USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 79 CYS SG : rot 70:sc= 0.525 USER MOD Set 1.2: A 82 CYS SG : rot -60:sc= 1.3 USER MOD Set 1.3: A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 95 HIS : no HD1:sc= 0.632 K(o=1.9,f=-3.4!) USER MOD Set 1.5: A 99 HIS : no HD1:sc= -0.605 K(o=1.9,f=0.26) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0712 USER MOD Single : A 88 GLN : amide:sc= -0.0299 K(o=-0.03,f=-1.4) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 SER OG : rot 180:sc= -0.259 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 76 -10.382 -2.295 4.477 1.00 0.00 N ATOM 108 CA VAL A 76 -9.146 -2.754 5.100 1.00 0.00 C ATOM 109 C VAL A 76 -7.999 -1.790 4.820 1.00 0.00 C ATOM 110 O VAL A 76 -7.838 -1.310 3.697 1.00 0.00 O ATOM 111 CB VAL A 76 -8.755 -4.159 4.605 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.806 -5.180 5.012 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.559 -4.156 3.096 1.00 0.00 C ATOM 0 HA VAL A 76 -9.329 -2.794 6.174 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.811 -4.440 5.071 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.513 -6.167 4.654 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.893 -5.200 6.098 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.767 -4.907 4.576 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -8.283 -5.157 2.763 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.486 -3.854 2.609 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.767 -3.455 2.833 1.00 0.00 H new ATOM 123 N TYR A 77 -7.203 -1.512 5.846 1.00 0.00 N ATOM 124 CA TYR A 77 -6.070 -0.604 5.711 1.00 0.00 C ATOM 125 C TYR A 77 -5.006 -1.193 4.791 1.00 0.00 C ATOM 126 O TYR A 77 -4.172 -1.990 5.220 1.00 0.00 O ATOM 127 CB TYR A 77 -5.465 -0.303 7.083 1.00 0.00 C ATOM 128 CG TYR A 77 -6.126 0.855 7.796 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.509 0.931 7.905 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.368 1.872 8.363 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.118 1.987 8.555 1.00 0.00 C ATOM 132 CE2 TYR A 77 -5.968 2.931 9.016 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.343 2.984 9.109 1.00 0.00 C ATOM 134 OH TYR A 77 -7.945 4.037 9.759 1.00 0.00 O ATOM 0 H TYR A 77 -7.321 -1.902 6.781 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.432 0.325 5.269 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.540 -1.193 7.707 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.403 -0.087 6.963 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.119 0.151 7.474 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.291 1.834 8.292 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.195 2.031 8.629 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.364 3.713 9.451 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.258 4.651 10.092 1.00 0.00 H new ATOM 144 N GLU A 78 -5.041 -0.794 3.524 1.00 0.00 N ATOM 145 CA GLU A 78 -4.080 -1.283 2.542 1.00 0.00 C ATOM 146 C GLU A 78 -3.097 -0.184 2.149 1.00 0.00 C ATOM 147 O GLU A 78 -3.496 0.935 1.825 1.00 0.00 O ATOM 148 CB GLU A 78 -4.806 -1.801 1.299 1.00 0.00 C ATOM 149 CG GLU A 78 -4.047 -2.891 0.561 1.00 0.00 C ATOM 150 CD GLU A 78 -4.619 -3.171 -0.815 1.00 0.00 C ATOM 151 OE1 GLU A 78 -4.362 -2.372 -1.739 1.00 0.00 O ATOM 152 OE2 GLU A 78 -5.323 -4.192 -0.967 1.00 0.00 O ATOM 0 H GLU A 78 -5.724 -0.134 3.153 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.521 -2.102 2.995 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.783 -2.185 1.593 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -4.983 -0.968 0.618 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -3.002 -2.598 0.463 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -4.067 -3.807 1.152 1.00 0.00 H new ATOM 159 N CYS A 79 -1.809 -0.511 2.182 1.00 0.00 N ATOM 160 CA CYS A 79 -0.768 0.447 1.831 1.00 0.00 C ATOM 161 C CYS A 79 -0.933 0.928 0.392 1.00 0.00 C ATOM 162 O CYS A 79 -1.053 0.123 -0.531 1.00 0.00 O ATOM 163 CB CYS A 79 0.615 -0.182 2.014 1.00 0.00 C ATOM 164 SG CYS A 79 1.972 1.027 2.129 1.00 0.00 S ATOM 0 H CYS A 79 -1.462 -1.432 2.448 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.861 1.306 2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.608 -0.792 2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.811 -0.853 1.178 1.00 0.00 H new ATOM 0 HG CYS A 79 1.886 1.670 3.256 1.00 0.00 H new ATOM 169 N GLN A 80 -0.938 2.245 0.211 1.00 0.00 N ATOM 170 CA GLN A 80 -1.089 2.832 -1.114 1.00 0.00 C ATOM 171 C GLN A 80 0.264 3.249 -1.682 1.00 0.00 C ATOM 172 O GLN A 80 0.351 4.182 -2.481 1.00 0.00 O ATOM 173 CB GLN A 80 -2.025 4.041 -1.056 1.00 0.00 C ATOM 174 CG GLN A 80 -3.497 3.667 -0.985 1.00 0.00 C ATOM 175 CD GLN A 80 -4.405 4.879 -0.922 1.00 0.00 C ATOM 176 OE1 GLN A 80 -4.973 5.296 -1.931 1.00 0.00 O ATOM 177 NE2 GLN A 80 -4.546 5.453 0.268 1.00 0.00 N ATOM 0 H GLN A 80 -0.839 2.925 0.965 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.522 2.077 -1.771 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.770 4.646 -0.186 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -1.858 4.662 -1.936 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -3.758 3.067 -1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.668 3.044 -0.107 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -4.056 5.074 1.078 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -5.144 6.273 0.371 1.00 0.00 H new ATOM 186 N GLU A 81 1.316 2.552 -1.265 1.00 0.00 N ATOM 187 CA GLU A 81 2.664 2.852 -1.732 1.00 0.00 C ATOM 188 C GLU A 81 3.359 1.590 -2.235 1.00 0.00 C ATOM 189 O GLU A 81 3.967 1.588 -3.305 1.00 0.00 O ATOM 190 CB GLU A 81 3.487 3.488 -0.609 1.00 0.00 C ATOM 191 CG GLU A 81 3.301 4.991 -0.494 1.00 0.00 C ATOM 192 CD GLU A 81 4.060 5.756 -1.561 1.00 0.00 C ATOM 193 OE1 GLU A 81 3.662 5.679 -2.742 1.00 0.00 O ATOM 194 OE2 GLU A 81 5.052 6.432 -1.215 1.00 0.00 O ATOM 0 H GLU A 81 1.261 1.776 -0.605 1.00 0.00 H new ATOM 0 HA GLU A 81 2.586 3.557 -2.559 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.214 3.023 0.338 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.542 3.273 -0.777 1.00 0.00 H new ATOM 0 HG2 GLU A 81 2.240 5.229 -0.567 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.634 5.320 0.490 1.00 0.00 H new ATOM 201 N CYS A 82 3.264 0.519 -1.455 1.00 0.00 N ATOM 202 CA CYS A 82 3.884 -0.750 -1.818 1.00 0.00 C ATOM 203 C CYS A 82 2.824 -1.809 -2.109 1.00 0.00 C ATOM 204 O CYS A 82 3.062 -2.750 -2.865 1.00 0.00 O ATOM 205 CB CYS A 82 4.807 -1.231 -0.697 1.00 0.00 C ATOM 206 SG CYS A 82 3.932 -1.758 0.811 1.00 0.00 S ATOM 0 H CYS A 82 2.763 0.504 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 82 4.473 -0.592 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.406 -2.063 -1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.499 -0.429 -0.441 1.00 0.00 H new ATOM 0 HG CYS A 82 3.236 -0.764 1.279 1.00 0.00 H new ATOM 211 N GLY A 83 1.652 -1.647 -1.502 1.00 0.00 N ATOM 212 CA GLY A 83 0.573 -2.596 -1.708 1.00 0.00 C ATOM 213 C GLY A 83 0.597 -3.729 -0.701 1.00 0.00 C ATOM 214 O GLY A 83 0.993 -4.849 -1.024 1.00 0.00 O ATOM 0 H GLY A 83 1.431 -0.876 -0.872 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.382 -2.075 -1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.642 -3.007 -2.715 1.00 0.00 H new ATOM 218 N LYS A 84 0.173 -3.438 0.524 1.00 0.00 N ATOM 219 CA LYS A 84 0.148 -4.440 1.583 1.00 0.00 C ATOM 220 C LYS A 84 -1.004 -4.180 2.550 1.00 0.00 C ATOM 221 O LYS A 84 -1.157 -3.072 3.063 1.00 0.00 O ATOM 222 CB LYS A 84 1.476 -4.442 2.344 1.00 0.00 C ATOM 223 CG LYS A 84 2.604 -5.129 1.596 1.00 0.00 C ATOM 224 CD LYS A 84 3.867 -5.205 2.437 1.00 0.00 C ATOM 225 CE LYS A 84 4.891 -6.148 1.824 1.00 0.00 C ATOM 226 NZ LYS A 84 5.790 -5.444 0.868 1.00 0.00 N ATOM 0 H LYS A 84 -0.158 -2.516 0.808 1.00 0.00 H new ATOM 0 HA LYS A 84 -0.000 -5.416 1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.765 -3.413 2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.334 -4.937 3.305 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.294 -6.135 1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.812 -4.588 0.673 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.300 -4.210 2.535 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.616 -5.543 3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.487 -6.602 2.616 1.00 0.00 H new ATOM 0 HE3 LYS A 84 4.376 -6.958 1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 6.473 -6.120 0.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 5.224 -5.032 0.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 6.301 -4.687 1.365 1.00 0.00 H new ATOM 240 N SER A 85 -1.809 -5.209 2.794 1.00 0.00 N ATOM 241 CA SER A 85 -2.948 -5.092 3.697 1.00 0.00 C ATOM 242 C SER A 85 -2.534 -5.390 5.134 1.00 0.00 C ATOM 243 O SER A 85 -1.582 -6.132 5.377 1.00 0.00 O ATOM 244 CB SER A 85 -4.066 -6.043 3.268 1.00 0.00 C ATOM 245 OG SER A 85 -3.537 -7.233 2.708 1.00 0.00 O ATOM 0 H SER A 85 -1.693 -6.133 2.379 1.00 0.00 H new ATOM 0 HA SER A 85 -3.315 -4.067 3.648 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.689 -6.288 4.128 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.708 -5.549 2.539 1.00 0.00 H new ATOM 0 HG SER A 85 -4.272 -7.825 2.443 1.00 0.00 H new ATOM 251 N PHE A 86 -3.256 -4.807 6.085 1.00 0.00 N ATOM 252 CA PHE A 86 -2.965 -5.008 7.499 1.00 0.00 C ATOM 253 C PHE A 86 -4.245 -5.270 8.287 1.00 0.00 C ATOM 254 O PHE A 86 -5.319 -4.787 7.925 1.00 0.00 O ATOM 255 CB PHE A 86 -2.241 -3.788 8.072 1.00 0.00 C ATOM 256 CG PHE A 86 -0.883 -3.560 7.473 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.746 -2.892 6.267 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.257 -4.015 8.115 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.502 -2.681 5.713 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.508 -3.807 7.566 1.00 0.00 C ATOM 261 CZ PHE A 86 1.631 -3.140 6.363 1.00 0.00 C ATOM 0 H PHE A 86 -4.048 -4.191 5.901 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.319 -5.881 7.589 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.854 -2.902 7.909 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.138 -3.910 9.150 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.625 -2.532 5.754 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.167 -4.538 9.055 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.595 -2.158 4.773 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.389 -4.166 8.077 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.608 -2.978 5.931 1.00 0.00 H new ATOM 271 N ARG A 87 -4.124 -6.039 9.364 1.00 0.00 N ATOM 272 CA ARG A 87 -5.271 -6.367 10.202 1.00 0.00 C ATOM 273 C ARG A 87 -5.713 -5.155 11.017 1.00 0.00 C ATOM 274 O ARG A 87 -6.880 -4.765 10.984 1.00 0.00 O ATOM 275 CB ARG A 87 -4.930 -7.528 11.138 1.00 0.00 C ATOM 276 CG ARG A 87 -5.089 -8.896 10.494 1.00 0.00 C ATOM 277 CD ARG A 87 -4.602 -10.004 11.414 1.00 0.00 C ATOM 278 NE ARG A 87 -5.484 -10.188 12.564 1.00 0.00 N ATOM 279 CZ ARG A 87 -6.633 -10.851 12.511 1.00 0.00 C ATOM 280 NH1 ARG A 87 -7.038 -11.391 11.370 1.00 0.00 N ATOM 281 NH2 ARG A 87 -7.380 -10.975 13.601 1.00 0.00 N ATOM 0 H ARG A 87 -3.243 -6.447 9.677 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.093 -6.664 9.550 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -3.902 -7.415 11.483 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -5.570 -7.474 12.019 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -6.137 -9.063 10.245 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -4.530 -8.926 9.559 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -4.536 -10.937 10.854 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -3.596 -9.770 11.762 1.00 0.00 H new ATOM 0 HE ARG A 87 -5.201 -9.785 13.457 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -6.466 -11.298 10.530 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -7.921 -11.900 11.332 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -7.072 -10.561 14.481 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -8.263 -11.485 13.559 1.00 0.00 H new ATOM 295 N GLN A 88 -4.773 -4.566 11.749 1.00 0.00 N ATOM 296 CA GLN A 88 -5.066 -3.399 12.573 1.00 0.00 C ATOM 297 C GLN A 88 -4.686 -2.112 11.850 1.00 0.00 C ATOM 298 O GLN A 88 -3.872 -2.122 10.927 1.00 0.00 O ATOM 299 CB GLN A 88 -4.319 -3.489 13.905 1.00 0.00 C ATOM 300 CG GLN A 88 -4.684 -4.716 14.726 1.00 0.00 C ATOM 301 CD GLN A 88 -3.640 -5.049 15.773 1.00 0.00 C ATOM 302 OE1 GLN A 88 -2.644 -4.339 15.922 1.00 0.00 O ATOM 303 NE2 GLN A 88 -3.862 -6.133 16.507 1.00 0.00 N ATOM 0 H GLN A 88 -3.803 -4.877 11.788 1.00 0.00 H new ATOM 0 HA GLN A 88 -6.139 -3.382 12.766 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -3.247 -3.498 13.711 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.529 -2.594 14.491 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -5.643 -4.549 15.215 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -4.810 -5.570 14.060 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -4.700 -6.692 16.350 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -3.194 -6.406 17.228 1.00 0.00 H new ATOM 312 N LYS A 89 -5.282 -1.003 12.275 1.00 0.00 N ATOM 313 CA LYS A 89 -5.007 0.295 11.669 1.00 0.00 C ATOM 314 C LYS A 89 -3.588 0.754 11.987 1.00 0.00 C ATOM 315 O LYS A 89 -2.831 1.131 11.093 1.00 0.00 O ATOM 316 CB LYS A 89 -6.014 1.336 12.162 1.00 0.00 C ATOM 317 CG LYS A 89 -7.462 0.914 11.983 1.00 0.00 C ATOM 318 CD LYS A 89 -8.407 1.820 12.754 1.00 0.00 C ATOM 319 CE LYS A 89 -9.673 1.084 13.167 1.00 0.00 C ATOM 320 NZ LYS A 89 -10.583 0.856 12.011 1.00 0.00 N ATOM 0 H LYS A 89 -5.959 -0.977 13.037 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.103 0.190 10.588 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.830 1.535 13.218 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.848 2.271 11.627 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.720 0.935 10.924 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.586 -0.115 12.321 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -7.902 2.204 13.641 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.670 2.681 12.139 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.407 0.126 13.614 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.195 1.659 13.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.434 0.352 12.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -10.857 1.771 11.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -10.094 0.285 11.292 1.00 0.00 H new ATOM 334 N GLY A 90 -3.233 0.718 13.268 1.00 0.00 N ATOM 335 CA GLY A 90 -1.904 1.132 13.681 1.00 0.00 C ATOM 336 C GLY A 90 -0.809 0.385 12.946 1.00 0.00 C ATOM 337 O GLY A 90 0.284 0.914 12.743 1.00 0.00 O ATOM 0 H GLY A 90 -3.841 0.410 14.027 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.790 2.202 13.507 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.793 0.970 14.753 1.00 0.00 H new ATOM 341 N SER A 91 -1.101 -0.849 12.548 1.00 0.00 N ATOM 342 CA SER A 91 -0.131 -1.672 11.837 1.00 0.00 C ATOM 343 C SER A 91 0.359 -0.967 10.575 1.00 0.00 C ATOM 344 O SER A 91 1.555 -0.950 10.284 1.00 0.00 O ATOM 345 CB SER A 91 -0.747 -3.024 11.472 1.00 0.00 C ATOM 346 OG SER A 91 -1.112 -3.749 12.634 1.00 0.00 O ATOM 0 H SER A 91 -2.002 -1.301 12.706 1.00 0.00 H new ATOM 0 HA SER A 91 0.722 -1.835 12.496 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.625 -2.870 10.845 1.00 0.00 H new ATOM 0 HB3 SER A 91 -0.035 -3.605 10.886 1.00 0.00 H new ATOM 0 HG SER A 91 -1.505 -4.608 12.374 1.00 0.00 H new ATOM 352 N LEU A 92 -0.575 -0.386 9.830 1.00 0.00 N ATOM 353 CA LEU A 92 -0.240 0.322 8.599 1.00 0.00 C ATOM 354 C LEU A 92 0.394 1.675 8.904 1.00 0.00 C ATOM 355 O LEU A 92 1.282 2.134 8.184 1.00 0.00 O ATOM 356 CB LEU A 92 -1.493 0.515 7.742 1.00 0.00 C ATOM 357 CG LEU A 92 -1.331 1.402 6.507 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.252 0.848 5.589 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.653 1.528 5.764 1.00 0.00 C ATOM 0 H LEU A 92 -1.570 -0.391 10.056 1.00 0.00 H new ATOM 0 HA LEU A 92 0.482 -0.280 8.047 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -1.841 -0.465 7.417 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.276 0.940 8.370 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.025 2.396 6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.151 1.492 4.716 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.697 0.811 6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.528 -0.157 5.269 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.519 2.163 4.888 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -2.989 0.540 5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.400 1.972 6.423 1.00 0.00 H new ATOM 371 N THR A 93 -0.064 2.310 9.978 1.00 0.00 N ATOM 372 CA THR A 93 0.459 3.609 10.380 1.00 0.00 C ATOM 373 C THR A 93 1.966 3.551 10.599 1.00 0.00 C ATOM 374 O THR A 93 2.707 4.409 10.117 1.00 0.00 O ATOM 375 CB THR A 93 -0.217 4.113 11.669 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.641 4.038 11.537 1.00 0.00 O ATOM 377 CG2 THR A 93 0.194 5.546 11.971 1.00 0.00 C ATOM 0 H THR A 93 -0.797 1.945 10.586 1.00 0.00 H new ATOM 0 HA THR A 93 0.239 4.303 9.569 1.00 0.00 H new ATOM 0 HB THR A 93 0.105 3.478 12.494 1.00 0.00 H new ATOM 0 HG1 THR A 93 -2.063 4.359 12.361 1.00 0.00 H new ATOM 0 HG21 THR A 93 -0.296 5.880 12.886 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.275 5.595 12.100 1.00 0.00 H new ATOM 0 HG23 THR A 93 -0.102 6.191 11.144 1.00 0.00 H new ATOM 385 N LEU A 94 2.414 2.536 11.329 1.00 0.00 N ATOM 386 CA LEU A 94 3.835 2.365 11.611 1.00 0.00 C ATOM 387 C LEU A 94 4.584 1.891 10.370 1.00 0.00 C ATOM 388 O LEU A 94 5.781 2.140 10.222 1.00 0.00 O ATOM 389 CB LEU A 94 4.032 1.366 12.753 1.00 0.00 C ATOM 390 CG LEU A 94 3.817 1.910 14.166 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.581 0.772 15.146 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.008 2.752 14.600 1.00 0.00 C ATOM 0 H LEU A 94 1.814 1.819 11.736 1.00 0.00 H new ATOM 0 HA LEU A 94 4.240 3.332 11.909 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.349 0.530 12.599 1.00 0.00 H new ATOM 0 HB3 LEU A 94 5.044 0.967 12.689 1.00 0.00 H new ATOM 0 HG LEU A 94 2.931 2.545 14.159 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.430 1.178 16.146 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.697 0.210 14.845 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.447 0.110 15.150 1.00 0.00 H new ATOM 0 HD21 LEU A 94 4.838 3.131 15.608 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.910 2.139 14.590 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.131 3.590 13.913 1.00 0.00 H new ATOM 404 N HIS A 95 3.872 1.208 9.480 1.00 0.00 N ATOM 405 CA HIS A 95 4.468 0.700 8.250 1.00 0.00 C ATOM 406 C HIS A 95 4.828 1.846 7.308 1.00 0.00 C ATOM 407 O HIS A 95 5.709 1.710 6.460 1.00 0.00 O ATOM 408 CB HIS A 95 3.510 -0.266 7.554 1.00 0.00 C ATOM 409 CG HIS A 95 3.974 -0.696 6.196 1.00 0.00 C ATOM 410 ND1 HIS A 95 5.020 -1.572 6.001 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.526 -0.366 4.962 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.198 -1.762 4.706 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.303 -1.042 4.053 1.00 0.00 N ATOM 0 H HIS A 95 2.881 0.993 9.588 1.00 0.00 H new ATOM 0 HA HIS A 95 5.382 0.166 8.512 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.379 -1.148 8.180 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.533 0.208 7.462 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.710 0.304 4.735 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.947 -2.397 4.257 1.00 0.00 H new ATOM 0 HE2 HIS A 95 4.205 -0.996 3.039 1.00 0.00 H new ATOM 421 N GLU A 96 4.138 2.972 7.463 1.00 0.00 N ATOM 422 CA GLU A 96 4.385 4.139 6.625 1.00 0.00 C ATOM 423 C GLU A 96 5.748 4.752 6.933 1.00 0.00 C ATOM 424 O GLU A 96 6.239 5.603 6.191 1.00 0.00 O ATOM 425 CB GLU A 96 3.285 5.184 6.831 1.00 0.00 C ATOM 426 CG GLU A 96 1.943 4.777 6.247 1.00 0.00 C ATOM 427 CD GLU A 96 1.001 5.953 6.075 1.00 0.00 C ATOM 428 OE1 GLU A 96 0.605 6.550 7.098 1.00 0.00 O ATOM 429 OE2 GLU A 96 0.661 6.276 4.918 1.00 0.00 O ATOM 0 H GLU A 96 3.405 3.100 8.160 1.00 0.00 H new ATOM 0 HA GLU A 96 4.379 3.815 5.584 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.166 5.369 7.899 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.599 6.124 6.378 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.102 4.299 5.280 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.478 4.036 6.897 1.00 0.00 H new ATOM 436 N ARG A 97 6.352 4.315 8.033 1.00 0.00 N ATOM 437 CA ARG A 97 7.657 4.821 8.440 1.00 0.00 C ATOM 438 C ARG A 97 8.657 4.733 7.292 1.00 0.00 C ATOM 439 O ARG A 97 9.232 5.741 6.877 1.00 0.00 O ATOM 440 CB ARG A 97 8.178 4.036 9.646 1.00 0.00 C ATOM 441 CG ARG A 97 7.603 4.505 10.972 1.00 0.00 C ATOM 442 CD ARG A 97 8.002 3.579 12.111 1.00 0.00 C ATOM 443 NE ARG A 97 9.451 3.423 12.207 1.00 0.00 N ATOM 444 CZ ARG A 97 10.261 4.365 12.678 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.767 5.523 13.092 1.00 0.00 N ATOM 446 NH2 ARG A 97 11.569 4.148 12.734 1.00 0.00 N ATOM 0 H ARG A 97 5.958 3.612 8.658 1.00 0.00 H new ATOM 0 HA ARG A 97 7.542 5.869 8.718 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.943 2.980 9.511 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.264 4.119 9.681 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.952 5.516 11.184 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.516 4.551 10.903 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.617 3.974 13.051 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.541 2.602 11.963 1.00 0.00 H new ATOM 0 HE ARG A 97 9.863 2.544 11.896 1.00 0.00 H new ATOM 0 HH11 ARG A 97 8.762 5.693 13.050 1.00 0.00 H new ATOM 0 HH12 ARG A 97 10.392 6.244 13.453 1.00 0.00 H new ATOM 0 HH21 ARG A 97 11.952 3.258 12.415 1.00 0.00 H new ATOM 0 HH22 ARG A 97 12.191 4.871 13.096 1.00 0.00 H new ATOM 460 N ILE A 98 8.861 3.523 6.782 1.00 0.00 N ATOM 461 CA ILE A 98 9.791 3.305 5.682 1.00 0.00 C ATOM 462 C ILE A 98 9.410 4.142 4.466 1.00 0.00 C ATOM 463 O ILE A 98 10.263 4.496 3.650 1.00 0.00 O ATOM 464 CB ILE A 98 9.841 1.820 5.273 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.511 1.396 4.648 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.168 0.950 6.478 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.482 -0.053 4.215 1.00 0.00 C ATOM 0 H ILE A 98 8.394 2.679 7.113 1.00 0.00 H new ATOM 0 HA ILE A 98 10.776 3.610 6.036 1.00 0.00 H new ATOM 0 HB ILE A 98 10.628 1.689 4.530 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.710 1.568 5.367 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.306 2.029 3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.200 -0.096 6.174 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.137 1.240 6.884 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.401 1.083 7.241 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.509 -0.284 3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.261 -0.227 3.473 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.655 -0.694 5.079 1.00 0.00 H new ATOM 479 N HIS A 99 8.124 4.458 4.351 1.00 0.00 N ATOM 480 CA HIS A 99 7.630 5.257 3.235 1.00 0.00 C ATOM 481 C HIS A 99 7.749 6.748 3.539 1.00 0.00 C ATOM 482 O HIS A 99 6.747 7.431 3.753 1.00 0.00 O ATOM 483 CB HIS A 99 6.175 4.901 2.930 1.00 0.00 C ATOM 484 CG HIS A 99 5.991 3.497 2.445 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.980 2.789 1.796 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.923 2.667 2.518 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.529 1.586 1.489 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.283 1.486 1.917 1.00 0.00 N ATOM 0 H HIS A 99 7.405 4.173 5.017 1.00 0.00 H new ATOM 0 HA HIS A 99 8.242 5.033 2.361 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.578 5.047 3.830 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.791 5.590 2.177 1.00 0.00 H new ATOM 0 HD2 HIS A 99 3.966 2.892 2.966 1.00 0.00 H new ATOM 0 HE1 HIS A 99 7.084 0.815 0.975 1.00 0.00 H new ATOM 0 HE2 HIS A 99 4.686 0.665 1.817 1.00 0.00 H new