USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 436 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 464 CYS SG : rot 112:sc= -1.04! USER MOD Set 1.2: A 467 CYS SG : rot -160:sc= 0.446 USER MOD Set 1.3: A 475 CYS SG : rot 126:sc= 0.246 USER MOD Set 1.4: A 479 HIS : no HD1:sc= -8.01! C(o=-8.4!,f=-8.9!) USER MOD Set 2.1: A 436 CYS SG : rot 140:sc= -1.24! USER MOD Set 2.2: A 439 CYS SG : rot -26:sc= 1.66 USER MOD Set 2.3: A 441 THR OG1 : rot -94:sc= 1.12 USER MOD Set 2.4: A 454 CYS SG : rot -157:sc= 0.815 USER MOD Set 2.5: A 459 CYS SG : rot 154:sc= 0.666 USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 ASN : amide:sc=-0.00346 K(o=-0.0035,f=-0.96) USER MOD Single : A 432 SER OG : rot 180:sc= 0 USER MOD Single : A 433 THR OG1 : rot 180:sc= 0 USER MOD Single : A 434 LYS NZ :NH3+ -169:sc= -0.0387 (180deg=-0.223) USER MOD Single : A 438 LYS NZ :NH3+ 155:sc= -0.887 (180deg=-2!) USER MOD Single : A 443 THR OG1 : rot 84:sc= 0 USER MOD Single : A 449 CYS SG : rot -143:sc= 0.193 USER MOD Single : A 450 MET CE :methyl -171:sc= -0.632 (180deg=-0.951) USER MOD Single : A 451 HIS : no HE2:sc= -1.28 K(o=-1.3,f=-5.3!) USER MOD Single : A 452 MET CE :methyl -116:sc= -1.8! (180deg=-3.36) USER MOD Single : A 455 THR OG1 : rot -7:sc= 1.08 USER MOD Single : A 468 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 469 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 472 THR OG1 : rot -124:sc= 1.38 USER MOD Single : A 476 MET CE :methyl -179:sc= -0.0148 (180deg=-0.0203) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 418 20.384 -12.842 -13.137 1.00 0.00 N ATOM 32 CA GLU A 418 20.231 -12.851 -11.697 1.00 0.00 C ATOM 33 C GLU A 418 21.178 -11.854 -11.041 1.00 0.00 C ATOM 34 O GLU A 418 20.876 -11.294 -9.982 1.00 0.00 O ATOM 35 CB GLU A 418 20.478 -14.261 -11.168 1.00 0.00 C ATOM 36 CG GLU A 418 21.744 -14.907 -11.713 1.00 0.00 C ATOM 37 CD GLU A 418 21.918 -16.325 -11.243 1.00 0.00 C ATOM 38 OE1 GLU A 418 21.312 -17.232 -11.842 1.00 0.00 O ATOM 39 OE2 GLU A 418 22.657 -16.540 -10.263 1.00 0.00 O ATOM 0 HA GLU A 418 19.213 -12.550 -11.448 1.00 0.00 H new ATOM 0 HB2 GLU A 418 20.538 -14.226 -10.080 1.00 0.00 H new ATOM 0 HB3 GLU A 418 19.623 -14.889 -11.420 1.00 0.00 H new ATOM 0 HG2 GLU A 418 21.716 -14.890 -12.803 1.00 0.00 H new ATOM 0 HG3 GLU A 418 22.609 -14.318 -11.407 1.00 0.00 H new ATOM 46 N ALA A 419 22.314 -11.630 -11.678 1.00 0.00 N ATOM 47 CA ALA A 419 23.313 -10.711 -11.175 1.00 0.00 C ATOM 48 C ALA A 419 24.312 -10.393 -12.261 1.00 0.00 C ATOM 49 O ALA A 419 24.194 -10.893 -13.387 1.00 0.00 O ATOM 50 CB ALA A 419 24.024 -11.301 -9.966 1.00 0.00 C ATOM 0 H ALA A 419 22.567 -12.081 -12.557 1.00 0.00 H new ATOM 0 HA ALA A 419 22.816 -9.791 -10.866 1.00 0.00 H new ATOM 0 HB1 ALA A 419 24.771 -10.595 -9.603 1.00 0.00 H new ATOM 0 HB2 ALA A 419 23.298 -11.499 -9.177 1.00 0.00 H new ATOM 0 HB3 ALA A 419 24.513 -12.233 -10.250 1.00 0.00 H new ATOM 56 N ARG A 420 25.288 -9.564 -11.936 1.00 0.00 N ATOM 57 CA ARG A 420 26.322 -9.205 -12.877 1.00 0.00 C ATOM 58 C ARG A 420 27.352 -10.319 -12.924 1.00 0.00 C ATOM 59 O ARG A 420 27.868 -10.743 -11.887 1.00 0.00 O ATOM 60 CB ARG A 420 26.978 -7.887 -12.464 1.00 0.00 C ATOM 61 CG ARG A 420 27.876 -7.270 -13.530 1.00 0.00 C ATOM 62 CD ARG A 420 27.074 -6.842 -14.756 1.00 0.00 C ATOM 63 NE ARG A 420 26.031 -5.861 -14.425 1.00 0.00 N ATOM 64 CZ ARG A 420 25.003 -5.546 -15.227 1.00 0.00 C ATOM 65 NH1 ARG A 420 24.875 -6.124 -16.417 1.00 0.00 N ATOM 66 NH2 ARG A 420 24.106 -4.653 -14.832 1.00 0.00 N ATOM 0 H ARG A 420 25.382 -9.126 -11.019 1.00 0.00 H new ATOM 0 HA ARG A 420 25.887 -9.071 -13.867 1.00 0.00 H new ATOM 0 HB2 ARG A 420 26.197 -7.172 -12.206 1.00 0.00 H new ATOM 0 HB3 ARG A 420 27.567 -8.055 -11.563 1.00 0.00 H new ATOM 0 HG2 ARG A 420 28.396 -6.407 -13.114 1.00 0.00 H new ATOM 0 HG3 ARG A 420 28.639 -7.990 -13.826 1.00 0.00 H new ATOM 0 HD2 ARG A 420 27.749 -6.415 -15.498 1.00 0.00 H new ATOM 0 HD3 ARG A 420 26.614 -7.719 -15.211 1.00 0.00 H new ATOM 0 HE ARG A 420 26.093 -5.387 -13.524 1.00 0.00 H new ATOM 0 HH11 ARG A 420 25.561 -6.812 -16.726 1.00 0.00 H new ATOM 0 HH12 ARG A 420 24.090 -5.879 -17.021 1.00 0.00 H new ATOM 0 HH21 ARG A 420 24.198 -4.207 -13.919 1.00 0.00 H new ATOM 0 HH22 ARG A 420 23.324 -4.412 -15.441 1.00 0.00 H new ATOM 80 N TRP A 421 27.636 -10.803 -14.115 1.00 0.00 N ATOM 81 CA TRP A 421 28.561 -11.903 -14.279 1.00 0.00 C ATOM 82 C TRP A 421 30.008 -11.456 -14.096 1.00 0.00 C ATOM 83 O TRP A 421 30.693 -11.101 -15.059 1.00 0.00 O ATOM 84 CB TRP A 421 28.363 -12.576 -15.638 1.00 0.00 C ATOM 85 CG TRP A 421 26.972 -13.096 -15.838 1.00 0.00 C ATOM 86 CD1 TRP A 421 26.474 -14.297 -15.417 1.00 0.00 C ATOM 87 CD2 TRP A 421 25.893 -12.426 -16.503 1.00 0.00 C ATOM 88 NE1 TRP A 421 25.156 -14.415 -15.789 1.00 0.00 N ATOM 89 CE2 TRP A 421 24.775 -13.279 -16.455 1.00 0.00 C ATOM 90 CE3 TRP A 421 25.766 -11.187 -17.139 1.00 0.00 C ATOM 91 CZ2 TRP A 421 23.547 -12.933 -17.014 1.00 0.00 C ATOM 92 CZ3 TRP A 421 24.548 -10.843 -17.693 1.00 0.00 C ATOM 93 CH2 TRP A 421 23.452 -11.714 -17.628 1.00 0.00 C ATOM 0 H TRP A 421 27.238 -10.450 -14.985 1.00 0.00 H new ATOM 0 HA TRP A 421 28.347 -12.633 -13.499 1.00 0.00 H new ATOM 0 HB2 TRP A 421 28.595 -11.862 -16.428 1.00 0.00 H new ATOM 0 HB3 TRP A 421 29.070 -13.400 -15.736 1.00 0.00 H new ATOM 0 HD1 TRP A 421 27.033 -15.043 -14.872 1.00 0.00 H new ATOM 0 HE1 TRP A 421 24.557 -15.219 -15.600 1.00 0.00 H new ATOM 0 HE3 TRP A 421 26.606 -10.510 -17.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 421 22.701 -13.602 -16.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 421 24.439 -9.887 -18.184 1.00 0.00 H new ATOM 0 HH2 TRP A 421 22.513 -11.417 -18.072 1.00 0.00 H new ATOM 104 N ASP A 422 30.449 -11.439 -12.852 1.00 0.00 N ATOM 105 CA ASP A 422 31.822 -11.089 -12.527 1.00 0.00 C ATOM 106 C ASP A 422 32.733 -12.255 -12.851 1.00 0.00 C ATOM 107 O ASP A 422 32.627 -13.325 -12.244 1.00 0.00 O ATOM 108 CB ASP A 422 31.945 -10.713 -11.047 1.00 0.00 C ATOM 109 CG ASP A 422 33.355 -10.309 -10.655 1.00 0.00 C ATOM 110 OD1 ASP A 422 33.799 -9.211 -11.054 1.00 0.00 O ATOM 111 OD2 ASP A 422 34.022 -11.076 -9.928 1.00 0.00 O ATOM 0 H ASP A 422 29.871 -11.665 -12.042 1.00 0.00 H new ATOM 0 HA ASP A 422 32.118 -10.226 -13.123 1.00 0.00 H new ATOM 0 HB2 ASP A 422 31.263 -9.891 -10.828 1.00 0.00 H new ATOM 0 HB3 ASP A 422 31.632 -11.559 -10.435 1.00 0.00 H new ATOM 116 N GLU A 423 33.603 -12.059 -13.819 1.00 0.00 N ATOM 117 CA GLU A 423 34.504 -13.105 -14.273 1.00 0.00 C ATOM 118 C GLU A 423 35.580 -13.389 -13.238 1.00 0.00 C ATOM 119 O GLU A 423 35.953 -12.511 -12.459 1.00 0.00 O ATOM 120 CB GLU A 423 35.147 -12.704 -15.598 1.00 0.00 C ATOM 121 CG GLU A 423 34.145 -12.340 -16.680 1.00 0.00 C ATOM 122 CD GLU A 423 34.809 -11.879 -17.953 1.00 0.00 C ATOM 123 OE1 GLU A 423 35.310 -10.735 -17.988 1.00 0.00 O ATOM 124 OE2 GLU A 423 34.841 -12.649 -18.924 1.00 0.00 O ATOM 0 H GLU A 423 33.708 -11.174 -14.314 1.00 0.00 H new ATOM 0 HA GLU A 423 33.921 -14.015 -14.416 1.00 0.00 H new ATOM 0 HB2 GLU A 423 35.809 -11.855 -15.428 1.00 0.00 H new ATOM 0 HB3 GLU A 423 35.769 -13.526 -15.953 1.00 0.00 H new ATOM 0 HG2 GLU A 423 33.517 -13.205 -16.895 1.00 0.00 H new ATOM 0 HG3 GLU A 423 33.488 -11.552 -16.311 1.00 0.00 H new ATOM 131 N ALA A 424 36.073 -14.614 -13.235 1.00 0.00 N ATOM 132 CA ALA A 424 37.107 -15.017 -12.304 1.00 0.00 C ATOM 133 C ALA A 424 38.456 -14.444 -12.714 1.00 0.00 C ATOM 134 O ALA A 424 39.109 -14.955 -13.626 1.00 0.00 O ATOM 135 CB ALA A 424 37.179 -16.535 -12.217 1.00 0.00 C ATOM 0 H ALA A 424 35.770 -15.351 -13.872 1.00 0.00 H new ATOM 0 HA ALA A 424 36.854 -14.623 -11.320 1.00 0.00 H new ATOM 0 HB1 ALA A 424 37.961 -16.822 -11.514 1.00 0.00 H new ATOM 0 HB2 ALA A 424 36.221 -16.926 -11.874 1.00 0.00 H new ATOM 0 HB3 ALA A 424 37.407 -16.945 -13.201 1.00 0.00 H new ATOM 141 N SER A 425 38.852 -13.371 -12.065 1.00 0.00 N ATOM 142 CA SER A 425 40.124 -12.747 -12.344 1.00 0.00 C ATOM 143 C SER A 425 41.186 -13.295 -11.396 1.00 0.00 C ATOM 144 O SER A 425 40.934 -13.465 -10.204 1.00 0.00 O ATOM 145 CB SER A 425 40.008 -11.225 -12.194 1.00 0.00 C ATOM 146 OG SER A 425 38.957 -10.713 -13.004 1.00 0.00 O ATOM 0 H SER A 425 38.306 -12.911 -11.336 1.00 0.00 H new ATOM 0 HA SER A 425 40.417 -12.973 -13.369 1.00 0.00 H new ATOM 0 HB2 SER A 425 39.824 -10.972 -11.150 1.00 0.00 H new ATOM 0 HB3 SER A 425 40.951 -10.755 -12.475 1.00 0.00 H new ATOM 0 HG SER A 425 38.901 -9.741 -12.891 1.00 0.00 H new ATOM 152 N ASN A 426 42.367 -13.569 -11.924 1.00 0.00 N ATOM 153 CA ASN A 426 43.456 -14.121 -11.119 1.00 0.00 C ATOM 154 C ASN A 426 44.325 -13.007 -10.565 1.00 0.00 C ATOM 155 O ASN A 426 45.466 -13.227 -10.155 1.00 0.00 O ATOM 156 CB ASN A 426 44.296 -15.102 -11.944 1.00 0.00 C ATOM 157 CG ASN A 426 43.522 -16.352 -12.329 1.00 0.00 C ATOM 158 OD1 ASN A 426 42.616 -16.779 -11.615 1.00 0.00 O ATOM 159 ND2 ASN A 426 43.871 -16.946 -13.457 1.00 0.00 N ATOM 0 H ASN A 426 42.601 -13.420 -12.906 1.00 0.00 H new ATOM 0 HA ASN A 426 43.021 -14.666 -10.282 1.00 0.00 H new ATOM 0 HB2 ASN A 426 44.647 -14.604 -12.848 1.00 0.00 H new ATOM 0 HB3 ASN A 426 45.180 -15.387 -11.373 1.00 0.00 H new ATOM 0 HD21 ASN A 426 43.383 -17.788 -13.762 1.00 0.00 H new ATOM 0 HD22 ASN A 426 44.628 -16.562 -14.023 1.00 0.00 H new ATOM 166 N VAL A 427 43.766 -11.818 -10.543 1.00 0.00 N ATOM 167 CA VAL A 427 44.439 -10.642 -10.050 1.00 0.00 C ATOM 168 C VAL A 427 43.396 -9.628 -9.592 1.00 0.00 C ATOM 169 O VAL A 427 42.275 -9.614 -10.113 1.00 0.00 O ATOM 170 CB VAL A 427 45.344 -10.012 -11.153 1.00 0.00 C ATOM 171 CG1 VAL A 427 44.520 -9.580 -12.361 1.00 0.00 C ATOM 172 CG2 VAL A 427 46.146 -8.840 -10.604 1.00 0.00 C ATOM 0 H VAL A 427 42.817 -11.640 -10.872 1.00 0.00 H new ATOM 0 HA VAL A 427 45.077 -10.925 -9.213 1.00 0.00 H new ATOM 0 HB VAL A 427 46.046 -10.779 -11.479 1.00 0.00 H new ATOM 0 HG11 VAL A 427 45.178 -9.145 -13.113 1.00 0.00 H new ATOM 0 HG12 VAL A 427 44.010 -10.446 -12.782 1.00 0.00 H new ATOM 0 HG13 VAL A 427 43.782 -8.840 -12.052 1.00 0.00 H new ATOM 0 HG21 VAL A 427 46.767 -8.422 -11.396 1.00 0.00 H new ATOM 0 HG22 VAL A 427 45.464 -8.074 -10.234 1.00 0.00 H new ATOM 0 HG23 VAL A 427 46.781 -9.184 -9.788 1.00 0.00 H new ATOM 237 N VAL A 431 38.820 -1.133 -11.234 1.00 0.00 N ATOM 238 CA VAL A 431 37.613 -0.678 -11.909 1.00 0.00 C ATOM 239 C VAL A 431 37.956 0.236 -13.113 1.00 0.00 C ATOM 240 O VAL A 431 38.921 1.010 -13.065 1.00 0.00 O ATOM 241 CB VAL A 431 36.669 0.047 -10.910 1.00 0.00 C ATOM 242 CG1 VAL A 431 37.336 1.274 -10.310 1.00 0.00 C ATOM 243 CG2 VAL A 431 35.336 0.401 -11.557 1.00 0.00 C ATOM 0 HA VAL A 431 37.092 -1.553 -12.297 1.00 0.00 H new ATOM 0 HB VAL A 431 36.462 -0.647 -10.095 1.00 0.00 H new ATOM 0 HG11 VAL A 431 36.649 1.758 -9.616 1.00 0.00 H new ATOM 0 HG12 VAL A 431 38.239 0.974 -9.778 1.00 0.00 H new ATOM 0 HG13 VAL A 431 37.599 1.971 -11.106 1.00 0.00 H new ATOM 0 HG21 VAL A 431 34.701 0.907 -10.829 1.00 0.00 H new ATOM 0 HG22 VAL A 431 35.508 1.060 -12.408 1.00 0.00 H new ATOM 0 HG23 VAL A 431 34.843 -0.510 -11.897 1.00 0.00 H new ATOM 253 N SER A 432 37.182 0.115 -14.193 1.00 0.00 N ATOM 254 CA SER A 432 37.418 0.886 -15.422 1.00 0.00 C ATOM 255 C SER A 432 37.114 2.380 -15.242 1.00 0.00 C ATOM 256 O SER A 432 37.460 3.204 -16.092 1.00 0.00 O ATOM 257 CB SER A 432 36.583 0.316 -16.569 1.00 0.00 C ATOM 258 OG SER A 432 36.869 -1.059 -16.776 1.00 0.00 O ATOM 0 H SER A 432 36.380 -0.513 -14.244 1.00 0.00 H new ATOM 0 HA SER A 432 38.478 0.797 -15.660 1.00 0.00 H new ATOM 0 HB2 SER A 432 35.523 0.441 -16.348 1.00 0.00 H new ATOM 0 HB3 SER A 432 36.786 0.874 -17.483 1.00 0.00 H new ATOM 0 HG SER A 432 36.321 -1.400 -17.513 1.00 0.00 H new ATOM 264 N THR A 433 36.473 2.725 -14.151 1.00 0.00 N ATOM 265 CA THR A 433 36.158 4.102 -13.865 1.00 0.00 C ATOM 266 C THR A 433 36.570 4.473 -12.454 1.00 0.00 C ATOM 267 O THR A 433 36.154 3.841 -11.487 1.00 0.00 O ATOM 268 CB THR A 433 34.664 4.388 -14.053 1.00 0.00 C ATOM 269 OG1 THR A 433 33.886 3.276 -13.584 1.00 0.00 O ATOM 270 CG2 THR A 433 34.348 4.669 -15.512 1.00 0.00 C ATOM 0 H THR A 433 36.157 2.064 -13.442 1.00 0.00 H new ATOM 0 HA THR A 433 36.721 4.711 -14.573 1.00 0.00 H new ATOM 0 HB THR A 433 34.408 5.273 -13.470 1.00 0.00 H new ATOM 0 HG1 THR A 433 32.933 3.469 -13.707 1.00 0.00 H new ATOM 0 HG21 THR A 433 33.282 4.869 -15.621 1.00 0.00 H new ATOM 0 HG22 THR A 433 34.916 5.537 -15.847 1.00 0.00 H new ATOM 0 HG23 THR A 433 34.618 3.803 -16.116 1.00 0.00 H new ATOM 278 N LYS A 434 37.378 5.498 -12.337 1.00 0.00 N ATOM 279 CA LYS A 434 37.842 5.948 -11.045 1.00 0.00 C ATOM 280 C LYS A 434 37.041 7.178 -10.633 1.00 0.00 C ATOM 281 O LYS A 434 36.903 8.118 -11.413 1.00 0.00 O ATOM 282 CB LYS A 434 39.343 6.279 -11.089 1.00 0.00 C ATOM 283 CG LYS A 434 40.223 5.193 -11.722 1.00 0.00 C ATOM 284 CD LYS A 434 40.145 3.855 -10.988 1.00 0.00 C ATOM 285 CE LYS A 434 40.645 3.946 -9.549 1.00 0.00 C ATOM 286 NZ LYS A 434 41.994 4.566 -9.451 1.00 0.00 N ATOM 0 H LYS A 434 37.731 6.040 -13.126 1.00 0.00 H new ATOM 0 HA LYS A 434 37.697 5.152 -10.314 1.00 0.00 H new ATOM 0 HB2 LYS A 434 39.480 7.207 -11.644 1.00 0.00 H new ATOM 0 HB3 LYS A 434 39.690 6.461 -10.072 1.00 0.00 H new ATOM 0 HG2 LYS A 434 39.922 5.049 -12.760 1.00 0.00 H new ATOM 0 HG3 LYS A 434 41.258 5.534 -11.734 1.00 0.00 H new ATOM 0 HD2 LYS A 434 39.113 3.504 -10.989 1.00 0.00 H new ATOM 0 HD3 LYS A 434 40.734 3.114 -11.528 1.00 0.00 H new ATOM 0 HE2 LYS A 434 39.938 4.528 -8.958 1.00 0.00 H new ATOM 0 HE3 LYS A 434 40.676 2.947 -9.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 42.366 4.437 -8.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 42.635 4.113 -10.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 41.925 5.582 -9.662 1.00 0.00 H new ATOM 300 N PRO A 435 36.480 7.176 -9.422 1.00 0.00 N ATOM 301 CA PRO A 435 35.649 8.281 -8.942 1.00 0.00 C ATOM 302 C PRO A 435 36.442 9.566 -8.704 1.00 0.00 C ATOM 303 O PRO A 435 37.535 9.546 -8.127 1.00 0.00 O ATOM 304 CB PRO A 435 35.075 7.757 -7.623 1.00 0.00 C ATOM 305 CG PRO A 435 36.044 6.717 -7.172 1.00 0.00 C ATOM 306 CD PRO A 435 36.603 6.098 -8.423 1.00 0.00 C ATOM 0 HA PRO A 435 34.891 8.554 -9.676 1.00 0.00 H new ATOM 0 HB2 PRO A 435 34.981 8.556 -6.887 1.00 0.00 H new ATOM 0 HB3 PRO A 435 34.080 7.336 -7.764 1.00 0.00 H new ATOM 0 HG2 PRO A 435 36.837 7.159 -6.568 1.00 0.00 H new ATOM 0 HG3 PRO A 435 35.551 5.967 -6.553 1.00 0.00 H new ATOM 0 HD2 PRO A 435 37.640 5.790 -8.290 1.00 0.00 H new ATOM 0 HD3 PRO A 435 36.042 5.211 -8.718 1.00 0.00 H new ATOM 314 N CYS A 436 35.880 10.678 -9.167 1.00 0.00 N ATOM 315 CA CYS A 436 36.462 11.995 -8.969 1.00 0.00 C ATOM 316 C CYS A 436 36.486 12.322 -7.479 1.00 0.00 C ATOM 317 O CYS A 436 35.588 11.916 -6.738 1.00 0.00 O ATOM 318 CB CYS A 436 35.622 13.038 -9.736 1.00 0.00 C ATOM 319 SG CYS A 436 36.138 14.776 -9.519 1.00 0.00 S ATOM 0 H CYS A 436 35.005 10.688 -9.691 1.00 0.00 H new ATOM 0 HA CYS A 436 37.484 12.013 -9.347 1.00 0.00 H new ATOM 0 HB2 CYS A 436 35.657 12.797 -10.798 1.00 0.00 H new ATOM 0 HB3 CYS A 436 34.583 12.944 -9.422 1.00 0.00 H new ATOM 0 HG CYS A 436 36.043 15.402 -10.655 1.00 0.00 H new ATOM 324 N PRO A 437 37.503 13.046 -7.012 1.00 0.00 N ATOM 325 CA PRO A 437 37.603 13.430 -5.609 1.00 0.00 C ATOM 326 C PRO A 437 36.680 14.597 -5.294 1.00 0.00 C ATOM 327 O PRO A 437 36.557 15.016 -4.141 1.00 0.00 O ATOM 328 CB PRO A 437 39.056 13.868 -5.481 1.00 0.00 C ATOM 329 CG PRO A 437 39.390 14.413 -6.822 1.00 0.00 C ATOM 330 CD PRO A 437 38.642 13.558 -7.805 1.00 0.00 C ATOM 0 HA PRO A 437 37.320 12.627 -4.928 1.00 0.00 H new ATOM 0 HB2 PRO A 437 39.178 14.621 -4.703 1.00 0.00 H new ATOM 0 HB3 PRO A 437 39.703 13.031 -5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 437 39.092 15.458 -6.905 1.00 0.00 H new ATOM 0 HG3 PRO A 437 40.464 14.372 -7.005 1.00 0.00 H new ATOM 0 HD2 PRO A 437 38.306 14.135 -8.666 1.00 0.00 H new ATOM 0 HD3 PRO A 437 39.263 12.748 -8.187 1.00 0.00 H new ATOM 338 N LYS A 438 36.033 15.111 -6.328 1.00 0.00 N ATOM 339 CA LYS A 438 35.167 16.263 -6.191 1.00 0.00 C ATOM 340 C LYS A 438 33.697 15.867 -6.357 1.00 0.00 C ATOM 341 O LYS A 438 32.953 15.778 -5.377 1.00 0.00 O ATOM 342 CB LYS A 438 35.546 17.321 -7.236 1.00 0.00 C ATOM 343 CG LYS A 438 37.046 17.581 -7.354 1.00 0.00 C ATOM 344 CD LYS A 438 37.665 18.085 -6.057 1.00 0.00 C ATOM 345 CE LYS A 438 37.539 19.606 -5.900 1.00 0.00 C ATOM 346 NZ LYS A 438 36.129 20.063 -5.802 1.00 0.00 N ATOM 0 H LYS A 438 36.095 14.742 -7.277 1.00 0.00 H new ATOM 0 HA LYS A 438 35.297 16.676 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 438 35.166 17.006 -8.208 1.00 0.00 H new ATOM 0 HB3 LYS A 438 35.046 18.257 -6.986 1.00 0.00 H new ATOM 0 HG2 LYS A 438 37.546 16.661 -7.656 1.00 0.00 H new ATOM 0 HG3 LYS A 438 37.222 18.313 -8.143 1.00 0.00 H new ATOM 0 HD2 LYS A 438 37.182 17.594 -5.212 1.00 0.00 H new ATOM 0 HD3 LYS A 438 38.718 17.806 -6.028 1.00 0.00 H new ATOM 0 HE2 LYS A 438 38.080 19.920 -5.007 1.00 0.00 H new ATOM 0 HE3 LYS A 438 38.016 20.094 -6.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 438 36.092 20.969 -5.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 438 35.737 20.186 -6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 438 35.569 19.354 -5.287 1.00 0.00 H new ATOM 360 N CYS A 439 33.294 15.601 -7.597 1.00 0.00 N ATOM 361 CA CYS A 439 31.909 15.248 -7.903 1.00 0.00 C ATOM 362 C CYS A 439 31.675 13.745 -7.792 1.00 0.00 C ATOM 363 O CYS A 439 30.539 13.270 -7.912 1.00 0.00 O ATOM 364 CB CYS A 439 31.545 15.739 -9.299 1.00 0.00 C ATOM 365 SG CYS A 439 32.733 15.259 -10.584 1.00 0.00 S ATOM 0 H CYS A 439 33.910 15.623 -8.410 1.00 0.00 H new ATOM 0 HA CYS A 439 31.267 15.736 -7.170 1.00 0.00 H new ATOM 0 HB2 CYS A 439 30.562 15.351 -9.565 1.00 0.00 H new ATOM 0 HB3 CYS A 439 31.464 16.826 -9.281 1.00 0.00 H new ATOM 0 HG CYS A 439 33.904 15.082 -10.048 1.00 0.00 H new ATOM 370 N ARG A 440 32.760 13.004 -7.582 1.00 0.00 N ATOM 371 CA ARG A 440 32.715 11.551 -7.424 1.00 0.00 C ATOM 372 C ARG A 440 32.110 10.875 -8.652 1.00 0.00 C ATOM 373 O ARG A 440 31.421 9.861 -8.546 1.00 0.00 O ATOM 374 CB ARG A 440 31.933 11.171 -6.176 1.00 0.00 C ATOM 375 CG ARG A 440 32.240 9.774 -5.694 1.00 0.00 C ATOM 376 CD ARG A 440 31.359 9.383 -4.545 1.00 0.00 C ATOM 377 NE ARG A 440 29.954 9.258 -4.944 1.00 0.00 N ATOM 378 CZ ARG A 440 29.105 8.359 -4.443 1.00 0.00 C ATOM 379 NH1 ARG A 440 29.518 7.481 -3.529 1.00 0.00 N ATOM 380 NH2 ARG A 440 27.847 8.324 -4.869 1.00 0.00 N ATOM 0 H ARG A 440 33.700 13.395 -7.516 1.00 0.00 H new ATOM 0 HA ARG A 440 33.741 11.200 -7.317 1.00 0.00 H new ATOM 0 HB2 ARG A 440 32.159 11.882 -5.381 1.00 0.00 H new ATOM 0 HB3 ARG A 440 30.866 11.252 -6.383 1.00 0.00 H new ATOM 0 HG2 ARG A 440 32.106 9.068 -6.513 1.00 0.00 H new ATOM 0 HG3 ARG A 440 33.285 9.714 -5.389 1.00 0.00 H new ATOM 0 HD2 ARG A 440 31.703 8.435 -4.131 1.00 0.00 H new ATOM 0 HD3 ARG A 440 31.446 10.127 -3.753 1.00 0.00 H new ATOM 0 HE ARG A 440 29.602 9.902 -5.652 1.00 0.00 H new ATOM 0 HH11 ARG A 440 30.487 7.495 -3.210 1.00 0.00 H new ATOM 0 HH12 ARG A 440 28.865 6.796 -3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 440 27.530 8.984 -5.579 1.00 0.00 H new ATOM 0 HH22 ARG A 440 27.198 7.637 -4.486 1.00 0.00 H new ATOM 394 N THR A 441 32.366 11.437 -9.812 1.00 0.00 N ATOM 395 CA THR A 441 31.879 10.863 -11.037 1.00 0.00 C ATOM 396 C THR A 441 32.836 9.795 -11.545 1.00 0.00 C ATOM 397 O THR A 441 34.033 9.824 -11.240 1.00 0.00 O ATOM 398 CB THR A 441 31.664 11.932 -12.116 1.00 0.00 C ATOM 399 OG1 THR A 441 32.797 12.806 -12.169 1.00 0.00 O ATOM 400 CG2 THR A 441 30.406 12.731 -11.829 1.00 0.00 C ATOM 0 H THR A 441 32.910 12.292 -9.928 1.00 0.00 H new ATOM 0 HA THR A 441 30.914 10.404 -10.821 1.00 0.00 H new ATOM 0 HB THR A 441 31.549 11.436 -13.080 1.00 0.00 H new ATOM 0 HG1 THR A 441 32.631 13.591 -11.606 1.00 0.00 H new ATOM 0 HG21 THR A 441 30.269 13.485 -12.604 1.00 0.00 H new ATOM 0 HG22 THR A 441 29.545 12.062 -11.817 1.00 0.00 H new ATOM 0 HG23 THR A 441 30.499 13.220 -10.860 1.00 0.00 H new ATOM 408 N PRO A 442 32.322 8.829 -12.310 1.00 0.00 N ATOM 409 CA PRO A 442 33.131 7.747 -12.847 1.00 0.00 C ATOM 410 C PRO A 442 34.024 8.210 -13.996 1.00 0.00 C ATOM 411 O PRO A 442 33.569 8.363 -15.136 1.00 0.00 O ATOM 412 CB PRO A 442 32.086 6.739 -13.339 1.00 0.00 C ATOM 413 CG PRO A 442 30.889 7.565 -13.664 1.00 0.00 C ATOM 414 CD PRO A 442 30.904 8.719 -12.706 1.00 0.00 C ATOM 0 HA PRO A 442 33.818 7.337 -12.107 1.00 0.00 H new ATOM 0 HB2 PRO A 442 32.441 6.195 -14.214 1.00 0.00 H new ATOM 0 HB3 PRO A 442 31.860 5.997 -12.573 1.00 0.00 H new ATOM 0 HG2 PRO A 442 30.926 7.915 -14.696 1.00 0.00 H new ATOM 0 HG3 PRO A 442 29.974 6.983 -13.558 1.00 0.00 H new ATOM 0 HD2 PRO A 442 30.548 9.635 -13.177 1.00 0.00 H new ATOM 0 HD3 PRO A 442 30.261 8.533 -11.845 1.00 0.00 H new ATOM 422 N THR A 443 35.277 8.464 -13.692 1.00 0.00 N ATOM 423 CA THR A 443 36.231 8.880 -14.692 1.00 0.00 C ATOM 424 C THR A 443 36.801 7.652 -15.398 1.00 0.00 C ATOM 425 O THR A 443 37.428 6.796 -14.767 1.00 0.00 O ATOM 426 CB THR A 443 37.372 9.698 -14.057 1.00 0.00 C ATOM 427 OG1 THR A 443 36.815 10.734 -13.228 1.00 0.00 O ATOM 428 CG2 THR A 443 38.244 10.324 -15.131 1.00 0.00 C ATOM 0 H THR A 443 35.661 8.388 -12.750 1.00 0.00 H new ATOM 0 HA THR A 443 35.720 9.514 -15.417 1.00 0.00 H new ATOM 0 HB THR A 443 37.987 9.030 -13.453 1.00 0.00 H new ATOM 0 HG1 THR A 443 36.611 10.369 -12.341 1.00 0.00 H new ATOM 0 HG21 THR A 443 39.044 10.897 -14.662 1.00 0.00 H new ATOM 0 HG22 THR A 443 38.676 9.539 -15.752 1.00 0.00 H new ATOM 0 HG23 THR A 443 37.639 10.985 -15.751 1.00 0.00 H new ATOM 436 N GLU A 444 36.563 7.559 -16.696 1.00 0.00 N ATOM 437 CA GLU A 444 36.994 6.409 -17.472 1.00 0.00 C ATOM 438 C GLU A 444 38.497 6.418 -17.680 1.00 0.00 C ATOM 439 O GLU A 444 39.045 7.309 -18.333 1.00 0.00 O ATOM 440 CB GLU A 444 36.271 6.368 -18.815 1.00 0.00 C ATOM 441 CG GLU A 444 34.758 6.371 -18.687 1.00 0.00 C ATOM 442 CD GLU A 444 34.063 6.258 -20.018 1.00 0.00 C ATOM 443 OE1 GLU A 444 33.895 7.290 -20.696 1.00 0.00 O ATOM 444 OE2 GLU A 444 33.678 5.131 -20.398 1.00 0.00 O ATOM 0 H GLU A 444 36.071 8.271 -17.236 1.00 0.00 H new ATOM 0 HA GLU A 444 36.738 5.511 -16.909 1.00 0.00 H new ATOM 0 HB2 GLU A 444 36.579 7.227 -19.411 1.00 0.00 H new ATOM 0 HB3 GLU A 444 36.580 5.475 -19.358 1.00 0.00 H new ATOM 0 HG2 GLU A 444 34.450 5.543 -18.049 1.00 0.00 H new ATOM 0 HG3 GLU A 444 34.441 7.289 -18.193 1.00 0.00 H new ATOM 451 N ARG A 445 39.156 5.429 -17.117 1.00 0.00 N ATOM 452 CA ARG A 445 40.600 5.308 -17.220 1.00 0.00 C ATOM 453 C ARG A 445 40.997 4.562 -18.487 1.00 0.00 C ATOM 454 O ARG A 445 40.418 3.527 -18.819 1.00 0.00 O ATOM 455 CB ARG A 445 41.170 4.590 -15.992 1.00 0.00 C ATOM 456 CG ARG A 445 40.408 3.339 -15.609 1.00 0.00 C ATOM 457 CD ARG A 445 41.210 2.439 -14.694 1.00 0.00 C ATOM 458 NE ARG A 445 42.074 1.526 -15.446 1.00 0.00 N ATOM 459 CZ ARG A 445 41.861 0.205 -15.553 1.00 0.00 C ATOM 460 NH1 ARG A 445 40.808 -0.349 -14.965 1.00 0.00 N ATOM 461 NH2 ARG A 445 42.701 -0.554 -16.240 1.00 0.00 N ATOM 0 H ARG A 445 38.711 4.687 -16.576 1.00 0.00 H new ATOM 0 HA ARG A 445 41.016 6.315 -17.266 1.00 0.00 H new ATOM 0 HB2 ARG A 445 42.209 4.326 -16.187 1.00 0.00 H new ATOM 0 HB3 ARG A 445 41.169 5.278 -15.147 1.00 0.00 H new ATOM 0 HG2 ARG A 445 39.477 3.619 -15.116 1.00 0.00 H new ATOM 0 HG3 ARG A 445 40.138 2.790 -16.511 1.00 0.00 H new ATOM 0 HD2 ARG A 445 41.819 3.049 -14.028 1.00 0.00 H new ATOM 0 HD3 ARG A 445 40.531 1.862 -14.066 1.00 0.00 H new ATOM 0 HE ARG A 445 42.889 1.919 -15.918 1.00 0.00 H new ATOM 0 HH11 ARG A 445 40.159 0.229 -14.431 1.00 0.00 H new ATOM 0 HH12 ARG A 445 40.647 -1.353 -15.047 1.00 0.00 H new ATOM 0 HH21 ARG A 445 43.514 -0.135 -16.691 1.00 0.00 H new ATOM 0 HH22 ARG A 445 42.535 -1.557 -16.318 1.00 0.00 H new ATOM 475 N ASP A 446 41.984 5.096 -19.186 1.00 0.00 N ATOM 476 CA ASP A 446 42.497 4.486 -20.405 1.00 0.00 C ATOM 477 C ASP A 446 43.975 4.836 -20.566 1.00 0.00 C ATOM 478 O ASP A 446 44.465 5.767 -19.920 1.00 0.00 O ATOM 479 CB ASP A 446 41.690 4.960 -21.625 1.00 0.00 C ATOM 480 CG ASP A 446 42.128 4.298 -22.918 1.00 0.00 C ATOM 481 OD1 ASP A 446 42.188 3.048 -22.962 1.00 0.00 O ATOM 482 OD2 ASP A 446 42.402 5.023 -23.897 1.00 0.00 O ATOM 0 H ASP A 446 42.453 5.964 -18.926 1.00 0.00 H new ATOM 0 HA ASP A 446 42.394 3.403 -20.335 1.00 0.00 H new ATOM 0 HB2 ASP A 446 40.633 4.753 -21.457 1.00 0.00 H new ATOM 0 HB3 ASP A 446 41.792 6.041 -21.724 1.00 0.00 H new ATOM 487 N GLY A 447 44.676 4.095 -21.414 1.00 0.00 N ATOM 488 CA GLY A 447 46.094 4.325 -21.616 1.00 0.00 C ATOM 489 C GLY A 447 46.390 5.667 -22.258 1.00 0.00 C ATOM 490 O GLY A 447 45.553 6.226 -22.980 1.00 0.00 O ATOM 0 H GLY A 447 44.285 3.334 -21.969 1.00 0.00 H new ATOM 0 HA2 GLY A 447 46.607 4.267 -20.656 1.00 0.00 H new ATOM 0 HA3 GLY A 447 46.500 3.531 -22.243 1.00 0.00 H new ATOM 494 N GLY A 448 47.571 6.185 -21.992 1.00 0.00 N ATOM 495 CA GLY A 448 47.975 7.459 -22.536 1.00 0.00 C ATOM 496 C GLY A 448 48.968 8.150 -21.638 1.00 0.00 C ATOM 497 O GLY A 448 50.177 8.028 -21.826 1.00 0.00 O ATOM 0 H GLY A 448 48.270 5.738 -21.398 1.00 0.00 H new ATOM 0 HA2 GLY A 448 48.415 7.312 -23.522 1.00 0.00 H new ATOM 0 HA3 GLY A 448 47.099 8.094 -22.669 1.00 0.00 H new ATOM 501 N CYS A 449 48.466 8.860 -20.653 1.00 0.00 N ATOM 502 CA CYS A 449 49.307 9.541 -19.694 1.00 0.00 C ATOM 503 C CYS A 449 48.830 9.214 -18.290 1.00 0.00 C ATOM 504 O CYS A 449 47.694 8.776 -18.102 1.00 0.00 O ATOM 505 CB CYS A 449 49.275 11.052 -19.933 1.00 0.00 C ATOM 506 SG CYS A 449 49.741 11.546 -21.612 1.00 0.00 S ATOM 0 H CYS A 449 47.466 8.982 -20.494 1.00 0.00 H new ATOM 0 HA CYS A 449 50.336 9.203 -19.812 1.00 0.00 H new ATOM 0 HB2 CYS A 449 48.271 11.421 -19.723 1.00 0.00 H new ATOM 0 HB3 CYS A 449 49.947 11.535 -19.224 1.00 0.00 H new ATOM 0 HG CYS A 449 50.419 12.654 -21.566 1.00 0.00 H new ATOM 512 N MET A 450 49.678 9.432 -17.304 1.00 0.00 N ATOM 513 CA MET A 450 49.329 9.108 -15.932 1.00 0.00 C ATOM 514 C MET A 450 48.766 10.347 -15.214 1.00 0.00 C ATOM 515 O MET A 450 49.027 10.593 -14.030 1.00 0.00 O ATOM 516 CB MET A 450 50.538 8.504 -15.202 1.00 0.00 C ATOM 517 CG MET A 450 50.168 7.696 -13.966 1.00 0.00 C ATOM 518 SD MET A 450 51.468 6.565 -13.439 1.00 0.00 S ATOM 519 CE MET A 450 52.662 7.721 -12.805 1.00 0.00 C ATOM 0 H MET A 450 50.609 9.830 -17.425 1.00 0.00 H new ATOM 0 HA MET A 450 48.543 8.353 -15.929 1.00 0.00 H new ATOM 0 HB2 MET A 450 51.085 7.863 -15.893 1.00 0.00 H new ATOM 0 HB3 MET A 450 51.214 9.308 -14.910 1.00 0.00 H new ATOM 0 HG2 MET A 450 49.937 8.380 -13.149 1.00 0.00 H new ATOM 0 HG3 MET A 450 49.261 7.127 -14.171 1.00 0.00 H new ATOM 0 HE1 MET A 450 53.593 7.199 -12.586 1.00 0.00 H new ATOM 0 HE2 MET A 450 52.847 8.497 -13.548 1.00 0.00 H new ATOM 0 HE3 MET A 450 52.278 8.177 -11.892 1.00 0.00 H new ATOM 529 N HIS A 451 47.977 11.102 -15.954 1.00 0.00 N ATOM 530 CA HIS A 451 47.295 12.285 -15.453 1.00 0.00 C ATOM 531 C HIS A 451 45.805 12.135 -15.760 1.00 0.00 C ATOM 532 O HIS A 451 45.413 12.114 -16.927 1.00 0.00 O ATOM 533 CB HIS A 451 47.865 13.536 -16.143 1.00 0.00 C ATOM 534 CG HIS A 451 47.365 14.849 -15.603 1.00 0.00 C ATOM 535 ND1 HIS A 451 48.212 15.727 -14.979 1.00 0.00 N ATOM 536 CD2 HIS A 451 46.127 15.396 -15.662 1.00 0.00 C ATOM 537 CE1 HIS A 451 47.480 16.785 -14.677 1.00 0.00 C ATOM 538 NE2 HIS A 451 46.212 16.632 -15.072 1.00 0.00 N ATOM 0 H HIS A 451 47.787 10.909 -16.937 1.00 0.00 H new ATOM 0 HA HIS A 451 47.441 12.391 -14.378 1.00 0.00 H new ATOM 0 HB2 HIS A 451 48.951 13.516 -16.057 1.00 0.00 H new ATOM 0 HB3 HIS A 451 47.629 13.485 -17.206 1.00 0.00 H new ATOM 0 HD1 HIS A 451 49.205 15.592 -14.787 1.00 0.00 H new ATOM 0 HD2 HIS A 451 45.244 14.946 -16.091 1.00 0.00 H new ATOM 0 HE1 HIS A 451 47.858 17.663 -14.174 1.00 0.00 H new ATOM 546 N MET A 452 44.977 12.017 -14.734 1.00 0.00 N ATOM 547 CA MET A 452 43.557 11.807 -14.959 1.00 0.00 C ATOM 548 C MET A 452 42.797 13.128 -14.957 1.00 0.00 C ATOM 549 O MET A 452 43.056 14.012 -14.136 1.00 0.00 O ATOM 550 CB MET A 452 42.977 10.840 -13.926 1.00 0.00 C ATOM 551 CG MET A 452 41.892 9.942 -14.499 1.00 0.00 C ATOM 552 SD MET A 452 41.193 8.791 -13.299 1.00 0.00 S ATOM 553 CE MET A 452 42.654 7.899 -12.780 1.00 0.00 C ATOM 0 H MET A 452 45.257 12.062 -13.754 1.00 0.00 H new ATOM 0 HA MET A 452 43.439 11.358 -15.945 1.00 0.00 H new ATOM 0 HB2 MET A 452 43.779 10.221 -13.525 1.00 0.00 H new ATOM 0 HB3 MET A 452 42.567 11.410 -13.092 1.00 0.00 H new ATOM 0 HG2 MET A 452 41.092 10.564 -14.900 1.00 0.00 H new ATOM 0 HG3 MET A 452 42.305 9.376 -15.334 1.00 0.00 H new ATOM 0 HE1 MET A 452 42.562 6.852 -13.068 1.00 0.00 H new ATOM 0 HE2 MET A 452 43.533 8.331 -13.258 1.00 0.00 H new ATOM 0 HE3 MET A 452 42.758 7.970 -11.697 1.00 0.00 H new ATOM 563 N VAL A 453 41.872 13.260 -15.890 1.00 0.00 N ATOM 564 CA VAL A 453 41.100 14.480 -16.041 1.00 0.00 C ATOM 565 C VAL A 453 39.621 14.218 -15.836 1.00 0.00 C ATOM 566 O VAL A 453 39.054 13.309 -16.450 1.00 0.00 O ATOM 567 CB VAL A 453 41.277 15.078 -17.454 1.00 0.00 C ATOM 568 CG1 VAL A 453 40.604 16.438 -17.555 1.00 0.00 C ATOM 569 CG2 VAL A 453 42.747 15.166 -17.827 1.00 0.00 C ATOM 0 H VAL A 453 41.635 12.529 -16.561 1.00 0.00 H new ATOM 0 HA VAL A 453 41.467 15.178 -15.288 1.00 0.00 H new ATOM 0 HB VAL A 453 40.792 14.410 -18.166 1.00 0.00 H new ATOM 0 HG11 VAL A 453 40.742 16.839 -18.559 1.00 0.00 H new ATOM 0 HG12 VAL A 453 39.539 16.333 -17.350 1.00 0.00 H new ATOM 0 HG13 VAL A 453 41.048 17.118 -16.828 1.00 0.00 H new ATOM 0 HG21 VAL A 453 42.844 15.590 -18.826 1.00 0.00 H new ATOM 0 HG22 VAL A 453 43.267 15.802 -17.111 1.00 0.00 H new ATOM 0 HG23 VAL A 453 43.187 14.169 -17.812 1.00 0.00 H new ATOM 579 N CYS A 454 38.992 15.007 -14.984 1.00 0.00 N ATOM 580 CA CYS A 454 37.571 14.890 -14.790 1.00 0.00 C ATOM 581 C CYS A 454 36.853 15.583 -15.931 1.00 0.00 C ATOM 582 O CYS A 454 37.063 16.774 -16.182 1.00 0.00 O ATOM 583 CB CYS A 454 37.140 15.488 -13.455 1.00 0.00 C ATOM 584 SG CYS A 454 35.371 15.273 -13.093 1.00 0.00 S ATOM 0 H CYS A 454 39.444 15.728 -14.422 1.00 0.00 H new ATOM 0 HA CYS A 454 37.308 13.832 -14.776 1.00 0.00 H new ATOM 0 HB2 CYS A 454 37.723 15.029 -12.657 1.00 0.00 H new ATOM 0 HB3 CYS A 454 37.376 16.552 -13.451 1.00 0.00 H new ATOM 0 HG CYS A 454 34.987 16.184 -12.249 1.00 0.00 H new ATOM 589 N THR A 455 36.022 14.846 -16.615 1.00 0.00 N ATOM 590 CA THR A 455 35.301 15.365 -17.752 1.00 0.00 C ATOM 591 C THR A 455 33.858 15.727 -17.370 1.00 0.00 C ATOM 592 O THR A 455 32.982 15.865 -18.224 1.00 0.00 O ATOM 593 CB THR A 455 35.352 14.360 -18.943 1.00 0.00 C ATOM 594 OG1 THR A 455 34.444 14.731 -19.991 1.00 0.00 O ATOM 595 CG2 THR A 455 35.069 12.953 -18.473 1.00 0.00 C ATOM 0 H THR A 455 35.823 13.868 -16.403 1.00 0.00 H new ATOM 0 HA THR A 455 35.788 16.284 -18.078 1.00 0.00 H new ATOM 0 HB THR A 455 36.362 14.394 -19.352 1.00 0.00 H new ATOM 0 HG1 THR A 455 33.894 15.486 -19.695 1.00 0.00 H new ATOM 0 HG21 THR A 455 35.110 12.271 -19.322 1.00 0.00 H new ATOM 0 HG22 THR A 455 35.815 12.659 -17.735 1.00 0.00 H new ATOM 0 HG23 THR A 455 34.077 12.912 -18.023 1.00 0.00 H new ATOM 603 N ARG A 456 33.629 15.910 -16.081 1.00 0.00 N ATOM 604 CA ARG A 456 32.326 16.298 -15.593 1.00 0.00 C ATOM 605 C ARG A 456 32.163 17.802 -15.788 1.00 0.00 C ATOM 606 O ARG A 456 32.944 18.588 -15.248 1.00 0.00 O ATOM 607 CB ARG A 456 32.208 15.918 -14.109 1.00 0.00 C ATOM 608 CG ARG A 456 30.788 15.851 -13.546 1.00 0.00 C ATOM 609 CD ARG A 456 30.203 17.222 -13.249 1.00 0.00 C ATOM 610 NE ARG A 456 29.067 17.124 -12.329 1.00 0.00 N ATOM 611 CZ ARG A 456 28.236 18.122 -12.032 1.00 0.00 C ATOM 612 NH1 ARG A 456 28.343 19.292 -12.645 1.00 0.00 N ATOM 613 NH2 ARG A 456 27.280 17.937 -11.127 1.00 0.00 N ATOM 0 H ARG A 456 34.335 15.794 -15.354 1.00 0.00 H new ATOM 0 HA ARG A 456 31.538 15.782 -16.142 1.00 0.00 H new ATOM 0 HB2 ARG A 456 32.681 14.947 -13.964 1.00 0.00 H new ATOM 0 HB3 ARG A 456 32.776 16.640 -13.523 1.00 0.00 H new ATOM 0 HG2 ARG A 456 30.145 15.334 -14.258 1.00 0.00 H new ATOM 0 HG3 ARG A 456 30.793 15.258 -12.631 1.00 0.00 H new ATOM 0 HD2 ARG A 456 30.971 17.862 -12.816 1.00 0.00 H new ATOM 0 HD3 ARG A 456 29.882 17.693 -14.178 1.00 0.00 H new ATOM 0 HE ARG A 456 28.900 16.223 -11.882 1.00 0.00 H new ATOM 0 HH11 ARG A 456 29.066 19.434 -13.350 1.00 0.00 H new ATOM 0 HH12 ARG A 456 27.702 20.051 -12.411 1.00 0.00 H new ATOM 0 HH21 ARG A 456 27.185 17.034 -10.663 1.00 0.00 H new ATOM 0 HH22 ARG A 456 26.642 18.698 -10.897 1.00 0.00 H new ATOM 627 N ALA A 457 31.173 18.192 -16.582 1.00 0.00 N ATOM 628 CA ALA A 457 30.918 19.601 -16.869 1.00 0.00 C ATOM 629 C ALA A 457 30.708 20.387 -15.584 1.00 0.00 C ATOM 630 O ALA A 457 29.849 20.053 -14.769 1.00 0.00 O ATOM 631 CB ALA A 457 29.716 19.747 -17.791 1.00 0.00 C ATOM 0 H ALA A 457 30.529 17.548 -17.042 1.00 0.00 H new ATOM 0 HA ALA A 457 31.793 20.010 -17.375 1.00 0.00 H new ATOM 0 HB1 ALA A 457 29.540 20.803 -17.995 1.00 0.00 H new ATOM 0 HB2 ALA A 457 29.910 19.224 -18.728 1.00 0.00 H new ATOM 0 HB3 ALA A 457 28.836 19.318 -17.312 1.00 0.00 H new ATOM 637 N GLY A 458 31.519 21.408 -15.395 1.00 0.00 N ATOM 638 CA GLY A 458 31.434 22.207 -14.195 1.00 0.00 C ATOM 639 C GLY A 458 32.571 21.900 -13.253 1.00 0.00 C ATOM 640 O GLY A 458 33.048 22.776 -12.527 1.00 0.00 O ATOM 0 H GLY A 458 32.240 21.701 -16.054 1.00 0.00 H new ATOM 0 HA2 GLY A 458 31.451 23.265 -14.457 1.00 0.00 H new ATOM 0 HA3 GLY A 458 30.484 22.018 -13.696 1.00 0.00 H new ATOM 644 N CYS A 459 33.020 20.654 -13.276 1.00 0.00 N ATOM 645 CA CYS A 459 34.120 20.222 -12.444 1.00 0.00 C ATOM 646 C CYS A 459 35.429 20.587 -13.120 1.00 0.00 C ATOM 647 O CYS A 459 36.119 21.525 -12.696 1.00 0.00 O ATOM 648 CB CYS A 459 34.054 18.705 -12.209 1.00 0.00 C ATOM 649 SG CYS A 459 35.102 18.099 -10.844 1.00 0.00 S ATOM 0 H CYS A 459 32.631 19.922 -13.870 1.00 0.00 H new ATOM 0 HA CYS A 459 34.055 20.721 -11.477 1.00 0.00 H new ATOM 0 HB2 CYS A 459 33.020 18.427 -12.006 1.00 0.00 H new ATOM 0 HB3 CYS A 459 34.346 18.196 -13.127 1.00 0.00 H new ATOM 0 HG CYS A 459 34.596 17.002 -10.363 1.00 0.00 H new ATOM 654 N GLY A 460 35.745 19.866 -14.198 1.00 0.00 N ATOM 655 CA GLY A 460 36.976 20.100 -14.932 1.00 0.00 C ATOM 656 C GLY A 460 38.186 20.024 -14.033 1.00 0.00 C ATOM 657 O GLY A 460 39.158 20.761 -14.215 1.00 0.00 O ATOM 0 H GLY A 460 35.163 19.119 -14.576 1.00 0.00 H new ATOM 0 HA2 GLY A 460 37.069 19.364 -15.730 1.00 0.00 H new ATOM 0 HA3 GLY A 460 36.936 21.081 -15.406 1.00 0.00 H new ATOM 661 N PHE A 461 38.126 19.141 -13.062 1.00 0.00 N ATOM 662 CA PHE A 461 39.186 19.012 -12.099 1.00 0.00 C ATOM 663 C PHE A 461 40.240 18.024 -12.565 1.00 0.00 C ATOM 664 O PHE A 461 39.928 17.008 -13.184 1.00 0.00 O ATOM 665 CB PHE A 461 38.620 18.590 -10.746 1.00 0.00 C ATOM 666 CG PHE A 461 39.633 18.618 -9.651 1.00 0.00 C ATOM 667 CD1 PHE A 461 40.129 19.822 -9.192 1.00 0.00 C ATOM 668 CD2 PHE A 461 40.095 17.446 -9.082 1.00 0.00 C ATOM 669 CE1 PHE A 461 41.066 19.860 -8.191 1.00 0.00 C ATOM 670 CE2 PHE A 461 41.033 17.477 -8.076 1.00 0.00 C ATOM 671 CZ PHE A 461 41.518 18.689 -7.630 1.00 0.00 C ATOM 0 H PHE A 461 37.346 18.499 -12.921 1.00 0.00 H new ATOM 0 HA PHE A 461 39.666 19.985 -11.994 1.00 0.00 H new ATOM 0 HB2 PHE A 461 37.793 19.249 -10.484 1.00 0.00 H new ATOM 0 HB3 PHE A 461 38.211 17.583 -10.828 1.00 0.00 H new ATOM 0 HD1 PHE A 461 39.775 20.745 -9.626 1.00 0.00 H new ATOM 0 HD2 PHE A 461 39.716 16.497 -9.431 1.00 0.00 H new ATOM 0 HE1 PHE A 461 41.448 20.809 -7.844 1.00 0.00 H new ATOM 0 HE2 PHE A 461 41.388 16.556 -7.637 1.00 0.00 H new ATOM 0 HZ PHE A 461 42.253 18.718 -6.840 1.00 0.00 H new ATOM 681 N GLU A 462 41.484 18.334 -12.277 1.00 0.00 N ATOM 682 CA GLU A 462 42.583 17.465 -12.624 1.00 0.00 C ATOM 683 C GLU A 462 43.195 16.878 -11.374 1.00 0.00 C ATOM 684 O GLU A 462 43.378 17.572 -10.379 1.00 0.00 O ATOM 685 CB GLU A 462 43.644 18.228 -13.409 1.00 0.00 C ATOM 686 CG GLU A 462 43.137 18.816 -14.707 1.00 0.00 C ATOM 687 CD GLU A 462 44.208 19.571 -15.450 1.00 0.00 C ATOM 688 OE1 GLU A 462 45.092 18.923 -16.044 1.00 0.00 O ATOM 689 OE2 GLU A 462 44.169 20.819 -15.454 1.00 0.00 O ATOM 0 H GLU A 462 41.760 19.191 -11.798 1.00 0.00 H new ATOM 0 HA GLU A 462 42.199 16.658 -13.249 1.00 0.00 H new ATOM 0 HB2 GLU A 462 44.036 19.031 -12.786 1.00 0.00 H new ATOM 0 HB3 GLU A 462 44.476 17.557 -13.625 1.00 0.00 H new ATOM 0 HG2 GLU A 462 42.754 18.016 -15.340 1.00 0.00 H new ATOM 0 HG3 GLU A 462 42.302 19.485 -14.499 1.00 0.00 H new ATOM 696 N TRP A 463 43.491 15.606 -11.422 1.00 0.00 N ATOM 697 CA TRP A 463 44.109 14.913 -10.313 1.00 0.00 C ATOM 698 C TRP A 463 45.044 13.846 -10.836 1.00 0.00 C ATOM 699 O TRP A 463 44.840 13.315 -11.936 1.00 0.00 O ATOM 700 CB TRP A 463 43.052 14.324 -9.354 1.00 0.00 C ATOM 701 CG TRP A 463 41.879 13.647 -10.018 1.00 0.00 C ATOM 702 CD1 TRP A 463 40.884 14.246 -10.745 1.00 0.00 C ATOM 703 CD2 TRP A 463 41.553 12.254 -9.975 1.00 0.00 C ATOM 704 NE1 TRP A 463 39.975 13.311 -11.164 1.00 0.00 N ATOM 705 CE2 TRP A 463 40.359 12.082 -10.702 1.00 0.00 C ATOM 706 CE3 TRP A 463 42.158 11.134 -9.396 1.00 0.00 C ATOM 707 CZ2 TRP A 463 39.759 10.837 -10.863 1.00 0.00 C ATOM 708 CZ3 TRP A 463 41.558 9.903 -9.555 1.00 0.00 C ATOM 709 CH2 TRP A 463 40.370 9.763 -10.282 1.00 0.00 C ATOM 0 H TRP A 463 43.311 15.015 -12.234 1.00 0.00 H new ATOM 0 HA TRP A 463 44.691 15.630 -9.734 1.00 0.00 H new ATOM 0 HB2 TRP A 463 43.542 13.604 -8.699 1.00 0.00 H new ATOM 0 HB3 TRP A 463 42.675 15.126 -8.720 1.00 0.00 H new ATOM 0 HD1 TRP A 463 40.825 15.303 -10.957 1.00 0.00 H new ATOM 0 HE1 TRP A 463 39.147 13.500 -11.728 1.00 0.00 H new ATOM 0 HE3 TRP A 463 43.076 11.231 -8.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 38.844 10.724 -11.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 42.013 9.030 -9.110 1.00 0.00 H new ATOM 0 HH2 TRP A 463 39.927 8.784 -10.386 1.00 0.00 H new ATOM 720 N CYS A 464 46.083 13.547 -10.084 1.00 0.00 N ATOM 721 CA CYS A 464 47.057 12.589 -10.529 1.00 0.00 C ATOM 722 C CYS A 464 46.494 11.172 -10.534 1.00 0.00 C ATOM 723 O CYS A 464 45.807 10.756 -9.617 1.00 0.00 O ATOM 724 CB CYS A 464 48.339 12.700 -9.720 1.00 0.00 C ATOM 725 SG CYS A 464 48.091 12.905 -7.937 1.00 0.00 S ATOM 0 H CYS A 464 46.269 13.954 -9.168 1.00 0.00 H new ATOM 0 HA CYS A 464 47.308 12.823 -11.564 1.00 0.00 H new ATOM 0 HB2 CYS A 464 48.939 11.806 -9.890 1.00 0.00 H new ATOM 0 HB3 CYS A 464 48.916 13.546 -10.093 1.00 0.00 H new ATOM 0 HG CYS A 464 48.496 11.837 -7.317 1.00 0.00 H new ATOM 730 N TRP A 465 46.822 10.460 -11.583 1.00 0.00 N ATOM 731 CA TRP A 465 46.322 9.114 -11.862 1.00 0.00 C ATOM 732 C TRP A 465 46.564 8.122 -10.713 1.00 0.00 C ATOM 733 O TRP A 465 45.728 7.248 -10.453 1.00 0.00 O ATOM 734 CB TRP A 465 47.017 8.634 -13.126 1.00 0.00 C ATOM 735 CG TRP A 465 46.624 7.298 -13.640 1.00 0.00 C ATOM 736 CD1 TRP A 465 47.099 6.088 -13.229 1.00 0.00 C ATOM 737 CD2 TRP A 465 45.722 7.040 -14.709 1.00 0.00 C ATOM 738 NE1 TRP A 465 46.517 5.088 -13.963 1.00 0.00 N ATOM 739 CE2 TRP A 465 45.666 5.649 -14.881 1.00 0.00 C ATOM 740 CE3 TRP A 465 44.941 7.857 -15.531 1.00 0.00 C ATOM 741 CZ2 TRP A 465 44.863 5.056 -15.847 1.00 0.00 C ATOM 742 CZ3 TRP A 465 44.148 7.266 -16.488 1.00 0.00 C ATOM 743 CH2 TRP A 465 44.114 5.879 -16.638 1.00 0.00 C ATOM 0 H TRP A 465 47.465 10.802 -12.297 1.00 0.00 H new ATOM 0 HA TRP A 465 45.240 9.160 -11.983 1.00 0.00 H new ATOM 0 HB2 TRP A 465 46.836 9.367 -13.912 1.00 0.00 H new ATOM 0 HB3 TRP A 465 48.091 8.624 -12.940 1.00 0.00 H new ATOM 0 HD1 TRP A 465 47.825 5.940 -12.443 1.00 0.00 H new ATOM 0 HE1 TRP A 465 46.689 4.089 -13.846 1.00 0.00 H new ATOM 0 HE3 TRP A 465 44.959 8.931 -15.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 465 44.832 3.983 -15.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 465 43.542 7.885 -17.133 1.00 0.00 H new ATOM 0 HH2 TRP A 465 43.480 5.446 -17.398 1.00 0.00 H new ATOM 754 N VAL A 466 47.700 8.243 -10.051 1.00 0.00 N ATOM 755 CA VAL A 466 48.060 7.316 -8.978 1.00 0.00 C ATOM 756 C VAL A 466 47.303 7.617 -7.682 1.00 0.00 C ATOM 757 O VAL A 466 47.033 6.713 -6.883 1.00 0.00 O ATOM 758 CB VAL A 466 49.572 7.351 -8.710 1.00 0.00 C ATOM 759 CG1 VAL A 466 49.988 6.270 -7.727 1.00 0.00 C ATOM 760 CG2 VAL A 466 50.338 7.229 -10.010 1.00 0.00 C ATOM 0 H VAL A 466 48.392 8.970 -10.232 1.00 0.00 H new ATOM 0 HA VAL A 466 47.775 6.319 -9.314 1.00 0.00 H new ATOM 0 HB VAL A 466 49.813 8.312 -8.255 1.00 0.00 H new ATOM 0 HG11 VAL A 466 51.064 6.324 -7.561 1.00 0.00 H new ATOM 0 HG12 VAL A 466 49.467 6.418 -6.781 1.00 0.00 H new ATOM 0 HG13 VAL A 466 49.732 5.291 -8.133 1.00 0.00 H new ATOM 0 HG21 VAL A 466 51.408 7.255 -9.805 1.00 0.00 H new ATOM 0 HG22 VAL A 466 50.084 6.286 -10.495 1.00 0.00 H new ATOM 0 HG23 VAL A 466 50.074 8.058 -10.667 1.00 0.00 H new ATOM 770 N CYS A 467 46.968 8.870 -7.472 1.00 0.00 N ATOM 771 CA CYS A 467 46.243 9.262 -6.281 1.00 0.00 C ATOM 772 C CYS A 467 44.739 9.276 -6.562 1.00 0.00 C ATOM 773 O CYS A 467 44.310 9.022 -7.681 1.00 0.00 O ATOM 774 CB CYS A 467 46.727 10.634 -5.782 1.00 0.00 C ATOM 775 SG CYS A 467 48.468 10.653 -5.194 1.00 0.00 S ATOM 0 H CYS A 467 47.185 9.636 -8.109 1.00 0.00 H new ATOM 0 HA CYS A 467 46.437 8.534 -5.494 1.00 0.00 H new ATOM 0 HB2 CYS A 467 46.620 11.359 -6.589 1.00 0.00 H new ATOM 0 HB3 CYS A 467 46.078 10.962 -4.970 1.00 0.00 H new ATOM 0 HG CYS A 467 48.655 11.685 -4.426 1.00 0.00 H new ATOM 780 N GLN A 468 43.950 9.527 -5.544 1.00 0.00 N ATOM 781 CA GLN A 468 42.506 9.585 -5.708 1.00 0.00 C ATOM 782 C GLN A 468 41.994 10.954 -5.307 1.00 0.00 C ATOM 783 O GLN A 468 40.922 11.381 -5.725 1.00 0.00 O ATOM 784 CB GLN A 468 41.825 8.502 -4.870 1.00 0.00 C ATOM 785 CG GLN A 468 40.344 8.339 -5.170 1.00 0.00 C ATOM 786 CD GLN A 468 39.681 7.315 -4.279 1.00 0.00 C ATOM 787 OE1 GLN A 468 39.148 7.645 -3.221 1.00 0.00 O ATOM 788 NE2 GLN A 468 39.726 6.068 -4.690 1.00 0.00 N ATOM 0 H GLN A 468 44.277 9.695 -4.593 1.00 0.00 H new ATOM 0 HA GLN A 468 42.268 9.409 -6.757 1.00 0.00 H new ATOM 0 HB2 GLN A 468 42.329 7.551 -5.043 1.00 0.00 H new ATOM 0 HB3 GLN A 468 41.949 8.741 -3.814 1.00 0.00 H new ATOM 0 HG2 GLN A 468 39.844 9.300 -5.048 1.00 0.00 H new ATOM 0 HG3 GLN A 468 40.218 8.045 -6.212 1.00 0.00 H new ATOM 0 HE21 GLN A 468 40.179 5.839 -5.575 1.00 0.00 H new ATOM 0 HE22 GLN A 468 39.308 5.329 -4.124 1.00 0.00 H new ATOM 797 N THR A 469 42.766 11.626 -4.484 1.00 0.00 N ATOM 798 CA THR A 469 42.432 12.949 -4.027 1.00 0.00 C ATOM 799 C THR A 469 43.076 13.993 -4.925 1.00 0.00 C ATOM 800 O THR A 469 43.738 13.649 -5.904 1.00 0.00 O ATOM 801 CB THR A 469 42.907 13.151 -2.576 1.00 0.00 C ATOM 802 OG1 THR A 469 44.247 12.642 -2.430 1.00 0.00 O ATOM 803 CG2 THR A 469 41.984 12.436 -1.603 1.00 0.00 C ATOM 0 H THR A 469 43.646 11.266 -4.113 1.00 0.00 H new ATOM 0 HA THR A 469 41.349 13.063 -4.065 1.00 0.00 H new ATOM 0 HB THR A 469 42.891 14.218 -2.352 1.00 0.00 H new ATOM 0 HG1 THR A 469 44.548 12.773 -1.507 1.00 0.00 H new ATOM 0 HG21 THR A 469 42.338 12.592 -0.584 1.00 0.00 H new ATOM 0 HG22 THR A 469 40.974 12.834 -1.701 1.00 0.00 H new ATOM 0 HG23 THR A 469 41.977 11.369 -1.825 1.00 0.00 H new ATOM 811 N GLU A 470 42.873 15.262 -4.602 1.00 0.00 N ATOM 812 CA GLU A 470 43.485 16.338 -5.359 1.00 0.00 C ATOM 813 C GLU A 470 45.002 16.242 -5.289 1.00 0.00 C ATOM 814 O GLU A 470 45.566 15.759 -4.296 1.00 0.00 O ATOM 815 CB GLU A 470 43.008 17.695 -4.846 1.00 0.00 C ATOM 816 CG GLU A 470 43.158 17.874 -3.356 1.00 0.00 C ATOM 817 CD GLU A 470 42.667 19.220 -2.887 1.00 0.00 C ATOM 818 OE1 GLU A 470 41.438 19.448 -2.889 1.00 0.00 O ATOM 819 OE2 GLU A 470 43.504 20.060 -2.509 1.00 0.00 O ATOM 0 H GLU A 470 42.291 15.569 -3.823 1.00 0.00 H new ATOM 0 HA GLU A 470 43.182 16.241 -6.401 1.00 0.00 H new ATOM 0 HB2 GLU A 470 43.567 18.481 -5.354 1.00 0.00 H new ATOM 0 HB3 GLU A 470 41.959 17.825 -5.114 1.00 0.00 H new ATOM 0 HG2 GLU A 470 42.605 17.089 -2.841 1.00 0.00 H new ATOM 0 HG3 GLU A 470 44.207 17.757 -3.082 1.00 0.00 H new ATOM 826 N TRP A 471 45.651 16.711 -6.326 1.00 0.00 N ATOM 827 CA TRP A 471 47.092 16.612 -6.435 1.00 0.00 C ATOM 828 C TRP A 471 47.791 17.551 -5.462 1.00 0.00 C ATOM 829 O TRP A 471 47.166 18.431 -4.856 1.00 0.00 O ATOM 830 CB TRP A 471 47.547 16.925 -7.872 1.00 0.00 C ATOM 831 CG TRP A 471 47.672 18.403 -8.176 1.00 0.00 C ATOM 832 CD1 TRP A 471 48.825 19.139 -8.185 1.00 0.00 C ATOM 833 CD2 TRP A 471 46.616 19.316 -8.508 1.00 0.00 C ATOM 834 NE1 TRP A 471 48.553 20.443 -8.502 1.00 0.00 N ATOM 835 CE2 TRP A 471 47.208 20.580 -8.705 1.00 0.00 C ATOM 836 CE3 TRP A 471 45.237 19.191 -8.661 1.00 0.00 C ATOM 837 CZ2 TRP A 471 46.465 21.705 -9.044 1.00 0.00 C ATOM 838 CZ3 TRP A 471 44.501 20.309 -8.999 1.00 0.00 C ATOM 839 CH2 TRP A 471 45.116 21.551 -9.188 1.00 0.00 C ATOM 0 H TRP A 471 45.201 17.171 -7.117 1.00 0.00 H new ATOM 0 HA TRP A 471 47.369 15.588 -6.183 1.00 0.00 H new ATOM 0 HB2 TRP A 471 48.510 16.447 -8.048 1.00 0.00 H new ATOM 0 HB3 TRP A 471 46.838 16.481 -8.570 1.00 0.00 H new ATOM 0 HD1 TRP A 471 49.809 18.748 -7.973 1.00 0.00 H new ATOM 0 HE1 TRP A 471 49.242 21.191 -8.575 1.00 0.00 H new ATOM 0 HE3 TRP A 471 44.752 18.237 -8.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 471 46.937 22.665 -9.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 471 43.431 20.223 -9.120 1.00 0.00 H new ATOM 0 HH2 TRP A 471 44.511 22.406 -9.453 1.00 0.00 H new ATOM 850 N THR A 472 49.076 17.350 -5.318 1.00 0.00 N ATOM 851 CA THR A 472 49.900 18.194 -4.506 1.00 0.00 C ATOM 852 C THR A 472 51.262 18.328 -5.168 1.00 0.00 C ATOM 853 O THR A 472 51.655 17.476 -5.967 1.00 0.00 O ATOM 854 CB THR A 472 50.056 17.641 -3.060 1.00 0.00 C ATOM 855 OG1 THR A 472 50.926 18.492 -2.293 1.00 0.00 O ATOM 856 CG2 THR A 472 50.605 16.221 -3.065 1.00 0.00 C ATOM 0 H THR A 472 49.581 16.586 -5.768 1.00 0.00 H new ATOM 0 HA THR A 472 49.421 19.170 -4.423 1.00 0.00 H new ATOM 0 HB THR A 472 49.066 17.625 -2.603 1.00 0.00 H new ATOM 0 HG1 THR A 472 51.665 17.961 -1.928 1.00 0.00 H new ATOM 0 HG21 THR A 472 50.702 15.865 -2.039 1.00 0.00 H new ATOM 0 HG22 THR A 472 49.924 15.570 -3.613 1.00 0.00 H new ATOM 0 HG23 THR A 472 51.583 16.211 -3.546 1.00 0.00 H new ATOM 864 N ARG A 473 51.973 19.395 -4.854 1.00 0.00 N ATOM 865 CA ARG A 473 53.298 19.634 -5.421 1.00 0.00 C ATOM 866 C ARG A 473 54.284 18.537 -5.000 1.00 0.00 C ATOM 867 O ARG A 473 55.377 18.422 -5.554 1.00 0.00 O ATOM 868 CB ARG A 473 53.844 21.015 -4.997 1.00 0.00 C ATOM 869 CG ARG A 473 54.285 21.110 -3.530 1.00 0.00 C ATOM 870 CD ARG A 473 53.104 21.073 -2.567 1.00 0.00 C ATOM 871 NE ARG A 473 52.225 22.226 -2.747 1.00 0.00 N ATOM 872 CZ ARG A 473 50.946 22.282 -2.363 1.00 0.00 C ATOM 873 NH1 ARG A 473 50.353 21.224 -1.813 1.00 0.00 N ATOM 874 NH2 ARG A 473 50.259 23.394 -2.539 1.00 0.00 N ATOM 0 H ARG A 473 51.657 20.117 -4.206 1.00 0.00 H new ATOM 0 HA ARG A 473 53.195 19.616 -6.506 1.00 0.00 H new ATOM 0 HB2 ARG A 473 54.692 21.266 -5.634 1.00 0.00 H new ATOM 0 HB3 ARG A 473 53.075 21.766 -5.180 1.00 0.00 H new ATOM 0 HG2 ARG A 473 54.962 20.287 -3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 473 54.844 22.034 -3.380 1.00 0.00 H new ATOM 0 HD2 ARG A 473 52.537 20.155 -2.722 1.00 0.00 H new ATOM 0 HD3 ARG A 473 53.471 21.052 -1.541 1.00 0.00 H new ATOM 0 HE ARG A 473 52.617 23.051 -3.200 1.00 0.00 H new ATOM 0 HH11 ARG A 473 50.875 20.358 -1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 473 49.376 21.280 -1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 473 50.704 24.206 -2.966 1.00 0.00 H new ATOM 0 HH22 ARG A 473 49.283 23.442 -2.248 1.00 0.00 H new ATOM 888 N ASP A 474 53.892 17.742 -4.018 1.00 0.00 N ATOM 889 CA ASP A 474 54.731 16.663 -3.521 1.00 0.00 C ATOM 890 C ASP A 474 54.789 15.515 -4.517 1.00 0.00 C ATOM 891 O ASP A 474 55.827 14.879 -4.681 1.00 0.00 O ATOM 892 CB ASP A 474 54.216 16.146 -2.175 1.00 0.00 C ATOM 893 CG ASP A 474 54.171 17.215 -1.109 1.00 0.00 C ATOM 894 OD1 ASP A 474 55.221 17.501 -0.498 1.00 0.00 O ATOM 895 OD2 ASP A 474 53.076 17.768 -0.866 1.00 0.00 O ATOM 0 H ASP A 474 52.991 17.824 -3.546 1.00 0.00 H new ATOM 0 HA ASP A 474 55.735 17.065 -3.386 1.00 0.00 H new ATOM 0 HB2 ASP A 474 53.216 15.733 -2.309 1.00 0.00 H new ATOM 0 HB3 ASP A 474 54.855 15.330 -1.837 1.00 0.00 H new ATOM 900 N CYS A 475 53.674 15.256 -5.187 1.00 0.00 N ATOM 901 CA CYS A 475 53.610 14.162 -6.136 1.00 0.00 C ATOM 902 C CYS A 475 53.517 14.659 -7.577 1.00 0.00 C ATOM 903 O CYS A 475 53.372 13.864 -8.514 1.00 0.00 O ATOM 904 CB CYS A 475 52.453 13.227 -5.789 1.00 0.00 C ATOM 905 SG CYS A 475 50.797 13.991 -5.785 1.00 0.00 S ATOM 0 H CYS A 475 52.809 15.787 -5.089 1.00 0.00 H new ATOM 0 HA CYS A 475 54.541 13.599 -6.062 1.00 0.00 H new ATOM 0 HB2 CYS A 475 52.451 12.401 -6.500 1.00 0.00 H new ATOM 0 HB3 CYS A 475 52.638 12.799 -4.804 1.00 0.00 H new ATOM 0 HG CYS A 475 50.006 13.316 -6.565 1.00 0.00 H new ATOM 910 N MET A 476 53.616 15.967 -7.754 1.00 0.00 N ATOM 911 CA MET A 476 53.569 16.557 -9.084 1.00 0.00 C ATOM 912 C MET A 476 54.789 16.129 -9.896 1.00 0.00 C ATOM 913 O MET A 476 55.857 15.867 -9.343 1.00 0.00 O ATOM 914 CB MET A 476 53.496 18.090 -9.012 1.00 0.00 C ATOM 915 CG MET A 476 54.769 18.757 -8.550 1.00 0.00 C ATOM 916 SD MET A 476 54.639 20.551 -8.551 1.00 0.00 S ATOM 917 CE MET A 476 56.269 20.990 -7.971 1.00 0.00 C ATOM 0 H MET A 476 53.729 16.640 -6.996 1.00 0.00 H new ATOM 0 HA MET A 476 52.666 16.197 -9.578 1.00 0.00 H new ATOM 0 HB2 MET A 476 53.236 18.475 -9.998 1.00 0.00 H new ATOM 0 HB3 MET A 476 52.688 18.371 -8.337 1.00 0.00 H new ATOM 0 HG2 MET A 476 55.013 18.413 -7.545 1.00 0.00 H new ATOM 0 HG3 MET A 476 55.591 18.454 -9.198 1.00 0.00 H new ATOM 0 HE1 MET A 476 56.349 22.075 -7.897 1.00 0.00 H new ATOM 0 HE2 MET A 476 56.438 20.546 -6.990 1.00 0.00 H new ATOM 0 HE3 MET A 476 57.017 20.618 -8.671 1.00 0.00 H new ATOM 927 N GLY A 477 54.624 16.056 -11.201 1.00 0.00 N ATOM 928 CA GLY A 477 55.711 15.650 -12.066 1.00 0.00 C ATOM 929 C GLY A 477 55.820 14.147 -12.173 1.00 0.00 C ATOM 930 O GLY A 477 55.677 13.587 -13.258 1.00 0.00 O ATOM 0 H GLY A 477 53.752 16.272 -11.684 1.00 0.00 H new ATOM 0 HA2 GLY A 477 55.561 16.074 -13.059 1.00 0.00 H new ATOM 0 HA3 GLY A 477 56.648 16.055 -11.684 1.00 0.00 H new ATOM 934 N ALA A 478 56.045 13.495 -11.035 1.00 0.00 N ATOM 935 CA ALA A 478 56.198 12.043 -10.973 1.00 0.00 C ATOM 936 C ALA A 478 54.962 11.311 -11.492 1.00 0.00 C ATOM 937 O ALA A 478 55.064 10.209 -12.025 1.00 0.00 O ATOM 938 CB ALA A 478 56.506 11.605 -9.549 1.00 0.00 C ATOM 0 H ALA A 478 56.126 13.958 -10.130 1.00 0.00 H new ATOM 0 HA ALA A 478 57.032 11.777 -11.622 1.00 0.00 H new ATOM 0 HB1 ALA A 478 56.617 10.521 -9.518 1.00 0.00 H new ATOM 0 HB2 ALA A 478 57.432 12.075 -9.216 1.00 0.00 H new ATOM 0 HB3 ALA A 478 55.690 11.905 -8.892 1.00 0.00 H new ATOM 944 N HIS A 479 53.798 11.914 -11.321 1.00 0.00 N ATOM 945 CA HIS A 479 52.568 11.296 -11.789 1.00 0.00 C ATOM 946 C HIS A 479 52.238 11.711 -13.217 1.00 0.00 C ATOM 947 O HIS A 479 52.096 10.865 -14.079 1.00 0.00 O ATOM 948 CB HIS A 479 51.386 11.647 -10.893 1.00 0.00 C ATOM 949 CG HIS A 479 51.453 11.117 -9.491 1.00 0.00 C ATOM 950 ND1 HIS A 479 51.758 9.823 -9.160 1.00 0.00 N ATOM 951 CD2 HIS A 479 51.187 11.739 -8.331 1.00 0.00 C ATOM 952 CE1 HIS A 479 51.657 9.705 -7.825 1.00 0.00 C ATOM 953 NE2 HIS A 479 51.306 10.847 -7.276 1.00 0.00 N ATOM 0 H HIS A 479 53.678 12.820 -10.867 1.00 0.00 H new ATOM 0 HA HIS A 479 52.738 10.220 -11.757 1.00 0.00 H new ATOM 0 HB2 HIS A 479 51.298 12.732 -10.848 1.00 0.00 H new ATOM 0 HB3 HIS A 479 50.475 11.272 -11.360 1.00 0.00 H new ATOM 0 HD2 HIS A 479 50.920 12.781 -8.234 1.00 0.00 H new ATOM 0 HE1 HIS A 479 51.840 8.793 -7.276 1.00 0.00 H new ATOM 0 HE2 HIS A 479 51.154 11.036 -6.285 1.00 0.00 H new ATOM 961 N TRP A 480 52.149 13.039 -13.429 1.00 0.00 N ATOM 962 CA TRP A 480 51.715 13.673 -14.707 1.00 0.00 C ATOM 963 C TRP A 480 51.860 12.773 -15.942 1.00 0.00 C ATOM 964 O TRP A 480 50.871 12.278 -16.479 1.00 0.00 O ATOM 965 CB TRP A 480 52.466 14.983 -14.947 1.00 0.00 C ATOM 966 CG TRP A 480 52.298 16.050 -13.884 1.00 0.00 C ATOM 967 CD1 TRP A 480 53.075 17.162 -13.758 1.00 0.00 C ATOM 968 CD2 TRP A 480 51.309 16.132 -12.815 1.00 0.00 C ATOM 969 NE1 TRP A 480 52.660 17.919 -12.693 1.00 0.00 N ATOM 970 CE2 TRP A 480 51.582 17.320 -12.103 1.00 0.00 C ATOM 971 CE3 TRP A 480 50.227 15.330 -12.386 1.00 0.00 C ATOM 972 CZ2 TRP A 480 50.831 17.725 -11.003 1.00 0.00 C ATOM 973 CZ3 TRP A 480 49.490 15.748 -11.298 1.00 0.00 C ATOM 974 CH2 TRP A 480 49.793 16.930 -10.622 1.00 0.00 C ATOM 0 H TRP A 480 52.380 13.722 -12.707 1.00 0.00 H new ATOM 0 HA TRP A 480 50.649 13.861 -14.580 1.00 0.00 H new ATOM 0 HB2 TRP A 480 53.528 14.757 -15.042 1.00 0.00 H new ATOM 0 HB3 TRP A 480 52.141 15.395 -15.902 1.00 0.00 H new ATOM 0 HD1 TRP A 480 53.902 17.412 -14.406 1.00 0.00 H new ATOM 0 HE1 TRP A 480 53.089 18.793 -12.388 1.00 0.00 H new ATOM 0 HE3 TRP A 480 49.983 14.411 -12.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 480 51.063 18.636 -10.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 480 48.659 15.146 -10.961 1.00 0.00 H new ATOM 0 HH2 TRP A 480 49.189 17.222 -9.775 1.00 0.00 H new ATOM 985 N PHE A 481 53.083 12.569 -16.396 1.00 0.00 N ATOM 986 CA PHE A 481 53.303 11.756 -17.583 1.00 0.00 C ATOM 987 C PHE A 481 54.122 10.509 -17.268 1.00 0.00 C ATOM 988 O PHE A 481 54.305 9.640 -18.130 1.00 0.00 O ATOM 989 CB PHE A 481 53.984 12.576 -18.683 1.00 0.00 C ATOM 990 CG PHE A 481 53.189 13.769 -19.141 1.00 0.00 C ATOM 991 CD1 PHE A 481 52.065 13.605 -19.932 1.00 0.00 C ATOM 992 CD2 PHE A 481 53.569 15.054 -18.783 1.00 0.00 C ATOM 993 CE1 PHE A 481 51.333 14.697 -20.357 1.00 0.00 C ATOM 994 CE2 PHE A 481 52.840 16.149 -19.207 1.00 0.00 C ATOM 995 CZ PHE A 481 51.721 15.971 -19.995 1.00 0.00 C ATOM 0 H PHE A 481 53.929 12.948 -15.970 1.00 0.00 H new ATOM 0 HA PHE A 481 52.326 11.431 -17.941 1.00 0.00 H new ATOM 0 HB2 PHE A 481 54.954 12.917 -18.320 1.00 0.00 H new ATOM 0 HB3 PHE A 481 54.174 11.929 -19.539 1.00 0.00 H new ATOM 0 HD1 PHE A 481 51.756 12.611 -20.221 1.00 0.00 H new ATOM 0 HD2 PHE A 481 54.444 15.200 -18.167 1.00 0.00 H new ATOM 0 HE1 PHE A 481 50.457 14.554 -20.972 1.00 0.00 H new ATOM 0 HE2 PHE A 481 53.146 17.145 -18.922 1.00 0.00 H new ATOM 0 HZ PHE A 481 51.151 16.826 -20.327 1.00 0.00 H new ATOM 1005 N GLY A 482 54.600 10.414 -16.038 1.00 0.00 N ATOM 1006 CA GLY A 482 55.402 9.277 -15.647 1.00 0.00 C ATOM 1007 C GLY A 482 56.685 9.705 -14.983 1.00 0.00 C ATOM 1008 O GLY A 482 57.247 8.921 -14.188 1.00 0.00 O ATOM 1009 OXT GLY A 482 57.137 10.830 -15.242 1.00 0.00 O ATOM 0 H GLY A 482 54.446 11.105 -15.303 1.00 0.00 H new ATOM 0 HA2 GLY A 482 54.832 8.646 -14.965 1.00 0.00 H new ATOM 0 HA3 GLY A 482 55.630 8.673 -16.525 1.00 0.00 H new