USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 -164:sc= -3.4! USER MOD Set 1.2: A 109 CYS SG : rot -118:sc= -4.87! USER MOD Set 1.3: A 122 HIS : no HE2:sc= 0.6 K(o=-12,f=-21) USER MOD Set 1.4: A 126 HIS : no HE2:sc= -3.84! C(o=-12!,f=-18!) USER MOD Single : A 103 SER OG : rot 180:sc= 0 USER MOD Single : A 110 THR OG1 : rot -69:sc= -0.716! USER MOD Single : A 116 GLN : amide:sc= -14! C(o=-14!,f=-16!) USER MOD Single : A 118 HIS : no HD1:sc= -0.213 X(o=-0.21,f=-0.0027) USER MOD Single : A 120 LYS NZ :NH3+ 162:sc=-0.00553 (180deg=-0.0965) USER MOD Single : A 123 TYR OH : rot 180:sc= 0 USER MOD Single : A 125 SER OG : rot -68:sc= 0.294 USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 103 2.239 -2.086 -0.647 1.00 0.00 N ATOM 26 CA SER A 103 2.909 -3.328 -0.300 1.00 0.00 C ATOM 27 C SER A 103 1.886 -4.357 0.184 1.00 0.00 C ATOM 28 O SER A 103 0.886 -3.999 0.804 1.00 0.00 O ATOM 29 CB SER A 103 3.977 -3.096 0.770 1.00 0.00 C ATOM 30 OG SER A 103 5.289 -3.353 0.278 1.00 0.00 O ATOM 0 HA SER A 103 3.404 -3.711 -1.192 1.00 0.00 H new ATOM 0 HB2 SER A 103 3.918 -2.067 1.124 1.00 0.00 H new ATOM 0 HB3 SER A 103 3.778 -3.740 1.627 1.00 0.00 H new ATOM 0 HG SER A 103 5.943 -3.192 0.990 1.00 0.00 H new ATOM 36 N PHE A 104 2.172 -5.615 -0.117 1.00 0.00 N ATOM 37 CA PHE A 104 1.289 -6.699 0.281 1.00 0.00 C ATOM 38 C PHE A 104 1.207 -6.808 1.805 1.00 0.00 C ATOM 39 O PHE A 104 2.225 -6.970 2.475 1.00 0.00 O ATOM 40 CB PHE A 104 1.887 -7.991 -0.280 1.00 0.00 C ATOM 41 CG PHE A 104 2.128 -7.961 -1.790 1.00 0.00 C ATOM 42 CD1 PHE A 104 1.072 -7.962 -2.648 1.00 0.00 C ATOM 43 CD2 PHE A 104 3.398 -7.935 -2.276 1.00 0.00 C ATOM 44 CE1 PHE A 104 1.296 -7.933 -4.049 1.00 0.00 C ATOM 45 CE2 PHE A 104 3.621 -7.908 -3.678 1.00 0.00 C ATOM 46 CZ PHE A 104 2.565 -7.907 -4.535 1.00 0.00 C ATOM 0 H PHE A 104 3.002 -5.908 -0.632 1.00 0.00 H new ATOM 0 HA PHE A 104 0.283 -6.518 -0.098 1.00 0.00 H new ATOM 0 HB2 PHE A 104 2.832 -8.191 0.224 1.00 0.00 H new ATOM 0 HB3 PHE A 104 1.219 -8.820 -0.045 1.00 0.00 H new ATOM 0 HD1 PHE A 104 0.063 -7.985 -2.263 1.00 0.00 H new ATOM 0 HD2 PHE A 104 4.237 -7.935 -1.596 1.00 0.00 H new ATOM 0 HE1 PHE A 104 0.457 -7.932 -4.730 1.00 0.00 H new ATOM 0 HE2 PHE A 104 4.629 -7.888 -4.064 1.00 0.00 H new ATOM 0 HZ PHE A 104 2.735 -7.886 -5.601 1.00 0.00 H new ATOM 56 N VAL A 105 -0.015 -6.716 2.308 1.00 0.00 N ATOM 57 CA VAL A 105 -0.244 -6.802 3.739 1.00 0.00 C ATOM 58 C VAL A 105 -1.309 -7.865 4.018 1.00 0.00 C ATOM 59 O VAL A 105 -2.399 -7.821 3.448 1.00 0.00 O ATOM 60 CB VAL A 105 -0.615 -5.425 4.294 1.00 0.00 C ATOM 61 CG1 VAL A 105 -0.383 -5.362 5.806 1.00 0.00 C ATOM 62 CG2 VAL A 105 0.160 -4.318 3.576 1.00 0.00 C ATOM 0 H VAL A 105 -0.858 -6.583 1.749 1.00 0.00 H new ATOM 0 HA VAL A 105 0.666 -7.110 4.253 1.00 0.00 H new ATOM 0 HB VAL A 105 -1.677 -5.265 4.110 1.00 0.00 H new ATOM 0 HG11 VAL A 105 -0.654 -4.373 6.175 1.00 0.00 H new ATOM 0 HG12 VAL A 105 -0.997 -6.115 6.300 1.00 0.00 H new ATOM 0 HG13 VAL A 105 0.668 -5.553 6.021 1.00 0.00 H new ATOM 0 HG21 VAL A 105 -0.122 -3.350 3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 105 1.230 -4.474 3.715 1.00 0.00 H new ATOM 0 HG23 VAL A 105 -0.075 -4.341 2.512 1.00 0.00 H new ATOM 72 N CYS A 106 -0.959 -8.793 4.895 1.00 0.00 N ATOM 73 CA CYS A 106 -1.870 -9.865 5.257 1.00 0.00 C ATOM 74 C CYS A 106 -3.136 -9.240 5.847 1.00 0.00 C ATOM 75 O CYS A 106 -3.190 -8.952 7.042 1.00 0.00 O ATOM 76 CB CYS A 106 -1.221 -10.859 6.222 1.00 0.00 C ATOM 77 SG CYS A 106 -2.320 -12.302 6.466 1.00 0.00 S ATOM 0 H CYS A 106 -0.055 -8.825 5.367 1.00 0.00 H new ATOM 0 HA CYS A 106 -2.129 -10.440 4.368 1.00 0.00 H new ATOM 0 HB2 CYS A 106 -0.259 -11.187 5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 106 -1.025 -10.375 7.179 1.00 0.00 H new ATOM 0 HG CYS A 106 -1.945 -12.959 7.523 1.00 0.00 H new ATOM 82 N GLU A 107 -4.121 -9.048 4.984 1.00 0.00 N ATOM 83 CA GLU A 107 -5.383 -8.462 5.405 1.00 0.00 C ATOM 84 C GLU A 107 -5.873 -9.128 6.693 1.00 0.00 C ATOM 85 O GLU A 107 -6.717 -8.576 7.398 1.00 0.00 O ATOM 86 CB GLU A 107 -6.434 -8.569 4.299 1.00 0.00 C ATOM 87 CG GLU A 107 -6.598 -10.019 3.837 1.00 0.00 C ATOM 88 CD GLU A 107 -7.244 -10.083 2.451 1.00 0.00 C ATOM 89 OE1 GLU A 107 -6.563 -9.672 1.487 1.00 0.00 O ATOM 90 OE2 GLU A 107 -8.406 -10.541 2.387 1.00 0.00 O ATOM 0 H GLU A 107 -4.072 -9.288 3.994 1.00 0.00 H new ATOM 0 HA GLU A 107 -5.221 -7.403 5.605 1.00 0.00 H new ATOM 0 HB2 GLU A 107 -7.389 -8.189 4.662 1.00 0.00 H new ATOM 0 HB3 GLU A 107 -6.143 -7.945 3.454 1.00 0.00 H new ATOM 0 HG2 GLU A 107 -5.624 -10.509 3.811 1.00 0.00 H new ATOM 0 HG3 GLU A 107 -7.211 -10.566 4.554 1.00 0.00 H new ATOM 97 N VAL A 108 -5.322 -10.302 6.961 1.00 0.00 N ATOM 98 CA VAL A 108 -5.693 -11.049 8.152 1.00 0.00 C ATOM 99 C VAL A 108 -5.037 -10.404 9.376 1.00 0.00 C ATOM 100 O VAL A 108 -5.715 -9.780 10.191 1.00 0.00 O ATOM 101 CB VAL A 108 -5.322 -12.523 7.982 1.00 0.00 C ATOM 102 CG1 VAL A 108 -5.441 -13.275 9.309 1.00 0.00 C ATOM 103 CG2 VAL A 108 -6.179 -13.182 6.899 1.00 0.00 C ATOM 0 H VAL A 108 -4.621 -10.755 6.374 1.00 0.00 H new ATOM 0 HA VAL A 108 -6.772 -11.016 8.304 1.00 0.00 H new ATOM 0 HB VAL A 108 -4.281 -12.572 7.662 1.00 0.00 H new ATOM 0 HG11 VAL A 108 -5.172 -14.321 9.160 1.00 0.00 H new ATOM 0 HG12 VAL A 108 -4.769 -12.828 10.042 1.00 0.00 H new ATOM 0 HG13 VAL A 108 -6.467 -13.213 9.672 1.00 0.00 H new ATOM 0 HG21 VAL A 108 -5.895 -14.230 6.798 1.00 0.00 H new ATOM 0 HG22 VAL A 108 -7.231 -13.116 7.177 1.00 0.00 H new ATOM 0 HG23 VAL A 108 -6.022 -12.670 5.949 1.00 0.00 H new ATOM 113 N CYS A 109 -3.727 -10.580 9.467 1.00 0.00 N ATOM 114 CA CYS A 109 -2.973 -10.023 10.577 1.00 0.00 C ATOM 115 C CYS A 109 -2.541 -8.604 10.202 1.00 0.00 C ATOM 116 O CYS A 109 -2.268 -7.783 11.077 1.00 0.00 O ATOM 117 CB CYS A 109 -1.777 -10.905 10.946 1.00 0.00 C ATOM 118 SG CYS A 109 -0.596 -10.974 9.551 1.00 0.00 S ATOM 0 H CYS A 109 -3.169 -11.100 8.790 1.00 0.00 H new ATOM 0 HA CYS A 109 -3.603 -9.986 11.466 1.00 0.00 H new ATOM 0 HB2 CYS A 109 -1.282 -10.509 11.833 1.00 0.00 H new ATOM 0 HB3 CYS A 109 -2.119 -11.910 11.194 1.00 0.00 H new ATOM 0 HG CYS A 109 -0.493 -12.200 9.130 1.00 0.00 H new ATOM 123 N THR A 110 -2.494 -8.358 8.901 1.00 0.00 N ATOM 124 CA THR A 110 -2.100 -7.052 8.401 1.00 0.00 C ATOM 125 C THR A 110 -0.575 -6.935 8.358 1.00 0.00 C ATOM 126 O THR A 110 -0.026 -5.854 8.568 1.00 0.00 O ATOM 127 CB THR A 110 -2.768 -5.990 9.276 1.00 0.00 C ATOM 128 OG1 THR A 110 -1.936 -5.919 10.431 1.00 0.00 O ATOM 129 CG2 THR A 110 -4.123 -6.445 9.820 1.00 0.00 C ATOM 0 H THR A 110 -2.722 -9.041 8.178 1.00 0.00 H new ATOM 0 HA THR A 110 -2.434 -6.904 7.374 1.00 0.00 H new ATOM 0 HB THR A 110 -2.899 -5.075 8.699 1.00 0.00 H new ATOM 0 HG1 THR A 110 -2.026 -6.745 10.950 1.00 0.00 H new ATOM 0 HG21 THR A 110 -4.553 -5.654 10.434 1.00 0.00 H new ATOM 0 HG22 THR A 110 -4.794 -6.664 8.989 1.00 0.00 H new ATOM 0 HG23 THR A 110 -3.990 -7.342 10.425 1.00 0.00 H new ATOM 137 N ARG A 111 0.066 -8.062 8.085 1.00 0.00 N ATOM 138 CA ARG A 111 1.517 -8.098 8.012 1.00 0.00 C ATOM 139 C ARG A 111 1.985 -7.785 6.589 1.00 0.00 C ATOM 140 O ARG A 111 1.562 -8.436 5.635 1.00 0.00 O ATOM 141 CB ARG A 111 2.054 -9.469 8.428 1.00 0.00 C ATOM 142 CG ARG A 111 2.247 -9.545 9.944 1.00 0.00 C ATOM 143 CD ARG A 111 2.623 -10.964 10.378 1.00 0.00 C ATOM 144 NE ARG A 111 2.291 -11.160 11.808 1.00 0.00 N ATOM 145 CZ ARG A 111 3.169 -11.010 12.809 1.00 0.00 C ATOM 146 NH1 ARG A 111 3.386 -9.798 13.335 1.00 0.00 N ATOM 147 NH2 ARG A 111 3.830 -12.075 13.286 1.00 0.00 N ATOM 0 H ARG A 111 -0.392 -8.957 7.912 1.00 0.00 H new ATOM 0 HA ARG A 111 1.903 -7.345 8.699 1.00 0.00 H new ATOM 0 HB2 ARG A 111 1.362 -10.247 8.106 1.00 0.00 H new ATOM 0 HB3 ARG A 111 3.003 -9.659 7.927 1.00 0.00 H new ATOM 0 HG2 ARG A 111 3.027 -8.848 10.250 1.00 0.00 H new ATOM 0 HG3 ARG A 111 1.330 -9.238 10.447 1.00 0.00 H new ATOM 0 HD2 ARG A 111 2.089 -11.693 9.769 1.00 0.00 H new ATOM 0 HD3 ARG A 111 3.688 -11.133 10.217 1.00 0.00 H new ATOM 0 HE ARG A 111 1.335 -11.425 12.045 1.00 0.00 H new ATOM 0 HH11 ARG A 111 2.883 -8.988 12.974 1.00 0.00 H new ATOM 0 HH12 ARG A 111 4.055 -9.685 14.097 1.00 0.00 H new ATOM 0 HH21 ARG A 111 3.664 -12.999 12.887 1.00 0.00 H new ATOM 0 HH22 ARG A 111 4.498 -11.961 14.048 1.00 0.00 H new ATOM 161 N ALA A 112 2.852 -6.788 6.493 1.00 0.00 N ATOM 162 CA ALA A 112 3.382 -6.380 5.203 1.00 0.00 C ATOM 163 C ALA A 112 4.699 -7.114 4.943 1.00 0.00 C ATOM 164 O ALA A 112 5.505 -7.292 5.855 1.00 0.00 O ATOM 165 CB ALA A 112 3.547 -4.859 5.177 1.00 0.00 C ATOM 0 H ALA A 112 3.201 -6.251 7.287 1.00 0.00 H new ATOM 0 HA ALA A 112 2.692 -6.647 4.402 1.00 0.00 H new ATOM 0 HB1 ALA A 112 3.945 -4.553 4.209 1.00 0.00 H new ATOM 0 HB2 ALA A 112 2.579 -4.385 5.338 1.00 0.00 H new ATOM 0 HB3 ALA A 112 4.235 -4.554 5.965 1.00 0.00 H new ATOM 171 N PHE A 113 4.876 -7.520 3.693 1.00 0.00 N ATOM 172 CA PHE A 113 6.082 -8.230 3.302 1.00 0.00 C ATOM 173 C PHE A 113 6.692 -7.621 2.039 1.00 0.00 C ATOM 174 O PHE A 113 6.048 -6.826 1.356 1.00 0.00 O ATOM 175 CB PHE A 113 5.674 -9.676 3.011 1.00 0.00 C ATOM 176 CG PHE A 113 5.138 -10.430 4.230 1.00 0.00 C ATOM 177 CD1 PHE A 113 6.004 -10.972 5.128 1.00 0.00 C ATOM 178 CD2 PHE A 113 3.797 -10.557 4.416 1.00 0.00 C ATOM 179 CE1 PHE A 113 5.507 -11.672 6.260 1.00 0.00 C ATOM 180 CE2 PHE A 113 3.301 -11.256 5.547 1.00 0.00 C ATOM 181 CZ PHE A 113 4.166 -11.798 6.445 1.00 0.00 C ATOM 0 H PHE A 113 4.205 -7.371 2.939 1.00 0.00 H new ATOM 0 HA PHE A 113 6.825 -8.168 4.097 1.00 0.00 H new ATOM 0 HB2 PHE A 113 4.912 -9.678 2.232 1.00 0.00 H new ATOM 0 HB3 PHE A 113 6.536 -10.213 2.615 1.00 0.00 H new ATOM 0 HD1 PHE A 113 7.069 -10.870 4.981 1.00 0.00 H new ATOM 0 HD2 PHE A 113 3.110 -10.126 3.703 1.00 0.00 H new ATOM 0 HE1 PHE A 113 6.194 -12.104 6.973 1.00 0.00 H new ATOM 0 HE2 PHE A 113 2.236 -11.357 5.694 1.00 0.00 H new ATOM 0 HZ PHE A 113 3.788 -12.329 7.306 1.00 0.00 H new ATOM 191 N ALA A 114 7.926 -8.016 1.767 1.00 0.00 N ATOM 192 CA ALA A 114 8.630 -7.518 0.596 1.00 0.00 C ATOM 193 C ALA A 114 8.339 -8.430 -0.597 1.00 0.00 C ATOM 194 O ALA A 114 8.587 -8.058 -1.742 1.00 0.00 O ATOM 195 CB ALA A 114 10.126 -7.420 0.904 1.00 0.00 C ATOM 0 H ALA A 114 8.457 -8.675 2.336 1.00 0.00 H new ATOM 0 HA ALA A 114 8.283 -6.518 0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 114 10.654 -7.047 0.027 1.00 0.00 H new ATOM 0 HB2 ALA A 114 10.282 -6.737 1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 114 10.509 -8.406 1.166 1.00 0.00 H new ATOM 201 N ARG A 115 7.816 -9.607 -0.286 1.00 0.00 N ATOM 202 CA ARG A 115 7.488 -10.576 -1.318 1.00 0.00 C ATOM 203 C ARG A 115 6.113 -11.192 -1.050 1.00 0.00 C ATOM 204 O ARG A 115 5.681 -11.278 0.098 1.00 0.00 O ATOM 205 CB ARG A 115 8.534 -11.691 -1.380 1.00 0.00 C ATOM 206 CG ARG A 115 9.944 -11.129 -1.187 1.00 0.00 C ATOM 207 CD ARG A 115 10.431 -10.420 -2.452 1.00 0.00 C ATOM 208 NE ARG A 115 11.682 -9.680 -2.168 1.00 0.00 N ATOM 209 CZ ARG A 115 12.864 -9.959 -2.733 1.00 0.00 C ATOM 210 NH1 ARG A 115 13.309 -11.223 -2.765 1.00 0.00 N ATOM 211 NH2 ARG A 115 13.601 -8.976 -3.265 1.00 0.00 N ATOM 0 H ARG A 115 7.611 -9.911 0.666 1.00 0.00 H new ATOM 0 HA ARG A 115 7.476 -10.051 -2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 115 8.326 -12.434 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 115 8.470 -12.202 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 115 9.949 -10.431 -0.350 1.00 0.00 H new ATOM 0 HG3 ARG A 115 10.630 -11.937 -0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 115 10.602 -11.149 -3.244 1.00 0.00 H new ATOM 0 HD3 ARG A 115 9.665 -9.732 -2.811 1.00 0.00 H new ATOM 0 HE ARG A 115 11.641 -8.910 -1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 115 12.748 -11.972 -2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 115 14.209 -11.436 -3.195 1.00 0.00 H new ATOM 0 HH21 ARG A 115 13.262 -8.014 -3.240 1.00 0.00 H new ATOM 0 HH22 ARG A 115 14.501 -9.189 -3.695 1.00 0.00 H new ATOM 225 N GLN A 116 5.465 -11.605 -2.129 1.00 0.00 N ATOM 226 CA GLN A 116 4.148 -12.210 -2.024 1.00 0.00 C ATOM 227 C GLN A 116 4.243 -13.577 -1.344 1.00 0.00 C ATOM 228 O GLN A 116 3.464 -13.882 -0.443 1.00 0.00 O ATOM 229 CB GLN A 116 3.488 -12.328 -3.400 1.00 0.00 C ATOM 230 CG GLN A 116 3.433 -10.969 -4.101 1.00 0.00 C ATOM 231 CD GLN A 116 1.987 -10.551 -4.375 1.00 0.00 C ATOM 232 OE1 GLN A 116 1.173 -10.412 -3.476 1.00 0.00 O ATOM 233 NE2 GLN A 116 1.713 -10.360 -5.662 1.00 0.00 N ATOM 0 H GLN A 116 5.827 -11.533 -3.080 1.00 0.00 H new ATOM 0 HA GLN A 116 3.521 -11.563 -1.410 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.044 -13.036 -4.015 1.00 0.00 H new ATOM 0 HB3 GLN A 116 2.479 -12.726 -3.290 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.922 -10.217 -3.482 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.985 -11.017 -5.039 1.00 0.00 H new ATOM 0 HE21 GLN A 116 2.441 -10.494 -6.364 1.00 0.00 H new ATOM 0 HE22 GLN A 116 0.775 -10.080 -5.948 1.00 0.00 H new ATOM 242 N GLU A 117 5.208 -14.363 -1.800 1.00 0.00 N ATOM 243 CA GLU A 117 5.416 -15.690 -1.246 1.00 0.00 C ATOM 244 C GLU A 117 5.344 -15.645 0.282 1.00 0.00 C ATOM 245 O GLU A 117 4.699 -16.489 0.902 1.00 0.00 O ATOM 246 CB GLU A 117 6.749 -16.277 -1.714 1.00 0.00 C ATOM 247 CG GLU A 117 7.006 -15.947 -3.186 1.00 0.00 C ATOM 248 CD GLU A 117 5.697 -15.915 -3.977 1.00 0.00 C ATOM 249 OE1 GLU A 117 4.877 -16.832 -3.757 1.00 0.00 O ATOM 250 OE2 GLU A 117 5.546 -14.973 -4.785 1.00 0.00 O ATOM 0 H GLU A 117 5.854 -14.106 -2.546 1.00 0.00 H new ATOM 0 HA GLU A 117 4.622 -16.342 -1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 117 7.560 -15.882 -1.102 1.00 0.00 H new ATOM 0 HB3 GLU A 117 6.743 -17.358 -1.575 1.00 0.00 H new ATOM 0 HG2 GLU A 117 7.506 -14.982 -3.264 1.00 0.00 H new ATOM 0 HG3 GLU A 117 7.678 -16.690 -3.617 1.00 0.00 H new ATOM 257 N HIS A 118 6.014 -14.650 0.845 1.00 0.00 N ATOM 258 CA HIS A 118 6.033 -14.483 2.288 1.00 0.00 C ATOM 259 C HIS A 118 4.599 -14.440 2.820 1.00 0.00 C ATOM 260 O HIS A 118 4.286 -15.076 3.825 1.00 0.00 O ATOM 261 CB HIS A 118 6.850 -13.251 2.682 1.00 0.00 C ATOM 262 CG HIS A 118 8.312 -13.340 2.316 1.00 0.00 C ATOM 263 ND1 HIS A 118 9.246 -12.405 2.728 1.00 0.00 N ATOM 264 CD2 HIS A 118 8.991 -14.261 1.573 1.00 0.00 C ATOM 265 CE1 HIS A 118 10.430 -12.757 2.249 1.00 0.00 C ATOM 266 NE2 HIS A 118 10.269 -13.908 1.534 1.00 0.00 N ATOM 0 H HIS A 118 6.548 -13.951 0.328 1.00 0.00 H new ATOM 0 HA HIS A 118 6.528 -15.337 2.750 1.00 0.00 H new ATOM 0 HB2 HIS A 118 6.419 -12.373 2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 118 6.764 -13.100 3.758 1.00 0.00 H new ATOM 0 HD2 HIS A 118 8.561 -15.130 1.097 1.00 0.00 H new ATOM 0 HE1 HIS A 118 11.359 -12.226 2.398 1.00 0.00 H new ATOM 0 HE2 HIS A 118 11.010 -14.414 1.049 1.00 0.00 H new ATOM 275 N LEU A 119 3.767 -13.683 2.120 1.00 0.00 N ATOM 276 CA LEU A 119 2.373 -13.548 2.509 1.00 0.00 C ATOM 277 C LEU A 119 1.658 -14.884 2.303 1.00 0.00 C ATOM 278 O LEU A 119 1.175 -15.488 3.260 1.00 0.00 O ATOM 279 CB LEU A 119 1.720 -12.380 1.766 1.00 0.00 C ATOM 280 CG LEU A 119 0.202 -12.460 1.593 1.00 0.00 C ATOM 281 CD1 LEU A 119 -0.468 -12.977 2.868 1.00 0.00 C ATOM 282 CD2 LEU A 119 -0.371 -11.112 1.151 1.00 0.00 C ATOM 0 H LEU A 119 4.031 -13.157 1.287 1.00 0.00 H new ATOM 0 HA LEU A 119 2.296 -13.305 3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 119 1.957 -11.459 2.298 1.00 0.00 H new ATOM 0 HB3 LEU A 119 2.175 -12.304 0.778 1.00 0.00 H new ATOM 0 HG LEU A 119 -0.015 -13.177 0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 119 -1.547 -13.024 2.719 1.00 0.00 H new ATOM 0 HD12 LEU A 119 -0.090 -13.973 3.100 1.00 0.00 H new ATOM 0 HD13 LEU A 119 -0.246 -12.303 3.695 1.00 0.00 H new ATOM 0 HD21 LEU A 119 -1.452 -11.196 1.035 1.00 0.00 H new ATOM 0 HD22 LEU A 119 -0.144 -10.356 1.903 1.00 0.00 H new ATOM 0 HD23 LEU A 119 0.074 -10.822 0.199 1.00 0.00 H new ATOM 294 N LYS A 120 1.615 -15.308 1.048 1.00 0.00 N ATOM 295 CA LYS A 120 0.967 -16.563 0.704 1.00 0.00 C ATOM 296 C LYS A 120 1.426 -17.651 1.677 1.00 0.00 C ATOM 297 O LYS A 120 0.605 -18.282 2.341 1.00 0.00 O ATOM 298 CB LYS A 120 1.214 -16.908 -0.765 1.00 0.00 C ATOM 299 CG LYS A 120 -0.058 -16.718 -1.594 1.00 0.00 C ATOM 300 CD LYS A 120 -1.248 -17.428 -0.943 1.00 0.00 C ATOM 301 CE LYS A 120 -2.196 -17.992 -2.003 1.00 0.00 C ATOM 302 NZ LYS A 120 -1.608 -19.193 -2.637 1.00 0.00 N ATOM 0 H LYS A 120 2.018 -14.805 0.257 1.00 0.00 H new ATOM 0 HA LYS A 120 -0.114 -16.476 0.809 1.00 0.00 H new ATOM 0 HB2 LYS A 120 2.009 -16.276 -1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 120 1.555 -17.940 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 120 -0.275 -15.655 -1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 120 0.097 -17.108 -2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 120 -0.890 -18.235 -0.304 1.00 0.00 H new ATOM 0 HD3 LYS A 120 -1.787 -16.730 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 120 -3.152 -18.246 -1.546 1.00 0.00 H new ATOM 0 HE3 LYS A 120 -2.396 -17.234 -2.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 -2.356 -19.734 -3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 -0.891 -18.903 -3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 -1.163 -19.787 -1.909 1.00 0.00 H new ATOM 316 N ARG A 121 2.737 -17.839 1.731 1.00 0.00 N ATOM 317 CA ARG A 121 3.314 -18.840 2.611 1.00 0.00 C ATOM 318 C ARG A 121 2.898 -18.577 4.059 1.00 0.00 C ATOM 319 O ARG A 121 2.671 -19.514 4.825 1.00 0.00 O ATOM 320 CB ARG A 121 4.841 -18.841 2.518 1.00 0.00 C ATOM 321 CG ARG A 121 5.421 -20.156 3.039 1.00 0.00 C ATOM 322 CD ARG A 121 5.396 -20.199 4.569 1.00 0.00 C ATOM 323 NE ARG A 121 6.762 -20.424 5.092 1.00 0.00 N ATOM 324 CZ ARG A 121 7.181 -21.579 5.628 1.00 0.00 C ATOM 325 NH1 ARG A 121 6.813 -22.744 5.079 1.00 0.00 N ATOM 326 NH2 ARG A 121 7.966 -21.566 6.714 1.00 0.00 N ATOM 0 H ARG A 121 3.416 -17.314 1.179 1.00 0.00 H new ATOM 0 HA ARG A 121 2.942 -19.814 2.294 1.00 0.00 H new ATOM 0 HB2 ARG A 121 5.146 -18.690 1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 121 5.244 -18.008 3.094 1.00 0.00 H new ATOM 0 HG2 ARG A 121 4.849 -20.993 2.639 1.00 0.00 H new ATOM 0 HG3 ARG A 121 6.446 -20.271 2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 121 4.997 -19.263 4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 121 4.732 -20.995 4.908 1.00 0.00 H new ATOM 0 HE ARG A 121 7.426 -19.652 5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 121 6.214 -22.752 4.253 1.00 0.00 H new ATOM 0 HH12 ARG A 121 7.132 -23.623 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 121 8.244 -20.678 7.132 1.00 0.00 H new ATOM 0 HH22 ARG A 121 8.286 -22.444 7.123 1.00 0.00 H new ATOM 340 N HIS A 122 2.811 -17.298 4.393 1.00 0.00 N ATOM 341 CA HIS A 122 2.427 -16.899 5.737 1.00 0.00 C ATOM 342 C HIS A 122 0.994 -17.356 6.017 1.00 0.00 C ATOM 343 O HIS A 122 0.714 -17.919 7.075 1.00 0.00 O ATOM 344 CB HIS A 122 2.618 -15.394 5.932 1.00 0.00 C ATOM 345 CG HIS A 122 1.733 -14.796 7.001 1.00 0.00 C ATOM 346 ND1 HIS A 122 2.042 -14.855 8.348 1.00 0.00 N ATOM 347 CD2 HIS A 122 0.549 -14.127 6.905 1.00 0.00 C ATOM 348 CE1 HIS A 122 1.079 -14.247 9.025 1.00 0.00 C ATOM 349 NE2 HIS A 122 0.154 -13.796 8.129 1.00 0.00 N ATOM 0 H HIS A 122 3.000 -16.524 3.756 1.00 0.00 H new ATOM 0 HA HIS A 122 3.076 -17.386 6.465 1.00 0.00 H new ATOM 0 HB2 HIS A 122 3.660 -15.200 6.187 1.00 0.00 H new ATOM 0 HB3 HIS A 122 2.422 -14.888 4.987 1.00 0.00 H new ATOM 0 HD1 HIS A 122 2.870 -15.292 8.752 1.00 0.00 H new ATOM 0 HD2 HIS A 122 0.022 -13.904 5.989 1.00 0.00 H new ATOM 0 HE1 HIS A 122 1.034 -14.129 10.098 1.00 0.00 H new ATOM 357 N TYR A 123 0.125 -17.097 5.052 1.00 0.00 N ATOM 358 CA TYR A 123 -1.273 -17.476 5.182 1.00 0.00 C ATOM 359 C TYR A 123 -1.407 -18.909 5.700 1.00 0.00 C ATOM 360 O TYR A 123 -2.450 -19.284 6.234 1.00 0.00 O ATOM 361 CB TYR A 123 -1.864 -17.398 3.773 1.00 0.00 C ATOM 362 CG TYR A 123 -3.023 -16.409 3.638 1.00 0.00 C ATOM 363 CD1 TYR A 123 -4.265 -16.728 4.147 1.00 0.00 C ATOM 364 CD2 TYR A 123 -2.826 -15.196 3.008 1.00 0.00 C ATOM 365 CE1 TYR A 123 -5.356 -15.797 4.020 1.00 0.00 C ATOM 366 CE2 TYR A 123 -3.917 -14.266 2.880 1.00 0.00 C ATOM 367 CZ TYR A 123 -5.129 -14.611 3.393 1.00 0.00 C ATOM 368 OH TYR A 123 -6.159 -13.732 3.272 1.00 0.00 O ATOM 0 H TYR A 123 0.361 -16.629 4.177 1.00 0.00 H new ATOM 0 HA TYR A 123 -1.784 -16.820 5.887 1.00 0.00 H new ATOM 0 HB2 TYR A 123 -1.076 -17.116 3.075 1.00 0.00 H new ATOM 0 HB3 TYR A 123 -2.210 -18.389 3.480 1.00 0.00 H new ATOM 0 HD1 TYR A 123 -4.419 -17.676 4.641 1.00 0.00 H new ATOM 0 HD2 TYR A 123 -1.853 -14.945 2.611 1.00 0.00 H new ATOM 0 HE1 TYR A 123 -6.333 -16.035 4.414 1.00 0.00 H new ATOM 0 HE2 TYR A 123 -3.777 -13.315 2.388 1.00 0.00 H new ATOM 0 HH TYR A 123 -5.850 -12.928 2.804 1.00 0.00 H new ATOM 378 N ARG A 124 -0.337 -19.670 5.526 1.00 0.00 N ATOM 379 CA ARG A 124 -0.322 -21.053 5.968 1.00 0.00 C ATOM 380 C ARG A 124 -0.680 -21.139 7.453 1.00 0.00 C ATOM 381 O ARG A 124 -0.846 -22.231 7.994 1.00 0.00 O ATOM 382 CB ARG A 124 1.052 -21.688 5.746 1.00 0.00 C ATOM 383 CG ARG A 124 1.824 -21.801 7.061 1.00 0.00 C ATOM 384 CD ARG A 124 2.228 -20.420 7.580 1.00 0.00 C ATOM 385 NE ARG A 124 3.040 -20.557 8.809 1.00 0.00 N ATOM 386 CZ ARG A 124 4.241 -21.150 8.855 1.00 0.00 C ATOM 387 NH1 ARG A 124 4.941 -21.331 7.727 1.00 0.00 N ATOM 388 NH2 ARG A 124 4.741 -21.561 10.027 1.00 0.00 N ATOM 0 H ARG A 124 0.527 -19.354 5.084 1.00 0.00 H new ATOM 0 HA ARG A 124 -1.061 -21.597 5.379 1.00 0.00 H new ATOM 0 HB2 ARG A 124 0.932 -22.677 5.305 1.00 0.00 H new ATOM 0 HB3 ARG A 124 1.622 -21.089 5.036 1.00 0.00 H new ATOM 0 HG2 ARG A 124 1.209 -22.308 7.805 1.00 0.00 H new ATOM 0 HG3 ARG A 124 2.714 -22.412 6.913 1.00 0.00 H new ATOM 0 HD2 ARG A 124 2.796 -19.888 6.817 1.00 0.00 H new ATOM 0 HD3 ARG A 124 1.338 -19.826 7.787 1.00 0.00 H new ATOM 0 HE ARG A 124 2.662 -20.176 9.676 1.00 0.00 H new ATOM 0 HH11 ARG A 124 4.560 -21.018 6.834 1.00 0.00 H new ATOM 0 HH12 ARG A 124 5.855 -21.782 7.761 1.00 0.00 H new ATOM 0 HH21 ARG A 124 4.208 -21.423 10.886 1.00 0.00 H new ATOM 0 HH22 ARG A 124 5.655 -22.012 10.061 1.00 0.00 H new ATOM 402 N SER A 125 -0.790 -19.972 8.071 1.00 0.00 N ATOM 403 CA SER A 125 -1.127 -19.901 9.483 1.00 0.00 C ATOM 404 C SER A 125 -2.505 -19.263 9.662 1.00 0.00 C ATOM 405 O SER A 125 -2.852 -18.823 10.757 1.00 0.00 O ATOM 406 CB SER A 125 -0.072 -19.112 10.261 1.00 0.00 C ATOM 407 OG SER A 125 -0.142 -17.715 9.989 1.00 0.00 O ATOM 0 H SER A 125 -0.652 -19.068 7.620 1.00 0.00 H new ATOM 0 HA SER A 125 -1.150 -20.916 9.880 1.00 0.00 H new ATOM 0 HB2 SER A 125 -0.208 -19.281 11.329 1.00 0.00 H new ATOM 0 HB3 SER A 125 0.920 -19.482 10.004 1.00 0.00 H new ATOM 0 HG SER A 125 0.125 -17.549 9.061 1.00 0.00 H new ATOM 413 N HIS A 126 -3.254 -19.233 8.568 1.00 0.00 N ATOM 414 CA HIS A 126 -4.587 -18.656 8.591 1.00 0.00 C ATOM 415 C HIS A 126 -5.600 -19.684 8.081 1.00 0.00 C ATOM 416 O HIS A 126 -6.803 -19.426 8.077 1.00 0.00 O ATOM 417 CB HIS A 126 -4.625 -17.345 7.803 1.00 0.00 C ATOM 418 CG HIS A 126 -3.823 -16.229 8.427 1.00 0.00 C ATOM 419 ND1 HIS A 126 -3.639 -16.112 9.794 1.00 0.00 N ATOM 420 CD2 HIS A 126 -3.158 -15.184 7.858 1.00 0.00 C ATOM 421 CE1 HIS A 126 -2.896 -15.040 10.026 1.00 0.00 C ATOM 422 NE2 HIS A 126 -2.598 -14.466 8.824 1.00 0.00 N ATOM 0 H HIS A 126 -2.963 -19.599 7.661 1.00 0.00 H new ATOM 0 HA HIS A 126 -4.861 -18.405 9.616 1.00 0.00 H new ATOM 0 HB2 HIS A 126 -4.251 -17.528 6.796 1.00 0.00 H new ATOM 0 HB3 HIS A 126 -5.661 -17.022 7.705 1.00 0.00 H new ATOM 0 HD1 HIS A 126 -4.012 -16.744 10.502 1.00 0.00 H new ATOM 0 HD2 HIS A 126 -3.097 -14.975 6.800 1.00 0.00 H new ATOM 0 HE1 HIS A 126 -2.581 -14.683 10.996 1.00 0.00 H new