7.013 1.00 0.59 H new ATOM 0 HG1 THR A1130 -7.057 -2.675 -8.752 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.879 -1.842 -6.811 1.00 0.65 H new ATOM 0 HG22 THR A1130 -9.030 -2.249 -5.301 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.380 -0.988 -6.376 1.00 0.65 H new ATOM 410 N ASP A1131 -4.629 -4.352 -6.911 1.00 0.59 N ATOM 411 CA ASP A1131 -3.804 -5.480 -7.320 1.00 0.69 C ATOM 412 C ASP A1131 -2.859 -5.858 -6.189 1.00 0.67 C ATOM 413 O ASP A1131 -2.257 -4.986 -5.557 1.00 0.53 O ATOM 414 CB ASP A1131 -3.002 -5.142 -8.576 1.00 0.75 C ATOM 415 CG ASP A1131 -2.216 -6.327 -9.101 1.00 0.92 C ATOM 416 OD1 ASP A1131 -2.835 -7.294 -9.590 1.00 1.21 O ATOM 417 OD2 ASP A1131 -0.969 -6.303 -9.024 1.00 0.92 O ATOM 0 H ASP A1131 -4.102 -3.565 -6.533 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.457 -6.322 -7.548 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.681 -4.788 -9.352 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.316 -4.324 -8.356 1.00 0.75 H new ATOM 422 N ASN A1132 -2.736 -7.148 -5.926 1.00 0.94 N ATOM 423 CA ASN A1132 -1.928 -7.623 -4.810 1.00 1.00 C ATOM 424 C ASN A1132 -0.460 -7.740 -5.216 1.00 0.91 C ATOM 425 O ASN A1132 0.024 -8.817 -5.559 1.00 1.06 O ATOM 426 CB ASN A1132 -2.460 -8.965 -4.305 1.00 1.29 C ATOM 427 CG ASN A1132 -1.794 -9.410 -3.019 1.00 1.72 C ATOM 428 OD1 ASN A1132 -2.234 -9.063 -1.923 1.00 2.58 O ATOM 429 ND2 ASN A1132 -0.731 -10.184 -3.142 1.00 2.07 N ATOM 0 H ASN A1132 -3.184 -7.887 -6.468 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.996 -6.897 -4.000 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -3.535 -8.888 -4.145 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -2.305 -9.724 -5.071 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -0.243 -10.517 -2.310 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -0.398 -10.449 -4.069 1.00 2.07 H new ATOM 436 N ASP A1133 0.240 -6.617 -5.171 1.00 0.86 N ATOM 437 CA ASP A1133 1.646 -6.556 -5.560 1.00 0.77 C ATOM 438 C ASP A1133 2.555 -6.628 -4.340 1.00 0.78 C ATOM 439 O ASP A1133 3.664 -7.158 -4.421 1.00 1.28 O ATOM 440 CB ASP A1133 1.930 -5.274 -6.359 1.00 0.67 C ATOM 441 CG ASP A1133 0.911 -4.195 -6.089 1.00 0.58 C ATOM 442 OD1 ASP A1133 0.703 -3.829 -4.919 1.00 1.00 O ATOM 443 OD2 ASP A1133 0.339 -3.658 -7.045 1.00 1.09 O ATOM 0 H ASP A1133 -0.146 -5.724 -4.865 1.00 0.86 H new ATOM 0 HA ASP A1133 1.856 -7.418 -6.193 1.00 0.77 H new ATOM 0 HB2 ASP A1133 2.924 -4.904 -6.107 1.00 0.67 H new ATOM 0 HB3 ASP A1133 1.937 -5.506 -7.424 1.00 0.67 H new ATOM 448 N CYS A1134 2.082 -6.113 -3.211 1.00 0.76 N ATOM 449 CA CYS A1134 2.851 -6.150 -1.966 1.00 0.78 C ATOM 450 C CYS A1134 2.811 -7.520 -1.292 1.00 0.85 C ATOM 451 O CYS A1134 3.190 -7.645 -0.130 1.00 1.57 O ATOM 452 CB CYS A1134 2.345 -5.094 -0.980 1.00 0.82 C ATOM 453 SG CYS A1134 3.028 -3.429 -1.243 1.00 1.16 S ATOM 0 H CYS A1134 1.170 -5.664 -3.129 1.00 0.76 H new ATOM 0 HA CYS A1134 3.884 -5.937 -2.241 1.00 0.78 H new ATOM 0 HB2 CYS A1134 1.258 -5.042 -1.048 1.00 0.82 H new ATOM 0 HB3 CYS A1134 2.586 -5.416 0.033 1.00 0.82 H new ATOM 458 N GLY A1135 2.345 -8.540 -2.005 1.00 1.17 N ATOM 459 CA GLY A1135 2.314 -9.885 -1.453 1.00 1.22 C ATOM 460 C GLY A1135 1.171 -10.089 -0.477 1.00 1.18 C ATOM 461 O GLY A1135 0.252 -10.864 -0.738 1.00 1.68 O ATOM 0 H GLY A1135 1.987 -8.461 -2.957 1.00 1.17 H new ATOM 0 HA2 GLY A1135 2.225 -10.605 -2.266 1.00 1.22 H new ATOM 0 HA3 GLY A1135 3.258 -10.088 -0.948 1.00 1.22 H new ATOM 465 N ASP A1136 1.230 -9.399 0.649 1.00 1.02 N ATOM 466 CA ASP A1136 0.160 -9.445 1.637 1.00 1.11 C ATOM 467 C ASP A1136 -0.930 -8.439 1.289 1.00 0.93 C ATOM 468 O ASP A1136 -2.080 -8.578 1.697 1.00 1.35 O ATOM 469 CB ASP A1136 0.716 -9.173 3.034 1.00 1.44 C ATOM 470 CG ASP A1136 -0.365 -9.021 4.086 1.00 2.10 C ATOM 471 OD1 ASP A1136 -1.205 -9.935 4.225 1.00 2.85 O ATOM 472 OD2 ASP A1136 -0.376 -7.981 4.783 1.00 2.47 O ATOM 0 H ASP A1136 2.012 -8.796 0.905 1.00 1.02 H new ATOM 0 HA ASP A1136 -0.279 -10.443 1.628 1.00 1.11 H new ATOM 0 HB2 ASP A1136 1.380 -9.989 3.319 1.00 1.44 H new ATOM 0 HB3 ASP A1136 1.319 -8.266 3.008 1.00 1.44 H new ATOM 477 N GLY A1137 -0.563 -7.440 0.502 1.00 0.62 N ATOM 478 CA GLY A1137 -1.511 -6.412 0.121 1.00 0.49 C ATOM 479 C GLY A1137 -1.433 -5.215 1.040 1.00 0.36 C ATOM 480 O GLY A1137 -2.408 -4.490 1.219 1.00 0.36 O ATOM 0 H GLY A1137 0.375 -7.322 0.119 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.315 -6.098 -0.904 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.521 -6.822 0.141 1.00 0.49 H new ATOM 484 N SER A1138 -0.253 -5.002 1.607 1.00 0.32 N ATOM 485 CA SER A1138 -0.019 -3.904 2.534 1.00 0.28 C ATOM 486 C SER A1138 -0.009 -2.549 1.821 1.00 0.25 C ATOM 487 O SER A1138 0.164 -1.508 2.453 1.00 0.40 O ATOM 488 CB SER A1138 1.301 -4.149 3.260 1.00 0.33 C ATOM 489 OG SER A1138 2.236 -4.794 2.404 1.00 0.44 O ATOM 0 H SER A1138 0.567 -5.584 1.437 1.00 0.32 H new ATOM 0 HA SER A1138 -0.836 -3.870 3.255 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.712 -3.201 3.606 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.127 -4.763 4.144 1.00 0.33 H new ATOM 0 HG SER A1138 2.226 -5.759 2.577 1.00 0.44 H new ATOM 495 N ASP A1139 -0.193 -2.579 0.507 1.00 0.18 N ATOM 496 CA ASP A1139 -0.324 -1.365 -0.291 1.00 0.18 C ATOM 497 C ASP A1139 -1.799 -1.073 -0.543 1.00 0.20 C ATOM 498 O ASP A1139 -2.186 0.052 -0.861 1.00 0.29 O ATOM 499 CB ASP A1139 0.384 -1.536 -1.629 1.00 0.19 C ATOM 500 CG ASP A1139 -0.407 -2.409 -2.576 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.495 -3.636 -2.338 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.966 -1.866 -3.552 1.00 0.32 O ATOM 0 H ASP A1139 -0.256 -3.441 -0.034 1.00 0.18 H new ATOM 0 HA ASP A1139 0.130 -0.538 0.255 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.543 -0.558 -2.083 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.368 -1.976 -1.466 1.00 0.19 H new ATOM 507 N GLU A1140 -2.618 -2.110 -0.415 1.00 0.22 N ATOM 508 CA GLU A1140 -4.048 -1.998 -0.656 1.00 0.27 C ATOM 509 C GLU A1140 -4.793 -1.818 0.663 1.00 0.31 C ATOM 510 O GLU A1140 -5.902 -1.288 0.697 1.00 0.44 O ATOM 511 CB GLU A1140 -4.570 -3.254 -1.363 1.00 0.29 C ATOM 512 CG GLU A1140 -3.891 -3.564 -2.691 1.00 0.29 C ATOM 513 CD GLU A1140 -4.212 -2.559 -3.779 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.275 -1.908 -3.708 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.407 -2.425 -4.727 1.00 0.28 O ATOM 0 H GLU A1140 -2.311 -3.044 -0.143 1.00 0.22 H new ATOM 0 HA GLU A1140 -4.220 -1.129 -1.291 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.444 -4.108 -0.698 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.640 -3.139 -1.535 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.812 -3.594 -2.541 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.194 -4.557 -3.023 1.00 0.29 H new ATOM 522 N LYS A1141 -4.169 -2.262 1.753 1.00 0.30 N ATOM 523 CA LYS A1141 -4.776 -2.186 3.083 1.00 0.37 C ATOM 524 C LYS A1141 -5.009 -0.733 3.487 1.00 0.49 C ATOM 525 O LYS A1141 -5.836 -0.429 4.349 1.00 0.57 O ATOM 526 CB LYS A1141 -3.881 -2.873 4.117 1.00 0.47 C ATOM 527 CG LYS A1141 -2.619 -2.096 4.461 1.00 0.57 C ATOM 528 CD LYS A1141 -1.812 -2.805 5.534 1.00 0.76 C ATOM 529 CE LYS A1141 -0.530 -2.061 5.859 1.00 0.91 C ATOM 530 NZ LYS A1141 0.096 -2.563 7.109 1.00 1.55 N ATOM 0 H LYS A1141 -3.239 -2.680 1.742 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.737 -2.698 3.047 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.456 -3.034 5.029 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.598 -3.856 3.741 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.009 -1.973 3.566 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -2.886 -1.097 4.804 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -2.415 -2.902 6.437 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -1.572 -3.815 5.201 1.00 0.76 H new ATOM 0 HE2 LYS A1141 0.172 -2.168 5.032 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -0.743 -0.997 5.961 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 0.969 -2.031 7.298 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -0.564 -2.438 7.903 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 0.322 -3.573 7.003 1.00 1.55 H new ATOM 544 N ASN A1142 -4.254 0.151 2.863 1.00 0.60 N ATOM 545 CA ASN A1142 -4.359 1.578 3.105 1.00 0.81 C ATOM 546 C ASN A1142 -4.802 2.287 1.829 1.00 0.91 C ATOM 547 O ASN A1142 -4.377 3.401 1.532 1.00 1.44 O ATOM 548 CB ASN A1142 -3.017 2.131 3.614 1.00 1.07 C ATOM 549 CG ASN A1142 -1.846 1.838 2.687 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.835 0.840 1.972 1.00 2.05 O ATOM 551 ND2 ASN A1142 -0.843 2.697 2.712 1.00 1.92 N ATOM 0 H ASN A1142 -3.548 -0.101 2.171 1.00 0.60 H new ATOM 0 HA ASN A1142 -5.109 1.760 3.875 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -3.104 3.210 3.745 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -2.807 1.706 4.596 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -0.024 2.542 2.124 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -0.888 3.515 3.319 1.00 1.92 H new