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 118 HIS : no HE2:sc= -3.94 K(o=-2.9,f=-9.9!) USER MOD Set 1.2: A 146 CYS SG : rot -42:sc= -0.177 USER MOD Set 1.3: A 149 CYS SG : rot -7:sc= 1.1 USER MOD Set 1.4: A 165 CYS SG : rot 22:sc= 0.128 USER MOD Set 2.1: A 132 CYS SG : rot 153:sc= 0.469 USER MOD Set 2.2: A 135 CYS SG : rot 83:sc= -0.66! USER MOD Set 2.3: A 154 HIS : no HD1:sc= -8.77! C(o=-9!,f=-17!) USER MOD Single : A 142 GLN : amide:sc= 0.522 K(o=0.52,f=-4.2!) USER MOD Single : A 148 ASN : amide:sc= -2.13 K(o=-2.1,f=-4.1!) USER MOD Single : A 150 LYS NZ :NH3+ -136:sc= -4.02! (180deg=-4.26!) USER MOD Single : A 152 THR OG1 : rot 180:sc= -0.409 USER MOD Single : A 153 CYS SG : rot 45:sc= 0.648 USER MOD Single : A 155 SER OG : rot 150:sc= -0.13 USER MOD Single : A 157 CYS SG : rot 159:sc= -2.77 USER MOD Single : A 159 SER OG : rot 180:sc= 0 USER MOD Single : A 162 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 154 N HIS A 118 93.594 6.168 9.173 1.00 5.19 N ATOM 155 CA HIS A 118 93.094 5.876 7.835 1.00 4.46 C ATOM 156 C HIS A 118 91.713 5.231 7.900 1.00 4.06 C ATOM 157 O HIS A 118 91.381 4.552 8.871 1.00 4.20 O ATOM 158 CB HIS A 118 94.061 4.950 7.096 1.00 4.14 C ATOM 159 CG HIS A 118 95.456 5.486 7.001 1.00 4.36 C ATOM 160 ND1 HIS A 118 95.704 6.835 6.931 1.00 4.82 N ATOM 161 CD2 HIS A 118 96.633 4.817 6.964 1.00 4.24 C ATOM 162 CE1 HIS A 118 97.017 6.958 6.856 1.00 4.97 C ATOM 163 NE2 HIS A 118 97.622 5.761 6.872 1.00 4.60 N ATOM 0 HA HIS A 118 93.014 6.818 7.292 1.00 4.46 H new ATOM 0 HB2 HIS A 118 94.086 3.986 7.604 1.00 4.14 H new ATOM 0 HB3 HIS A 118 93.681 4.771 6.090 1.00 4.14 H new ATOM 0 HD1 HIS A 118 95.015 7.588 6.936 1.00 4.82 H new ATOM 0 HD2 HIS A 118 96.766 3.746 7.000 1.00 4.24 H new ATOM 0 HE1 HIS A 118 97.537 7.902 6.790 1.00 4.97 H new ATOM 171 N ARG A 119 90.918 5.444 6.857 1.00 3.68 N ATOM 172 CA ARG A 119 89.576 4.876 6.796 1.00 3.29 C ATOM 173 C ARG A 119 89.560 3.631 5.916 1.00 2.55 C ATOM 174 O ARG A 119 89.030 2.590 6.305 1.00 2.42 O ATOM 175 CB ARG A 119 88.581 5.910 6.262 1.00 3.40 C ATOM 176 CG ARG A 119 88.913 6.419 4.869 1.00 3.29 C ATOM 177 CD ARG A 119 87.946 7.505 4.426 1.00 3.67 C ATOM 178 NE ARG A 119 86.649 6.957 4.034 1.00 3.86 N ATOM 179 CZ ARG A 119 85.764 7.612 3.286 1.00 4.35 C ATOM 180 NH1 ARG A 119 86.030 8.837 2.850 1.00 4.64 N ATOM 181 NH2 ARG A 119 84.609 7.039 2.974 1.00 4.88 N ATOM 0 H ARG A 119 91.178 6.004 6.045 1.00 3.68 H new ATOM 0 HA ARG A 119 89.279 4.593 7.806 1.00 3.29 H new ATOM 0 HB2 ARG A 119 87.584 5.469 6.249 1.00 3.40 H new ATOM 0 HB3 ARG A 119 88.546 6.756 6.949 1.00 3.40 H new ATOM 0 HG2 ARG A 119 89.931 6.810 4.856 1.00 3.29 H new ATOM 0 HG3 ARG A 119 88.881 5.591 4.161 1.00 3.29 H new ATOM 0 HD2 ARG A 119 87.807 8.220 5.237 1.00 3.67 H new ATOM 0 HD3 ARG A 119 88.376 8.053 3.588 1.00 3.67 H new ATOM 0 HE ARG A 119 86.408 6.018 4.352 1.00 3.86 H new ATOM 0 HH11 ARG A 119 86.917 9.282 3.088 1.00 4.64 H new ATOM 0 HH12 ARG A 119 85.348 9.334 2.277 1.00 4.64 H new ATOM 0 HH21 ARG A 119 84.400 6.098 3.307 1.00 4.88 H new ATOM 0 HH22 ARG A 119 83.930 7.540 2.401 1.00 4.88 H new ATOM 195 N PHE A 120 90.148 3.746 4.728 1.00 2.20 N ATOM 196 CA PHE A 120 90.210 2.630 3.789 1.00 1.52 C ATOM 197 C PHE A 120 88.811 2.163 3.394 1.00 1.27 C ATOM 198 O PHE A 120 88.015 1.763 4.244 1.00 1.46 O ATOM 199 CB PHE A 120 90.989 1.466 4.396 1.00 1.60 C ATOM 200 CG PHE A 120 92.464 1.719 4.521 1.00 1.77 C ATOM 201 CD1 PHE A 120 93.276 1.734 3.398 1.00 1.32 C ATOM 202 CD2 PHE A 120 93.041 1.937 5.762 1.00 2.46 C ATOM 203 CE1 PHE A 120 94.634 1.963 3.510 1.00 1.56 C ATOM 204 CE2 PHE A 120 94.399 2.168 5.880 1.00 2.70 C ATOM 205 CZ PHE A 120 95.196 2.181 4.753 1.00 2.25 C ATOM 0 H PHE A 120 90.589 4.602 4.393 1.00 2.20 H new ATOM 0 HA PHE A 120 90.724 2.978 2.893 1.00 1.52 H new ATOM 0 HB2 PHE A 120 90.583 1.246 5.383 1.00 1.60 H new ATOM 0 HB3 PHE A 120 90.833 0.579 3.783 1.00 1.60 H new ATOM 0 HD1 PHE A 120 92.842 1.565 2.424 1.00 1.32 H new ATOM 0 HD2 PHE A 120 92.423 1.926 6.647 1.00 2.46 H new ATOM 0 HE1 PHE A 120 95.255 1.972 2.627 1.00 1.56 H new ATOM 0 HE2 PHE A 120 94.836 2.338 6.853 1.00 2.70 H new ATOM 0 HZ PHE A 120 96.257 2.361 4.843 1.00 2.25 H new ATOM 215 N VAL A 121 88.520 2.213 2.099 1.00 1.28 N ATOM 216 CA VAL A 121 87.220 1.792 1.590 1.00 1.47 C ATOM 217 C VAL A 121 87.354 0.584 0.669 1.00 1.73 C ATOM 218 O VAL A 121 87.816 0.704 -0.466 1.00 2.05 O ATOM 219 CB VAL A 121 86.517 2.925 0.817 1.00 2.05 C ATOM 220 CG1 VAL A 121 85.026 2.649 0.706 1.00 2.26 C ATOM 221 CG2 VAL A 121 86.769 4.272 1.479 1.00 2.59 C ATOM 0 H VAL A 121 89.167 2.541 1.382 1.00 1.28 H new ATOM 0 HA VAL A 121 86.619 1.526 2.459 1.00 1.47 H new ATOM 0 HB VAL A 121 86.935 2.962 -0.189 1.00 2.05 H new ATOM 0 HG11 VAL A 121 84.546 3.459 0.157 1.00 2.26 H new ATOM 0 HG12 VAL A 121 84.868 1.709 0.177 1.00 2.26 H new ATOM 0 HG13 VAL A 121 84.593 2.580 1.704 1.00 2.26 H new ATOM 0 HG21 VAL A 121 86.263 5.055 0.915 1.00 2.59 H new ATOM 0 HG22 VAL A 121 86.385 4.254 2.499 1.00 2.59 H new ATOM 0 HG23 VAL A 121 87.840 4.473 1.498 1.00 2.59 H new ATOM 231 N GLU A 122 86.947 -0.578 1.164 1.00 1.96 N ATOM 232 CA GLU A 122 87.019 -1.811 0.387 1.00 2.61 C ATOM 233 C GLU A 122 86.244 -1.677 -0.922 1.00 3.15 C ATOM 234 O GLU A 122 85.082 -1.269 -0.928 1.00 3.31 O ATOM 235 CB GLU A 122 86.468 -2.983 1.203 1.00 3.09 C ATOM 236 CG GLU A 122 87.497 -4.066 1.483 1.00 3.41 C ATOM 237 CD GLU A 122 86.965 -5.154 2.395 1.00 3.75 C ATOM 238 OE1 GLU A 122 86.736 -4.868 3.589 1.00 4.00 O ATOM 239 OE2 GLU A 122 86.778 -6.291 1.916 1.00 4.17 O ATOM 0 H GLU A 122 86.563 -0.694 2.102 1.00 1.96 H new ATOM 0 HA GLU A 122 88.065 -2.002 0.149 1.00 2.61 H new ATOM 0 HB2 GLU A 122 86.083 -2.606 2.150 1.00 3.09 H new ATOM 0 HB3 GLU A 122 85.626 -3.423 0.669 1.00 3.09 H new ATOM 0 HG2 GLU A 122 87.816 -4.511 0.541 1.00 3.41 H new ATOM 0 HG3 GLU A 122 88.379 -3.615 1.938 1.00 3.41 H new ATOM 246 N LEU A 123 86.894 -2.024 -2.028 1.00 3.56 N ATOM 247 CA LEU A 123 86.264 -1.943 -3.340 1.00 4.25 C ATOM 248 C LEU A 123 85.457 -3.204 -3.637 1.00 4.92 C ATOM 249 O LEU A 123 85.684 -4.254 -3.036 1.00 5.12 O ATOM 250 CB LEU A 123 87.320 -1.721 -4.430 1.00 4.48 C ATOM 251 CG LEU A 123 88.168 -2.946 -4.785 1.00 4.92 C ATOM 252 CD1 LEU A 123 88.727 -2.816 -6.193 1.00 5.51 C ATOM 253 CD2 LEU A 123 89.296 -3.123 -3.781 1.00 5.24 C ATOM 0 H LEU A 123 87.856 -2.364 -2.042 1.00 3.56 H new ATOM 0 HA LEU A 123 85.581 -1.093 -3.334 1.00 4.25 H new ATOM 0 HB2 LEU A 123 86.818 -1.374 -5.333 1.00 4.48 H new ATOM 0 HB3 LEU A 123 87.986 -0.920 -4.109 1.00 4.48 H new ATOM 0 HG LEU A 123 87.530 -3.829 -4.746 1.00 4.92 H new ATOM 0 HD11 LEU A 123 89.327 -3.695 -6.429 1.00 5.51 H new ATOM 0 HD12 LEU A 123 87.905 -2.736 -6.905 1.00 5.51 H new ATOM 0 HD13 LEU A 123 89.350 -1.924 -6.256 1.00 5.51 H new ATOM 0 HD21 LEU A 123 89.888 -3.998 -4.049 1.00 5.24 H new ATOM 0 HD22 LEU A 123 89.932 -2.238 -3.789 1.00 5.24 H new ATOM 0 HD23 LEU A 123 88.877 -3.260 -2.784 1.00 5.24 H new ATOM 332 N PRO A 129 88.960 -5.309 -11.692 1.00 8.71 N ATOM 333 CA PRO A 129 90.237 -5.526 -11.003 1.00 8.20 C ATOM 334 C PRO A 129 90.652 -4.328 -10.160 1.00 7.43 C ATOM 335 O PRO A 129 89.953 -3.317 -10.111 1.00 7.36 O ATOM 336 CB PRO A 129 91.235 -5.734 -12.148 1.00 8.64 C ATOM 337 CG PRO A 129 90.409 -6.172 -13.306 1.00 9.37 C ATOM 338 CD PRO A 129 89.081 -5.487 -13.151 1.00 9.42 C ATOM 0 HA PRO A 129 90.181 -6.364 -10.308 1.00 8.20 H new ATOM 0 HB2 PRO A 129 91.774 -4.814 -12.374 1.00 8.64 H new ATOM 0 HB3 PRO A 129 91.981 -6.485 -11.889 1.00 8.64 H new ATOM 0 HG2 PRO A 129 90.882 -5.897 -14.249 1.00 9.37 H new ATOM 0 HG3 PRO A 129 90.291 -7.256 -13.313 1.00 9.37 H new ATOM 0 HD2 PRO A 129 89.057 -4.532 -13.676 1.00 9.42 H new ATOM 0 HD3 PRO A 129 88.267 -6.092 -13.551 1.00 9.42 H new ATOM 346 N GLY A 130 91.800 -4.449 -9.504 1.00 6.90 N ATOM 347 CA GLY A 130 92.306 -3.376 -8.680 1.00 6.16 C ATOM 348 C GLY A 130 93.813 -3.320 -8.732 1.00 5.90 C ATOM 349 O GLY A 130 94.472 -4.356 -8.789 1.00 6.04 O ATOM 0 H GLY A 130 92.391 -5.280 -9.531 1.00 6.90 H new ATOM 0 HA2 GLY A 130 91.891 -2.426 -9.018 1.00 6.16 H new ATOM 0 HA3 GLY A 130 91.979 -3.518 -7.650 1.00 6.16 H new ATOM 353 N TRP A 131 94.368 -2.120 -8.739 1.00 5.60 N ATOM 354 CA TRP A 131 95.812 -1.967 -8.809 1.00 5.39 C ATOM 355 C TRP A 131 96.362 -1.338 -7.534 1.00 4.56 C ATOM 356 O TRP A 131 96.068 -0.184 -7.220 1.00 4.36 O ATOM 357 CB TRP A 131 96.180 -1.126 -10.028 1.00 5.91 C ATOM 358 CG TRP A 131 96.042 -1.874 -11.318 1.00 6.68 C ATOM 359 CD1 TRP A 131 94.926 -2.515 -11.775 1.00 7.16 C ATOM 360 CD2 TRP A 131 97.051 -2.064 -12.316 1.00 7.11 C ATOM 361 NE1 TRP A 131 95.180 -3.092 -12.996 1.00 7.84 N ATOM 362 CE2 TRP A 131 96.477 -2.829 -13.349 1.00 7.82 C ATOM 363 CE3 TRP A 131 98.385 -1.660 -12.436 1.00 7.01 C ATOM 364 CZ2 TRP A 131 97.191 -3.198 -14.487 1.00 8.39 C ATOM 365 CZ3 TRP A 131 99.091 -2.027 -13.567 1.00 7.59 C ATOM 366 CH2 TRP A 131 98.494 -2.788 -14.578 1.00 8.26 C ATOM 0 H TRP A 131 93.847 -1.244 -8.697 1.00 5.60 H new ATOM 0 HA TRP A 131 96.262 -2.955 -8.908 1.00 5.39 H new ATOM 0 HB2 TRP A 131 95.544 -0.241 -10.058 1.00 5.91 H new ATOM 0 HB3 TRP A 131 97.207 -0.777 -9.925 1.00 5.91 H new ATOM 0 HD1 TRP A 131 93.982 -2.562 -11.253 1.00 7.16 H new ATOM 0 HE1 TRP A 131 94.512 -3.629 -13.549 1.00 7.84 H new ATOM 0 HE3 TRP A 131 98.854 -1.073 -11.660 1.00 7.01 H new ATOM 0 HZ2 TRP A 131 96.733 -3.786 -15.269 1.00 8.39 H new ATOM 0 HZ3 TRP A 131 100.121 -1.721 -13.672 1.00 7.59 H new ATOM 0 HH2 TRP A 131 99.073 -3.058 -15.449 1.00 8.26 H new ATOM 377 N CYS A 132 97.157 -2.112 -6.803 1.00 4.17 N ATOM 378 CA CYS A 132 97.755 -1.648 -5.556 1.00 3.38 C ATOM 379 C CYS A 132 98.570 -0.379 -5.777 1.00 3.29 C ATOM 380 O CYS A 132 99.779 -0.436 -6.002 1.00 3.32 O ATOM 381 CB CYS A 132 98.641 -2.742 -4.963 1.00 3.20 C ATOM 382 SG CYS A 132 99.272 -2.367 -3.298 1.00 2.31 S ATOM 0 H CYS A 132 97.403 -3.069 -7.055 1.00 4.17 H new ATOM 0 HA CYS A 132 96.950 -1.418 -4.858 1.00 3.38 H new ATOM 0 HB2 CYS A 132 98.074 -3.672 -4.924 1.00 3.20 H new ATOM 0 HB3 CYS A 132 99.486 -2.912 -5.630 1.00 3.20 H new ATOM 0 HG CYS A 132 99.493 -3.477 -2.657 1.00 2.31 H new ATOM 387 N ASP A 133 97.897 0.767 -5.704 1.00 3.33 N ATOM 388 CA ASP A 133 98.549 2.060 -5.892 1.00 3.56 C ATOM 389 C ASP A 133 99.845 2.142 -5.093 1.00 3.14 C ATOM 390 O ASP A 133 100.802 2.799 -5.503 1.00 3.53 O ATOM 391 CB ASP A 133 97.606 3.189 -5.472 1.00 3.65 C ATOM 392 CG ASP A 133 96.327 3.209 -6.287 1.00 4.03 C ATOM 393 OD1 ASP A 133 96.411 3.387 -7.520 1.00 4.63 O ATOM 394 OD2 ASP A 133 95.241 3.046 -5.692 1.00 3.89 O ATOM 0 H ASP A 133 96.896 0.826 -5.515 1.00 3.33 H new ATOM 0 HA ASP A 133 98.792 2.167 -6.949 1.00 3.56 H new ATOM 0 HB2 ASP A 133 97.359 3.078 -4.416 1.00 3.65 H new ATOM 0 HB3 ASP A 133 98.118 4.145 -5.581 1.00 3.65 H new ATOM 399 N LEU A 134 99.865 1.466 -3.953 1.00 2.45 N ATOM 400 CA LEU A 134 101.037 1.447 -3.088 1.00 2.10 C ATOM 401 C LEU A 134 102.217 0.786 -3.800 1.00 2.27 C ATOM 402 O LEU A 134 103.294 1.371 -3.913 1.00 2.50 O ATOM 403 CB LEU A 134 100.699 0.708 -1.783 1.00 1.47 C ATOM 404 CG LEU A 134 101.863 0.005 -1.076 1.00 1.30 C ATOM 405 CD1 LEU A 134 102.463 0.906 -0.007 1.00 1.61 C ATOM 406 CD2 LEU A 134 101.393 -1.306 -0.469 1.00 1.35 C ATOM 0 H LEU A 134 99.077 0.920 -3.604 1.00 2.45 H new ATOM 0 HA LEU A 134 101.324 2.471 -2.848 1.00 2.10 H new ATOM 0 HB2 LEU A 134 100.260 1.425 -1.089 1.00 1.47 H new ATOM 0 HB3 LEU A 134 99.932 -0.036 -2.000 1.00 1.47 H new ATOM 0 HG LEU A 134 102.638 -0.211 -1.812 1.00 1.30 H new ATOM 0 HD11 LEU A 134 103.288 0.389 0.484 1.00 1.61 H new ATOM 0 HD12 LEU A 134 102.832 1.822 -0.468 1.00 1.61 H new ATOM 0 HD13 LEU A 134 101.700 1.153 0.731 1.00 1.61 H new ATOM 0 HD21 LEU A 134 102.229 -1.796 0.030 1.00 1.35 H new ATOM 0 HD22 LEU A 134 100.603 -1.109 0.255 1.00 1.35 H new ATOM 0 HD23 LEU A 134 101.010 -1.955 -1.257 1.00 1.35 H new ATOM 418 N CYS A 135 102.003 -0.436 -4.273 1.00 2.35 N ATOM 419 CA CYS A 135 103.044 -1.183 -4.970 1.00 2.66 C ATOM 420 C CYS A 135 103.000 -0.911 -6.470 1.00 3.37 C ATOM 421 O CYS A 135 103.919 -0.315 -7.032 1.00 3.63 O ATOM 422 CB CYS A 135 102.888 -2.683 -4.709 1.00 2.75 C ATOM 423 SG CYS A 135 102.521 -3.109 -2.975 1.00 2.27 S ATOM 0 H CYS A 135 101.116 -0.932 -4.186 1.00 2.35 H new ATOM 0 HA CYS A 135 104.009 -0.852 -4.587 1.00 2.66 H new ATOM 0 HB2 CYS A 135 102.089 -3.069 -5.342 1.00 2.75 H new ATOM 0 HB3 CYS A 135 103.805 -3.189 -5.009 1.00 2.75 H new ATOM 0 HG CYS A 135 101.246 -2.982 -2.758 1.00 2.27 H new ATOM 428 N GLY A 136 101.922 -1.350 -7.114 1.00 3.77 N ATOM 429 CA GLY A 136 101.777 -1.145 -8.544 1.00 4.51 C ATOM 430 C GLY A 136 101.267 -2.378 -9.268 1.00 5.01 C ATOM 431 O GLY A 136 100.931 -2.313 -10.451 1.00 5.65 O ATOM 0 H GLY A 136 101.147 -1.844 -6.671 1.00 3.77 H new ATOM 0 HA2 GLY A 136 101.091 -0.317 -8.720 1.00 4.51 H new ATOM 0 HA3 GLY A 136 102.740 -0.855 -8.964 1.00 4.51 H new ATOM 435 N ARG A 137 101.211 -3.506 -8.563 1.00 4.84 N ATOM 436 CA ARG A 137 100.741 -4.753 -9.155 1.00 5.43 C ATOM 437 C ARG A 137 99.219 -4.849 -9.090 1.00 5.63 C ATOM 438 O ARG A 137 98.546 -3.902 -8.683 1.00 5.30 O ATOM 439 CB ARG A 137 101.369 -5.951 -8.440 1.00 5.35 C ATOM 440 CG ARG A 137 102.867 -5.812 -8.224 1.00 5.18 C ATOM 441 CD ARG A 137 103.602 -5.570 -9.534 1.00 5.55 C ATOM 442 NE ARG A 137 104.251 -4.261 -9.564 1.00 5.46 N ATOM 443 CZ ARG A 137 105.294 -3.933 -8.805 1.00 5.99 C ATOM 444 NH1 ARG A 137 105.808 -4.813 -7.956 1.00 6.61 N ATOM 445 NH2 ARG A 137 105.824 -2.721 -8.896 1.00 6.15 N ATOM 0 H ARG A 137 101.485 -3.581 -7.583 1.00 4.84 H new ATOM 0 HA ARG A 137 101.043 -4.764 -10.202 1.00 5.43 H new ATOM 0 HB2 ARG A 137 100.882 -6.084 -7.474 1.00 5.35 H new ATOM 0 HB3 ARG A 137 101.176 -6.853 -9.021 1.00 5.35 H new ATOM 0 HG2 ARG A 137 103.061 -4.986 -7.539 1.00 5.18 H new ATOM 0 HG3 ARG A 137 103.252 -6.715 -7.751 1.00 5.18 H new ATOM 0 HD2 ARG A 137 104.350 -6.349 -9.679 1.00 5.55 H new ATOM 0 HD3 ARG A 137 102.899 -5.645 -10.363 1.00 5.55 H new ATOM 0 HE ARG A 137 103.883 -3.557 -10.204 1.00 5.46 H new ATOM 0 HH11 ARG A 137 105.404 -5.747 -7.882 1.00 6.61 H new ATOM 0 HH12 ARG A 137 106.607 -4.556 -7.377 1.00 6.61 H new ATOM 0 HH21 ARG A 137 105.432 -2.041 -9.547 1.00 6.15 H new ATOM 0 HH22 ARG A 137 106.623 -2.469 -8.315 1.00 6.15 H new ATOM 459 N GLU A 138 98.686 -5.996 -9.494 1.00 6.20 N ATOM 460 CA GLU A 138 97.243 -6.215 -9.481 1.00 6.47 C ATOM 461 C GLU A 138 96.787 -6.759 -8.133 1.00 6.14 C ATOM 462 O GLU A 138 97.441 -7.619 -7.544 1.00 6.19 O ATOM 463 CB GLU A 138 96.844 -7.183 -10.596 1.00 7.34 C ATOM 464 CG GLU A 138 97.090 -6.637 -11.994 1.00 8.03 C ATOM 465 CD GLU A 138 96.497 -7.517 -13.077 1.00 8.64 C ATOM 466 OE1 GLU A 138 97.132 -8.531 -13.431 1.00 8.93 O ATOM 467 OE2 GLU A 138 95.396 -7.191 -13.570 1.00 9.02 O ATOM 0 H GLU A 138 99.230 -6.789 -9.835 1.00 6.20 H new ATOM 0 HA GLU A 138 96.754 -5.256 -9.649 1.00 6.47 H new ATOM 0 HB2 GLU A 138 97.400 -8.112 -10.475 1.00 7.34 H new ATOM 0 HB3 GLU A 138 95.787 -7.428 -10.492 1.00 7.34 H new ATOM 0 HG2 GLU A 138 96.663 -5.637 -12.070 1.00 8.03 H new ATOM 0 HG3 GLU A 138 98.163 -6.539 -12.158 1.00 8.03 H new ATOM 474 N VAL A 139 95.658 -6.250 -7.648 1.00 5.87 N ATOM 475 CA VAL A 139 95.114 -6.680 -6.366 1.00 5.60 C ATOM 476 C VAL A 139 93.957 -7.660 -6.557 1.00 6.26 C ATOM 477 O VAL A 139 92.945 -7.333 -7.177 1.00 6.56 O ATOM 478 CB VAL A 139 94.643 -5.476 -5.522 1.00 4.89 C ATOM 479 CG1 VAL A 139 95.743 -4.427 -5.429 1.00 4.29 C ATOM 480 CG2 VAL A 139 93.369 -4.868 -6.094 1.00 5.14 C ATOM 0 H VAL A 139 95.103 -5.539 -8.124 1.00 5.87 H new ATOM 0 HA VAL A 139 95.918 -7.186 -5.832 1.00 5.60 H new ATOM 0 HB VAL A 139 94.420 -5.836 -4.517 1.00 4.89 H new ATOM 0 HG11 VAL A 139 95.394 -3.586 -4.831 1.00 4.29 H new ATOM 0 HG12 VAL A 139 96.624 -4.865 -4.960 1.00 4.29 H new ATOM 0 HG13 VAL A 139 95.999 -4.079 -6.430 1.00 4.29 H new ATOM 0 HG21 VAL A 139 93.061 -4.022 -5.479 1.00 5.14 H new ATOM 0 HG22 VAL A 139 93.554 -4.527 -7.113 1.00 5.14 H new ATOM 0 HG23 VAL A 139 92.579 -5.619 -6.100 1.00 5.14 H new ATOM 490 N LEU A 140 94.118 -8.866 -6.021 1.00 6.55 N ATOM 491 CA LEU A 140 93.090 -9.894 -6.131 1.00 7.22 C ATOM 492 C LEU A 140 92.071 -9.762 -5.005 1.00 6.99 C ATOM 493 O LEU A 140 90.864 -9.769 -5.244 1.00 7.24 O ATOM 494 CB LEU A 140 93.725 -11.287 -6.102 1.00 7.76 C ATOM 495 CG LEU A 140 94.763 -11.548 -7.194 1.00 8.26 C ATOM 496 CD1 LEU A 140 95.413 -12.909 -6.997 1.00 8.62 C ATOM 497 CD2 LEU A 140 94.122 -11.456 -8.570 1.00 8.78 C ATOM 0 H LEU A 140 94.950 -9.155 -5.507 1.00 6.55 H new ATOM 0 HA LEU A 140 92.575 -9.759 -7.082 1.00 7.22 H new ATOM 0 HB2 LEU A 140 94.197 -11.434 -5.131 1.00 7.76 H new ATOM 0 HB3 LEU A 140 92.934 -12.032 -6.188 1.00 7.76 H new ATOM 0 HG LEU A 140 95.538 -10.784 -7.124 1.00 8.26 H new ATOM 0 HD11 LEU A 140 96.149 -13.078 -7.783 1.00 8.62 H new ATOM 0 HD12 LEU A 140 95.906 -12.939 -6.025 1.00 8.62 H new ATOM 0 HD13 LEU A 140 94.650 -13.686 -7.041 1.00 8.62 H new ATOM 0 HD21 LEU A 140 94.875 -11.644 -9.335 1.00 8.78 H new ATOM 0 HD22 LEU A 140 93.328 -12.198 -8.652 1.00 8.78 H new ATOM 0 HD23 LEU A 140 93.703 -10.459 -8.710 1.00 8.78 H new ATOM 509 N ARG A 141 92.566 -9.641 -3.778 1.00 6.56 N ATOM 510 CA ARG A 141 91.697 -9.505 -2.615 1.00 6.36 C ATOM 511 C ARG A 141 91.016 -8.139 -2.608 1.00 5.74 C ATOM 512 O ARG A 141 91.306 -7.286 -3.446 1.00 5.48 O ATOM 513 CB ARG A 141 92.499 -9.698 -1.326 1.00 6.20 C ATOM 514 CG ARG A 141 92.217 -11.018 -0.625 1.00 6.87 C ATOM 515 CD ARG A 141 93.346 -12.014 -0.832 1.00 7.11 C ATOM 516 NE ARG A 141 93.285 -13.118 0.123 1.00 7.57 N ATOM 517 CZ ARG A 141 94.019 -14.225 0.025 1.00 8.00 C ATOM 518 NH1 ARG A 141 94.869 -14.379 -0.983 1.00 8.08 N ATOM 519 NH2 ARG A 141 93.903 -15.180 0.938 1.00 8.60 N ATOM 0 H ARG A 141 93.563 -9.634 -3.563 1.00 6.56 H new ATOM 0 HA ARG A 141 90.928 -10.276 -2.671 1.00 6.36 H new ATOM 0 HB2 ARG A 141 93.563 -9.639 -1.557 1.00 6.20 H new ATOM 0 HB3 ARG A 141 92.276 -8.879 -0.643 1.00 6.20 H new ATOM 0 HG2 ARG A 141 92.078 -10.842 0.442 1.00 6.87 H new ATOM 0 HG3 ARG A 141 91.285 -11.439 -1.003 1.00 6.87 H new ATOM 0 HD2 ARG A 141 93.299 -12.410 -1.847 1.00 7.11 H new ATOM 0 HD3 ARG A 141 94.303 -11.502 -0.734 1.00 7.11 H new ATOM 0 HE ARG A 141 92.643 -13.036 0.911 1.00 7.57 H new ATOM 0 HH11 ARG A 141 94.963 -13.647 -1.688 1.00 8.08 H new ATOM 0 HH12 ARG A 141 95.429 -15.229 -1.053 1.00 8.08 H new ATOM 0 HH21 ARG A 141 93.252 -15.067 1.715 1.00 8.60 H new ATOM 0 HH22 ARG A 141 94.465 -16.028 0.863 1.00 8.60 H new ATOM 533 N GLN A 142 90.110 -7.940 -1.657 1.00 5.55 N ATOM 534 CA GLN A 142 89.388 -6.677 -1.542 1.00 4.97 C ATOM 535 C GLN A 142 90.334 -5.550 -1.141 1.00 4.20 C ATOM 536 O GLN A 142 90.531 -5.284 0.044 1.00 3.88 O ATOM 537 CB GLN A 142 88.256 -6.799 -0.520 1.00 4.98 C ATOM 538 CG GLN A 142 87.527 -8.132 -0.570 1.00 5.49 C ATOM 539 CD GLN A 142 87.964 -9.078 0.530 1.00 6.00 C ATOM 540 OE1 GLN A 142 89.049 -9.657 0.473 1.00 6.30 O ATOM 541 NE2 GLN A 142 87.120 -9.241 1.542 1.00 6.42 N ATOM 0 H GLN A 142 89.858 -8.636 -0.955 1.00 5.55 H new ATOM 0 HA GLN A 142 88.959 -6.441 -2.516 1.00 4.97 H new ATOM 0 HB2 GLN A 142 88.665 -6.656 0.480 1.00 4.98 H new ATOM 0 HB3 GLN A 142 87.538 -5.996 -0.689 1.00 4.98 H new ATOM 0 HG2 GLN A 142 86.454 -7.958 -0.489 1.00 5.49 H new ATOM 0 HG3 GLN A 142 87.702 -8.601 -1.538 1.00 5.49 H new ATOM 0 HE21 GLN A 142 86.231 -8.742 1.550 1.00 6.42 H new ATOM 0 HE22 GLN A 142 87.361 -9.865 2.312 1.00 6.42 H new ATOM 550 N ALA A 143 90.920 -4.893 -2.138 1.00 4.01 N ATOM 551 CA ALA A 143 91.850 -3.797 -1.889 1.00 3.31 C ATOM 552 C ALA A 143 91.192 -2.686 -1.078 1.00 2.66 C ATOM 553 O ALA A 143 90.009 -2.393 -1.249 1.00 2.78 O ATOM 554 CB ALA A 143 92.380 -3.249 -3.205 1.00 3.47 C ATOM 0 H ALA A 143 90.767 -5.101 -3.125 1.00 4.01 H new ATOM 0 HA ALA A 143 92.684 -4.188 -1.306 1.00 3.31 H new ATOM 0 HB1 ALA A 143 93.073 -2.432 -3.006 1.00 3.47 H new ATOM 0 HB2 ALA A 143 92.898 -4.040 -3.746 1.00 3.47 H new ATOM 0 HB3 ALA A 143 91.549 -2.882 -3.807 1.00 3.47 H new ATOM 560 N LEU A 144 91.968 -2.073 -0.189 1.00 2.03 N ATOM 561 CA LEU A 144 91.465 -0.997 0.653 1.00 1.43 C ATOM 562 C LEU A 144 91.919 0.363 0.132 1.00 1.04 C ATOM 563 O LEU A 144 93.116 0.631 0.026 1.00 0.81 O ATOM 564 CB LEU A 144 91.937 -1.199 2.090 1.00 1.45 C ATOM 565 CG LEU A 144 91.036 -2.098 2.937 1.00 2.18 C ATOM 566 CD1 LEU A 144 89.700 -1.420 3.188 1.00 2.76 C ATOM 567 CD2 LEU A 144 90.831 -3.440 2.251 1.00 2.25 C ATOM 0 H LEU A 144 92.949 -2.305 -0.034 1.00 2.03 H new ATOM 0 HA LEU A 144 90.376 -1.020 0.628 1.00 1.43 H new ATOM 0 HB2 LEU A 144 92.940 -1.626 2.072 1.00 1.45 H new ATOM 0 HB3 LEU A 144 92.014 -0.225 2.573 1.00 1.45 H new ATOM 0 HG LEU A 144 91.522 -2.272 3.897 1.00 2.18 H new ATOM 0 HD11 LEU A 144 89.069 -2.072 3.792 1.00 2.76 H new ATOM 0 HD12 LEU A 144 89.862 -0.481 3.716 1.00 2.76 H new ATOM 0 HD13 LEU A 144 89.209 -1.220 2.236 1.00 2.76 H new ATOM 0 HD21 LEU A 144 90.187 -4.069 2.866 1.00 2.25 H new ATOM 0 HD22 LEU A 144 90.364 -3.284 1.279 1.00 2.25 H new ATOM 0 HD23 LEU A 144 91.795 -3.930 2.116 1.00 2.25 H new ATOM 579 N ARG A 145 90.954 1.213 -0.206 1.00 1.33 N ATOM 580 CA ARG A 145 91.253 2.540 -0.736 1.00 1.75 C ATOM 581 C ARG A 145 91.003 3.630 0.298 1.00 1.84 C ATOM 582 O ARG A 145 89.867 4.058 0.499 1.00 2.07 O ATOM 583 CB ARG A 145 90.404 2.810 -1.981 1.00 2.50 C ATOM 584 CG ARG A 145 90.679 4.157 -2.628 1.00 3.14 C ATOM 585 CD ARG A 145 89.504 4.616 -3.477 1.00 3.82 C ATOM 586 NE ARG A 145 89.466 3.939 -4.770 1.00 4.39 N ATOM 587 CZ ARG A 145 88.378 3.862 -5.536 1.00 4.96 C ATOM 588 NH1 ARG A 145 87.240 4.419 -5.142 1.00 5.14 N ATOM 589 NH2 ARG A 145 88.430 3.226 -6.698 1.00 5.67 N ATOM 0 H ARG A 145 89.959 1.007 -0.122 1.00 1.33 H new ATOM 0 HA ARG A 145 92.311 2.559 -0.998 1.00 1.75 H new ATOM 0 HB2 ARG A 145 90.586 2.022 -2.712 1.00 2.50 H new ATOM 0 HB3 ARG A 145 89.350 2.756 -1.710 1.00 2.50 H new ATOM 0 HG2 ARG A 145 90.883 4.898 -1.855 1.00 3.14 H new ATOM 0 HG3 ARG A 145 91.573 4.089 -3.248 1.00 3.14 H new ATOM 0 HD2 ARG A 145 88.574 4.427 -2.941 1.00 3.82 H new ATOM 0 HD3 ARG A 145 89.568 5.693 -3.633 1.00 3.82 H new ATOM 0 HE ARG A 145 90.322 3.499 -5.107 1.00 4.39 H new ATOM 0 HH11 ARG A 145 87.195 4.909 -4.249 1.00 5.14 H new ATOM 0 HH12 ARG A 145 86.411 4.357 -5.732 1.00 5.14 H new ATOM 0 HH21 ARG A 145 89.302 2.796 -7.005 1.00 5.67 H new ATOM 0 HH22 ARG A 145 87.598 3.167 -7.285 1.00 5.67 H new ATOM 603 N CYS A 146 92.071 4.083 0.944 1.00 1.92 N ATOM 604 CA CYS A 146 91.956 5.133 1.945 1.00 2.46 C ATOM 605 C CYS A 146 91.920 6.501 1.272 1.00 3.20 C ATOM 606 O CYS A 146 92.923 7.214 1.232 1.00 3.63 O ATOM 607 CB CYS A 146 93.124 5.056 2.934 1.00 2.60 C ATOM 608 SG CYS A 146 93.253 6.480 4.065 1.00 3.57 S ATOM 0 H CYS A 146 93.020 3.741 0.793 1.00 1.92 H new ATOM 0 HA CYS A 146 91.026 4.991 2.495 1.00 2.46 H new ATOM 0 HB2 CYS A 146 93.023 4.146 3.526 1.00 2.60 H new ATOM 0 HB3 CYS A 146 94.054 4.969 2.372 1.00 2.60 H new ATOM 0 HG CYS A 146 93.026 7.578 3.408 1.00 3.57 H new ATOM 613 N ALA A 147 90.754 6.859 0.741 1.00 3.42 N ATOM 614 CA ALA A 147 90.577 8.139 0.063 1.00 4.19 C ATOM 615 C ALA A 147 90.868 9.321 0.989 1.00 4.75 C ATOM 616 O ALA A 147 90.956 10.463 0.536 1.00 5.41 O ATOM 617 CB ALA A 147 89.168 8.245 -0.498 1.00 4.35 C ATOM 0 H ALA A 147 89.916 6.279 0.768 1.00 3.42 H new ATOM 0 HA ALA A 147 91.295 8.179 -0.756 1.00 4.19 H new ATOM 0 HB1 ALA A 147 89.048 9.204 -1.001 1.00 4.35 H new ATOM 0 HB2 ALA A 147 88.998 7.438 -1.210 1.00 4.35 H new ATOM 0 HB3 ALA A 147 88.446 8.169 0.315 1.00 4.35 H new ATOM 623 N ASN A 148 91.017 9.049 2.283 1.00 4.58 N ATOM 624 CA ASN A 148 91.299 10.100 3.253 1.00 5.23 C ATOM 625 C ASN A 148 92.698 10.680 3.051 1.00 5.62 C ATOM 626 O ASN A 148 92.974 11.803 3.472 1.00 6.29 O ATOM 627 CB ASN A 148 91.152 9.563 4.678 1.00 5.11 C ATOM 628 CG ASN A 148 89.816 9.923 5.297 1.00 5.34 C ATOM 629 OD1 ASN A 148 89.071 10.743 4.761 1.00 5.63 O ATOM 630 ND2 ASN A 148 89.506 9.308 6.433 1.00 5.41 N ATOM 0 H ASN A 148 90.947 8.113 2.682 1.00 4.58 H new ATOM 0 HA ASN A 148 90.575 10.900 3.098 1.00 5.23 H new ATOM 0 HB2 ASN A 148 91.264 8.479 4.668 1.00 5.11 H new ATOM 0 HB3 ASN A 148 91.955 9.961 5.298 1.00 5.11 H new ATOM 0 HD21 ASN A 148 88.620 9.509 6.896 1.00 5.41 H new ATOM 0 HD22 ASN A 148 90.154 8.635 6.842 1.00 5.41 H new ATOM 637 N CYS A 149 93.578 9.917 2.406 1.00 5.21 N ATOM 638 CA CYS A 149 94.940 10.383 2.162 1.00 5.54 C ATOM 639 C CYS A 149 95.704 9.422 1.256 1.00 5.02 C ATOM 640 O CYS A 149 96.350 9.842 0.296 1.00 5.26 O ATOM 641 CB CYS A 149 95.687 10.554 3.487 1.00 5.86 C ATOM 642 SG CYS A 149 95.461 9.173 4.654 1.00 5.35 S ATOM 0 H CYS A 149 93.375 8.984 2.047 1.00 5.21 H new ATOM 0 HA CYS A 149 94.876 11.347 1.657 1.00 5.54 H new ATOM 0 HB2 CYS A 149 96.751 10.669 3.279 1.00 5.86 H new ATOM 0 HB3 CYS A 149 95.353 11.476 3.963 1.00 5.86 H new ATOM 0 HG CYS A 149 94.574 8.348 4.183 1.00 5.35 H new ATOM 647 N LYS A 150 95.635 8.133 1.570 1.00 4.33 N ATOM 648 CA LYS A 150 96.330 7.121 0.784 1.00 3.79 C ATOM 649 C LYS A 150 95.528 6.751 -0.469 1.00 3.60 C ATOM 650 O LYS A 150 94.940 7.619 -1.114 1.00 4.14 O ATOM 651 CB LYS A 150 96.610 5.882 1.644 1.00 3.18 C ATOM 652 CG LYS A 150 97.037 6.207 3.066 1.00 3.63 C ATOM 653 CD LYS A 150 97.975 5.148 3.621 1.00 3.46 C ATOM 654 CE LYS A 150 99.256 5.049 2.806 1.00 3.65 C ATOM 655 NZ LYS A 150 100.455 5.409 3.609 1.00 3.87 N ATOM 0 H LYS A 150 95.106 7.765 2.361 1.00 4.33 H new ATOM 0 HA LYS A 150 97.283 7.535 0.455 1.00 3.79 H new ATOM 0 HB2 LYS A 150 95.713 5.263 1.676 1.00 3.18 H new ATOM 0 HB3 LYS A 150 97.390 5.289 1.167 1.00 3.18 H new ATOM 0 HG2 LYS A 150 97.531 7.179 3.086 1.00 3.63 H new ATOM 0 HG3 LYS A 150 96.156 6.284 3.703 1.00 3.63 H new ATOM 0 HD2 LYS A 150 98.220 5.385 4.656 1.00 3.46 H new ATOM 0 HD3 LYS A 150 97.471 4.182 3.626 1.00 3.46 H new ATOM 0 HE2 LYS A 150 99.366 4.034 2.425 1.00 3.65 H new ATOM 0 HE3 LYS A 150 99.187 5.708 1.941 1.00 3.65 H new ATOM 0 HZ1 LYS A 150 101.076 6.026 3.048 1.00 3.87 H new ATOM 0 HZ2 LYS A 150 100.158 5.909 4.471 1.00 3.87 H new ATOM 0 HZ3 LYS A 150 100.970 4.544 3.871 1.00 3.87 H new ATOM 669 N PHE A 151 95.516 5.464 -0.820 1.00 2.95 N ATOM 670 CA PHE A 151 94.797 4.997 -2.003 1.00 2.98 C ATOM 671 C PHE A 151 94.430 3.518 -1.868 1.00 2.28 C ATOM 672 O PHE A 151 94.524 2.946 -0.781 1.00 1.66 O ATOM 673 CB PHE A 151 95.654 5.219 -3.256 1.00 3.44 C ATOM 674 CG PHE A 151 97.132 5.051 -3.021 1.00 3.26 C ATOM 675 CD1 PHE A 151 97.602 4.069 -2.161 1.00 3.47 C ATOM 676 CD2 PHE A 151 98.048 5.872 -3.658 1.00 3.36 C ATOM 677 CE1 PHE A 151 98.957 3.910 -1.943 1.00 3.41 C ATOM 678 CE2 PHE A 151 99.405 5.716 -3.443 1.00 3.26 C ATOM 679 CZ PHE A 151 99.860 4.734 -2.584 1.00 3.10 C ATOM 0 H PHE A 151 95.996 4.728 -0.302 1.00 2.95 H new ATOM 0 HA PHE A 151 93.874 5.569 -2.096 1.00 2.98 H new ATOM 0 HB2 PHE A 151 95.337 4.520 -4.030 1.00 3.44 H new ATOM 0 HB3 PHE A 151 95.468 6.223 -3.638 1.00 3.44 H new ATOM 0 HD1 PHE A 151 96.901 3.421 -1.656 1.00 3.47 H new ATOM 0 HD2 PHE A 151 97.699 6.642 -4.330 1.00 3.36 H new ATOM 0 HE1 PHE A 151 99.310 3.141 -1.271 1.00 3.41 H new ATOM 0 HE2 PHE A 151 100.109 6.362 -3.946 1.00 3.26 H new ATOM 0 HZ PHE A 151 100.920 4.611 -2.415 1.00 3.10 H new ATOM 689 N THR A 152 94.010 2.902 -2.973 1.00 2.56 N ATOM 690 CA THR A 152 93.630 1.491 -2.968 1.00 2.30 C ATOM 691 C THR A 152 94.856 0.595 -2.831 1.00 2.04 C ATOM 692 O THR A 152 95.566 0.347 -3.806 1.00 2.50 O ATOM 693 CB THR A 152 92.872 1.145 -4.251 1.00 3.04 C ATOM 694 OG1 THR A 152 92.027 2.213 -4.638 1.00 3.69 O ATOM 695 CG2 THR A 152 92.013 -0.095 -4.122 1.00 3.48 C ATOM 0 H THR A 152 93.925 3.358 -3.881 1.00 2.56 H new ATOM 0 HA THR A 152 92.981 1.318 -2.110 1.00 2.30 H new ATOM 0 HB THR A 152 93.642 0.959 -5.000 1.00 3.04 H new ATOM 0 HG1 THR A 152 91.553 1.973 -5.461 1.00 3.69 H new ATOM 0 HG21 THR A 152 91.503 -0.284 -5.067 1.00 3.48 H new ATOM 0 HG22 THR A 152 92.642 -0.949 -3.872 1.00 3.48 H new ATOM 0 HG23 THR A 152 91.274 0.054 -3.334 1.00 3.48 H new ATOM 703 N CYS A 153 95.104 0.123 -1.615 1.00 1.38 N ATOM 704 CA CYS A 153 96.253 -0.736 -1.348 1.00 1.29 C ATOM 705 C CYS A 153 95.840 -2.200 -1.249 1.00 1.85 C ATOM 706 O CYS A 153 94.655 -2.516 -1.147 1.00 2.08 O ATOM 707 CB CYS A 153 96.940 -0.311 -0.048 1.00 0.64 C ATOM 708 SG CYS A 153 97.191 1.472 0.109 1.00 1.36 S ATOM 0 H CYS A 153 94.526 0.320 -0.798 1.00 1.38 H new ATOM 0 HA CYS A 153 96.947 -0.629 -2.181 1.00 1.29 H new ATOM 0 HB2 CYS A 153 96.343 -0.658 0.795 1.00 0.64 H new ATOM 0 HB3 CYS A 153 97.907 -0.810 0.019 1.00 0.64 H new ATOM 0 HG CYS A 153 96.109 2.096 -0.253 1.00 1.36 H new ATOM 714 N HIS A 154 96.829 -3.088 -1.259 1.00 2.20 N ATOM 715 CA HIS A 154 96.572 -4.520 -1.149 1.00 2.94 C ATOM 716 C HIS A 154 96.000 -4.845 0.226 1.00 3.04 C ATOM 717 O HIS A 154 96.286 -4.154 1.204 1.00 2.70 O ATOM 718 CB HIS A 154 97.863 -5.313 -1.374 1.00 3.32 C ATOM 719 CG HIS A 154 98.109 -5.696 -2.799 1.00 3.70 C ATOM 720 ND1 HIS A 154 99.281 -5.365 -3.431 1.00 3.54 N ATOM 721 CD2 HIS A 154 97.318 -6.382 -3.660 1.00 4.36 C ATOM 722 CE1 HIS A 154 99.182 -5.853 -4.654 1.00 4.13 C ATOM 723 NE2 HIS A 154 98.011 -6.480 -4.840 1.00 4.64 N ATOM 0 H HIS A 154 97.815 -2.842 -1.342 1.00 2.20 H new ATOM 0 HA HIS A 154 95.848 -4.802 -1.914 1.00 2.94 H new ATOM 0 HB2 HIS A 154 98.706 -4.721 -1.018 1.00 3.32 H new ATOM 0 HB3 HIS A 154 97.830 -6.218 -0.767 1.00 3.32 H new ATOM 0 HD2 HIS A 154 96.333 -6.775 -3.456 1.00 4.36 H new ATOM 0 HE1 HIS A 154 99.948 -5.759 -5.410 1.00 4.13 H new ATOM 0 HE2 HIS A 154 97.696 -6.941 -5.694 1.00 4.64 H new ATOM 731 N SER A 155 95.190 -5.893 0.298 1.00 3.67 N ATOM 732 CA SER A 155 94.573 -6.301 1.557 1.00 3.98 C ATOM 733 C SER A 155 95.591 -6.345 2.697 1.00 4.20 C ATOM 734 O SER A 155 95.580 -5.492 3.586 1.00 4.08 O ATOM 735 CB SER A 155 93.913 -7.672 1.400 1.00 4.76 C ATOM 736 OG SER A 155 94.577 -8.449 0.418 1.00 5.02 O ATOM 0 H SER A 155 94.944 -6.478 -0.501 1.00 3.67 H new ATOM 0 HA SER A 155 93.817 -5.558 1.809 1.00 3.98 H new ATOM 0 HB2 SER A 155 93.928 -8.197 2.355 1.00 4.76 H new ATOM 0 HB3 SER A 155 92.867 -7.546 1.122 1.00 4.76 H new ATOM 0 HG SER A 155 94.497 -9.399 0.643 1.00 5.02 H new ATOM 742 N GLU A 156 96.461 -7.348 2.668 1.00 4.69 N ATOM 743 CA GLU A 156 97.478 -7.519 3.703 1.00 5.06 C ATOM 744 C GLU A 156 98.468 -6.353 3.738 1.00 4.46 C ATOM 745 O GLU A 156 99.224 -6.209 4.698 1.00 4.76 O ATOM 746 CB GLU A 156 98.233 -8.831 3.487 1.00 5.69 C ATOM 747 CG GLU A 156 99.120 -9.222 4.659 1.00 6.28 C ATOM 748 CD GLU A 156 98.556 -10.382 5.456 1.00 6.92 C ATOM 749 OE1 GLU A 156 97.344 -10.364 5.753 1.00 7.31 O ATOM 750 OE2 GLU A 156 99.327 -11.309 5.782 1.00 7.29 O ATOM 0 H GLU A 156 96.484 -8.059 1.937 1.00 4.69 H new ATOM 0 HA GLU A 156 96.962 -7.543 4.663 1.00 5.06 H new ATOM 0 HB2 GLU A 156 97.513 -9.629 3.305 1.00 5.69 H new ATOM 0 HB3 GLU A 156 98.847 -8.744 2.590 1.00 5.69 H new ATOM 0 HG2 GLU A 156 100.110 -9.488 4.288 1.00 6.28 H new ATOM 0 HG3 GLU A 156 99.247 -8.362 5.317 1.00 6.28 H new ATOM 757 N CYS A 157 98.471 -5.527 2.695 1.00 3.72 N ATOM 758 CA CYS A 157 99.387 -4.391 2.637 1.00 3.15 C ATOM 759 C CYS A 157 98.974 -3.299 3.619 1.00 3.01 C ATOM 760 O CYS A 157 99.821 -2.614 4.190 1.00 3.02 O ATOM 761 CB CYS A 157 99.447 -3.821 1.220 1.00 2.51 C ATOM 762 SG CYS A 157 100.905 -4.357 0.265 1.00 2.62 S ATOM 0 H CYS A 157 97.856 -5.621 1.886 1.00 3.72 H new ATOM 0 HA CYS A 157 100.377 -4.750 2.918 1.00 3.15 H new ATOM 0 HB2 CYS A 157 98.545 -4.115 0.683 1.00 2.51 H new ATOM 0 HB3 CYS A 157 99.443 -2.732 1.277 1.00 2.51 H new ATOM 0 HG CYS A 157 100.668 -4.216 -1.005 1.00 2.62 H new ATOM 767 N ARG A 158 97.670 -3.139 3.813 1.00 3.04 N ATOM 768 CA ARG A 158 97.158 -2.125 4.726 1.00 3.06 C ATOM 769 C ARG A 158 97.570 -2.427 6.163 1.00 3.76 C ATOM 770 O ARG A 158 97.770 -1.518 6.970 1.00 3.88 O ATOM 771 CB ARG A 158 95.633 -2.037 4.624 1.00 3.18 C ATOM 772 CG ARG A 158 94.914 -3.285 5.109 1.00 3.57 C ATOM 773 CD ARG A 158 94.131 -3.021 6.386 1.00 4.14 C ATOM 774 NE ARG A 158 92.984 -2.148 6.154 1.00 4.64 N ATOM 775 CZ ARG A 158 92.009 -1.955 7.039 1.00 5.27 C ATOM 776 NH1 ARG A 158 92.039 -2.571 8.216 1.00 5.53 N ATOM 777 NH2 ARG A 158 91.000 -1.144 6.750 1.00 5.95 N ATOM 0 H ARG A 158 96.951 -3.696 3.352 1.00 3.04 H new ATOM 0 HA ARG A 158 97.588 -1.165 4.440 1.00 3.06 H new ATOM 0 HB2 ARG A 158 95.288 -1.181 5.204 1.00 3.18 H new ATOM 0 HB3 ARG A 158 95.358 -1.850 3.586 1.00 3.18 H new ATOM 0 HG2 ARG A 158 94.236 -3.639 4.333 1.00 3.57 H new ATOM 0 HG3 ARG A 158 95.640 -4.079 5.285 1.00 3.57 H new ATOM 0 HD2 ARG A 158 93.787 -3.968 6.803 1.00 4.14 H new ATOM 0 HD3 ARG A 158 94.789 -2.566 7.127 1.00 4.14 H new ATOM 0 HE ARG A 158 92.927 -1.657 5.262 1.00 4.64 H new ATOM 0 HH11 ARG A 158 92.812 -3.196 8.445 1.00 5.53 H new ATOM 0 HH12 ARG A 158 91.289 -2.419 8.890 1.00 5.53 H new ATOM 0 HH21 ARG A 158 90.971 -0.667 5.849 1.00 5.95 H new ATOM 0 HH22 ARG A 158 90.253 -0.997 7.429 1.00 5.95 H new ATOM 791 N SER A 159 97.694 -3.712 6.480 1.00 4.35 N ATOM 792 CA SER A 159 98.076 -4.139 7.820 1.00 5.07 C ATOM 793 C SER A 159 99.514 -3.739 8.146 1.00 5.04 C ATOM 794 O SER A 159 99.872 -3.587 9.314 1.00 5.56 O ATOM 795 CB SER A 159 97.915 -5.655 7.958 1.00 5.71 C ATOM 796 OG SER A 159 97.423 -5.999 9.242 1.00 6.02 O ATOM 0 H SER A 159 97.535 -4.477 5.824 1.00 4.35 H new ATOM 0 HA SER A 159 97.416 -3.638 8.528 1.00 5.07 H new ATOM 0 HB2 SER A 159 97.232 -6.023 7.192 1.00 5.71 H new ATOM 0 HB3 SER A 159 98.875 -6.143 7.790 1.00 5.71 H new ATOM 0 HG SER A 159 97.327 -6.972 9.306 1.00 6.02 H new ATOM 802 N LEU A 160 100.339 -3.579 7.114 1.00 4.50 N ATOM 803 CA LEU A 160 101.735 -3.207 7.313 1.00 4.49 C ATOM 804 C LEU A 160 101.971 -1.726 7.015 1.00 4.25 C ATOM 805 O LEU A 160 103.093 -1.318 6.716 1.00 4.39 O ATOM 806 CB LEU A 160 102.649 -4.075 6.441 1.00 4.13 C ATOM 807 CG LEU A 160 102.724 -3.678 4.963 1.00 4.38 C ATOM 808 CD1 LEU A 160 104.038 -2.974 4.662 1.00 4.84 C ATOM 809 CD2 LEU A 160 102.555 -4.900 4.073 1.00 4.59 C ATOM 0 H LEU A 160 100.067 -3.700 6.139 1.00 4.50 H new ATOM 0 HA LEU A 160 101.976 -3.379 8.362 1.00 4.49 H new ATOM 0 HB2 LEU A 160 103.655 -4.045 6.858 1.00 4.13 H new ATOM 0 HB3 LEU A 160 102.308 -5.108 6.505 1.00 4.13 H new ATOM 0 HG LEU A 160 101.910 -2.985 4.753 1.00 4.38 H new ATOM 0 HD11 LEU A 160 104.071 -2.701 3.607 1.00 4.84 H new ATOM 0 HD12 LEU A 160 104.117 -2.075 5.273 1.00 4.84 H new ATOM 0 HD13 LEU A 160 104.869 -3.642 4.890 1.00 4.84 H new ATOM 0 HD21 LEU A 160 102.611 -4.599 3.027 1.00 4.59 H new ATOM 0 HD22 LEU A 160 103.347 -5.618 4.287 1.00 4.59 H new ATOM 0 HD23 LEU A 160 101.586 -5.360 4.267 1.00 4.59 H new ATOM 821 N ILE A 161 100.914 -0.923 7.105 1.00 4.04 N ATOM 822 CA ILE A 161 101.024 0.510 6.851 1.00 4.02 C ATOM 823 C ILE A 161 100.410 1.316 7.993 1.00 4.66 C ATOM 824 O ILE A 161 99.193 1.483 8.064 1.00 4.65 O ATOM 825 CB ILE A 161 100.342 0.904 5.525 1.00 3.40 C ATOM 826 CG1 ILE A 161 100.922 0.092 4.366 1.00 2.89 C ATOM 827 CG2 ILE A 161 100.506 2.394 5.263 1.00 3.55 C ATOM 828 CD1 ILE A 161 99.993 -0.012 3.175 1.00 2.37 C ATOM 0 H ILE A 161 99.976 -1.239 7.351 1.00 4.04 H new ATOM 0 HA ILE A 161 102.087 0.739 6.779 1.00 4.02 H new ATOM 0 HB ILE A 161 99.278 0.683 5.605 1.00 3.40 H new ATOM 0 HG12 ILE A 161 101.859 0.548 4.047 1.00 2.89 H new ATOM 0 HG13 ILE A 161 101.160 -0.911 4.719 1.00 2.89 H new ATOM 0 HG21 ILE A 161 100.019 2.654 4.323 1.00 3.55 H new ATOM 0 HG22 ILE A 161 100.050 2.959 6.076 1.00 3.55 H new ATOM 0 HG23 ILE A 161 101.567 2.638 5.201 1.00 3.55 H new ATOM 0 HD11 ILE A 161 100.470 -0.601 2.392 1.00 2.37 H new ATOM 0 HD12 ILE A 161 99.065 -0.496 3.479 1.00 2.37 H new ATOM 0 HD13 ILE A 161 99.775 0.986 2.796 1.00 2.37 H new ATOM 840 N GLN A 162 101.263 1.806 8.888 1.00 5.30 N ATOM 841 CA GLN A 162 100.808 2.589 10.031 1.00 6.01 C ATOM 842 C GLN A 162 101.094 4.075 9.831 1.00 6.16 C ATOM 843 O GLN A 162 101.390 4.793 10.785 1.00 6.76 O ATOM 844 CB GLN A 162 101.491 2.098 11.311 1.00 6.80 C ATOM 845 CG GLN A 162 100.558 2.021 12.508 1.00 6.97 C ATOM 846 CD GLN A 162 100.983 0.966 13.510 1.00 7.56 C ATOM 847 OE1 GLN A 162 101.169 -0.200 13.162 1.00 8.05 O ATOM 848 NE2 GLN A 162 101.139 1.371 14.765 1.00 7.77 N ATOM 0 H GLN A 162 102.273 1.674 8.843 1.00 5.30 H new ATOM 0 HA GLN A 162 99.730 2.457 10.121 1.00 6.01 H new ATOM 0 HB2 GLN A 162 101.918 1.112 11.130 1.00 6.80 H new ATOM 0 HB3 GLN A 162 102.320 2.765 11.549 1.00 6.80 H new ATOM 0 HG2 GLN A 162 100.524 2.993 13.001 1.00 6.97 H new ATOM 0 HG3 GLN A 162 99.547 1.803 12.163 1.00 6.97 H new ATOM 0 HE21 GLN A 162 100.974 2.347 15.010 1.00 7.77 H new ATOM 0 HE22 GLN A 162 101.424 0.706 15.484 1.00 7.77 H new ATOM 857 N LEU A 163 101.007 4.530 8.585 1.00 5.80 N ATOM 858 CA LEU A 163 101.260 5.931 8.267 1.00 6.11 C ATOM 859 C LEU A 163 100.153 6.827 8.818 1.00 6.27 C ATOM 860 O LEU A 163 99.010 6.394 8.972 1.00 6.00 O ATOM 861 CB LEU A 163 101.384 6.118 6.752 1.00 5.81 C ATOM 862 CG LEU A 163 102.798 6.426 6.253 1.00 6.22 C ATOM 863 CD1 LEU A 163 102.962 5.991 4.806 1.00 6.32 C ATOM 864 CD2 LEU A 163 103.103 7.909 6.404 1.00 6.57 C ATOM 0 H LEU A 163 100.764 3.951 7.781 1.00 5.80 H new ATOM 0 HA LEU A 163 102.199 6.220 8.739 1.00 6.11 H new ATOM 0 HB2 LEU A 163 101.030 5.213 6.259 1.00 5.81 H new ATOM 0 HB3 LEU A 163 100.722 6.928 6.445 1.00 5.81 H new ATOM 0 HG LEU A 163 103.508 5.864 6.860 1.00 6.22 H new ATOM 0 HD11 LEU A 163 103.974 6.219 4.470 1.00 6.32 H new ATOM 0 HD12 LEU A 163 102.786 4.918 4.726 1.00 6.32 H new ATOM 0 HD13 LEU A 163 102.244 6.524 4.182 1.00 6.32 H new ATOM 0 HD21 LEU A 163 104.112 8.111 6.045 1.00 6.57 H new ATOM 0 HD22 LEU A 163 102.387 8.489 5.821 1.00 6.57 H new ATOM 0 HD23 LEU A 163 103.029 8.191 7.454 1.00 6.57 H new ATOM 876 N ASP A 164 100.500 8.075 9.114 1.00 6.82 N ATOM 877 CA ASP A 164 99.538 9.032 9.651 1.00 7.11 C ATOM 878 C ASP A 164 98.508 9.422 8.597 1.00 6.85 C ATOM 879 O ASP A 164 98.840 9.597 7.424 1.00 6.80 O ATOM 880 CB ASP A 164 100.259 10.281 10.161 1.00 7.92 C ATOM 881 CG ASP A 164 101.444 9.945 11.045 1.00 8.46 C ATOM 882 OD1 ASP A 164 101.416 8.882 11.698 1.00 8.71 O ATOM 883 OD2 ASP A 164 102.402 10.746 11.083 1.00 8.87 O ATOM 0 H ASP A 164 101.441 8.448 8.991 1.00 6.82 H new ATOM 0 HA ASP A 164 99.018 8.555 10.482 1.00 7.11 H new ATOM 0 HB2 ASP A 164 100.600 10.873 9.311 1.00 7.92 H new ATOM 0 HB3 ASP A 164 99.557 10.900 10.719 1.00 7.92 H new ATOM 888 N CYS A 165 97.256 9.555 9.023 1.00 6.77 N ATOM 889 CA CYS A 165 96.176 9.924 8.117 1.00 6.61 C ATOM 890 C CYS A 165 96.156 11.428 7.876 1.00 7.27 C ATOM 891 O CYS A 165 95.712 12.199 8.727 1.00 7.79 O ATOM 892 CB CYS A 165 94.830 9.468 8.679 1.00 6.46 C ATOM 893 SG CYS A 165 93.483 9.439 7.453 1.00 5.92 S ATOM 0 H CYS A 165 96.965 9.413 9.990 1.00 6.77 H new ATOM 0 HA CYS A 165 96.351 9.425 7.164 1.00 6.61 H new ATOM 0 HB2 CYS A 165 94.944 8.470 9.101 1.00 6.46 H new ATOM 0 HB3 CYS A 165 94.547 10.130 9.498 1.00 6.46 H new ATOM 0 HG CYS A 165 93.986 9.363 6.257 1.00 5.92 H new ATOM 898 N ARG A 166 96.638 11.837 6.710 1.00 7.27 N ATOM 899 CA ARG A 166 96.678 13.249 6.350 1.00 7.93 C ATOM 900 C ARG A 166 95.309 13.732 5.885 1.00 8.10 C ATOM 901 O ARG A 166 94.815 14.753 6.358 1.00 0.00 O ATOM 902 CB ARG A 166 97.716 13.488 5.252 1.00 7.96 C ATOM 903 CG ARG A 166 99.152 13.332 5.727 1.00 7.80 C ATOM 904 CD ARG A 166 100.102 14.222 4.943 1.00 8.18 C ATOM 905 NE ARG A 166 100.026 13.977 3.503 1.00 8.38 N ATOM 906 CZ ARG A 166 99.302 14.708 2.656 1.00 8.69 C ATOM 907 NH1 ARG A 166 98.580 15.732 3.093 1.00 8.85 N ATOM 908 NH2 ARG A 166 99.302 14.412 1.364 1.00 9.07 N ATOM 0 H ARG A 166 97.008 11.210 5.996 1.00 7.27 H new ATOM 0 HA ARG A 166 96.960 13.816 7.237 1.00 7.93 H new ATOM 0 HB2 ARG A 166 97.535 12.790 4.434 1.00 7.96 H new ATOM 0 HB3 ARG A 166 97.582 14.492 4.850 1.00 7.96 H new ATOM 0 HG2 ARG A 166 99.214 13.578 6.787 1.00 7.80 H new ATOM 0 HG3 ARG A 166 99.459 12.291 5.623 1.00 7.80 H new ATOM 0 HD2 ARG A 166 99.868 15.267 5.145 1.00 8.18 H new ATOM 0 HD3 ARG A 166 101.123 14.052 5.286 1.00 8.18 H new ATOM 0 HE ARG A 166 100.561 13.197 3.123 1.00 8.38 H new ATOM 0 HH11 ARG A 166 98.576 15.966 4.086 1.00 8.85 H new ATOM 0 HH12 ARG A 166 98.029 16.285 2.436 1.00 8.85 H new ATOM 0 HH21 ARG A 166 99.855 13.627 1.021 1.00 9.07 H new ATOM 0 HH22 ARG A 166 98.749 14.969 0.713 1.00 9.07 H new