USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 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 132 CYS SG : rot 151:sc= 0.267 USER MOD Set 1.2: A 135 CYS SG : rot 88:sc= -1.49! USER MOD Set 1.3: A 154 HIS : no HD1:sc= -9! C(o=-13!,f=-22!) USER MOD Set 1.4: A 157 CYS SG : rot 92:sc= -2.47 USER MOD Set 2.1: A 118 HIS : no HE2:sc= -4.26 K(o=-8.1,f=-12!) USER MOD Set 2.2: A 146 CYS SG : rot -44:sc= -0.692 USER MOD Set 2.3: A 149 CYS SG : rot -11:sc= -2.66 USER MOD Set 2.4: A 165 CYS SG : rot 52:sc= -0.538 USER MOD Single : A 142 GLN : amide:sc= -0.0966 K(o=-0.097,f=-1.7) USER MOD Single : A 148 ASN : amide:sc= -2.49 K(o=-2.5,f=-3.2!) USER MOD Single : A 150 LYS NZ :NH3+ -111:sc= -2.18 (180deg=-5!) USER MOD Single : A 152 THR OG1 : rot 180:sc= -1.11 USER MOD Single : A 153 CYS SG : rot -123:sc= 0.426 USER MOD Single : A 155 SER OG : rot 110:sc= -1.49 USER MOD Single : A 159 SER OG : rot -40:sc= 0.00453 USER MOD Single : A 162 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 154 N HIS A 118 93.904 5.796 8.858 1.00 5.19 N ATOM 155 CA HIS A 118 93.362 5.633 7.514 1.00 4.46 C ATOM 156 C HIS A 118 92.004 4.941 7.553 1.00 4.06 C ATOM 157 O HIS A 118 91.810 3.974 8.290 1.00 4.20 O ATOM 158 CB HIS A 118 94.331 4.827 6.648 1.00 4.14 C ATOM 159 CG HIS A 118 95.625 5.532 6.382 1.00 4.36 C ATOM 160 ND1 HIS A 118 95.696 6.903 6.330 1.00 4.82 N ATOM 161 CD2 HIS A 118 96.857 5.015 6.159 1.00 4.24 C ATOM 162 CE1 HIS A 118 96.961 7.190 6.081 1.00 4.97 C ATOM 163 NE2 HIS A 118 97.704 6.077 5.969 1.00 4.60 N ATOM 0 HA HIS A 118 93.231 6.624 7.080 1.00 4.46 H new ATOM 0 HB2 HIS A 118 94.539 3.876 7.139 1.00 4.14 H new ATOM 0 HB3 HIS A 118 93.850 4.597 5.697 1.00 4.14 H new ATOM 0 HD1 HIS A 118 94.929 7.564 6.457 1.00 4.82 H new ATOM 0 HD2 HIS A 118 97.121 3.968 6.135 1.00 4.24 H new ATOM 0 HE1 HIS A 118 97.349 8.193 5.980 1.00 4.97 H new ATOM 171 N ARG A 119 91.067 5.440 6.752 1.00 3.68 N ATOM 172 CA ARG A 119 89.729 4.864 6.692 1.00 3.29 C ATOM 173 C ARG A 119 89.716 3.622 5.807 1.00 2.55 C ATOM 174 O ARG A 119 89.191 2.579 6.192 1.00 2.42 O ATOM 175 CB ARG A 119 88.728 5.894 6.166 1.00 3.40 C ATOM 176 CG ARG A 119 89.008 6.345 4.742 1.00 3.29 C ATOM 177 CD ARG A 119 88.308 7.656 4.420 1.00 3.67 C ATOM 178 NE ARG A 119 87.275 7.490 3.399 1.00 3.86 N ATOM 179 CZ ARG A 119 86.054 7.023 3.648 1.00 4.35 C ATOM 180 NH1 ARG A 119 85.705 6.679 4.882 1.00 4.64 N ATOM 181 NH2 ARG A 119 85.177 6.901 2.661 1.00 4.88 N ATOM 0 H ARG A 119 91.210 6.241 6.137 1.00 3.68 H new ATOM 0 HA ARG A 119 89.438 4.574 7.701 1.00 3.29 H new ATOM 0 HB2 ARG A 119 87.725 5.470 6.213 1.00 3.40 H new ATOM 0 HB3 ARG A 119 88.737 6.764 6.822 1.00 3.40 H new ATOM 0 HG2 ARG A 119 90.083 6.462 4.602 1.00 3.29 H new ATOM 0 HG3 ARG A 119 88.678 5.575 4.045 1.00 3.29 H new ATOM 0 HD2 ARG A 119 87.859 8.059 5.328 1.00 3.67 H new ATOM 0 HD3 ARG A 119 89.043 8.384 4.077 1.00 3.67 H new ATOM 0 HE ARG A 119 87.504 7.747 2.439 1.00 3.86 H new ATOM 0 HH11 ARG A 119 86.374 6.772 5.646 1.00 4.64 H new ATOM 0 HH12 ARG A 119 84.767 6.322 5.066 1.00 4.64 H new ATOM 0 HH21 ARG A 119 85.438 7.165 1.711 1.00 4.88 H new ATOM 0 HH22 ARG A 119 84.241 6.543 2.852 1.00 4.88 H new ATOM 195 N PHE A 120 90.303 3.746 4.619 1.00 2.20 N ATOM 196 CA PHE A 120 90.370 2.637 3.673 1.00 1.52 C ATOM 197 C PHE A 120 88.982 2.080 3.370 1.00 1.27 C ATOM 198 O PHE A 120 88.380 1.401 4.201 1.00 1.46 O ATOM 199 CB PHE A 120 91.262 1.525 4.219 1.00 1.60 C ATOM 200 CG PHE A 120 92.731 1.816 4.104 1.00 1.77 C ATOM 201 CD1 PHE A 120 93.343 1.886 2.863 1.00 1.32 C ATOM 202 CD2 PHE A 120 93.500 2.021 5.238 1.00 2.46 C ATOM 203 CE1 PHE A 120 94.694 2.154 2.755 1.00 1.56 C ATOM 204 CE2 PHE A 120 94.852 2.290 5.136 1.00 2.70 C ATOM 205 CZ PHE A 120 95.450 2.356 3.893 1.00 2.25 C ATOM 0 H PHE A 120 90.740 4.606 4.289 1.00 2.20 H new ATOM 0 HA PHE A 120 90.796 3.020 2.746 1.00 1.52 H new ATOM 0 HB2 PHE A 120 91.015 1.356 5.267 1.00 1.60 H new ATOM 0 HB3 PHE A 120 91.041 0.600 3.686 1.00 1.60 H new ATOM 0 HD1 PHE A 120 92.757 1.729 1.969 1.00 1.32 H new ATOM 0 HD2 PHE A 120 93.038 1.970 6.213 1.00 2.46 H new ATOM 0 HE1 PHE A 120 95.159 2.206 1.781 1.00 1.56 H new ATOM 0 HE2 PHE A 120 95.440 2.448 6.028 1.00 2.70 H new ATOM 0 HZ PHE A 120 96.506 2.565 3.811 1.00 2.25 H new ATOM 215 N VAL A 121 88.484 2.362 2.174 1.00 1.28 N ATOM 216 CA VAL A 121 87.172 1.880 1.761 1.00 1.47 C ATOM 217 C VAL A 121 87.302 0.646 0.873 1.00 1.73 C ATOM 218 O VAL A 121 87.729 0.738 -0.278 1.00 2.05 O ATOM 219 CB VAL A 121 86.381 2.964 1.008 1.00 2.05 C ATOM 220 CG1 VAL A 121 86.079 4.139 1.925 1.00 2.26 C ATOM 221 CG2 VAL A 121 87.142 3.424 -0.229 1.00 2.59 C ATOM 0 H VAL A 121 88.968 2.922 1.472 1.00 1.28 H new ATOM 0 HA VAL A 121 86.629 1.619 2.669 1.00 1.47 H new ATOM 0 HB VAL A 121 85.434 2.534 0.682 1.00 2.05 H new ATOM 0 HG11 VAL A 121 85.519 4.895 1.375 1.00 2.26 H new ATOM 0 HG12 VAL A 121 85.488 3.796 2.774 1.00 2.26 H new ATOM 0 HG13 VAL A 121 87.014 4.569 2.285 1.00 2.26 H new ATOM 0 HG21 VAL A 121 86.565 4.190 -0.747 1.00 2.59 H new ATOM 0 HG22 VAL A 121 88.106 3.835 0.069 1.00 2.59 H new ATOM 0 HG23 VAL A 121 87.299 2.576 -0.896 1.00 2.59 H new ATOM 231 N GLU A 122 86.937 -0.512 1.418 1.00 1.96 N ATOM 232 CA GLU A 122 87.017 -1.765 0.677 1.00 2.61 C ATOM 233 C GLU A 122 86.094 -1.741 -0.536 1.00 3.15 C ATOM 234 O GLU A 122 84.878 -1.603 -0.402 1.00 3.31 O ATOM 235 CB GLU A 122 86.655 -2.942 1.585 1.00 3.09 C ATOM 236 CG GLU A 122 85.225 -2.901 2.094 1.00 3.41 C ATOM 237 CD GLU A 122 84.971 -3.908 3.200 1.00 3.75 C ATOM 238 OE1 GLU A 122 84.855 -5.111 2.891 1.00 4.00 O ATOM 239 OE2 GLU A 122 84.888 -3.491 4.374 1.00 4.17 O ATOM 0 H GLU A 122 86.583 -0.607 2.370 1.00 1.96 H new ATOM 0 HA GLU A 122 88.042 -1.886 0.327 1.00 2.61 H new ATOM 0 HB2 GLU A 122 86.811 -3.872 1.039 1.00 3.09 H new ATOM 0 HB3 GLU A 122 87.335 -2.955 2.437 1.00 3.09 H new ATOM 0 HG2 GLU A 122 85.003 -1.899 2.462 1.00 3.41 H new ATOM 0 HG3 GLU A 122 84.543 -3.096 1.266 1.00 3.41 H new ATOM 246 N LEU A 123 86.680 -1.873 -1.722 1.00 3.56 N ATOM 247 CA LEU A 123 85.911 -1.865 -2.961 1.00 4.25 C ATOM 248 C LEU A 123 85.838 -3.262 -3.567 1.00 4.92 C ATOM 249 O LEU A 123 86.859 -3.930 -3.738 1.00 5.12 O ATOM 250 CB LEU A 123 86.535 -0.895 -3.965 1.00 4.48 C ATOM 251 CG LEU A 123 87.968 -1.228 -4.384 1.00 4.92 C ATOM 252 CD1 LEU A 123 87.970 -2.130 -5.609 1.00 5.51 C ATOM 253 CD2 LEU A 123 88.753 0.047 -4.655 1.00 5.24 C ATOM 0 H LEU A 123 87.685 -1.987 -1.851 1.00 3.56 H new ATOM 0 HA LEU A 123 84.898 -1.537 -2.728 1.00 4.25 H new ATOM 0 HB2 LEU A 123 85.909 -0.867 -4.857 1.00 4.48 H new ATOM 0 HB3 LEU A 123 86.522 0.107 -3.535 1.00 4.48 H new ATOM 0 HG LEU A 123 88.452 -1.762 -3.566 1.00 4.92 H new ATOM 0 HD11 LEU A 123 88.998 -2.356 -5.893 1.00 5.51 H new ATOM 0 HD12 LEU A 123 87.445 -3.057 -5.379 1.00 5.51 H new ATOM 0 HD13 LEU A 123 87.469 -1.624 -6.434 1.00 5.51 H new ATOM 0 HD21 LEU A 123 89.770 -0.208 -4.952 1.00 5.24 H new ATOM 0 HD22 LEU A 123 88.271 0.608 -5.456 1.00 5.24 H new ATOM 0 HD23 LEU A 123 88.781 0.656 -3.752 1.00 5.24 H new ATOM 332 N PRO A 129 89.184 -5.476 -11.917 1.00 8.71 N ATOM 333 CA PRO A 129 90.415 -5.671 -11.145 1.00 8.20 C ATOM 334 C PRO A 129 90.802 -4.437 -10.338 1.00 7.43 C ATOM 335 O PRO A 129 90.128 -3.408 -10.391 1.00 7.36 O ATOM 336 CB PRO A 129 91.467 -5.947 -12.220 1.00 8.64 C ATOM 337 CG PRO A 129 90.705 -6.525 -13.360 1.00 9.37 C ATOM 338 CD PRO A 129 89.346 -5.878 -13.328 1.00 9.42 C ATOM 0 HA PRO A 129 90.308 -6.470 -10.411 1.00 8.20 H new ATOM 0 HB2 PRO A 129 91.983 -5.032 -12.512 1.00 8.64 H new ATOM 0 HB3 PRO A 129 92.227 -6.641 -11.860 1.00 8.64 H new ATOM 0 HG2 PRO A 129 91.209 -6.326 -14.306 1.00 9.37 H new ATOM 0 HG3 PRO A 129 90.623 -7.608 -13.264 1.00 9.37 H new ATOM 0 HD2 PRO A 129 89.295 -5.019 -13.998 1.00 9.42 H new ATOM 0 HD3 PRO A 129 88.565 -6.571 -13.639 1.00 9.42 H new ATOM 346 N GLY A 130 91.902 -4.548 -9.605 1.00 6.90 N ATOM 347 CA GLY A 130 92.385 -3.446 -8.806 1.00 6.16 C ATOM 348 C GLY A 130 93.893 -3.401 -8.818 1.00 5.90 C ATOM 349 O GLY A 130 94.545 -4.442 -8.824 1.00 6.04 O ATOM 0 H GLY A 130 92.472 -5.392 -9.552 1.00 6.90 H new ATOM 0 HA2 GLY A 130 91.985 -2.508 -9.191 1.00 6.16 H new ATOM 0 HA3 GLY A 130 92.027 -3.548 -7.782 1.00 6.16 H new ATOM 353 N TRP A 131 94.457 -2.208 -8.848 1.00 5.60 N ATOM 354 CA TRP A 131 95.903 -2.069 -8.887 1.00 5.39 C ATOM 355 C TRP A 131 96.431 -1.413 -7.616 1.00 4.56 C ATOM 356 O TRP A 131 96.113 -0.262 -7.317 1.00 4.36 O ATOM 357 CB TRP A 131 96.309 -1.269 -10.121 1.00 5.91 C ATOM 358 CG TRP A 131 96.192 -2.059 -11.390 1.00 6.68 C ATOM 359 CD1 TRP A 131 95.058 -2.627 -11.896 1.00 7.16 C ATOM 360 CD2 TRP A 131 97.244 -2.372 -12.309 1.00 7.11 C ATOM 361 NE1 TRP A 131 95.341 -3.276 -13.074 1.00 7.84 N ATOM 362 CE2 TRP A 131 96.677 -3.133 -13.350 1.00 7.82 C ATOM 363 CE3 TRP A 131 98.611 -2.084 -12.355 1.00 7.01 C ATOM 364 CZ2 TRP A 131 97.428 -3.608 -14.421 1.00 8.39 C ATOM 365 CZ3 TRP A 131 99.356 -2.555 -13.419 1.00 7.59 C ATOM 366 CH2 TRP A 131 98.762 -3.310 -14.439 1.00 8.26 C ATOM 0 H TRP A 131 93.942 -1.327 -8.846 1.00 5.60 H new ATOM 0 HA TRP A 131 96.346 -3.063 -8.947 1.00 5.39 H new ATOM 0 HB2 TRP A 131 95.684 -0.379 -10.193 1.00 5.91 H new ATOM 0 HB3 TRP A 131 97.337 -0.927 -10.005 1.00 5.91 H new ATOM 0 HD1 TRP A 131 94.082 -2.574 -11.438 1.00 7.16 H new ATOM 0 HE1 TRP A 131 94.667 -3.782 -13.649 1.00 7.84 H new ATOM 0 HE3 TRP A 131 99.077 -1.503 -11.572 1.00 7.01 H new ATOM 0 HZ2 TRP A 131 96.974 -4.191 -15.209 1.00 8.39 H new ATOM 0 HZ3 TRP A 131 100.413 -2.338 -13.465 1.00 7.59 H new ATOM 0 HH2 TRP A 131 99.371 -3.664 -15.257 1.00 8.26 H new ATOM 377 N CYS A 132 97.232 -2.167 -6.872 1.00 4.17 N ATOM 378 CA CYS A 132 97.810 -1.684 -5.624 1.00 3.38 C ATOM 379 C CYS A 132 98.634 -0.421 -5.850 1.00 3.29 C ATOM 380 O CYS A 132 99.851 -0.487 -6.032 1.00 3.32 O ATOM 381 CB CYS A 132 98.681 -2.774 -5.001 1.00 3.20 C ATOM 382 SG CYS A 132 99.317 -2.364 -3.347 1.00 2.31 S ATOM 0 H CYS A 132 97.497 -3.122 -7.114 1.00 4.17 H new ATOM 0 HA CYS A 132 96.995 -1.437 -4.943 1.00 3.38 H new ATOM 0 HB2 CYS A 132 98.101 -3.695 -4.937 1.00 3.20 H new ATOM 0 HB3 CYS A 132 99.524 -2.973 -5.663 1.00 3.20 H new ATOM 0 HG CYS A 132 99.486 -3.457 -2.664 1.00 2.31 H new ATOM 387 N ASP A 133 97.963 0.727 -5.829 1.00 3.33 N ATOM 388 CA ASP A 133 98.628 2.014 -6.030 1.00 3.56 C ATOM 389 C ASP A 133 99.892 2.116 -5.183 1.00 3.14 C ATOM 390 O ASP A 133 100.866 2.759 -5.572 1.00 3.53 O ATOM 391 CB ASP A 133 97.677 3.161 -5.682 1.00 3.65 C ATOM 392 CG ASP A 133 96.385 3.102 -6.474 1.00 4.03 C ATOM 393 OD1 ASP A 133 96.452 3.094 -7.722 1.00 4.63 O ATOM 394 OD2 ASP A 133 95.306 3.063 -5.847 1.00 3.89 O ATOM 0 H ASP A 133 96.957 0.794 -5.675 1.00 3.33 H new ATOM 0 HA ASP A 133 98.910 2.086 -7.080 1.00 3.56 H new ATOM 0 HB2 ASP A 133 97.449 3.129 -4.617 1.00 3.65 H new ATOM 0 HB3 ASP A 133 98.174 4.112 -5.873 1.00 3.65 H new ATOM 399 N LEU A 134 99.868 1.467 -4.026 1.00 2.45 N ATOM 400 CA LEU A 134 101.006 1.471 -3.117 1.00 2.10 C ATOM 401 C LEU A 134 102.223 0.833 -3.785 1.00 2.27 C ATOM 402 O LEU A 134 103.290 1.443 -3.870 1.00 2.50 O ATOM 403 CB LEU A 134 100.635 0.727 -1.825 1.00 1.47 C ATOM 404 CG LEU A 134 101.795 0.087 -1.054 1.00 1.30 C ATOM 405 CD1 LEU A 134 102.286 1.019 0.043 1.00 1.61 C ATOM 406 CD2 LEU A 134 101.363 -1.248 -0.468 1.00 1.35 C ATOM 0 H LEU A 134 99.068 0.928 -3.694 1.00 2.45 H new ATOM 0 HA LEU A 134 101.263 2.500 -2.866 1.00 2.10 H new ATOM 0 HB2 LEU A 134 100.127 1.427 -1.161 1.00 1.47 H new ATOM 0 HB3 LEU A 134 99.917 -0.054 -2.074 1.00 1.47 H new ATOM 0 HG LEU A 134 102.619 -0.088 -1.746 1.00 1.30 H new ATOM 0 HD11 LEU A 134 103.109 0.548 0.579 1.00 1.61 H new ATOM 0 HD12 LEU A 134 102.630 1.954 -0.400 1.00 1.61 H new ATOM 0 HD13 LEU A 134 101.471 1.225 0.737 1.00 1.61 H new ATOM 0 HD21 LEU A 134 102.196 -1.693 0.077 1.00 1.35 H new ATOM 0 HD22 LEU A 134 100.525 -1.093 0.212 1.00 1.35 H new ATOM 0 HD23 LEU A 134 101.058 -1.917 -1.273 1.00 1.35 H new ATOM 418 N CYS A 135 102.053 -0.399 -4.251 1.00 2.35 N ATOM 419 CA CYS A 135 103.132 -1.128 -4.908 1.00 2.66 C ATOM 420 C CYS A 135 103.095 -0.910 -6.417 1.00 3.37 C ATOM 421 O CYS A 135 104.009 -0.319 -6.992 1.00 3.63 O ATOM 422 CB CYS A 135 103.030 -2.625 -4.598 1.00 2.75 C ATOM 423 SG CYS A 135 102.571 -3.008 -2.874 1.00 2.27 S ATOM 0 H CYS A 135 101.176 -0.915 -4.186 1.00 2.35 H new ATOM 0 HA CYS A 135 104.078 -0.747 -4.524 1.00 2.66 H new ATOM 0 HB2 CYS A 135 102.293 -3.072 -5.265 1.00 2.75 H new ATOM 0 HB3 CYS A 135 103.988 -3.096 -4.819 1.00 2.75 H new ATOM 0 HG CYS A 135 101.276 -3.029 -2.764 1.00 2.27 H new ATOM 428 N GLY A 136 102.032 -1.393 -7.053 1.00 3.77 N ATOM 429 CA GLY A 136 101.894 -1.243 -8.489 1.00 4.51 C ATOM 430 C GLY A 136 101.369 -2.497 -9.166 1.00 5.01 C ATOM 431 O GLY A 136 101.021 -2.471 -10.347 1.00 5.65 O ATOM 0 H GLY A 136 101.263 -1.886 -6.598 1.00 3.77 H new ATOM 0 HA2 GLY A 136 101.220 -0.413 -8.699 1.00 4.51 H new ATOM 0 HA3 GLY A 136 102.862 -0.983 -8.917 1.00 4.51 H new ATOM 435 N ARG A 137 101.311 -3.598 -8.421 1.00 4.84 N ATOM 436 CA ARG A 137 100.827 -4.862 -8.963 1.00 5.43 C ATOM 437 C ARG A 137 99.303 -4.922 -8.929 1.00 5.63 C ATOM 438 O ARG A 137 98.640 -3.938 -8.598 1.00 5.30 O ATOM 439 CB ARG A 137 101.414 -6.036 -8.175 1.00 5.35 C ATOM 440 CG ARG A 137 102.933 -6.023 -8.109 1.00 5.18 C ATOM 441 CD ARG A 137 103.439 -6.412 -6.728 1.00 5.55 C ATOM 442 NE ARG A 137 104.414 -5.454 -6.214 1.00 5.46 N ATOM 443 CZ ARG A 137 104.910 -5.491 -4.977 1.00 5.99 C ATOM 444 NH1 ARG A 137 104.525 -6.436 -4.129 1.00 6.61 N ATOM 445 NH2 ARG A 137 105.792 -4.580 -4.590 1.00 6.15 N ATOM 0 H ARG A 137 101.593 -3.639 -7.442 1.00 4.84 H new ATOM 0 HA ARG A 137 101.151 -4.931 -10.001 1.00 5.43 H new ATOM 0 HB2 ARG A 137 101.014 -6.019 -7.161 1.00 5.35 H new ATOM 0 HB3 ARG A 137 101.086 -6.970 -8.631 1.00 5.35 H new ATOM 0 HG2 ARG A 137 103.336 -6.712 -8.852 1.00 5.18 H new ATOM 0 HG3 ARG A 137 103.300 -5.029 -8.364 1.00 5.18 H new ATOM 0 HD2 ARG A 137 102.597 -6.478 -6.039 1.00 5.55 H new ATOM 0 HD3 ARG A 137 103.892 -7.402 -6.773 1.00 5.55 H new ATOM 0 HE ARG A 137 104.734 -4.713 -6.838 1.00 5.46 H new ATOM 0 HH11 ARG A 137 103.846 -7.139 -4.422 1.00 6.61 H new ATOM 0 HH12 ARG A 137 104.908 -6.460 -3.184 1.00 6.61 H new ATOM 0 HH21 ARG A 137 106.091 -3.851 -5.238 1.00 6.15 H new ATOM 0 HH22 ARG A 137 106.172 -4.608 -3.644 1.00 6.15 H new ATOM 459 N GLU A 138 98.753 -6.082 -9.275 1.00 6.20 N ATOM 460 CA GLU A 138 97.307 -6.269 -9.286 1.00 6.47 C ATOM 461 C GLU A 138 96.810 -6.776 -7.936 1.00 6.14 C ATOM 462 O GLU A 138 97.450 -7.614 -7.301 1.00 6.19 O ATOM 463 CB GLU A 138 96.908 -7.249 -10.390 1.00 7.34 C ATOM 464 CG GLU A 138 95.586 -6.909 -11.057 1.00 8.03 C ATOM 465 CD GLU A 138 94.872 -8.134 -11.595 1.00 8.64 C ATOM 466 OE1 GLU A 138 94.801 -9.146 -10.867 1.00 8.93 O ATOM 467 OE2 GLU A 138 94.386 -8.081 -12.745 1.00 9.02 O ATOM 0 H GLU A 138 99.287 -6.906 -9.551 1.00 6.20 H new ATOM 0 HA GLU A 138 96.844 -5.302 -9.481 1.00 6.47 H new ATOM 0 HB2 GLU A 138 97.692 -7.270 -11.147 1.00 7.34 H new ATOM 0 HB3 GLU A 138 96.845 -8.252 -9.968 1.00 7.34 H new ATOM 0 HG2 GLU A 138 94.941 -6.403 -10.339 1.00 8.03 H new ATOM 0 HG3 GLU A 138 95.765 -6.209 -11.873 1.00 8.03 H new ATOM 474 N VAL A 139 95.662 -6.262 -7.505 1.00 5.87 N ATOM 475 CA VAL A 139 95.073 -6.659 -6.232 1.00 5.60 C ATOM 476 C VAL A 139 93.923 -7.642 -6.441 1.00 6.26 C ATOM 477 O VAL A 139 92.942 -7.332 -7.115 1.00 6.56 O ATOM 478 CB VAL A 139 94.573 -5.433 -5.439 1.00 4.89 C ATOM 479 CG1 VAL A 139 95.678 -4.394 -5.308 1.00 4.29 C ATOM 480 CG2 VAL A 139 93.337 -4.827 -6.091 1.00 5.14 C ATOM 0 H VAL A 139 95.121 -5.568 -8.021 1.00 5.87 H new ATOM 0 HA VAL A 139 95.856 -7.151 -5.655 1.00 5.60 H new ATOM 0 HB VAL A 139 94.295 -5.767 -4.439 1.00 4.89 H new ATOM 0 HG11 VAL A 139 95.307 -3.537 -4.746 1.00 4.29 H new ATOM 0 HG12 VAL A 139 96.528 -4.831 -4.784 1.00 4.29 H new ATOM 0 HG13 VAL A 139 95.991 -4.069 -6.300 1.00 4.29 H new ATOM 0 HG21 VAL A 139 93.006 -3.965 -5.512 1.00 5.14 H new ATOM 0 HG22 VAL A 139 93.579 -4.511 -7.106 1.00 5.14 H new ATOM 0 HG23 VAL A 139 92.541 -5.571 -6.122 1.00 5.14 H new ATOM 490 N LEU A 140 94.057 -8.831 -5.860 1.00 6.55 N ATOM 491 CA LEU A 140 93.032 -9.862 -5.986 1.00 7.22 C ATOM 492 C LEU A 140 91.983 -9.732 -4.885 1.00 6.99 C ATOM 493 O LEU A 140 90.784 -9.712 -5.157 1.00 7.24 O ATOM 494 CB LEU A 140 93.671 -11.252 -5.935 1.00 7.76 C ATOM 495 CG LEU A 140 94.757 -11.504 -6.982 1.00 8.26 C ATOM 496 CD1 LEU A 140 95.724 -12.574 -6.500 1.00 8.62 C ATOM 497 CD2 LEU A 140 94.133 -11.904 -8.310 1.00 8.78 C ATOM 0 H LEU A 140 94.864 -9.104 -5.298 1.00 6.55 H new ATOM 0 HA LEU A 140 92.537 -9.729 -6.948 1.00 7.22 H new ATOM 0 HB2 LEU A 140 94.101 -11.401 -4.945 1.00 7.76 H new ATOM 0 HB3 LEU A 140 92.888 -12.000 -6.059 1.00 7.76 H new ATOM 0 HG LEU A 140 95.315 -10.580 -7.130 1.00 8.26 H new ATOM 0 HD11 LEU A 140 96.490 -12.740 -7.258 1.00 8.62 H new ATOM 0 HD12 LEU A 140 96.195 -12.247 -5.573 1.00 8.62 H new ATOM 0 HD13 LEU A 140 95.181 -13.502 -6.323 1.00 8.62 H new ATOM 0 HD21 LEU A 140 94.920 -12.079 -9.044 1.00 8.78 H new ATOM 0 HD22 LEU A 140 93.550 -12.815 -8.178 1.00 8.78 H new ATOM 0 HD23 LEU A 140 93.481 -11.104 -8.661 1.00 8.78 H new ATOM 509 N ARG A 141 92.444 -9.646 -3.640 1.00 6.56 N ATOM 510 CA ARG A 141 91.543 -9.521 -2.500 1.00 6.36 C ATOM 511 C ARG A 141 90.865 -8.154 -2.487 1.00 5.74 C ATOM 512 O ARG A 141 91.140 -7.305 -3.336 1.00 5.48 O ATOM 513 CB ARG A 141 92.308 -9.740 -1.193 1.00 6.20 C ATOM 514 CG ARG A 141 92.077 -11.111 -0.575 1.00 6.87 C ATOM 515 CD ARG A 141 93.299 -12.002 -0.718 1.00 7.11 C ATOM 516 NE ARG A 141 93.366 -13.012 0.335 1.00 7.57 N ATOM 517 CZ ARG A 141 93.609 -12.735 1.615 1.00 8.00 C ATOM 518 NH1 ARG A 141 93.810 -11.481 2.002 1.00 8.08 N ATOM 519 NH2 ARG A 141 93.651 -13.713 2.509 1.00 8.60 N ATOM 0 H ARG A 141 93.434 -9.661 -3.396 1.00 6.56 H new ATOM 0 HA ARG A 141 90.771 -10.285 -2.593 1.00 6.36 H new ATOM 0 HB2 ARG A 141 93.374 -9.610 -1.379 1.00 6.20 H new ATOM 0 HB3 ARG A 141 92.014 -8.973 -0.476 1.00 6.20 H new ATOM 0 HG2 ARG A 141 91.830 -10.998 0.481 1.00 6.87 H new ATOM 0 HG3 ARG A 141 91.221 -11.587 -1.053 1.00 6.87 H new ATOM 0 HD2 ARG A 141 93.278 -12.493 -1.691 1.00 7.11 H new ATOM 0 HD3 ARG A 141 94.200 -11.389 -0.690 1.00 7.11 H new ATOM 0 HE ARG A 141 93.218 -13.987 0.075 1.00 7.57 H new ATOM 0 HH11 ARG A 141 93.779 -10.725 1.318 1.00 8.08 H new ATOM 0 HH12 ARG A 141 93.996 -11.274 2.983 1.00 8.08 H new ATOM 0 HH21 ARG A 141 93.497 -14.678 2.217 1.00 8.60 H new ATOM 0 HH22 ARG A 141 93.837 -13.500 3.489 1.00 8.60 H new ATOM 533 N GLN A 142 89.981 -7.948 -1.517 1.00 5.55 N ATOM 534 CA GLN A 142 89.263 -6.686 -1.391 1.00 4.97 C ATOM 535 C GLN A 142 90.233 -5.538 -1.140 1.00 4.20 C ATOM 536 O GLN A 142 90.664 -5.309 -0.010 1.00 3.88 O ATOM 537 CB GLN A 142 88.241 -6.766 -0.254 1.00 4.98 C ATOM 538 CG GLN A 142 87.032 -7.627 -0.581 1.00 5.49 C ATOM 539 CD GLN A 142 85.832 -6.808 -1.011 1.00 6.00 C ATOM 540 OE1 GLN A 142 85.558 -5.745 -0.451 1.00 6.30 O ATOM 541 NE2 GLN A 142 85.107 -7.298 -2.009 1.00 6.42 N ATOM 0 H GLN A 142 89.745 -8.640 -0.806 1.00 5.55 H new ATOM 0 HA GLN A 142 88.737 -6.498 -2.327 1.00 4.97 H new ATOM 0 HB2 GLN A 142 88.730 -7.164 0.635 1.00 4.98 H new ATOM 0 HB3 GLN A 142 87.904 -5.759 -0.009 1.00 4.98 H new ATOM 0 HG2 GLN A 142 87.293 -8.327 -1.375 1.00 5.49 H new ATOM 0 HG3 GLN A 142 86.767 -8.222 0.293 1.00 5.49 H new ATOM 0 HE21 GLN A 142 85.370 -8.182 -2.444 1.00 6.42 H new ATOM 0 HE22 GLN A 142 84.287 -6.790 -2.341 1.00 6.42 H new ATOM 550 N ALA A 143 90.574 -4.821 -2.204 1.00 4.01 N ATOM 551 CA ALA A 143 91.496 -3.699 -2.106 1.00 3.31 C ATOM 552 C ALA A 143 90.965 -2.628 -1.159 1.00 2.66 C ATOM 553 O ALA A 143 89.765 -2.352 -1.126 1.00 2.78 O ATOM 554 CB ALA A 143 91.747 -3.111 -3.485 1.00 3.47 C ATOM 0 H ALA A 143 90.224 -4.998 -3.146 1.00 4.01 H new ATOM 0 HA ALA A 143 92.438 -4.066 -1.698 1.00 3.31 H new ATOM 0 HB1 ALA A 143 92.438 -2.272 -3.403 1.00 3.47 H new ATOM 0 HB2 ALA A 143 92.178 -3.874 -4.133 1.00 3.47 H new ATOM 0 HB3 ALA A 143 90.805 -2.765 -3.910 1.00 3.47 H new ATOM 560 N LEU A 144 91.867 -2.032 -0.387 1.00 2.03 N ATOM 561 CA LEU A 144 91.495 -0.992 0.565 1.00 1.43 C ATOM 562 C LEU A 144 91.934 0.380 0.064 1.00 1.04 C ATOM 563 O LEU A 144 93.128 0.659 -0.047 1.00 0.81 O ATOM 564 CB LEU A 144 92.122 -1.284 1.930 1.00 1.45 C ATOM 565 CG LEU A 144 91.408 -2.362 2.747 1.00 2.18 C ATOM 566 CD1 LEU A 144 92.405 -3.141 3.590 1.00 2.76 C ATOM 567 CD2 LEU A 144 90.333 -1.742 3.627 1.00 2.25 C ATOM 0 H LEU A 144 92.863 -2.252 -0.402 1.00 2.03 H new ATOM 0 HA LEU A 144 90.410 -0.987 0.667 1.00 1.43 H new ATOM 0 HB2 LEU A 144 93.158 -1.588 1.781 1.00 1.45 H new ATOM 0 HB3 LEU A 144 92.141 -0.361 2.510 1.00 1.45 H new ATOM 0 HG LEU A 144 90.928 -3.055 2.056 1.00 2.18 H new ATOM 0 HD11 LEU A 144 91.879 -3.903 4.164 1.00 2.76 H new ATOM 0 HD12 LEU A 144 93.137 -3.618 2.939 1.00 2.76 H new ATOM 0 HD13 LEU A 144 92.915 -2.461 4.272 1.00 2.76 H new ATOM 0 HD21 LEU A 144 89.836 -2.525 4.200 1.00 2.25 H new ATOM 0 HD22 LEU A 144 90.790 -1.026 4.310 1.00 2.25 H new ATOM 0 HD23 LEU A 144 89.601 -1.230 3.002 1.00 2.25 H new ATOM 579 N ARG A 145 90.961 1.227 -0.256 1.00 1.33 N ATOM 580 CA ARG A 145 91.249 2.564 -0.770 1.00 1.75 C ATOM 581 C ARG A 145 90.996 3.640 0.277 1.00 1.84 C ATOM 582 O ARG A 145 89.856 4.044 0.505 1.00 2.07 O ATOM 583 CB ARG A 145 90.397 2.843 -2.010 1.00 2.50 C ATOM 584 CG ARG A 145 90.650 4.210 -2.629 1.00 3.14 C ATOM 585 CD ARG A 145 90.105 4.291 -4.046 1.00 3.82 C ATOM 586 NE ARG A 145 89.119 5.361 -4.193 1.00 4.39 N ATOM 587 CZ ARG A 145 87.848 5.255 -3.815 1.00 4.96 C ATOM 588 NH1 ARG A 145 87.403 4.133 -3.262 1.00 5.14 N ATOM 589 NH2 ARG A 145 87.019 6.276 -3.985 1.00 5.67 N ATOM 0 H ARG A 145 89.967 1.013 -0.169 1.00 1.33 H new ATOM 0 HA ARG A 145 92.306 2.594 -1.033 1.00 1.75 H new ATOM 0 HB2 ARG A 145 90.594 2.074 -2.756 1.00 2.50 H new ATOM 0 HB3 ARG A 145 89.343 2.764 -1.742 1.00 2.50 H new ATOM 0 HG2 ARG A 145 90.184 4.980 -2.015 1.00 3.14 H new ATOM 0 HG3 ARG A 145 91.721 4.414 -2.638 1.00 3.14 H new ATOM 0 HD2 ARG A 145 90.927 4.458 -4.742 1.00 3.82 H new ATOM 0 HD3 ARG A 145 89.649 3.338 -4.314 1.00 3.82 H new ATOM 0 HE ARG A 145 89.424 6.241 -4.610 1.00 4.39 H new ATOM 0 HH11 ARG A 145 88.037 3.346 -3.125 1.00 5.14 H new ATOM 0 HH12 ARG A 145 86.427 4.058 -2.974 1.00 5.14 H new ATOM 0 HH21 ARG A 145 87.356 7.142 -4.405 1.00 5.67 H new ATOM 0 HH22 ARG A 145 86.044 6.195 -3.695 1.00 5.67 H new ATOM 603 N CYS A 146 92.067 4.115 0.900 1.00 1.92 N ATOM 604 CA CYS A 146 91.953 5.158 1.909 1.00 2.46 C ATOM 605 C CYS A 146 91.858 6.523 1.237 1.00 3.20 C ATOM 606 O CYS A 146 92.842 7.257 1.153 1.00 3.63 O ATOM 607 CB CYS A 146 93.148 5.110 2.867 1.00 2.60 C ATOM 608 SG CYS A 146 93.310 6.567 3.953 1.00 3.57 S ATOM 0 H CYS A 146 93.020 3.796 0.725 1.00 1.92 H new ATOM 0 HA CYS A 146 91.046 4.990 2.489 1.00 2.46 H new ATOM 0 HB2 CYS A 146 93.064 4.218 3.488 1.00 2.60 H new ATOM 0 HB3 CYS A 146 94.062 5.006 2.282 1.00 2.60 H new ATOM 0 HG CYS A 146 93.120 7.649 3.258 1.00 3.57 H new ATOM 613 N ALA A 147 90.663 6.851 0.756 1.00 3.42 N ATOM 614 CA ALA A 147 90.428 8.125 0.081 1.00 4.19 C ATOM 615 C ALA A 147 90.739 9.318 0.986 1.00 4.75 C ATOM 616 O ALA A 147 90.749 10.460 0.528 1.00 5.41 O ATOM 617 CB ALA A 147 88.990 8.199 -0.409 1.00 4.35 C ATOM 0 H ALA A 147 89.840 6.252 0.821 1.00 3.42 H new ATOM 0 HA ALA A 147 91.105 8.176 -0.772 1.00 4.19 H new ATOM 0 HB1 ALA A 147 88.825 9.153 -0.911 1.00 4.35 H new ATOM 0 HB2 ALA A 147 88.801 7.384 -1.108 1.00 4.35 H new ATOM 0 HB3 ALA A 147 88.312 8.114 0.440 1.00 4.35 H new ATOM 623 N ASN A 148 90.995 9.056 2.265 1.00 4.58 N ATOM 624 CA ASN A 148 91.306 10.119 3.211 1.00 5.23 C ATOM 625 C ASN A 148 92.659 10.757 2.899 1.00 5.62 C ATOM 626 O ASN A 148 92.915 11.897 3.287 1.00 6.29 O ATOM 627 CB ASN A 148 91.294 9.580 4.644 1.00 5.11 C ATOM 628 CG ASN A 148 90.133 10.120 5.455 1.00 5.34 C ATOM 629 OD1 ASN A 148 89.619 11.204 5.181 1.00 5.63 O ATOM 630 ND2 ASN A 148 89.711 9.363 6.462 1.00 5.41 N ATOM 0 H ASN A 148 90.993 8.119 2.668 1.00 4.58 H new ATOM 0 HA ASN A 148 90.538 10.887 3.116 1.00 5.23 H new ATOM 0 HB2 ASN A 148 91.241 8.492 4.619 1.00 5.11 H new ATOM 0 HB3 ASN A 148 92.231 9.843 5.136 1.00 5.11 H new ATOM 0 HD21 ASN A 148 88.932 9.674 7.043 1.00 5.41 H new ATOM 0 HD22 ASN A 148 90.166 8.471 6.655 1.00 5.41 H new ATOM 637 N CYS A 149 93.526 10.024 2.201 1.00 5.21 N ATOM 638 CA CYS A 149 94.843 10.549 1.853 1.00 5.54 C ATOM 639 C CYS A 149 95.616 9.575 0.968 1.00 5.02 C ATOM 640 O CYS A 149 96.205 9.970 -0.036 1.00 5.26 O ATOM 641 CB CYS A 149 95.643 10.845 3.121 1.00 5.86 C ATOM 642 SG CYS A 149 95.623 9.497 4.345 1.00 5.35 S ATOM 0 H CYS A 149 93.343 9.077 1.870 1.00 5.21 H new ATOM 0 HA CYS A 149 94.696 11.472 1.292 1.00 5.54 H new ATOM 0 HB2 CYS A 149 96.676 11.055 2.845 1.00 5.86 H new ATOM 0 HB3 CYS A 149 95.247 11.748 3.585 1.00 5.86 H new ATOM 0 HG CYS A 149 94.729 8.616 4.006 1.00 5.35 H new ATOM 647 N LYS A 150 95.618 8.304 1.354 1.00 4.33 N ATOM 648 CA LYS A 150 96.331 7.281 0.596 1.00 3.79 C ATOM 649 C LYS A 150 95.549 6.881 -0.660 1.00 3.60 C ATOM 650 O LYS A 150 94.950 7.731 -1.319 1.00 4.14 O ATOM 651 CB LYS A 150 96.601 6.062 1.485 1.00 3.18 C ATOM 652 CG LYS A 150 97.091 6.418 2.882 1.00 3.63 C ATOM 653 CD LYS A 150 98.539 6.000 3.091 1.00 3.46 C ATOM 654 CE LYS A 150 98.669 4.491 3.219 1.00 3.65 C ATOM 655 NZ LYS A 150 98.806 3.831 1.892 1.00 3.87 N ATOM 0 H LYS A 150 95.136 7.958 2.184 1.00 4.33 H new ATOM 0 HA LYS A 150 97.286 7.693 0.271 1.00 3.79 H new ATOM 0 HB2 LYS A 150 95.686 5.475 1.569 1.00 3.18 H new ATOM 0 HB3 LYS A 150 97.343 5.427 1.000 1.00 3.18 H new ATOM 0 HG2 LYS A 150 96.996 7.492 3.039 1.00 3.63 H new ATOM 0 HG3 LYS A 150 96.460 5.930 3.625 1.00 3.63 H new ATOM 0 HD2 LYS A 150 99.144 6.349 2.254 1.00 3.46 H new ATOM 0 HD3 LYS A 150 98.931 6.478 3.989 1.00 3.46 H new ATOM 0 HE2 LYS A 150 99.536 4.252 3.834 1.00 3.65 H new ATOM 0 HE3 LYS A 150 97.794 4.094 3.733 1.00 3.65 H new ATOM 0 HZ1 LYS A 150 97.947 3.281 1.688 1.00 3.87 H new ATOM 0 HZ2 LYS A 150 98.937 4.554 1.156 1.00 3.87 H new ATOM 0 HZ3 LYS A 150 99.629 3.196 1.904 1.00 3.87 H new ATOM 669 N PHE A 151 95.569 5.592 -0.997 1.00 2.95 N ATOM 670 CA PHE A 151 94.873 5.097 -2.183 1.00 2.98 C ATOM 671 C PHE A 151 94.474 3.631 -2.007 1.00 2.28 C ATOM 672 O PHE A 151 94.529 3.094 -0.900 1.00 1.66 O ATOM 673 CB PHE A 151 95.767 5.257 -3.419 1.00 3.44 C ATOM 674 CG PHE A 151 97.236 5.087 -3.137 1.00 3.26 C ATOM 675 CD1 PHE A 151 97.676 4.148 -2.216 1.00 3.47 C ATOM 676 CD2 PHE A 151 98.176 5.868 -3.792 1.00 3.36 C ATOM 677 CE1 PHE A 151 99.024 3.992 -1.954 1.00 3.41 C ATOM 678 CE2 PHE A 151 99.524 5.715 -3.535 1.00 3.26 C ATOM 679 CZ PHE A 151 99.949 4.776 -2.615 1.00 3.10 C ATOM 0 H PHE A 151 96.059 4.872 -0.466 1.00 2.95 H new ATOM 0 HA PHE A 151 93.965 5.684 -2.320 1.00 2.98 H new ATOM 0 HB2 PHE A 151 95.465 4.528 -4.170 1.00 3.44 H new ATOM 0 HB3 PHE A 151 95.602 6.245 -3.849 1.00 3.44 H new ATOM 0 HD1 PHE A 151 96.957 3.531 -1.697 1.00 3.47 H new ATOM 0 HD2 PHE A 151 97.850 6.605 -4.512 1.00 3.36 H new ATOM 0 HE1 PHE A 151 99.354 3.258 -1.233 1.00 3.41 H new ATOM 0 HE2 PHE A 151 100.246 6.329 -4.053 1.00 3.26 H new ATOM 0 HZ PHE A 151 101.003 4.655 -2.413 1.00 3.10 H new ATOM 689 N THR A 152 94.072 2.988 -3.104 1.00 2.56 N ATOM 690 CA THR A 152 93.668 1.586 -3.064 1.00 2.30 C ATOM 691 C THR A 152 94.883 0.671 -2.954 1.00 2.04 C ATOM 692 O THR A 152 95.553 0.388 -3.947 1.00 2.50 O ATOM 693 CB THR A 152 92.859 1.231 -4.311 1.00 3.04 C ATOM 694 OG1 THR A 152 92.026 2.311 -4.694 1.00 3.69 O ATOM 695 CG2 THR A 152 91.980 0.013 -4.127 1.00 3.48 C ATOM 0 H THR A 152 94.018 3.416 -4.028 1.00 2.56 H new ATOM 0 HA THR A 152 93.045 1.439 -2.181 1.00 2.30 H new ATOM 0 HB THR A 152 93.598 1.012 -5.082 1.00 3.04 H new ATOM 0 HG1 THR A 152 91.518 2.064 -5.495 1.00 3.69 H new ATOM 0 HG21 THR A 152 91.433 -0.184 -5.049 1.00 3.48 H new ATOM 0 HG22 THR A 152 92.600 -0.849 -3.882 1.00 3.48 H new ATOM 0 HG23 THR A 152 91.273 0.194 -3.318 1.00 3.48 H new ATOM 703 N CYS A 153 95.164 0.221 -1.737 1.00 1.38 N ATOM 704 CA CYS A 153 96.303 -0.653 -1.487 1.00 1.29 C ATOM 705 C CYS A 153 95.862 -2.106 -1.345 1.00 1.85 C ATOM 706 O CYS A 153 94.670 -2.399 -1.248 1.00 2.08 O ATOM 707 CB CYS A 153 97.033 -0.212 -0.217 1.00 0.64 C ATOM 708 SG CYS A 153 96.035 -0.329 1.286 1.00 1.36 S ATOM 0 H CYS A 153 94.617 0.448 -0.906 1.00 1.38 H new ATOM 0 HA CYS A 153 96.977 -0.580 -2.341 1.00 1.29 H new ATOM 0 HB2 CYS A 153 97.928 -0.822 -0.095 1.00 0.64 H new ATOM 0 HB3 CYS A 153 97.365 0.819 -0.341 1.00 0.64 H new ATOM 0 HG CYS A 153 95.972 0.837 1.857 1.00 1.36 H new ATOM 714 N HIS A 154 96.834 -3.010 -1.322 1.00 2.20 N ATOM 715 CA HIS A 154 96.556 -4.434 -1.176 1.00 2.94 C ATOM 716 C HIS A 154 95.967 -4.720 0.201 1.00 3.04 C ATOM 717 O HIS A 154 96.349 -4.095 1.191 1.00 2.70 O ATOM 718 CB HIS A 154 97.836 -5.251 -1.370 1.00 3.32 C ATOM 719 CG HIS A 154 98.098 -5.652 -2.788 1.00 3.70 C ATOM 720 ND1 HIS A 154 99.298 -5.381 -3.394 1.00 3.54 N ATOM 721 CD2 HIS A 154 97.295 -6.305 -3.663 1.00 4.36 C ATOM 722 CE1 HIS A 154 99.205 -5.869 -4.617 1.00 4.13 C ATOM 723 NE2 HIS A 154 98.009 -6.442 -4.827 1.00 4.64 N ATOM 0 H HIS A 154 97.825 -2.781 -1.403 1.00 2.20 H new ATOM 0 HA HIS A 154 95.833 -4.722 -1.939 1.00 2.94 H new ATOM 0 HB2 HIS A 154 98.683 -4.670 -1.006 1.00 3.32 H new ATOM 0 HB3 HIS A 154 97.777 -6.149 -0.755 1.00 3.32 H new ATOM 0 HD2 HIS A 154 96.288 -6.651 -3.480 1.00 4.36 H new ATOM 0 HE1 HIS A 154 99.991 -5.814 -5.355 1.00 4.13 H new ATOM 0 HE2 HIS A 154 97.692 -6.892 -5.686 1.00 4.64 H new ATOM 731 N SER A 155 95.034 -5.663 0.262 1.00 3.67 N ATOM 732 CA SER A 155 94.392 -6.027 1.522 1.00 3.98 C ATOM 733 C SER A 155 95.420 -6.248 2.628 1.00 4.20 C ATOM 734 O SER A 155 95.407 -5.562 3.650 1.00 4.08 O ATOM 735 CB SER A 155 93.543 -7.287 1.340 1.00 4.76 C ATOM 736 OG SER A 155 94.029 -8.078 0.268 1.00 5.02 O ATOM 0 H SER A 155 94.704 -6.190 -0.546 1.00 3.67 H new ATOM 0 HA SER A 155 93.749 -5.199 1.818 1.00 3.98 H new ATOM 0 HB2 SER A 155 93.551 -7.871 2.260 1.00 4.76 H new ATOM 0 HB3 SER A 155 92.507 -7.007 1.149 1.00 4.76 H new ATOM 0 HG SER A 155 94.430 -8.899 0.623 1.00 5.02 H new ATOM 742 N GLU A 156 96.309 -7.214 2.419 1.00 4.69 N ATOM 743 CA GLU A 156 97.341 -7.535 3.400 1.00 5.06 C ATOM 744 C GLU A 156 98.330 -6.382 3.571 1.00 4.46 C ATOM 745 O GLU A 156 98.971 -6.257 4.614 1.00 4.76 O ATOM 746 CB GLU A 156 98.090 -8.802 2.985 1.00 5.69 C ATOM 747 CG GLU A 156 98.535 -9.657 4.159 1.00 6.28 C ATOM 748 CD GLU A 156 99.692 -10.572 3.807 1.00 6.92 C ATOM 749 OE1 GLU A 156 100.845 -10.093 3.792 1.00 7.29 O ATOM 750 OE2 GLU A 156 99.443 -11.769 3.548 1.00 7.31 O ATOM 0 H GLU A 156 96.336 -7.789 1.577 1.00 4.69 H new ATOM 0 HA GLU A 156 96.847 -7.703 4.357 1.00 5.06 H new ATOM 0 HB2 GLU A 156 97.448 -9.397 2.335 1.00 5.69 H new ATOM 0 HB3 GLU A 156 98.965 -8.521 2.398 1.00 5.69 H new ATOM 0 HG2 GLU A 156 98.827 -9.009 4.986 1.00 6.28 H new ATOM 0 HG3 GLU A 156 97.694 -10.257 4.506 1.00 6.28 H new ATOM 757 N CYS A 157 98.456 -5.545 2.545 1.00 3.72 N ATOM 758 CA CYS A 157 99.376 -4.413 2.597 1.00 3.15 C ATOM 759 C CYS A 157 98.926 -3.382 3.628 1.00 3.01 C ATOM 760 O CYS A 157 99.747 -2.660 4.194 1.00 3.02 O ATOM 761 CB CYS A 157 99.496 -3.756 1.221 1.00 2.51 C ATOM 762 SG CYS A 157 100.937 -4.317 0.253 1.00 2.62 S ATOM 0 H CYS A 157 97.936 -5.628 1.672 1.00 3.72 H new ATOM 0 HA CYS A 157 100.353 -4.793 2.896 1.00 3.15 H new ATOM 0 HB2 CYS A 157 98.588 -3.959 0.653 1.00 2.51 H new ATOM 0 HB3 CYS A 157 99.556 -2.675 1.350 1.00 2.51 H new ATOM 0 HG CYS A 157 100.592 -5.323 -0.495 1.00 2.62 H new ATOM 767 N ARG A 158 97.620 -3.318 3.871 1.00 3.04 N ATOM 768 CA ARG A 158 97.072 -2.370 4.837 1.00 3.06 C ATOM 769 C ARG A 158 97.743 -2.527 6.198 1.00 3.76 C ATOM 770 O ARG A 158 98.080 -1.540 6.854 1.00 3.88 O ATOM 771 CB ARG A 158 95.561 -2.565 4.975 1.00 3.18 C ATOM 772 CG ARG A 158 94.813 -1.283 5.308 1.00 3.57 C ATOM 773 CD ARG A 158 93.594 -1.558 6.173 1.00 4.14 C ATOM 774 NE ARG A 158 93.383 -0.510 7.171 1.00 4.64 N ATOM 775 CZ ARG A 158 92.225 -0.301 7.792 1.00 5.27 C ATOM 776 NH1 ARG A 158 91.172 -1.062 7.526 1.00 5.53 N ATOM 777 NH2 ARG A 158 92.119 0.675 8.685 1.00 5.95 N ATOM 0 H ARG A 158 96.924 -3.908 3.415 1.00 3.04 H new ATOM 0 HA ARG A 158 97.270 -1.363 4.470 1.00 3.06 H new ATOM 0 HB2 ARG A 158 95.169 -2.974 4.044 1.00 3.18 H new ATOM 0 HB3 ARG A 158 95.367 -3.302 5.754 1.00 3.18 H new ATOM 0 HG2 ARG A 158 95.481 -0.595 5.827 1.00 3.57 H new ATOM 0 HG3 ARG A 158 94.503 -0.792 4.386 1.00 3.57 H new ATOM 0 HD2 ARG A 158 92.711 -1.639 5.540 1.00 4.14 H new ATOM 0 HD3 ARG A 158 93.715 -2.518 6.675 1.00 4.14 H new ATOM 0 HE ARG A 158 94.169 0.096 7.405 1.00 4.64 H new ATOM 0 HH11 ARG A 158 91.246 -1.814 6.841 1.00 5.53 H new ATOM 0 HH12 ARG A 158 90.288 -0.895 8.006 1.00 5.53 H new ATOM 0 HH21 ARG A 158 92.925 1.264 8.895 1.00 5.95 H new ATOM 0 HH22 ARG A 158 91.232 0.836 9.162 1.00 5.95 H new ATOM 791 N SER A 159 97.939 -3.772 6.615 1.00 4.35 N ATOM 792 CA SER A 159 98.573 -4.060 7.897 1.00 5.07 C ATOM 793 C SER A 159 100.033 -3.613 7.901 1.00 5.04 C ATOM 794 O SER A 159 100.645 -3.477 8.960 1.00 5.56 O ATOM 795 CB SER A 159 98.484 -5.554 8.209 1.00 5.71 C ATOM 796 OG SER A 159 98.711 -5.802 9.585 1.00 6.02 O ATOM 0 H SER A 159 97.668 -4.600 6.084 1.00 4.35 H new ATOM 0 HA SER A 159 98.042 -3.502 8.668 1.00 5.07 H new ATOM 0 HB2 SER A 159 97.501 -5.930 7.926 1.00 5.71 H new ATOM 0 HB3 SER A 159 99.217 -6.098 7.613 1.00 5.71 H new ATOM 0 HG SER A 159 99.438 -5.228 9.905 1.00 6.02 H new ATOM 802 N LEU A 160 100.590 -3.390 6.712 1.00 4.50 N ATOM 803 CA LEU A 160 101.980 -2.962 6.589 1.00 4.49 C ATOM 804 C LEU A 160 102.084 -1.442 6.478 1.00 4.25 C ATOM 805 O LEU A 160 103.073 -0.917 5.967 1.00 4.39 O ATOM 806 CB LEU A 160 102.628 -3.618 5.368 1.00 4.13 C ATOM 807 CG LEU A 160 102.767 -5.141 5.451 1.00 4.38 C ATOM 808 CD1 LEU A 160 102.233 -5.798 4.187 1.00 4.84 C ATOM 809 CD2 LEU A 160 104.219 -5.534 5.682 1.00 4.59 C ATOM 0 H LEU A 160 100.101 -3.498 5.823 1.00 4.50 H new ATOM 0 HA LEU A 160 102.508 -3.275 7.490 1.00 4.49 H new ATOM 0 HB2 LEU A 160 102.039 -3.369 4.485 1.00 4.13 H new ATOM 0 HB3 LEU A 160 103.618 -3.185 5.224 1.00 4.13 H new ATOM 0 HG LEU A 160 102.176 -5.492 6.297 1.00 4.38 H new ATOM 0 HD11 LEU A 160 102.341 -6.880 4.266 1.00 4.84 H new ATOM 0 HD12 LEU A 160 101.180 -5.546 4.063 1.00 4.84 H new ATOM 0 HD13 LEU A 160 102.795 -5.439 3.325 1.00 4.84 H new ATOM 0 HD21 LEU A 160 104.298 -6.620 5.738 1.00 4.59 H new ATOM 0 HD22 LEU A 160 104.831 -5.168 4.857 1.00 4.59 H new ATOM 0 HD23 LEU A 160 104.570 -5.096 6.616 1.00 4.59 H new ATOM 821 N ILE A 161 101.063 -0.740 6.961 1.00 4.04 N ATOM 822 CA ILE A 161 101.051 0.717 6.915 1.00 4.02 C ATOM 823 C ILE A 161 100.666 1.304 8.270 1.00 4.66 C ATOM 824 O ILE A 161 99.488 1.364 8.619 1.00 4.65 O ATOM 825 CB ILE A 161 100.073 1.240 5.846 1.00 3.40 C ATOM 826 CG1 ILE A 161 100.277 0.494 4.526 1.00 2.89 C ATOM 827 CG2 ILE A 161 100.253 2.738 5.645 1.00 3.55 C ATOM 828 CD1 ILE A 161 99.195 0.765 3.505 1.00 2.37 C ATOM 0 H ILE A 161 100.235 -1.156 7.388 1.00 4.04 H new ATOM 0 HA ILE A 161 102.061 1.033 6.656 1.00 4.02 H new ATOM 0 HB ILE A 161 99.055 1.060 6.191 1.00 3.40 H new ATOM 0 HG12 ILE A 161 101.242 0.776 4.104 1.00 2.89 H new ATOM 0 HG13 ILE A 161 100.317 -0.577 4.726 1.00 2.89 H new ATOM 0 HG21 ILE A 161 99.554 3.090 4.886 1.00 3.55 H new ATOM 0 HG22 ILE A 161 100.061 3.257 6.584 1.00 3.55 H new ATOM 0 HG23 ILE A 161 101.273 2.942 5.320 1.00 3.55 H new ATOM 0 HD11 ILE A 161 99.405 0.203 2.595 1.00 2.37 H new ATOM 0 HD12 ILE A 161 98.230 0.457 3.907 1.00 2.37 H new ATOM 0 HD13 ILE A 161 99.169 1.830 3.276 1.00 2.37 H new ATOM 840 N GLN A 162 101.669 1.734 9.030 1.00 5.30 N ATOM 841 CA GLN A 162 101.436 2.311 10.349 1.00 6.01 C ATOM 842 C GLN A 162 101.579 3.831 10.311 1.00 6.16 C ATOM 843 O GLN A 162 102.156 4.432 11.218 1.00 6.76 O ATOM 844 CB GLN A 162 102.416 1.720 11.365 1.00 6.80 C ATOM 845 CG GLN A 162 102.403 0.201 11.410 1.00 6.97 C ATOM 846 CD GLN A 162 101.418 -0.345 12.422 1.00 7.56 C ATOM 847 OE1 GLN A 162 100.392 -0.922 12.059 1.00 8.05 O ATOM 848 NE2 GLN A 162 101.723 -0.165 13.702 1.00 7.77 N ATOM 0 H GLN A 162 102.650 1.694 8.755 1.00 5.30 H new ATOM 0 HA GLN A 162 100.417 2.068 10.651 1.00 6.01 H new ATOM 0 HB2 GLN A 162 103.424 2.059 11.125 1.00 6.80 H new ATOM 0 HB3 GLN A 162 102.177 2.107 12.356 1.00 6.80 H new ATOM 0 HG2 GLN A 162 102.154 -0.186 10.422 1.00 6.97 H new ATOM 0 HG3 GLN A 162 103.403 -0.160 11.651 1.00 6.97 H new ATOM 0 HE21 GLN A 162 102.584 0.319 13.958 1.00 7.77 H new ATOM 0 HE22 GLN A 162 101.097 -0.510 14.429 1.00 7.77 H new ATOM 857 N LEU A 163 101.048 4.445 9.259 1.00 5.80 N ATOM 858 CA LEU A 163 101.115 5.894 9.107 1.00 6.11 C ATOM 859 C LEU A 163 99.732 6.522 9.250 1.00 6.27 C ATOM 860 O LEU A 163 98.751 6.018 8.703 1.00 6.00 O ATOM 861 CB LEU A 163 101.722 6.257 7.748 1.00 5.81 C ATOM 862 CG LEU A 163 103.031 7.044 7.813 1.00 6.22 C ATOM 863 CD1 LEU A 163 102.818 8.377 8.515 1.00 6.32 C ATOM 864 CD2 LEU A 163 104.105 6.233 8.521 1.00 6.57 C ATOM 0 H LEU A 163 100.567 3.963 8.500 1.00 5.80 H new ATOM 0 HA LEU A 163 101.753 6.290 9.897 1.00 6.11 H new ATOM 0 HB2 LEU A 163 101.896 5.338 7.188 1.00 5.81 H new ATOM 0 HB3 LEU A 163 100.993 6.840 7.186 1.00 5.81 H new ATOM 0 HG LEU A 163 103.365 7.242 6.794 1.00 6.22 H new ATOM 0 HD11 LEU A 163 103.760 8.923 8.552 1.00 6.32 H new ATOM 0 HD12 LEU A 163 102.080 8.963 7.967 1.00 6.32 H new ATOM 0 HD13 LEU A 163 102.461 8.201 9.530 1.00 6.32 H new ATOM 0 HD21 LEU A 163 105.030 6.808 8.558 1.00 6.57 H new ATOM 0 HD22 LEU A 163 103.779 6.004 9.536 1.00 6.57 H new ATOM 0 HD23 LEU A 163 104.277 5.304 7.977 1.00 6.57 H new ATOM 876 N ASP A 164 99.661 7.625 9.989 1.00 6.82 N ATOM 877 CA ASP A 164 98.398 8.321 10.204 1.00 7.11 C ATOM 878 C ASP A 164 97.945 9.032 8.934 1.00 6.85 C ATOM 879 O ASP A 164 98.711 9.168 7.979 1.00 6.80 O ATOM 880 CB ASP A 164 98.535 9.329 11.347 1.00 7.92 C ATOM 881 CG ASP A 164 97.204 9.646 12.001 1.00 8.46 C ATOM 882 OD1 ASP A 164 96.576 8.716 12.551 1.00 8.71 O ATOM 883 OD2 ASP A 164 96.789 10.823 11.962 1.00 8.87 O ATOM 0 H ASP A 164 100.463 8.056 10.449 1.00 6.82 H new ATOM 0 HA ASP A 164 97.645 7.580 10.471 1.00 7.11 H new ATOM 0 HB2 ASP A 164 99.220 8.933 12.097 1.00 7.92 H new ATOM 0 HB3 ASP A 164 98.977 10.249 10.965 1.00 7.92 H new ATOM 888 N CYS A 165 96.695 9.483 8.928 1.00 6.77 N ATOM 889 CA CYS A 165 96.141 10.178 7.773 1.00 6.61 C ATOM 890 C CYS A 165 96.948 11.431 7.452 1.00 7.27 C ATOM 891 O CYS A 165 96.888 12.424 8.177 1.00 7.79 O ATOM 892 CB CYS A 165 94.679 10.551 8.026 1.00 6.46 C ATOM 893 SG CYS A 165 93.504 9.187 7.747 1.00 5.92 S ATOM 0 H CYS A 165 96.047 9.380 9.709 1.00 6.77 H new ATOM 0 HA CYS A 165 96.194 9.504 6.918 1.00 6.61 H new ATOM 0 HB2 CYS A 165 94.577 10.900 9.054 1.00 6.46 H new ATOM 0 HB3 CYS A 165 94.411 11.385 7.378 1.00 6.46 H new ATOM 0 HG CYS A 165 93.893 8.137 8.407 1.00 5.92 H new ATOM 898 N ARG A 166 97.704 11.374 6.362 1.00 7.27 N ATOM 899 CA ARG A 166 98.527 12.504 5.944 1.00 7.93 C ATOM 900 C ARG A 166 97.801 13.348 4.900 1.00 8.10 C ATOM 901 O ARG A 166 97.718 14.566 5.035 1.00 0.00 O ATOM 902 CB ARG A 166 99.860 12.009 5.377 1.00 7.96 C ATOM 903 CG ARG A 166 100.744 11.330 6.411 1.00 7.80 C ATOM 904 CD ARG A 166 102.071 10.897 5.809 1.00 8.18 C ATOM 905 NE ARG A 166 101.890 9.973 4.691 1.00 8.38 N ATOM 906 CZ ARG A 166 102.832 9.710 3.787 1.00 8.69 C ATOM 907 NH1 ARG A 166 104.019 10.295 3.866 1.00 8.85 N ATOM 908 NH2 ARG A 166 102.584 8.857 2.803 1.00 9.07 N ATOM 0 H ARG A 166 97.765 10.559 5.752 1.00 7.27 H new ATOM 0 HA ARG A 166 98.720 13.125 6.819 1.00 7.93 H new ATOM 0 HB2 ARG A 166 99.663 11.310 4.564 1.00 7.96 H new ATOM 0 HB3 ARG A 166 100.399 12.853 4.948 1.00 7.96 H new ATOM 0 HG2 ARG A 166 100.925 12.013 7.241 1.00 7.80 H new ATOM 0 HG3 ARG A 166 100.227 10.461 6.819 1.00 7.80 H new ATOM 0 HD2 ARG A 166 102.618 11.776 5.468 1.00 8.18 H new ATOM 0 HD3 ARG A 166 102.680 10.421 6.578 1.00 8.18 H new ATOM 0 HE ARG A 166 100.990 9.502 4.598 1.00 8.38 H new ATOM 0 HH11 ARG A 166 104.215 10.951 4.622 1.00 8.85 H new ATOM 0 HH12 ARG A 166 104.736 10.089 3.171 1.00 8.85 H new ATOM 0 HH21 ARG A 166 101.673 8.403 2.739 1.00 9.07 H new ATOM 0 HH22 ARG A 166 103.304 8.655 2.110 1.00 9.07 H new