USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 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 307 GLN : amide:sc= 0.715 K(o=1.9,f=-5.2!) USER MOD Set 1.2: A 309 THR OG1 : rot 100:sc= 1.2 USER MOD Set 2.1: A 303 ASN : amide:sc= 1.14 K(o=3.3,f=1.1) USER MOD Set 2.2: A 305 THR OG1 : rot 85:sc= 2.21 USER MOD Single : A 290 SER OG : rot 180:sc= 0.00602 USER MOD Single : A 291 THR OG1 : rot -120:sc= -0.394 USER MOD Single : A 293 SER OG : rot 180:sc= 0 USER MOD Single : A 297 TYR OH : rot 180:sc= -0.0152 USER MOD Single : A 301 HIS : no HE2:sc= -11.9! C(o=-12!,f=-7.6!) USER MOD Single : A 302 ASN : amide:sc=-0.00918 X(o=-0.0092,f=0) USER MOD Single : A 306 THR OG1 : rot 180:sc= 0 USER MOD Single : B 222 THR OG1 : rot 180:sc= 0.017 USER MOD Single : B 227 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 282 -9.862 5.983 3.609 1.00 15.00 N ATOM 44 CA LEU A 282 -8.462 5.612 3.765 1.00 15.00 C ATOM 45 C LEU A 282 -8.037 5.822 5.219 1.00 15.00 C ATOM 46 O LEU A 282 -8.090 6.942 5.728 1.00 15.00 O ATOM 47 CB LEU A 282 -7.580 6.453 2.834 1.00 15.00 C ATOM 48 CG LEU A 282 -6.081 6.138 2.892 1.00 15.00 C ATOM 49 CD1 LEU A 282 -5.810 4.728 2.394 1.00 15.00 C ATOM 50 CD2 LEU A 282 -5.295 7.153 2.078 1.00 15.00 C ATOM 0 HA LEU A 282 -8.341 4.561 3.501 1.00 15.00 H new ATOM 0 HB2 LEU A 282 -7.925 6.313 1.809 1.00 15.00 H new ATOM 0 HB3 LEU A 282 -7.723 7.506 3.078 1.00 15.00 H new ATOM 0 HG LEU A 282 -5.755 6.201 3.930 1.00 15.00 H new ATOM 0 HD11 LEU A 282 -4.740 4.524 2.443 1.00 15.00 H new ATOM 0 HD12 LEU A 282 -6.345 4.012 3.018 1.00 15.00 H new ATOM 0 HD13 LEU A 282 -6.150 4.635 1.363 1.00 15.00 H new ATOM 0 HD21 LEU A 282 -4.232 6.916 2.129 1.00 15.00 H new ATOM 0 HD22 LEU A 282 -5.625 7.120 1.040 1.00 15.00 H new ATOM 0 HD23 LEU A 282 -5.464 8.152 2.481 1.00 15.00 H new ATOM 62 N PRO A 283 -7.636 4.746 5.911 1.00 15.00 N ATOM 63 CA PRO A 283 -7.214 4.812 7.317 1.00 15.00 C ATOM 64 C PRO A 283 -5.884 5.546 7.503 1.00 15.00 C ATOM 65 O PRO A 283 -4.943 5.347 6.736 1.00 15.00 O ATOM 66 CB PRO A 283 -7.065 3.338 7.725 1.00 15.00 C ATOM 67 CG PRO A 283 -7.712 2.550 6.635 1.00 15.00 C ATOM 68 CD PRO A 283 -7.575 3.376 5.392 1.00 15.00 C ATOM 0 HA PRO A 283 -7.932 5.367 7.920 1.00 15.00 H new ATOM 0 HB2 PRO A 283 -6.015 3.066 7.834 1.00 15.00 H new ATOM 0 HB3 PRO A 283 -7.545 3.147 8.685 1.00 15.00 H new ATOM 0 HG2 PRO A 283 -7.229 1.580 6.515 1.00 15.00 H new ATOM 0 HG3 PRO A 283 -8.761 2.357 6.862 1.00 15.00 H new ATOM 0 HD2 PRO A 283 -6.635 3.179 4.876 1.00 15.00 H new ATOM 0 HD3 PRO A 283 -8.377 3.175 4.681 1.00 15.00 H new ATOM 76 N PRO A 284 -5.792 6.402 8.536 1.00 15.00 N ATOM 77 CA PRO A 284 -4.556 7.124 8.865 1.00 15.00 C ATOM 78 C PRO A 284 -3.420 6.171 9.242 1.00 15.00 C ATOM 79 O PRO A 284 -3.607 5.252 10.041 1.00 15.00 O ATOM 80 CB PRO A 284 -4.949 7.994 10.066 1.00 15.00 C ATOM 81 CG PRO A 284 -6.177 7.362 10.625 1.00 15.00 C ATOM 82 CD PRO A 284 -6.888 6.734 9.462 1.00 15.00 C ATOM 0 HA PRO A 284 -4.182 7.700 8.018 1.00 15.00 H new ATOM 0 HB2 PRO A 284 -4.150 8.025 10.807 1.00 15.00 H new ATOM 0 HB3 PRO A 284 -5.140 9.023 9.761 1.00 15.00 H new ATOM 0 HG2 PRO A 284 -5.923 6.614 11.376 1.00 15.00 H new ATOM 0 HG3 PRO A 284 -6.809 8.103 11.114 1.00 15.00 H new ATOM 0 HD2 PRO A 284 -7.444 5.846 9.762 1.00 15.00 H new ATOM 0 HD3 PRO A 284 -7.603 7.420 9.009 1.00 15.00 H new ATOM 90 N GLY A 285 -2.246 6.404 8.667 1.00 15.00 N ATOM 91 CA GLY A 285 -1.114 5.525 8.904 1.00 15.00 C ATOM 92 C GLY A 285 -0.809 4.677 7.688 1.00 15.00 C ATOM 93 O GLY A 285 0.187 3.948 7.646 1.00 15.00 O ATOM 0 H GLY A 285 -2.057 7.186 8.040 1.00 15.00 H new ATOM 0 HA2 GLY A 285 -0.238 6.119 9.164 1.00 15.00 H new ATOM 0 HA3 GLY A 285 -1.325 4.879 9.756 1.00 15.00 H new ATOM 97 N TRP A 286 -1.670 4.796 6.690 1.00 15.00 N ATOM 98 CA TRP A 286 -1.540 4.040 5.458 1.00 15.00 C ATOM 99 C TRP A 286 -0.701 4.789 4.439 1.00 15.00 C ATOM 100 O TRP A 286 -1.098 5.847 3.948 1.00 15.00 O ATOM 101 CB TRP A 286 -2.929 3.752 4.871 1.00 15.00 C ATOM 102 CG TRP A 286 -3.580 2.537 5.450 1.00 15.00 C ATOM 103 CD1 TRP A 286 -3.694 2.215 6.772 1.00 15.00 C ATOM 104 CD2 TRP A 286 -4.198 1.473 4.720 1.00 15.00 C ATOM 105 NE1 TRP A 286 -4.323 1.002 6.909 1.00 15.00 N ATOM 106 CE2 TRP A 286 -4.640 0.524 5.665 1.00 15.00 C ATOM 107 CE3 TRP A 286 -4.416 1.220 3.359 1.00 15.00 C ATOM 108 CZ2 TRP A 286 -5.280 -0.656 5.292 1.00 15.00 C ATOM 109 CZ3 TRP A 286 -5.039 0.045 2.998 1.00 15.00 C ATOM 110 CH2 TRP A 286 -5.462 -0.883 3.957 1.00 15.00 C ATOM 0 H TRP A 286 -2.477 5.419 6.713 1.00 15.00 H new ATOM 0 HA TRP A 286 -1.038 3.101 5.691 1.00 15.00 H new ATOM 0 HB2 TRP A 286 -3.573 4.615 5.041 1.00 15.00 H new ATOM 0 HB3 TRP A 286 -2.840 3.628 3.792 1.00 15.00 H new ATOM 0 HD1 TRP A 286 -3.341 2.825 7.590 1.00 15.00 H new ATOM 0 HE1 TRP A 286 -4.522 0.533 7.793 1.00 15.00 H new ATOM 0 HE3 TRP A 286 -4.102 1.931 2.609 1.00 15.00 H new ATOM 0 HZ2 TRP A 286 -5.620 -1.366 6.032 1.00 15.00 H new ATOM 0 HZ3 TRP A 286 -5.205 -0.165 1.952 1.00 15.00 H new ATOM 0 HH2 TRP A 286 -5.941 -1.796 3.635 1.00 15.00 H new ATOM 121 N GLU A 287 0.462 4.241 4.131 1.00 15.00 N ATOM 122 CA GLU A 287 1.302 4.795 3.093 1.00 15.00 C ATOM 123 C GLU A 287 1.070 4.036 1.799 1.00 15.00 C ATOM 124 O GLU A 287 1.163 2.807 1.762 1.00 15.00 O ATOM 125 CB GLU A 287 2.773 4.725 3.501 1.00 15.00 C ATOM 126 CG GLU A 287 3.380 6.074 3.858 1.00 15.00 C ATOM 127 CD GLU A 287 2.632 6.800 4.960 1.00 15.00 C ATOM 128 OE1 GLU A 287 2.959 6.584 6.144 1.00 15.00 O1- ATOM 129 OE2 GLU A 287 1.737 7.611 4.644 1.00 15.00 O ATOM 0 H GLU A 287 0.843 3.412 4.588 1.00 15.00 H new ATOM 0 HA GLU A 287 1.044 5.843 2.943 1.00 15.00 H new ATOM 0 HB2 GLU A 287 2.871 4.056 4.356 1.00 15.00 H new ATOM 0 HB3 GLU A 287 3.346 4.285 2.685 1.00 15.00 H new ATOM 0 HG2 GLU A 287 4.415 5.928 4.167 1.00 15.00 H new ATOM 0 HG3 GLU A 287 3.399 6.702 2.967 1.00 15.00 H new ATOM 136 N VAL A 288 0.761 4.762 0.741 1.00 15.00 N ATOM 137 CA VAL A 288 0.513 4.139 -0.544 1.00 15.00 C ATOM 138 C VAL A 288 1.814 4.028 -1.337 1.00 15.00 C ATOM 139 O VAL A 288 2.316 5.001 -1.895 1.00 15.00 O ATOM 140 CB VAL A 288 -0.566 4.902 -1.363 1.00 15.00 C ATOM 141 CG1 VAL A 288 -1.898 4.881 -0.636 1.00 15.00 C ATOM 142 CG2 VAL A 288 -0.160 6.343 -1.646 1.00 15.00 C ATOM 0 H VAL A 288 0.676 5.778 0.746 1.00 15.00 H new ATOM 0 HA VAL A 288 0.125 3.138 -0.356 1.00 15.00 H new ATOM 0 HB VAL A 288 -0.663 4.388 -2.319 1.00 15.00 H new ATOM 0 HG11 VAL A 288 -2.642 5.420 -1.223 1.00 15.00 H new ATOM 0 HG12 VAL A 288 -2.222 3.849 -0.499 1.00 15.00 H new ATOM 0 HG13 VAL A 288 -1.789 5.359 0.337 1.00 15.00 H new ATOM 0 HG21 VAL A 288 -0.944 6.836 -2.220 1.00 15.00 H new ATOM 0 HG22 VAL A 288 -0.013 6.871 -0.704 1.00 15.00 H new ATOM 0 HG23 VAL A 288 0.769 6.354 -2.216 1.00 15.00 H new ATOM 152 N ARG A 289 2.389 2.836 -1.354 1.00 15.00 N ATOM 153 CA ARG A 289 3.616 2.630 -2.090 1.00 15.00 C ATOM 154 C ARG A 289 3.245 2.136 -3.484 1.00 15.00 C ATOM 155 O ARG A 289 2.804 1.003 -3.664 1.00 15.00 O ATOM 156 CB ARG A 289 4.551 1.672 -1.319 1.00 15.00 C ATOM 157 CG ARG A 289 6.021 1.750 -1.719 1.00 15.00 C ATOM 158 CD ARG A 289 6.279 1.216 -3.119 1.00 15.00 C ATOM 159 NE ARG A 289 7.683 1.347 -3.500 1.00 15.00 N ATOM 160 CZ ARG A 289 8.355 0.462 -4.239 1.00 15.00 C ATOM 161 NH1 ARG A 289 7.781 -0.669 -4.618 1.00 15.00 N1+ ATOM 162 NH2 ARG A 289 9.616 0.703 -4.573 1.00 15.00 N ATOM 0 H ARG A 289 2.029 2.011 -0.873 1.00 15.00 H new ATOM 0 HA ARG A 289 4.179 3.557 -2.199 1.00 15.00 H new ATOM 0 HB2 ARG A 289 4.468 1.886 -0.253 1.00 15.00 H new ATOM 0 HB3 ARG A 289 4.203 0.650 -1.468 1.00 15.00 H new ATOM 0 HG2 ARG A 289 6.354 2.787 -1.663 1.00 15.00 H new ATOM 0 HG3 ARG A 289 6.618 1.185 -1.004 1.00 15.00 H new ATOM 0 HD2 ARG A 289 5.986 0.167 -3.168 1.00 15.00 H new ATOM 0 HD3 ARG A 289 5.657 1.755 -3.834 1.00 15.00 H new ATOM 0 HE ARG A 289 8.186 2.174 -3.178 1.00 15.00 H new ATOM 0 HH11 ARG A 289 6.819 -0.869 -4.345 1.00 15.00 H new ATOM 0 HH12 ARG A 289 8.301 -1.341 -5.183 1.00 15.00 H new ATOM 0 HH21 ARG A 289 10.070 1.563 -4.265 1.00 15.00 H new ATOM 0 HH22 ARG A 289 10.132 0.028 -5.138 1.00 15.00 H new ATOM 176 N SER A 290 3.344 3.035 -4.448 1.00 15.00 N ATOM 177 CA SER A 290 2.864 2.784 -5.796 1.00 15.00 C ATOM 178 C SER A 290 4.019 2.509 -6.752 1.00 15.00 C ATOM 179 O SER A 290 5.117 3.045 -6.589 1.00 15.00 O ATOM 180 CB SER A 290 2.077 4.008 -6.267 1.00 15.00 C ATOM 181 OG SER A 290 2.847 5.188 -6.104 1.00 15.00 O ATOM 0 H SER A 290 3.759 3.958 -4.319 1.00 15.00 H new ATOM 0 HA SER A 290 2.225 1.901 -5.788 1.00 15.00 H new ATOM 0 HB2 SER A 290 1.801 3.889 -7.315 1.00 15.00 H new ATOM 0 HB3 SER A 290 1.149 4.091 -5.701 1.00 15.00 H new ATOM 0 HG SER A 290 2.330 5.961 -6.412 1.00 15.00 H new ATOM 187 N THR A 291 3.766 1.685 -7.757 1.00 15.00 N ATOM 188 CA THR A 291 4.753 1.436 -8.789 1.00 15.00 C ATOM 189 C THR A 291 4.119 1.569 -10.171 1.00 15.00 C ATOM 190 O THR A 291 2.929 1.261 -10.353 1.00 15.00 O ATOM 191 CB THR A 291 5.424 0.057 -8.623 1.00 15.00 C ATOM 192 OG1 THR A 291 4.430 -0.968 -8.501 1.00 15.00 O ATOM 193 CG2 THR A 291 6.320 0.044 -7.392 1.00 15.00 C ATOM 0 H THR A 291 2.888 1.180 -7.877 1.00 15.00 H new ATOM 0 HA THR A 291 5.536 2.188 -8.687 1.00 15.00 H new ATOM 0 HB THR A 291 6.032 -0.134 -9.507 1.00 15.00 H new ATOM 0 HG1 THR A 291 4.536 -1.426 -7.641 1.00 15.00 H new ATOM 0 HG21 THR A 291 6.785 -0.937 -7.291 1.00 15.00 H new ATOM 0 HG22 THR A 291 7.094 0.804 -7.498 1.00 15.00 H new ATOM 0 HG23 THR A 291 5.723 0.256 -6.505 1.00 15.00 H new ATOM 201 N VAL A 292 4.936 1.994 -11.135 1.00 15.00 N ATOM 202 CA VAL A 292 4.482 2.398 -12.468 1.00 15.00 C ATOM 203 C VAL A 292 3.762 1.265 -13.208 1.00 15.00 C ATOM 204 O VAL A 292 3.083 1.498 -14.209 1.00 15.00 O ATOM 205 CB VAL A 292 5.667 2.914 -13.319 1.00 15.00 C ATOM 206 CG1 VAL A 292 6.590 1.778 -13.731 1.00 15.00 C ATOM 207 CG2 VAL A 292 5.177 3.687 -14.536 1.00 15.00 C ATOM 0 H VAL A 292 5.946 2.069 -11.011 1.00 15.00 H new ATOM 0 HA VAL A 292 3.764 3.205 -12.323 1.00 15.00 H new ATOM 0 HB VAL A 292 6.242 3.600 -12.696 1.00 15.00 H new ATOM 0 HG11 VAL A 292 7.412 2.175 -14.327 1.00 15.00 H new ATOM 0 HG12 VAL A 292 6.989 1.293 -12.841 1.00 15.00 H new ATOM 0 HG13 VAL A 292 6.032 1.051 -14.321 1.00 15.00 H new ATOM 0 HG21 VAL A 292 6.033 4.037 -15.114 1.00 15.00 H new ATOM 0 HG22 VAL A 292 4.561 3.036 -15.157 1.00 15.00 H new ATOM 0 HG23 VAL A 292 4.586 4.543 -14.210 1.00 15.00 H new ATOM 217 N SER A 293 3.911 0.042 -12.715 1.00 15.00 N ATOM 218 CA SER A 293 3.199 -1.104 -13.265 1.00 15.00 C ATOM 219 C SER A 293 1.683 -0.904 -13.180 1.00 15.00 C ATOM 220 O SER A 293 0.916 -1.627 -13.812 1.00 15.00 O ATOM 221 CB SER A 293 3.589 -2.372 -12.507 1.00 15.00 C ATOM 222 OG SER A 293 4.998 -2.489 -12.403 1.00 15.00 O ATOM 0 H SER A 293 4.523 -0.182 -11.930 1.00 15.00 H new ATOM 0 HA SER A 293 3.477 -1.203 -14.314 1.00 15.00 H new ATOM 0 HB2 SER A 293 3.148 -2.355 -11.511 1.00 15.00 H new ATOM 0 HB3 SER A 293 3.185 -3.245 -13.019 1.00 15.00 H new ATOM 0 HG SER A 293 5.223 -3.307 -11.913 1.00 15.00 H new ATOM 228 N GLY A 294 1.262 0.070 -12.381 1.00 15.00 N ATOM 229 CA GLY A 294 -0.148 0.299 -12.170 1.00 15.00 C ATOM 230 C GLY A 294 -0.663 -0.502 -11.001 1.00 15.00 C ATOM 231 O GLY A 294 -1.855 -0.801 -10.911 1.00 15.00 O ATOM 0 H GLY A 294 1.878 0.706 -11.875 1.00 15.00 H new ATOM 0 HA2 GLY A 294 -0.324 1.360 -11.993 1.00 15.00 H new ATOM 0 HA3 GLY A 294 -0.701 0.030 -13.070 1.00 15.00 H new ATOM 235 N ARG A 295 0.243 -0.843 -10.095 1.00 15.00 N ATOM 236 CA ARG A 295 -0.121 -1.616 -8.920 1.00 15.00 C ATOM 237 C ARG A 295 0.173 -0.818 -7.660 1.00 15.00 C ATOM 238 O ARG A 295 1.327 -0.484 -7.365 1.00 15.00 O ATOM 239 CB ARG A 295 0.612 -2.969 -8.874 1.00 15.00 C ATOM 240 CG ARG A 295 2.120 -2.844 -8.964 1.00 15.00 C ATOM 241 CD ARG A 295 2.820 -4.187 -8.824 1.00 15.00 C ATOM 242 NE ARG A 295 4.269 -4.025 -8.690 1.00 15.00 N ATOM 243 CZ ARG A 295 5.129 -5.035 -8.523 1.00 15.00 C ATOM 244 NH1 ARG A 295 4.701 -6.293 -8.502 1.00 15.00 N1+ ATOM 245 NH2 ARG A 295 6.426 -4.787 -8.382 1.00 15.00 N ATOM 0 H ARG A 295 1.231 -0.597 -10.152 1.00 15.00 H new ATOM 0 HA ARG A 295 -1.190 -1.823 -8.978 1.00 15.00 H new ATOM 0 HB2 ARG A 295 0.353 -3.482 -7.948 1.00 15.00 H new ATOM 0 HB3 ARG A 295 0.258 -3.593 -9.694 1.00 15.00 H new ATOM 0 HG2 ARG A 295 2.389 -2.395 -9.920 1.00 15.00 H new ATOM 0 HG3 ARG A 295 2.474 -2.169 -8.184 1.00 15.00 H new ATOM 0 HD2 ARG A 295 2.429 -4.713 -7.953 1.00 15.00 H new ATOM 0 HD3 ARG A 295 2.601 -4.805 -9.694 1.00 15.00 H new ATOM 0 HE ARG A 295 4.648 -3.079 -8.726 1.00 15.00 H new ATOM 0 HH11 ARG A 295 3.708 -6.496 -8.614 1.00 15.00 H new ATOM 0 HH12 ARG A 295 5.366 -7.056 -8.374 1.00 15.00 H new ATOM 0 HH21 ARG A 295 6.766 -3.826 -8.401 1.00 15.00 H new ATOM 0 HH22 ARG A 295 7.082 -5.558 -8.255 1.00 15.00 H new ATOM 259 N ILE A 296 -0.880 -0.478 -6.946 1.00 15.00 N ATOM 260 CA ILE A 296 -0.746 0.146 -5.647 1.00 15.00 C ATOM 261 C ILE A 296 -0.716 -0.964 -4.604 1.00 15.00 C ATOM 262 O ILE A 296 -1.414 -1.968 -4.747 1.00 15.00 O ATOM 263 CB ILE A 296 -1.895 1.162 -5.379 1.00 15.00 C ATOM 264 CG1 ILE A 296 -1.599 2.034 -4.143 1.00 15.00 C ATOM 265 CG2 ILE A 296 -3.237 0.448 -5.228 1.00 15.00 C ATOM 266 CD1 ILE A 296 -2.096 1.458 -2.831 1.00 15.00 C ATOM 0 H ILE A 296 -1.844 -0.625 -7.246 1.00 15.00 H new ATOM 0 HA ILE A 296 0.177 0.724 -5.601 1.00 15.00 H new ATOM 0 HB ILE A 296 -1.956 1.821 -6.245 1.00 15.00 H new ATOM 0 HG12 ILE A 296 -0.522 2.188 -4.073 1.00 15.00 H new ATOM 0 HG13 ILE A 296 -2.052 3.014 -4.289 1.00 15.00 H new ATOM 0 HG21 ILE A 296 -4.021 1.182 -5.042 1.00 15.00 H new ATOM 0 HG22 ILE A 296 -3.463 -0.100 -6.143 1.00 15.00 H new ATOM 0 HG23 ILE A 296 -3.186 -0.249 -4.391 1.00 15.00 H new ATOM 0 HD11 ILE A 296 -1.844 2.137 -2.017 1.00 15.00 H new ATOM 0 HD12 ILE A 296 -3.178 1.331 -2.876 1.00 15.00 H new ATOM 0 HD13 ILE A 296 -1.624 0.491 -2.656 1.00 15.00 H new ATOM 278 N TYR A 297 0.109 -0.814 -3.585 1.00 15.00 N ATOM 279 CA TYR A 297 0.312 -1.893 -2.642 1.00 15.00 C ATOM 280 C TYR A 297 0.642 -1.298 -1.310 1.00 15.00 C ATOM 281 O TYR A 297 1.449 -0.363 -1.197 1.00 15.00 O ATOM 282 CB TYR A 297 1.354 -2.925 -3.122 1.00 15.00 C ATOM 283 CG TYR A 297 2.813 -2.639 -2.837 1.00 15.00 C ATOM 284 CD1 TYR A 297 3.560 -1.844 -3.689 1.00 15.00 C ATOM 285 CD2 TYR A 297 3.456 -3.204 -1.735 1.00 15.00 C ATOM 286 CE1 TYR A 297 4.898 -1.614 -3.455 1.00 15.00 C ATOM 287 CE2 TYR A 297 4.793 -2.971 -1.493 1.00 15.00 C ATOM 288 CZ TYR A 297 5.510 -2.176 -2.354 1.00 15.00 C ATOM 289 OH TYR A 297 6.844 -1.941 -2.121 1.00 15.00 O ATOM 0 H TYR A 297 0.642 0.034 -3.392 1.00 15.00 H new ATOM 0 HA TYR A 297 -0.608 -2.471 -2.554 1.00 15.00 H new ATOM 0 HB2 TYR A 297 1.107 -3.886 -2.671 1.00 15.00 H new ATOM 0 HB3 TYR A 297 1.239 -3.040 -4.200 1.00 15.00 H new ATOM 0 HD1 TYR A 297 3.087 -1.397 -4.551 1.00 15.00 H new ATOM 0 HD2 TYR A 297 2.897 -3.835 -1.060 1.00 15.00 H new ATOM 0 HE1 TYR A 297 5.467 -0.995 -4.133 1.00 15.00 H new ATOM 0 HE2 TYR A 297 5.274 -3.411 -0.632 1.00 15.00 H new ATOM 0 HH TYR A 297 7.121 -2.408 -1.305 1.00 15.00 H new ATOM 299 N PHE A 298 -0.009 -1.812 -0.311 1.00 15.00 N ATOM 300 CA PHE A 298 -0.050 -1.142 0.930 1.00 15.00 C ATOM 301 C PHE A 298 1.042 -1.496 1.870 1.00 15.00 C ATOM 302 O PHE A 298 1.355 -2.663 2.094 1.00 15.00 O ATOM 303 CB PHE A 298 -1.385 -1.303 1.579 1.00 15.00 C ATOM 304 CG PHE A 298 -2.145 -0.091 1.288 1.00 15.00 C ATOM 305 CD1 PHE A 298 -1.736 1.097 1.855 1.00 15.00 C ATOM 306 CD2 PHE A 298 -3.211 -0.105 0.418 1.00 15.00 C ATOM 307 CE1 PHE A 298 -2.381 2.256 1.573 1.00 15.00 C ATOM 308 CE2 PHE A 298 -3.868 1.061 0.136 1.00 15.00 C ATOM 309 CZ PHE A 298 -3.446 2.234 0.719 1.00 15.00 C ATOM 0 H PHE A 298 -0.517 -2.696 -0.342 1.00 15.00 H new ATOM 0 HA PHE A 298 0.115 -0.092 0.689 1.00 15.00 H new ATOM 0 HB2 PHE A 298 -1.899 -2.183 1.193 1.00 15.00 H new ATOM 0 HB3 PHE A 298 -1.277 -1.443 2.655 1.00 15.00 H new ATOM 0 HD1 PHE A 298 -0.893 1.105 2.531 1.00 15.00 H new ATOM 0 HD2 PHE A 298 -3.527 -1.031 -0.039 1.00 15.00 H new ATOM 0 HE1 PHE A 298 -2.056 3.185 2.018 1.00 15.00 H new ATOM 0 HE2 PHE A 298 -4.711 1.061 -0.539 1.00 15.00 H new ATOM 0 HZ PHE A 298 -3.967 3.154 0.497 1.00 15.00 H new ATOM 319 N VAL A 299 1.552 -0.435 2.455 1.00 15.00 N ATOM 320 CA VAL A 299 2.620 -0.480 3.392 1.00 15.00 C ATOM 321 C VAL A 299 2.273 0.469 4.537 1.00 15.00 C ATOM 322 O VAL A 299 2.552 1.671 4.502 1.00 15.00 O ATOM 323 CB VAL A 299 3.944 -0.076 2.704 1.00 15.00 C ATOM 324 CG1 VAL A 299 4.382 -1.154 1.720 1.00 15.00 C ATOM 325 CG2 VAL A 299 3.783 1.242 1.965 1.00 15.00 C ATOM 0 H VAL A 299 1.213 0.510 2.276 1.00 15.00 H new ATOM 0 HA VAL A 299 2.755 -1.489 3.783 1.00 15.00 H new ATOM 0 HB VAL A 299 4.704 0.038 3.477 1.00 15.00 H new ATOM 0 HG11 VAL A 299 5.316 -0.854 1.244 1.00 15.00 H new ATOM 0 HG12 VAL A 299 4.531 -2.094 2.252 1.00 15.00 H new ATOM 0 HG13 VAL A 299 3.613 -1.286 0.959 1.00 15.00 H new ATOM 0 HG21 VAL A 299 4.726 1.509 1.488 1.00 15.00 H new ATOM 0 HG22 VAL A 299 3.008 1.141 1.206 1.00 15.00 H new ATOM 0 HG23 VAL A 299 3.500 2.023 2.671 1.00 15.00 H new ATOM 335 N ASP A 300 1.603 -0.061 5.532 1.00 15.00 N ATOM 336 CA ASP A 300 1.180 0.752 6.649 1.00 15.00 C ATOM 337 C ASP A 300 2.275 0.739 7.693 1.00 15.00 C ATOM 338 O ASP A 300 2.713 -0.325 8.139 1.00 15.00 O ATOM 339 CB ASP A 300 -0.171 0.262 7.197 1.00 15.00 C ATOM 340 CG ASP A 300 -0.157 -0.045 8.681 1.00 15.00 C ATOM 341 OD1 ASP A 300 -0.095 0.900 9.494 1.00 15.00 O1- ATOM 342 OD2 ASP A 300 -0.204 -1.238 9.036 1.00 15.00 O ATOM 0 H ASP A 300 1.340 -1.045 5.592 1.00 15.00 H new ATOM 0 HA ASP A 300 1.020 1.783 6.333 1.00 15.00 H new ATOM 0 HB2 ASP A 300 -0.928 1.021 7.000 1.00 15.00 H new ATOM 0 HB3 ASP A 300 -0.469 -0.635 6.653 1.00 15.00 H new ATOM 347 N HIS A 301 2.751 1.925 8.039 1.00 15.00 N ATOM 348 CA HIS A 301 3.905 2.049 8.915 1.00 15.00 C ATOM 349 C HIS A 301 3.489 1.962 10.382 1.00 15.00 C ATOM 350 O HIS A 301 4.335 1.818 11.266 1.00 15.00 O ATOM 351 CB HIS A 301 4.646 3.378 8.702 1.00 15.00 C ATOM 352 CG HIS A 301 5.137 3.674 7.306 1.00 15.00 C ATOM 353 ND1 HIS A 301 5.273 4.960 6.837 1.00 15.00 N ATOM 354 CD2 HIS A 301 5.619 2.876 6.322 1.00 15.00 C ATOM 355 CE1 HIS A 301 5.821 4.936 5.641 1.00 15.00 C ATOM 356 NE2 HIS A 301 6.051 3.684 5.302 1.00 15.00 N ATOM 0 H HIS A 301 2.357 2.813 7.728 1.00 15.00 H new ATOM 0 HA HIS A 301 4.572 1.224 8.664 1.00 15.00 H new ATOM 0 HB2 HIS A 301 3.983 4.188 9.006 1.00 15.00 H new ATOM 0 HB3 HIS A 301 5.504 3.399 9.374 1.00 15.00 H new ATOM 0 HD1 HIS A 301 4.992 5.802 7.339 1.00 15.00 H new ATOM 0 HD2 HIS A 301 5.656 1.797 6.338 1.00 15.00 H new ATOM 0 HE1 HIS A 301 6.046 5.802 5.036 1.00 15.00 H new ATOM 365 N ASN A 302 2.192 2.061 10.641 1.00 15.00 N ATOM 366 CA ASN A 302 1.692 2.124 12.010 1.00 15.00 C ATOM 367 C ASN A 302 1.488 0.723 12.572 1.00 15.00 C ATOM 368 O ASN A 302 2.117 0.337 13.559 1.00 15.00 O ATOM 369 CB ASN A 302 0.378 2.912 12.064 1.00 15.00 C ATOM 370 CG ASN A 302 -0.120 3.128 13.483 1.00 15.00 C ATOM 371 OD1 ASN A 302 0.238 4.108 14.133 1.00 15.00 O ATOM 372 ND2 ASN A 302 -0.961 2.225 13.965 1.00 15.00 N ATOM 0 H ASN A 302 1.468 2.099 9.924 1.00 15.00 H new ATOM 0 HA ASN A 302 2.434 2.638 12.621 1.00 15.00 H new ATOM 0 HB2 ASN A 302 0.520 3.879 11.582 1.00 15.00 H new ATOM 0 HB3 ASN A 302 -0.383 2.380 11.493 1.00 15.00 H new ATOM 0 HD21 ASN A 302 -1.336 2.329 14.908 1.00 15.00 H new ATOM 0 HD22 ASN A 302 -1.234 1.425 13.393 1.00 15.00 H new ATOM 379 N ASN A 303 0.613 -0.039 11.932 1.00 15.00 N ATOM 380 CA ASN A 303 0.321 -1.402 12.365 1.00 15.00 C ATOM 381 C ASN A 303 1.283 -2.385 11.702 1.00 15.00 C ATOM 382 O ASN A 303 1.394 -3.539 12.119 1.00 15.00 O ATOM 383 CB ASN A 303 -1.136 -1.765 12.035 1.00 15.00 C ATOM 384 CG ASN A 303 -1.553 -3.123 12.572 1.00 15.00 C ATOM 385 OD1 ASN A 303 -1.992 -3.243 13.715 1.00 15.00 O ATOM 386 ND2 ASN A 303 -1.449 -4.150 11.744 1.00 15.00 N ATOM 0 H ASN A 303 0.091 0.262 11.109 1.00 15.00 H new ATOM 0 HA ASN A 303 0.455 -1.464 13.445 1.00 15.00 H new ATOM 0 HB2 ASN A 303 -1.796 -1.001 12.447 1.00 15.00 H new ATOM 0 HB3 ASN A 303 -1.270 -1.753 10.953 1.00 15.00 H new ATOM 0 HD21 ASN A 303 -1.738 -5.080 12.047 1.00 15.00 H new ATOM 0 HD22 ASN A 303 -1.080 -4.011 10.803 1.00 15.00 H new ATOM 393 N ARG A 304 1.968 -1.909 10.662 1.00 15.00 N ATOM 394 CA ARG A 304 2.914 -2.713 9.901 1.00 15.00 C ATOM 395 C ARG A 304 2.177 -3.835 9.172 1.00 15.00 C ATOM 396 O ARG A 304 2.192 -4.995 9.590 1.00 15.00 O ATOM 397 CB ARG A 304 4.031 -3.248 10.808 1.00 15.00 C ATOM 398 CG ARG A 304 5.160 -3.939 10.066 1.00 15.00 C ATOM 399 CD ARG A 304 6.407 -4.041 10.930 1.00 15.00 C ATOM 400 NE ARG A 304 6.165 -4.768 12.175 1.00 15.00 N ATOM 401 CZ ARG A 304 6.858 -4.580 13.297 1.00 15.00 C ATOM 402 NH1 ARG A 304 7.816 -3.664 13.351 1.00 15.00 N1+ ATOM 403 NH2 ARG A 304 6.583 -5.296 14.379 1.00 15.00 N ATOM 0 H ARG A 304 1.879 -0.950 10.325 1.00 15.00 H new ATOM 0 HA ARG A 304 3.392 -2.085 9.149 1.00 15.00 H new ATOM 0 HB2 ARG A 304 4.444 -2.420 11.384 1.00 15.00 H new ATOM 0 HB3 ARG A 304 3.599 -3.949 11.522 1.00 15.00 H new ATOM 0 HG2 ARG A 304 4.842 -4.937 9.763 1.00 15.00 H new ATOM 0 HG3 ARG A 304 5.390 -3.387 9.155 1.00 15.00 H new ATOM 0 HD2 ARG A 304 7.195 -4.541 10.368 1.00 15.00 H new ATOM 0 HD3 ARG A 304 6.768 -3.039 11.162 1.00 15.00 H new ATOM 0 HE ARG A 304 5.418 -5.463 12.185 1.00 15.00 H new ATOM 0 HH11 ARG A 304 8.027 -3.097 12.529 1.00 15.00 H new ATOM 0 HH12 ARG A 304 8.342 -3.526 14.214 1.00 15.00 H new ATOM 0 HH21 ARG A 304 5.839 -5.993 14.354 1.00 15.00 H new ATOM 0 HH22 ARG A 304 7.116 -5.149 15.236 1.00 15.00 H new ATOM 417 N THR A 305 1.490 -3.458 8.100 1.00 15.00 N ATOM 418 CA THR A 305 0.648 -4.384 7.350 1.00 15.00 C ATOM 419 C THR A 305 0.782 -4.139 5.846 1.00 15.00 C ATOM 420 O THR A 305 1.048 -3.010 5.423 1.00 15.00 O ATOM 421 CB THR A 305 -0.831 -4.221 7.754 1.00 15.00 C ATOM 422 OG1 THR A 305 -0.917 -3.747 9.103 1.00 15.00 O ATOM 423 CG2 THR A 305 -1.577 -5.541 7.638 1.00 15.00 C ATOM 0 H THR A 305 1.500 -2.508 7.728 1.00 15.00 H new ATOM 0 HA THR A 305 0.979 -5.396 7.583 1.00 15.00 H new ATOM 0 HB THR A 305 -1.289 -3.500 7.077 1.00 15.00 H new ATOM 0 HG1 THR A 305 -0.846 -2.770 9.111 1.00 15.00 H new ATOM 0 HG21 THR A 305 -2.618 -5.398 7.929 1.00 15.00 H new ATOM 0 HG22 THR A 305 -1.534 -5.894 6.608 1.00 15.00 H new ATOM 0 HG23 THR A 305 -1.115 -6.279 8.294 1.00 15.00 H new ATOM 431 N THR A 306 0.614 -5.191 5.043 1.00 15.00 N ATOM 432 CA THR A 306 0.722 -5.068 3.593 1.00 15.00 C ATOM 433 C THR A 306 -0.486 -5.693 2.885 1.00 15.00 C ATOM 434 O THR A 306 -0.877 -6.822 3.185 1.00 15.00 O ATOM 435 CB THR A 306 2.030 -5.704 3.075 1.00 15.00 C ATOM 436 OG1 THR A 306 2.162 -7.057 3.548 1.00 15.00 O ATOM 437 CG2 THR A 306 3.233 -4.889 3.528 1.00 15.00 C ATOM 0 H THR A 306 0.404 -6.133 5.373 1.00 15.00 H new ATOM 0 HA THR A 306 0.739 -4.003 3.362 1.00 15.00 H new ATOM 0 HB THR A 306 1.990 -5.712 1.986 1.00 15.00 H new ATOM 0 HG1 THR A 306 2.996 -7.443 3.207 1.00 15.00 H new ATOM 0 HG21 THR A 306 4.147 -5.351 3.154 1.00 15.00 H new ATOM 0 HG22 THR A 306 3.153 -3.875 3.137 1.00 15.00 H new ATOM 0 HG23 THR A 306 3.262 -4.857 4.617 1.00 15.00 H new ATOM 445 N GLN A 307 -1.084 -4.950 1.953 1.00 15.00 N ATOM 446 CA GLN A 307 -2.303 -5.409 1.269 1.00 15.00 C ATOM 447 C GLN A 307 -2.397 -4.851 -0.152 1.00 15.00 C ATOM 448 O GLN A 307 -2.020 -3.720 -0.391 1.00 15.00 O ATOM 449 CB GLN A 307 -3.535 -4.963 2.055 1.00 15.00 C ATOM 450 CG GLN A 307 -4.478 -6.099 2.427 1.00 15.00 C ATOM 451 CD GLN A 307 -4.824 -6.989 1.245 1.00 15.00 C ATOM 452 OE1 GLN A 307 -5.753 -6.711 0.496 1.00 15.00 O ATOM 453 NE2 GLN A 307 -4.090 -8.079 1.081 1.00 15.00 N ATOM 0 H GLN A 307 -0.751 -4.034 1.653 1.00 15.00 H new ATOM 0 HA GLN A 307 -2.259 -6.497 1.213 1.00 15.00 H new ATOM 0 HB2 GLN A 307 -3.210 -4.462 2.966 1.00 15.00 H new ATOM 0 HB3 GLN A 307 -4.083 -4.228 1.465 1.00 15.00 H new ATOM 0 HG2 GLN A 307 -4.020 -6.704 3.209 1.00 15.00 H new ATOM 0 HG3 GLN A 307 -5.395 -5.682 2.843 1.00 15.00 H new ATOM 0 HE21 GLN A 307 -3.324 -8.279 1.724 1.00 15.00 H new ATOM 0 HE22 GLN A 307 -4.291 -8.718 0.312 1.00 15.00 H new ATOM 462 N PHE A 308 -2.944 -5.623 -1.085 1.00 15.00 N ATOM 463 CA PHE A 308 -3.140 -5.133 -2.454 1.00 15.00 C ATOM 464 C PHE A 308 -4.510 -4.483 -2.645 1.00 15.00 C ATOM 465 O PHE A 308 -4.742 -3.807 -3.645 1.00 15.00 O ATOM 466 CB PHE A 308 -2.942 -6.245 -3.489 1.00 15.00 C ATOM 467 CG PHE A 308 -1.523 -6.363 -3.972 1.00 15.00 C ATOM 468 CD1 PHE A 308 -0.920 -5.305 -4.628 1.00 15.00 C ATOM 469 CD2 PHE A 308 -0.798 -7.521 -3.782 1.00 15.00 C ATOM 470 CE1 PHE A 308 0.383 -5.398 -5.081 1.00 15.00 C ATOM 471 CE2 PHE A 308 0.500 -7.618 -4.228 1.00 15.00 C ATOM 472 CZ PHE A 308 1.095 -6.557 -4.876 1.00 15.00 C ATOM 0 H PHE A 308 -3.258 -6.580 -0.926 1.00 15.00 H new ATOM 0 HA PHE A 308 -2.378 -4.370 -2.613 1.00 15.00 H new ATOM 0 HB2 PHE A 308 -3.251 -7.196 -3.054 1.00 15.00 H new ATOM 0 HB3 PHE A 308 -3.594 -6.058 -4.342 1.00 15.00 H new ATOM 0 HD1 PHE A 308 -1.475 -4.393 -4.789 1.00 15.00 H new ATOM 0 HD2 PHE A 308 -1.254 -8.360 -3.278 1.00 15.00 H new ATOM 0 HE1 PHE A 308 0.840 -4.564 -5.594 1.00 15.00 H new ATOM 0 HE2 PHE A 308 1.056 -8.530 -4.069 1.00 15.00 H new ATOM 0 HZ PHE A 308 2.115 -6.635 -5.221 1.00 15.00 H new ATOM 482 N THR A 309 -5.426 -4.708 -1.713 1.00 15.00 N ATOM 483 CA THR A 309 -6.752 -4.115 -1.809 1.00 15.00 C ATOM 484 C THR A 309 -6.732 -2.682 -1.286 1.00 15.00 C ATOM 485 O THR A 309 -6.538 -2.452 -0.090 1.00 15.00 O ATOM 486 CB THR A 309 -7.795 -4.926 -1.017 1.00 15.00 C ATOM 487 OG1 THR A 309 -7.637 -6.324 -1.296 1.00 15.00 O ATOM 488 CG2 THR A 309 -9.209 -4.492 -1.375 1.00 15.00 C ATOM 0 H THR A 309 -5.277 -5.291 -0.889 1.00 15.00 H new ATOM 0 HA THR A 309 -7.034 -4.121 -2.862 1.00 15.00 H new ATOM 0 HB THR A 309 -7.635 -4.742 0.046 1.00 15.00 H new ATOM 0 HG1 THR A 309 -7.133 -6.747 -0.570 1.00 15.00 H new ATOM 0 HG21 THR A 309 -9.926 -5.080 -0.802 1.00 15.00 H new ATOM 0 HG22 THR A 309 -9.336 -3.435 -1.140 1.00 15.00 H new ATOM 0 HG23 THR A 309 -9.379 -4.649 -2.440 1.00 15.00 H new ATOM 496 N ASP A 310 -6.919 -1.726 -2.183 1.00 15.00 N ATOM 497 CA ASP A 310 -6.925 -0.322 -1.800 1.00 15.00 C ATOM 498 C ASP A 310 -8.350 0.136 -1.495 1.00 15.00 C ATOM 499 O ASP A 310 -9.236 0.063 -2.351 1.00 15.00 O ATOM 500 CB ASP A 310 -6.295 0.542 -2.900 1.00 15.00 C ATOM 501 CG ASP A 310 -6.228 2.013 -2.532 1.00 15.00 C ATOM 502 OD1 ASP A 310 -7.274 2.684 -2.558 1.00 15.00 O1- ATOM 503 OD2 ASP A 310 -5.126 2.510 -2.233 1.00 15.00 O ATOM 0 H ASP A 310 -7.068 -1.895 -3.178 1.00 15.00 H new ATOM 0 HA ASP A 310 -6.326 -0.204 -0.897 1.00 15.00 H new ATOM 0 HB2 ASP A 310 -5.289 0.179 -3.108 1.00 15.00 H new ATOM 0 HB3 ASP A 310 -6.871 0.429 -3.818 1.00 15.00 H new ATOM 508 N PRO A 311 -8.579 0.618 -0.263 1.00 15.00 N ATOM 509 CA PRO A 311 -9.911 0.992 0.225 1.00 15.00 C ATOM 510 C PRO A 311 -10.460 2.268 -0.412 1.00 15.00 C ATOM 511 O PRO A 311 -11.648 2.570 -0.279 1.00 15.00 O ATOM 512 CB PRO A 311 -9.697 1.188 1.726 1.00 15.00 C ATOM 513 CG PRO A 311 -8.269 1.587 1.846 1.00 15.00 C ATOM 514 CD PRO A 311 -7.541 0.839 0.762 1.00 15.00 C ATOM 0 HA PRO A 311 -10.651 0.231 -0.025 1.00 15.00 H new ATOM 0 HB2 PRO A 311 -10.359 1.956 2.125 1.00 15.00 H new ATOM 0 HB3 PRO A 311 -9.902 0.272 2.280 1.00 15.00 H new ATOM 0 HG2 PRO A 311 -8.152 2.664 1.724 1.00 15.00 H new ATOM 0 HG3 PRO A 311 -7.874 1.333 2.829 1.00 15.00 H new ATOM 0 HD2 PRO A 311 -6.705 1.417 0.368 1.00 15.00 H new ATOM 0 HD3 PRO A 311 -7.133 -0.103 1.129 1.00 15.00 H new ATOM 522 N ARG A 312 -9.599 3.034 -1.070 1.00 15.00 N ATOM 523 CA ARG A 312 -10.014 4.295 -1.671 1.00 15.00 C ATOM 524 C ARG A 312 -10.845 4.030 -2.922 1.00 15.00 C ATOM 525 O ARG A 312 -11.647 4.867 -3.334 1.00 15.00 O ATOM 526 CB ARG A 312 -8.796 5.161 -2.012 1.00 15.00 C ATOM 527 CG ARG A 312 -7.808 5.287 -0.863 1.00 15.00 C ATOM 528 CD ARG A 312 -6.478 5.872 -1.319 1.00 15.00 C ATOM 529 NE ARG A 312 -6.557 7.308 -1.581 1.00 15.00 N ATOM 530 CZ ARG A 312 -5.529 8.051 -1.992 1.00 15.00 C ATOM 531 NH1 ARG A 312 -4.369 7.482 -2.308 1.00 15.00 N1+ ATOM 532 NH2 ARG A 312 -5.678 9.363 -2.119 1.00 15.00 N ATOM 0 H ARG A 312 -8.614 2.806 -1.201 1.00 15.00 H new ATOM 0 HA ARG A 312 -10.625 4.837 -0.950 1.00 15.00 H new ATOM 0 HB2 ARG A 312 -8.286 4.735 -2.876 1.00 15.00 H new ATOM 0 HB3 ARG A 312 -9.135 6.156 -2.301 1.00 15.00 H new ATOM 0 HG2 ARG A 312 -8.235 5.920 -0.085 1.00 15.00 H new ATOM 0 HG3 ARG A 312 -7.640 4.306 -0.420 1.00 15.00 H new ATOM 0 HD2 ARG A 312 -5.723 5.687 -0.555 1.00 15.00 H new ATOM 0 HD3 ARG A 312 -6.150 5.359 -2.223 1.00 15.00 H new ATOM 0 HE ARG A 312 -7.455 7.771 -1.441 1.00 15.00 H new ATOM 0 HH11 ARG A 312 -4.261 6.470 -2.237 1.00 15.00 H new ATOM 0 HH12 ARG A 312 -3.587 8.057 -2.622 1.00 15.00 H new ATOM 0 HH21 ARG A 312 -6.575 9.798 -1.903 1.00 15.00 H new ATOM 0 HH22 ARG A 312 -4.896 9.937 -2.433 1.00 15.00 H new ATOM 546 N LEU A 313 -10.636 2.863 -3.528 1.00 15.00 N ATOM 547 CA LEU A 313 -11.423 2.444 -4.682 1.00 15.00 C ATOM 548 C LEU A 313 -12.707 1.777 -4.216 1.00 15.00 C ATOM 549 O LEU A 313 -12.635 0.633 -3.726 1.00 15.00 O ATOM 550 CB LEU A 313 -10.649 1.470 -5.583 1.00 15.00 C ATOM 551 CG LEU A 313 -9.440 2.045 -6.327 1.00 15.00 C ATOM 552 CD1 LEU A 313 -8.234 2.135 -5.413 1.00 15.00 C ATOM 553 CD2 LEU A 313 -9.118 1.196 -7.545 1.00 15.00 C ATOM 0 H LEU A 313 -9.926 2.191 -3.237 1.00 15.00 H new ATOM 0 HA LEU A 313 -11.649 3.338 -5.264 1.00 15.00 H new ATOM 0 HB2 LEU A 313 -10.308 0.636 -4.970 1.00 15.00 H new ATOM 0 HB3 LEU A 313 -11.341 1.062 -6.320 1.00 15.00 H new ATOM 0 HG LEU A 313 -9.691 3.053 -6.658 1.00 15.00 H new ATOM 0 HD11 LEU A 313 -7.389 2.546 -5.965 1.00 15.00 H new ATOM 0 HD12 LEU A 313 -8.465 2.783 -4.568 1.00 15.00 H new ATOM 0 HD13 LEU A 313 -7.979 1.140 -5.048 1.00 15.00 H new ATOM 0 HD21 LEU A 313 -8.257 1.616 -8.064 1.00 15.00 H new ATOM 0 HD22 LEU A 313 -8.890 0.178 -7.229 1.00 15.00 H new ATOM 0 HD23 LEU A 313 -9.976 1.184 -8.217 1.00 15.00 H new ATOM 566 N ASP B 221 -1.633 -9.225 -9.485 1.00 15.00 N ATOM 567 CA ASP B 221 -0.179 -9.269 -9.226 1.00 15.00 C ATOM 568 C ASP B 221 0.124 -10.350 -8.182 1.00 15.00 C ATOM 569 O ASP B 221 -0.782 -11.044 -7.715 1.00 15.00 O ATOM 570 CB ASP B 221 0.322 -7.881 -8.773 1.00 15.00 C ATOM 571 CG ASP B 221 1.837 -7.768 -8.754 1.00 15.00 C ATOM 572 OD1 ASP B 221 2.420 -7.389 -9.789 1.00 15.00 O ATOM 573 OD2 ASP B 221 2.452 -8.050 -7.710 1.00 15.00 O1- ATOM 0 HA ASP B 221 0.351 -9.526 -10.143 1.00 15.00 H new ATOM 0 HB2 ASP B 221 -0.084 -7.120 -9.439 1.00 15.00 H new ATOM 0 HB3 ASP B 221 -0.064 -7.670 -7.776 1.00 15.00 H new ATOM 578 N THR B 222 1.394 -10.507 -7.846 1.00 15.00 N ATOM 579 CA THR B 222 1.841 -11.473 -6.852 1.00 15.00 C ATOM 580 C THR B 222 1.443 -11.038 -5.441 1.00 15.00 C ATOM 581 O THR B 222 0.763 -10.039 -5.292 1.00 15.00 O ATOM 582 CB THR B 222 3.370 -11.642 -6.954 1.00 15.00 C ATOM 583 OG1 THR B 222 4.003 -10.352 -7.020 1.00 15.00 O ATOM 584 CG2 THR B 222 3.740 -12.458 -8.185 1.00 15.00 C ATOM 0 H THR B 222 2.152 -9.963 -8.259 1.00 15.00 H new ATOM 0 HA THR B 222 1.357 -12.429 -7.050 1.00 15.00 H new ATOM 0 HB THR B 222 3.717 -12.172 -6.067 1.00 15.00 H new ATOM 0 HG1 THR B 222 4.974 -10.467 -7.083 1.00 15.00 H new ATOM 0 HG21 THR B 222 4.823 -12.565 -8.238 1.00 15.00 H new ATOM 0 HG22 THR B 222 3.280 -13.444 -8.119 1.00 15.00 H new ATOM 0 HG23 THR B 222 3.382 -11.949 -9.080 1.00 15.00 H new ATOM 592 N PRO B 223 1.780 -11.814 -4.391 1.00 15.00 N ATOM 593 CA PRO B 223 1.549 -11.388 -3.001 1.00 15.00 C ATOM 594 C PRO B 223 2.336 -10.117 -2.649 1.00 15.00 C ATOM 595 O PRO B 223 3.435 -9.909 -3.172 1.00 15.00 O ATOM 596 CB PRO B 223 2.049 -12.577 -2.170 1.00 15.00 C ATOM 597 CG PRO B 223 2.943 -13.340 -3.086 1.00 15.00 C ATOM 598 CD PRO B 223 2.366 -13.162 -4.457 1.00 15.00 C ATOM 0 HA PRO B 223 0.504 -11.139 -2.819 1.00 15.00 H new ATOM 0 HB2 PRO B 223 2.587 -12.240 -1.284 1.00 15.00 H new ATOM 0 HB3 PRO B 223 1.219 -13.194 -1.824 1.00 15.00 H new ATOM 0 HG2 PRO B 223 3.965 -12.963 -3.039 1.00 15.00 H new ATOM 0 HG3 PRO B 223 2.979 -14.394 -2.810 1.00 15.00 H new ATOM 0 HD2 PRO B 223 3.131 -13.233 -5.230 1.00 15.00 H new ATOM 0 HD3 PRO B 223 1.615 -13.919 -4.681 1.00 15.00 H new ATOM 606 N PRO B 224 1.811 -9.259 -1.739 1.00 15.00 N ATOM 607 CA PRO B 224 2.438 -7.971 -1.443 1.00 15.00 C ATOM 608 C PRO B 224 3.746 -8.092 -0.664 1.00 15.00 C ATOM 609 O PRO B 224 3.853 -8.858 0.298 1.00 15.00 O ATOM 610 CB PRO B 224 1.391 -7.226 -0.614 1.00 15.00 C ATOM 611 CG PRO B 224 0.513 -8.274 -0.027 1.00 15.00 C ATOM 612 CD PRO B 224 0.593 -9.480 -0.927 1.00 15.00 C ATOM 0 HA PRO B 224 2.716 -7.459 -2.364 1.00 15.00 H new ATOM 0 HB2 PRO B 224 1.863 -6.630 0.167 1.00 15.00 H new ATOM 0 HB3 PRO B 224 0.817 -6.539 -1.236 1.00 15.00 H new ATOM 0 HG2 PRO B 224 0.837 -8.526 0.983 1.00 15.00 H new ATOM 0 HG3 PRO B 224 -0.514 -7.917 0.048 1.00 15.00 H new ATOM 0 HD2 PRO B 224 0.663 -10.402 -0.350 1.00 15.00 H new ATOM 0 HD3 PRO B 224 -0.293 -9.565 -1.556 1.00 15.00 H new ATOM 620 N PRO B 225 4.752 -7.313 -1.094 1.00 15.00 N ATOM 621 CA PRO B 225 6.063 -7.206 -0.426 1.00 15.00 C ATOM 622 C PRO B 225 5.969 -6.756 1.035 1.00 15.00 C ATOM 623 O PRO B 225 4.880 -6.522 1.558 1.00 15.00 O ATOM 624 CB PRO B 225 6.770 -6.113 -1.236 1.00 15.00 C ATOM 625 CG PRO B 225 6.120 -6.138 -2.569 1.00 15.00 C ATOM 626 CD PRO B 225 4.687 -6.481 -2.309 1.00 15.00 C ATOM 0 HA PRO B 225 6.568 -8.171 -0.398 1.00 15.00 H new ATOM 0 HB2 PRO B 225 6.660 -5.138 -0.762 1.00 15.00 H new ATOM 0 HB3 PRO B 225 7.839 -6.310 -1.315 1.00 15.00 H new ATOM 0 HG2 PRO B 225 6.208 -5.172 -3.067 1.00 15.00 H new ATOM 0 HG3 PRO B 225 6.588 -6.876 -3.220 1.00 15.00 H new ATOM 0 HD2 PRO B 225 4.082 -5.588 -2.153 1.00 15.00 H new ATOM 0 HD3 PRO B 225 4.245 -7.024 -3.145 1.00 15.00 H new ATOM 634 N ALA B 226 7.124 -6.638 1.689 1.00 15.00 N ATOM 635 CA ALA B 226 7.195 -6.017 3.005 1.00 15.00 C ATOM 636 C ALA B 226 6.909 -4.524 2.872 1.00 15.00 C ATOM 637 O ALA B 226 6.853 -3.999 1.758 1.00 15.00 O ATOM 638 CB ALA B 226 8.556 -6.255 3.644 1.00 15.00 C ATOM 0 H ALA B 226 8.020 -6.965 1.327 1.00 15.00 H new ATOM 0 HA ALA B 226 6.445 -6.468 3.655 1.00 15.00 H new ATOM 0 HB1 ALA B 226 8.585 -5.782 4.626 1.00 15.00 H new ATOM 0 HB2 ALA B 226 8.725 -7.326 3.752 1.00 15.00 H new ATOM 0 HB3 ALA B 226 9.334 -5.827 3.012 1.00 15.00 H new ATOM 644 N TYR B 227 6.734 -3.832 3.987 1.00 15.00 N ATOM 645 CA TYR B 227 6.299 -2.450 3.915 1.00 15.00 C ATOM 646 C TYR B 227 7.480 -1.484 3.880 1.00 15.00 C ATOM 647 O TYR B 227 8.453 -1.617 4.624 1.00 15.00 O ATOM 648 CB TYR B 227 5.351 -2.097 5.063 1.00 15.00 C ATOM 649 CG TYR B 227 6.046 -1.573 6.301 1.00 15.00 C ATOM 650 CD1 TYR B 227 6.744 -2.415 7.157 1.00 15.00 C ATOM 651 CD2 TYR B 227 6.026 -0.220 6.591 1.00 15.00 C ATOM 652 CE1 TYR B 227 7.403 -1.913 8.266 1.00 15.00 C ATOM 653 CE2 TYR B 227 6.671 0.288 7.694 1.00 15.00 C ATOM 654 CZ TYR B 227 7.362 -0.559 8.530 1.00 15.00 C ATOM 655 OH TYR B 227 8.023 -0.051 9.622 1.00 15.00 O ATOM 0 H TYR B 227 6.882 -4.194 4.929 1.00 15.00 H new ATOM 0 HA TYR B 227 5.752 -2.343 2.979 1.00 15.00 H new ATOM 0 HB2 TYR B 227 4.639 -1.348 4.715 1.00 15.00 H new ATOM 0 HB3 TYR B 227 4.776 -2.983 5.330 1.00 15.00 H new ATOM 0 HD1 TYR B 227 6.773 -3.475 6.955 1.00 15.00 H new ATOM 0 HD2 TYR B 227 5.492 0.452 5.936 1.00 15.00 H new ATOM 0 HE1 TYR B 227 7.946 -2.578 8.921 1.00 15.00 H new ATOM 0 HE2 TYR B 227 6.635 1.347 7.903 1.00 15.00 H new ATOM 0 HH TYR B 227 7.893 0.920 9.661 1.00 15.00 H new ATOM 665 N LEU B 228 7.361 -0.516 2.996 1.00 15.00 N ATOM 666 CA LEU B 228 8.347 0.533 2.808 1.00 15.00 C ATOM 667 C LEU B 228 7.656 1.887 2.813 1.00 15.00 C ATOM 668 O LEU B 228 6.456 1.961 2.624 1.00 15.00 O ATOM 669 CB LEU B 228 9.104 0.339 1.491 1.00 15.00 C ATOM 670 CG LEU B 228 10.070 -0.845 1.454 1.00 15.00 C ATOM 671 CD1 LEU B 228 10.656 -0.999 0.062 1.00 15.00 C ATOM 672 CD2 LEU B 228 11.180 -0.655 2.475 1.00 15.00 C ATOM 0 H LEU B 228 6.558 -0.433 2.372 1.00 15.00 H new ATOM 0 HA LEU B 228 9.066 0.486 3.626 1.00 15.00 H new ATOM 0 HB2 LEU B 228 8.376 0.217 0.689 1.00 15.00 H new ATOM 0 HB3 LEU B 228 9.664 1.249 1.277 1.00 15.00 H new ATOM 0 HG LEU B 228 9.520 -1.752 1.705 1.00 15.00 H new ATOM 0 HD11 LEU B 228 11.343 -1.845 0.048 1.00 15.00 H new ATOM 0 HD12 LEU B 228 9.852 -1.172 -0.654 1.00 15.00 H new ATOM 0 HD13 LEU B 228 11.194 -0.091 -0.209 1.00 15.00 H new ATOM 0 HD21 LEU B 228 11.860 -1.506 2.436 1.00 15.00 H new ATOM 0 HD22 LEU B 228 11.730 0.259 2.249 1.00 15.00 H new ATOM 0 HD23 LEU B 228 10.748 -0.581 3.473 1.00 15.00 H new ATOM 684 N PRO B 229 8.379 2.983 3.039 1.00 15.00 N ATOM 685 CA PRO B 229 7.792 4.307 2.907 1.00 15.00 C ATOM 686 C PRO B 229 7.929 4.777 1.461 1.00 15.00 C ATOM 687 O PRO B 229 8.954 4.537 0.823 1.00 15.00 O ATOM 688 CB PRO B 229 8.656 5.174 3.842 1.00 15.00 C ATOM 689 CG PRO B 229 9.595 4.222 4.516 1.00 15.00 C ATOM 690 CD PRO B 229 9.727 3.049 3.590 1.00 15.00 C ATOM 0 HA PRO B 229 6.732 4.347 3.158 1.00 15.00 H new ATOM 0 HB2 PRO B 229 9.202 5.932 3.281 1.00 15.00 H new ATOM 0 HB3 PRO B 229 8.039 5.699 4.571 1.00 15.00 H new ATOM 0 HG2 PRO B 229 10.563 4.689 4.695 1.00 15.00 H new ATOM 0 HG3 PRO B 229 9.207 3.912 5.486 1.00 15.00 H new ATOM 0 HD2 PRO B 229 10.481 3.213 2.820 1.00 15.00 H new ATOM 0 HD3 PRO B 229 10.003 2.136 4.117 1.00 15.00 H new ATOM 698 N PRO B 230 6.909 5.475 0.925 1.00 15.00 N ATOM 699 CA PRO B 230 6.553 5.351 -0.485 1.00 15.00 C ATOM 700 C PRO B 230 7.253 6.309 -1.437 1.00 15.00 C ATOM 701 O PRO B 230 7.511 7.473 -1.122 1.00 15.00 O ATOM 702 CB PRO B 230 5.066 5.674 -0.436 1.00 15.00 C ATOM 703 CG PRO B 230 4.949 6.738 0.604 1.00 15.00 C ATOM 704 CD PRO B 230 6.054 6.484 1.602 1.00 15.00 C ATOM 0 HA PRO B 230 6.840 4.375 -0.877 1.00 15.00 H new ATOM 0 HB2 PRO B 230 4.703 6.023 -1.403 1.00 15.00 H new ATOM 0 HB3 PRO B 230 4.477 4.795 -0.173 1.00 15.00 H new ATOM 0 HG2 PRO B 230 5.048 7.728 0.159 1.00 15.00 H new ATOM 0 HG3 PRO B 230 3.973 6.702 1.088 1.00 15.00 H new ATOM 0 HD2 PRO B 230 6.609 7.395 1.826 1.00 15.00 H new ATOM 0 HD3 PRO B 230 5.662 6.109 2.547 1.00 15.00 H new ATOM 712 N GLU B 231 7.543 5.786 -2.617 1.00 15.00 N ATOM 713 CA GLU B 231 7.959 6.597 -3.746 1.00 15.00 C ATOM 714 C GLU B 231 6.739 6.884 -4.632 1.00 15.00 C ATOM 715 O GLU B 231 6.312 6.018 -5.394 1.00 15.00 O ATOM 716 CB GLU B 231 9.049 5.891 -4.571 1.00 15.00 C ATOM 717 CG GLU B 231 8.851 4.385 -4.718 1.00 15.00 C ATOM 718 CD GLU B 231 9.553 3.604 -3.631 1.00 15.00 C ATOM 719 OE1 GLU B 231 8.977 3.461 -2.534 1.00 15.00 O ATOM 720 OE2 GLU B 231 10.656 3.088 -3.882 1.00 15.00 O1- ATOM 0 H GLU B 231 7.496 4.787 -2.818 1.00 15.00 H new ATOM 0 HA GLU B 231 8.378 7.530 -3.369 1.00 15.00 H new ATOM 0 HB2 GLU B 231 9.084 6.339 -5.564 1.00 15.00 H new ATOM 0 HB3 GLU B 231 10.017 6.074 -4.104 1.00 15.00 H new ATOM 0 HG2 GLU B 231 7.785 4.157 -4.695 1.00 15.00 H new ATOM 0 HG3 GLU B 231 9.225 4.065 -5.691 1.00 15.00 H new