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= -0.065 USER MOD Single : A1113 GLN : amide:sc= -1.37 K(o=-1.4,f=-8.5!) USER MOD Single : A1114 TYR OH : rot 180:sc= 0 USER MOD Single : A1115 THR OG1 : rot -64:sc= 0.683 USER MOD Single : A1118 ASN : amide:sc= -0.169 K(o=-0.17,f=-0.7) USER MOD Single : A1119 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A1120 GLN : amide:sc= -0.0431 K(o=-0.043,f=-0.6) USER MOD Single : A1123 SER OG : rot 180:sc= 0.444 USER MOD Single : A1124 LYS NZ :NH3+ 149:sc= 0.555 (180deg=0.132) USER MOD Single : A1125 ASN : amide:sc= -0.0108 K(o=-0.011,f=-0.98) USER MOD Single : A1128 CYS SG : rot -51:sc= -0.27 USER MOD Single : A1130 THR OG1 : rot 15:sc= 1.01 USER MOD Single : A1132 ASN : amide:sc= 0.367 K(o=0.37,f=-4.8!) USER MOD Single : A1138 SER OG : rot 65:sc= 0.34 USER MOD Single : A1141 LYS NZ :NH3+ 164:sc= -0.0186 (180deg=-0.236) USER MOD Single : A1142 ASN : amide:sc= 0.0753 X(o=0.075,f=0) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 13.309 1.855 0.273 1.00 0.72 N ATOM 81 CA CYS A1109 13.059 1.675 -1.150 1.00 0.49 C ATOM 82 C CYS A1109 13.271 2.981 -1.907 1.00 0.46 C ATOM 83 O CYS A1109 13.663 3.992 -1.321 1.00 0.62 O ATOM 84 CB CYS A1109 11.636 1.159 -1.379 1.00 0.33 C ATOM 85 SG CYS A1109 11.283 -0.438 -0.573 1.00 0.47 S ATOM 0 HA CYS A1109 13.767 0.938 -1.529 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.928 1.903 -1.013 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.466 1.058 -2.451 1.00 0.33 H new ATOM 90 N LEU A1110 13.015 2.951 -3.208 1.00 0.34 N ATOM 91 CA LEU A1110 13.130 4.134 -4.055 1.00 0.32 C ATOM 92 C LEU A1110 12.210 5.242 -3.550 1.00 0.29 C ATOM 93 O LEU A1110 11.283 4.974 -2.783 1.00 0.30 O ATOM 94 CB LEU A1110 12.728 3.763 -5.479 1.00 0.28 C ATOM 95 CG LEU A1110 13.416 4.516 -6.614 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.915 4.254 -6.607 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.800 4.100 -7.940 1.00 0.39 C ATOM 0 H LEU A1110 12.723 2.110 -3.706 1.00 0.34 H new ATOM 0 HA LEU A1110 14.160 4.491 -4.031 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.916 2.698 -5.617 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.653 3.912 -5.577 1.00 0.28 H new ATOM 0 HG LEU A1110 13.269 5.587 -6.473 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.384 4.801 -7.425 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.338 4.586 -5.659 1.00 0.52 H new ATOM 0 HD13 LEU A1110 15.098 3.187 -6.732 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.290 4.636 -8.753 1.00 0.39 H new ATOM 0 HD22 LEU A1110 12.932 3.027 -8.082 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.736 4.338 -7.937 1.00 0.39 H new ATOM 109 N ASP A1111 12.441 6.471 -3.980 1.00 0.35 N ATOM 110 CA ASP A1111 11.555 7.565 -3.606 1.00 0.38 C ATOM 111 C ASP A1111 10.146 7.288 -4.107 1.00 0.32 C ATOM 112 O ASP A1111 9.178 7.377 -3.355 1.00 0.42 O ATOM 113 CB ASP A1111 12.050 8.894 -4.170 1.00 0.51 C ATOM 114 CG ASP A1111 11.151 10.049 -3.777 1.00 1.37 C ATOM 115 OD1 ASP A1111 11.208 10.479 -2.605 1.00 1.53 O ATOM 116 OD2 ASP A1111 10.384 10.532 -4.638 1.00 2.32 O ATOM 0 H ASP A1111 13.222 6.736 -4.580 1.00 0.35 H new ATOM 0 HA ASP A1111 11.548 7.636 -2.518 1.00 0.38 H new ATOM 0 HB2 ASP A1111 13.062 9.085 -3.813 1.00 0.51 H new ATOM 0 HB3 ASP A1111 12.103 8.829 -5.257 1.00 0.51 H new ATOM 121 N THR A1112 10.048 6.905 -5.372 1.00 0.28 N ATOM 122 CA THR A1112 8.763 6.618 -5.989 1.00 0.31 C ATOM 123 C THR A1112 8.288 5.207 -5.666 1.00 0.24 C ATOM 124 O THR A1112 7.192 4.805 -6.063 1.00 0.30 O ATOM 125 CB THR A1112 8.836 6.787 -7.513 1.00 0.42 C ATOM 126 OG1 THR A1112 9.976 6.081 -8.025 1.00 0.45 O ATOM 127 CG2 THR A1112 8.927 8.255 -7.887 1.00 0.52 C ATOM 0 H THR A1112 10.848 6.786 -5.993 1.00 0.28 H new ATOM 0 HA THR A1112 8.049 7.331 -5.578 1.00 0.31 H new ATOM 0 HB THR A1112 7.927 6.375 -7.952 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.018 6.190 -8.998 1.00 0.45 H new ATOM 0 HG21 THR A1112 8.978 8.352 -8.972 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.047 8.780 -7.517 1.00 0.52 H new ATOM 0 HG23 THR A1112 9.822 8.689 -7.442 1.00 0.52 H new ATOM 135 N GLN A1113 9.111 4.448 -4.954 1.00 0.18 N ATOM 136 CA GLN A1113 8.728 3.115 -4.552 1.00 0.17 C ATOM 137 C GLN A1113 8.059 3.113 -3.193 1.00 0.17 C ATOM 138 O GLN A1113 8.306 3.978 -2.352 1.00 0.23 O ATOM 139 CB GLN A1113 9.927 2.177 -4.531 1.00 0.17 C ATOM 140 CG GLN A1113 10.324 1.685 -5.907 1.00 0.23 C ATOM 141 CD GLN A1113 11.399 0.619 -5.860 1.00 0.35 C ATOM 142 OE1 GLN A1113 12.218 0.583 -4.937 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.415 -0.246 -6.858 1.00 0.67 N ATOM 0 H GLN A1113 10.040 4.736 -4.648 1.00 0.18 H new ATOM 0 HA GLN A1113 8.013 2.757 -5.292 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.774 2.691 -4.078 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.698 1.320 -3.898 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.445 1.286 -6.413 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.679 2.527 -6.501 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.719 -0.180 -7.601 1.00 0.67 H new ATOM 0 HE22 GLN A1113 12.123 -0.980 -6.886 1.00 0.67 H new ATOM 152 N TYR A1114 7.212 2.126 -3.002 1.00 0.15 N ATOM 153 CA TYR A1114 6.514 1.931 -1.749 1.00 0.16 C ATOM 154 C TYR A1114 7.190 0.815 -0.977 1.00 0.15 C ATOM 155 O TYR A1114 7.721 -0.124 -1.571 1.00 0.15 O ATOM 156 CB TYR A1114 5.052 1.571 -2.009 1.00 0.18 C ATOM 157 CG TYR A1114 4.212 1.393 -0.761 1.00 0.22 C ATOM 158 CD1 TYR A1114 3.729 2.488 -0.056 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.892 0.122 -0.298 1.00 0.21 C ATOM 160 CE1 TYR A1114 2.954 2.320 1.077 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.119 -0.053 0.832 1.00 0.26 C ATOM 162 CZ TYR A1114 2.653 1.048 1.516 1.00 0.34 C ATOM 163 OH TYR A1114 1.884 0.876 2.646 1.00 0.41 O ATOM 0 H TYR A1114 6.986 1.432 -3.715 1.00 0.15 H new ATOM 0 HA TYR A1114 6.546 2.853 -1.169 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.604 2.351 -2.624 1.00 0.18 H new ATOM 0 HB3 TYR A1114 5.017 0.649 -2.589 1.00 0.18 H new ATOM 0 HD1 TYR A1114 3.962 3.486 -0.398 1.00 0.33 H new ATOM 0 HD2 TYR A1114 4.255 -0.744 -0.832 1.00 0.21 H new ATOM 0 HE1 TYR A1114 2.586 3.181 1.615 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.881 -1.048 1.178 1.00 0.26 H new ATOM 0 HH TYR A1114 1.764 -0.081 2.818 1.00 0.41 H new ATOM 173 N THR A1115 7.159 0.919 0.332 1.00 0.18 N ATOM 174 CA THR A1115 7.763 -0.082 1.188 1.00 0.20 C ATOM 175 C THR A1115 6.678 -0.839 1.937 1.00 0.23 C ATOM 176 O THR A1115 6.064 -0.307 2.864 1.00 0.31 O ATOM 177 CB THR A1115 8.738 0.553 2.199 1.00 0.26 C ATOM 178 OG1 THR A1115 9.571 1.510 1.530 1.00 0.30 O ATOM 179 CG2 THR A1115 9.609 -0.513 2.854 1.00 0.27 C ATOM 0 H THR A1115 6.719 1.692 0.832 1.00 0.18 H new ATOM 0 HA THR A1115 8.327 -0.768 0.556 1.00 0.20 H new ATOM 0 HB THR A1115 8.156 1.050 2.975 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.135 1.050 0.873 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.289 -0.042 3.564 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.976 -1.228 3.379 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.186 -1.032 2.089 1.00 0.27 H new ATOM 187 N CYS A1116 6.419 -2.067 1.507 1.00 0.26 N ATOM 188 CA CYS A1116 5.414 -2.906 2.144 1.00 0.34 C ATOM 189 C CYS A1116 5.742 -3.150 3.611 1.00 0.40 C ATOM 190 O CYS A1116 6.894 -2.993 4.022 1.00 0.37 O ATOM 191 CB CYS A1116 5.303 -4.242 1.420 1.00 0.45 C ATOM 192 SG CYS A1116 4.753 -4.104 -0.307 1.00 0.65 S ATOM 0 H CYS A1116 6.893 -2.505 0.717 1.00 0.26 H new ATOM 0 HA CYS A1116 4.462 -2.379 2.086 1.00 0.34 H new ATOM 0 HB2 CYS A1116 6.274 -4.738 1.443 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.606 -4.881 1.963 1.00 0.45 H new ATOM 197 N ASP A1117 4.744 -3.540 4.391 1.00 0.56 N ATOM 198 CA ASP A1117 4.942 -3.786 5.818 1.00 0.69 C ATOM 199 C ASP A1117 6.042 -4.823 6.035 1.00 0.65 C ATOM 200 O ASP A1117 6.937 -4.631 6.857 1.00 0.71 O ATOM 201 CB ASP A1117 3.635 -4.247 6.465 1.00 0.93 C ATOM 202 CG ASP A1117 3.769 -4.454 7.963 1.00 1.83 C ATOM 203 OD1 ASP A1117 4.123 -5.576 8.381 1.00 2.09 O ATOM 204 OD2 ASP A1117 3.532 -3.500 8.731 1.00 2.62 O ATOM 0 H ASP A1117 3.790 -3.693 4.064 1.00 0.56 H new ATOM 0 HA ASP A1117 5.252 -2.854 6.290 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.857 -3.508 6.272 1.00 0.93 H new ATOM 0 HB3 ASP A1117 3.312 -5.179 6.000 1.00 0.93 H new ATOM 209 N ASN A1118 6.001 -5.895 5.248 1.00 0.69 N ATOM 210 CA ASN A1118 7.000 -6.958 5.345 1.00 0.75 C ATOM 211 C ASN A1118 8.262 -6.614 4.557 1.00 0.59 C ATOM 212 O ASN A1118 9.087 -7.485 4.277 1.00 0.65 O ATOM 213 CB ASN A1118 6.436 -8.292 4.842 1.00 0.98 C ATOM 214 CG ASN A1118 5.278 -8.803 5.675 1.00 1.77 C ATOM 215 OD1 ASN A1118 5.175 -8.515 6.865 1.00 2.75 O ATOM 216 ND2 ASN A1118 4.407 -9.582 5.055 1.00 2.02 N ATOM 0 H ASN A1118 5.288 -6.051 4.536 1.00 0.69 H new ATOM 0 HA ASN A1118 7.260 -7.053 6.399 1.00 0.75 H new ATOM 0 HB2 ASN A1118 6.108 -8.174 3.809 1.00 0.98 H new ATOM 0 HB3 ASN A1118 7.231 -9.038 4.841 1.00 0.98 H new ATOM 0 HD21 ASN A1118 3.613 -9.968 5.567 1.00 2.02 H new ATOM 0 HD22 ASN A1118 4.529 -9.797 4.065 1.00 2.02 H new ATOM 223 N HIS A1119 8.401 -5.333 4.212 1.00 0.46 N ATOM 224 CA HIS A1119 9.558 -4.820 3.474 1.00 0.41 C ATOM 225 C HIS A1119 9.619 -5.369 2.052 1.00 0.44 C ATOM 226 O HIS A1119 10.309 -6.349 1.773 1.00 0.79 O ATOM 227 CB HIS A1119 10.866 -5.108 4.222 1.00 0.51 C ATOM 228 CG HIS A1119 11.043 -4.268 5.449 1.00 0.63 C ATOM 229 ND1 HIS A1119 10.783 -4.723 6.723 1.00 0.94 N ATOM 230 CD2 HIS A1119 11.451 -2.985 5.587 1.00 0.78 C ATOM 231 CE1 HIS A1119 11.022 -3.756 7.588 1.00 1.05 C ATOM 232 NE2 HIS A1119 11.429 -2.690 6.925 1.00 0.93 N ATOM 0 H HIS A1119 7.710 -4.617 4.438 1.00 0.46 H new ATOM 0 HA HIS A1119 9.434 -3.739 3.403 1.00 0.41 H new ATOM 0 HB2 HIS A1119 10.891 -6.161 4.504 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.706 -4.938 3.549 1.00 0.51 H new ATOM 0 HD2 HIS A1119 11.741 -2.317 4.790 1.00 0.78 H new ATOM 0 HE1 HIS A1119 10.904 -3.825 8.659 1.00 1.05 H new ATOM 0 HE2 HIS A1119 11.685 -1.794 7.340 1.00 0.93 H new ATOM 241 N GLN A1120 8.883 -4.724 1.160 1.00 0.40 N ATOM 242 CA GLN A1120 8.905 -5.050 -0.259 1.00 0.38 C ATOM 243 C GLN A1120 8.796 -3.763 -1.063 1.00 0.29 C ATOM 244 O GLN A1120 7.939 -2.928 -0.776 1.00 0.39 O ATOM 245 CB GLN A1120 7.753 -5.996 -0.617 1.00 0.49 C ATOM 246 CG GLN A1120 7.705 -6.388 -2.087 1.00 0.50 C ATOM 247 CD GLN A1120 8.917 -7.186 -2.528 1.00 1.05 C ATOM 248 OE1 GLN A1120 9.510 -7.926 -1.741 1.00 1.91 O ATOM 249 NE2 GLN A1120 9.289 -7.045 -3.791 1.00 1.51 N ATOM 0 H GLN A1120 8.253 -3.959 1.399 1.00 0.40 H new ATOM 0 HA GLN A1120 9.841 -5.556 -0.496 1.00 0.38 H new ATOM 0 HB2 GLN A1120 7.838 -6.900 -0.014 1.00 0.49 H new ATOM 0 HB3 GLN A1120 6.810 -5.521 -0.348 1.00 0.49 H new ATOM 0 HG2 GLN A1120 6.804 -6.974 -2.272 1.00 0.50 H new ATOM 0 HG3 GLN A1120 7.629 -5.487 -2.695 1.00 0.50 H new ATOM 0 HE21 GLN A1120 8.770 -6.422 -4.409 1.00 1.51 H new ATOM 0 HE22 GLN A1120 10.095 -7.560 -4.146 1.00 1.51 H new ATOM 258 N CYS A1121 9.669 -3.595 -2.043 1.00 0.21 N ATOM 259 CA CYS A1121 9.697 -2.372 -2.833 1.00 0.21 C ATOM 260 C CYS A1121 8.880 -2.521 -4.112 1.00 0.20 C ATOM 261 O CYS A1121 9.241 -3.283 -5.008 1.00 0.34 O ATOM 262 CB CYS A1121 11.138 -1.998 -3.184 1.00 0.34 C ATOM 263 SG CYS A1121 12.236 -1.795 -1.742 1.00 0.42 S ATOM 0 H CYS A1121 10.367 -4.288 -2.311 1.00 0.21 H new ATOM 0 HA CYS A1121 9.254 -1.579 -2.231 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.552 -2.768 -3.835 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.131 -1.069 -3.754 1.00 0.34 H new ATOM 268 N ILE A1122 7.769 -1.804 -4.178 1.00 0.15 N ATOM 269 CA ILE A1122 6.963 -1.733 -5.392 1.00 0.14 C ATOM 270 C ILE A1122 6.795 -0.277 -5.794 1.00 0.14 C ATOM 271 O ILE A1122 7.348 0.599 -5.151 1.00 0.18 O ATOM 272 CB ILE A1122 5.570 -2.366 -5.209 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.806 -1.651 -4.095 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.695 -3.852 -4.910 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.352 -2.040 -4.013 1.00 0.17 C ATOM 0 H ILE A1122 7.401 -1.258 -3.399 1.00 0.15 H new ATOM 0 HA ILE A1122 7.484 -2.296 -6.166 1.00 0.14 H new ATOM 0 HB ILE A1122 5.010 -2.253 -6.137 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.286 -1.868 -3.140 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.877 -0.574 -4.250 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.702 -4.283 -4.784 1.00 0.19 H new ATOM 0 HG22 ILE A1122 6.203 -4.348 -5.737 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.270 -3.992 -3.995 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.874 -1.493 -3.200 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.857 -1.798 -4.953 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.272 -3.111 -3.826 1.00 0.17 H new ATOM 287 N SER A1123 6.039 -0.012 -6.841 1.00 0.16 N ATOM 288 CA SER A1123 5.756 1.361 -7.230 1.00 0.17 C ATOM 289 C SER A1123 4.669 1.952 -6.337 1.00 0.15 C ATOM 290 O SER A1123 3.733 1.258 -5.940 1.00 0.17 O ATOM 291 CB SER A1123 5.314 1.418 -8.694 1.00 0.24 C ATOM 292 OG SER A1123 4.873 2.721 -9.045 1.00 0.33 O ATOM 0 H SER A1123 5.611 -0.721 -7.436 1.00 0.16 H new ATOM 0 HA SER A1123 6.667 1.947 -7.112 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.143 1.125 -9.339 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.510 0.701 -8.863 1.00 0.24 H new ATOM 0 HG SER A1123 4.598 2.731 -9.986 1.00 0.33 H new ATOM 298 N LYS A1124 4.798 3.240 -6.019 1.00 0.17 N ATOM 299 CA LYS A1124 3.763 3.945 -5.273 1.00 0.19 C ATOM 300 C LYS A1124 2.502 4.081 -6.115 1.00 0.22 C ATOM 301 O LYS A1124 1.424 4.366 -5.596 1.00 0.25 O ATOM 302 CB LYS A1124 4.242 5.329 -4.830 1.00 0.23 C ATOM 303 CG LYS A1124 5.200 5.298 -3.652 1.00 0.25 C ATOM 304 CD LYS A1124 5.635 6.698 -3.255 1.00 0.25 C ATOM 305 CE LYS A1124 6.511 6.676 -2.016 1.00 0.30 C ATOM 306 NZ LYS A1124 6.980 8.035 -1.642 1.00 1.24 N ATOM 0 H LYS A1124 5.606 3.812 -6.266 1.00 0.17 H new ATOM 0 HA LYS A1124 3.539 3.359 -4.382 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.731 5.820 -5.671 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.376 5.936 -4.566 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.720 4.810 -2.804 1.00 0.25 H new ATOM 0 HG3 LYS A1124 6.076 4.702 -3.909 1.00 0.25 H new ATOM 0 HD2 LYS A1124 6.180 7.159 -4.079 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.756 7.315 -3.070 1.00 0.25 H new ATOM 0 HE2 LYS A1124 5.953 6.244 -1.185 1.00 0.30 H new ATOM 0 HE3 LYS A1124 7.372 6.031 -2.192 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 7.097 8.090 -0.610 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 7.891 8.227 -2.104 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 6.280 8.740 -1.949 1.00 1.24 H new ATOM 320 N ASN A1125 2.642 3.867 -7.420 1.00 0.24 N ATOM 321 CA ASN A1125 1.497 3.895 -8.320 1.00 0.28 C ATOM 322 C ASN A1125 0.704 2.601 -8.177 1.00 0.26 C ATOM 323 O ASN A1125 -0.462 2.518 -8.560 1.00 0.32 O ATOM 324 CB ASN A1125 1.961 4.069 -9.769 1.00 0.36 C ATOM 325 CG ASN A1125 0.820 4.367 -10.724 1.00 1.03 C ATOM 326 OD1 ASN A1125 -0.186 4.963 -10.345 1.00 1.75 O ATOM 327 ND2 ASN A1125 0.977 3.962 -11.973 1.00 1.69 N ATOM 0 H ASN A1125 3.534 3.673 -7.875 1.00 0.24 H new ATOM 0 HA ASN A1125 0.860 4.740 -8.057 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.689 4.879 -9.817 1.00 0.36 H new ATOM 0 HB3 ASN A1125 2.471 3.162 -10.093 1.00 0.36 H new ATOM 0 HD21 ASN A1125 0.247 4.141 -12.663 1.00 1.69 H new ATOM 0 HD22 ASN A1125 1.828 3.470 -12.247 1.00 1.69 H new ATOM 334 N TRP A1126 1.348 1.596 -7.595 1.00 0.22 N ATOM 335 CA TRP A1126 0.740 0.285 -7.424 1.00 0.22 C ATOM 336 C TRP A1126 -0.014 0.211 -6.104 1.00 0.20 C ATOM 337 O TRP A1126 -0.712 -0.759 -5.825 1.00 0.26 O ATOM 338 CB TRP A1126 1.807 -0.811 -7.473 1.00 0.25 C ATOM 339 CG TRP A1126 2.480 -0.952 -8.806 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.286 -0.181 -9.917 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.459 -1.934 -9.168 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.081 -0.626 -10.945 1.00 0.45 N ATOM 343 CE2 TRP A1126 3.808 -1.701 -10.511 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.071 -2.989 -8.489 1.00 0.44 C ATOM 345 CZ2 TRP A1126 4.743 -2.483 -11.183 1.00 0.54 C ATOM 346 CZ3 TRP A1126 4.999 -3.765 -9.155 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.327 -3.509 -10.492 1.00 0.58 C ATOM 0 H TRP A1126 2.298 1.667 -7.232 1.00 0.22 H new ATOM 0 HA TRP A1126 0.035 0.130 -8.241 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.563 -0.601 -6.717 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.347 -1.763 -7.208 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.607 0.656 -9.978 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.123 -0.221 -11.880 1.00 0.45 H new ATOM 0 HE3 TRP A1126 3.822 -3.195 -7.458 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 4.998 -2.287 -12.214 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 5.479 -4.582 -8.637 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.055 -4.134 -10.987 1.00 0.58 H new ATOM 358 N VAL A1127 0.137 1.237 -5.294 1.00 0.19 N ATOM 359 CA VAL A1127 -0.546 1.305 -4.011 1.00 0.18 C ATOM 360 C VAL A1127 -2.039 1.528 -4.208 1.00 0.19 C ATOM 361 O VAL A1127 -2.461 2.591 -4.672 1.00 0.23 O ATOM 362 CB VAL A1127 0.042 2.428 -3.128 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.686 2.525 -1.796 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.527 2.200 -2.909 1.00 0.24 C ATOM 0 H VAL A1127 0.729 2.042 -5.499 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.395 0.352 -3.504 1.00 0.18 H new ATOM 0 HB VAL A1127 -0.096 3.375 -3.650 1.00 0.21 H new ATOM 0 HG11 VAL A1127 -0.247 3.325 -1.199 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.740 2.740 -1.972 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.593 1.580 -1.261 1.00 0.24 H new ATOM 0 HG21 VAL A1127 1.930 2.998 -2.285 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.679 1.241 -2.414 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.040 2.197 -3.871 1.00 0.24 H new ATOM 374 N CYS A1128 -2.824 0.505 -3.876 1.00 0.19 N ATOM 375 CA CYS A1128 -4.278 0.563 -4.000 1.00 0.26 C ATOM 376 C CYS A1128 -4.670 0.695 -5.468 1.00 0.27 C ATOM 377 O CYS A1128 -5.497 1.527 -5.845 1.00 0.37 O ATOM 378 CB CYS A1128 -4.840 1.730 -3.181 1.00 0.32 C ATOM 379 SG CYS A1128 -6.659 1.817 -3.123 1.00 0.58 S ATOM 0 H CYS A1128 -2.472 -0.382 -3.516 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.703 -0.361 -3.608 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.461 1.656 -2.162 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.459 2.663 -3.596 1.00 0.32 H new ATOM 0 HG CYS A1128 -7.135 1.756 -4.331 1.00 0.58 H new ATOM 384 N ASP A1129 -4.061 -0.134 -6.298 1.00 0.25 N ATOM 385 CA ASP A1129 -4.306 -0.093 -7.734 1.00 0.30 C ATOM 386 C ASP A1129 -5.095 -1.321 -8.176 1.00 0.37 C ATOM 387 O ASP A1129 -5.120 -1.661 -9.359 1.00 0.41 O ATOM 388 CB ASP A1129 -2.982 -0.013 -8.501 1.00 0.31 C ATOM 389 CG ASP A1129 -2.259 -1.345 -8.584 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.210 -2.076 -7.564 1.00 0.31 O ATOM 391 OD2 ASP A1129 -1.730 -1.661 -9.671 1.00 0.46 O ATOM 0 H ASP A1129 -3.392 -0.846 -6.004 1.00 0.25 H new ATOM 0 HA ASP A1129 -4.893 0.798 -7.956 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.175 0.352 -9.510 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.332 0.716 -8.017 1.00 0.31 H new ATOM 396 N THR A1130 -5.736 -1.970 -7.206 1.00 0.45 N ATOM 397 CA THR A1130 -6.505 -3.196 -7.421 1.00 0.56 C ATOM 398 C THR A1130 -5.673 -4.255 -8.136 1.00 0.61 C ATOM 399 O THR A1130 -6.146 -4.926 -9.053 1.00 0.73 O ATOM 400 CB THR A1130 -7.844 -2.958 -8.177 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.632 -2.333 -9.451 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.782 -2.099 -7.349 1.00 0.65 C ATOM 0 H THR A1130 -5.736 -1.656 -6.236 1.00 0.45 H new ATOM 0 HA THR A1130 -6.764 -3.561 -6.427 1.00 0.56 H new ATOM 0 HB THR A1130 -8.294 -3.937 -8.343 1.00 0.59 H new ATOM 0 HG1 THR A1130 -6.684 -2.397 -9.693 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.712 -1.945 -7.896 1.00 0.65 H new ATOM 0 HG22 THR A1130 -8.995 -2.599 -6.404 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.313 -1.135 -7.151 1.00 0.65 H new ATOM 410 N ASP A1131 -4.419 -4.385 -7.726 1.00 0.59 N ATOM 411 CA ASP A1131 -3.543 -5.417 -8.257 1.00 0.69 C ATOM 412 C ASP A1131 -2.711 -6.015 -7.132 1.00 0.67 C ATOM 413 O ASP A1131 -2.338 -5.309 -6.182 1.00 0.53 O ATOM 414 CB ASP A1131 -2.637 -4.844 -9.343 1.00 0.75 C ATOM 415 CG ASP A1131 -1.940 -5.923 -10.150 1.00 0.92 C ATOM 416 OD1 ASP A1131 -0.904 -6.446 -9.694 1.00 0.92 O ATOM 417 OD2 ASP A1131 -2.427 -6.257 -11.251 1.00 1.21 O ATOM 0 H ASP A1131 -3.985 -3.785 -7.024 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.153 -6.202 -8.703 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.229 -4.220 -10.013 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -1.889 -4.198 -8.883 1.00 0.75 H new ATOM 422 N ASN A1132 -2.406 -7.302 -7.259 1.00 0.94 N ATOM 423 CA ASN A1132 -1.774 -8.074 -6.191 1.00 1.00 C ATOM 424 C ASN A1132 -0.249 -7.962 -6.205 1.00 0.91 C ATOM 425 O ASN A1132 0.454 -8.931 -5.910 1.00 1.06 O ATOM 426 CB ASN A1132 -2.180 -9.554 -6.277 1.00 1.29 C ATOM 427 CG ASN A1132 -1.754 -10.221 -7.577 1.00 1.72 C ATOM 428 OD1 ASN A1132 -1.738 -9.598 -8.640 1.00 2.58 O ATOM 429 ND2 ASN A1132 -1.394 -11.493 -7.499 1.00 2.07 N ATOM 0 H ASN A1132 -2.589 -7.841 -8.105 1.00 0.94 H new ATOM 0 HA ASN A1132 -2.129 -7.648 -5.253 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -1.740 -10.094 -5.439 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -3.262 -9.633 -6.174 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -1.091 -11.989 -8.337 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -1.420 -11.976 -6.601 1.00 2.07 H new ATOM 436 N ASP A1133 0.259 -6.788 -6.547 1.00 0.86 N ATOM 437 CA ASP A1133 1.679 -6.488 -6.373 1.00 0.77 C ATOM 438 C ASP A1133 2.034 -6.541 -4.896 1.00 0.78 C ATOM 439 O ASP A1133 1.141 -6.618 -4.049 1.00 1.28 O ATOM 440 CB ASP A1133 2.019 -5.107 -6.933 1.00 0.67 C ATOM 441 CG ASP A1133 0.939 -4.106 -6.629 1.00 0.58 C ATOM 442 OD1 ASP A1133 -0.050 -4.030 -7.366 1.00 1.09 O ATOM 443 OD2 ASP A1133 1.082 -3.347 -5.656 1.00 1.00 O ATOM 0 H ASP A1133 -0.287 -6.025 -6.947 1.00 0.86 H new ATOM 0 HA ASP A1133 2.258 -7.233 -6.919 1.00 0.77 H new ATOM 0 HB2 ASP A1133 2.963 -4.764 -6.510 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.159 -5.175 -8.012 1.00 0.67 H new ATOM 448 N CYS A1134 3.330 -6.502 -4.600 1.00 0.76 N ATOM 449 CA CYS A1134 3.820 -6.613 -3.228 1.00 0.78 C ATOM 450 C CYS A1134 3.680 -8.054 -2.733 1.00 0.85 C ATOM 451 O CYS A1134 2.843 -8.816 -3.220 1.00 1.57 O ATOM 452 CB CYS A1134 3.074 -5.639 -2.300 1.00 0.82 C ATOM 453 SG CYS A1134 3.566 -5.729 -0.549 1.00 1.16 S ATOM 0 H CYS A1134 4.066 -6.393 -5.298 1.00 0.76 H new ATOM 0 HA CYS A1134 4.876 -6.344 -3.214 1.00 0.78 H new ATOM 0 HB2 CYS A1134 3.236 -4.622 -2.657 1.00 0.82 H new ATOM 0 HB3 CYS A1134 2.004 -5.836 -2.373 1.00 0.82 H new ATOM 458 N GLY A1135 4.515 -8.435 -1.779 1.00 1.17 N ATOM 459 CA GLY A1135 4.483 -9.791 -1.271 1.00 1.22 C ATOM 460 C GLY A1135 3.642 -9.912 -0.021 1.00 1.18 C ATOM 461 O GLY A1135 3.913 -10.749 0.838 1.00 1.68 O ATOM 0 H GLY A1135 5.214 -7.830 -1.347 1.00 1.17 H new ATOM 0 HA2 GLY A1135 4.087 -10.456 -2.039 1.00 1.22 H new ATOM 0 HA3 GLY A1135 5.499 -10.121 -1.057 1.00 1.22 H new ATOM 465 N ASP A1136 2.623 -9.070 0.083 1.00 1.02 N ATOM 466 CA ASP A1136 1.759 -9.061 1.256 1.00 1.11 C ATOM 467 C ASP A1136 0.408 -8.434 0.942 1.00 0.93 C ATOM 468 O ASP A1136 -0.638 -8.985 1.286 1.00 1.35 O ATOM 469 CB ASP A1136 2.421 -8.313 2.411 1.00 1.44 C ATOM 470 CG ASP A1136 1.487 -8.123 3.589 1.00 2.10 C ATOM 471 OD1 ASP A1136 1.257 -9.102 4.327 1.00 2.47 O ATOM 472 OD2 ASP A1136 0.988 -6.996 3.788 1.00 2.85 O ATOM 0 H ASP A1136 2.374 -8.385 -0.630 1.00 1.02 H new ATOM 0 HA ASP A1136 1.598 -10.098 1.551 1.00 1.11 H new ATOM 0 HB2 ASP A1136 3.305 -8.862 2.737 1.00 1.44 H new ATOM 0 HB3 ASP A1136 2.762 -7.339 2.061 1.00 1.44 H new ATOM 477 N GLY A1137 0.441 -7.284 0.280 1.00 0.62 N ATOM 478 CA GLY A1137 -0.785 -6.593 -0.065 1.00 0.49 C ATOM 479 C GLY A1137 -1.024 -5.387 0.818 1.00 0.36 C ATOM 480 O GLY A1137 -2.104 -4.796 0.800 1.00 0.36 O ATOM 0 H GLY A1137 1.296 -6.818 -0.024 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -0.742 -6.276 -1.107 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -1.626 -7.280 0.025 1.00 0.49 H new ATOM 484 N SER A1138 -0.005 -5.013 1.589 1.00 0.32 N ATOM 485 CA SER A1138 -0.095 -3.872 2.491 1.00 0.28 C ATOM 486 C SER A1138 -0.271 -2.571 1.711 1.00 0.25 C ATOM 487 O SER A1138 -0.672 -1.548 2.264 1.00 0.40 O ATOM 488 CB SER A1138 1.158 -3.810 3.375 1.00 0.33 C ATOM 489 OG SER A1138 2.341 -3.748 2.590 1.00 0.44 O ATOM 0 H SER A1138 0.897 -5.489 1.605 1.00 0.32 H new ATOM 0 HA SER A1138 -0.971 -3.998 3.127 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.104 -2.937 4.025 1.00 0.33 H new ATOM 0 HB3 SER A1138 1.193 -4.687 4.021 1.00 0.33 H new ATOM 0 HG SER A1138 2.355 -2.909 2.084 1.00 0.44 H new ATOM 495 N ASP A1139 0.015 -2.631 0.420 1.00 0.18 N ATOM 496 CA ASP A1139 -0.151 -1.487 -0.462 1.00 0.18 C ATOM 497 C ASP A1139 -1.634 -1.249 -0.734 1.00 0.20 C ATOM 498 O ASP A1139 -2.084 -0.111 -0.854 1.00 0.29 O ATOM 499 CB ASP A1139 0.579 -1.738 -1.779 1.00 0.19 C ATOM 500 CG ASP A1139 -0.073 -2.842 -2.585 1.00 0.26 C ATOM 501 OD1 ASP A1139 0.059 -4.020 -2.194 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.754 -2.528 -3.586 1.00 0.32 O ATOM 0 H ASP A1139 0.367 -3.469 -0.044 1.00 0.18 H new ATOM 0 HA ASP A1139 0.270 -0.605 0.020 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.594 -0.820 -2.366 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.616 -2.002 -1.574 1.00 0.19 H new ATOM 507 N GLU A1140 -2.391 -2.336 -0.810 1.00 0.22 N ATOM 508 CA GLU A1140 -3.816 -2.257 -1.082 1.00 0.27 C ATOM 509 C GLU A1140 -4.575 -1.928 0.196 1.00 0.31 C ATOM 510 O GLU A1140 -5.633 -1.298 0.158 1.00 0.44 O ATOM 511 CB GLU A1140 -4.326 -3.582 -1.664 1.00 0.29 C ATOM 512 CG GLU A1140 -3.700 -3.966 -3.000 1.00 0.29 C ATOM 513 CD GLU A1140 -4.132 -3.066 -4.145 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.349 -2.952 -4.389 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.259 -2.476 -4.815 1.00 0.28 O ATOM 0 H GLU A1140 -2.038 -3.285 -0.686 1.00 0.22 H new ATOM 0 HA GLU A1140 -3.985 -1.466 -1.812 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.134 -4.378 -0.945 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.407 -3.518 -1.788 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.614 -3.931 -2.909 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -3.967 -4.996 -3.236 1.00 0.29 H new ATOM 522 N LYS A1141 -4.022 -2.352 1.331 1.00 0.30 N ATOM 523 CA LYS A1141 -4.676 -2.155 2.621 1.00 0.37 C ATOM 524 C LYS A1141 -4.575 -0.696 3.066 1.00 0.49 C ATOM 525 O LYS A1141 -5.471 -0.178 3.733 1.00 0.57 O ATOM 526 CB LYS A1141 -4.067 -3.080 3.685 1.00 0.47 C ATOM 527 CG LYS A1141 -2.846 -2.509 4.391 1.00 0.57 C ATOM 528 CD LYS A1141 -2.317 -3.454 5.450 1.00 0.76 C ATOM 529 CE LYS A1141 -1.231 -2.789 6.278 1.00 0.91 C ATOM 530 NZ LYS A1141 -1.774 -1.704 7.138 1.00 1.55 N ATOM 0 H LYS A1141 -3.124 -2.833 1.382 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.730 -2.406 2.505 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.829 -3.307 4.430 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -3.791 -4.023 3.214 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.064 -2.308 3.659 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -3.105 -1.555 4.851 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -3.133 -3.771 6.100 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -1.920 -4.352 4.976 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.742 -3.537 6.903 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -0.469 -2.379 5.615 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 -1.078 -1.461 7.872 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.970 -0.865 6.556 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -2.654 -2.026 7.589 1.00 1.55 H new ATOM 544 N ASN A1142 -3.485 -0.035 2.684 1.00 0.60 N ATOM 545 CA ASN A1142 -3.274 1.366 3.042 1.00 0.81 C ATOM 546 C ASN A1142 -4.036 2.260 2.071 1.00 0.91 C ATOM 547 O ASN A1142 -3.447 3.029 1.305 1.00 1.44 O ATOM 548 CB ASN A1142 -1.778 1.706 3.029 1.00 1.07 C ATOM 549 CG ASN A1142 -1.462 3.002 3.757 1.00 1.37 C ATOM 550 OD1 ASN A1142 -1.218 3.000 4.965 1.00 2.05 O ATOM 551 ND2 ASN A1142 -1.450 4.111 3.035 1.00 1.92 N ATOM 0 H ASN A1142 -2.735 -0.446 2.128 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.649 1.537 4.051 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -1.221 0.891 3.490 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -1.436 1.782 1.997 1.00 1.07 H new ATOM 0 HD21 ASN A1142 -1.233 5.005 3.476 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -1.657 4.072 2.037 1.00 1.92 H new