USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 395 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 498 HIS : no HE2:sc= 0.386 K(o=0.12,f=-3.5) USER MOD Set 1.2: A 499 GLN : amide:sc= -0.268 K(o=0.12,f=-1.1) USER MOD Single : A 462 SER OG : rot -29:sc= 0.446 USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 469 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 470 SER OG : rot 82:sc= 1.25 USER MOD Single : A 471 SER OG : rot -103:sc= 1.08 USER MOD Single : A 478 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 480 TYR OH : rot 180:sc= 0 USER MOD Single : A 482 MET CE :methyl 134:sc= -0.216 (180deg=-0.961) USER MOD Single : A 483 THR OG1 : rot 89:sc= 1.31 USER MOD Single : A 489 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 492 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 496 LYS NZ :NH3+ -172:sc=-0.00746 (180deg=-0.175) USER MOD Single : A 500 MET CE :methyl -172:sc= -0.413 (180deg=-0.665) USER MOD Single : A 503 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 462 -6.832 -1.254 7.462 1.00 1.77 N ATOM 2 CA SER A 462 -5.900 -0.562 8.348 1.00 1.60 C ATOM 3 C SER A 462 -4.468 -1.057 8.182 1.00 1.25 C ATOM 4 O SER A 462 -3.543 -0.263 7.989 1.00 1.09 O ATOM 5 CB SER A 462 -6.354 -0.758 9.789 1.00 1.97 C ATOM 6 OG SER A 462 -6.797 -2.094 9.993 1.00 2.70 O ATOM 0 HA SER A 462 -5.904 0.496 8.085 1.00 1.60 H new ATOM 0 HB2 SER A 462 -5.533 -0.533 10.469 1.00 1.97 H new ATOM 0 HB3 SER A 462 -7.160 -0.062 10.021 1.00 1.97 H new ATOM 0 HG SER A 462 -7.154 -2.452 9.153 1.00 2.70 H new ATOM 14 N VAL A 463 -4.301 -2.371 8.256 1.00 1.25 N ATOM 15 CA VAL A 463 -2.987 -2.996 8.168 1.00 1.07 C ATOM 16 C VAL A 463 -2.270 -2.593 6.881 1.00 0.89 C ATOM 17 O VAL A 463 -1.087 -2.263 6.894 1.00 0.76 O ATOM 18 CB VAL A 463 -3.107 -4.535 8.226 1.00 1.28 C ATOM 19 CG1 VAL A 463 -1.734 -5.187 8.249 1.00 1.28 C ATOM 20 CG2 VAL A 463 -3.921 -4.961 9.437 1.00 1.50 C ATOM 0 H VAL A 463 -5.069 -3.031 8.378 1.00 1.25 H new ATOM 0 HA VAL A 463 -2.404 -2.648 9.021 1.00 1.07 H new ATOM 0 HB VAL A 463 -3.624 -4.869 7.326 1.00 1.28 H new ATOM 0 HG11 VAL A 463 -1.846 -6.270 8.290 1.00 1.28 H new ATOM 0 HG12 VAL A 463 -1.186 -4.913 7.348 1.00 1.28 H new ATOM 0 HG13 VAL A 463 -1.184 -4.846 9.126 1.00 1.28 H new ATOM 0 HG21 VAL A 463 -3.995 -6.048 9.461 1.00 1.50 H new ATOM 0 HG22 VAL A 463 -3.432 -4.610 10.346 1.00 1.50 H new ATOM 0 HG23 VAL A 463 -4.920 -4.531 9.373 1.00 1.50 H new ATOM 30 N ILE A 464 -3.005 -2.596 5.780 1.00 1.02 N ATOM 31 CA ILE A 464 -2.432 -2.290 4.479 1.00 1.02 C ATOM 32 C ILE A 464 -2.025 -0.824 4.408 1.00 0.88 C ATOM 33 O ILE A 464 -0.864 -0.507 4.148 1.00 0.84 O ATOM 34 CB ILE A 464 -3.412 -2.600 3.321 1.00 1.35 C ATOM 35 CG1 ILE A 464 -3.820 -4.079 3.308 1.00 1.81 C ATOM 36 CG2 ILE A 464 -2.786 -2.225 1.988 1.00 1.96 C ATOM 37 CD1 ILE A 464 -4.830 -4.459 4.367 1.00 2.72 C ATOM 0 H ILE A 464 -4.003 -2.808 5.762 1.00 1.02 H new ATOM 0 HA ILE A 464 -1.555 -2.927 4.363 1.00 1.02 H new ATOM 0 HB ILE A 464 -4.310 -2.004 3.480 1.00 1.35 H new ATOM 0 HG12 ILE A 464 -4.231 -4.321 2.328 1.00 1.81 H new ATOM 0 HG13 ILE A 464 -2.927 -4.691 3.439 1.00 1.81 H new ATOM 0 HG21 ILE A 464 -3.485 -2.448 1.182 1.00 1.96 H new ATOM 0 HG22 ILE A 464 -2.553 -1.160 1.982 1.00 1.96 H new ATOM 0 HG23 ILE A 464 -1.870 -2.798 1.842 1.00 1.96 H new ATOM 0 HD11 ILE A 464 -5.061 -5.521 4.285 1.00 2.72 H new ATOM 0 HD12 ILE A 464 -4.417 -4.253 5.354 1.00 2.72 H new ATOM 0 HD13 ILE A 464 -5.741 -3.878 4.226 1.00 2.72 H new ATOM 49 N ARG A 465 -2.988 0.056 4.669 1.00 0.94 N ATOM 50 CA ARG A 465 -2.770 1.500 4.607 1.00 0.95 C ATOM 51 C ARG A 465 -1.588 1.920 5.478 1.00 0.83 C ATOM 52 O ARG A 465 -0.756 2.731 5.068 1.00 0.90 O ATOM 53 CB ARG A 465 -4.042 2.234 5.048 1.00 1.18 C ATOM 54 CG ARG A 465 -3.865 3.732 5.226 1.00 1.57 C ATOM 55 CD ARG A 465 -5.169 4.395 5.645 1.00 1.81 C ATOM 56 NE ARG A 465 -6.130 4.450 4.546 1.00 2.13 N ATOM 57 CZ ARG A 465 -7.332 3.874 4.563 1.00 2.61 C ATOM 58 NH1 ARG A 465 -7.737 3.188 5.627 1.00 2.88 N ATOM 59 NH2 ARG A 465 -8.130 3.993 3.510 1.00 3.37 N ATOM 0 H ARG A 465 -3.938 -0.209 4.929 1.00 0.94 H new ATOM 0 HA ARG A 465 -2.536 1.768 3.577 1.00 0.95 H new ATOM 0 HB2 ARG A 465 -4.825 2.057 4.310 1.00 1.18 H new ATOM 0 HB3 ARG A 465 -4.388 1.806 5.989 1.00 1.18 H new ATOM 0 HG2 ARG A 465 -3.099 3.923 5.977 1.00 1.57 H new ATOM 0 HG3 ARG A 465 -3.513 4.173 4.293 1.00 1.57 H new ATOM 0 HD2 ARG A 465 -5.604 3.846 6.480 1.00 1.81 H new ATOM 0 HD3 ARG A 465 -4.965 5.405 6.000 1.00 1.81 H new ATOM 0 HE ARG A 465 -5.863 4.965 3.707 1.00 2.13 H new ATOM 0 HH11 ARG A 465 -7.126 3.099 6.439 1.00 2.88 H new ATOM 0 HH12 ARG A 465 -8.658 2.751 5.631 1.00 2.88 H new ATOM 0 HH21 ARG A 465 -7.822 4.523 2.694 1.00 3.37 H new ATOM 0 HH22 ARG A 465 -9.051 3.555 3.516 1.00 3.37 H new ATOM 73 N SER A 466 -1.510 1.348 6.670 1.00 0.80 N ATOM 74 CA SER A 466 -0.463 1.697 7.607 1.00 0.87 C ATOM 75 C SER A 466 0.888 1.179 7.117 1.00 0.85 C ATOM 76 O SER A 466 1.863 1.931 7.049 1.00 1.03 O ATOM 77 CB SER A 466 -0.793 1.136 8.995 1.00 0.96 C ATOM 78 OG SER A 466 -0.106 1.839 10.019 1.00 1.63 O ATOM 0 H SER A 466 -2.162 0.640 7.008 1.00 0.80 H new ATOM 0 HA SER A 466 -0.401 2.783 7.679 1.00 0.87 H new ATOM 0 HB2 SER A 466 -1.867 1.199 9.168 1.00 0.96 H new ATOM 0 HB3 SER A 466 -0.525 0.080 9.035 1.00 0.96 H new ATOM 0 HG SER A 466 -0.340 1.458 10.891 1.00 1.63 H new ATOM 84 N ILE A 467 0.942 -0.096 6.740 1.00 0.78 N ATOM 85 CA ILE A 467 2.205 -0.718 6.361 1.00 0.91 C ATOM 86 C ILE A 467 2.806 -0.096 5.099 1.00 0.96 C ATOM 87 O ILE A 467 4.010 0.182 5.065 1.00 1.18 O ATOM 88 CB ILE A 467 2.071 -2.251 6.196 1.00 1.02 C ATOM 89 CG1 ILE A 467 1.843 -2.897 7.569 1.00 1.14 C ATOM 90 CG2 ILE A 467 3.309 -2.842 5.523 1.00 1.24 C ATOM 91 CD1 ILE A 467 1.711 -4.403 7.522 1.00 1.59 C ATOM 0 H ILE A 467 0.132 -0.714 6.689 1.00 0.78 H new ATOM 0 HA ILE A 467 2.892 -0.525 7.185 1.00 0.91 H new ATOM 0 HB ILE A 467 1.215 -2.460 5.554 1.00 1.02 H new ATOM 0 HG12 ILE A 467 2.673 -2.635 8.225 1.00 1.14 H new ATOM 0 HG13 ILE A 467 0.940 -2.476 8.012 1.00 1.14 H new ATOM 0 HG21 ILE A 467 3.187 -3.920 5.420 1.00 1.24 H new ATOM 0 HG22 ILE A 467 3.435 -2.395 4.537 1.00 1.24 H new ATOM 0 HG23 ILE A 467 4.189 -2.633 6.132 1.00 1.24 H new ATOM 0 HD11 ILE A 467 1.552 -4.786 8.530 1.00 1.59 H new ATOM 0 HD12 ILE A 467 0.863 -4.674 6.893 1.00 1.59 H new ATOM 0 HD13 ILE A 467 2.622 -4.835 7.109 1.00 1.59 H new ATOM 103 N ILE A 468 1.991 0.152 4.074 1.00 0.87 N ATOM 104 CA ILE A 468 2.533 0.706 2.837 1.00 0.99 C ATOM 105 C ILE A 468 3.155 2.070 3.109 1.00 1.08 C ATOM 106 O ILE A 468 4.270 2.331 2.691 1.00 1.27 O ATOM 107 CB ILE A 468 1.505 0.796 1.672 1.00 1.02 C ATOM 108 CG1 ILE A 468 0.514 1.956 1.864 1.00 0.80 C ATOM 109 CG2 ILE A 468 0.764 -0.530 1.514 1.00 1.34 C ATOM 110 CD1 ILE A 468 -0.581 2.005 0.821 1.00 1.65 C ATOM 0 H ILE A 468 0.985 -0.016 4.073 1.00 0.87 H new ATOM 0 HA ILE A 468 3.295 0.005 2.498 1.00 0.99 H new ATOM 0 HB ILE A 468 2.062 1.000 0.758 1.00 1.02 H new ATOM 0 HG12 ILE A 468 0.059 1.873 2.851 1.00 0.80 H new ATOM 0 HG13 ILE A 468 1.063 2.897 1.845 1.00 0.80 H new ATOM 0 HG21 ILE A 468 0.048 -0.452 0.695 1.00 1.34 H new ATOM 0 HG22 ILE A 468 1.479 -1.323 1.296 1.00 1.34 H new ATOM 0 HG23 ILE A 468 0.234 -0.763 2.438 1.00 1.34 H new ATOM 0 HD11 ILE A 468 -1.239 2.850 1.024 1.00 1.65 H new ATOM 0 HD12 ILE A 468 -0.137 2.121 -0.168 1.00 1.65 H new ATOM 0 HD13 ILE A 468 -1.157 1.080 0.854 1.00 1.65 H new ATOM 122 N LYS A 469 2.472 2.910 3.882 1.00 1.04 N ATOM 123 CA LYS A 469 2.994 4.234 4.189 1.00 1.27 C ATOM 124 C LYS A 469 4.174 4.123 5.142 1.00 1.47 C ATOM 125 O LYS A 469 5.005 5.021 5.234 1.00 1.68 O ATOM 126 CB LYS A 469 1.902 5.116 4.795 1.00 1.35 C ATOM 127 CG LYS A 469 1.756 5.001 6.304 1.00 1.75 C ATOM 128 CD LYS A 469 0.887 6.115 6.854 1.00 1.96 C ATOM 129 CE LYS A 469 0.736 6.008 8.359 1.00 2.66 C ATOM 130 NZ LYS A 469 -0.001 7.168 8.923 1.00 2.97 N ATOM 0 H LYS A 469 1.567 2.699 4.302 1.00 1.04 H new ATOM 0 HA LYS A 469 3.333 4.697 3.262 1.00 1.27 H new ATOM 0 HB2 LYS A 469 2.112 6.155 4.542 1.00 1.35 H new ATOM 0 HB3 LYS A 469 0.949 4.861 4.331 1.00 1.35 H new ATOM 0 HG2 LYS A 469 1.319 4.035 6.558 1.00 1.75 H new ATOM 0 HG3 LYS A 469 2.740 5.038 6.772 1.00 1.75 H new ATOM 0 HD2 LYS A 469 1.325 7.080 6.599 1.00 1.96 H new ATOM 0 HD3 LYS A 469 -0.096 6.077 6.385 1.00 1.96 H new ATOM 0 HE2 LYS A 469 0.209 5.087 8.607 1.00 2.66 H new ATOM 0 HE3 LYS A 469 1.722 5.945 8.820 1.00 2.66 H new ATOM 0 HZ1 LYS A 469 -0.084 7.059 9.954 1.00 2.97 H new ATOM 0 HZ2 LYS A 469 0.515 8.045 8.708 1.00 2.97 H new ATOM 0 HZ3 LYS A 469 -0.951 7.214 8.502 1.00 2.97 H new ATOM 144 N SER A 470 4.225 3.018 5.861 1.00 1.46 N ATOM 145 CA SER A 470 5.335 2.751 6.764 1.00 1.71 C ATOM 146 C SER A 470 6.458 1.965 6.086 1.00 1.82 C ATOM 147 O SER A 470 7.453 1.638 6.734 1.00 2.10 O ATOM 148 CB SER A 470 4.845 1.997 7.996 1.00 1.74 C ATOM 149 OG SER A 470 3.844 2.739 8.668 1.00 2.10 O ATOM 0 H SER A 470 3.512 2.289 5.839 1.00 1.46 H new ATOM 0 HA SER A 470 5.744 3.716 7.063 1.00 1.71 H new ATOM 0 HB2 SER A 470 4.449 1.025 7.701 1.00 1.74 H new ATOM 0 HB3 SER A 470 5.680 1.809 8.670 1.00 1.74 H new ATOM 0 HG SER A 470 2.980 2.595 8.229 1.00 2.10 H new ATOM 155 N SER A 471 6.295 1.626 4.805 1.00 1.68 N ATOM 156 CA SER A 471 7.383 0.999 4.058 1.00 1.90 C ATOM 157 C SER A 471 8.584 1.949 3.985 1.00 1.57 C ATOM 158 O SER A 471 8.600 2.910 3.216 1.00 1.83 O ATOM 159 CB SER A 471 6.928 0.584 2.650 1.00 2.65 C ATOM 160 OG SER A 471 6.604 1.706 1.848 1.00 3.40 O ATOM 0 H SER A 471 5.437 1.772 4.273 1.00 1.68 H new ATOM 0 HA SER A 471 7.682 0.093 4.585 1.00 1.90 H new ATOM 0 HB2 SER A 471 7.718 0.009 2.168 1.00 2.65 H new ATOM 0 HB3 SER A 471 6.060 -0.070 2.727 1.00 2.65 H new ATOM 0 HG SER A 471 5.630 1.800 1.796 1.00 3.40 H new ATOM 166 N ARG A 472 9.589 1.682 4.801 1.00 1.77 N ATOM 167 CA ARG A 472 10.745 2.559 4.901 1.00 1.99 C ATOM 168 C ARG A 472 11.766 2.270 3.805 1.00 1.90 C ATOM 169 O ARG A 472 12.923 1.948 4.079 1.00 2.38 O ATOM 170 CB ARG A 472 11.371 2.420 6.288 1.00 2.75 C ATOM 171 CG ARG A 472 10.513 3.024 7.388 1.00 3.26 C ATOM 172 CD ARG A 472 10.985 2.601 8.766 1.00 3.92 C ATOM 173 NE ARG A 472 10.770 1.172 8.999 1.00 4.22 N ATOM 174 CZ ARG A 472 10.751 0.610 10.209 1.00 4.90 C ATOM 175 NH1 ARG A 472 10.916 1.355 11.297 1.00 5.31 N ATOM 176 NH2 ARG A 472 10.562 -0.699 10.330 1.00 5.50 N ATOM 0 H ARG A 472 9.629 0.862 5.406 1.00 1.77 H new ATOM 0 HA ARG A 472 10.414 3.588 4.761 1.00 1.99 H new ATOM 0 HB2 ARG A 472 11.537 1.364 6.502 1.00 2.75 H new ATOM 0 HB3 ARG A 472 12.348 2.903 6.290 1.00 2.75 H new ATOM 0 HG2 ARG A 472 10.538 4.111 7.313 1.00 3.26 H new ATOM 0 HG3 ARG A 472 9.476 2.719 7.249 1.00 3.26 H new ATOM 0 HD2 ARG A 472 12.045 2.831 8.874 1.00 3.92 H new ATOM 0 HD3 ARG A 472 10.455 3.177 9.525 1.00 3.92 H new ATOM 0 HE ARG A 472 10.626 0.570 8.188 1.00 4.22 H new ATOM 0 HH11 ARG A 472 11.058 2.361 11.209 1.00 5.31 H new ATOM 0 HH12 ARG A 472 10.901 0.921 12.220 1.00 5.31 H new ATOM 0 HH21 ARG A 472 10.431 -1.274 9.498 1.00 5.50 H new ATOM 0 HH22 ARG A 472 10.547 -1.129 11.255 1.00 5.50 H new ATOM 190 N LEU A 473 11.324 2.390 2.560 1.00 1.57 N ATOM 191 CA LEU A 473 12.203 2.218 1.417 1.00 1.68 C ATOM 192 C LEU A 473 11.807 3.151 0.278 1.00 1.46 C ATOM 193 O LEU A 473 12.625 3.937 -0.201 1.00 2.00 O ATOM 194 CB LEU A 473 12.224 0.759 0.933 1.00 2.11 C ATOM 195 CG LEU A 473 10.868 0.108 0.620 1.00 1.80 C ATOM 196 CD1 LEU A 473 11.048 -0.995 -0.408 1.00 2.32 C ATOM 197 CD2 LEU A 473 10.249 -0.465 1.882 1.00 2.17 C ATOM 0 H LEU A 473 10.357 2.607 2.318 1.00 1.57 H new ATOM 0 HA LEU A 473 13.211 2.477 1.742 1.00 1.68 H new ATOM 0 HB2 LEU A 473 12.839 0.709 0.035 1.00 2.11 H new ATOM 0 HB3 LEU A 473 12.721 0.157 1.694 1.00 2.11 H new ATOM 0 HG LEU A 473 10.202 0.871 0.218 1.00 1.80 H new ATOM 0 HD11 LEU A 473 10.082 -1.452 -0.625 1.00 2.32 H new ATOM 0 HD12 LEU A 473 11.464 -0.575 -1.324 1.00 2.32 H new ATOM 0 HD13 LEU A 473 11.727 -1.752 -0.015 1.00 2.32 H new ATOM 0 HD21 LEU A 473 9.289 -0.922 1.641 1.00 2.17 H new ATOM 0 HD22 LEU A 473 10.914 -1.219 2.304 1.00 2.17 H new ATOM 0 HD23 LEU A 473 10.099 0.334 2.608 1.00 2.17 H new ATOM 209 N GLU A 474 10.551 3.085 -0.134 1.00 1.28 N ATOM 210 CA GLU A 474 10.079 3.870 -1.260 1.00 1.36 C ATOM 211 C GLU A 474 9.101 4.947 -0.810 1.00 1.06 C ATOM 212 O GLU A 474 7.904 4.700 -0.672 1.00 1.14 O ATOM 213 CB GLU A 474 9.451 2.951 -2.309 1.00 1.92 C ATOM 214 CG GLU A 474 8.594 1.828 -1.739 1.00 2.48 C ATOM 215 CD GLU A 474 8.256 0.788 -2.787 1.00 3.00 C ATOM 216 OE1 GLU A 474 9.194 0.133 -3.295 1.00 3.47 O ATOM 217 OE2 GLU A 474 7.068 0.643 -3.123 1.00 3.36 O ATOM 0 H GLU A 474 9.840 2.494 0.297 1.00 1.28 H new ATOM 0 HA GLU A 474 10.931 4.379 -1.711 1.00 1.36 H new ATOM 0 HB2 GLU A 474 8.838 3.553 -2.980 1.00 1.92 H new ATOM 0 HB3 GLU A 474 10.247 2.513 -2.912 1.00 1.92 H new ATOM 0 HG2 GLU A 474 9.122 1.352 -0.912 1.00 2.48 H new ATOM 0 HG3 GLU A 474 7.673 2.245 -1.331 1.00 2.48 H new ATOM 224 N GLU A 475 9.619 6.151 -0.602 1.00 0.94 N ATOM 225 CA GLU A 475 8.816 7.241 -0.072 1.00 0.84 C ATOM 226 C GLU A 475 7.759 7.682 -1.078 1.00 0.73 C ATOM 227 O GLU A 475 6.606 7.931 -0.711 1.00 0.73 O ATOM 228 CB GLU A 475 9.695 8.428 0.345 1.00 1.20 C ATOM 229 CG GLU A 475 10.509 9.030 -0.786 1.00 1.66 C ATOM 230 CD GLU A 475 11.097 10.373 -0.422 1.00 2.13 C ATOM 231 OE1 GLU A 475 10.352 11.374 -0.407 1.00 2.49 O ATOM 232 OE2 GLU A 475 12.315 10.434 -0.153 1.00 2.79 O ATOM 0 H GLU A 475 10.591 6.395 -0.793 1.00 0.94 H new ATOM 0 HA GLU A 475 8.306 6.871 0.817 1.00 0.84 H new ATOM 0 HB2 GLU A 475 9.059 9.203 0.772 1.00 1.20 H new ATOM 0 HB3 GLU A 475 10.374 8.103 1.133 1.00 1.20 H new ATOM 0 HG2 GLU A 475 11.313 8.345 -1.055 1.00 1.66 H new ATOM 0 HG3 GLU A 475 9.876 9.140 -1.667 1.00 1.66 H new ATOM 239 N ASP A 476 8.136 7.751 -2.349 1.00 0.88 N ATOM 240 CA ASP A 476 7.202 8.187 -3.375 1.00 0.98 C ATOM 241 C ASP A 476 6.083 7.177 -3.534 1.00 0.85 C ATOM 242 O ASP A 476 4.923 7.553 -3.586 1.00 0.84 O ATOM 243 CB ASP A 476 7.885 8.426 -4.725 1.00 1.36 C ATOM 244 CG ASP A 476 8.544 7.184 -5.296 1.00 2.00 C ATOM 245 OD1 ASP A 476 9.721 6.930 -4.976 1.00 2.43 O ATOM 246 OD2 ASP A 476 7.891 6.451 -6.063 1.00 2.63 O ATOM 0 H ASP A 476 9.068 7.514 -2.689 1.00 0.88 H new ATOM 0 HA ASP A 476 6.790 9.141 -3.044 1.00 0.98 H new ATOM 0 HB2 ASP A 476 7.147 8.796 -5.437 1.00 1.36 H new ATOM 0 HB3 ASP A 476 8.637 9.207 -4.610 1.00 1.36 H new ATOM 251 N ARG A 477 6.433 5.896 -3.589 1.00 0.89 N ATOM 252 CA ARG A 477 5.437 4.848 -3.739 1.00 0.96 C ATOM 253 C ARG A 477 4.500 4.757 -2.543 1.00 0.80 C ATOM 254 O ARG A 477 3.307 4.579 -2.727 1.00 0.85 O ATOM 255 CB ARG A 477 6.096 3.500 -4.001 1.00 1.23 C ATOM 256 CG ARG A 477 6.230 3.186 -5.478 1.00 1.57 C ATOM 257 CD ARG A 477 7.626 2.710 -5.819 1.00 1.89 C ATOM 258 NE ARG A 477 8.623 3.742 -5.579 1.00 1.95 N ATOM 259 CZ ARG A 477 9.929 3.501 -5.464 1.00 2.54 C ATOM 260 NH1 ARG A 477 10.383 2.253 -5.479 1.00 2.96 N ATOM 261 NH2 ARG A 477 10.776 4.505 -5.299 1.00 2.98 N ATOM 0 H ARG A 477 7.395 5.562 -3.532 1.00 0.89 H new ATOM 0 HA ARG A 477 4.831 5.118 -4.604 1.00 0.96 H new ATOM 0 HB2 ARG A 477 7.084 3.489 -3.541 1.00 1.23 H new ATOM 0 HB3 ARG A 477 5.512 2.716 -3.520 1.00 1.23 H new ATOM 0 HG2 ARG A 477 5.505 2.421 -5.756 1.00 1.57 H new ATOM 0 HG3 ARG A 477 5.994 4.075 -6.063 1.00 1.57 H new ATOM 0 HD2 ARG A 477 7.865 1.829 -5.224 1.00 1.89 H new ATOM 0 HD3 ARG A 477 7.661 2.407 -6.865 1.00 1.89 H new ATOM 0 HE ARG A 477 8.304 4.707 -5.494 1.00 1.95 H new ATOM 0 HH11 ARG A 477 9.732 1.474 -5.579 1.00 2.96 H new ATOM 0 HH12 ARG A 477 11.383 2.073 -5.391 1.00 2.96 H new ATOM 0 HH21 ARG A 477 10.429 5.463 -5.260 1.00 2.98 H new ATOM 0 HH22 ARG A 477 11.775 4.320 -5.211 1.00 2.98 H new ATOM 275 N LYS A 478 5.010 4.875 -1.323 1.00 0.77 N ATOM 276 CA LYS A 478 4.132 4.826 -0.162 1.00 0.90 C ATOM 277 C LYS A 478 3.176 6.014 -0.136 1.00 0.74 C ATOM 278 O LYS A 478 1.999 5.864 0.185 1.00 0.80 O ATOM 279 CB LYS A 478 4.916 4.713 1.149 1.00 1.21 C ATOM 280 CG LYS A 478 5.900 5.833 1.451 1.00 1.27 C ATOM 281 CD LYS A 478 6.711 5.487 2.692 1.00 1.66 C ATOM 282 CE LYS A 478 7.752 6.541 3.031 1.00 1.97 C ATOM 283 NZ LYS A 478 7.142 7.811 3.502 1.00 2.30 N ATOM 0 H LYS A 478 6.000 5.002 -1.115 1.00 0.77 H new ATOM 0 HA LYS A 478 3.534 3.920 -0.255 1.00 0.90 H new ATOM 0 HB2 LYS A 478 4.201 4.657 1.970 1.00 1.21 H new ATOM 0 HB3 LYS A 478 5.464 3.771 1.138 1.00 1.21 H new ATOM 0 HG2 LYS A 478 6.565 5.984 0.601 1.00 1.27 H new ATOM 0 HG3 LYS A 478 5.363 6.769 1.606 1.00 1.27 H new ATOM 0 HD2 LYS A 478 6.036 5.365 3.539 1.00 1.66 H new ATOM 0 HD3 LYS A 478 7.208 4.529 2.540 1.00 1.66 H new ATOM 0 HE2 LYS A 478 8.419 6.154 3.802 1.00 1.97 H new ATOM 0 HE3 LYS A 478 8.363 6.740 2.151 1.00 1.97 H new ATOM 0 HZ1 LYS A 478 7.893 8.497 3.720 1.00 2.30 H new ATOM 0 HZ2 LYS A 478 6.526 8.197 2.758 1.00 2.30 H new ATOM 0 HZ3 LYS A 478 6.580 7.630 4.358 1.00 2.30 H new ATOM 297 N ARG A 479 3.677 7.187 -0.492 1.00 0.71 N ATOM 298 CA ARG A 479 2.824 8.364 -0.632 1.00 0.86 C ATOM 299 C ARG A 479 1.818 8.173 -1.767 1.00 0.80 C ATOM 300 O ARG A 479 0.613 8.366 -1.592 1.00 0.90 O ATOM 301 CB ARG A 479 3.664 9.612 -0.910 1.00 1.09 C ATOM 302 CG ARG A 479 4.345 10.189 0.319 1.00 1.22 C ATOM 303 CD ARG A 479 3.329 10.643 1.354 1.00 1.88 C ATOM 304 NE ARG A 479 2.345 11.571 0.791 1.00 2.47 N ATOM 305 CZ ARG A 479 1.356 12.117 1.498 1.00 3.27 C ATOM 306 NH1 ARG A 479 1.246 11.862 2.795 1.00 3.65 N ATOM 307 NH2 ARG A 479 0.475 12.918 0.911 1.00 4.14 N ATOM 0 H ARG A 479 4.664 7.352 -0.689 1.00 0.71 H new ATOM 0 HA ARG A 479 2.286 8.495 0.307 1.00 0.86 H new ATOM 0 HB2 ARG A 479 4.424 9.367 -1.652 1.00 1.09 H new ATOM 0 HB3 ARG A 479 3.024 10.377 -1.350 1.00 1.09 H new ATOM 0 HG2 ARG A 479 5.003 9.439 0.758 1.00 1.22 H new ATOM 0 HG3 ARG A 479 4.971 11.032 0.028 1.00 1.22 H new ATOM 0 HD2 ARG A 479 2.814 9.773 1.762 1.00 1.88 H new ATOM 0 HD3 ARG A 479 3.847 11.124 2.183 1.00 1.88 H new ATOM 0 HE ARG A 479 2.421 11.813 -0.197 1.00 2.47 H new ATOM 0 HH11 ARG A 479 1.919 11.247 3.253 1.00 3.65 H new ATOM 0 HH12 ARG A 479 0.488 12.281 3.335 1.00 3.65 H new ATOM 0 HH21 ARG A 479 0.553 13.118 -0.086 1.00 4.14 H new ATOM 0 HH22 ARG A 479 -0.280 13.333 1.457 1.00 4.14 H new ATOM 321 N TYR A 480 2.341 7.784 -2.920 1.00 0.83 N ATOM 322 CA TYR A 480 1.558 7.613 -4.137 1.00 1.03 C ATOM 323 C TYR A 480 0.473 6.553 -3.947 1.00 0.82 C ATOM 324 O TYR A 480 -0.718 6.814 -4.142 1.00 0.82 O ATOM 325 CB TYR A 480 2.507 7.209 -5.271 1.00 1.44 C ATOM 326 CG TYR A 480 1.879 7.113 -6.641 1.00 1.81 C ATOM 327 CD1 TYR A 480 1.456 8.247 -7.320 1.00 2.09 C ATOM 328 CD2 TYR A 480 1.743 5.885 -7.270 1.00 2.00 C ATOM 329 CE1 TYR A 480 0.915 8.160 -8.587 1.00 2.45 C ATOM 330 CE2 TYR A 480 1.198 5.787 -8.534 1.00 2.36 C ATOM 331 CZ TYR A 480 0.788 6.927 -9.190 1.00 2.55 C ATOM 332 OH TYR A 480 0.263 6.835 -10.461 1.00 2.93 O ATOM 0 H TYR A 480 3.332 7.576 -3.039 1.00 0.83 H new ATOM 0 HA TYR A 480 1.059 8.551 -4.382 1.00 1.03 H new ATOM 0 HB2 TYR A 480 3.322 7.931 -5.314 1.00 1.44 H new ATOM 0 HB3 TYR A 480 2.949 6.244 -5.025 1.00 1.44 H new ATOM 0 HD1 TYR A 480 1.552 9.214 -6.849 1.00 2.09 H new ATOM 0 HD2 TYR A 480 2.069 4.990 -6.762 1.00 2.00 H new ATOM 0 HE1 TYR A 480 0.593 9.053 -9.103 1.00 2.45 H new ATOM 0 HE2 TYR A 480 1.093 4.822 -9.007 1.00 2.36 H new ATOM 0 HH TYR A 480 0.244 5.896 -10.740 1.00 2.93 H new ATOM 342 N LEU A 481 0.896 5.366 -3.533 1.00 0.91 N ATOM 343 CA LEU A 481 0.000 4.230 -3.389 1.00 1.15 C ATOM 344 C LEU A 481 -1.040 4.471 -2.305 1.00 1.03 C ATOM 345 O LEU A 481 -2.166 4.036 -2.445 1.00 1.19 O ATOM 346 CB LEU A 481 0.781 2.955 -3.077 1.00 1.66 C ATOM 347 CG LEU A 481 -0.055 1.670 -3.034 1.00 2.09 C ATOM 348 CD1 LEU A 481 -0.737 1.431 -4.374 1.00 2.68 C ATOM 349 CD2 LEU A 481 0.816 0.479 -2.661 1.00 2.73 C ATOM 0 H LEU A 481 1.866 5.165 -3.289 1.00 0.91 H new ATOM 0 HA LEU A 481 -0.517 4.108 -4.341 1.00 1.15 H new ATOM 0 HB2 LEU A 481 1.564 2.835 -3.826 1.00 1.66 H new ATOM 0 HB3 LEU A 481 1.277 3.079 -2.114 1.00 1.66 H new ATOM 0 HG LEU A 481 -0.825 1.787 -2.271 1.00 2.09 H new ATOM 0 HD11 LEU A 481 -1.326 0.515 -4.324 1.00 2.68 H new ATOM 0 HD12 LEU A 481 -1.392 2.271 -4.604 1.00 2.68 H new ATOM 0 HD13 LEU A 481 0.018 1.335 -5.155 1.00 2.68 H new ATOM 0 HD21 LEU A 481 0.206 -0.424 -2.635 1.00 2.73 H new ATOM 0 HD22 LEU A 481 1.608 0.361 -3.401 1.00 2.73 H new ATOM 0 HD23 LEU A 481 1.259 0.646 -1.679 1.00 2.73 H new ATOM 361 N MET A 482 -0.667 5.151 -1.226 1.00 1.05 N ATOM 362 CA MET A 482 -1.624 5.456 -0.157 1.00 1.49 C ATOM 363 C MET A 482 -2.687 6.410 -0.669 1.00 1.39 C ATOM 364 O MET A 482 -3.877 6.214 -0.425 1.00 1.65 O ATOM 365 CB MET A 482 -0.920 6.075 1.052 1.00 2.05 C ATOM 366 CG MET A 482 -1.833 6.289 2.252 1.00 3.10 C ATOM 367 SD MET A 482 -1.066 7.307 3.532 1.00 4.00 S ATOM 368 CE MET A 482 -0.920 8.867 2.663 1.00 4.93 C ATOM 0 H MET A 482 0.278 5.500 -1.065 1.00 1.05 H new ATOM 0 HA MET A 482 -2.090 4.522 0.155 1.00 1.49 H new ATOM 0 HB2 MET A 482 -0.092 5.431 1.348 1.00 2.05 H new ATOM 0 HB3 MET A 482 -0.490 7.033 0.759 1.00 2.05 H new ATOM 0 HG2 MET A 482 -2.757 6.762 1.921 1.00 3.10 H new ATOM 0 HG3 MET A 482 -2.104 5.322 2.675 1.00 3.10 H new ATOM 0 HE1 MET A 482 -1.262 9.676 3.308 1.00 4.93 H new ATOM 0 HE2 MET A 482 0.122 9.036 2.391 1.00 4.93 H new ATOM 0 HE3 MET A 482 -1.531 8.839 1.761 1.00 4.93 H new ATOM 378 N THR A 483 -2.254 7.426 -1.399 1.00 1.25 N ATOM 379 CA THR A 483 -3.177 8.381 -1.989 1.00 1.59 C ATOM 380 C THR A 483 -4.162 7.662 -2.911 1.00 1.32 C ATOM 381 O THR A 483 -5.349 7.991 -2.961 1.00 1.59 O ATOM 382 CB THR A 483 -2.421 9.470 -2.777 1.00 1.93 C ATOM 383 OG1 THR A 483 -1.415 10.064 -1.945 1.00 2.27 O ATOM 384 CG2 THR A 483 -3.374 10.549 -3.264 1.00 2.46 C ATOM 0 H THR A 483 -1.270 7.610 -1.597 1.00 1.25 H new ATOM 0 HA THR A 483 -3.727 8.862 -1.180 1.00 1.59 H new ATOM 0 HB THR A 483 -1.954 9.000 -3.643 1.00 1.93 H new ATOM 0 HG1 THR A 483 -0.581 9.555 -2.025 1.00 2.27 H new ATOM 0 HG21 THR A 483 -2.816 11.305 -3.817 1.00 2.46 H new ATOM 0 HG22 THR A 483 -4.125 10.104 -3.916 1.00 2.46 H new ATOM 0 HG23 THR A 483 -3.865 11.014 -2.409 1.00 2.46 H new ATOM 392 N LEU A 484 -3.660 6.664 -3.617 1.00 0.92 N ATOM 393 CA LEU A 484 -4.492 5.862 -4.503 1.00 0.90 C ATOM 394 C LEU A 484 -5.311 4.836 -3.721 1.00 0.84 C ATOM 395 O LEU A 484 -6.464 4.576 -4.052 1.00 0.91 O ATOM 396 CB LEU A 484 -3.632 5.143 -5.546 1.00 1.15 C ATOM 397 CG LEU A 484 -2.809 6.053 -6.460 1.00 1.69 C ATOM 398 CD1 LEU A 484 -2.063 5.223 -7.492 1.00 2.28 C ATOM 399 CD2 LEU A 484 -3.696 7.082 -7.148 1.00 2.20 C ATOM 0 H LEU A 484 -2.678 6.388 -3.595 1.00 0.92 H new ATOM 0 HA LEU A 484 -5.179 6.541 -5.008 1.00 0.90 H new ATOM 0 HB2 LEU A 484 -2.952 4.467 -5.028 1.00 1.15 H new ATOM 0 HB3 LEU A 484 -4.283 4.527 -6.166 1.00 1.15 H new ATOM 0 HG LEU A 484 -2.084 6.588 -5.846 1.00 1.69 H new ATOM 0 HD11 LEU A 484 -1.481 5.881 -8.137 1.00 2.28 H new ATOM 0 HD12 LEU A 484 -1.394 4.527 -6.985 1.00 2.28 H new ATOM 0 HD13 LEU A 484 -2.778 4.664 -8.095 1.00 2.28 H new ATOM 0 HD21 LEU A 484 -3.086 7.716 -7.792 1.00 2.20 H new ATOM 0 HD22 LEU A 484 -4.448 6.571 -7.749 1.00 2.20 H new ATOM 0 HD23 LEU A 484 -4.190 7.697 -6.396 1.00 2.20 H new ATOM 411 N LEU A 485 -4.716 4.273 -2.678 1.00 1.02 N ATOM 412 CA LEU A 485 -5.327 3.179 -1.930 1.00 1.47 C ATOM 413 C LEU A 485 -6.494 3.668 -1.093 1.00 1.75 C ATOM 414 O LEU A 485 -7.490 2.966 -0.949 1.00 1.92 O ATOM 415 CB LEU A 485 -4.281 2.486 -1.059 1.00 1.90 C ATOM 416 CG LEU A 485 -4.783 1.317 -0.212 1.00 2.48 C ATOM 417 CD1 LEU A 485 -3.781 0.178 -0.255 1.00 3.19 C ATOM 418 CD2 LEU A 485 -5.015 1.754 1.228 1.00 3.10 C ATOM 0 H LEU A 485 -3.802 4.558 -2.327 1.00 1.02 H new ATOM 0 HA LEU A 485 -5.719 2.455 -2.644 1.00 1.47 H new ATOM 0 HB2 LEU A 485 -3.481 2.124 -1.705 1.00 1.90 H new ATOM 0 HB3 LEU A 485 -3.841 3.229 -0.393 1.00 1.90 H new ATOM 0 HG LEU A 485 -5.732 0.975 -0.624 1.00 2.48 H new ATOM 0 HD11 LEU A 485 -4.146 -0.651 0.351 1.00 3.19 H new ATOM 0 HD12 LEU A 485 -3.652 -0.155 -1.285 1.00 3.19 H new ATOM 0 HD13 LEU A 485 -2.824 0.521 0.138 1.00 3.19 H new ATOM 0 HD21 LEU A 485 -5.372 0.906 1.813 1.00 3.10 H new ATOM 0 HD22 LEU A 485 -4.080 2.119 1.652 1.00 3.10 H new ATOM 0 HD23 LEU A 485 -5.759 2.550 1.251 1.00 3.10 H new ATOM 430 N ASP A 486 -6.380 4.871 -0.549 1.00 1.95 N ATOM 431 CA ASP A 486 -7.518 5.498 0.125 1.00 2.47 C ATOM 432 C ASP A 486 -8.687 5.671 -0.842 1.00 2.33 C ATOM 433 O ASP A 486 -9.836 5.834 -0.431 1.00 2.75 O ATOM 434 CB ASP A 486 -7.123 6.843 0.733 1.00 2.90 C ATOM 435 CG ASP A 486 -6.840 6.728 2.215 1.00 3.47 C ATOM 436 OD1 ASP A 486 -5.769 6.207 2.579 1.00 3.72 O ATOM 437 OD2 ASP A 486 -7.710 7.130 3.021 1.00 3.86 O ATOM 0 H ASP A 486 -5.526 5.429 -0.558 1.00 1.95 H new ATOM 0 HA ASP A 486 -7.833 4.840 0.935 1.00 2.47 H new ATOM 0 HB2 ASP A 486 -6.240 7.227 0.223 1.00 2.90 H new ATOM 0 HB3 ASP A 486 -7.924 7.565 0.571 1.00 2.90 H new ATOM 442 N ASP A 487 -8.383 5.631 -2.133 1.00 1.85 N ATOM 443 CA ASP A 487 -9.405 5.669 -3.168 1.00 1.83 C ATOM 444 C ASP A 487 -9.747 4.247 -3.629 1.00 1.35 C ATOM 445 O ASP A 487 -10.799 4.012 -4.225 1.00 1.40 O ATOM 446 CB ASP A 487 -8.928 6.525 -4.347 1.00 2.05 C ATOM 447 CG ASP A 487 -9.952 6.631 -5.463 1.00 2.41 C ATOM 448 OD1 ASP A 487 -10.929 7.399 -5.313 1.00 2.77 O ATOM 449 OD2 ASP A 487 -9.765 5.975 -6.511 1.00 2.59 O ATOM 0 H ASP A 487 -7.429 5.572 -2.489 1.00 1.85 H new ATOM 0 HA ASP A 487 -10.309 6.121 -2.758 1.00 1.83 H new ATOM 0 HB2 ASP A 487 -8.688 7.525 -3.987 1.00 2.05 H new ATOM 0 HB3 ASP A 487 -8.007 6.100 -4.747 1.00 2.05 H new ATOM 454 N ILE A 488 -8.859 3.297 -3.333 1.00 1.14 N ATOM 455 CA ILE A 488 -9.101 1.895 -3.658 1.00 1.13 C ATOM 456 C ILE A 488 -10.162 1.329 -2.723 1.00 1.43 C ATOM 457 O ILE A 488 -9.941 1.198 -1.519 1.00 2.27 O ATOM 458 CB ILE A 488 -7.820 1.030 -3.566 1.00 1.34 C ATOM 459 CG1 ILE A 488 -6.763 1.527 -4.555 1.00 1.21 C ATOM 460 CG2 ILE A 488 -8.151 -0.436 -3.832 1.00 1.77 C ATOM 461 CD1 ILE A 488 -5.469 0.746 -4.508 1.00 1.67 C ATOM 0 H ILE A 488 -7.968 3.475 -2.870 1.00 1.14 H new ATOM 0 HA ILE A 488 -9.443 1.860 -4.692 1.00 1.13 H new ATOM 0 HB ILE A 488 -7.415 1.118 -2.558 1.00 1.34 H new ATOM 0 HG12 ILE A 488 -7.171 1.476 -5.565 1.00 1.21 H new ATOM 0 HG13 ILE A 488 -6.551 2.576 -4.349 1.00 1.21 H new ATOM 0 HG21 ILE A 488 -7.241 -1.033 -3.764 1.00 1.77 H new ATOM 0 HG22 ILE A 488 -8.871 -0.787 -3.092 1.00 1.77 H new ATOM 0 HG23 ILE A 488 -8.578 -0.537 -4.830 1.00 1.77 H new ATOM 0 HD11 ILE A 488 -4.770 1.156 -5.236 1.00 1.67 H new ATOM 0 HD12 ILE A 488 -5.037 0.817 -3.510 1.00 1.67 H new ATOM 0 HD13 ILE A 488 -5.666 -0.300 -4.744 1.00 1.67 H new ATOM 473 N LYS A 489 -11.316 1.013 -3.280 1.00 1.42 N ATOM 474 CA LYS A 489 -12.442 0.565 -2.485 1.00 1.75 C ATOM 475 C LYS A 489 -12.697 -0.918 -2.723 1.00 1.29 C ATOM 476 O LYS A 489 -13.318 -1.302 -3.713 1.00 1.88 O ATOM 477 CB LYS A 489 -13.671 1.400 -2.842 1.00 2.46 C ATOM 478 CG LYS A 489 -14.766 1.380 -1.792 1.00 3.04 C ATOM 479 CD LYS A 489 -15.741 2.524 -2.020 1.00 3.88 C ATOM 480 CE LYS A 489 -16.772 2.616 -0.910 1.00 4.70 C ATOM 481 NZ LYS A 489 -17.550 3.881 -0.989 1.00 5.28 N ATOM 0 H LYS A 489 -11.498 1.059 -4.283 1.00 1.42 H new ATOM 0 HA LYS A 489 -12.222 0.698 -1.426 1.00 1.75 H new ATOM 0 HB2 LYS A 489 -13.360 2.432 -3.006 1.00 2.46 H new ATOM 0 HB3 LYS A 489 -14.081 1.037 -3.785 1.00 2.46 H new ATOM 0 HG2 LYS A 489 -15.297 0.429 -1.829 1.00 3.04 H new ATOM 0 HG3 LYS A 489 -14.327 1.461 -0.798 1.00 3.04 H new ATOM 0 HD2 LYS A 489 -15.191 3.463 -2.084 1.00 3.88 H new ATOM 0 HD3 LYS A 489 -16.247 2.385 -2.975 1.00 3.88 H new ATOM 0 HE2 LYS A 489 -17.451 1.766 -0.972 1.00 4.70 H new ATOM 0 HE3 LYS A 489 -16.273 2.555 0.057 1.00 4.70 H new ATOM 0 HZ1 LYS A 489 -18.245 3.910 -0.216 1.00 5.28 H new ATOM 0 HZ2 LYS A 489 -16.904 4.692 -0.905 1.00 5.28 H new ATOM 0 HZ3 LYS A 489 -18.046 3.927 -1.902 1.00 5.28 H new ATOM 495 N GLY A 490 -12.199 -1.743 -1.818 1.00 0.91 N ATOM 496 CA GLY A 490 -12.327 -3.179 -1.962 1.00 0.96 C ATOM 497 C GLY A 490 -11.361 -3.917 -1.059 1.00 0.67 C ATOM 498 O GLY A 490 -10.149 -3.758 -1.186 1.00 0.69 O ATOM 0 H GLY A 490 -11.704 -1.442 -0.979 1.00 0.91 H new ATOM 0 HA2 GLY A 490 -13.348 -3.479 -1.727 1.00 0.96 H new ATOM 0 HA3 GLY A 490 -12.143 -3.459 -2.999 1.00 0.96 H new ATOM 502 N ALA A 491 -11.898 -4.731 -0.157 1.00 0.70 N ATOM 503 CA ALA A 491 -11.086 -5.432 0.834 1.00 0.84 C ATOM 504 C ALA A 491 -10.061 -6.357 0.181 1.00 0.71 C ATOM 505 O ALA A 491 -8.915 -6.445 0.629 1.00 0.69 O ATOM 506 CB ALA A 491 -11.979 -6.220 1.780 1.00 1.22 C ATOM 0 H ALA A 491 -12.898 -4.923 -0.091 1.00 0.70 H new ATOM 0 HA ALA A 491 -10.535 -4.680 1.399 1.00 0.84 H new ATOM 0 HB1 ALA A 491 -11.363 -6.739 2.515 1.00 1.22 H new ATOM 0 HB2 ALA A 491 -12.658 -5.538 2.292 1.00 1.22 H new ATOM 0 HB3 ALA A 491 -12.557 -6.949 1.212 1.00 1.22 H new ATOM 512 N ASN A 492 -10.472 -7.039 -0.883 1.00 0.73 N ATOM 513 CA ASN A 492 -9.586 -7.970 -1.585 1.00 0.78 C ATOM 514 C ASN A 492 -8.463 -7.204 -2.262 1.00 0.65 C ATOM 515 O ASN A 492 -7.318 -7.651 -2.303 1.00 0.67 O ATOM 516 CB ASN A 492 -10.350 -8.767 -2.649 1.00 1.00 C ATOM 517 CG ASN A 492 -11.495 -9.584 -2.087 1.00 1.61 C ATOM 518 OD1 ASN A 492 -11.446 -10.060 -0.953 1.00 2.38 O ATOM 519 ND2 ASN A 492 -12.539 -9.755 -2.883 1.00 2.19 N ATOM 0 H ASN A 492 -11.409 -6.967 -1.280 1.00 0.73 H new ATOM 0 HA ASN A 492 -9.180 -8.663 -0.848 1.00 0.78 H new ATOM 0 HB2 ASN A 492 -10.740 -8.077 -3.398 1.00 1.00 H new ATOM 0 HB3 ASN A 492 -9.655 -9.433 -3.160 1.00 1.00 H new ATOM 0 HD21 ASN A 492 -13.341 -10.298 -2.563 1.00 2.19 H new ATOM 0 HD22 ASN A 492 -12.541 -9.344 -3.817 1.00 2.19 H new ATOM 526 N ASP A 493 -8.811 -6.038 -2.785 1.00 0.63 N ATOM 527 CA ASP A 493 -7.875 -5.205 -3.524 1.00 0.69 C ATOM 528 C ASP A 493 -6.802 -4.657 -2.598 1.00 0.62 C ATOM 529 O ASP A 493 -5.614 -4.730 -2.904 1.00 0.66 O ATOM 530 CB ASP A 493 -8.614 -4.053 -4.210 1.00 0.86 C ATOM 531 CG ASP A 493 -9.670 -4.538 -5.181 1.00 1.33 C ATOM 532 OD1 ASP A 493 -10.778 -4.896 -4.729 1.00 1.97 O ATOM 533 OD2 ASP A 493 -9.399 -4.558 -6.404 1.00 1.46 O ATOM 0 H ASP A 493 -9.748 -5.643 -2.709 1.00 0.63 H new ATOM 0 HA ASP A 493 -7.397 -5.820 -4.286 1.00 0.69 H new ATOM 0 HB2 ASP A 493 -9.083 -3.424 -3.453 1.00 0.86 H new ATOM 0 HB3 ASP A 493 -7.895 -3.430 -4.742 1.00 0.86 H new ATOM 538 N LEU A 494 -7.228 -4.126 -1.459 1.00 0.61 N ATOM 539 CA LEU A 494 -6.306 -3.569 -0.473 1.00 0.69 C ATOM 540 C LEU A 494 -5.299 -4.623 -0.019 1.00 0.57 C ATOM 541 O LEU A 494 -4.083 -4.401 -0.062 1.00 0.56 O ATOM 542 CB LEU A 494 -7.084 -3.031 0.732 1.00 0.91 C ATOM 543 CG LEU A 494 -8.113 -1.945 0.408 1.00 1.15 C ATOM 544 CD1 LEU A 494 -8.802 -1.469 1.672 1.00 1.74 C ATOM 545 CD2 LEU A 494 -7.455 -0.777 -0.306 1.00 1.77 C ATOM 0 H LEU A 494 -8.211 -4.069 -1.193 1.00 0.61 H new ATOM 0 HA LEU A 494 -5.760 -2.749 -0.938 1.00 0.69 H new ATOM 0 HB2 LEU A 494 -7.597 -3.863 1.215 1.00 0.91 H new ATOM 0 HB3 LEU A 494 -6.373 -2.632 1.455 1.00 0.91 H new ATOM 0 HG LEU A 494 -8.863 -2.375 -0.255 1.00 1.15 H new ATOM 0 HD11 LEU A 494 -9.530 -0.697 1.421 1.00 1.74 H new ATOM 0 HD12 LEU A 494 -9.311 -2.308 2.147 1.00 1.74 H new ATOM 0 HD13 LEU A 494 -8.061 -1.059 2.358 1.00 1.74 H new ATOM 0 HD21 LEU A 494 -8.204 -0.017 -0.527 1.00 1.77 H new ATOM 0 HD22 LEU A 494 -6.681 -0.350 0.332 1.00 1.77 H new ATOM 0 HD23 LEU A 494 -7.006 -1.125 -1.236 1.00 1.77 H new ATOM 557 N ALA A 495 -5.810 -5.779 0.396 1.00 0.56 N ATOM 558 CA ALA A 495 -4.958 -6.882 0.826 1.00 0.59 C ATOM 559 C ALA A 495 -3.995 -7.281 -0.286 1.00 0.55 C ATOM 560 O ALA A 495 -2.824 -7.574 -0.038 1.00 0.58 O ATOM 561 CB ALA A 495 -5.802 -8.073 1.254 1.00 0.68 C ATOM 0 H ALA A 495 -6.810 -5.975 0.443 1.00 0.56 H new ATOM 0 HA ALA A 495 -4.373 -6.549 1.683 1.00 0.59 H new ATOM 0 HB1 ALA A 495 -5.149 -8.886 1.571 1.00 0.68 H new ATOM 0 HB2 ALA A 495 -6.448 -7.782 2.082 1.00 0.68 H new ATOM 0 HB3 ALA A 495 -6.414 -8.405 0.415 1.00 0.68 H new ATOM 567 N LYS A 496 -4.498 -7.256 -1.514 1.00 0.59 N ATOM 568 CA LYS A 496 -3.710 -7.607 -2.687 1.00 0.68 C ATOM 569 C LYS A 496 -2.560 -6.619 -2.880 1.00 0.63 C ATOM 570 O LYS A 496 -1.434 -7.027 -3.130 1.00 0.65 O ATOM 571 CB LYS A 496 -4.617 -7.654 -3.926 1.00 0.85 C ATOM 572 CG LYS A 496 -3.971 -8.251 -5.172 1.00 1.29 C ATOM 573 CD LYS A 496 -3.177 -7.221 -5.965 1.00 1.77 C ATOM 574 CE LYS A 496 -4.043 -6.046 -6.396 1.00 2.53 C ATOM 575 NZ LYS A 496 -5.230 -6.480 -7.183 1.00 2.98 N ATOM 0 H LYS A 496 -5.461 -6.993 -1.724 1.00 0.59 H new ATOM 0 HA LYS A 496 -3.273 -8.595 -2.540 1.00 0.68 H new ATOM 0 HB2 LYS A 496 -5.509 -8.233 -3.684 1.00 0.85 H new ATOM 0 HB3 LYS A 496 -4.947 -6.641 -4.155 1.00 0.85 H new ATOM 0 HG2 LYS A 496 -3.311 -9.068 -4.880 1.00 1.29 H new ATOM 0 HG3 LYS A 496 -4.745 -8.679 -5.810 1.00 1.29 H new ATOM 0 HD2 LYS A 496 -2.347 -6.857 -5.359 1.00 1.77 H new ATOM 0 HD3 LYS A 496 -2.745 -7.696 -6.846 1.00 1.77 H new ATOM 0 HE2 LYS A 496 -4.375 -5.499 -5.514 1.00 2.53 H new ATOM 0 HE3 LYS A 496 -3.446 -5.357 -6.993 1.00 2.53 H new ATOM 0 HZ1 LYS A 496 -5.715 -5.645 -7.569 1.00 2.98 H new ATOM 0 HZ2 LYS A 496 -4.923 -7.094 -7.964 1.00 2.98 H new ATOM 0 HZ3 LYS A 496 -5.883 -7.005 -6.566 1.00 2.98 H new ATOM 589 N PHE A 497 -2.843 -5.323 -2.749 1.00 0.64 N ATOM 590 CA PHE A 497 -1.802 -4.299 -2.873 1.00 0.70 C ATOM 591 C PHE A 497 -0.782 -4.412 -1.739 1.00 0.62 C ATOM 592 O PHE A 497 0.396 -4.080 -1.902 1.00 0.67 O ATOM 593 CB PHE A 497 -2.419 -2.893 -2.910 1.00 0.84 C ATOM 594 CG PHE A 497 -2.949 -2.505 -4.263 1.00 0.98 C ATOM 595 CD1 PHE A 497 -2.125 -1.879 -5.183 1.00 1.34 C ATOM 596 CD2 PHE A 497 -4.264 -2.762 -4.615 1.00 1.27 C ATOM 597 CE1 PHE A 497 -2.602 -1.520 -6.429 1.00 1.67 C ATOM 598 CE2 PHE A 497 -4.747 -2.405 -5.858 1.00 1.72 C ATOM 599 CZ PHE A 497 -3.915 -1.783 -6.767 1.00 1.82 C ATOM 0 H PHE A 497 -3.776 -4.958 -2.559 1.00 0.64 H new ATOM 0 HA PHE A 497 -1.279 -4.467 -3.815 1.00 0.70 H new ATOM 0 HB2 PHE A 497 -3.229 -2.841 -2.183 1.00 0.84 H new ATOM 0 HB3 PHE A 497 -1.667 -2.167 -2.601 1.00 0.84 H new ATOM 0 HD1 PHE A 497 -1.098 -1.669 -4.924 1.00 1.34 H new ATOM 0 HD2 PHE A 497 -4.920 -3.248 -3.908 1.00 1.27 H new ATOM 0 HE1 PHE A 497 -1.948 -1.034 -7.138 1.00 1.67 H new ATOM 0 HE2 PHE A 497 -5.774 -2.612 -6.119 1.00 1.72 H new ATOM 0 HZ PHE A 497 -4.290 -1.503 -7.740 1.00 1.82 H new ATOM 609 N HIS A 498 -1.231 -4.916 -0.598 1.00 0.57 N ATOM 610 CA HIS A 498 -0.343 -5.143 0.533 1.00 0.62 C ATOM 611 C HIS A 498 0.620 -6.267 0.200 1.00 0.54 C ATOM 612 O HIS A 498 1.839 -6.106 0.283 1.00 0.56 O ATOM 613 CB HIS A 498 -1.137 -5.493 1.797 1.00 0.75 C ATOM 614 CG HIS A 498 -0.277 -5.918 2.955 1.00 1.03 C ATOM 615 ND1 HIS A 498 -0.332 -7.175 3.521 1.00 1.62 N ATOM 616 CD2 HIS A 498 0.677 -5.244 3.641 1.00 1.49 C ATOM 617 CE1 HIS A 498 0.546 -7.252 4.503 1.00 1.85 C ATOM 618 NE2 HIS A 498 1.174 -6.096 4.597 1.00 1.69 N ATOM 0 H HIS A 498 -2.203 -5.175 -0.431 1.00 0.57 H new ATOM 0 HA HIS A 498 0.213 -4.226 0.727 1.00 0.62 H new ATOM 0 HB2 HIS A 498 -1.729 -4.627 2.094 1.00 0.75 H new ATOM 0 HB3 HIS A 498 -1.839 -6.294 1.564 1.00 0.75 H new ATOM 0 HD1 HIS A 498 -0.954 -7.927 3.226 1.00 1.62 H new ATOM 0 HD2 HIS A 498 0.989 -4.225 3.468 1.00 1.49 H new ATOM 0 HE1 HIS A 498 0.721 -8.117 5.126 1.00 1.85 H new ATOM 627 N GLN A 499 0.058 -7.400 -0.195 1.00 0.54 N ATOM 628 CA GLN A 499 0.858 -8.552 -0.566 1.00 0.60 C ATOM 629 C GLN A 499 1.649 -8.240 -1.827 1.00 0.53 C ATOM 630 O GLN A 499 2.655 -8.881 -2.113 1.00 0.54 O ATOM 631 CB GLN A 499 -0.031 -9.779 -0.781 1.00 0.77 C ATOM 632 CG GLN A 499 -0.975 -10.047 0.382 1.00 1.43 C ATOM 633 CD GLN A 499 -0.254 -10.312 1.691 1.00 2.00 C ATOM 634 OE1 GLN A 499 -0.725 -9.921 2.760 1.00 2.63 O ATOM 635 NE2 GLN A 499 0.874 -11.004 1.623 1.00 2.58 N ATOM 0 H GLN A 499 -0.949 -7.544 -0.266 1.00 0.54 H new ATOM 0 HA GLN A 499 1.552 -8.776 0.244 1.00 0.60 H new ATOM 0 HB2 GLN A 499 -0.616 -9.641 -1.691 1.00 0.77 H new ATOM 0 HB3 GLN A 499 0.600 -10.654 -0.937 1.00 0.77 H new ATOM 0 HG2 GLN A 499 -1.638 -9.191 0.507 1.00 1.43 H new ATOM 0 HG3 GLN A 499 -1.603 -10.905 0.141 1.00 1.43 H new ATOM 0 HE21 GLN A 499 1.231 -11.310 0.718 1.00 2.58 H new ATOM 0 HE22 GLN A 499 1.385 -11.231 2.476 1.00 2.58 H new ATOM 644 N MET A 500 1.189 -7.232 -2.562 1.00 0.54 N ATOM 645 CA MET A 500 1.869 -6.788 -3.762 1.00 0.63 C ATOM 646 C MET A 500 3.254 -6.263 -3.399 1.00 0.57 C ATOM 647 O MET A 500 4.257 -6.696 -3.966 1.00 0.58 O ATOM 648 CB MET A 500 1.052 -5.712 -4.485 1.00 0.80 C ATOM 649 CG MET A 500 1.356 -5.591 -5.974 1.00 1.26 C ATOM 650 SD MET A 500 2.977 -4.883 -6.331 1.00 1.91 S ATOM 651 CE MET A 500 2.773 -3.228 -5.680 1.00 2.52 C ATOM 0 H MET A 500 0.342 -6.708 -2.341 1.00 0.54 H new ATOM 0 HA MET A 500 1.977 -7.634 -4.441 1.00 0.63 H new ATOM 0 HB2 MET A 500 -0.008 -5.931 -4.359 1.00 0.80 H new ATOM 0 HB3 MET A 500 1.238 -4.749 -4.008 1.00 0.80 H new ATOM 0 HG2 MET A 500 1.293 -6.579 -6.430 1.00 1.26 H new ATOM 0 HG3 MET A 500 0.589 -4.974 -6.443 1.00 1.26 H new ATOM 0 HE1 MET A 500 3.637 -2.621 -5.951 1.00 2.52 H new ATOM 0 HE2 MET A 500 1.871 -2.781 -6.098 1.00 2.52 H new ATOM 0 HE3 MET A 500 2.687 -3.272 -4.594 1.00 2.52 H new ATOM 661 N LEU A 501 3.315 -5.347 -2.429 1.00 0.59 N ATOM 662 CA LEU A 501 4.608 -4.847 -1.963 1.00 0.65 C ATOM 663 C LEU A 501 5.359 -5.937 -1.208 1.00 0.56 C ATOM 664 O LEU A 501 6.588 -5.970 -1.213 1.00 0.62 O ATOM 665 CB LEU A 501 4.468 -3.614 -1.070 1.00 0.85 C ATOM 666 CG LEU A 501 3.772 -2.413 -1.712 1.00 1.30 C ATOM 667 CD1 LEU A 501 3.598 -1.298 -0.693 1.00 2.09 C ATOM 668 CD2 LEU A 501 4.564 -1.915 -2.913 1.00 1.91 C ATOM 0 H LEU A 501 2.503 -4.945 -1.961 1.00 0.59 H new ATOM 0 HA LEU A 501 5.171 -4.555 -2.850 1.00 0.65 H new ATOM 0 HB2 LEU A 501 3.915 -3.896 -0.174 1.00 0.85 H new ATOM 0 HB3 LEU A 501 5.462 -3.306 -0.747 1.00 0.85 H new ATOM 0 HG LEU A 501 2.787 -2.728 -2.056 1.00 1.30 H new ATOM 0 HD11 LEU A 501 3.101 -0.449 -1.163 1.00 2.09 H new ATOM 0 HD12 LEU A 501 2.993 -1.657 0.139 1.00 2.09 H new ATOM 0 HD13 LEU A 501 4.575 -0.987 -0.323 1.00 2.09 H new ATOM 0 HD21 LEU A 501 4.053 -1.060 -3.357 1.00 1.91 H new ATOM 0 HD22 LEU A 501 5.562 -1.615 -2.592 1.00 1.91 H new ATOM 0 HD23 LEU A 501 4.645 -2.713 -3.652 1.00 1.91 H new ATOM 680 N VAL A 502 4.623 -6.832 -0.560 1.00 0.53 N ATOM 681 CA VAL A 502 5.237 -7.988 0.084 1.00 0.64 C ATOM 682 C VAL A 502 5.979 -8.830 -0.954 1.00 0.61 C ATOM 683 O VAL A 502 7.019 -9.414 -0.664 1.00 0.73 O ATOM 684 CB VAL A 502 4.193 -8.858 0.826 1.00 0.86 C ATOM 685 CG1 VAL A 502 4.822 -10.135 1.365 1.00 1.11 C ATOM 686 CG2 VAL A 502 3.558 -8.071 1.962 1.00 1.02 C ATOM 0 H VAL A 502 3.609 -6.781 -0.466 1.00 0.53 H new ATOM 0 HA VAL A 502 5.943 -7.617 0.827 1.00 0.64 H new ATOM 0 HB VAL A 502 3.420 -9.135 0.109 1.00 0.86 H new ATOM 0 HG11 VAL A 502 4.064 -10.724 1.881 1.00 1.11 H new ATOM 0 HG12 VAL A 502 5.233 -10.715 0.539 1.00 1.11 H new ATOM 0 HG13 VAL A 502 5.620 -9.881 2.062 1.00 1.11 H new ATOM 0 HG21 VAL A 502 2.826 -8.697 2.474 1.00 1.02 H new ATOM 0 HG22 VAL A 502 4.330 -7.764 2.668 1.00 1.02 H new ATOM 0 HG23 VAL A 502 3.062 -7.188 1.560 1.00 1.02 H new ATOM 696 N LYS A 503 5.452 -8.863 -2.173 1.00 0.58 N ATOM 697 CA LYS A 503 6.095 -9.579 -3.265 1.00 0.71 C ATOM 698 C LYS A 503 7.169 -8.725 -3.931 1.00 0.69 C ATOM 699 O LYS A 503 8.146 -9.254 -4.455 1.00 0.84 O ATOM 700 CB LYS A 503 5.063 -10.016 -4.310 1.00 0.88 C ATOM 701 CG LYS A 503 4.051 -11.026 -3.792 1.00 1.35 C ATOM 702 CD LYS A 503 3.081 -11.456 -4.882 1.00 1.44 C ATOM 703 CE LYS A 503 3.801 -12.155 -6.025 1.00 2.04 C ATOM 704 NZ LYS A 503 2.857 -12.639 -7.066 1.00 2.54 N ATOM 0 H LYS A 503 4.579 -8.401 -2.429 1.00 0.58 H new ATOM 0 HA LYS A 503 6.569 -10.464 -2.840 1.00 0.71 H new ATOM 0 HB2 LYS A 503 4.531 -9.136 -4.671 1.00 0.88 H new ATOM 0 HB3 LYS A 503 5.585 -10.446 -5.165 1.00 0.88 H new ATOM 0 HG2 LYS A 503 4.574 -11.900 -3.404 1.00 1.35 H new ATOM 0 HG3 LYS A 503 3.496 -10.592 -2.960 1.00 1.35 H new ATOM 0 HD2 LYS A 503 2.331 -12.125 -4.460 1.00 1.44 H new ATOM 0 HD3 LYS A 503 2.551 -10.583 -5.264 1.00 1.44 H new ATOM 0 HE2 LYS A 503 4.517 -11.468 -6.476 1.00 2.04 H new ATOM 0 HE3 LYS A 503 4.371 -12.997 -5.633 1.00 2.04 H new ATOM 0 HZ1 LYS A 503 3.389 -13.109 -7.826 1.00 2.54 H new ATOM 0 HZ2 LYS A 503 2.189 -13.314 -6.642 1.00 2.54 H new ATOM 0 HZ3 LYS A 503 2.331 -11.833 -7.459 1.00 2.54 H new ATOM 718 N ILE A 504 6.990 -7.406 -3.920 1.00 0.62 N ATOM 719 CA ILE A 504 7.952 -6.515 -4.561 1.00 0.73 C ATOM 720 C ILE A 504 9.238 -6.421 -3.732 1.00 0.73 C ATOM 721 O ILE A 504 10.327 -6.231 -4.274 1.00 0.85 O ATOM 722 CB ILE A 504 7.369 -5.097 -4.824 1.00 0.87 C ATOM 723 CG1 ILE A 504 8.073 -4.446 -6.017 1.00 1.30 C ATOM 724 CG2 ILE A 504 7.493 -4.197 -3.605 1.00 1.34 C ATOM 725 CD1 ILE A 504 7.816 -5.153 -7.331 1.00 1.75 C ATOM 0 H ILE A 504 6.199 -6.936 -3.480 1.00 0.62 H new ATOM 0 HA ILE A 504 8.186 -6.949 -5.533 1.00 0.73 H new ATOM 0 HB ILE A 504 6.309 -5.219 -5.046 1.00 0.87 H new ATOM 0 HG12 ILE A 504 7.745 -3.410 -6.101 1.00 1.30 H new ATOM 0 HG13 ILE A 504 9.146 -4.426 -5.828 1.00 1.30 H new ATOM 0 HG21 ILE A 504 7.074 -3.217 -3.832 1.00 1.34 H new ATOM 0 HG22 ILE A 504 6.950 -4.639 -2.770 1.00 1.34 H new ATOM 0 HG23 ILE A 504 8.544 -4.089 -3.338 1.00 1.34 H new ATOM 0 HD11 ILE A 504 8.346 -4.637 -8.132 1.00 1.75 H new ATOM 0 HD12 ILE A 504 8.170 -6.182 -7.266 1.00 1.75 H new ATOM 0 HD13 ILE A 504 6.747 -5.150 -7.543 1.00 1.75 H new ATOM 737 N ILE A 505 9.100 -6.583 -2.421 1.00 0.71 N ATOM 738 CA ILE A 505 10.237 -6.551 -1.511 1.00 0.85 C ATOM 739 C ILE A 505 10.671 -7.970 -1.161 1.00 0.97 C ATOM 740 O ILE A 505 11.863 -8.280 -1.160 1.00 1.20 O ATOM 741 CB ILE A 505 9.884 -5.803 -0.203 1.00 1.10 C ATOM 742 CG1 ILE A 505 9.344 -4.402 -0.508 1.00 1.49 C ATOM 743 CG2 ILE A 505 11.103 -5.713 0.706 1.00 1.83 C ATOM 744 CD1 ILE A 505 8.793 -3.686 0.707 1.00 2.19 C ATOM 745 OXT ILE A 505 9.773 -8.790 -0.861 1.00 1.58 O ATOM 0 H ILE A 505 8.203 -6.739 -1.962 1.00 0.71 H new ATOM 0 HA ILE A 505 11.048 -6.025 -2.015 1.00 0.85 H new ATOM 0 HB ILE A 505 9.106 -6.367 0.312 1.00 1.10 H new ATOM 0 HG12 ILE A 505 10.143 -3.801 -0.942 1.00 1.49 H new ATOM 0 HG13 ILE A 505 8.559 -4.480 -1.260 1.00 1.49 H new ATOM 0 HG21 ILE A 505 10.836 -5.184 1.621 1.00 1.83 H new ATOM 0 HG22 ILE A 505 11.447 -6.717 0.954 1.00 1.83 H new ATOM 0 HG23 ILE A 505 11.900 -5.173 0.194 1.00 1.83 H new ATOM 0 HD11 ILE A 505 8.429 -2.701 0.415 1.00 2.19 H new ATOM 0 HD12 ILE A 505 7.972 -4.266 1.130 1.00 2.19 H new ATOM 0 HD13 ILE A 505 9.581 -3.575 1.452 1.00 2.19 H new