USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 198 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: A 106 CYS SG : rot -166:sc= -3.66! USER MOD Set 1.2: A 109 CYS SG : rot -107:sc= -5.53! USER MOD Set 1.3: A 122 HIS : no HE2:sc= -0.145 K(o=-15,f=-23) USER MOD Set 1.4: A 126 HIS : no HE2:sc= -5.21! C(o=-15!,f=-21!) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot 49:sc= 0.435 USER MOD Single : A 116 GLN : amide:sc= -0.568 K(o=-0.57,f=-2) USER MOD Single : A 118 HIS : no HD1:sc= -5.37! C(o=-5.4!,f=-3.4!) USER MOD Single : A 120 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 TYR OH : rot 180:sc= 0 USER MOD Single : A 125 SER OG : rot -73:sc= 0.374 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 103 2.200 -2.711 -0.606 1.00 0.00 N ATOM 26 CA SER A 103 2.991 -3.929 -0.574 1.00 0.00 C ATOM 27 C SER A 103 2.202 -5.047 0.110 1.00 0.00 C ATOM 28 O SER A 103 1.836 -4.928 1.278 1.00 0.00 O ATOM 29 CB SER A 103 4.323 -3.703 0.145 1.00 0.00 C ATOM 30 OG SER A 103 5.390 -3.473 -0.770 1.00 0.00 O ATOM 0 HA SER A 103 3.209 -4.222 -1.601 1.00 0.00 H new ATOM 0 HB2 SER A 103 4.232 -2.850 0.818 1.00 0.00 H new ATOM 0 HB3 SER A 103 4.555 -4.572 0.761 1.00 0.00 H new ATOM 0 HG SER A 103 6.223 -3.332 -0.273 1.00 0.00 H new ATOM 36 N PHE A 104 1.963 -6.108 -0.648 1.00 0.00 N ATOM 37 CA PHE A 104 1.224 -7.246 -0.128 1.00 0.00 C ATOM 38 C PHE A 104 1.140 -7.196 1.398 1.00 0.00 C ATOM 39 O PHE A 104 2.163 -7.193 2.080 1.00 0.00 O ATOM 40 CB PHE A 104 1.991 -8.504 -0.544 1.00 0.00 C ATOM 41 CG PHE A 104 2.599 -8.427 -1.946 1.00 0.00 C ATOM 42 CD1 PHE A 104 1.879 -8.839 -3.023 1.00 0.00 C ATOM 43 CD2 PHE A 104 3.861 -7.947 -2.114 1.00 0.00 C ATOM 44 CE1 PHE A 104 2.443 -8.767 -4.324 1.00 0.00 C ATOM 45 CE2 PHE A 104 4.425 -7.876 -3.415 1.00 0.00 C ATOM 46 CZ PHE A 104 3.705 -8.288 -4.492 1.00 0.00 C ATOM 0 H PHE A 104 2.268 -6.203 -1.617 1.00 0.00 H new ATOM 0 HA PHE A 104 0.207 -7.240 -0.520 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.788 -8.686 0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.317 -9.360 -0.498 1.00 0.00 H new ATOM 0 HD1 PHE A 104 0.878 -9.221 -2.889 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.433 -7.620 -1.258 1.00 0.00 H new ATOM 0 HE1 PHE A 104 1.870 -9.092 -5.180 1.00 0.00 H new ATOM 0 HE2 PHE A 104 5.426 -7.495 -3.549 1.00 0.00 H new ATOM 0 HZ PHE A 104 4.135 -8.235 -5.481 1.00 0.00 H new ATOM 56 N VAL A 105 -0.090 -7.158 1.890 1.00 0.00 N ATOM 57 CA VAL A 105 -0.322 -7.107 3.323 1.00 0.00 C ATOM 58 C VAL A 105 -1.336 -8.185 3.710 1.00 0.00 C ATOM 59 O VAL A 105 -2.396 -8.293 3.096 1.00 0.00 O ATOM 60 CB VAL A 105 -0.759 -5.700 3.734 1.00 0.00 C ATOM 61 CG1 VAL A 105 -1.055 -5.633 5.233 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.291 -4.661 3.335 1.00 0.00 C ATOM 0 H VAL A 105 -0.937 -7.162 1.321 1.00 0.00 H new ATOM 0 HA VAL A 105 0.599 -7.317 3.866 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.680 -5.467 3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -1.363 -4.622 5.498 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -1.855 -6.332 5.478 1.00 0.00 H new ATOM 0 HG13 VAL A 105 -0.158 -5.897 5.793 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.045 -3.669 3.639 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.236 -4.891 3.827 1.00 0.00 H new ATOM 0 HG23 VAL A 105 0.431 -4.681 2.254 1.00 0.00 H new ATOM 72 N CYS A 106 -0.975 -8.955 4.726 1.00 0.00 N ATOM 73 CA CYS A 106 -1.841 -10.021 5.202 1.00 0.00 C ATOM 74 C CYS A 106 -3.069 -9.386 5.856 1.00 0.00 C ATOM 75 O CYS A 106 -3.103 -9.199 7.071 1.00 0.00 O ATOM 76 CB CYS A 106 -1.106 -10.961 6.160 1.00 0.00 C ATOM 77 SG CYS A 106 -2.138 -12.432 6.507 1.00 0.00 S ATOM 0 H CYS A 106 -0.095 -8.862 5.233 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.157 -10.639 4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.155 -11.268 5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -0.877 -10.440 7.089 1.00 0.00 H new ATOM 0 HG CYS A 106 -1.656 -13.068 7.533 1.00 0.00 H new ATOM 82 N GLU A 107 -4.049 -9.072 5.021 1.00 0.00 N ATOM 83 CA GLU A 107 -5.277 -8.462 5.502 1.00 0.00 C ATOM 84 C GLU A 107 -5.732 -9.138 6.797 1.00 0.00 C ATOM 85 O GLU A 107 -6.410 -8.521 7.618 1.00 0.00 O ATOM 86 CB GLU A 107 -6.372 -8.521 4.437 1.00 0.00 C ATOM 87 CG GLU A 107 -6.320 -7.293 3.527 1.00 0.00 C ATOM 88 CD GLU A 107 -6.327 -6.001 4.348 1.00 0.00 C ATOM 89 OE1 GLU A 107 -7.087 -5.964 5.339 1.00 0.00 O ATOM 90 OE2 GLU A 107 -5.572 -5.082 3.965 1.00 0.00 O ATOM 0 H GLU A 107 -4.017 -9.229 4.014 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.080 -7.411 5.714 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -6.255 -9.425 3.840 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -7.349 -8.581 4.918 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.422 -7.331 2.910 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -7.173 -7.302 2.849 1.00 0.00 H new ATOM 97 N VAL A 108 -5.342 -10.396 6.939 1.00 0.00 N ATOM 98 CA VAL A 108 -5.703 -11.163 8.119 1.00 0.00 C ATOM 99 C VAL A 108 -5.079 -10.511 9.356 1.00 0.00 C ATOM 100 O VAL A 108 -5.788 -9.974 10.204 1.00 0.00 O ATOM 101 CB VAL A 108 -5.289 -12.625 7.941 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.472 -13.409 9.243 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.063 -13.277 6.794 1.00 0.00 C ATOM 0 H VAL A 108 -4.779 -10.904 6.256 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.784 -11.161 8.260 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.230 -12.645 7.684 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.171 -14.445 9.089 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.857 -12.964 10.025 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.519 -13.377 9.543 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.750 -14.316 6.688 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.131 -13.240 7.008 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -5.860 -12.741 5.867 1.00 0.00 H new ATOM 113 N CYS A 109 -3.757 -10.581 9.418 1.00 0.00 N ATOM 114 CA CYS A 109 -3.029 -10.004 10.535 1.00 0.00 C ATOM 115 C CYS A 109 -2.346 -8.722 10.053 1.00 0.00 C ATOM 116 O CYS A 109 -1.324 -8.314 10.604 1.00 0.00 O ATOM 117 CB CYS A 109 -2.026 -10.996 11.129 1.00 0.00 C ATOM 118 SG CYS A 109 -0.551 -11.115 10.053 1.00 0.00 S ATOM 0 H CYS A 109 -3.172 -11.029 8.713 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.724 -9.764 11.340 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.732 -10.674 12.128 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.490 -11.977 11.233 1.00 0.00 H new ATOM 0 HG CYS A 109 -0.563 -12.253 9.424 1.00 0.00 H new ATOM 123 N THR A 110 -2.938 -8.122 9.031 1.00 0.00 N ATOM 124 CA THR A 110 -2.399 -6.896 8.470 1.00 0.00 C ATOM 125 C THR A 110 -0.873 -6.885 8.574 1.00 0.00 C ATOM 126 O THR A 110 -0.297 -6.012 9.220 1.00 0.00 O ATOM 127 CB THR A 110 -3.065 -5.717 9.184 1.00 0.00 C ATOM 128 OG1 THR A 110 -2.578 -5.801 10.520 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.578 -5.897 9.326 1.00 0.00 C ATOM 0 H THR A 110 -3.786 -8.462 8.577 1.00 0.00 H new ATOM 0 HA THR A 110 -2.620 -6.819 7.406 1.00 0.00 H new ATOM 0 HB THR A 110 -2.859 -4.797 8.636 1.00 0.00 H new ATOM 0 HG1 THR A 110 -1.604 -5.906 10.507 1.00 0.00 H new ATOM 0 HG21 THR A 110 -5.001 -5.033 9.839 1.00 0.00 H new ATOM 0 HG22 THR A 110 -5.028 -5.988 8.337 1.00 0.00 H new ATOM 0 HG23 THR A 110 -4.785 -6.798 9.903 1.00 0.00 H new ATOM 137 N ARG A 111 -0.262 -7.867 7.929 1.00 0.00 N ATOM 138 CA ARG A 111 1.187 -7.984 7.941 1.00 0.00 C ATOM 139 C ARG A 111 1.748 -7.773 6.533 1.00 0.00 C ATOM 140 O ARG A 111 1.288 -8.396 5.578 1.00 0.00 O ATOM 141 CB ARG A 111 1.625 -9.356 8.458 1.00 0.00 C ATOM 142 CG ARG A 111 1.964 -9.297 9.949 1.00 0.00 C ATOM 143 CD ARG A 111 2.836 -10.485 10.359 1.00 0.00 C ATOM 144 NE ARG A 111 2.209 -11.207 11.490 1.00 0.00 N ATOM 145 CZ ARG A 111 2.538 -11.019 12.775 1.00 0.00 C ATOM 146 NH1 ARG A 111 3.743 -10.529 13.094 1.00 0.00 N ATOM 147 NH2 ARG A 111 1.661 -11.324 13.741 1.00 0.00 N ATOM 0 H ARG A 111 -0.744 -8.590 7.394 1.00 0.00 H new ATOM 0 HA ARG A 111 1.576 -7.216 8.610 1.00 0.00 H new ATOM 0 HB2 ARG A 111 0.830 -10.083 8.291 1.00 0.00 H new ATOM 0 HB3 ARG A 111 2.494 -9.700 7.897 1.00 0.00 H new ATOM 0 HG2 ARG A 111 2.484 -8.365 10.171 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.045 -9.296 10.535 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.966 -11.160 9.513 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.829 -10.137 10.645 1.00 0.00 H new ATOM 0 HE ARG A 111 1.482 -11.890 11.277 1.00 0.00 H new ATOM 0 HH11 ARG A 111 4.411 -10.299 12.358 1.00 0.00 H new ATOM 0 HH12 ARG A 111 3.993 -10.386 14.073 1.00 0.00 H new ATOM 0 HH21 ARG A 111 0.744 -11.699 13.498 1.00 0.00 H new ATOM 0 HH22 ARG A 111 1.910 -11.181 14.720 1.00 0.00 H new ATOM 161 N ALA A 112 2.734 -6.893 6.451 1.00 0.00 N ATOM 162 CA ALA A 112 3.363 -6.591 5.175 1.00 0.00 C ATOM 163 C ALA A 112 4.590 -7.489 4.992 1.00 0.00 C ATOM 164 O ALA A 112 5.017 -8.160 5.930 1.00 0.00 O ATOM 165 CB ALA A 112 3.716 -5.104 5.118 1.00 0.00 C ATOM 0 H ALA A 112 3.113 -6.379 7.246 1.00 0.00 H new ATOM 0 HA ALA A 112 2.678 -6.795 4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 112 4.187 -4.878 4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.808 -4.510 5.224 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.404 -4.862 5.928 1.00 0.00 H new ATOM 171 N PHE A 113 5.121 -7.470 3.779 1.00 0.00 N ATOM 172 CA PHE A 113 6.289 -8.274 3.461 1.00 0.00 C ATOM 173 C PHE A 113 7.056 -7.680 2.276 1.00 0.00 C ATOM 174 O PHE A 113 6.509 -6.889 1.511 1.00 0.00 O ATOM 175 CB PHE A 113 5.784 -9.667 3.080 1.00 0.00 C ATOM 176 CG PHE A 113 5.239 -10.474 4.259 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.098 -11.064 5.135 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.897 -10.603 4.433 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.592 -11.813 6.230 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.391 -11.354 5.527 1.00 0.00 C ATOM 181 CZ PHE A 113 4.249 -11.943 6.402 1.00 0.00 C ATOM 0 H PHE A 113 4.764 -6.911 3.004 1.00 0.00 H new ATOM 0 HA PHE A 113 6.963 -8.307 4.317 1.00 0.00 H new ATOM 0 HB2 PHE A 113 5.000 -9.566 2.329 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.599 -10.224 2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.164 -10.962 4.997 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.215 -10.134 3.739 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.273 -12.279 6.926 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.325 -11.457 5.664 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.864 -12.514 7.234 1.00 0.00 H new ATOM 191 N ALA A 114 8.312 -8.087 2.164 1.00 0.00 N ATOM 192 CA ALA A 114 9.160 -7.607 1.086 1.00 0.00 C ATOM 193 C ALA A 114 8.820 -8.362 -0.201 1.00 0.00 C ATOM 194 O ALA A 114 9.300 -8.010 -1.277 1.00 0.00 O ATOM 195 CB ALA A 114 10.630 -7.764 1.483 1.00 0.00 C ATOM 0 H ALA A 114 8.763 -8.743 2.802 1.00 0.00 H new ATOM 0 HA ALA A 114 8.983 -6.547 0.903 1.00 0.00 H new ATOM 0 HB1 ALA A 114 11.266 -7.404 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.827 -7.185 2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.845 -8.816 1.673 1.00 0.00 H new ATOM 201 N ARG A 115 7.993 -9.385 -0.047 1.00 0.00 N ATOM 202 CA ARG A 115 7.584 -10.193 -1.183 1.00 0.00 C ATOM 203 C ARG A 115 6.206 -10.808 -0.927 1.00 0.00 C ATOM 204 O ARG A 115 5.801 -10.977 0.222 1.00 0.00 O ATOM 205 CB ARG A 115 8.591 -11.312 -1.455 1.00 0.00 C ATOM 206 CG ARG A 115 10.005 -10.750 -1.614 1.00 0.00 C ATOM 207 CD ARG A 115 10.941 -11.788 -2.237 1.00 0.00 C ATOM 208 NE ARG A 115 10.525 -12.073 -3.629 1.00 0.00 N ATOM 209 CZ ARG A 115 11.353 -12.043 -4.681 1.00 0.00 C ATOM 210 NH1 ARG A 115 12.477 -12.771 -4.670 1.00 0.00 N ATOM 211 NH2 ARG A 115 11.056 -11.284 -5.745 1.00 0.00 N ATOM 0 H ARG A 115 7.595 -9.673 0.847 1.00 0.00 H new ATOM 0 HA ARG A 115 7.539 -9.541 -2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.571 -12.031 -0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.306 -11.851 -2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 115 9.977 -9.858 -2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.390 -10.445 -0.641 1.00 0.00 H new ATOM 0 HD2 ARG A 115 11.967 -11.420 -2.223 1.00 0.00 H new ATOM 0 HD3 ARG A 115 10.924 -12.705 -1.648 1.00 0.00 H new ATOM 0 HE ARG A 115 9.547 -12.307 -3.797 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.703 -13.349 -3.860 1.00 0.00 H new ATOM 0 HH12 ARG A 115 13.107 -12.748 -5.472 1.00 0.00 H new ATOM 0 HH21 ARG A 115 10.200 -10.730 -5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 115 11.686 -11.261 -6.547 1.00 0.00 H new ATOM 225 N GLN A 116 5.523 -11.125 -2.018 1.00 0.00 N ATOM 226 CA GLN A 116 4.200 -11.718 -1.926 1.00 0.00 C ATOM 227 C GLN A 116 4.290 -13.135 -1.357 1.00 0.00 C ATOM 228 O GLN A 116 3.769 -13.407 -0.277 1.00 0.00 O ATOM 229 CB GLN A 116 3.504 -11.717 -3.289 1.00 0.00 C ATOM 230 CG GLN A 116 4.407 -12.321 -4.366 1.00 0.00 C ATOM 231 CD GLN A 116 4.196 -11.625 -5.712 1.00 0.00 C ATOM 232 OE1 GLN A 116 3.147 -11.070 -5.995 1.00 0.00 O ATOM 233 NE2 GLN A 116 5.249 -11.686 -6.523 1.00 0.00 N ATOM 0 H GLN A 116 5.861 -10.982 -2.970 1.00 0.00 H new ATOM 0 HA GLN A 116 3.599 -11.114 -1.247 1.00 0.00 H new ATOM 0 HB2 GLN A 116 2.575 -12.285 -3.228 1.00 0.00 H new ATOM 0 HB3 GLN A 116 3.236 -10.697 -3.564 1.00 0.00 H new ATOM 0 HG2 GLN A 116 5.450 -12.229 -4.064 1.00 0.00 H new ATOM 0 HG3 GLN A 116 4.197 -13.386 -4.466 1.00 0.00 H new ATOM 0 HE21 GLN A 116 6.097 -12.167 -6.223 1.00 0.00 H new ATOM 0 HE22 GLN A 116 5.208 -11.252 -7.445 1.00 0.00 H new ATOM 242 N GLU A 117 4.956 -13.998 -2.109 1.00 0.00 N ATOM 243 CA GLU A 117 5.121 -15.381 -1.692 1.00 0.00 C ATOM 244 C GLU A 117 5.148 -15.476 -0.165 1.00 0.00 C ATOM 245 O GLU A 117 4.602 -16.415 0.412 1.00 0.00 O ATOM 246 CB GLU A 117 6.385 -15.989 -2.302 1.00 0.00 C ATOM 247 CG GLU A 117 7.324 -14.898 -2.820 1.00 0.00 C ATOM 248 CD GLU A 117 7.784 -13.985 -1.682 1.00 0.00 C ATOM 249 OE1 GLU A 117 6.926 -13.226 -1.182 1.00 0.00 O ATOM 250 OE2 GLU A 117 8.982 -14.066 -1.338 1.00 0.00 O ATOM 0 H GLU A 117 5.388 -13.767 -3.004 1.00 0.00 H new ATOM 0 HA GLU A 117 4.269 -15.955 -2.056 1.00 0.00 H new ATOM 0 HB2 GLU A 117 6.900 -16.592 -1.554 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.113 -16.658 -3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 117 8.191 -15.356 -3.297 1.00 0.00 H new ATOM 0 HG3 GLU A 117 6.816 -14.307 -3.582 1.00 0.00 H new ATOM 257 N HIS A 118 5.788 -14.489 0.446 1.00 0.00 N ATOM 258 CA HIS A 118 5.893 -14.450 1.894 1.00 0.00 C ATOM 259 C HIS A 118 4.494 -14.502 2.512 1.00 0.00 C ATOM 260 O HIS A 118 4.245 -15.285 3.427 1.00 0.00 O ATOM 261 CB HIS A 118 6.696 -13.229 2.347 1.00 0.00 C ATOM 262 CG HIS A 118 8.155 -13.275 1.960 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.089 -12.378 2.447 1.00 0.00 N ATOM 264 CD2 HIS A 118 8.830 -14.119 1.128 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.269 -12.677 1.924 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.107 -13.757 1.107 1.00 0.00 N ATOM 0 H HIS A 118 6.239 -13.711 -0.036 1.00 0.00 H new ATOM 0 HA HIS A 118 6.440 -15.324 2.246 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.246 -12.332 1.921 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.621 -13.139 3.431 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.398 -14.943 0.579 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.197 -12.157 2.112 1.00 0.00 H new ATOM 0 HE2 HIS A 118 10.845 -14.211 0.569 1.00 0.00 H new ATOM 275 N LEU A 119 3.619 -13.658 1.987 1.00 0.00 N ATOM 276 CA LEU A 119 2.251 -13.598 2.475 1.00 0.00 C ATOM 277 C LEU A 119 1.597 -14.973 2.318 1.00 0.00 C ATOM 278 O LEU A 119 1.223 -15.602 3.306 1.00 0.00 O ATOM 279 CB LEU A 119 1.485 -12.470 1.783 1.00 0.00 C ATOM 280 CG LEU A 119 -0.023 -12.680 1.628 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.647 -13.164 2.939 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.703 -11.414 1.104 1.00 0.00 C ATOM 0 H LEU A 119 3.830 -13.010 1.228 1.00 0.00 H new ATOM 0 HA LEU A 119 2.236 -13.357 3.538 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.648 -11.550 2.344 1.00 0.00 H new ATOM 0 HB3 LEU A 119 1.915 -12.320 0.793 1.00 0.00 H new ATOM 0 HG LEU A 119 -0.183 -13.462 0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.719 -13.305 2.801 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.191 -14.110 3.232 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.476 -12.422 3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.774 -11.591 1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.535 -10.595 1.803 1.00 0.00 H new ATOM 0 HD23 LEU A 119 -0.286 -11.153 0.132 1.00 0.00 H new ATOM 294 N LYS A 120 1.481 -15.398 1.069 1.00 0.00 N ATOM 295 CA LYS A 120 0.880 -16.686 0.770 1.00 0.00 C ATOM 296 C LYS A 120 1.375 -17.722 1.780 1.00 0.00 C ATOM 297 O LYS A 120 0.585 -18.281 2.540 1.00 0.00 O ATOM 298 CB LYS A 120 1.140 -17.075 -0.687 1.00 0.00 C ATOM 299 CG LYS A 120 0.197 -18.194 -1.133 1.00 0.00 C ATOM 300 CD LYS A 120 -1.239 -17.683 -1.261 1.00 0.00 C ATOM 301 CE LYS A 120 -1.652 -17.570 -2.730 1.00 0.00 C ATOM 302 NZ LYS A 120 -1.020 -16.388 -3.358 1.00 0.00 N ATOM 0 H LYS A 120 1.793 -14.873 0.252 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.204 -16.632 0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 120 1.006 -16.204 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 120 2.174 -17.399 -0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 120 0.530 -18.595 -2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.233 -19.013 -0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -1.917 -18.359 -0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.327 -16.709 -0.779 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -1.360 -18.473 -3.266 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -2.737 -17.492 -2.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -1.311 -16.327 -4.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -1.319 -15.527 -2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 0.015 -16.478 -3.305 1.00 0.00 H new ATOM 316 N ARG A 121 2.681 -17.948 1.756 1.00 0.00 N ATOM 317 CA ARG A 121 3.291 -18.908 2.661 1.00 0.00 C ATOM 318 C ARG A 121 2.897 -18.599 4.107 1.00 0.00 C ATOM 319 O ARG A 121 2.750 -19.509 4.921 1.00 0.00 O ATOM 320 CB ARG A 121 4.816 -18.885 2.540 1.00 0.00 C ATOM 321 CG ARG A 121 5.406 -20.275 2.790 1.00 0.00 C ATOM 322 CD ARG A 121 5.143 -21.205 1.604 1.00 0.00 C ATOM 323 NE ARG A 121 6.316 -22.080 1.377 1.00 0.00 N ATOM 324 CZ ARG A 121 7.108 -22.008 0.299 1.00 0.00 C ATOM 325 NH1 ARG A 121 6.669 -21.410 -0.817 1.00 0.00 N ATOM 326 NH2 ARG A 121 8.340 -22.533 0.337 1.00 0.00 N ATOM 0 H ARG A 121 3.333 -17.483 1.124 1.00 0.00 H new ATOM 0 HA ARG A 121 2.930 -19.899 2.386 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.101 -18.538 1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.231 -18.176 3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 121 6.479 -20.193 2.961 1.00 0.00 H new ATOM 0 HG3 ARG A 121 4.971 -20.701 3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 121 4.258 -21.812 1.796 1.00 0.00 H new ATOM 0 HD3 ARG A 121 4.938 -20.618 0.709 1.00 0.00 H new ATOM 0 HE ARG A 121 6.534 -22.781 2.085 1.00 0.00 H new ATOM 0 HH11 ARG A 121 5.731 -21.009 -0.846 1.00 0.00 H new ATOM 0 HH12 ARG A 121 7.272 -21.355 -1.638 1.00 0.00 H new ATOM 0 HH21 ARG A 121 8.675 -22.987 1.187 1.00 0.00 H new ATOM 0 HH22 ARG A 121 8.943 -22.478 -0.484 1.00 0.00 H new ATOM 340 N HIS A 122 2.738 -17.313 4.381 1.00 0.00 N ATOM 341 CA HIS A 122 2.363 -16.874 5.715 1.00 0.00 C ATOM 342 C HIS A 122 0.912 -17.267 5.997 1.00 0.00 C ATOM 343 O HIS A 122 0.619 -17.874 7.025 1.00 0.00 O ATOM 344 CB HIS A 122 2.614 -15.374 5.883 1.00 0.00 C ATOM 345 CG HIS A 122 1.794 -14.733 6.978 1.00 0.00 C ATOM 346 ND1 HIS A 122 2.197 -14.714 8.302 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.594 -14.088 6.930 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.271 -14.084 9.010 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.279 -13.697 8.159 1.00 0.00 N ATOM 0 H HIS A 122 2.862 -16.561 3.703 1.00 0.00 H new ATOM 0 HA HIS A 122 2.988 -17.374 6.455 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.671 -15.214 6.094 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.398 -14.872 4.940 1.00 0.00 H new ATOM 0 HD1 HIS A 122 3.059 -15.116 8.670 1.00 0.00 H new ATOM 0 HD2 HIS A 122 0.000 -13.923 6.043 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.298 -13.908 10.075 1.00 0.00 H new ATOM 357 N TYR A 123 0.043 -16.905 5.064 1.00 0.00 N ATOM 358 CA TYR A 123 -1.371 -17.213 5.199 1.00 0.00 C ATOM 359 C TYR A 123 -1.574 -18.589 5.838 1.00 0.00 C ATOM 360 O TYR A 123 -2.492 -18.777 6.635 1.00 0.00 O ATOM 361 CB TYR A 123 -1.935 -17.235 3.777 1.00 0.00 C ATOM 362 CG TYR A 123 -3.123 -16.295 3.564 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.340 -16.578 4.147 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.976 -15.163 2.788 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.458 -15.693 3.947 1.00 0.00 C ATOM 366 CE2 TYR A 123 -4.094 -14.277 2.588 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.280 -14.586 3.177 1.00 0.00 C ATOM 368 OH TYR A 123 -6.336 -13.749 2.987 1.00 0.00 O ATOM 0 H TYR A 123 0.291 -16.402 4.212 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.866 -16.477 5.833 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.142 -16.966 3.079 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.242 -18.252 3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.455 -17.464 4.754 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -2.023 -14.942 2.331 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.416 -15.903 4.398 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.993 -13.387 1.984 1.00 0.00 H new ATOM 0 HH TYR A 123 -6.062 -13.000 2.417 1.00 0.00 H new ATOM 378 N ARG A 124 -0.702 -19.514 5.463 1.00 0.00 N ATOM 379 CA ARG A 124 -0.775 -20.866 5.989 1.00 0.00 C ATOM 380 C ARG A 124 -1.097 -20.837 7.485 1.00 0.00 C ATOM 381 O ARG A 124 -1.835 -21.688 7.981 1.00 0.00 O ATOM 382 CB ARG A 124 0.543 -21.612 5.772 1.00 0.00 C ATOM 383 CG ARG A 124 1.107 -22.126 7.099 1.00 0.00 C ATOM 384 CD ARG A 124 2.472 -22.787 6.895 1.00 0.00 C ATOM 385 NE ARG A 124 3.141 -22.211 5.708 1.00 0.00 N ATOM 386 CZ ARG A 124 3.265 -22.846 4.534 1.00 0.00 C ATOM 387 NH1 ARG A 124 4.028 -23.943 4.443 1.00 0.00 N ATOM 388 NH2 ARG A 124 2.626 -22.383 3.451 1.00 0.00 N ATOM 0 H ARG A 124 0.058 -19.354 4.802 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.568 -21.388 5.454 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.384 -22.449 5.092 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.267 -20.949 5.298 1.00 0.00 H new ATOM 0 HG2 ARG A 124 1.201 -21.299 7.803 1.00 0.00 H new ATOM 0 HG3 ARG A 124 0.414 -22.843 7.540 1.00 0.00 H new ATOM 0 HD2 ARG A 124 3.092 -22.640 7.779 1.00 0.00 H new ATOM 0 HD3 ARG A 124 2.349 -23.862 6.767 1.00 0.00 H new ATOM 0 HE ARG A 124 3.532 -21.272 5.788 1.00 0.00 H new ATOM 0 HH11 ARG A 124 4.515 -24.295 5.267 1.00 0.00 H new ATOM 0 HH12 ARG A 124 4.122 -24.426 3.550 1.00 0.00 H new ATOM 0 HH21 ARG A 124 2.045 -21.547 3.520 1.00 0.00 H new ATOM 0 HH22 ARG A 124 2.720 -22.866 2.558 1.00 0.00 H new ATOM 402 N SER A 125 -0.528 -19.850 8.161 1.00 0.00 N ATOM 403 CA SER A 125 -0.745 -19.701 9.590 1.00 0.00 C ATOM 404 C SER A 125 -2.176 -19.230 9.855 1.00 0.00 C ATOM 405 O SER A 125 -2.570 -19.044 11.006 1.00 0.00 O ATOM 406 CB SER A 125 0.257 -18.718 10.200 1.00 0.00 C ATOM 407 OG SER A 125 0.493 -17.599 9.349 1.00 0.00 O ATOM 0 H SER A 125 0.083 -19.146 7.746 1.00 0.00 H new ATOM 0 HA SER A 125 -0.594 -20.672 10.062 1.00 0.00 H new ATOM 0 HB2 SER A 125 -0.118 -18.369 11.162 1.00 0.00 H new ATOM 0 HB3 SER A 125 1.199 -19.232 10.392 1.00 0.00 H new ATOM 0 HG SER A 125 1.043 -17.878 8.587 1.00 0.00 H new ATOM 413 N HIS A 126 -2.917 -19.051 8.771 1.00 0.00 N ATOM 414 CA HIS A 126 -4.297 -18.606 8.872 1.00 0.00 C ATOM 415 C HIS A 126 -5.229 -19.710 8.372 1.00 0.00 C ATOM 416 O HIS A 126 -6.449 -19.604 8.501 1.00 0.00 O ATOM 417 CB HIS A 126 -4.496 -17.282 8.131 1.00 0.00 C ATOM 418 CG HIS A 126 -3.697 -16.134 8.701 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.520 -15.945 10.060 1.00 0.00 N ATOM 420 CD2 HIS A 126 -3.029 -15.119 8.081 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.778 -14.862 10.238 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.476 -14.351 9.010 1.00 0.00 N ATOM 0 H HIS A 126 -2.588 -19.206 7.818 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.546 -18.413 9.916 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.222 -17.418 7.085 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.554 -17.021 8.152 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -3.897 -16.538 10.799 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -2.962 -14.967 7.014 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.467 -14.455 11.189 1.00 0.00 H new