USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 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 118 HIS : no HD1:sc= -1.37 K(o=-0.87,f=-2.8) USER MOD Set 1.2: A 146 CYS SG : rot 171:sc= -0.549 USER MOD Set 1.3: A 149 CYS SG : rot -6:sc= 0.602 USER MOD Set 1.4: A 165 CYS SG : rot 25:sc= 0.439 USER MOD Set 2.1: A 132 CYS SG : rot 150:sc= 0.487 USER MOD Set 2.2: A 135 CYS SG : rot 88:sc= -1.52! USER MOD Set 2.3: A 154 HIS : no HD1:sc= -10.1! C(o=-14!,f=-20!) USER MOD Set 2.4: A 157 CYS SG : rot 89:sc= -2.66 USER MOD Single : A 142 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 148 ASN : amide:sc= -0.899 K(o=-0.9,f=-3.2!) USER MOD Single : A 150 LYS NZ :NH3+ -117:sc= -0.616 (180deg=-1.84!) USER MOD Single : A 152 THR OG1 : rot 180:sc= -1.12 USER MOD Single : A 153 CYS SG : rot 67:sc= 0.0312 USER MOD Single : A 155 SER OG : rot 180:sc= 0 USER MOD Single : A 159 SER OG : rot 180:sc= 0 USER MOD Single : A 162 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 154 N HIS A 118 92.424 6.408 9.551 1.00 5.19 N ATOM 155 CA HIS A 118 92.255 5.816 8.229 1.00 4.46 C ATOM 156 C HIS A 118 90.871 5.194 8.084 1.00 4.06 C ATOM 157 O HIS A 118 90.374 4.540 9.002 1.00 4.20 O ATOM 158 CB HIS A 118 93.330 4.755 7.983 1.00 4.14 C ATOM 159 CG HIS A 118 94.624 5.315 7.485 1.00 4.36 C ATOM 160 ND1 HIS A 118 94.745 6.634 7.123 1.00 4.82 N ATOM 161 CD2 HIS A 118 95.818 4.697 7.309 1.00 4.24 C ATOM 162 CE1 HIS A 118 95.999 6.792 6.738 1.00 4.97 C ATOM 163 NE2 HIS A 118 96.687 5.645 6.832 1.00 4.60 N ATOM 0 HA HIS A 118 92.357 6.608 7.488 1.00 4.46 H new ATOM 0 HB2 HIS A 118 93.512 4.213 8.911 1.00 4.14 H new ATOM 0 HB3 HIS A 118 92.955 4.031 7.259 1.00 4.14 H new ATOM 0 HD2 HIS A 118 96.042 3.659 7.506 1.00 4.24 H new ATOM 0 HE1 HIS A 118 96.417 7.726 6.392 1.00 4.97 H new ATOM 0 HE2 HIS A 118 97.669 5.504 6.594 1.00 4.60 H new ATOM 171 N ARG A 119 90.253 5.400 6.926 1.00 3.68 N ATOM 172 CA ARG A 119 88.926 4.856 6.661 1.00 3.29 C ATOM 173 C ARG A 119 89.014 3.634 5.752 1.00 2.55 C ATOM 174 O ARG A 119 88.414 2.596 6.031 1.00 2.42 O ATOM 175 CB ARG A 119 88.029 5.920 6.025 1.00 3.40 C ATOM 176 CG ARG A 119 88.552 6.446 4.698 1.00 3.29 C ATOM 177 CD ARG A 119 87.692 7.583 4.169 1.00 3.67 C ATOM 178 NE ARG A 119 86.390 7.113 3.700 1.00 3.86 N ATOM 179 CZ ARG A 119 85.316 6.987 4.480 1.00 4.35 C ATOM 180 NH1 ARG A 119 85.380 7.295 5.769 1.00 4.64 N ATOM 181 NH2 ARG A 119 84.173 6.552 3.965 1.00 4.88 N ATOM 0 H ARG A 119 90.649 5.939 6.156 1.00 3.68 H new ATOM 0 HA ARG A 119 88.489 4.550 7.612 1.00 3.29 H new ATOM 0 HB2 ARG A 119 87.034 5.501 5.873 1.00 3.40 H new ATOM 0 HB3 ARG A 119 87.921 6.754 6.719 1.00 3.40 H new ATOM 0 HG2 ARG A 119 89.578 6.792 4.822 1.00 3.29 H new ATOM 0 HG3 ARG A 119 88.575 5.636 3.969 1.00 3.29 H new ATOM 0 HD2 ARG A 119 87.548 8.324 4.955 1.00 3.67 H new ATOM 0 HD3 ARG A 119 88.213 8.082 3.352 1.00 3.67 H new ATOM 0 HE ARG A 119 86.297 6.866 2.715 1.00 3.86 H new ATOM 0 HH11 ARG A 119 86.256 7.631 6.170 1.00 4.64 H new ATOM 0 HH12 ARG A 119 84.554 7.196 6.359 1.00 4.64 H new ATOM 0 HH21 ARG A 119 84.117 6.315 2.975 1.00 4.88 H new ATOM 0 HH22 ARG A 119 83.350 6.455 4.560 1.00 4.88 H new ATOM 195 N PHE A 120 89.771 3.766 4.666 1.00 2.20 N ATOM 196 CA PHE A 120 89.947 2.672 3.715 1.00 1.52 C ATOM 197 C PHE A 120 88.602 2.140 3.229 1.00 1.27 C ATOM 198 O PHE A 120 87.940 1.371 3.926 1.00 1.46 O ATOM 199 CB PHE A 120 90.748 1.536 4.353 1.00 1.60 C ATOM 200 CG PHE A 120 92.216 1.827 4.481 1.00 1.77 C ATOM 201 CD1 PHE A 120 93.033 1.844 3.362 1.00 1.32 C ATOM 202 CD2 PHE A 120 92.778 2.083 5.722 1.00 2.46 C ATOM 203 CE1 PHE A 120 94.384 2.112 3.479 1.00 1.56 C ATOM 204 CE2 PHE A 120 94.128 2.351 5.843 1.00 2.70 C ATOM 205 CZ PHE A 120 94.932 2.364 4.720 1.00 2.25 C ATOM 0 H PHE A 120 90.273 4.620 4.423 1.00 2.20 H new ATOM 0 HA PHE A 120 90.494 3.063 2.857 1.00 1.52 H new ATOM 0 HB2 PHE A 120 90.341 1.328 5.342 1.00 1.60 H new ATOM 0 HB3 PHE A 120 90.617 0.632 3.758 1.00 1.60 H new ATOM 0 HD1 PHE A 120 92.610 1.646 2.388 1.00 1.32 H new ATOM 0 HD2 PHE A 120 92.154 2.073 6.604 1.00 2.46 H new ATOM 0 HE1 PHE A 120 95.010 2.124 2.599 1.00 1.56 H new ATOM 0 HE2 PHE A 120 94.554 2.550 6.815 1.00 2.70 H new ATOM 0 HZ PHE A 120 95.988 2.571 4.813 1.00 2.25 H new ATOM 215 N VAL A 121 88.209 2.543 2.026 1.00 1.28 N ATOM 216 CA VAL A 121 86.946 2.092 1.452 1.00 1.47 C ATOM 217 C VAL A 121 87.168 0.896 0.533 1.00 1.73 C ATOM 218 O VAL A 121 87.736 1.027 -0.551 1.00 2.05 O ATOM 219 CB VAL A 121 86.243 3.215 0.663 1.00 2.05 C ATOM 220 CG1 VAL A 121 85.631 4.232 1.613 1.00 2.26 C ATOM 221 CG2 VAL A 121 87.213 3.889 -0.296 1.00 2.59 C ATOM 0 H VAL A 121 88.743 3.177 1.432 1.00 1.28 H new ATOM 0 HA VAL A 121 86.305 1.800 2.284 1.00 1.47 H new ATOM 0 HB VAL A 121 85.441 2.769 0.075 1.00 2.05 H new ATOM 0 HG11 VAL A 121 85.139 5.017 1.038 1.00 2.26 H new ATOM 0 HG12 VAL A 121 84.899 3.738 2.253 1.00 2.26 H new ATOM 0 HG13 VAL A 121 86.415 4.671 2.230 1.00 2.26 H new ATOM 0 HG21 VAL A 121 86.696 4.678 -0.842 1.00 2.59 H new ATOM 0 HG22 VAL A 121 88.041 4.320 0.267 1.00 2.59 H new ATOM 0 HG23 VAL A 121 87.598 3.152 -1.001 1.00 2.59 H new ATOM 231 N GLU A 122 86.722 -0.274 0.978 1.00 1.96 N ATOM 232 CA GLU A 122 86.875 -1.497 0.198 1.00 2.61 C ATOM 233 C GLU A 122 86.128 -1.394 -1.128 1.00 3.15 C ATOM 234 O GLU A 122 84.941 -1.071 -1.159 1.00 3.31 O ATOM 235 CB GLU A 122 86.368 -2.700 0.991 1.00 3.09 C ATOM 236 CG GLU A 122 84.936 -2.547 1.480 1.00 3.41 C ATOM 237 CD GLU A 122 84.857 -2.183 2.949 1.00 3.75 C ATOM 238 OE1 GLU A 122 85.776 -2.562 3.704 1.00 4.17 O ATOM 239 OE2 GLU A 122 83.875 -1.519 3.343 1.00 4.00 O ATOM 0 H GLU A 122 86.252 -0.401 1.874 1.00 1.96 H new ATOM 0 HA GLU A 122 87.936 -1.633 -0.013 1.00 2.61 H new ATOM 0 HB2 GLU A 122 86.437 -3.591 0.367 1.00 3.09 H new ATOM 0 HB3 GLU A 122 87.021 -2.860 1.849 1.00 3.09 H new ATOM 0 HG2 GLU A 122 84.435 -1.778 0.892 1.00 3.41 H new ATOM 0 HG3 GLU A 122 84.397 -3.479 1.311 1.00 3.41 H new ATOM 246 N LEU A 123 86.831 -1.671 -2.219 1.00 3.56 N ATOM 247 CA LEU A 123 86.234 -1.611 -3.547 1.00 4.25 C ATOM 248 C LEU A 123 85.484 -2.900 -3.865 1.00 4.92 C ATOM 249 O LEU A 123 86.022 -3.997 -3.711 1.00 5.12 O ATOM 250 CB LEU A 123 87.312 -1.358 -4.603 1.00 4.48 C ATOM 251 CG LEU A 123 87.521 0.112 -4.973 1.00 4.92 C ATOM 252 CD1 LEU A 123 87.928 0.916 -3.748 1.00 5.51 C ATOM 253 CD2 LEU A 123 88.566 0.241 -6.071 1.00 5.24 C ATOM 0 H LEU A 123 87.815 -1.939 -2.210 1.00 3.56 H new ATOM 0 HA LEU A 123 85.522 -0.786 -3.561 1.00 4.25 H new ATOM 0 HB2 LEU A 123 88.257 -1.764 -4.241 1.00 4.48 H new ATOM 0 HB3 LEU A 123 87.052 -1.911 -5.506 1.00 4.48 H new ATOM 0 HG LEU A 123 86.579 0.512 -5.348 1.00 4.92 H new ATOM 0 HD11 LEU A 123 88.073 1.959 -4.029 1.00 5.51 H new ATOM 0 HD12 LEU A 123 87.145 0.849 -2.992 1.00 5.51 H new ATOM 0 HD13 LEU A 123 88.858 0.517 -3.343 1.00 5.51 H new ATOM 0 HD21 LEU A 123 88.702 1.293 -6.322 1.00 5.24 H new ATOM 0 HD22 LEU A 123 89.512 -0.175 -5.724 1.00 5.24 H new ATOM 0 HD23 LEU A 123 88.234 -0.303 -6.955 1.00 5.24 H new ATOM 332 N PRO A 129 89.473 -5.544 -12.164 1.00 8.71 N ATOM 333 CA PRO A 129 90.816 -5.599 -11.580 1.00 8.20 C ATOM 334 C PRO A 129 91.108 -4.420 -10.658 1.00 7.43 C ATOM 335 O PRO A 129 90.414 -3.404 -10.689 1.00 7.36 O ATOM 336 CB PRO A 129 91.733 -5.545 -12.803 1.00 8.64 C ATOM 337 CG PRO A 129 90.948 -4.798 -13.827 1.00 9.37 C ATOM 338 CD PRO A 129 89.504 -5.149 -13.587 1.00 9.42 C ATOM 0 HA PRO A 129 90.947 -6.485 -10.959 1.00 8.20 H new ATOM 0 HB2 PRO A 129 92.670 -5.038 -12.574 1.00 8.64 H new ATOM 0 HB3 PRO A 129 91.989 -6.546 -13.151 1.00 8.64 H new ATOM 0 HG2 PRO A 129 91.108 -3.724 -13.733 1.00 9.37 H new ATOM 0 HG3 PRO A 129 91.255 -5.079 -14.834 1.00 9.37 H new ATOM 0 HD2 PRO A 129 88.848 -4.301 -13.782 1.00 9.42 H new ATOM 0 HD3 PRO A 129 89.176 -5.961 -14.236 1.00 9.42 H new ATOM 346 N GLY A 130 92.154 -4.560 -9.852 1.00 6.90 N ATOM 347 CA GLY A 130 92.551 -3.508 -8.945 1.00 6.16 C ATOM 348 C GLY A 130 94.055 -3.398 -8.896 1.00 5.90 C ATOM 349 O GLY A 130 94.752 -4.408 -8.947 1.00 6.04 O ATOM 0 H GLY A 130 92.738 -5.395 -9.814 1.00 6.90 H new ATOM 0 HA2 GLY A 130 92.121 -2.560 -9.267 1.00 6.16 H new ATOM 0 HA3 GLY A 130 92.162 -3.713 -7.948 1.00 6.16 H new ATOM 353 N TRP A 131 94.569 -2.182 -8.830 1.00 5.60 N ATOM 354 CA TRP A 131 96.008 -1.982 -8.812 1.00 5.39 C ATOM 355 C TRP A 131 96.477 -1.388 -7.489 1.00 4.56 C ATOM 356 O TRP A 131 96.102 -0.274 -7.122 1.00 4.36 O ATOM 357 CB TRP A 131 96.414 -1.093 -9.983 1.00 5.91 C ATOM 358 CG TRP A 131 96.301 -1.785 -11.307 1.00 6.68 C ATOM 359 CD1 TRP A 131 95.224 -2.482 -11.776 1.00 7.16 C ATOM 360 CD2 TRP A 131 97.299 -1.852 -12.333 1.00 7.11 C ATOM 361 NE1 TRP A 131 95.490 -2.979 -13.028 1.00 7.84 N ATOM 362 CE2 TRP A 131 96.757 -2.604 -13.393 1.00 7.82 C ATOM 363 CE3 TRP A 131 98.596 -1.347 -12.457 1.00 7.01 C ATOM 364 CZ2 TRP A 131 97.469 -2.864 -14.560 1.00 8.39 C ATOM 365 CZ3 TRP A 131 99.302 -1.605 -13.618 1.00 7.59 C ATOM 366 CH2 TRP A 131 98.738 -2.358 -14.656 1.00 8.26 C ATOM 0 H TRP A 131 94.017 -1.325 -8.788 1.00 5.60 H new ATOM 0 HA TRP A 131 96.492 -2.953 -8.914 1.00 5.39 H new ATOM 0 HB2 TRP A 131 95.787 -0.201 -9.990 1.00 5.91 H new ATOM 0 HB3 TRP A 131 97.442 -0.759 -9.840 1.00 5.91 H new ATOM 0 HD1 TRP A 131 94.297 -2.622 -11.240 1.00 7.16 H new ATOM 0 HE1 TRP A 131 94.850 -3.536 -13.594 1.00 7.84 H new ATOM 0 HE3 TRP A 131 99.039 -0.766 -11.661 1.00 7.01 H new ATOM 0 HZ2 TRP A 131 97.036 -3.444 -15.362 1.00 8.39 H new ATOM 0 HZ3 TRP A 131 100.305 -1.219 -13.726 1.00 7.59 H new ATOM 0 HH2 TRP A 131 99.315 -2.543 -15.550 1.00 8.26 H new ATOM 377 N CYS A 132 97.302 -2.152 -6.778 1.00 4.17 N ATOM 378 CA CYS A 132 97.836 -1.729 -5.491 1.00 3.38 C ATOM 379 C CYS A 132 98.633 -0.436 -5.625 1.00 3.29 C ATOM 380 O CYS A 132 99.849 -0.459 -5.820 1.00 3.32 O ATOM 381 CB CYS A 132 98.721 -2.833 -4.911 1.00 3.20 C ATOM 382 SG CYS A 132 99.339 -2.495 -3.234 1.00 2.31 S ATOM 0 H CYS A 132 97.616 -3.075 -7.077 1.00 4.17 H new ATOM 0 HA CYS A 132 97.000 -1.542 -4.817 1.00 3.38 H new ATOM 0 HB2 CYS A 132 98.156 -3.765 -4.896 1.00 3.20 H new ATOM 0 HB3 CYS A 132 99.572 -2.987 -5.575 1.00 3.20 H new ATOM 0 HG CYS A 132 99.497 -3.616 -2.596 1.00 2.31 H new ATOM 387 N ASP A 133 97.936 0.694 -5.515 1.00 3.33 N ATOM 388 CA ASP A 133 98.569 2.008 -5.623 1.00 3.56 C ATOM 389 C ASP A 133 99.852 2.072 -4.798 1.00 3.14 C ATOM 390 O ASP A 133 100.794 2.781 -5.149 1.00 3.53 O ATOM 391 CB ASP A 133 97.601 3.099 -5.165 1.00 3.65 C ATOM 392 CG ASP A 133 96.467 3.319 -6.148 1.00 4.03 C ATOM 393 OD1 ASP A 133 96.723 3.265 -7.370 1.00 4.63 O ATOM 394 OD2 ASP A 133 95.324 3.545 -5.697 1.00 3.89 O ATOM 0 H ASP A 133 96.930 0.726 -5.351 1.00 3.33 H new ATOM 0 HA ASP A 133 98.827 2.172 -6.669 1.00 3.56 H new ATOM 0 HB2 ASP A 133 97.188 2.829 -4.193 1.00 3.65 H new ATOM 0 HB3 ASP A 133 98.148 4.032 -5.031 1.00 3.65 H new ATOM 399 N LEU A 134 99.877 1.321 -3.705 1.00 2.45 N ATOM 400 CA LEU A 134 101.040 1.280 -2.828 1.00 2.10 C ATOM 401 C LEU A 134 102.244 0.689 -3.560 1.00 2.27 C ATOM 402 O LEU A 134 103.301 1.312 -3.641 1.00 2.50 O ATOM 403 CB LEU A 134 100.705 0.464 -1.570 1.00 1.47 C ATOM 404 CG LEU A 134 101.880 -0.246 -0.886 1.00 1.30 C ATOM 405 CD1 LEU A 134 102.459 0.621 0.221 1.00 1.61 C ATOM 406 CD2 LEU A 134 101.432 -1.589 -0.335 1.00 1.35 C ATOM 0 H LEU A 134 99.102 0.730 -3.404 1.00 2.45 H new ATOM 0 HA LEU A 134 101.300 2.295 -2.529 1.00 2.10 H new ATOM 0 HB2 LEU A 134 100.239 1.131 -0.844 1.00 1.47 H new ATOM 0 HB3 LEU A 134 99.961 -0.286 -1.837 1.00 1.47 H new ATOM 0 HG LEU A 134 102.661 -0.417 -1.627 1.00 1.30 H new ATOM 0 HD11 LEU A 134 103.291 0.100 0.694 1.00 1.61 H new ATOM 0 HD12 LEU A 134 102.813 1.562 -0.201 1.00 1.61 H new ATOM 0 HD13 LEU A 134 101.688 0.824 0.965 1.00 1.61 H new ATOM 0 HD21 LEU A 134 102.275 -2.083 0.148 1.00 1.35 H new ATOM 0 HD22 LEU A 134 100.635 -1.436 0.393 1.00 1.35 H new ATOM 0 HD23 LEU A 134 101.064 -2.212 -1.150 1.00 1.35 H new ATOM 418 N CYS A 135 102.070 -0.516 -4.089 1.00 2.35 N ATOM 419 CA CYS A 135 103.138 -1.199 -4.814 1.00 2.66 C ATOM 420 C CYS A 135 103.023 -0.946 -6.312 1.00 3.37 C ATOM 421 O CYS A 135 103.880 -0.294 -6.910 1.00 3.63 O ATOM 422 CB CYS A 135 103.097 -2.707 -4.541 1.00 2.75 C ATOM 423 SG CYS A 135 102.610 -3.155 -2.842 1.00 2.27 S ATOM 0 H CYS A 135 101.198 -1.042 -4.030 1.00 2.35 H new ATOM 0 HA CYS A 135 104.089 -0.800 -4.462 1.00 2.66 H new ATOM 0 HB2 CYS A 135 102.401 -3.171 -5.239 1.00 2.75 H new ATOM 0 HB3 CYS A 135 104.082 -3.127 -4.746 1.00 2.75 H new ATOM 0 HG CYS A 135 101.316 -3.253 -2.773 1.00 2.27 H new ATOM 428 N GLY A 136 101.960 -1.468 -6.915 1.00 3.77 N ATOM 429 CA GLY A 136 101.752 -1.290 -8.340 1.00 4.51 C ATOM 430 C GLY A 136 101.260 -2.555 -9.021 1.00 5.01 C ATOM 431 O GLY A 136 100.818 -2.514 -10.169 1.00 5.65 O ATOM 0 H GLY A 136 101.238 -2.012 -6.442 1.00 3.77 H new ATOM 0 HA2 GLY A 136 101.029 -0.490 -8.501 1.00 4.51 H new ATOM 0 HA3 GLY A 136 102.686 -0.972 -8.803 1.00 4.51 H new ATOM 435 N ARG A 137 101.340 -3.681 -8.319 1.00 4.84 N ATOM 436 CA ARG A 137 100.902 -4.959 -8.869 1.00 5.43 C ATOM 437 C ARG A 137 99.379 -5.045 -8.901 1.00 5.63 C ATOM 438 O ARG A 137 98.685 -4.108 -8.507 1.00 5.30 O ATOM 439 CB ARG A 137 101.474 -6.117 -8.048 1.00 5.35 C ATOM 440 CG ARG A 137 102.993 -6.184 -8.064 1.00 5.18 C ATOM 441 CD ARG A 137 103.541 -6.104 -9.481 1.00 5.55 C ATOM 442 NE ARG A 137 103.680 -4.722 -9.933 1.00 5.46 N ATOM 443 CZ ARG A 137 103.583 -4.341 -11.206 1.00 5.99 C ATOM 444 NH1 ARG A 137 103.358 -5.233 -12.162 1.00 6.61 N ATOM 445 NH2 ARG A 137 103.716 -3.061 -11.525 1.00 6.15 N ATOM 0 H ARG A 137 101.704 -3.734 -7.368 1.00 4.84 H new ATOM 0 HA ARG A 137 101.273 -5.031 -9.891 1.00 5.43 H new ATOM 0 HB2 ARG A 137 101.134 -6.023 -7.017 1.00 5.35 H new ATOM 0 HB3 ARG A 137 101.073 -7.055 -8.431 1.00 5.35 H new ATOM 0 HG2 ARG A 137 103.400 -5.367 -7.469 1.00 5.18 H new ATOM 0 HG3 ARG A 137 103.322 -7.113 -7.598 1.00 5.18 H new ATOM 0 HD2 ARG A 137 104.511 -6.599 -9.524 1.00 5.55 H new ATOM 0 HD3 ARG A 137 102.878 -6.643 -10.158 1.00 5.55 H new ATOM 0 HE ARG A 137 103.862 -4.005 -9.231 1.00 5.46 H new ATOM 0 HH11 ARG A 137 103.258 -6.220 -11.925 1.00 6.61 H new ATOM 0 HH12 ARG A 137 103.285 -4.932 -13.134 1.00 6.61 H new ATOM 0 HH21 ARG A 137 103.892 -2.369 -10.796 1.00 6.15 H new ATOM 0 HH22 ARG A 137 103.642 -2.768 -12.499 1.00 6.15 H new ATOM 459 N GLU A 138 98.867 -6.178 -9.372 1.00 6.20 N ATOM 460 CA GLU A 138 97.426 -6.386 -9.457 1.00 6.47 C ATOM 461 C GLU A 138 96.878 -6.933 -8.143 1.00 6.14 C ATOM 462 O GLU A 138 97.409 -7.897 -7.588 1.00 6.19 O ATOM 463 CB GLU A 138 97.092 -7.344 -10.604 1.00 7.34 C ATOM 464 CG GLU A 138 95.980 -6.840 -11.509 1.00 8.03 C ATOM 465 CD GLU A 138 94.923 -7.895 -11.781 1.00 8.64 C ATOM 466 OE1 GLU A 138 94.134 -8.195 -10.862 1.00 9.02 O ATOM 467 OE2 GLU A 138 94.885 -8.419 -12.914 1.00 8.93 O ATOM 0 H GLU A 138 99.428 -6.965 -9.700 1.00 6.20 H new ATOM 0 HA GLU A 138 96.956 -5.422 -9.653 1.00 6.47 H new ATOM 0 HB2 GLU A 138 97.989 -7.510 -11.201 1.00 7.34 H new ATOM 0 HB3 GLU A 138 96.802 -8.309 -10.188 1.00 7.34 H new ATOM 0 HG2 GLU A 138 95.510 -5.970 -11.050 1.00 8.03 H new ATOM 0 HG3 GLU A 138 96.409 -6.509 -12.455 1.00 8.03 H new ATOM 474 N VAL A 139 95.815 -6.308 -7.650 1.00 5.87 N ATOM 475 CA VAL A 139 95.192 -6.723 -6.402 1.00 5.60 C ATOM 476 C VAL A 139 94.024 -7.673 -6.659 1.00 6.26 C ATOM 477 O VAL A 139 93.185 -7.419 -7.524 1.00 6.56 O ATOM 478 CB VAL A 139 94.699 -5.506 -5.594 1.00 4.89 C ATOM 479 CG1 VAL A 139 95.836 -4.516 -5.372 1.00 4.29 C ATOM 480 CG2 VAL A 139 93.525 -4.832 -6.289 1.00 5.14 C ATOM 0 H VAL A 139 95.366 -5.509 -8.099 1.00 5.87 H new ATOM 0 HA VAL A 139 95.952 -7.247 -5.821 1.00 5.60 H new ATOM 0 HB VAL A 139 94.356 -5.859 -4.621 1.00 4.89 H new ATOM 0 HG11 VAL A 139 95.470 -3.663 -4.800 1.00 4.29 H new ATOM 0 HG12 VAL A 139 96.641 -5.003 -4.822 1.00 4.29 H new ATOM 0 HG13 VAL A 139 96.212 -4.172 -6.335 1.00 4.29 H new ATOM 0 HG21 VAL A 139 93.195 -3.977 -5.699 1.00 5.14 H new ATOM 0 HG22 VAL A 139 93.833 -4.494 -7.278 1.00 5.14 H new ATOM 0 HG23 VAL A 139 92.704 -5.542 -6.388 1.00 5.14 H new ATOM 490 N LEU A 140 93.977 -8.763 -5.902 1.00 6.55 N ATOM 491 CA LEU A 140 92.913 -9.750 -6.048 1.00 7.22 C ATOM 492 C LEU A 140 91.864 -9.588 -4.952 1.00 6.99 C ATOM 493 O LEU A 140 90.670 -9.489 -5.232 1.00 7.24 O ATOM 494 CB LEU A 140 93.492 -11.166 -6.014 1.00 7.76 C ATOM 495 CG LEU A 140 93.800 -11.774 -7.382 1.00 8.26 C ATOM 496 CD1 LEU A 140 95.193 -11.371 -7.845 1.00 8.62 C ATOM 497 CD2 LEU A 140 93.671 -13.289 -7.332 1.00 8.78 C ATOM 0 H LEU A 140 94.663 -8.986 -5.181 1.00 6.55 H new ATOM 0 HA LEU A 140 92.431 -9.587 -7.012 1.00 7.22 H new ATOM 0 HB2 LEU A 140 94.409 -11.153 -5.425 1.00 7.76 H new ATOM 0 HB3 LEU A 140 92.789 -11.817 -5.494 1.00 7.76 H new ATOM 0 HG LEU A 140 93.076 -11.390 -8.100 1.00 8.26 H new ATOM 0 HD11 LEU A 140 95.394 -11.813 -8.821 1.00 8.62 H new ATOM 0 HD12 LEU A 140 95.252 -10.285 -7.920 1.00 8.62 H new ATOM 0 HD13 LEU A 140 95.932 -11.726 -7.126 1.00 8.62 H new ATOM 0 HD21 LEU A 140 93.894 -13.706 -8.314 1.00 8.78 H new ATOM 0 HD22 LEU A 140 94.372 -13.690 -6.600 1.00 8.78 H new ATOM 0 HD23 LEU A 140 92.654 -13.558 -7.046 1.00 8.78 H new ATOM 509 N ARG A 141 92.320 -9.565 -3.704 1.00 6.56 N ATOM 510 CA ARG A 141 91.420 -9.417 -2.566 1.00 6.36 C ATOM 511 C ARG A 141 90.778 -8.034 -2.553 1.00 5.74 C ATOM 512 O ARG A 141 91.105 -7.179 -3.376 1.00 5.48 O ATOM 513 CB ARG A 141 92.179 -9.651 -1.258 1.00 6.20 C ATOM 514 CG ARG A 141 92.309 -11.119 -0.886 1.00 6.87 C ATOM 515 CD ARG A 141 90.978 -11.703 -0.446 1.00 7.11 C ATOM 516 NE ARG A 141 91.026 -13.160 -0.342 1.00 7.57 N ATOM 517 CZ ARG A 141 91.579 -13.812 0.678 1.00 8.00 C ATOM 518 NH1 ARG A 141 92.131 -13.142 1.683 1.00 8.08 N ATOM 519 NH2 ARG A 141 91.580 -15.137 0.693 1.00 8.60 N ATOM 0 H ARG A 141 93.306 -9.647 -3.455 1.00 6.56 H new ATOM 0 HA ARG A 141 90.630 -10.162 -2.661 1.00 6.36 H new ATOM 0 HB2 ARG A 141 93.175 -9.216 -1.343 1.00 6.20 H new ATOM 0 HB3 ARG A 141 91.669 -9.124 -0.452 1.00 6.20 H new ATOM 0 HG2 ARG A 141 92.688 -11.679 -1.740 1.00 6.87 H new ATOM 0 HG3 ARG A 141 93.038 -11.229 -0.083 1.00 6.87 H new ATOM 0 HD2 ARG A 141 90.698 -11.280 0.519 1.00 7.11 H new ATOM 0 HD3 ARG A 141 90.203 -11.416 -1.157 1.00 7.11 H new ATOM 0 HE ARG A 141 90.612 -13.709 -1.095 1.00 7.57 H new ATOM 0 HH11 ARG A 141 92.133 -12.122 1.676 1.00 8.08 H new ATOM 0 HH12 ARG A 141 92.553 -13.647 2.462 1.00 8.08 H new ATOM 0 HH21 ARG A 141 91.157 -15.656 -0.077 1.00 8.60 H new ATOM 0 HH22 ARG A 141 92.004 -15.638 1.474 1.00 8.60 H new ATOM 533 N GLN A 142 89.863 -7.822 -1.613 1.00 5.55 N ATOM 534 CA GLN A 142 89.175 -6.542 -1.491 1.00 4.97 C ATOM 535 C GLN A 142 90.153 -5.435 -1.115 1.00 4.20 C ATOM 536 O GLN A 142 90.437 -5.216 0.062 1.00 3.88 O ATOM 537 CB GLN A 142 88.063 -6.635 -0.443 1.00 4.98 C ATOM 538 CG GLN A 142 86.804 -7.318 -0.953 1.00 5.49 C ATOM 539 CD GLN A 142 85.537 -6.670 -0.429 1.00 6.00 C ATOM 540 OE1 GLN A 142 84.901 -5.873 -1.119 1.00 6.30 O ATOM 541 NE2 GLN A 142 85.164 -7.009 0.800 1.00 6.42 N ATOM 0 H GLN A 142 89.581 -8.520 -0.925 1.00 5.55 H new ATOM 0 HA GLN A 142 88.734 -6.300 -2.458 1.00 4.97 H new ATOM 0 HB2 GLN A 142 88.436 -7.180 0.424 1.00 4.98 H new ATOM 0 HB3 GLN A 142 87.810 -5.631 -0.103 1.00 4.98 H new ATOM 0 HG2 GLN A 142 86.797 -7.292 -2.043 1.00 5.49 H new ATOM 0 HG3 GLN A 142 86.820 -8.367 -0.659 1.00 5.49 H new ATOM 0 HE21 GLN A 142 85.721 -7.674 1.337 1.00 6.42 H new ATOM 0 HE22 GLN A 142 84.321 -6.605 1.207 1.00 6.42 H new ATOM 550 N ALA A 143 90.665 -4.740 -2.125 1.00 4.01 N ATOM 551 CA ALA A 143 91.614 -3.657 -1.905 1.00 3.31 C ATOM 552 C ALA A 143 91.016 -2.570 -1.018 1.00 2.66 C ATOM 553 O ALA A 143 89.834 -2.241 -1.132 1.00 2.78 O ATOM 554 CB ALA A 143 92.060 -3.069 -3.234 1.00 3.47 C ATOM 0 H ALA A 143 90.438 -4.908 -3.105 1.00 4.01 H new ATOM 0 HA ALA A 143 92.483 -4.069 -1.391 1.00 3.31 H new ATOM 0 HB1 ALA A 143 92.769 -2.261 -3.055 1.00 3.47 H new ATOM 0 HB2 ALA A 143 92.538 -3.844 -3.833 1.00 3.47 H new ATOM 0 HB3 ALA A 143 91.194 -2.680 -3.769 1.00 3.47 H new ATOM 560 N LEU A 144 91.842 -2.014 -0.139 1.00 2.03 N ATOM 561 CA LEU A 144 91.403 -0.960 0.769 1.00 1.43 C ATOM 562 C LEU A 144 91.888 0.403 0.283 1.00 1.04 C ATOM 563 O LEU A 144 93.087 0.683 0.294 1.00 0.81 O ATOM 564 CB LEU A 144 91.926 -1.230 2.182 1.00 1.45 C ATOM 565 CG LEU A 144 91.085 -2.205 3.007 1.00 2.18 C ATOM 566 CD1 LEU A 144 91.798 -2.559 4.304 1.00 2.76 C ATOM 567 CD2 LEU A 144 89.712 -1.616 3.294 1.00 2.25 C ATOM 0 H LEU A 144 92.822 -2.276 -0.036 1.00 2.03 H new ATOM 0 HA LEU A 144 90.313 -0.953 0.789 1.00 1.43 H new ATOM 0 HB2 LEU A 144 92.941 -1.621 2.109 1.00 1.45 H new ATOM 0 HB3 LEU A 144 91.987 -0.283 2.718 1.00 1.45 H new ATOM 0 HG LEU A 144 90.951 -3.119 2.428 1.00 2.18 H new ATOM 0 HD11 LEU A 144 91.185 -3.254 4.878 1.00 2.76 H new ATOM 0 HD12 LEU A 144 92.757 -3.024 4.077 1.00 2.76 H new ATOM 0 HD13 LEU A 144 91.963 -1.653 4.887 1.00 2.76 H new ATOM 0 HD21 LEU A 144 89.128 -2.324 3.882 1.00 2.25 H new ATOM 0 HD22 LEU A 144 89.824 -0.687 3.852 1.00 2.25 H new ATOM 0 HD23 LEU A 144 89.199 -1.415 2.354 1.00 2.25 H new ATOM 579 N ARG A 145 90.952 1.241 -0.155 1.00 1.33 N ATOM 580 CA ARG A 145 91.296 2.567 -0.661 1.00 1.75 C ATOM 581 C ARG A 145 90.968 3.659 0.349 1.00 1.84 C ATOM 582 O ARG A 145 89.820 4.088 0.463 1.00 2.07 O ATOM 583 CB ARG A 145 90.559 2.840 -1.972 1.00 2.50 C ATOM 584 CG ARG A 145 91.228 3.895 -2.838 1.00 3.14 C ATOM 585 CD ARG A 145 90.536 5.244 -2.710 1.00 3.82 C ATOM 586 NE ARG A 145 89.609 5.491 -3.813 1.00 4.39 N ATOM 587 CZ ARG A 145 89.987 5.897 -5.022 1.00 4.96 C ATOM 588 NH1 ARG A 145 91.271 6.103 -5.291 1.00 5.14 N ATOM 589 NH2 ARG A 145 89.080 6.099 -5.969 1.00 5.67 N ATOM 0 H ARG A 145 89.955 1.027 -0.170 1.00 1.33 H new ATOM 0 HA ARG A 145 92.372 2.581 -0.836 1.00 1.75 H new ATOM 0 HB2 ARG A 145 90.485 1.911 -2.538 1.00 2.50 H new ATOM 0 HB3 ARG A 145 89.541 3.158 -1.747 1.00 2.50 H new ATOM 0 HG2 ARG A 145 92.275 3.993 -2.550 1.00 3.14 H new ATOM 0 HG3 ARG A 145 91.213 3.575 -3.880 1.00 3.14 H new ATOM 0 HD2 ARG A 145 89.994 5.285 -1.765 1.00 3.82 H new ATOM 0 HD3 ARG A 145 91.286 6.035 -2.682 1.00 3.82 H new ATOM 0 HE ARG A 145 88.614 5.343 -3.646 1.00 4.39 H new ATOM 0 HH11 ARG A 145 91.974 5.950 -4.568 1.00 5.14 H new ATOM 0 HH12 ARG A 145 91.554 6.414 -6.220 1.00 5.14 H new ATOM 0 HH21 ARG A 145 88.092 5.943 -5.770 1.00 5.67 H new ATOM 0 HH22 ARG A 145 89.371 6.410 -6.896 1.00 5.67 H new ATOM 603 N CYS A 146 91.985 4.116 1.069 1.00 1.92 N ATOM 604 CA CYS A 146 91.797 5.172 2.054 1.00 2.46 C ATOM 605 C CYS A 146 91.799 6.534 1.365 1.00 3.20 C ATOM 606 O CYS A 146 92.805 7.242 1.366 1.00 3.63 O ATOM 607 CB CYS A 146 92.895 5.108 3.121 1.00 2.60 C ATOM 608 SG CYS A 146 92.978 6.567 4.213 1.00 3.57 S ATOM 0 H CYS A 146 92.943 3.774 0.990 1.00 1.92 H new ATOM 0 HA CYS A 146 90.834 5.029 2.545 1.00 2.46 H new ATOM 0 HB2 CYS A 146 92.737 4.220 3.734 1.00 2.60 H new ATOM 0 HB3 CYS A 146 93.858 4.986 2.626 1.00 2.60 H new ATOM 0 HG CYS A 146 93.805 6.333 5.188 1.00 3.57 H new ATOM 613 N ALA A 147 90.662 6.888 0.773 1.00 3.42 N ATOM 614 CA ALA A 147 90.520 8.156 0.067 1.00 4.19 C ATOM 615 C ALA A 147 90.811 9.356 0.970 1.00 4.75 C ATOM 616 O ALA A 147 90.898 10.489 0.494 1.00 5.41 O ATOM 617 CB ALA A 147 89.124 8.272 -0.524 1.00 4.35 C ATOM 0 H ALA A 147 89.821 6.310 0.769 1.00 3.42 H new ATOM 0 HA ALA A 147 91.258 8.166 -0.735 1.00 4.19 H new ATOM 0 HB1 ALA A 147 89.029 9.223 -1.049 1.00 4.35 H new ATOM 0 HB2 ALA A 147 88.956 7.453 -1.223 1.00 4.35 H new ATOM 0 HB3 ALA A 147 88.385 8.224 0.276 1.00 4.35 H new ATOM 623 N ASN A 148 90.964 9.114 2.269 1.00 4.58 N ATOM 624 CA ASN A 148 91.244 10.188 3.213 1.00 5.23 C ATOM 625 C ASN A 148 92.641 10.768 2.994 1.00 5.62 C ATOM 626 O ASN A 148 92.916 11.899 3.395 1.00 6.29 O ATOM 627 CB ASN A 148 91.106 9.686 4.651 1.00 5.11 C ATOM 628 CG ASN A 148 89.710 9.897 5.205 1.00 5.34 C ATOM 629 OD1 ASN A 148 88.872 10.546 4.577 1.00 5.63 O ATOM 630 ND2 ASN A 148 89.453 9.350 6.388 1.00 5.41 N ATOM 0 H ASN A 148 90.899 8.187 2.689 1.00 4.58 H new ATOM 0 HA ASN A 148 90.515 10.980 3.041 1.00 5.23 H new ATOM 0 HB2 ASN A 148 91.352 8.625 4.688 1.00 5.11 H new ATOM 0 HB3 ASN A 148 91.827 10.203 5.284 1.00 5.11 H new ATOM 0 HD21 ASN A 148 88.531 9.460 6.811 1.00 5.41 H new ATOM 0 HD22 ASN A 148 90.177 8.820 6.873 1.00 5.41 H new ATOM 637 N CYS A 149 93.522 9.998 2.357 1.00 5.21 N ATOM 638 CA CYS A 149 94.881 10.466 2.098 1.00 5.54 C ATOM 639 C CYS A 149 95.677 9.444 1.292 1.00 5.02 C ATOM 640 O CYS A 149 96.324 9.787 0.303 1.00 5.26 O ATOM 641 CB CYS A 149 95.601 10.763 3.415 1.00 5.86 C ATOM 642 SG CYS A 149 95.346 9.501 4.704 1.00 5.35 S ATOM 0 H CYS A 149 93.322 9.058 2.015 1.00 5.21 H new ATOM 0 HA CYS A 149 94.810 11.382 1.511 1.00 5.54 H new ATOM 0 HB2 CYS A 149 96.669 10.856 3.219 1.00 5.86 H new ATOM 0 HB3 CYS A 149 95.261 11.727 3.793 1.00 5.86 H new ATOM 0 HG CYS A 149 94.476 8.628 4.291 1.00 5.35 H new ATOM 647 N LYS A 150 95.631 8.189 1.724 1.00 4.33 N ATOM 648 CA LYS A 150 96.358 7.123 1.045 1.00 3.79 C ATOM 649 C LYS A 150 95.662 6.727 -0.264 1.00 3.60 C ATOM 650 O LYS A 150 95.148 7.583 -0.982 1.00 4.14 O ATOM 651 CB LYS A 150 96.506 5.914 1.975 1.00 3.18 C ATOM 652 CG LYS A 150 96.910 6.284 3.395 1.00 3.63 C ATOM 653 CD LYS A 150 98.242 5.660 3.781 1.00 3.46 C ATOM 654 CE LYS A 150 99.354 6.086 2.836 1.00 3.65 C ATOM 655 NZ LYS A 150 99.683 5.021 1.849 1.00 3.87 N ATOM 0 H LYS A 150 95.099 7.885 2.540 1.00 4.33 H new ATOM 0 HA LYS A 150 97.352 7.490 0.790 1.00 3.79 H new ATOM 0 HB2 LYS A 150 95.561 5.371 2.005 1.00 3.18 H new ATOM 0 HB3 LYS A 150 97.251 5.235 1.559 1.00 3.18 H new ATOM 0 HG2 LYS A 150 96.977 7.368 3.484 1.00 3.63 H new ATOM 0 HG3 LYS A 150 96.138 5.954 4.091 1.00 3.63 H new ATOM 0 HD2 LYS A 150 98.499 5.950 4.800 1.00 3.46 H new ATOM 0 HD3 LYS A 150 98.152 4.574 3.772 1.00 3.46 H new ATOM 0 HE2 LYS A 150 99.054 6.991 2.307 1.00 3.65 H new ATOM 0 HE3 LYS A 150 100.245 6.334 3.413 1.00 3.65 H new ATOM 0 HZ1 LYS A 150 100.665 4.708 1.990 1.00 3.87 H new ATOM 0 HZ2 LYS A 150 99.040 4.214 1.981 1.00 3.87 H new ATOM 0 HZ3 LYS A 150 99.575 5.396 0.885 1.00 3.87 H new ATOM 669 N PHE A 151 95.659 5.431 -0.575 1.00 2.95 N ATOM 670 CA PHE A 151 95.038 4.937 -1.804 1.00 2.98 C ATOM 671 C PHE A 151 94.584 3.486 -1.638 1.00 2.28 C ATOM 672 O PHE A 151 94.523 2.972 -0.520 1.00 1.66 O ATOM 673 CB PHE A 151 96.026 5.055 -2.971 1.00 3.44 C ATOM 674 CG PHE A 151 97.463 4.862 -2.577 1.00 3.26 C ATOM 675 CD1 PHE A 151 97.822 3.873 -1.674 1.00 3.36 C ATOM 676 CD2 PHE A 151 98.455 5.669 -3.109 1.00 3.47 C ATOM 677 CE1 PHE A 151 99.144 3.694 -1.310 1.00 3.26 C ATOM 678 CE2 PHE A 151 99.778 5.495 -2.749 1.00 3.41 C ATOM 679 CZ PHE A 151 100.122 4.506 -1.848 1.00 3.10 C ATOM 0 H PHE A 151 96.079 4.705 0.006 1.00 2.95 H new ATOM 0 HA PHE A 151 94.159 5.545 -2.018 1.00 2.98 H new ATOM 0 HB2 PHE A 151 95.766 4.317 -3.730 1.00 3.44 H new ATOM 0 HB3 PHE A 151 95.915 6.037 -3.430 1.00 3.44 H new ATOM 0 HD1 PHE A 151 97.060 3.235 -1.250 1.00 3.36 H new ATOM 0 HD2 PHE A 151 98.191 6.444 -3.814 1.00 3.47 H new ATOM 0 HE1 PHE A 151 99.411 2.920 -0.606 1.00 3.26 H new ATOM 0 HE2 PHE A 151 100.542 6.131 -3.171 1.00 3.41 H new ATOM 0 HZ PHE A 151 101.155 4.368 -1.565 1.00 3.10 H new ATOM 689 N THR A 152 94.259 2.828 -2.752 1.00 2.56 N ATOM 690 CA THR A 152 93.808 1.438 -2.715 1.00 2.30 C ATOM 691 C THR A 152 94.991 0.477 -2.680 1.00 2.04 C ATOM 692 O THR A 152 95.604 0.186 -3.707 1.00 2.50 O ATOM 693 CB THR A 152 92.923 1.132 -3.924 1.00 3.04 C ATOM 694 OG1 THR A 152 92.598 -0.246 -3.970 1.00 3.69 O ATOM 695 CG2 THR A 152 93.565 1.497 -5.243 1.00 3.48 C ATOM 0 H THR A 152 94.300 3.234 -3.687 1.00 2.56 H new ATOM 0 HA THR A 152 93.227 1.300 -1.803 1.00 2.30 H new ATOM 0 HB THR A 152 92.031 1.744 -3.792 1.00 3.04 H new ATOM 0 HG1 THR A 152 92.030 -0.422 -4.749 1.00 3.69 H new ATOM 0 HG21 THR A 152 92.884 1.254 -6.059 1.00 3.48 H new ATOM 0 HG22 THR A 152 93.783 2.565 -5.258 1.00 3.48 H new ATOM 0 HG23 THR A 152 94.491 0.936 -5.364 1.00 3.48 H new ATOM 703 N CYS A 153 95.311 -0.008 -1.486 1.00 1.38 N ATOM 704 CA CYS A 153 96.423 -0.931 -1.305 1.00 1.29 C ATOM 705 C CYS A 153 95.932 -2.370 -1.177 1.00 1.85 C ATOM 706 O CYS A 153 94.735 -2.619 -1.034 1.00 2.08 O ATOM 707 CB CYS A 153 97.224 -0.545 -0.060 1.00 0.64 C ATOM 708 SG CYS A 153 96.324 -0.752 1.496 1.00 1.36 S ATOM 0 H CYS A 153 94.814 0.224 -0.626 1.00 1.38 H new ATOM 0 HA CYS A 153 97.062 -0.866 -2.185 1.00 1.29 H new ATOM 0 HB2 CYS A 153 98.132 -1.148 -0.025 1.00 0.64 H new ATOM 0 HB3 CYS A 153 97.536 0.496 -0.151 1.00 0.64 H new ATOM 0 HG CYS A 153 96.111 -2.017 1.709 1.00 1.36 H new ATOM 714 N HIS A 154 96.868 -3.314 -1.215 1.00 2.20 N ATOM 715 CA HIS A 154 96.537 -4.727 -1.089 1.00 2.94 C ATOM 716 C HIS A 154 95.960 -5.012 0.293 1.00 3.04 C ATOM 717 O HIS A 154 96.219 -4.275 1.246 1.00 2.70 O ATOM 718 CB HIS A 154 97.780 -5.594 -1.312 1.00 3.32 C ATOM 719 CG HIS A 154 98.089 -5.870 -2.750 1.00 3.70 C ATOM 720 ND1 HIS A 154 99.298 -5.518 -3.300 1.00 3.54 N ATOM 721 CD2 HIS A 154 97.330 -6.474 -3.696 1.00 4.36 C ATOM 722 CE1 HIS A 154 99.251 -5.915 -4.558 1.00 4.13 C ATOM 723 NE2 HIS A 154 98.078 -6.500 -4.847 1.00 4.64 N ATOM 0 H HIS A 154 97.863 -3.124 -1.332 1.00 2.20 H new ATOM 0 HA HIS A 154 95.794 -4.971 -1.848 1.00 2.94 H new ATOM 0 HB2 HIS A 154 98.639 -5.101 -0.856 1.00 3.32 H new ATOM 0 HB3 HIS A 154 97.645 -6.543 -0.793 1.00 3.32 H new ATOM 0 HD2 HIS A 154 96.330 -6.860 -3.569 1.00 4.36 H new ATOM 0 HE1 HIS A 154 100.056 -5.785 -5.266 1.00 4.13 H new ATOM 0 HE2 HIS A 154 97.797 -6.889 -5.747 1.00 4.64 H new ATOM 731 N SER A 155 95.180 -6.080 0.401 1.00 3.67 N ATOM 732 CA SER A 155 94.569 -6.454 1.673 1.00 3.98 C ATOM 733 C SER A 155 95.619 -6.567 2.776 1.00 4.20 C ATOM 734 O SER A 155 95.594 -5.815 3.751 1.00 4.08 O ATOM 735 CB SER A 155 93.819 -7.779 1.531 1.00 4.76 C ATOM 736 OG SER A 155 92.688 -7.819 2.383 1.00 5.02 O ATOM 0 H SER A 155 94.955 -6.703 -0.375 1.00 3.67 H new ATOM 0 HA SER A 155 93.864 -5.670 1.950 1.00 3.98 H new ATOM 0 HB2 SER A 155 93.503 -7.913 0.496 1.00 4.76 H new ATOM 0 HB3 SER A 155 94.487 -8.606 1.770 1.00 4.76 H new ATOM 0 HG SER A 155 92.225 -8.676 2.272 1.00 5.02 H new ATOM 742 N GLU A 156 96.535 -7.514 2.617 1.00 4.69 N ATOM 743 CA GLU A 156 97.591 -7.737 3.602 1.00 5.06 C ATOM 744 C GLU A 156 98.567 -6.562 3.668 1.00 4.46 C ATOM 745 O GLU A 156 99.382 -6.481 4.586 1.00 4.76 O ATOM 746 CB GLU A 156 98.351 -9.022 3.276 1.00 5.69 C ATOM 747 CG GLU A 156 99.008 -9.009 1.905 1.00 6.28 C ATOM 748 CD GLU A 156 99.608 -10.350 1.532 1.00 6.92 C ATOM 749 OE1 GLU A 156 98.870 -11.358 1.549 1.00 7.31 O ATOM 750 OE2 GLU A 156 100.819 -10.394 1.226 1.00 7.29 O ATOM 0 H GLU A 156 96.570 -8.142 1.814 1.00 4.69 H new ATOM 0 HA GLU A 156 97.114 -7.830 4.578 1.00 5.06 H new ATOM 0 HB2 GLU A 156 99.116 -9.184 4.035 1.00 5.69 H new ATOM 0 HB3 GLU A 156 97.663 -9.865 3.332 1.00 5.69 H new ATOM 0 HG2 GLU A 156 98.270 -8.725 1.155 1.00 6.28 H new ATOM 0 HG3 GLU A 156 99.789 -8.249 1.888 1.00 6.28 H new ATOM 757 N CYS A 157 98.491 -5.656 2.696 1.00 3.72 N ATOM 758 CA CYS A 157 99.384 -4.502 2.666 1.00 3.15 C ATOM 759 C CYS A 157 98.896 -3.399 3.601 1.00 3.01 C ATOM 760 O CYS A 157 99.691 -2.605 4.103 1.00 3.02 O ATOM 761 CB CYS A 157 99.510 -3.956 1.244 1.00 2.51 C ATOM 762 SG CYS A 157 100.906 -4.654 0.300 1.00 2.62 S ATOM 0 H CYS A 157 97.825 -5.698 1.924 1.00 3.72 H new ATOM 0 HA CYS A 157 100.363 -4.836 3.009 1.00 3.15 H new ATOM 0 HB2 CYS A 157 98.584 -4.158 0.705 1.00 2.51 H new ATOM 0 HB3 CYS A 157 99.622 -2.873 1.291 1.00 2.51 H new ATOM 0 HG CYS A 157 100.518 -5.731 -0.315 1.00 2.62 H new ATOM 767 N ARG A 158 97.587 -3.347 3.829 1.00 3.04 N ATOM 768 CA ARG A 158 97.009 -2.332 4.701 1.00 3.06 C ATOM 769 C ARG A 158 97.616 -2.403 6.100 1.00 3.76 C ATOM 770 O ARG A 158 97.776 -1.383 6.771 1.00 3.88 O ATOM 771 CB ARG A 158 95.488 -2.490 4.778 1.00 3.18 C ATOM 772 CG ARG A 158 95.037 -3.768 5.470 1.00 3.57 C ATOM 773 CD ARG A 158 94.391 -3.478 6.816 1.00 4.14 C ATOM 774 NE ARG A 158 94.166 -4.697 7.588 1.00 4.64 N ATOM 775 CZ ARG A 158 93.237 -5.601 7.293 1.00 5.27 C ATOM 776 NH1 ARG A 158 92.440 -5.426 6.247 1.00 5.53 N ATOM 777 NH2 ARG A 158 93.103 -6.685 8.046 1.00 5.95 N ATOM 0 H ARG A 158 96.910 -3.993 3.424 1.00 3.04 H new ATOM 0 HA ARG A 158 97.239 -1.355 4.276 1.00 3.06 H new ATOM 0 HB2 ARG A 158 95.070 -1.634 5.308 1.00 3.18 H new ATOM 0 HB3 ARG A 158 95.079 -2.471 3.768 1.00 3.18 H new ATOM 0 HG2 ARG A 158 94.329 -4.297 4.832 1.00 3.57 H new ATOM 0 HG3 ARG A 158 95.893 -4.428 5.611 1.00 3.57 H new ATOM 0 HD2 ARG A 158 95.027 -2.800 7.385 1.00 4.14 H new ATOM 0 HD3 ARG A 158 93.441 -2.967 6.660 1.00 4.14 H new ATOM 0 HE ARG A 158 94.757 -4.865 8.402 1.00 4.64 H new ATOM 0 HH11 ARG A 158 92.538 -4.595 5.664 1.00 5.53 H new ATOM 0 HH12 ARG A 158 91.729 -6.123 6.025 1.00 5.53 H new ATOM 0 HH21 ARG A 158 93.713 -6.825 8.852 1.00 5.95 H new ATOM 0 HH22 ARG A 158 92.390 -7.378 7.819 1.00 5.95 H new ATOM 791 N SER A 159 97.958 -3.613 6.531 1.00 4.35 N ATOM 792 CA SER A 159 98.551 -3.816 7.848 1.00 5.07 C ATOM 793 C SER A 159 99.960 -3.237 7.906 1.00 5.04 C ATOM 794 O SER A 159 100.431 -2.825 8.966 1.00 5.56 O ATOM 795 CB SER A 159 98.584 -5.306 8.191 1.00 5.71 C ATOM 796 OG SER A 159 97.383 -5.947 7.795 1.00 6.02 O ATOM 0 H SER A 159 97.835 -4.467 5.988 1.00 4.35 H new ATOM 0 HA SER A 159 97.934 -3.295 8.581 1.00 5.07 H new ATOM 0 HB2 SER A 159 99.432 -5.778 7.695 1.00 5.71 H new ATOM 0 HB3 SER A 159 98.731 -5.432 9.264 1.00 5.71 H new ATOM 0 HG SER A 159 97.429 -6.899 8.024 1.00 6.02 H new ATOM 802 N LEU A 160 100.631 -3.211 6.758 1.00 4.50 N ATOM 803 CA LEU A 160 101.988 -2.683 6.677 1.00 4.49 C ATOM 804 C LEU A 160 101.989 -1.155 6.646 1.00 4.25 C ATOM 805 O LEU A 160 103.030 -0.526 6.827 1.00 4.39 O ATOM 806 CB LEU A 160 102.695 -3.230 5.435 1.00 4.13 C ATOM 807 CG LEU A 160 103.540 -4.484 5.671 1.00 4.38 C ATOM 808 CD1 LEU A 160 104.727 -4.164 6.566 1.00 4.84 C ATOM 809 CD2 LEU A 160 102.693 -5.590 6.279 1.00 4.59 C ATOM 0 H LEU A 160 100.257 -3.549 5.872 1.00 4.50 H new ATOM 0 HA LEU A 160 102.525 -3.005 7.569 1.00 4.49 H new ATOM 0 HB2 LEU A 160 101.944 -3.453 4.677 1.00 4.13 H new ATOM 0 HB3 LEU A 160 103.337 -2.449 5.027 1.00 4.13 H new ATOM 0 HG LEU A 160 103.919 -4.832 4.710 1.00 4.38 H new ATOM 0 HD11 LEU A 160 105.317 -5.067 6.724 1.00 4.84 H new ATOM 0 HD12 LEU A 160 105.347 -3.404 6.091 1.00 4.84 H new ATOM 0 HD13 LEU A 160 104.369 -3.792 7.526 1.00 4.84 H new ATOM 0 HD21 LEU A 160 103.310 -6.474 6.440 1.00 4.59 H new ATOM 0 HD22 LEU A 160 102.285 -5.254 7.232 1.00 4.59 H new ATOM 0 HD23 LEU A 160 101.876 -5.837 5.601 1.00 4.59 H new ATOM 821 N ILE A 161 100.820 -0.562 6.415 1.00 4.04 N ATOM 822 CA ILE A 161 100.703 0.891 6.363 1.00 4.02 C ATOM 823 C ILE A 161 101.043 1.518 7.712 1.00 4.66 C ATOM 824 O ILE A 161 100.230 1.506 8.635 1.00 4.65 O ATOM 825 CB ILE A 161 99.284 1.326 5.944 1.00 3.40 C ATOM 826 CG1 ILE A 161 98.874 0.629 4.646 1.00 2.89 C ATOM 827 CG2 ILE A 161 99.217 2.838 5.782 1.00 3.55 C ATOM 828 CD1 ILE A 161 99.760 0.976 3.469 1.00 2.37 C ATOM 0 H ILE A 161 99.945 -1.063 6.262 1.00 4.04 H new ATOM 0 HA ILE A 161 101.415 1.241 5.615 1.00 4.02 H new ATOM 0 HB ILE A 161 98.586 1.033 6.728 1.00 3.40 H new ATOM 0 HG12 ILE A 161 98.894 -0.450 4.800 1.00 2.89 H new ATOM 0 HG13 ILE A 161 97.845 0.898 4.408 1.00 2.89 H new ATOM 0 HG21 ILE A 161 98.209 3.128 5.486 1.00 3.55 H new ATOM 0 HG22 ILE A 161 99.469 3.317 6.728 1.00 3.55 H new ATOM 0 HG23 ILE A 161 99.925 3.154 5.016 1.00 3.55 H new ATOM 0 HD11 ILE A 161 99.411 0.446 2.582 1.00 2.37 H new ATOM 0 HD12 ILE A 161 99.721 2.050 3.289 1.00 2.37 H new ATOM 0 HD13 ILE A 161 100.787 0.682 3.687 1.00 2.37 H new ATOM 840 N GLN A 162 102.250 2.065 7.816 1.00 5.30 N ATOM 841 CA GLN A 162 102.699 2.697 9.050 1.00 6.01 C ATOM 842 C GLN A 162 102.636 4.218 8.937 1.00 6.16 C ATOM 843 O GLN A 162 103.435 4.928 9.549 1.00 6.76 O ATOM 844 CB GLN A 162 104.126 2.259 9.383 1.00 6.80 C ATOM 845 CG GLN A 162 104.233 0.805 9.810 1.00 6.97 C ATOM 846 CD GLN A 162 105.563 0.485 10.462 1.00 7.56 C ATOM 847 OE1 GLN A 162 105.978 1.147 11.413 1.00 8.05 O ATOM 848 NE2 GLN A 162 106.242 -0.536 9.952 1.00 7.77 N ATOM 0 H GLN A 162 102.934 2.083 7.060 1.00 5.30 H new ATOM 0 HA GLN A 162 102.033 2.381 9.853 1.00 6.01 H new ATOM 0 HB2 GLN A 162 104.759 2.420 8.511 1.00 6.80 H new ATOM 0 HB3 GLN A 162 104.515 2.892 10.180 1.00 6.80 H new ATOM 0 HG2 GLN A 162 103.427 0.574 10.506 1.00 6.97 H new ATOM 0 HG3 GLN A 162 104.096 0.164 8.939 1.00 6.97 H new ATOM 0 HE21 GLN A 162 105.861 -1.058 9.163 1.00 7.77 H new ATOM 0 HE22 GLN A 162 107.144 -0.798 10.349 1.00 7.77 H new ATOM 857 N LEU A 163 101.685 4.710 8.151 1.00 5.80 N ATOM 858 CA LEU A 163 101.521 6.146 7.956 1.00 6.11 C ATOM 859 C LEU A 163 100.165 6.614 8.479 1.00 6.27 C ATOM 860 O LEU A 163 99.120 6.145 8.027 1.00 6.00 O ATOM 861 CB LEU A 163 101.663 6.502 6.475 1.00 5.81 C ATOM 862 CG LEU A 163 102.516 7.739 6.185 1.00 6.22 C ATOM 863 CD1 LEU A 163 101.928 8.964 6.869 1.00 6.32 C ATOM 864 CD2 LEU A 163 103.952 7.513 6.636 1.00 6.57 C ATOM 0 H LEU A 163 101.016 4.136 7.638 1.00 5.80 H new ATOM 0 HA LEU A 163 102.303 6.656 8.519 1.00 6.11 H new ATOM 0 HB2 LEU A 163 102.097 5.650 5.952 1.00 5.81 H new ATOM 0 HB3 LEU A 163 100.668 6.659 6.058 1.00 5.81 H new ATOM 0 HG LEU A 163 102.517 7.913 5.109 1.00 6.22 H new ATOM 0 HD11 LEU A 163 102.547 9.834 6.652 1.00 6.32 H new ATOM 0 HD12 LEU A 163 100.917 9.137 6.500 1.00 6.32 H new ATOM 0 HD13 LEU A 163 101.898 8.800 7.946 1.00 6.32 H new ATOM 0 HD21 LEU A 163 104.545 8.402 6.422 1.00 6.57 H new ATOM 0 HD22 LEU A 163 103.970 7.314 7.708 1.00 6.57 H new ATOM 0 HD23 LEU A 163 104.371 6.661 6.102 1.00 6.57 H new ATOM 876 N ASP A 164 100.191 7.540 9.432 1.00 6.82 N ATOM 877 CA ASP A 164 98.965 8.071 10.015 1.00 7.11 C ATOM 878 C ASP A 164 98.210 8.929 9.006 1.00 6.85 C ATOM 879 O ASP A 164 98.796 9.454 8.060 1.00 6.80 O ATOM 880 CB ASP A 164 99.282 8.894 11.264 1.00 7.92 C ATOM 881 CG ASP A 164 99.460 8.027 12.496 1.00 8.46 C ATOM 882 OD1 ASP A 164 100.365 7.168 12.493 1.00 8.87 O ATOM 883 OD2 ASP A 164 98.692 8.208 13.465 1.00 8.71 O ATOM 0 H ASP A 164 101.048 7.938 9.817 1.00 6.82 H new ATOM 0 HA ASP A 164 98.333 7.229 10.295 1.00 7.11 H new ATOM 0 HB2 ASP A 164 100.191 9.471 11.095 1.00 7.92 H new ATOM 0 HB3 ASP A 164 98.478 9.609 11.439 1.00 7.92 H new ATOM 888 N CYS A 165 96.905 9.067 9.216 1.00 6.77 N ATOM 889 CA CYS A 165 96.069 9.860 8.325 1.00 6.61 C ATOM 890 C CYS A 165 96.540 11.309 8.286 1.00 7.27 C ATOM 891 O CYS A 165 96.357 12.061 9.243 1.00 7.79 O ATOM 892 CB CYS A 165 94.609 9.800 8.768 1.00 6.46 C ATOM 893 SG CYS A 165 93.409 9.986 7.408 1.00 5.92 S ATOM 0 H CYS A 165 96.405 8.640 9.995 1.00 6.77 H new ATOM 0 HA CYS A 165 96.153 9.440 7.323 1.00 6.61 H new ATOM 0 HB2 CYS A 165 94.431 8.848 9.267 1.00 6.46 H new ATOM 0 HB3 CYS A 165 94.432 10.584 9.504 1.00 6.46 H new ATOM 0 HG CYS A 165 93.961 9.620 6.289 1.00 5.92 H new ATOM 898 N ARG A 166 97.147 11.688 7.169 1.00 7.27 N ATOM 899 CA ARG A 166 97.650 13.045 6.995 1.00 7.93 C ATOM 900 C ARG A 166 96.503 14.027 6.783 1.00 8.10 C ATOM 901 O ARG A 166 96.437 15.059 7.447 1.00 0.00 O ATOM 902 CB ARG A 166 98.614 13.107 5.808 1.00 7.96 C ATOM 903 CG ARG A 166 99.890 12.307 6.019 1.00 7.80 C ATOM 904 CD ARG A 166 100.852 12.474 4.854 1.00 8.18 C ATOM 905 NE ARG A 166 102.197 12.009 5.183 1.00 8.38 N ATOM 906 CZ ARG A 166 103.070 12.713 5.898 1.00 8.69 C ATOM 907 NH1 ARG A 166 102.745 13.913 6.362 1.00 8.85 N ATOM 908 NH2 ARG A 166 104.274 12.216 6.152 1.00 9.07 N ATOM 0 H ARG A 166 97.303 11.075 6.369 1.00 7.27 H new ATOM 0 HA ARG A 166 98.184 13.326 7.903 1.00 7.93 H new ATOM 0 HB2 ARG A 166 98.106 12.737 4.918 1.00 7.96 H new ATOM 0 HB3 ARG A 166 98.875 14.148 5.616 1.00 7.96 H new ATOM 0 HG2 ARG A 166 100.374 12.629 6.941 1.00 7.80 H new ATOM 0 HG3 ARG A 166 99.643 11.252 6.140 1.00 7.80 H new ATOM 0 HD2 ARG A 166 100.478 11.920 3.993 1.00 8.18 H new ATOM 0 HD3 ARG A 166 100.892 13.524 4.565 1.00 8.18 H new ATOM 0 HE ARG A 166 102.484 11.090 4.845 1.00 8.38 H new ATOM 0 HH11 ARG A 166 101.821 14.301 6.171 1.00 8.85 H new ATOM 0 HH12 ARG A 166 103.419 14.448 6.910 1.00 8.85 H new ATOM 0 HH21 ARG A 166 104.530 11.294 5.799 1.00 9.07 H new ATOM 0 HH22 ARG A 166 104.943 12.756 6.700 1.00 9.07 H new