USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 345 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 150 LYS NZ :NH3+ -106:sc= -2.18! (180deg=-4.09!) USER MOD Set 1.2: A 153 CYS SG : rot -41:sc= 0.0257 USER MOD Set 2.1: A 132 CYS SG : rot 147:sc= 1.61 USER MOD Set 2.2: A 135 CYS SG : rot 89:sc= -1.08! USER MOD Set 2.3: A 154 HIS : no HD1:sc= -5.3! C(o=-8.4!,f=-17!) USER MOD Set 2.4: A 157 CYS SG : rot 157:sc= -3.67 USER MOD Set 3.1: A 118 HIS :FLIP no HE2:sc= -6.16! F(o=-6.1,f=-3.4!) USER MOD Set 3.2: A 146 CYS SG : rot 165:sc= 1.81 USER MOD Set 3.3: A 149 CYS SG : rot -3:sc= 2.18 USER MOD Set 3.4: A 165 CYS SG : rot 6:sc= -1.22 USER MOD Single : A 142 GLN : amide:sc= -0.191 X(o=-0.19,f=-0.036) USER MOD Single : A 148 ASN :FLIP amide:sc= -0.197 F(o=-0.75,f=-0.2) USER MOD Single : A 152 THR OG1 : rot 180:sc= -1.77 USER MOD Single : A 155 SER OG : rot 180:sc= -0.456 USER MOD Single : A 159 SER OG : rot 180:sc= 0 USER MOD Single : A 162 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 154 N HIS A 118 92.227 6.748 9.292 1.00 5.19 N ATOM 155 CA HIS A 118 92.142 6.019 8.032 1.00 4.46 C ATOM 156 C HIS A 118 90.805 5.297 7.910 1.00 4.06 C ATOM 157 O HIS A 118 90.488 4.416 8.710 1.00 4.20 O ATOM 158 CB HIS A 118 93.289 5.012 7.924 1.00 4.14 C ATOM 159 CG HIS A 118 94.551 5.595 7.368 1.00 4.36 C ATOM 160 ND1 HIS A 118 95.225 5.272 6.239 1.00 4.82 N flip ATOM 161 CD2 HIS A 118 95.215 6.610 8.013 1.00 4.24 C flip ATOM 162 CE1 HIS A 118 96.321 6.095 6.183 1.00 4.97 C flip ATOM 163 NE2 HIS A 118 96.272 6.880 7.270 1.00 4.60 N flip ATOM 0 HA HIS A 118 92.221 6.740 7.218 1.00 4.46 H new ATOM 0 HB2 HIS A 118 93.494 4.601 8.912 1.00 4.14 H new ATOM 0 HB3 HIS A 118 92.974 4.182 7.292 1.00 4.14 H new ATOM 0 HD1 HIS A 118 94.967 4.555 5.561 1.00 4.82 H new ATOM 0 HD2 HIS A 118 94.930 7.089 8.938 1.00 4.24 H new ATOM 0 HE1 HIS A 118 97.078 6.108 5.412 1.00 4.97 H new ATOM 171 N ARG A 119 90.022 5.675 6.904 1.00 3.68 N ATOM 172 CA ARG A 119 88.719 5.061 6.679 1.00 3.29 C ATOM 173 C ARG A 119 88.845 3.829 5.789 1.00 2.55 C ATOM 174 O ARG A 119 88.248 2.789 6.063 1.00 2.42 O ATOM 175 CB ARG A 119 87.761 6.069 6.042 1.00 3.40 C ATOM 176 CG ARG A 119 88.185 6.520 4.653 1.00 3.29 C ATOM 177 CD ARG A 119 87.238 7.569 4.096 1.00 3.67 C ATOM 178 NE ARG A 119 87.954 8.641 3.406 1.00 3.86 N ATOM 179 CZ ARG A 119 87.355 9.662 2.796 1.00 4.35 C ATOM 180 NH1 ARG A 119 86.030 9.753 2.790 1.00 4.64 N ATOM 181 NH2 ARG A 119 88.081 10.592 2.192 1.00 4.88 N ATOM 0 H ARG A 119 90.267 6.403 6.233 1.00 3.68 H new ATOM 0 HA ARG A 119 88.319 4.750 7.644 1.00 3.29 H new ATOM 0 HB2 ARG A 119 86.767 5.625 5.983 1.00 3.40 H new ATOM 0 HB3 ARG A 119 87.682 6.942 6.690 1.00 3.40 H new ATOM 0 HG2 ARG A 119 89.196 6.926 4.694 1.00 3.29 H new ATOM 0 HG3 ARG A 119 88.213 5.661 3.983 1.00 3.29 H new ATOM 0 HD2 ARG A 119 86.539 7.097 3.406 1.00 3.67 H new ATOM 0 HD3 ARG A 119 86.647 7.992 4.908 1.00 3.67 H new ATOM 0 HE ARG A 119 88.973 8.605 3.391 1.00 3.86 H new ATOM 0 HH11 ARG A 119 85.468 9.039 3.254 1.00 4.64 H new ATOM 0 HH12 ARG A 119 85.575 10.537 2.322 1.00 4.64 H new ATOM 0 HH21 ARG A 119 89.099 10.526 2.194 1.00 4.88 H new ATOM 0 HH22 ARG A 119 87.622 11.374 1.725 1.00 4.88 H new ATOM 195 N PHE A 120 89.627 3.956 4.722 1.00 2.20 N ATOM 196 CA PHE A 120 89.835 2.855 3.787 1.00 1.52 C ATOM 197 C PHE A 120 88.511 2.379 3.201 1.00 1.27 C ATOM 198 O PHE A 120 87.739 1.687 3.866 1.00 1.46 O ATOM 199 CB PHE A 120 90.533 1.688 4.484 1.00 1.60 C ATOM 200 CG PHE A 120 92.023 1.853 4.597 1.00 1.77 C ATOM 201 CD1 PHE A 120 92.821 1.850 3.465 1.00 1.32 C ATOM 202 CD2 PHE A 120 92.624 2.006 5.836 1.00 2.46 C ATOM 203 CE1 PHE A 120 94.191 1.999 3.566 1.00 1.56 C ATOM 204 CE2 PHE A 120 93.994 2.155 5.944 1.00 2.70 C ATOM 205 CZ PHE A 120 94.778 2.151 4.807 1.00 2.25 C ATOM 0 H PHE A 120 90.128 4.812 4.483 1.00 2.20 H new ATOM 0 HA PHE A 120 90.466 3.221 2.977 1.00 1.52 H new ATOM 0 HB2 PHE A 120 90.113 1.570 5.483 1.00 1.60 H new ATOM 0 HB3 PHE A 120 90.319 0.770 3.937 1.00 1.60 H new ATOM 0 HD1 PHE A 120 92.367 1.730 2.492 1.00 1.32 H new ATOM 0 HD2 PHE A 120 92.015 2.009 6.728 1.00 2.46 H new ATOM 0 HE1 PHE A 120 94.802 1.997 2.676 1.00 1.56 H new ATOM 0 HE2 PHE A 120 94.450 2.274 6.916 1.00 2.70 H new ATOM 0 HZ PHE A 120 95.849 2.267 4.888 1.00 2.25 H new ATOM 215 N VAL A 121 88.258 2.746 1.951 1.00 1.28 N ATOM 216 CA VAL A 121 87.030 2.349 1.276 1.00 1.47 C ATOM 217 C VAL A 121 87.174 0.962 0.659 1.00 1.73 C ATOM 218 O VAL A 121 87.910 0.774 -0.308 1.00 2.05 O ATOM 219 CB VAL A 121 86.639 3.345 0.168 1.00 2.05 C ATOM 220 CG1 VAL A 121 85.209 3.101 -0.289 1.00 2.26 C ATOM 221 CG2 VAL A 121 86.817 4.779 0.646 1.00 2.59 C ATOM 0 H VAL A 121 88.886 3.317 1.385 1.00 1.28 H new ATOM 0 HA VAL A 121 86.246 2.338 2.033 1.00 1.47 H new ATOM 0 HB VAL A 121 87.301 3.188 -0.684 1.00 2.05 H new ATOM 0 HG11 VAL A 121 84.951 3.814 -1.072 1.00 2.26 H new ATOM 0 HG12 VAL A 121 85.119 2.087 -0.678 1.00 2.26 H new ATOM 0 HG13 VAL A 121 84.531 3.227 0.555 1.00 2.26 H new ATOM 0 HG21 VAL A 121 86.535 5.466 -0.152 1.00 2.59 H new ATOM 0 HG22 VAL A 121 86.184 4.954 1.516 1.00 2.59 H new ATOM 0 HG23 VAL A 121 87.860 4.945 0.917 1.00 2.59 H new ATOM 231 N GLU A 122 86.468 -0.005 1.232 1.00 1.96 N ATOM 232 CA GLU A 122 86.517 -1.379 0.744 1.00 2.61 C ATOM 233 C GLU A 122 85.937 -1.479 -0.662 1.00 3.15 C ATOM 234 O GLU A 122 84.726 -1.367 -0.854 1.00 3.31 O ATOM 235 CB GLU A 122 85.754 -2.306 1.694 1.00 3.09 C ATOM 236 CG GLU A 122 86.482 -3.606 1.989 1.00 3.41 C ATOM 237 CD GLU A 122 86.930 -3.711 3.434 1.00 3.75 C ATOM 238 OE1 GLU A 122 86.222 -3.178 4.314 1.00 4.17 O ATOM 239 OE2 GLU A 122 87.989 -4.326 3.686 1.00 4.00 O ATOM 0 H GLU A 122 85.855 0.136 2.035 1.00 1.96 H new ATOM 0 HA GLU A 122 87.561 -1.689 0.707 1.00 2.61 H new ATOM 0 HB2 GLU A 122 85.571 -1.781 2.631 1.00 3.09 H new ATOM 0 HB3 GLU A 122 84.780 -2.535 1.261 1.00 3.09 H new ATOM 0 HG2 GLU A 122 85.828 -4.445 1.754 1.00 3.41 H new ATOM 0 HG3 GLU A 122 87.351 -3.687 1.337 1.00 3.41 H new ATOM 246 N LEU A 123 86.808 -1.692 -1.642 1.00 3.56 N ATOM 247 CA LEU A 123 86.382 -1.808 -3.031 1.00 4.25 C ATOM 248 C LEU A 123 85.835 -3.202 -3.315 1.00 4.92 C ATOM 249 O LEU A 123 86.580 -4.181 -3.327 1.00 5.12 O ATOM 250 CB LEU A 123 87.549 -1.500 -3.971 1.00 4.48 C ATOM 251 CG LEU A 123 87.616 -0.057 -4.470 1.00 4.92 C ATOM 252 CD1 LEU A 123 87.750 0.905 -3.299 1.00 5.51 C ATOM 253 CD2 LEU A 123 88.774 0.117 -5.441 1.00 5.24 C ATOM 0 H LEU A 123 87.813 -1.788 -1.500 1.00 3.56 H new ATOM 0 HA LEU A 123 85.586 -1.084 -3.205 1.00 4.25 H new ATOM 0 HB2 LEU A 123 88.481 -1.734 -3.457 1.00 4.48 H new ATOM 0 HB3 LEU A 123 87.486 -2.164 -4.833 1.00 4.48 H new ATOM 0 HG LEU A 123 86.689 0.170 -4.997 1.00 4.92 H new ATOM 0 HD11 LEU A 123 87.796 1.928 -3.672 1.00 5.51 H new ATOM 0 HD12 LEU A 123 86.889 0.798 -2.640 1.00 5.51 H new ATOM 0 HD13 LEU A 123 88.661 0.679 -2.745 1.00 5.51 H new ATOM 0 HD21 LEU A 123 88.807 1.150 -5.786 1.00 5.24 H new ATOM 0 HD22 LEU A 123 89.710 -0.128 -4.939 1.00 5.24 H new ATOM 0 HD23 LEU A 123 88.636 -0.547 -6.295 1.00 5.24 H new ATOM 332 N PRO A 129 89.414 -6.489 -11.441 1.00 8.71 N ATOM 333 CA PRO A 129 90.820 -6.318 -11.072 1.00 8.20 C ATOM 334 C PRO A 129 91.056 -5.059 -10.242 1.00 7.43 C ATOM 335 O PRO A 129 90.183 -4.200 -10.130 1.00 7.36 O ATOM 336 CB PRO A 129 91.550 -6.203 -12.421 1.00 8.64 C ATOM 337 CG PRO A 129 90.517 -6.439 -13.477 1.00 9.37 C ATOM 338 CD PRO A 129 89.186 -6.142 -12.848 1.00 9.42 C ATOM 0 HA PRO A 129 91.170 -7.145 -10.454 1.00 8.20 H new ATOM 0 HB2 PRO A 129 92.005 -5.219 -12.535 1.00 8.64 H new ATOM 0 HB3 PRO A 129 92.354 -6.936 -12.492 1.00 8.64 H new ATOM 0 HG2 PRO A 129 90.690 -5.795 -14.339 1.00 9.37 H new ATOM 0 HG3 PRO A 129 90.556 -7.468 -13.834 1.00 9.37 H new ATOM 0 HD2 PRO A 129 88.905 -5.095 -12.967 1.00 9.42 H new ATOM 0 HD3 PRO A 129 88.387 -6.738 -13.289 1.00 9.42 H new ATOM 346 N GLY A 130 92.254 -4.958 -9.675 1.00 6.90 N ATOM 347 CA GLY A 130 92.614 -3.809 -8.878 1.00 6.16 C ATOM 348 C GLY A 130 94.108 -3.590 -8.910 1.00 5.90 C ATOM 349 O GLY A 130 94.873 -4.547 -9.007 1.00 6.04 O ATOM 0 H GLY A 130 92.987 -5.663 -9.758 1.00 6.90 H new ATOM 0 HA2 GLY A 130 92.103 -2.923 -9.255 1.00 6.16 H new ATOM 0 HA3 GLY A 130 92.284 -3.955 -7.849 1.00 6.16 H new ATOM 353 N TRP A 131 94.533 -2.338 -8.861 1.00 5.60 N ATOM 354 CA TRP A 131 95.952 -2.030 -8.918 1.00 5.39 C ATOM 355 C TRP A 131 96.447 -1.406 -7.617 1.00 4.56 C ATOM 356 O TRP A 131 96.072 -0.287 -7.265 1.00 4.36 O ATOM 357 CB TRP A 131 96.227 -1.104 -10.098 1.00 5.91 C ATOM 358 CG TRP A 131 95.958 -1.750 -11.423 1.00 6.68 C ATOM 359 CD1 TRP A 131 94.819 -2.406 -11.797 1.00 7.16 C ATOM 360 CD2 TRP A 131 96.843 -1.810 -12.547 1.00 7.11 C ATOM 361 NE1 TRP A 131 94.941 -2.868 -13.085 1.00 7.84 N ATOM 362 CE2 TRP A 131 96.175 -2.514 -13.568 1.00 7.82 C ATOM 363 CE3 TRP A 131 98.135 -1.335 -12.790 1.00 7.01 C ATOM 364 CZ2 TRP A 131 96.757 -2.754 -14.809 1.00 8.39 C ATOM 365 CZ3 TRP A 131 98.710 -1.575 -14.024 1.00 7.59 C ATOM 366 CH2 TRP A 131 98.022 -2.277 -15.020 1.00 8.26 C ATOM 0 H TRP A 131 93.922 -1.525 -8.783 1.00 5.60 H new ATOM 0 HA TRP A 131 96.499 -2.963 -9.055 1.00 5.39 H new ATOM 0 HB2 TRP A 131 95.610 -0.211 -10.003 1.00 5.91 H new ATOM 0 HB3 TRP A 131 97.267 -0.778 -10.063 1.00 5.91 H new ATOM 0 HD1 TRP A 131 93.949 -2.542 -11.171 1.00 7.16 H new ATOM 0 HE1 TRP A 131 94.230 -3.389 -13.598 1.00 7.84 H new ATOM 0 HE3 TRP A 131 98.674 -0.791 -12.028 1.00 7.01 H new ATOM 0 HZ2 TRP A 131 96.229 -3.298 -15.578 1.00 8.39 H new ATOM 0 HZ3 TRP A 131 99.708 -1.214 -14.223 1.00 7.59 H new ATOM 0 HH2 TRP A 131 98.499 -2.446 -15.974 1.00 8.26 H new ATOM 377 N CYS A 132 97.295 -2.146 -6.910 1.00 4.17 N ATOM 378 CA CYS A 132 97.856 -1.688 -5.645 1.00 3.38 C ATOM 379 C CYS A 132 98.622 -0.382 -5.825 1.00 3.29 C ATOM 380 O CYS A 132 99.836 -0.387 -6.032 1.00 3.32 O ATOM 381 CB CYS A 132 98.784 -2.758 -5.069 1.00 3.20 C ATOM 382 SG CYS A 132 99.274 -2.469 -3.341 1.00 2.31 S ATOM 0 H CYS A 132 97.610 -3.073 -7.195 1.00 4.17 H new ATOM 0 HA CYS A 132 97.033 -1.509 -4.953 1.00 3.38 H new ATOM 0 HB2 CYS A 132 98.289 -3.727 -5.137 1.00 3.20 H new ATOM 0 HB3 CYS A 132 99.682 -2.814 -5.685 1.00 3.20 H new ATOM 0 HG CYS A 132 99.410 -3.609 -2.732 1.00 2.31 H new ATOM 387 N ASP A 133 97.904 0.736 -5.739 1.00 3.33 N ATOM 388 CA ASP A 133 98.513 2.057 -5.890 1.00 3.56 C ATOM 389 C ASP A 133 99.803 2.162 -5.080 1.00 3.14 C ATOM 390 O ASP A 133 100.725 2.888 -5.451 1.00 3.53 O ATOM 391 CB ASP A 133 97.530 3.141 -5.448 1.00 3.65 C ATOM 392 CG ASP A 133 96.262 3.147 -6.280 1.00 4.03 C ATOM 393 OD1 ASP A 133 96.364 3.280 -7.517 1.00 4.63 O ATOM 394 OD2 ASP A 133 95.166 3.021 -5.692 1.00 3.89 O ATOM 0 H ASP A 133 96.899 0.754 -5.565 1.00 3.33 H new ATOM 0 HA ASP A 133 98.758 2.200 -6.943 1.00 3.56 H new ATOM 0 HB2 ASP A 133 97.273 2.988 -4.400 1.00 3.65 H new ATOM 0 HB3 ASP A 133 98.012 4.116 -5.519 1.00 3.65 H new ATOM 399 N LEU A 134 99.858 1.425 -3.976 1.00 2.45 N ATOM 400 CA LEU A 134 101.030 1.423 -3.110 1.00 2.10 C ATOM 401 C LEU A 134 102.211 0.749 -3.807 1.00 2.27 C ATOM 402 O LEU A 134 103.292 1.325 -3.915 1.00 2.50 O ATOM 403 CB LEU A 134 100.691 0.711 -1.791 1.00 1.47 C ATOM 404 CG LEU A 134 101.854 0.016 -1.071 1.00 1.30 C ATOM 405 CD1 LEU A 134 102.432 0.918 0.007 1.00 1.61 C ATOM 406 CD2 LEU A 134 101.390 -1.302 -0.474 1.00 1.35 C ATOM 0 H LEU A 134 99.101 0.819 -3.659 1.00 2.45 H new ATOM 0 HA LEU A 134 101.317 2.452 -2.891 1.00 2.10 H new ATOM 0 HB2 LEU A 134 100.256 1.443 -1.110 1.00 1.47 H new ATOM 0 HB3 LEU A 134 99.921 -0.033 -1.993 1.00 1.47 H new ATOM 0 HG LEU A 134 102.639 -0.190 -1.799 1.00 1.30 H new ATOM 0 HD11 LEU A 134 103.255 0.407 0.506 1.00 1.61 H new ATOM 0 HD12 LEU A 134 102.798 1.839 -0.447 1.00 1.61 H new ATOM 0 HD13 LEU A 134 101.658 1.156 0.736 1.00 1.61 H new ATOM 0 HD21 LEU A 134 102.225 -1.785 0.034 1.00 1.35 H new ATOM 0 HD22 LEU A 134 100.589 -1.115 0.241 1.00 1.35 H new ATOM 0 HD23 LEU A 134 101.023 -1.952 -1.268 1.00 1.35 H new ATOM 418 N CYS A 135 101.992 -0.476 -4.271 1.00 2.35 N ATOM 419 CA CYS A 135 103.034 -1.237 -4.953 1.00 2.66 C ATOM 420 C CYS A 135 102.987 -0.998 -6.459 1.00 3.37 C ATOM 421 O CYS A 135 103.896 -0.394 -7.030 1.00 3.63 O ATOM 422 CB CYS A 135 102.884 -2.733 -4.657 1.00 2.75 C ATOM 423 SG CYS A 135 102.516 -3.121 -2.914 1.00 2.27 S ATOM 0 H CYS A 135 101.101 -0.965 -4.187 1.00 2.35 H new ATOM 0 HA CYS A 135 103.999 -0.895 -4.579 1.00 2.66 H new ATOM 0 HB2 CYS A 135 102.088 -3.137 -5.283 1.00 2.75 H new ATOM 0 HB3 CYS A 135 103.804 -3.242 -4.944 1.00 2.75 H new ATOM 0 HG CYS A 135 101.229 -3.108 -2.729 1.00 2.27 H new ATOM 428 N GLY A 136 101.923 -1.474 -7.097 1.00 3.77 N ATOM 429 CA GLY A 136 101.778 -1.301 -8.530 1.00 4.51 C ATOM 430 C GLY A 136 101.285 -2.557 -9.227 1.00 5.01 C ATOM 431 O GLY A 136 100.861 -2.506 -10.381 1.00 5.65 O ATOM 0 H GLY A 136 101.158 -1.977 -6.647 1.00 3.77 H new ATOM 0 HA2 GLY A 136 101.081 -0.486 -8.724 1.00 4.51 H new ATOM 0 HA3 GLY A 136 102.738 -1.008 -8.955 1.00 4.51 H new ATOM 435 N ARG A 137 101.341 -3.687 -8.527 1.00 4.84 N ATOM 436 CA ARG A 137 100.898 -4.957 -9.092 1.00 5.43 C ATOM 437 C ARG A 137 99.375 -5.035 -9.127 1.00 5.63 C ATOM 438 O ARG A 137 98.687 -4.049 -8.860 1.00 5.30 O ATOM 439 CB ARG A 137 101.461 -6.124 -8.279 1.00 5.35 C ATOM 440 CG ARG A 137 102.963 -6.039 -8.055 1.00 5.18 C ATOM 441 CD ARG A 137 103.731 -6.167 -9.362 1.00 5.55 C ATOM 442 NE ARG A 137 104.811 -5.189 -9.459 1.00 5.46 N ATOM 443 CZ ARG A 137 105.743 -5.206 -10.410 1.00 5.99 C ATOM 444 NH1 ARG A 137 105.729 -6.147 -11.345 1.00 6.61 N ATOM 445 NH2 ARG A 137 106.691 -4.278 -10.427 1.00 6.15 N ATOM 0 H ARG A 137 101.688 -3.749 -7.570 1.00 4.84 H new ATOM 0 HA ARG A 137 101.271 -5.021 -10.114 1.00 5.43 H new ATOM 0 HB2 ARG A 137 100.959 -6.158 -7.312 1.00 5.35 H new ATOM 0 HB3 ARG A 137 101.230 -7.058 -8.791 1.00 5.35 H new ATOM 0 HG2 ARG A 137 103.208 -5.089 -7.580 1.00 5.18 H new ATOM 0 HG3 ARG A 137 103.275 -6.828 -7.370 1.00 5.18 H new ATOM 0 HD2 ARG A 137 104.144 -7.173 -9.443 1.00 5.55 H new ATOM 0 HD3 ARG A 137 103.046 -6.035 -10.200 1.00 5.55 H new ATOM 0 HE ARG A 137 104.854 -4.450 -8.757 1.00 5.46 H new ATOM 0 HH11 ARG A 137 105.002 -6.862 -11.338 1.00 6.61 H new ATOM 0 HH12 ARG A 137 106.445 -6.155 -12.071 1.00 6.61 H new ATOM 0 HH21 ARG A 137 106.706 -3.551 -9.711 1.00 6.15 H new ATOM 0 HH22 ARG A 137 107.405 -4.291 -11.156 1.00 6.15 H new ATOM 459 N GLU A 138 98.855 -6.213 -9.457 1.00 6.20 N ATOM 460 CA GLU A 138 97.413 -6.416 -9.528 1.00 6.47 C ATOM 461 C GLU A 138 96.887 -7.035 -8.236 1.00 6.14 C ATOM 462 O GLU A 138 97.282 -8.137 -7.856 1.00 6.19 O ATOM 463 CB GLU A 138 97.060 -7.311 -10.718 1.00 7.34 C ATOM 464 CG GLU A 138 96.657 -6.536 -11.962 1.00 8.03 C ATOM 465 CD GLU A 138 96.545 -7.420 -13.189 1.00 8.64 C ATOM 466 OE1 GLU A 138 97.568 -7.601 -13.883 1.00 8.93 O ATOM 467 OE2 GLU A 138 95.437 -7.927 -13.457 1.00 9.02 O ATOM 0 H GLU A 138 99.410 -7.040 -9.679 1.00 6.20 H new ATOM 0 HA GLU A 138 96.940 -5.443 -9.662 1.00 6.47 H new ATOM 0 HB2 GLU A 138 97.917 -7.942 -10.955 1.00 7.34 H new ATOM 0 HB3 GLU A 138 96.244 -7.975 -10.433 1.00 7.34 H new ATOM 0 HG2 GLU A 138 95.701 -6.044 -11.785 1.00 8.03 H new ATOM 0 HG3 GLU A 138 97.390 -5.751 -12.150 1.00 8.03 H new ATOM 474 N VAL A 139 95.990 -6.317 -7.567 1.00 5.87 N ATOM 475 CA VAL A 139 95.407 -6.788 -6.318 1.00 5.60 C ATOM 476 C VAL A 139 94.282 -7.786 -6.579 1.00 6.26 C ATOM 477 O VAL A 139 93.418 -7.556 -7.425 1.00 6.56 O ATOM 478 CB VAL A 139 94.866 -5.614 -5.476 1.00 4.89 C ATOM 479 CG1 VAL A 139 95.957 -4.583 -5.236 1.00 4.29 C ATOM 480 CG2 VAL A 139 93.661 -4.974 -6.149 1.00 5.14 C ATOM 0 H VAL A 139 95.651 -5.404 -7.871 1.00 5.87 H new ATOM 0 HA VAL A 139 96.201 -7.285 -5.761 1.00 5.60 H new ATOM 0 HB VAL A 139 94.545 -6.007 -4.511 1.00 4.89 H new ATOM 0 HG11 VAL A 139 95.557 -3.762 -4.641 1.00 4.29 H new ATOM 0 HG12 VAL A 139 96.786 -5.048 -4.703 1.00 4.29 H new ATOM 0 HG13 VAL A 139 96.311 -4.198 -6.193 1.00 4.29 H new ATOM 0 HG21 VAL A 139 93.298 -4.149 -5.536 1.00 5.14 H new ATOM 0 HG22 VAL A 139 93.950 -4.598 -7.130 1.00 5.14 H new ATOM 0 HG23 VAL A 139 92.871 -5.716 -6.263 1.00 5.14 H new ATOM 490 N LEU A 140 94.298 -8.895 -5.846 1.00 6.55 N ATOM 491 CA LEU A 140 93.279 -9.926 -5.999 1.00 7.22 C ATOM 492 C LEU A 140 92.252 -9.852 -4.873 1.00 6.99 C ATOM 493 O LEU A 140 91.048 -9.943 -5.110 1.00 7.24 O ATOM 494 CB LEU A 140 93.924 -11.313 -6.025 1.00 7.76 C ATOM 495 CG LEU A 140 94.661 -11.660 -7.323 1.00 8.26 C ATOM 496 CD1 LEU A 140 96.153 -11.815 -7.069 1.00 8.62 C ATOM 497 CD2 LEU A 140 94.092 -12.931 -7.939 1.00 8.78 C ATOM 0 H LEU A 140 95.005 -9.102 -5.141 1.00 6.55 H new ATOM 0 HA LEU A 140 92.766 -9.753 -6.945 1.00 7.22 H new ATOM 0 HB2 LEU A 140 94.627 -11.386 -5.195 1.00 7.76 H new ATOM 0 HB3 LEU A 140 93.150 -12.061 -5.854 1.00 7.76 H new ATOM 0 HG LEU A 140 94.515 -10.840 -8.026 1.00 8.26 H new ATOM 0 HD11 LEU A 140 96.657 -12.061 -8.003 1.00 8.62 H new ATOM 0 HD12 LEU A 140 96.554 -10.881 -6.675 1.00 8.62 H new ATOM 0 HD13 LEU A 140 96.318 -12.614 -6.346 1.00 8.62 H new ATOM 0 HD21 LEU A 140 94.628 -13.161 -8.860 1.00 8.78 H new ATOM 0 HD22 LEU A 140 94.205 -13.757 -7.237 1.00 8.78 H new ATOM 0 HD23 LEU A 140 93.035 -12.786 -8.162 1.00 8.78 H new ATOM 509 N ARG A 141 92.737 -9.685 -3.646 1.00 6.56 N ATOM 510 CA ARG A 141 91.861 -9.597 -2.484 1.00 6.36 C ATOM 511 C ARG A 141 91.204 -8.223 -2.399 1.00 5.74 C ATOM 512 O ARG A 141 91.530 -7.319 -3.169 1.00 5.48 O ATOM 513 CB ARG A 141 92.648 -9.875 -1.202 1.00 6.20 C ATOM 514 CG ARG A 141 93.078 -11.328 -1.055 1.00 6.87 C ATOM 515 CD ARG A 141 94.561 -11.506 -1.342 1.00 7.11 C ATOM 516 NE ARG A 141 94.795 -12.149 -2.632 1.00 7.57 N ATOM 517 CZ ARG A 141 94.432 -13.397 -2.916 1.00 8.00 C ATOM 518 NH1 ARG A 141 93.819 -14.141 -2.003 1.00 8.08 N ATOM 519 NH2 ARG A 141 94.681 -13.904 -4.116 1.00 8.60 N ATOM 0 H ARG A 141 93.731 -9.608 -3.432 1.00 6.56 H new ATOM 0 HA ARG A 141 91.080 -10.349 -2.594 1.00 6.36 H new ATOM 0 HB2 ARG A 141 93.533 -9.239 -1.184 1.00 6.20 H new ATOM 0 HB3 ARG A 141 92.038 -9.597 -0.343 1.00 6.20 H new ATOM 0 HG2 ARG A 141 92.859 -11.672 -0.044 1.00 6.87 H new ATOM 0 HG3 ARG A 141 92.498 -11.950 -1.736 1.00 6.87 H new ATOM 0 HD2 ARG A 141 95.052 -10.533 -1.327 1.00 7.11 H new ATOM 0 HD3 ARG A 141 95.014 -12.104 -0.551 1.00 7.11 H new ATOM 0 HE ARG A 141 95.265 -11.609 -3.359 1.00 7.57 H new ATOM 0 HH11 ARG A 141 93.624 -13.756 -1.079 1.00 8.08 H new ATOM 0 HH12 ARG A 141 93.543 -15.097 -2.226 1.00 8.08 H new ATOM 0 HH21 ARG A 141 95.151 -13.337 -4.822 1.00 8.60 H new ATOM 0 HH22 ARG A 141 94.402 -14.861 -4.333 1.00 8.60 H new ATOM 533 N GLN A 142 90.278 -8.072 -1.458 1.00 5.55 N ATOM 534 CA GLN A 142 89.576 -6.806 -1.271 1.00 4.97 C ATOM 535 C GLN A 142 90.560 -5.684 -0.955 1.00 4.20 C ATOM 536 O GLN A 142 91.136 -5.639 0.132 1.00 3.88 O ATOM 537 CB GLN A 142 88.545 -6.931 -0.148 1.00 4.98 C ATOM 538 CG GLN A 142 87.468 -7.967 -0.423 1.00 5.49 C ATOM 539 CD GLN A 142 86.099 -7.528 0.060 1.00 6.00 C ATOM 540 OE1 GLN A 142 85.443 -8.235 0.826 1.00 6.30 O ATOM 541 NE2 GLN A 142 85.661 -6.358 -0.388 1.00 6.42 N ATOM 0 H GLN A 142 89.996 -8.810 -0.813 1.00 5.55 H new ATOM 0 HA GLN A 142 89.060 -6.562 -2.200 1.00 4.97 H new ATOM 0 HB2 GLN A 142 89.058 -7.190 0.778 1.00 4.98 H new ATOM 0 HB3 GLN A 142 88.073 -5.961 0.010 1.00 4.98 H new ATOM 0 HG2 GLN A 142 87.425 -8.165 -1.494 1.00 5.49 H new ATOM 0 HG3 GLN A 142 87.738 -8.904 0.064 1.00 5.49 H new ATOM 0 HE21 GLN A 142 86.239 -5.806 -1.022 1.00 6.42 H new ATOM 0 HE22 GLN A 142 84.746 -6.011 -0.099 1.00 6.42 H new ATOM 550 N ALA A 143 90.749 -4.784 -1.913 1.00 4.01 N ATOM 551 CA ALA A 143 91.666 -3.665 -1.739 1.00 3.31 C ATOM 552 C ALA A 143 91.018 -2.539 -0.938 1.00 2.66 C ATOM 553 O ALA A 143 89.841 -2.228 -1.124 1.00 2.78 O ATOM 554 CB ALA A 143 92.132 -3.150 -3.091 1.00 3.47 C ATOM 0 H ALA A 143 90.279 -4.808 -2.818 1.00 4.01 H new ATOM 0 HA ALA A 143 92.530 -4.022 -1.179 1.00 3.31 H new ATOM 0 HB1 ALA A 143 92.816 -2.314 -2.946 1.00 3.47 H new ATOM 0 HB2 ALA A 143 92.644 -3.949 -3.628 1.00 3.47 H new ATOM 0 HB3 ALA A 143 91.271 -2.817 -3.670 1.00 3.47 H new ATOM 560 N LEU A 144 91.798 -1.930 -0.052 1.00 2.03 N ATOM 561 CA LEU A 144 91.307 -0.835 0.776 1.00 1.43 C ATOM 562 C LEU A 144 91.796 0.504 0.235 1.00 1.04 C ATOM 563 O LEU A 144 93.001 0.739 0.133 1.00 0.81 O ATOM 564 CB LEU A 144 91.762 -1.021 2.223 1.00 1.45 C ATOM 565 CG LEU A 144 91.108 -2.194 2.960 1.00 2.18 C ATOM 566 CD1 LEU A 144 92.165 -3.108 3.560 1.00 2.76 C ATOM 567 CD2 LEU A 144 90.163 -1.688 4.041 1.00 2.25 C ATOM 0 H LEU A 144 92.774 -2.177 0.111 1.00 2.03 H new ATOM 0 HA LEU A 144 90.217 -0.841 0.748 1.00 1.43 H new ATOM 0 HB2 LEU A 144 92.843 -1.162 2.233 1.00 1.45 H new ATOM 0 HB3 LEU A 144 91.555 -0.104 2.774 1.00 1.45 H new ATOM 0 HG LEU A 144 90.528 -2.769 2.238 1.00 2.18 H new ATOM 0 HD11 LEU A 144 91.679 -3.934 4.079 1.00 2.76 H new ATOM 0 HD12 LEU A 144 92.800 -3.501 2.766 1.00 2.76 H new ATOM 0 HD13 LEU A 144 92.775 -2.545 4.266 1.00 2.76 H new ATOM 0 HD21 LEU A 144 89.708 -2.536 4.553 1.00 2.25 H new ATOM 0 HD22 LEU A 144 90.720 -1.087 4.759 1.00 2.25 H new ATOM 0 HD23 LEU A 144 89.383 -1.078 3.586 1.00 2.25 H new ATOM 579 N ARG A 145 90.857 1.373 -0.128 1.00 1.33 N ATOM 580 CA ARG A 145 91.199 2.681 -0.680 1.00 1.75 C ATOM 581 C ARG A 145 90.984 3.792 0.338 1.00 1.84 C ATOM 582 O ARG A 145 89.863 4.260 0.532 1.00 2.07 O ATOM 583 CB ARG A 145 90.359 2.959 -1.929 1.00 2.50 C ATOM 584 CG ARG A 145 90.929 4.056 -2.815 1.00 3.14 C ATOM 585 CD ARG A 145 90.395 5.424 -2.423 1.00 3.82 C ATOM 586 NE ARG A 145 91.379 6.480 -2.650 1.00 4.39 N ATOM 587 CZ ARG A 145 91.570 7.080 -3.823 1.00 4.96 C ATOM 588 NH1 ARG A 145 90.853 6.728 -4.883 1.00 5.14 N ATOM 589 NH2 ARG A 145 92.483 8.034 -3.938 1.00 5.67 N ATOM 0 H ARG A 145 89.855 1.196 -0.050 1.00 1.33 H new ATOM 0 HA ARG A 145 92.256 2.663 -0.944 1.00 1.75 H new ATOM 0 HB2 ARG A 145 90.274 2.041 -2.511 1.00 2.50 H new ATOM 0 HB3 ARG A 145 89.350 3.238 -1.624 1.00 2.50 H new ATOM 0 HG2 ARG A 145 92.017 4.055 -2.743 1.00 3.14 H new ATOM 0 HG3 ARG A 145 90.678 3.851 -3.856 1.00 3.14 H new ATOM 0 HD2 ARG A 145 89.493 5.639 -2.996 1.00 3.82 H new ATOM 0 HD3 ARG A 145 90.109 5.414 -1.371 1.00 3.82 H new ATOM 0 HE ARG A 145 91.955 6.776 -1.862 1.00 4.39 H new ATOM 0 HH11 ARG A 145 90.150 5.993 -4.802 1.00 5.14 H new ATOM 0 HH12 ARG A 145 91.005 7.192 -5.778 1.00 5.14 H new ATOM 0 HH21 ARG A 145 93.039 8.308 -3.128 1.00 5.67 H new ATOM 0 HH22 ARG A 145 92.630 8.494 -4.837 1.00 5.67 H new ATOM 603 N CYS A 146 92.064 4.219 0.979 1.00 1.92 N ATOM 604 CA CYS A 146 91.986 5.283 1.968 1.00 2.46 C ATOM 605 C CYS A 146 92.003 6.645 1.280 1.00 3.20 C ATOM 606 O CYS A 146 93.032 7.320 1.239 1.00 3.63 O ATOM 607 CB CYS A 146 93.146 5.174 2.961 1.00 2.60 C ATOM 608 SG CYS A 146 93.324 6.605 4.078 1.00 3.57 S ATOM 0 H CYS A 146 93.002 3.845 0.832 1.00 1.92 H new ATOM 0 HA CYS A 146 91.050 5.181 2.517 1.00 2.46 H new ATOM 0 HB2 CYS A 146 93.010 4.275 3.562 1.00 2.60 H new ATOM 0 HB3 CYS A 146 94.074 5.047 2.403 1.00 2.60 H new ATOM 0 HG CYS A 146 94.107 6.289 5.066 1.00 3.57 H new ATOM 613 N ALA A 147 90.855 7.040 0.737 1.00 3.42 N ATOM 614 CA ALA A 147 90.731 8.318 0.044 1.00 4.19 C ATOM 615 C ALA A 147 91.057 9.496 0.962 1.00 4.75 C ATOM 616 O ALA A 147 91.211 10.626 0.498 1.00 5.41 O ATOM 617 CB ALA A 147 89.331 8.470 -0.529 1.00 4.35 C ATOM 0 H ALA A 147 89.995 6.492 0.764 1.00 3.42 H new ATOM 0 HA ALA A 147 91.456 8.324 -0.770 1.00 4.19 H new ATOM 0 HB1 ALA A 147 89.251 9.427 -1.044 1.00 4.35 H new ATOM 0 HB2 ALA A 147 89.137 7.662 -1.234 1.00 4.35 H new ATOM 0 HB3 ALA A 147 88.601 8.430 0.279 1.00 4.35 H new ATOM 623 N ASN A 148 91.161 9.233 2.262 1.00 4.58 N ATOM 624 CA ASN A 148 91.468 10.280 3.227 1.00 5.23 C ATOM 625 C ASN A 148 92.899 10.789 3.059 1.00 5.62 C ATOM 626 O ASN A 148 93.224 11.890 3.503 1.00 6.29 O ATOM 627 CB ASN A 148 91.254 9.769 4.653 1.00 5.11 C ATOM 628 CG ASN A 148 90.037 10.389 5.313 1.00 5.34 C ATOM 629 OD1 ASN A 148 89.173 9.549 5.870 1.00 5.63 O flip ATOM 630 ND2 ASN A 148 89.875 11.610 5.322 1.00 5.41 N flip ATOM 0 H ASN A 148 91.037 8.306 2.669 1.00 4.58 H new ATOM 0 HA ASN A 148 90.790 11.113 3.042 1.00 5.23 H new ATOM 0 HB2 ASN A 148 91.141 8.685 4.634 1.00 5.11 H new ATOM 0 HB3 ASN A 148 92.139 9.987 5.251 1.00 5.11 H new ATOM 0 HD21 ASN A 148 90.565 12.219 4.882 1.00 5.41 H new ATOM 0 HD22 ASN A 148 89.051 12.012 5.770 1.00 5.41 H new ATOM 637 N CYS A 149 93.758 9.991 2.424 1.00 5.21 N ATOM 638 CA CYS A 149 95.143 10.394 2.219 1.00 5.54 C ATOM 639 C CYS A 149 95.877 9.427 1.297 1.00 5.02 C ATOM 640 O CYS A 149 96.570 9.845 0.369 1.00 5.26 O ATOM 641 CB CYS A 149 95.871 10.485 3.562 1.00 5.86 C ATOM 642 SG CYS A 149 95.552 9.079 4.677 1.00 5.35 S ATOM 0 H CYS A 149 93.520 9.073 2.048 1.00 5.21 H new ATOM 0 HA CYS A 149 95.135 11.374 1.743 1.00 5.54 H new ATOM 0 HB2 CYS A 149 96.943 10.553 3.378 1.00 5.86 H new ATOM 0 HB3 CYS A 149 95.574 11.407 4.063 1.00 5.86 H new ATOM 0 HG CYS A 149 94.688 8.278 4.129 1.00 5.35 H new ATOM 647 N LYS A 150 95.733 8.134 1.563 1.00 4.33 N ATOM 648 CA LYS A 150 96.395 7.114 0.758 1.00 3.79 C ATOM 649 C LYS A 150 95.562 6.754 -0.478 1.00 3.60 C ATOM 650 O LYS A 150 94.968 7.627 -1.110 1.00 4.14 O ATOM 651 CB LYS A 150 96.675 5.871 1.611 1.00 3.18 C ATOM 652 CG LYS A 150 97.156 6.190 3.019 1.00 3.63 C ATOM 653 CD LYS A 150 98.184 5.177 3.500 1.00 3.46 C ATOM 654 CE LYS A 150 97.521 3.950 4.107 1.00 3.65 C ATOM 655 NZ LYS A 150 97.813 2.717 3.326 1.00 3.87 N ATOM 0 H LYS A 150 95.166 7.768 2.327 1.00 4.33 H new ATOM 0 HA LYS A 150 97.344 7.517 0.406 1.00 3.79 H new ATOM 0 HB2 LYS A 150 95.766 5.272 1.674 1.00 3.18 H new ATOM 0 HB3 LYS A 150 97.425 5.259 1.110 1.00 3.18 H new ATOM 0 HG2 LYS A 150 97.592 7.189 3.038 1.00 3.63 H new ATOM 0 HG3 LYS A 150 96.306 6.200 3.701 1.00 3.63 H new ATOM 0 HD2 LYS A 150 98.815 4.874 2.665 1.00 3.46 H new ATOM 0 HD3 LYS A 150 98.836 5.642 4.240 1.00 3.46 H new ATOM 0 HE2 LYS A 150 97.867 3.820 5.132 1.00 3.65 H new ATOM 0 HE3 LYS A 150 96.443 4.105 4.151 1.00 3.65 H new ATOM 0 HZ1 LYS A 150 96.967 2.437 2.790 1.00 3.87 H new ATOM 0 HZ2 LYS A 150 98.596 2.901 2.667 1.00 3.87 H new ATOM 0 HZ3 LYS A 150 98.080 1.950 3.975 1.00 3.87 H new ATOM 669 N PHE A 151 95.531 5.467 -0.827 1.00 2.95 N ATOM 670 CA PHE A 151 94.786 5.000 -1.993 1.00 2.98 C ATOM 671 C PHE A 151 94.404 3.527 -1.833 1.00 2.28 C ATOM 672 O PHE A 151 94.483 2.977 -0.734 1.00 1.66 O ATOM 673 CB PHE A 151 95.622 5.203 -3.264 1.00 3.44 C ATOM 674 CG PHE A 151 97.102 5.026 -3.055 1.00 3.26 C ATOM 675 CD1 PHE A 151 97.584 4.057 -2.189 1.00 3.36 C ATOM 676 CD2 PHE A 151 98.010 5.830 -3.725 1.00 3.47 C ATOM 677 CE1 PHE A 151 98.942 3.894 -1.996 1.00 3.26 C ATOM 678 CE2 PHE A 151 99.369 5.671 -3.537 1.00 3.41 C ATOM 679 CZ PHE A 151 99.836 4.701 -2.670 1.00 3.10 C ATOM 0 H PHE A 151 96.015 4.729 -0.316 1.00 2.95 H new ATOM 0 HA PHE A 151 93.868 5.582 -2.078 1.00 2.98 H new ATOM 0 HB2 PHE A 151 95.286 4.499 -4.025 1.00 3.44 H new ATOM 0 HB3 PHE A 151 95.437 6.204 -3.653 1.00 3.44 H new ATOM 0 HD1 PHE A 151 96.890 3.422 -1.659 1.00 3.36 H new ATOM 0 HD2 PHE A 151 97.651 6.590 -4.403 1.00 3.47 H new ATOM 0 HE1 PHE A 151 99.304 3.135 -1.318 1.00 3.26 H new ATOM 0 HE2 PHE A 151 100.066 6.304 -4.067 1.00 3.41 H new ATOM 0 HZ PHE A 151 100.898 4.575 -2.520 1.00 3.10 H new ATOM 689 N THR A 152 93.984 2.891 -2.929 1.00 2.56 N ATOM 690 CA THR A 152 93.592 1.484 -2.889 1.00 2.30 C ATOM 691 C THR A 152 94.814 0.573 -2.833 1.00 2.04 C ATOM 692 O THR A 152 95.451 0.306 -3.852 1.00 2.50 O ATOM 693 CB THR A 152 92.742 1.138 -4.113 1.00 3.04 C ATOM 694 OG1 THR A 152 92.084 2.292 -4.610 1.00 3.69 O ATOM 695 CG2 THR A 152 91.684 0.093 -3.832 1.00 3.48 C ATOM 0 H THR A 152 93.908 3.326 -3.848 1.00 2.56 H new ATOM 0 HA THR A 152 93.004 1.325 -1.985 1.00 2.30 H new ATOM 0 HB THR A 152 93.442 0.735 -4.845 1.00 3.04 H new ATOM 0 HG1 THR A 152 91.547 2.050 -5.393 1.00 3.69 H new ATOM 0 HG21 THR A 152 91.118 -0.105 -4.742 1.00 3.48 H new ATOM 0 HG22 THR A 152 92.162 -0.827 -3.494 1.00 3.48 H new ATOM 0 HG23 THR A 152 91.010 0.457 -3.057 1.00 3.48 H new ATOM 703 N CYS A 153 95.142 0.114 -1.630 1.00 1.38 N ATOM 704 CA CYS A 153 96.296 -0.753 -1.423 1.00 1.29 C ATOM 705 C CYS A 153 95.876 -2.210 -1.246 1.00 1.85 C ATOM 706 O CYS A 153 94.692 -2.513 -1.093 1.00 2.08 O ATOM 707 CB CYS A 153 97.079 -0.292 -0.193 1.00 0.64 C ATOM 708 SG CYS A 153 96.162 -0.426 1.360 1.00 1.36 S ATOM 0 H CYS A 153 94.622 0.329 -0.779 1.00 1.38 H new ATOM 0 HA CYS A 153 96.927 -0.687 -2.309 1.00 1.29 H new ATOM 0 HB2 CYS A 153 97.992 -0.882 -0.115 1.00 0.64 H new ATOM 0 HB3 CYS A 153 97.381 0.746 -0.336 1.00 0.64 H new ATOM 0 HG CYS A 153 94.934 -0.043 1.173 1.00 1.36 H new ATOM 714 N HIS A 154 96.858 -3.103 -1.251 1.00 2.20 N ATOM 715 CA HIS A 154 96.609 -4.528 -1.075 1.00 2.94 C ATOM 716 C HIS A 154 95.998 -4.792 0.297 1.00 3.04 C ATOM 717 O HIS A 154 96.380 -4.164 1.286 1.00 2.70 O ATOM 718 CB HIS A 154 97.916 -5.313 -1.212 1.00 3.32 C ATOM 719 CG HIS A 154 98.161 -5.872 -2.576 1.00 3.70 C ATOM 720 ND1 HIS A 154 99.237 -5.469 -3.326 1.00 3.54 N ATOM 721 CD2 HIS A 154 97.461 -6.804 -3.268 1.00 4.36 C ATOM 722 CE1 HIS A 154 99.174 -6.160 -4.450 1.00 4.13 C ATOM 723 NE2 HIS A 154 98.113 -6.982 -4.462 1.00 4.64 N ATOM 0 H HIS A 154 97.841 -2.863 -1.376 1.00 2.20 H new ATOM 0 HA HIS A 154 95.911 -4.854 -1.846 1.00 2.94 H new ATOM 0 HB2 HIS A 154 98.747 -4.660 -0.946 1.00 3.32 H new ATOM 0 HB3 HIS A 154 97.911 -6.132 -0.493 1.00 3.32 H new ATOM 0 HD2 HIS A 154 96.564 -7.309 -2.942 1.00 4.36 H new ATOM 0 HE1 HIS A 154 99.886 -6.074 -5.257 1.00 4.13 H new ATOM 0 HE2 HIS A 154 97.843 -7.617 -5.214 1.00 4.64 H new ATOM 731 N SER A 155 95.057 -5.726 0.358 1.00 3.67 N ATOM 732 CA SER A 155 94.405 -6.068 1.619 1.00 3.98 C ATOM 733 C SER A 155 95.438 -6.317 2.716 1.00 4.20 C ATOM 734 O SER A 155 95.387 -5.705 3.783 1.00 4.08 O ATOM 735 CB SER A 155 93.525 -7.307 1.442 1.00 4.76 C ATOM 736 OG SER A 155 94.309 -8.483 1.351 1.00 5.02 O ATOM 0 H SER A 155 94.728 -6.259 -0.447 1.00 3.67 H new ATOM 0 HA SER A 155 93.780 -5.226 1.917 1.00 3.98 H new ATOM 0 HB2 SER A 155 92.836 -7.390 2.283 1.00 4.76 H new ATOM 0 HB3 SER A 155 92.919 -7.200 0.542 1.00 4.76 H new ATOM 0 HG SER A 155 93.722 -9.260 1.240 1.00 5.02 H new ATOM 742 N GLU A 156 96.378 -7.217 2.442 1.00 4.69 N ATOM 743 CA GLU A 156 97.425 -7.548 3.401 1.00 5.06 C ATOM 744 C GLU A 156 98.377 -6.371 3.606 1.00 4.46 C ATOM 745 O GLU A 156 98.967 -6.220 4.676 1.00 4.76 O ATOM 746 CB GLU A 156 98.207 -8.775 2.928 1.00 5.69 C ATOM 747 CG GLU A 156 97.566 -10.094 3.326 1.00 6.28 C ATOM 748 CD GLU A 156 98.173 -11.279 2.601 1.00 6.92 C ATOM 749 OE1 GLU A 156 99.418 -11.352 2.521 1.00 7.29 O ATOM 750 OE2 GLU A 156 97.405 -12.135 2.116 1.00 7.31 O ATOM 0 H GLU A 156 96.435 -7.730 1.562 1.00 4.69 H new ATOM 0 HA GLU A 156 96.948 -7.772 4.355 1.00 5.06 H new ATOM 0 HB2 GLU A 156 98.302 -8.739 1.843 1.00 5.69 H new ATOM 0 HB3 GLU A 156 99.216 -8.733 3.338 1.00 5.69 H new ATOM 0 HG2 GLU A 156 97.674 -10.236 4.401 1.00 6.28 H new ATOM 0 HG3 GLU A 156 96.497 -10.053 3.116 1.00 6.28 H new ATOM 757 N CYS A 157 98.525 -5.542 2.579 1.00 3.72 N ATOM 758 CA CYS A 157 99.408 -4.381 2.657 1.00 3.15 C ATOM 759 C CYS A 157 98.886 -3.363 3.665 1.00 3.01 C ATOM 760 O CYS A 157 99.646 -2.543 4.180 1.00 3.02 O ATOM 761 CB CYS A 157 99.555 -3.725 1.282 1.00 2.51 C ATOM 762 SG CYS A 157 100.962 -4.350 0.302 1.00 2.62 S ATOM 0 H CYS A 157 98.047 -5.650 1.684 1.00 3.72 H new ATOM 0 HA CYS A 157 100.386 -4.727 2.991 1.00 3.15 H new ATOM 0 HB2 CYS A 157 98.636 -3.881 0.717 1.00 2.51 H new ATOM 0 HB3 CYS A 157 99.669 -2.649 1.415 1.00 2.51 H new ATOM 0 HG CYS A 157 100.742 -4.133 -0.961 1.00 2.62 H new ATOM 767 N ARG A 158 97.584 -3.417 3.945 1.00 3.04 N ATOM 768 CA ARG A 158 96.965 -2.496 4.893 1.00 3.06 C ATOM 769 C ARG A 158 97.775 -2.404 6.185 1.00 3.76 C ATOM 770 O ARG A 158 98.212 -1.324 6.580 1.00 3.88 O ATOM 771 CB ARG A 158 95.536 -2.942 5.207 1.00 3.18 C ATOM 772 CG ARG A 158 94.621 -1.801 5.621 1.00 3.57 C ATOM 773 CD ARG A 158 93.905 -2.103 6.927 1.00 4.14 C ATOM 774 NE ARG A 158 92.915 -1.082 7.260 1.00 4.64 N ATOM 775 CZ ARG A 158 92.414 -0.904 8.481 1.00 5.27 C ATOM 776 NH1 ARG A 158 92.806 -1.677 9.486 1.00 5.53 N ATOM 777 NH2 ARG A 158 91.518 0.049 8.696 1.00 5.95 N ATOM 0 H ARG A 158 96.939 -4.089 3.528 1.00 3.04 H new ATOM 0 HA ARG A 158 96.942 -1.508 4.433 1.00 3.06 H new ATOM 0 HB2 ARG A 158 95.116 -3.433 4.329 1.00 3.18 H new ATOM 0 HB3 ARG A 158 95.563 -3.684 6.005 1.00 3.18 H new ATOM 0 HG2 ARG A 158 95.205 -0.887 5.728 1.00 3.57 H new ATOM 0 HG3 ARG A 158 93.886 -1.620 4.836 1.00 3.57 H new ATOM 0 HD2 ARG A 158 93.414 -3.073 6.855 1.00 4.14 H new ATOM 0 HD3 ARG A 158 94.636 -2.175 7.732 1.00 4.14 H new ATOM 0 HE ARG A 158 92.588 -0.469 6.513 1.00 4.64 H new ATOM 0 HH11 ARG A 158 93.495 -2.412 9.325 1.00 5.53 H new ATOM 0 HH12 ARG A 158 92.419 -1.536 10.419 1.00 5.53 H new ATOM 0 HH21 ARG A 158 91.213 0.645 7.927 1.00 5.95 H new ATOM 0 HH22 ARG A 158 91.134 0.186 9.631 1.00 5.95 H new ATOM 791 N SER A 159 97.971 -3.546 6.837 1.00 4.35 N ATOM 792 CA SER A 159 98.728 -3.595 8.083 1.00 5.07 C ATOM 793 C SER A 159 100.190 -3.221 7.851 1.00 5.04 C ATOM 794 O SER A 159 100.855 -2.700 8.745 1.00 5.56 O ATOM 795 CB SER A 159 98.638 -4.989 8.703 1.00 5.71 C ATOM 796 OG SER A 159 97.384 -5.190 9.332 1.00 6.02 O ATOM 0 H SER A 159 97.616 -4.449 6.523 1.00 4.35 H new ATOM 0 HA SER A 159 98.293 -2.870 8.771 1.00 5.07 H new ATOM 0 HB2 SER A 159 98.785 -5.744 7.930 1.00 5.71 H new ATOM 0 HB3 SER A 159 99.438 -5.118 9.432 1.00 5.71 H new ATOM 0 HG SER A 159 97.352 -6.090 9.719 1.00 6.02 H new ATOM 802 N LEU A 160 100.684 -3.494 6.647 1.00 4.50 N ATOM 803 CA LEU A 160 102.068 -3.188 6.302 1.00 4.49 C ATOM 804 C LEU A 160 102.326 -1.685 6.352 1.00 4.25 C ATOM 805 O LEU A 160 103.447 -1.247 6.609 1.00 4.39 O ATOM 806 CB LEU A 160 102.401 -3.729 4.911 1.00 4.13 C ATOM 807 CG LEU A 160 102.199 -5.234 4.735 1.00 4.38 C ATOM 808 CD1 LEU A 160 102.658 -5.678 3.353 1.00 4.84 C ATOM 809 CD2 LEU A 160 102.944 -6.002 5.816 1.00 4.59 C ATOM 0 H LEU A 160 100.147 -3.926 5.895 1.00 4.50 H new ATOM 0 HA LEU A 160 102.712 -3.671 7.036 1.00 4.49 H new ATOM 0 HB2 LEU A 160 101.785 -3.207 4.178 1.00 4.13 H new ATOM 0 HB3 LEU A 160 103.440 -3.488 4.684 1.00 4.13 H new ATOM 0 HG LEU A 160 101.135 -5.451 4.829 1.00 4.38 H new ATOM 0 HD11 LEU A 160 102.506 -6.752 3.247 1.00 4.84 H new ATOM 0 HD12 LEU A 160 102.081 -5.153 2.592 1.00 4.84 H new ATOM 0 HD13 LEU A 160 103.716 -5.447 3.229 1.00 4.84 H new ATOM 0 HD21 LEU A 160 102.789 -7.072 5.675 1.00 4.59 H new ATOM 0 HD22 LEU A 160 104.009 -5.778 5.753 1.00 4.59 H new ATOM 0 HD23 LEU A 160 102.569 -5.707 6.796 1.00 4.59 H new ATOM 821 N ILE A 161 101.282 -0.900 6.103 1.00 4.04 N ATOM 822 CA ILE A 161 101.402 0.553 6.120 1.00 4.02 C ATOM 823 C ILE A 161 100.907 1.131 7.442 1.00 4.66 C ATOM 824 O ILE A 161 99.706 1.171 7.703 1.00 4.65 O ATOM 825 CB ILE A 161 100.613 1.198 4.962 1.00 3.40 C ATOM 826 CG1 ILE A 161 100.974 0.528 3.633 1.00 2.89 C ATOM 827 CG2 ILE A 161 100.885 2.693 4.900 1.00 3.55 C ATOM 828 CD1 ILE A 161 99.779 0.264 2.744 1.00 2.37 C ATOM 0 H ILE A 161 100.346 -1.245 5.888 1.00 4.04 H new ATOM 0 HA ILE A 161 102.461 0.783 6.000 1.00 4.02 H new ATOM 0 HB ILE A 161 99.548 1.052 5.143 1.00 3.40 H new ATOM 0 HG12 ILE A 161 101.682 1.160 3.097 1.00 2.89 H new ATOM 0 HG13 ILE A 161 101.480 -0.416 3.837 1.00 2.89 H new ATOM 0 HG21 ILE A 161 100.320 3.132 4.077 1.00 3.55 H new ATOM 0 HG22 ILE A 161 100.580 3.157 5.838 1.00 3.55 H new ATOM 0 HG23 ILE A 161 101.950 2.863 4.740 1.00 3.55 H new ATOM 0 HD11 ILE A 161 100.110 -0.212 1.821 1.00 2.37 H new ATOM 0 HD12 ILE A 161 99.080 -0.394 3.260 1.00 2.37 H new ATOM 0 HD13 ILE A 161 99.285 1.207 2.509 1.00 2.37 H new ATOM 840 N GLN A 162 101.844 1.576 8.274 1.00 5.30 N ATOM 841 CA GLN A 162 101.504 2.151 9.570 1.00 6.01 C ATOM 842 C GLN A 162 101.611 3.673 9.536 1.00 6.16 C ATOM 843 O GLN A 162 102.158 4.287 10.452 1.00 6.76 O ATOM 844 CB GLN A 162 102.422 1.585 10.658 1.00 6.80 C ATOM 845 CG GLN A 162 101.929 0.275 11.249 1.00 6.97 C ATOM 846 CD GLN A 162 102.992 -0.430 12.069 1.00 7.56 C ATOM 847 OE1 GLN A 162 103.011 -0.331 13.296 1.00 8.05 O ATOM 848 NE2 GLN A 162 103.882 -1.147 11.394 1.00 7.77 N ATOM 0 H GLN A 162 102.844 1.549 8.073 1.00 5.30 H new ATOM 0 HA GLN A 162 100.472 1.884 9.800 1.00 6.01 H new ATOM 0 HB2 GLN A 162 103.417 1.433 10.239 1.00 6.80 H new ATOM 0 HB3 GLN A 162 102.521 2.320 11.457 1.00 6.80 H new ATOM 0 HG2 GLN A 162 101.059 0.468 11.877 1.00 6.97 H new ATOM 0 HG3 GLN A 162 101.601 -0.382 10.444 1.00 6.97 H new ATOM 0 HE21 GLN A 162 103.828 -1.201 10.377 1.00 7.77 H new ATOM 0 HE22 GLN A 162 104.620 -1.644 11.892 1.00 7.77 H new ATOM 857 N LEU A 163 101.088 4.275 8.474 1.00 5.80 N ATOM 858 CA LEU A 163 101.125 5.724 8.320 1.00 6.11 C ATOM 859 C LEU A 163 99.921 6.375 8.994 1.00 6.27 C ATOM 860 O LEU A 163 98.838 5.792 9.049 1.00 6.00 O ATOM 861 CB LEU A 163 101.160 6.099 6.837 1.00 5.81 C ATOM 862 CG LEU A 163 102.560 6.208 6.230 1.00 6.22 C ATOM 863 CD1 LEU A 163 103.303 7.399 6.812 1.00 6.32 C ATOM 864 CD2 LEU A 163 103.341 4.921 6.461 1.00 6.57 C ATOM 0 H LEU A 163 100.633 3.781 7.706 1.00 5.80 H new ATOM 0 HA LEU A 163 102.030 6.093 8.802 1.00 6.11 H new ATOM 0 HB2 LEU A 163 100.594 5.355 6.276 1.00 5.81 H new ATOM 0 HB3 LEU A 163 100.649 7.053 6.707 1.00 5.81 H new ATOM 0 HG LEU A 163 102.460 6.361 5.155 1.00 6.22 H new ATOM 0 HD11 LEU A 163 104.297 7.460 6.368 1.00 6.32 H new ATOM 0 HD12 LEU A 163 102.751 8.314 6.594 1.00 6.32 H new ATOM 0 HD13 LEU A 163 103.394 7.279 7.891 1.00 6.32 H new ATOM 0 HD21 LEU A 163 104.335 5.015 6.023 1.00 6.57 H new ATOM 0 HD22 LEU A 163 103.432 4.738 7.532 1.00 6.57 H new ATOM 0 HD23 LEU A 163 102.816 4.088 5.994 1.00 6.57 H new ATOM 876 N ASP A 164 100.117 7.587 9.504 1.00 6.82 N ATOM 877 CA ASP A 164 99.048 8.317 10.174 1.00 7.11 C ATOM 878 C ASP A 164 98.208 9.096 9.167 1.00 6.85 C ATOM 879 O ASP A 164 98.740 9.704 8.238 1.00 6.80 O ATOM 880 CB ASP A 164 99.628 9.270 11.218 1.00 7.92 C ATOM 881 CG ASP A 164 100.383 8.540 12.312 1.00 8.46 C ATOM 882 OD1 ASP A 164 101.322 7.785 11.982 1.00 8.71 O ATOM 883 OD2 ASP A 164 100.035 8.722 13.498 1.00 8.87 O ATOM 0 H ASP A 164 101.007 8.084 9.466 1.00 6.82 H new ATOM 0 HA ASP A 164 98.405 7.592 10.673 1.00 7.11 H new ATOM 0 HB2 ASP A 164 100.297 9.977 10.728 1.00 7.92 H new ATOM 0 HB3 ASP A 164 98.821 9.851 11.663 1.00 7.92 H new ATOM 888 N CYS A 165 96.893 9.075 9.357 1.00 6.77 N ATOM 889 CA CYS A 165 95.982 9.779 8.464 1.00 6.61 C ATOM 890 C CYS A 165 96.257 11.275 8.479 1.00 7.27 C ATOM 891 O CYS A 165 95.944 11.970 9.446 1.00 7.79 O ATOM 892 CB CYS A 165 94.532 9.509 8.860 1.00 6.46 C ATOM 893 SG CYS A 165 93.422 9.201 7.448 1.00 5.92 S ATOM 0 H CYS A 165 96.435 8.578 10.121 1.00 6.77 H new ATOM 0 HA CYS A 165 96.147 9.408 7.452 1.00 6.61 H new ATOM 0 HB2 CYS A 165 94.503 8.647 9.526 1.00 6.46 H new ATOM 0 HB3 CYS A 165 94.156 10.362 9.425 1.00 6.46 H new ATOM 0 HG CYS A 165 94.120 9.139 6.353 1.00 5.92 H new ATOM 898 N ARG A 166 96.843 11.759 7.395 1.00 7.27 N ATOM 899 CA ARG A 166 97.169 13.175 7.264 1.00 7.93 C ATOM 900 C ARG A 166 95.901 14.022 7.199 1.00 8.10 C ATOM 901 O ARG A 166 95.772 15.004 7.927 1.00 0.00 O ATOM 902 CB ARG A 166 98.018 13.411 6.013 1.00 7.96 C ATOM 903 CG ARG A 166 99.398 12.779 6.088 1.00 7.80 C ATOM 904 CD ARG A 166 100.397 13.515 5.208 1.00 8.18 C ATOM 905 NE ARG A 166 101.624 13.845 5.932 1.00 8.38 N ATOM 906 CZ ARG A 166 102.581 12.963 6.211 1.00 8.69 C ATOM 907 NH1 ARG A 166 102.458 11.697 5.828 1.00 8.85 N ATOM 908 NH2 ARG A 166 103.664 13.348 6.872 1.00 9.07 N ATOM 0 H ARG A 166 97.104 11.191 6.589 1.00 7.27 H new ATOM 0 HA ARG A 166 97.739 13.473 8.144 1.00 7.93 H new ATOM 0 HB2 ARG A 166 97.491 13.012 5.146 1.00 7.96 H new ATOM 0 HB3 ARG A 166 98.127 14.484 5.855 1.00 7.96 H new ATOM 0 HG2 ARG A 166 99.747 12.786 7.121 1.00 7.80 H new ATOM 0 HG3 ARG A 166 99.339 11.735 5.779 1.00 7.80 H new ATOM 0 HD2 ARG A 166 100.641 12.899 4.343 1.00 8.18 H new ATOM 0 HD3 ARG A 166 99.942 14.430 4.830 1.00 8.18 H new ATOM 0 HE ARG A 166 101.754 14.808 6.242 1.00 8.38 H new ATOM 0 HH11 ARG A 166 101.627 11.397 5.318 1.00 8.85 H new ATOM 0 HH12 ARG A 166 103.194 11.025 6.044 1.00 8.85 H new ATOM 0 HH21 ARG A 166 103.763 14.320 7.166 1.00 9.07 H new ATOM 0 HH22 ARG A 166 104.398 12.673 7.086 1.00 9.07 H new