USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 NoAdj-H: A 122 HIS HE2 : A 122 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD NoAdj-H: A 126 HIS HE2 : A 126 HIS NE2 : A 1 ZNZN :(H bumps) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot -72:sc= -0.922! USER MOD Single : A 116 GLN : amide:sc= -2.49! C(o=-2.5!,f=-4.6!) USER MOD Single : A 118 HIS : no HE2:sc= -5.22! C(o=-5.2!,f=-6.5!) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 141:sc= 1.24 USER MOD Single : A 125 SER OG : rot -69:sc= 0.843 USER MOD Single : A 127 THR OG1 : rot 59:sc= 0.874 USER MOD Single : A 128 ASN : amide:sc= -0.375! C(o=-0.37!,f=-4.9!) USER MOD Single : A 130 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 102 1.734 0.059 0.932 1.00 0.00 N ATOM 2 CA ARG A 102 1.971 0.010 -0.500 1.00 0.00 C ATOM 3 C ARG A 102 2.525 -1.359 -0.900 1.00 0.00 C ATOM 4 O ARG A 102 2.649 -1.660 -2.086 1.00 0.00 O ATOM 5 CB ARG A 102 2.956 1.098 -0.934 1.00 0.00 C ATOM 6 CG ARG A 102 3.962 1.400 0.178 1.00 0.00 C ATOM 7 CD ARG A 102 4.730 0.139 0.581 1.00 0.00 C ATOM 8 NE ARG A 102 6.094 0.497 1.028 1.00 0.00 N ATOM 9 CZ ARG A 102 6.943 -0.361 1.611 1.00 0.00 C ATOM 10 NH1 ARG A 102 6.476 -1.318 2.423 1.00 0.00 N ATOM 11 NH2 ARG A 102 8.259 -0.260 1.382 1.00 0.00 N ATOM 0 HA ARG A 102 1.017 0.180 -0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 102 3.485 0.778 -1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 102 2.411 2.006 -1.193 1.00 0.00 H new ATOM 0 HG2 ARG A 102 4.662 2.165 -0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 102 3.440 1.805 1.045 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.201 -0.379 1.381 1.00 0.00 H new ATOM 0 HD3 ARG A 102 4.784 -0.549 -0.263 1.00 0.00 H new ATOM 0 HE ARG A 102 6.408 1.457 0.884 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.474 -1.394 2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 102 7.122 -1.971 2.866 1.00 0.00 H new ATOM 0 HH21 ARG A 102 8.615 0.470 0.764 1.00 0.00 H new ATOM 0 HH22 ARG A 102 8.905 -0.913 1.825 1.00 0.00 H new ATOM 25 N SER A 103 2.845 -2.151 0.112 1.00 0.00 N ATOM 26 CA SER A 103 3.383 -3.480 -0.119 1.00 0.00 C ATOM 27 C SER A 103 2.460 -4.533 0.497 1.00 0.00 C ATOM 28 O SER A 103 2.005 -4.379 1.630 1.00 0.00 O ATOM 29 CB SER A 103 4.795 -3.611 0.456 1.00 0.00 C ATOM 30 OG SER A 103 5.776 -3.757 -0.566 1.00 0.00 O ATOM 0 H SER A 103 2.742 -1.898 1.095 1.00 0.00 H new ATOM 0 HA SER A 103 3.442 -3.642 -1.195 1.00 0.00 H new ATOM 0 HB2 SER A 103 5.025 -2.731 1.056 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.836 -4.472 1.124 1.00 0.00 H new ATOM 0 HG SER A 103 6.664 -3.836 -0.158 1.00 0.00 H new ATOM 36 N PHE A 104 2.211 -5.580 -0.275 1.00 0.00 N ATOM 37 CA PHE A 104 1.350 -6.658 0.181 1.00 0.00 C ATOM 38 C PHE A 104 1.245 -6.669 1.707 1.00 0.00 C ATOM 39 O PHE A 104 2.246 -6.511 2.403 1.00 0.00 O ATOM 40 CB PHE A 104 1.991 -7.969 -0.283 1.00 0.00 C ATOM 41 CG PHE A 104 2.370 -7.986 -1.765 1.00 0.00 C ATOM 42 CD1 PHE A 104 1.416 -8.216 -2.707 1.00 0.00 C ATOM 43 CD2 PHE A 104 3.658 -7.771 -2.139 1.00 0.00 C ATOM 44 CE1 PHE A 104 1.769 -8.232 -4.083 1.00 0.00 C ATOM 45 CE2 PHE A 104 4.011 -7.788 -3.515 1.00 0.00 C ATOM 46 CZ PHE A 104 3.058 -8.018 -4.458 1.00 0.00 C ATOM 0 H PHE A 104 2.590 -5.705 -1.214 1.00 0.00 H new ATOM 0 HA PHE A 104 0.346 -6.529 -0.224 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.885 -8.155 0.312 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.300 -8.789 -0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 104 0.392 -8.386 -2.409 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.414 -7.587 -1.390 1.00 0.00 H new ATOM 0 HE1 PHE A 104 1.013 -8.414 -4.832 1.00 0.00 H new ATOM 0 HE2 PHE A 104 5.035 -7.618 -3.812 1.00 0.00 H new ATOM 0 HZ PHE A 104 3.325 -8.031 -5.504 1.00 0.00 H new ATOM 56 N VAL A 105 0.022 -6.854 2.182 1.00 0.00 N ATOM 57 CA VAL A 105 -0.227 -6.886 3.614 1.00 0.00 C ATOM 58 C VAL A 105 -1.283 -7.952 3.919 1.00 0.00 C ATOM 59 O VAL A 105 -2.364 -7.944 3.335 1.00 0.00 O ATOM 60 CB VAL A 105 -0.624 -5.494 4.107 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.518 -5.401 5.630 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.222 -4.412 3.432 1.00 0.00 C ATOM 0 H VAL A 105 -0.807 -6.983 1.602 1.00 0.00 H new ATOM 0 HA VAL A 105 0.679 -7.161 4.154 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.665 -5.326 3.833 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.806 -4.401 5.954 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.181 -6.136 6.086 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.509 -5.600 5.936 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.080 -3.432 3.800 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.275 -4.577 3.662 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.075 -4.456 2.353 1.00 0.00 H new ATOM 72 N CYS A 106 -0.931 -8.842 4.836 1.00 0.00 N ATOM 73 CA CYS A 106 -1.833 -9.910 5.226 1.00 0.00 C ATOM 74 C CYS A 106 -3.139 -9.281 5.719 1.00 0.00 C ATOM 75 O CYS A 106 -3.193 -8.743 6.823 1.00 0.00 O ATOM 76 CB CYS A 106 -1.206 -10.824 6.281 1.00 0.00 C ATOM 77 SG CYS A 106 -2.250 -12.308 6.525 1.00 0.00 S ATOM 0 H CYS A 106 -0.033 -8.844 5.320 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.040 -10.546 4.366 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.205 -11.121 5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -1.099 -10.286 7.223 1.00 0.00 H new ATOM 82 N GLU A 107 -4.157 -9.371 4.877 1.00 0.00 N ATOM 83 CA GLU A 107 -5.457 -8.817 5.212 1.00 0.00 C ATOM 84 C GLU A 107 -5.992 -9.459 6.494 1.00 0.00 C ATOM 85 O GLU A 107 -7.038 -9.060 7.003 1.00 0.00 O ATOM 86 CB GLU A 107 -6.444 -8.995 4.058 1.00 0.00 C ATOM 87 CG GLU A 107 -5.742 -8.838 2.707 1.00 0.00 C ATOM 88 CD GLU A 107 -5.425 -10.203 2.091 1.00 0.00 C ATOM 89 OE1 GLU A 107 -5.193 -11.142 2.883 1.00 0.00 O ATOM 90 OE2 GLU A 107 -5.423 -10.276 0.844 1.00 0.00 O ATOM 0 H GLU A 107 -4.108 -9.820 3.962 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.340 -7.747 5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.907 -9.980 4.119 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.245 -8.261 4.143 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -6.376 -8.267 2.028 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -4.820 -8.270 2.836 1.00 0.00 H new ATOM 97 N VAL A 108 -5.249 -10.443 6.980 1.00 0.00 N ATOM 98 CA VAL A 108 -5.636 -11.144 8.193 1.00 0.00 C ATOM 99 C VAL A 108 -5.006 -10.447 9.402 1.00 0.00 C ATOM 100 O VAL A 108 -5.705 -9.817 10.193 1.00 0.00 O ATOM 101 CB VAL A 108 -5.253 -12.622 8.089 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.350 -13.311 9.450 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.115 -13.339 7.047 1.00 0.00 C ATOM 0 H VAL A 108 -4.381 -10.771 6.556 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.718 -11.111 8.325 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.215 -12.677 7.760 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.073 -14.360 9.347 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.674 -12.824 10.153 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.372 -13.241 9.821 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.823 -14.388 6.992 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.165 -13.269 7.333 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.972 -12.871 6.073 1.00 0.00 H new ATOM 113 N CYS A 109 -3.693 -10.586 9.506 1.00 0.00 N ATOM 114 CA CYS A 109 -2.961 -9.979 10.605 1.00 0.00 C ATOM 115 C CYS A 109 -2.568 -8.559 10.193 1.00 0.00 C ATOM 116 O CYS A 109 -2.346 -7.700 11.046 1.00 0.00 O ATOM 117 CB CYS A 109 -1.744 -10.815 11.005 1.00 0.00 C ATOM 118 SG CYS A 109 -0.558 -10.900 9.614 1.00 0.00 S ATOM 0 H CYS A 109 -3.117 -11.110 8.847 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.596 -9.937 11.490 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.262 -10.376 11.878 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.059 -11.820 11.287 1.00 0.00 H new ATOM 123 N THR A 110 -2.494 -8.355 8.886 1.00 0.00 N ATOM 124 CA THR A 110 -2.131 -7.053 8.350 1.00 0.00 C ATOM 125 C THR A 110 -0.610 -6.908 8.289 1.00 0.00 C ATOM 126 O THR A 110 -0.084 -5.800 8.387 1.00 0.00 O ATOM 127 CB THR A 110 -2.810 -5.984 9.208 1.00 0.00 C ATOM 128 OG1 THR A 110 -1.995 -5.904 10.374 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.173 -6.435 9.737 1.00 0.00 C ATOM 0 H THR A 110 -2.679 -9.069 8.182 1.00 0.00 H new ATOM 0 HA THR A 110 -2.478 -6.936 7.324 1.00 0.00 H new ATOM 0 HB THR A 110 -2.932 -5.073 8.622 1.00 0.00 H new ATOM 0 HG1 THR A 110 -2.130 -6.704 10.923 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.611 -5.639 10.339 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.832 -6.660 8.899 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.048 -7.327 10.350 1.00 0.00 H new ATOM 137 N ARG A 111 0.056 -8.042 8.127 1.00 0.00 N ATOM 138 CA ARG A 111 1.507 -8.055 8.052 1.00 0.00 C ATOM 139 C ARG A 111 1.966 -7.770 6.620 1.00 0.00 C ATOM 140 O ARG A 111 1.472 -8.380 5.673 1.00 0.00 O ATOM 141 CB ARG A 111 2.071 -9.404 8.502 1.00 0.00 C ATOM 142 CG ARG A 111 2.228 -9.452 10.023 1.00 0.00 C ATOM 143 CD ARG A 111 2.395 -10.892 10.512 1.00 0.00 C ATOM 144 NE ARG A 111 1.665 -11.084 11.785 1.00 0.00 N ATOM 145 CZ ARG A 111 1.436 -12.278 12.348 1.00 0.00 C ATOM 146 NH1 ARG A 111 2.369 -13.238 12.286 1.00 0.00 N ATOM 147 NH2 ARG A 111 0.274 -12.513 12.971 1.00 0.00 N ATOM 0 H ARG A 111 -0.383 -8.959 8.046 1.00 0.00 H new ATOM 0 HA ARG A 111 1.880 -7.278 8.719 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.409 -10.206 8.176 1.00 0.00 H new ATOM 0 HB3 ARG A 111 3.037 -9.575 8.027 1.00 0.00 H new ATOM 0 HG2 ARG A 111 3.093 -8.860 10.322 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.355 -9.002 10.497 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.019 -11.586 9.760 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.452 -11.116 10.653 1.00 0.00 H new ATOM 0 HE ARG A 111 1.314 -10.255 12.264 1.00 0.00 H new ATOM 0 HH11 ARG A 111 3.253 -13.060 11.810 1.00 0.00 H new ATOM 0 HH12 ARG A 111 2.195 -14.147 12.715 1.00 0.00 H new ATOM 0 HH21 ARG A 111 -0.437 -11.783 13.017 1.00 0.00 H new ATOM 0 HH22 ARG A 111 0.100 -13.422 13.400 1.00 0.00 H new ATOM 161 N ALA A 112 2.906 -6.843 6.508 1.00 0.00 N ATOM 162 CA ALA A 112 3.438 -6.470 5.208 1.00 0.00 C ATOM 163 C ALA A 112 4.764 -7.198 4.977 1.00 0.00 C ATOM 164 O ALA A 112 5.559 -7.357 5.902 1.00 0.00 O ATOM 165 CB ALA A 112 3.587 -4.950 5.134 1.00 0.00 C ATOM 0 H ALA A 112 3.313 -6.339 7.296 1.00 0.00 H new ATOM 0 HA ALA A 112 2.755 -6.769 4.413 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.986 -4.671 4.159 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.613 -4.482 5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.268 -4.613 5.915 1.00 0.00 H new ATOM 171 N PHE A 113 4.963 -7.619 3.736 1.00 0.00 N ATOM 172 CA PHE A 113 6.179 -8.325 3.372 1.00 0.00 C ATOM 173 C PHE A 113 6.790 -7.743 2.095 1.00 0.00 C ATOM 174 O PHE A 113 6.094 -7.107 1.305 1.00 0.00 O ATOM 175 CB PHE A 113 5.790 -9.783 3.118 1.00 0.00 C ATOM 176 CG PHE A 113 5.203 -10.492 4.340 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.029 -11.041 5.271 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.854 -10.575 4.495 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.483 -11.699 6.404 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.308 -11.233 5.628 1.00 0.00 C ATOM 181 CZ PHE A 113 4.135 -11.780 6.559 1.00 0.00 C ATOM 0 H PHE A 113 4.302 -7.484 2.971 1.00 0.00 H new ATOM 0 HA PHE A 113 6.916 -8.233 4.170 1.00 0.00 H new ATOM 0 HB2 PHE A 113 5.063 -9.818 2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.671 -10.330 2.782 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.100 -10.976 5.148 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.198 -10.140 3.755 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.139 -12.135 7.143 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.237 -11.299 5.751 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.720 -12.279 7.422 1.00 0.00 H new ATOM 191 N ALA A 114 8.083 -7.982 1.934 1.00 0.00 N ATOM 192 CA ALA A 114 8.794 -7.489 0.766 1.00 0.00 C ATOM 193 C ALA A 114 8.466 -8.374 -0.438 1.00 0.00 C ATOM 194 O ALA A 114 8.631 -7.957 -1.583 1.00 0.00 O ATOM 195 CB ALA A 114 10.294 -7.443 1.064 1.00 0.00 C ATOM 0 H ALA A 114 8.657 -8.510 2.592 1.00 0.00 H new ATOM 0 HA ALA A 114 8.478 -6.474 0.524 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.828 -7.073 0.188 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.477 -6.778 1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.647 -8.445 1.308 1.00 0.00 H new ATOM 201 N ARG A 115 8.008 -9.580 -0.137 1.00 0.00 N ATOM 202 CA ARG A 115 7.655 -10.528 -1.181 1.00 0.00 C ATOM 203 C ARG A 115 6.243 -11.070 -0.949 1.00 0.00 C ATOM 204 O ARG A 115 5.780 -11.143 0.187 1.00 0.00 O ATOM 205 CB ARG A 115 8.642 -11.697 -1.219 1.00 0.00 C ATOM 206 CG ARG A 115 10.074 -11.212 -0.988 1.00 0.00 C ATOM 207 CD ARG A 115 10.581 -11.637 0.392 1.00 0.00 C ATOM 208 NE ARG A 115 11.795 -12.472 0.250 1.00 0.00 N ATOM 209 CZ ARG A 115 13.036 -11.980 0.128 1.00 0.00 C ATOM 210 NH1 ARG A 115 13.457 -11.509 -1.054 1.00 0.00 N ATOM 211 NH2 ARG A 115 13.855 -11.959 1.188 1.00 0.00 N ATOM 0 H ARG A 115 7.873 -9.923 0.814 1.00 0.00 H new ATOM 0 HA ARG A 115 7.695 -10.002 -2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.374 -12.429 -0.457 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.576 -12.202 -2.183 1.00 0.00 H new ATOM 0 HG2 ARG A 115 10.728 -11.617 -1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.113 -10.126 -1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.804 -10.756 0.994 1.00 0.00 H new ATOM 0 HD3 ARG A 115 9.806 -12.194 0.918 1.00 0.00 H new ATOM 0 HE ARG A 115 11.680 -13.485 0.245 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.833 -11.525 -1.861 1.00 0.00 H new ATOM 0 HH12 ARG A 115 14.401 -11.135 -1.147 1.00 0.00 H new ATOM 0 HH21 ARG A 115 13.534 -12.317 2.088 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.799 -11.585 1.096 1.00 0.00 H new ATOM 225 N GLN A 116 5.597 -11.436 -2.047 1.00 0.00 N ATOM 226 CA GLN A 116 4.247 -11.969 -1.980 1.00 0.00 C ATOM 227 C GLN A 116 4.262 -13.376 -1.380 1.00 0.00 C ATOM 228 O GLN A 116 3.454 -13.691 -0.508 1.00 0.00 O ATOM 229 CB GLN A 116 3.587 -11.968 -3.359 1.00 0.00 C ATOM 230 CG GLN A 116 4.115 -10.817 -4.219 1.00 0.00 C ATOM 231 CD GLN A 116 5.146 -11.318 -5.233 1.00 0.00 C ATOM 232 OE1 GLN A 116 5.340 -12.506 -5.424 1.00 0.00 O ATOM 233 NE2 GLN A 116 5.793 -10.346 -5.871 1.00 0.00 N ATOM 0 H GLN A 116 5.984 -11.374 -2.989 1.00 0.00 H new ATOM 0 HA GLN A 116 3.655 -11.324 -1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 116 3.779 -12.918 -3.859 1.00 0.00 H new ATOM 0 HB3 GLN A 116 2.506 -11.878 -3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.287 -10.340 -4.743 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.567 -10.059 -3.580 1.00 0.00 H new ATOM 0 HE21 GLN A 116 5.581 -9.370 -5.663 1.00 0.00 H new ATOM 0 HE22 GLN A 116 6.501 -10.577 -6.569 1.00 0.00 H new ATOM 242 N GLU A 117 5.190 -14.185 -1.871 1.00 0.00 N ATOM 243 CA GLU A 117 5.320 -15.551 -1.395 1.00 0.00 C ATOM 244 C GLU A 117 5.234 -15.591 0.133 1.00 0.00 C ATOM 245 O GLU A 117 4.524 -16.423 0.697 1.00 0.00 O ATOM 246 CB GLU A 117 6.624 -16.182 -1.887 1.00 0.00 C ATOM 247 CG GLU A 117 6.885 -15.827 -3.353 1.00 0.00 C ATOM 248 CD GLU A 117 5.579 -15.783 -4.147 1.00 0.00 C ATOM 249 OE1 GLU A 117 4.745 -16.687 -3.921 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.442 -14.845 -4.963 1.00 0.00 O ATOM 0 H GLU A 117 5.859 -13.920 -2.594 1.00 0.00 H new ATOM 0 HA GLU A 117 4.496 -16.137 -1.802 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.455 -15.836 -1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.573 -17.265 -1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.384 -14.860 -3.413 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.559 -16.562 -3.794 1.00 0.00 H new ATOM 257 N HIS A 118 5.967 -14.683 0.758 1.00 0.00 N ATOM 258 CA HIS A 118 5.983 -14.603 2.209 1.00 0.00 C ATOM 259 C HIS A 118 4.547 -14.559 2.736 1.00 0.00 C ATOM 260 O HIS A 118 4.189 -15.316 3.637 1.00 0.00 O ATOM 261 CB HIS A 118 6.824 -13.415 2.680 1.00 0.00 C ATOM 262 CG HIS A 118 8.313 -13.615 2.521 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.248 -12.888 3.237 1.00 0.00 N ATOM 264 CD2 HIS A 118 9.017 -14.468 1.723 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.457 -13.293 2.877 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.311 -14.271 1.938 1.00 0.00 N ATOM 0 H HIS A 118 6.555 -13.996 0.287 1.00 0.00 H new ATOM 0 HA HIS A 118 6.458 -15.494 2.620 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.525 -12.528 2.122 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.604 -13.221 3.730 1.00 0.00 H new ATOM 0 HD1 HIS A 118 9.041 -12.164 3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.593 -15.183 1.033 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.393 -12.915 3.260 1.00 0.00 H new ATOM 275 N LEU A 119 3.765 -13.664 2.153 1.00 0.00 N ATOM 276 CA LEU A 119 2.376 -13.510 2.553 1.00 0.00 C ATOM 277 C LEU A 119 1.643 -14.838 2.354 1.00 0.00 C ATOM 278 O LEU A 119 1.152 -15.429 3.315 1.00 0.00 O ATOM 279 CB LEU A 119 1.732 -12.335 1.813 1.00 0.00 C ATOM 280 CG LEU A 119 0.214 -12.405 1.637 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.463 -12.912 2.912 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.349 -11.054 1.188 1.00 0.00 C ATOM 0 H LEU A 119 4.066 -13.037 1.406 1.00 0.00 H new ATOM 0 HA LEU A 119 2.310 -13.264 3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.974 -11.417 2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.189 -12.258 0.827 1.00 0.00 H new ATOM 0 HG LEU A 119 -0.005 -13.124 0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.542 -12.952 2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.092 -13.909 3.149 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.238 -12.236 3.737 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.430 -11.131 1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.119 -10.297 1.937 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.100 -10.771 0.236 1.00 0.00 H new ATOM 294 N LYS A 120 1.591 -15.267 1.102 1.00 0.00 N ATOM 295 CA LYS A 120 0.927 -16.515 0.766 1.00 0.00 C ATOM 296 C LYS A 120 1.361 -17.601 1.752 1.00 0.00 C ATOM 297 O LYS A 120 0.536 -18.141 2.488 1.00 0.00 O ATOM 298 CB LYS A 120 1.179 -16.877 -0.700 1.00 0.00 C ATOM 299 CG LYS A 120 -0.121 -16.835 -1.506 1.00 0.00 C ATOM 300 CD LYS A 120 -0.946 -15.595 -1.153 1.00 0.00 C ATOM 301 CE LYS A 120 -1.672 -15.050 -2.383 1.00 0.00 C ATOM 302 NZ LYS A 120 -2.340 -13.769 -2.066 1.00 0.00 N ATOM 0 H LYS A 120 1.998 -14.773 0.308 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.154 -16.411 0.864 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.901 -16.183 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 120 1.618 -17.873 -0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 120 0.108 -16.833 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 120 -0.705 -17.733 -1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -1.672 -15.845 -0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -0.294 -14.825 -0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -0.962 -14.905 -3.197 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -2.409 -15.775 -2.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -2.828 -13.413 -2.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -3.032 -13.918 -1.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -1.630 -13.074 -1.758 1.00 0.00 H new ATOM 316 N ARG A 121 2.654 -17.890 1.732 1.00 0.00 N ATOM 317 CA ARG A 121 3.207 -18.902 2.615 1.00 0.00 C ATOM 318 C ARG A 121 2.783 -18.635 4.062 1.00 0.00 C ATOM 319 O ARG A 121 2.525 -19.570 4.819 1.00 0.00 O ATOM 320 CB ARG A 121 4.734 -18.928 2.536 1.00 0.00 C ATOM 321 CG ARG A 121 5.274 -20.337 2.789 1.00 0.00 C ATOM 322 CD ARG A 121 4.809 -21.306 1.700 1.00 0.00 C ATOM 323 NE ARG A 121 3.699 -22.141 2.207 1.00 0.00 N ATOM 324 CZ ARG A 121 3.554 -23.444 1.931 1.00 0.00 C ATOM 325 NH1 ARG A 121 4.081 -23.955 0.810 1.00 0.00 N ATOM 326 NH2 ARG A 121 2.880 -24.237 2.777 1.00 0.00 N ATOM 0 H ARG A 121 3.334 -17.441 1.118 1.00 0.00 H new ATOM 0 HA ARG A 121 2.821 -19.869 2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.056 -18.582 1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.151 -18.238 3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.363 -20.313 2.818 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.936 -20.690 3.763 1.00 0.00 H new ATOM 0 HD2 ARG A 121 4.484 -20.749 0.821 1.00 0.00 H new ATOM 0 HD3 ARG A 121 5.639 -21.940 1.387 1.00 0.00 H new ATOM 0 HE ARG A 121 3.001 -21.698 2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 121 4.593 -23.352 0.166 1.00 0.00 H new ATOM 0 HH12 ARG A 121 3.970 -24.947 0.601 1.00 0.00 H new ATOM 0 HH21 ARG A 121 2.478 -23.848 3.630 1.00 0.00 H new ATOM 0 HH22 ARG A 121 2.769 -25.229 2.567 1.00 0.00 H new ATOM 340 N HIS A 122 2.722 -17.355 4.400 1.00 0.00 N ATOM 341 CA HIS A 122 2.333 -16.954 5.741 1.00 0.00 C ATOM 342 C HIS A 122 0.889 -17.384 6.007 1.00 0.00 C ATOM 343 O HIS A 122 0.614 -18.076 6.986 1.00 0.00 O ATOM 344 CB HIS A 122 2.552 -15.454 5.944 1.00 0.00 C ATOM 345 CG HIS A 122 1.692 -14.848 7.027 1.00 0.00 C ATOM 346 ND1 HIS A 122 1.985 -14.973 8.374 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.545 -14.114 6.949 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.049 -14.338 9.067 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.159 -13.807 8.182 1.00 0.00 N ATOM 0 H HIS A 122 2.935 -16.583 3.769 1.00 0.00 H new ATOM 0 HA HIS A 122 2.965 -17.457 6.473 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.600 -15.280 6.187 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.353 -14.938 5.005 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.785 -15.469 8.767 1.00 0.00 H new ATOM 0 HD2 HIS A 122 0.037 -13.831 6.039 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.001 -14.256 10.143 1.00 0.00 H new ATOM 357 N TYR A 123 0.004 -16.956 5.118 1.00 0.00 N ATOM 358 CA TYR A 123 -1.405 -17.287 5.245 1.00 0.00 C ATOM 359 C TYR A 123 -1.587 -18.700 5.804 1.00 0.00 C ATOM 360 O TYR A 123 -2.428 -18.924 6.673 1.00 0.00 O ATOM 361 CB TYR A 123 -1.979 -17.234 3.828 1.00 0.00 C ATOM 362 CG TYR A 123 -3.125 -16.234 3.658 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.377 -16.530 4.156 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.906 -15.038 3.007 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.456 -15.589 3.997 1.00 0.00 C ATOM 366 CE2 TYR A 123 -3.984 -14.097 2.847 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.206 -14.419 3.350 1.00 0.00 C ATOM 368 OH TYR A 123 -6.224 -13.530 3.199 1.00 0.00 O ATOM 0 H TYR A 123 0.236 -16.383 4.307 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.903 -16.595 5.924 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.180 -16.977 3.133 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.333 -18.227 3.553 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.548 -17.467 4.665 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.926 -14.807 2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.441 -15.807 4.383 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.826 -13.157 2.339 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.883 -12.619 3.320 1.00 0.00 H new ATOM 378 N ARG A 124 -0.785 -19.617 5.282 1.00 0.00 N ATOM 379 CA ARG A 124 -0.847 -21.001 5.718 1.00 0.00 C ATOM 380 C ARG A 124 -1.066 -21.072 7.230 1.00 0.00 C ATOM 381 O ARG A 124 -1.646 -22.034 7.733 1.00 0.00 O ATOM 382 CB ARG A 124 0.438 -21.750 5.359 1.00 0.00 C ATOM 383 CG ARG A 124 1.374 -21.841 6.565 1.00 0.00 C ATOM 384 CD ARG A 124 2.830 -21.991 6.119 1.00 0.00 C ATOM 385 NE ARG A 124 3.427 -23.196 6.739 1.00 0.00 N ATOM 386 CZ ARG A 124 4.182 -23.176 7.845 1.00 0.00 C ATOM 387 NH1 ARG A 124 3.973 -22.241 8.781 1.00 0.00 N ATOM 388 NH2 ARG A 124 5.146 -24.091 8.015 1.00 0.00 N ATOM 0 H ARG A 124 -0.089 -19.428 4.561 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.684 -21.473 5.204 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.193 -22.752 5.008 1.00 0.00 H new ATOM 0 HB3 ARG A 124 0.944 -21.240 4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 124 1.269 -20.947 7.180 1.00 0.00 H new ATOM 0 HG3 ARG A 124 1.091 -22.691 7.186 1.00 0.00 H new ATOM 0 HD2 ARG A 124 2.880 -22.068 5.033 1.00 0.00 H new ATOM 0 HD3 ARG A 124 3.399 -21.106 6.403 1.00 0.00 H new ATOM 0 HE ARG A 124 3.252 -24.098 6.296 1.00 0.00 H new ATOM 0 HH11 ARG A 124 3.239 -21.545 8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 124 4.548 -22.225 9.624 1.00 0.00 H new ATOM 0 HH21 ARG A 124 5.305 -24.803 7.302 1.00 0.00 H new ATOM 0 HH22 ARG A 124 5.721 -24.076 8.857 1.00 0.00 H new ATOM 402 N SER A 125 -0.589 -20.042 7.914 1.00 0.00 N ATOM 403 CA SER A 125 -0.725 -19.976 9.359 1.00 0.00 C ATOM 404 C SER A 125 -2.052 -19.311 9.730 1.00 0.00 C ATOM 405 O SER A 125 -2.211 -18.812 10.843 1.00 0.00 O ATOM 406 CB SER A 125 0.444 -19.215 9.987 1.00 0.00 C ATOM 407 OG SER A 125 0.667 -17.959 9.351 1.00 0.00 O ATOM 0 H SER A 125 -0.108 -19.247 7.494 1.00 0.00 H new ATOM 0 HA SER A 125 -0.714 -20.993 9.751 1.00 0.00 H new ATOM 0 HB2 SER A 125 0.245 -19.054 11.047 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.348 -19.820 9.921 1.00 0.00 H new ATOM 0 HG SER A 125 1.010 -18.107 8.445 1.00 0.00 H new ATOM 413 N HIS A 126 -2.971 -19.325 8.776 1.00 0.00 N ATOM 414 CA HIS A 126 -4.280 -18.731 8.989 1.00 0.00 C ATOM 415 C HIS A 126 -5.369 -19.758 8.674 1.00 0.00 C ATOM 416 O HIS A 126 -6.557 -19.462 8.783 1.00 0.00 O ATOM 417 CB HIS A 126 -4.429 -17.442 8.177 1.00 0.00 C ATOM 418 CG HIS A 126 -3.649 -16.274 8.731 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.422 -16.098 10.084 1.00 0.00 N ATOM 420 CD2 HIS A 126 -3.046 -15.226 8.101 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.714 -14.990 10.250 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.482 -14.450 9.019 1.00 0.00 N ATOM 0 H HIS A 126 -2.835 -19.738 7.853 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.389 -18.449 10.036 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.104 -17.630 7.154 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.484 -17.173 8.132 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.745 -16.716 10.828 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -3.030 -15.056 7.035 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.380 -14.586 11.194 1.00 0.00 H new ATOM 430 N THR A 127 -4.923 -20.946 8.290 1.00 0.00 N ATOM 431 CA THR A 127 -5.844 -22.020 7.959 1.00 0.00 C ATOM 432 C THR A 127 -5.360 -23.342 8.558 1.00 0.00 C ATOM 433 O THR A 127 -4.413 -23.945 8.056 1.00 0.00 O ATOM 434 CB THR A 127 -5.995 -22.061 6.437 1.00 0.00 C ATOM 435 OG1 THR A 127 -4.804 -22.701 5.988 1.00 0.00 O ATOM 436 CG2 THR A 127 -5.933 -20.669 5.805 1.00 0.00 C ATOM 0 H THR A 127 -3.936 -21.188 8.201 1.00 0.00 H new ATOM 0 HA THR A 127 -6.828 -21.845 8.393 1.00 0.00 H new ATOM 0 HB THR A 127 -6.942 -22.534 6.178 1.00 0.00 H new ATOM 0 HG1 THR A 127 -4.741 -23.593 6.389 1.00 0.00 H new ATOM 0 HG21 THR A 127 -6.045 -20.755 4.724 1.00 0.00 H new ATOM 0 HG22 THR A 127 -6.737 -20.051 6.205 1.00 0.00 H new ATOM 0 HG23 THR A 127 -4.972 -20.208 6.035 1.00 0.00 H new ATOM 444 N ASN A 128 -6.033 -23.754 9.623 1.00 0.00 N ATOM 445 CA ASN A 128 -5.682 -24.994 10.295 1.00 0.00 C ATOM 446 C ASN A 128 -6.588 -26.118 9.789 1.00 0.00 C ATOM 447 O ASN A 128 -6.235 -27.292 9.876 1.00 0.00 O ATOM 448 CB ASN A 128 -5.878 -24.874 11.808 1.00 0.00 C ATOM 449 CG ASN A 128 -5.733 -23.422 12.266 1.00 0.00 C ATOM 450 OD1 ASN A 128 -6.395 -22.520 11.777 1.00 0.00 O ATOM 451 ND2 ASN A 128 -4.834 -23.245 13.230 1.00 0.00 N ATOM 0 H ASN A 128 -6.819 -23.252 10.037 1.00 0.00 H new ATOM 0 HA ASN A 128 -4.635 -25.208 10.082 1.00 0.00 H new ATOM 0 HB2 ASN A 128 -6.864 -25.248 12.081 1.00 0.00 H new ATOM 0 HB3 ASN A 128 -5.147 -25.496 12.324 1.00 0.00 H new ATOM 0 HD21 ASN A 128 -4.665 -22.311 13.604 1.00 0.00 H new ATOM 0 HD22 ASN A 128 -4.314 -24.043 13.595 1.00 0.00 H new ATOM 458 N GLU A 129 -7.740 -25.716 9.271 1.00 0.00 N ATOM 459 CA GLU A 129 -8.701 -26.675 8.750 1.00 0.00 C ATOM 460 C GLU A 129 -7.984 -27.757 7.939 1.00 0.00 C ATOM 461 O GLU A 129 -7.197 -27.448 7.046 1.00 0.00 O ATOM 462 CB GLU A 129 -9.771 -25.977 7.909 1.00 0.00 C ATOM 463 CG GLU A 129 -10.945 -25.527 8.780 1.00 0.00 C ATOM 464 CD GLU A 129 -11.747 -26.728 9.285 1.00 0.00 C ATOM 465 OE1 GLU A 129 -12.545 -27.256 8.482 1.00 0.00 O ATOM 466 OE2 GLU A 129 -11.541 -27.092 10.463 1.00 0.00 O ATOM 0 H GLU A 129 -8.030 -24.740 9.201 1.00 0.00 H new ATOM 0 HA GLU A 129 -9.203 -27.152 9.592 1.00 0.00 H new ATOM 0 HB2 GLU A 129 -9.336 -25.114 7.404 1.00 0.00 H new ATOM 0 HB3 GLU A 129 -10.128 -26.654 7.133 1.00 0.00 H new ATOM 0 HG2 GLU A 129 -10.573 -24.951 9.628 1.00 0.00 H new ATOM 0 HG3 GLU A 129 -11.595 -24.866 8.207 1.00 0.00 H new ATOM 473 N LYS A 130 -8.283 -29.003 8.279 1.00 0.00 N ATOM 474 CA LYS A 130 -7.678 -30.131 7.594 1.00 0.00 C ATOM 475 C LYS A 130 -7.760 -29.909 6.083 1.00 0.00 C ATOM 476 O LYS A 130 -7.275 -30.728 5.303 1.00 0.00 O ATOM 477 CB LYS A 130 -8.313 -31.443 8.057 1.00 0.00 C ATOM 478 CG LYS A 130 -9.740 -31.580 7.524 1.00 0.00 C ATOM 479 CD LYS A 130 -10.495 -32.692 8.254 1.00 0.00 C ATOM 480 CE LYS A 130 -11.927 -32.262 8.578 1.00 0.00 C ATOM 481 NZ LYS A 130 -12.153 -32.274 10.041 1.00 0.00 N ATOM 0 H LYS A 130 -8.937 -29.255 9.020 1.00 0.00 H new ATOM 0 HA LYS A 130 -6.621 -30.208 7.849 1.00 0.00 H new ATOM 0 HB2 LYS A 130 -7.710 -32.284 7.713 1.00 0.00 H new ATOM 0 HB3 LYS A 130 -8.323 -31.482 9.146 1.00 0.00 H new ATOM 0 HG2 LYS A 130 -10.270 -30.635 7.646 1.00 0.00 H new ATOM 0 HG3 LYS A 130 -9.714 -31.795 6.456 1.00 0.00 H new ATOM 0 HD2 LYS A 130 -10.512 -33.590 7.637 1.00 0.00 H new ATOM 0 HD3 LYS A 130 -9.971 -32.948 9.175 1.00 0.00 H new ATOM 0 HE2 LYS A 130 -12.111 -31.263 8.184 1.00 0.00 H new ATOM 0 HE3 LYS A 130 -12.634 -32.933 8.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 130 -13.130 -31.980 10.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 130 -11.997 -33.234 10.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 130 -11.491 -31.616 10.500 1.00 0.00 H new TER 495 LYS A 130 HETATM 496 ZN ZN A 1 -1.472 -12.768 8.651 1.00 0.00 ZN