USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 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 Single : A 462 SER OG : rot 180:sc= 0 USER MOD Single : A 466 SER OG : rot 180:sc= 0 USER MOD Single : A 469 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00764) USER MOD Single : A 470 SER OG : rot 85:sc= 0.0751 USER MOD Single : A 471 SER OG : rot 48:sc= 1.23 USER MOD Single : A 478 LYS NZ :NH3+ 172:sc= 0.554 (180deg=0.517) USER MOD Single : A 480 TYR OH : rot 180:sc= 0 USER MOD Single : A 482 MET CE :methyl 180:sc= -0.109 (180deg=-0.109) USER MOD Single : A 483 THR OG1 : rot 79:sc= 0.267 USER MOD Single : A 489 LYS NZ :NH3+ -140:sc= -2.22! (180deg=-4.61!) USER MOD Single : A 492 ASN : amide:sc= -2.39! K(o=-2.4!,f=-0.019) USER MOD Single : A 496 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0556) USER MOD Single : A 498 HIS : no HE2:sc= -2.99! C(o=-3!,f=-4.9!) USER MOD Single : A 499 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 500 MET CE :methyl 159:sc= -0.113 (180deg=-0.737) USER MOD Single : A 503 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 462 -6.155 -0.543 7.198 1.00 1.77 N ATOM 2 CA SER A 462 -5.149 -0.059 8.134 1.00 1.60 C ATOM 3 C SER A 462 -3.836 -0.810 7.929 1.00 1.25 C ATOM 4 O SER A 462 -2.755 -0.229 8.010 1.00 1.09 O ATOM 5 CB SER A 462 -5.636 -0.220 9.577 1.00 1.97 C ATOM 6 OG SER A 462 -4.684 0.276 10.504 1.00 2.70 O ATOM 0 HA SER A 462 -4.980 1.001 7.945 1.00 1.60 H new ATOM 0 HB2 SER A 462 -6.580 0.309 9.705 1.00 1.97 H new ATOM 0 HB3 SER A 462 -5.831 -1.273 9.781 1.00 1.97 H new ATOM 0 HG SER A 462 -5.024 0.161 11.416 1.00 2.70 H new ATOM 14 N VAL A 463 -3.947 -2.098 7.626 1.00 1.25 N ATOM 15 CA VAL A 463 -2.778 -2.946 7.433 1.00 1.07 C ATOM 16 C VAL A 463 -1.931 -2.455 6.262 1.00 0.89 C ATOM 17 O VAL A 463 -0.728 -2.253 6.404 1.00 0.76 O ATOM 18 CB VAL A 463 -3.177 -4.420 7.195 1.00 1.28 C ATOM 19 CG1 VAL A 463 -1.943 -5.304 7.060 1.00 1.28 C ATOM 20 CG2 VAL A 463 -4.068 -4.919 8.323 1.00 1.50 C ATOM 0 H VAL A 463 -4.839 -2.579 7.508 1.00 1.25 H new ATOM 0 HA VAL A 463 -2.191 -2.888 8.349 1.00 1.07 H new ATOM 0 HB VAL A 463 -3.736 -4.473 6.261 1.00 1.28 H new ATOM 0 HG11 VAL A 463 -2.251 -6.336 6.893 1.00 1.28 H new ATOM 0 HG12 VAL A 463 -1.342 -4.964 6.216 1.00 1.28 H new ATOM 0 HG13 VAL A 463 -1.352 -5.245 7.974 1.00 1.28 H new ATOM 0 HG21 VAL A 463 -4.340 -5.959 8.139 1.00 1.50 H new ATOM 0 HG22 VAL A 463 -3.532 -4.846 9.269 1.00 1.50 H new ATOM 0 HG23 VAL A 463 -4.971 -4.311 8.369 1.00 1.50 H new ATOM 30 N ILE A 464 -2.560 -2.245 5.111 1.00 1.02 N ATOM 31 CA ILE A 464 -1.827 -1.835 3.921 1.00 1.02 C ATOM 32 C ILE A 464 -1.347 -0.387 4.045 1.00 0.88 C ATOM 33 O ILE A 464 -0.240 -0.058 3.620 1.00 0.84 O ATOM 34 CB ILE A 464 -2.659 -2.020 2.624 1.00 1.35 C ATOM 35 CG1 ILE A 464 -1.809 -1.684 1.395 1.00 1.81 C ATOM 36 CG2 ILE A 464 -3.922 -1.169 2.647 1.00 1.96 C ATOM 37 CD1 ILE A 464 -2.511 -1.938 0.080 1.00 2.72 C ATOM 0 H ILE A 464 -3.566 -2.351 4.978 1.00 1.02 H new ATOM 0 HA ILE A 464 -0.958 -2.488 3.846 1.00 1.02 H new ATOM 0 HB ILE A 464 -2.964 -3.065 2.568 1.00 1.35 H new ATOM 0 HG12 ILE A 464 -1.516 -0.635 1.443 1.00 1.81 H new ATOM 0 HG13 ILE A 464 -0.892 -2.273 1.427 1.00 1.81 H new ATOM 0 HG21 ILE A 464 -4.481 -1.323 1.724 1.00 1.96 H new ATOM 0 HG22 ILE A 464 -4.540 -1.457 3.498 1.00 1.96 H new ATOM 0 HG23 ILE A 464 -3.650 -0.117 2.736 1.00 1.96 H new ATOM 0 HD11 ILE A 464 -1.847 -1.677 -0.744 1.00 2.72 H new ATOM 0 HD12 ILE A 464 -2.780 -2.992 0.009 1.00 2.72 H new ATOM 0 HD13 ILE A 464 -3.413 -1.329 0.026 1.00 2.72 H new ATOM 49 N ARG A 465 -2.170 0.461 4.654 1.00 0.94 N ATOM 50 CA ARG A 465 -1.823 1.866 4.835 1.00 0.95 C ATOM 51 C ARG A 465 -0.610 1.996 5.751 1.00 0.83 C ATOM 52 O ARG A 465 0.287 2.804 5.505 1.00 0.90 O ATOM 53 CB ARG A 465 -3.014 2.637 5.415 1.00 1.18 C ATOM 54 CG ARG A 465 -2.814 4.144 5.451 1.00 1.57 C ATOM 55 CD ARG A 465 -4.043 4.859 5.995 1.00 1.81 C ATOM 56 NE ARG A 465 -4.286 4.559 7.407 1.00 2.13 N ATOM 57 CZ ARG A 465 -5.501 4.525 7.967 1.00 2.61 C ATOM 58 NH1 ARG A 465 -6.585 4.736 7.230 1.00 2.88 N ATOM 59 NH2 ARG A 465 -5.629 4.275 9.264 1.00 3.37 N ATOM 0 H ARG A 465 -3.081 0.200 5.030 1.00 0.94 H new ATOM 0 HA ARG A 465 -1.573 2.292 3.863 1.00 0.95 H new ATOM 0 HB2 ARG A 465 -3.902 2.412 4.824 1.00 1.18 H new ATOM 0 HB3 ARG A 465 -3.206 2.282 6.427 1.00 1.18 H new ATOM 0 HG2 ARG A 465 -1.950 4.382 6.071 1.00 1.57 H new ATOM 0 HG3 ARG A 465 -2.596 4.507 4.447 1.00 1.57 H new ATOM 0 HD2 ARG A 465 -3.918 5.935 5.872 1.00 1.81 H new ATOM 0 HD3 ARG A 465 -4.916 4.570 5.410 1.00 1.81 H new ATOM 0 HE ARG A 465 -3.480 4.364 8.001 1.00 2.13 H new ATOM 0 HH11 ARG A 465 -6.494 4.925 6.232 1.00 2.88 H new ATOM 0 HH12 ARG A 465 -7.509 4.709 7.662 1.00 2.88 H new ATOM 0 HH21 ARG A 465 -4.801 4.108 9.835 1.00 3.37 H new ATOM 0 HH22 ARG A 465 -6.556 4.249 9.689 1.00 3.37 H new ATOM 73 N SER A 466 -0.588 1.185 6.797 1.00 0.80 N ATOM 74 CA SER A 466 0.524 1.168 7.733 1.00 0.87 C ATOM 75 C SER A 466 1.782 0.627 7.055 1.00 0.85 C ATOM 76 O SER A 466 2.858 1.232 7.140 1.00 1.03 O ATOM 77 CB SER A 466 0.168 0.304 8.948 1.00 0.96 C ATOM 78 OG SER A 466 1.166 0.384 9.955 1.00 1.63 O ATOM 0 H SER A 466 -1.334 0.526 7.020 1.00 0.80 H new ATOM 0 HA SER A 466 0.720 2.188 8.065 1.00 0.87 H new ATOM 0 HB2 SER A 466 -0.789 0.627 9.357 1.00 0.96 H new ATOM 0 HB3 SER A 466 0.048 -0.733 8.635 1.00 0.96 H new ATOM 0 HG SER A 466 0.908 -0.177 10.716 1.00 1.63 H new ATOM 84 N ILE A 467 1.637 -0.501 6.364 1.00 0.78 N ATOM 85 CA ILE A 467 2.770 -1.159 5.733 1.00 0.91 C ATOM 86 C ILE A 467 3.456 -0.251 4.721 1.00 0.96 C ATOM 87 O ILE A 467 4.669 -0.078 4.784 1.00 1.18 O ATOM 88 CB ILE A 467 2.366 -2.496 5.065 1.00 1.02 C ATOM 89 CG1 ILE A 467 1.989 -3.520 6.140 1.00 1.14 C ATOM 90 CG2 ILE A 467 3.489 -3.034 4.186 1.00 1.24 C ATOM 91 CD1 ILE A 467 3.098 -3.804 7.135 1.00 1.59 C ATOM 0 H ILE A 467 0.744 -0.976 6.229 1.00 0.78 H new ATOM 0 HA ILE A 467 3.480 -1.382 6.530 1.00 0.91 H new ATOM 0 HB ILE A 467 1.502 -2.315 4.425 1.00 1.02 H new ATOM 0 HG12 ILE A 467 1.113 -3.159 6.680 1.00 1.14 H new ATOM 0 HG13 ILE A 467 1.702 -4.453 5.655 1.00 1.14 H new ATOM 0 HG21 ILE A 467 3.176 -3.973 3.730 1.00 1.24 H new ATOM 0 HG22 ILE A 467 3.718 -2.310 3.404 1.00 1.24 H new ATOM 0 HG23 ILE A 467 4.377 -3.204 4.794 1.00 1.24 H new ATOM 0 HD11 ILE A 467 2.754 -4.538 7.863 1.00 1.59 H new ATOM 0 HD12 ILE A 467 3.968 -4.196 6.608 1.00 1.59 H new ATOM 0 HD13 ILE A 467 3.370 -2.882 7.649 1.00 1.59 H new ATOM 103 N ILE A 468 2.697 0.355 3.812 1.00 0.87 N ATOM 104 CA ILE A 468 3.315 1.184 2.783 1.00 0.99 C ATOM 105 C ILE A 468 4.035 2.377 3.409 1.00 1.08 C ATOM 106 O ILE A 468 5.172 2.668 3.051 1.00 1.27 O ATOM 107 CB ILE A 468 2.318 1.647 1.683 1.00 1.02 C ATOM 108 CG1 ILE A 468 1.216 2.562 2.235 1.00 0.80 C ATOM 109 CG2 ILE A 468 1.701 0.437 1.005 1.00 1.34 C ATOM 110 CD1 ILE A 468 0.139 2.890 1.225 1.00 1.65 C ATOM 0 H ILE A 468 1.680 0.291 3.766 1.00 0.87 H new ATOM 0 HA ILE A 468 4.048 0.554 2.279 1.00 0.99 H new ATOM 0 HB ILE A 468 2.884 2.231 0.957 1.00 1.02 H new ATOM 0 HG12 ILE A 468 0.757 2.083 3.100 1.00 0.80 H new ATOM 0 HG13 ILE A 468 1.668 3.490 2.586 1.00 0.80 H new ATOM 0 HG21 ILE A 468 1.003 0.767 0.235 1.00 1.34 H new ATOM 0 HG22 ILE A 468 2.487 -0.164 0.548 1.00 1.34 H new ATOM 0 HG23 ILE A 468 1.169 -0.162 1.744 1.00 1.34 H new ATOM 0 HD11 ILE A 468 -0.605 3.540 1.685 1.00 1.65 H new ATOM 0 HD12 ILE A 468 0.585 3.398 0.370 1.00 1.65 H new ATOM 0 HD13 ILE A 468 -0.340 1.969 0.892 1.00 1.65 H new ATOM 122 N LYS A 469 3.408 3.012 4.396 1.00 1.04 N ATOM 123 CA LYS A 469 4.021 4.139 5.097 1.00 1.27 C ATOM 124 C LYS A 469 5.278 3.702 5.851 1.00 1.47 C ATOM 125 O LYS A 469 6.177 4.508 6.096 1.00 1.68 O ATOM 126 CB LYS A 469 3.024 4.776 6.071 1.00 1.35 C ATOM 127 CG LYS A 469 1.932 5.589 5.392 1.00 1.75 C ATOM 128 CD LYS A 469 0.890 6.076 6.393 1.00 1.96 C ATOM 129 CE LYS A 469 1.509 6.913 7.504 1.00 2.66 C ATOM 130 NZ LYS A 469 2.087 8.186 7.002 1.00 2.97 N ATOM 0 H LYS A 469 2.476 2.766 4.729 1.00 1.04 H new ATOM 0 HA LYS A 469 4.307 4.878 4.349 1.00 1.27 H new ATOM 0 HB2 LYS A 469 2.561 3.990 6.667 1.00 1.35 H new ATOM 0 HB3 LYS A 469 3.567 5.421 6.762 1.00 1.35 H new ATOM 0 HG2 LYS A 469 2.377 6.445 4.884 1.00 1.75 H new ATOM 0 HG3 LYS A 469 1.447 4.981 4.628 1.00 1.75 H new ATOM 0 HD2 LYS A 469 0.136 6.666 5.872 1.00 1.96 H new ATOM 0 HD3 LYS A 469 0.378 5.218 6.829 1.00 1.96 H new ATOM 0 HE2 LYS A 469 0.750 7.133 8.255 1.00 2.66 H new ATOM 0 HE3 LYS A 469 2.288 6.334 7.999 1.00 2.66 H new ATOM 0 HZ1 LYS A 469 2.450 8.742 7.802 1.00 2.97 H new ATOM 0 HZ2 LYS A 469 2.865 7.978 6.344 1.00 2.97 H new ATOM 0 HZ3 LYS A 469 1.351 8.730 6.508 1.00 2.97 H new ATOM 144 N SER A 470 5.330 2.432 6.229 1.00 1.46 N ATOM 145 CA SER A 470 6.500 1.885 6.903 1.00 1.71 C ATOM 146 C SER A 470 7.470 1.214 5.925 1.00 1.82 C ATOM 147 O SER A 470 8.580 0.841 6.309 1.00 2.10 O ATOM 148 CB SER A 470 6.062 0.893 7.980 1.00 1.74 C ATOM 149 OG SER A 470 5.333 1.549 9.005 1.00 2.10 O ATOM 0 H SER A 470 4.576 1.761 6.081 1.00 1.46 H new ATOM 0 HA SER A 470 7.033 2.716 7.366 1.00 1.71 H new ATOM 0 HB2 SER A 470 5.446 0.113 7.533 1.00 1.74 H new ATOM 0 HB3 SER A 470 6.937 0.403 8.407 1.00 1.74 H new ATOM 0 HG SER A 470 4.392 1.624 8.741 1.00 2.10 H new ATOM 155 N SER A 471 7.064 1.059 4.668 1.00 1.68 N ATOM 156 CA SER A 471 7.925 0.433 3.672 1.00 1.90 C ATOM 157 C SER A 471 8.961 1.427 3.162 1.00 1.57 C ATOM 158 O SER A 471 8.663 2.306 2.355 1.00 1.83 O ATOM 159 CB SER A 471 7.094 -0.134 2.519 1.00 2.65 C ATOM 160 OG SER A 471 6.228 -1.156 2.984 1.00 3.40 O ATOM 0 H SER A 471 6.153 1.355 4.318 1.00 1.68 H new ATOM 0 HA SER A 471 8.453 -0.395 4.144 1.00 1.90 H new ATOM 0 HB2 SER A 471 6.510 0.663 2.058 1.00 2.65 H new ATOM 0 HB3 SER A 471 7.755 -0.532 1.749 1.00 2.65 H new ATOM 0 HG SER A 471 5.762 -0.848 3.789 1.00 3.40 H new ATOM 166 N ARG A 472 10.184 1.272 3.639 1.00 1.77 N ATOM 167 CA ARG A 472 11.243 2.224 3.375 1.00 1.99 C ATOM 168 C ARG A 472 12.026 1.847 2.121 1.00 1.90 C ATOM 169 O ARG A 472 13.131 1.307 2.205 1.00 2.38 O ATOM 170 CB ARG A 472 12.175 2.280 4.585 1.00 2.75 C ATOM 171 CG ARG A 472 13.082 3.493 4.610 1.00 3.26 C ATOM 172 CD ARG A 472 13.998 3.463 5.823 1.00 3.92 C ATOM 173 NE ARG A 472 14.759 4.699 5.975 1.00 4.22 N ATOM 174 CZ ARG A 472 15.932 4.773 6.595 1.00 4.90 C ATOM 175 NH1 ARG A 472 16.505 3.674 7.070 1.00 5.31 N ATOM 176 NH2 ARG A 472 16.531 5.949 6.737 1.00 5.50 N ATOM 0 H ARG A 472 10.468 0.483 4.219 1.00 1.77 H new ATOM 0 HA ARG A 472 10.800 3.205 3.203 1.00 1.99 H new ATOM 0 HB2 ARG A 472 11.574 2.270 5.494 1.00 2.75 H new ATOM 0 HB3 ARG A 472 12.789 1.380 4.599 1.00 2.75 H new ATOM 0 HG2 ARG A 472 13.680 3.523 3.699 1.00 3.26 H new ATOM 0 HG3 ARG A 472 12.480 4.402 4.627 1.00 3.26 H new ATOM 0 HD2 ARG A 472 13.403 3.293 6.720 1.00 3.92 H new ATOM 0 HD3 ARG A 472 14.687 2.623 5.734 1.00 3.92 H new ATOM 0 HE ARG A 472 14.368 5.555 5.583 1.00 4.22 H new ATOM 0 HH11 ARG A 472 16.045 2.770 6.959 1.00 5.31 H new ATOM 0 HH12 ARG A 472 17.405 3.733 7.546 1.00 5.31 H new ATOM 0 HH21 ARG A 472 16.091 6.793 6.371 1.00 5.50 H new ATOM 0 HH22 ARG A 472 17.431 6.009 7.213 1.00 5.50 H new ATOM 190 N LEU A 473 11.441 2.110 0.958 1.00 1.57 N ATOM 191 CA LEU A 473 12.137 1.898 -0.305 1.00 1.68 C ATOM 192 C LEU A 473 11.731 2.950 -1.333 1.00 1.46 C ATOM 193 O LEU A 473 12.570 3.710 -1.811 1.00 2.00 O ATOM 194 CB LEU A 473 11.925 0.472 -0.859 1.00 2.11 C ATOM 195 CG LEU A 473 10.486 0.059 -1.214 1.00 1.80 C ATOM 196 CD1 LEU A 473 10.503 -1.170 -2.109 1.00 2.32 C ATOM 197 CD2 LEU A 473 9.671 -0.231 0.035 1.00 2.17 C ATOM 0 H LEU A 473 10.491 2.469 0.864 1.00 1.57 H new ATOM 0 HA LEU A 473 13.203 2.005 -0.104 1.00 1.68 H new ATOM 0 HB2 LEU A 473 12.537 0.363 -1.754 1.00 2.11 H new ATOM 0 HB3 LEU A 473 12.307 -0.236 -0.123 1.00 2.11 H new ATOM 0 HG LEU A 473 10.019 0.891 -1.742 1.00 1.80 H new ATOM 0 HD11 LEU A 473 9.480 -1.455 -2.355 1.00 2.32 H new ATOM 0 HD12 LEU A 473 11.048 -0.945 -3.026 1.00 2.32 H new ATOM 0 HD13 LEU A 473 10.994 -1.992 -1.588 1.00 2.32 H new ATOM 0 HD21 LEU A 473 8.659 -0.520 -0.250 1.00 2.17 H new ATOM 0 HD22 LEU A 473 10.137 -1.043 0.593 1.00 2.17 H new ATOM 0 HD23 LEU A 473 9.631 0.662 0.659 1.00 2.17 H new ATOM 209 N GLU A 474 10.448 3.009 -1.659 1.00 1.28 N ATOM 210 CA GLU A 474 9.947 3.969 -2.625 1.00 1.36 C ATOM 211 C GLU A 474 8.880 4.844 -1.981 1.00 1.06 C ATOM 212 O GLU A 474 7.694 4.507 -1.953 1.00 1.14 O ATOM 213 CB GLU A 474 9.434 3.244 -3.877 1.00 1.92 C ATOM 214 CG GLU A 474 8.518 2.056 -3.601 1.00 2.48 C ATOM 215 CD GLU A 474 8.424 1.115 -4.793 1.00 3.00 C ATOM 216 OE1 GLU A 474 8.069 1.573 -5.902 1.00 3.36 O ATOM 217 OE2 GLU A 474 8.725 -0.084 -4.633 1.00 3.47 O ATOM 0 H GLU A 474 9.733 2.398 -1.264 1.00 1.28 H new ATOM 0 HA GLU A 474 10.756 4.625 -2.945 1.00 1.36 H new ATOM 0 HB2 GLU A 474 8.898 3.960 -4.500 1.00 1.92 H new ATOM 0 HB3 GLU A 474 10.291 2.897 -4.455 1.00 1.92 H new ATOM 0 HG2 GLU A 474 8.888 1.507 -2.735 1.00 2.48 H new ATOM 0 HG3 GLU A 474 7.522 2.418 -3.347 1.00 2.48 H new ATOM 224 N GLU A 475 9.324 5.978 -1.456 1.00 0.94 N ATOM 225 CA GLU A 475 8.479 6.837 -0.641 1.00 0.84 C ATOM 226 C GLU A 475 7.450 7.586 -1.475 1.00 0.73 C ATOM 227 O GLU A 475 6.411 8.000 -0.955 1.00 0.73 O ATOM 228 CB GLU A 475 9.335 7.801 0.175 1.00 1.20 C ATOM 229 CG GLU A 475 10.296 7.081 1.102 1.00 1.66 C ATOM 230 CD GLU A 475 10.929 8.001 2.116 1.00 2.13 C ATOM 231 OE1 GLU A 475 10.295 8.255 3.163 1.00 2.49 O ATOM 232 OE2 GLU A 475 12.062 8.470 1.879 1.00 2.79 O ATOM 0 H GLU A 475 10.274 6.326 -1.583 1.00 0.94 H new ATOM 0 HA GLU A 475 7.922 6.199 0.045 1.00 0.84 H new ATOM 0 HB2 GLU A 475 9.900 8.443 -0.502 1.00 1.20 H new ATOM 0 HB3 GLU A 475 8.686 8.450 0.763 1.00 1.20 H new ATOM 0 HG2 GLU A 475 9.764 6.285 1.623 1.00 1.66 H new ATOM 0 HG3 GLU A 475 11.079 6.607 0.510 1.00 1.66 H new ATOM 239 N ASP A 476 7.719 7.749 -2.766 1.00 0.88 N ATOM 240 CA ASP A 476 6.711 8.314 -3.655 1.00 0.98 C ATOM 241 C ASP A 476 5.507 7.398 -3.682 1.00 0.85 C ATOM 242 O ASP A 476 4.382 7.851 -3.559 1.00 0.84 O ATOM 243 CB ASP A 476 7.216 8.514 -5.082 1.00 1.36 C ATOM 244 CG ASP A 476 8.329 9.536 -5.187 1.00 2.00 C ATOM 245 OD1 ASP A 476 8.030 10.741 -5.309 1.00 2.63 O ATOM 246 OD2 ASP A 476 9.513 9.139 -5.156 1.00 2.43 O ATOM 0 H ASP A 476 8.603 7.505 -3.212 1.00 0.88 H new ATOM 0 HA ASP A 476 6.453 9.298 -3.264 1.00 0.98 H new ATOM 0 HB2 ASP A 476 7.571 7.560 -5.471 1.00 1.36 H new ATOM 0 HB3 ASP A 476 6.384 8.827 -5.714 1.00 1.36 H new ATOM 251 N ARG A 477 5.758 6.097 -3.838 1.00 0.89 N ATOM 252 CA ARG A 477 4.695 5.105 -3.773 1.00 0.96 C ATOM 253 C ARG A 477 4.061 5.052 -2.396 1.00 0.80 C ATOM 254 O ARG A 477 2.867 4.830 -2.288 1.00 0.85 O ATOM 255 CB ARG A 477 5.197 3.720 -4.164 1.00 1.23 C ATOM 256 CG ARG A 477 4.766 3.325 -5.557 1.00 1.57 C ATOM 257 CD ARG A 477 5.882 3.496 -6.571 1.00 1.89 C ATOM 258 NE ARG A 477 6.534 4.798 -6.495 1.00 1.95 N ATOM 259 CZ ARG A 477 7.814 4.994 -6.813 1.00 2.54 C ATOM 260 NH1 ARG A 477 8.598 3.960 -7.081 1.00 2.96 N ATOM 261 NH2 ARG A 477 8.316 6.217 -6.828 1.00 2.98 N ATOM 0 H ARG A 477 6.687 5.711 -4.010 1.00 0.89 H new ATOM 0 HA ARG A 477 3.936 5.415 -4.491 1.00 0.96 H new ATOM 0 HB2 ARG A 477 6.285 3.700 -4.104 1.00 1.23 H new ATOM 0 HB3 ARG A 477 4.825 2.986 -3.449 1.00 1.23 H new ATOM 0 HG2 ARG A 477 4.437 2.286 -5.553 1.00 1.57 H new ATOM 0 HG3 ARG A 477 3.910 3.929 -5.856 1.00 1.57 H new ATOM 0 HD2 ARG A 477 6.626 2.715 -6.417 1.00 1.89 H new ATOM 0 HD3 ARG A 477 5.477 3.358 -7.574 1.00 1.89 H new ATOM 0 HE ARG A 477 5.984 5.598 -6.183 1.00 1.95 H new ATOM 0 HH11 ARG A 477 8.223 3.012 -7.044 1.00 2.96 H new ATOM 0 HH12 ARG A 477 9.577 4.112 -7.324 1.00 2.96 H new ATOM 0 HH21 ARG A 477 7.724 7.014 -6.596 1.00 2.98 H new ATOM 0 HH22 ARG A 477 9.296 6.363 -7.072 1.00 2.98 H new ATOM 275 N LYS A 478 4.855 5.232 -1.349 1.00 0.77 N ATOM 276 CA LYS A 478 4.310 5.321 0.001 1.00 0.90 C ATOM 277 C LYS A 478 3.179 6.347 0.055 1.00 0.74 C ATOM 278 O LYS A 478 2.055 6.030 0.445 1.00 0.80 O ATOM 279 CB LYS A 478 5.399 5.705 1.004 1.00 1.21 C ATOM 280 CG LYS A 478 6.461 4.639 1.204 1.00 1.27 C ATOM 281 CD LYS A 478 7.620 5.157 2.048 1.00 1.66 C ATOM 282 CE LYS A 478 7.149 5.744 3.367 1.00 1.97 C ATOM 283 NZ LYS A 478 8.272 6.324 4.153 1.00 2.30 N ATOM 0 H LYS A 478 5.870 5.319 -1.406 1.00 0.77 H new ATOM 0 HA LYS A 478 3.917 4.340 0.268 1.00 0.90 H new ATOM 0 HB2 LYS A 478 5.880 6.623 0.668 1.00 1.21 H new ATOM 0 HB3 LYS A 478 4.933 5.923 1.965 1.00 1.21 H new ATOM 0 HG2 LYS A 478 6.018 3.769 1.688 1.00 1.27 H new ATOM 0 HG3 LYS A 478 6.834 4.309 0.234 1.00 1.27 H new ATOM 0 HD2 LYS A 478 8.318 4.343 2.243 1.00 1.66 H new ATOM 0 HD3 LYS A 478 8.165 5.917 1.488 1.00 1.66 H new ATOM 0 HE2 LYS A 478 6.405 6.517 3.175 1.00 1.97 H new ATOM 0 HE3 LYS A 478 6.658 4.968 3.954 1.00 1.97 H new ATOM 0 HZ1 LYS A 478 7.893 6.832 4.978 1.00 2.30 H new ATOM 0 HZ2 LYS A 478 8.901 5.561 4.475 1.00 2.30 H new ATOM 0 HZ3 LYS A 478 8.808 6.986 3.556 1.00 2.30 H new ATOM 297 N ARG A 479 3.484 7.567 -0.364 1.00 0.71 N ATOM 298 CA ARG A 479 2.497 8.645 -0.394 1.00 0.86 C ATOM 299 C ARG A 479 1.424 8.390 -1.451 1.00 0.80 C ATOM 300 O ARG A 479 0.229 8.514 -1.179 1.00 0.90 O ATOM 301 CB ARG A 479 3.188 9.984 -0.667 1.00 1.09 C ATOM 302 CG ARG A 479 3.977 10.517 0.517 1.00 1.22 C ATOM 303 CD ARG A 479 3.054 10.913 1.657 1.00 1.88 C ATOM 304 NE ARG A 479 2.137 11.983 1.266 1.00 2.47 N ATOM 305 CZ ARG A 479 0.883 12.091 1.702 1.00 3.27 C ATOM 306 NH1 ARG A 479 0.410 11.236 2.603 1.00 3.65 N ATOM 307 NH2 ARG A 479 0.108 13.069 1.248 1.00 4.14 N ATOM 0 H ARG A 479 4.411 7.839 -0.690 1.00 0.71 H new ATOM 0 HA ARG A 479 2.011 8.679 0.581 1.00 0.86 H new ATOM 0 HB2 ARG A 479 3.860 9.869 -1.518 1.00 1.09 H new ATOM 0 HB3 ARG A 479 2.436 10.720 -0.952 1.00 1.09 H new ATOM 0 HG2 ARG A 479 4.679 9.758 0.861 1.00 1.22 H new ATOM 0 HG3 ARG A 479 4.567 11.379 0.206 1.00 1.22 H new ATOM 0 HD2 ARG A 479 2.482 10.044 1.980 1.00 1.88 H new ATOM 0 HD3 ARG A 479 3.649 11.238 2.510 1.00 1.88 H new ATOM 0 HE ARG A 479 2.480 12.692 0.618 1.00 2.47 H new ATOM 0 HH11 ARG A 479 1.008 10.493 2.964 1.00 3.65 H new ATOM 0 HH12 ARG A 479 -0.551 11.323 2.934 1.00 3.65 H new ATOM 0 HH21 ARG A 479 0.473 13.735 0.567 1.00 4.14 H new ATOM 0 HH22 ARG A 479 -0.853 13.154 1.580 1.00 4.14 H new ATOM 321 N TYR A 480 1.864 8.020 -2.647 1.00 0.83 N ATOM 322 CA TYR A 480 0.971 7.797 -3.778 1.00 1.03 C ATOM 323 C TYR A 480 -0.056 6.707 -3.464 1.00 0.82 C ATOM 324 O TYR A 480 -1.266 6.915 -3.586 1.00 0.82 O ATOM 325 CB TYR A 480 1.786 7.408 -5.015 1.00 1.44 C ATOM 326 CG TYR A 480 0.972 7.236 -6.276 1.00 1.81 C ATOM 327 CD1 TYR A 480 0.167 8.260 -6.757 1.00 2.09 C ATOM 328 CD2 TYR A 480 1.025 6.049 -6.993 1.00 2.00 C ATOM 329 CE1 TYR A 480 -0.564 8.104 -7.918 1.00 2.45 C ATOM 330 CE2 TYR A 480 0.296 5.886 -8.154 1.00 2.36 C ATOM 331 CZ TYR A 480 -0.497 6.916 -8.612 1.00 2.55 C ATOM 332 OH TYR A 480 -1.222 6.760 -9.772 1.00 2.93 O ATOM 0 H TYR A 480 2.849 7.866 -2.861 1.00 0.83 H new ATOM 0 HA TYR A 480 0.432 8.724 -3.975 1.00 1.03 H new ATOM 0 HB2 TYR A 480 2.544 8.171 -5.189 1.00 1.44 H new ATOM 0 HB3 TYR A 480 2.313 6.476 -4.809 1.00 1.44 H new ATOM 0 HD1 TYR A 480 0.112 9.192 -6.215 1.00 2.09 H new ATOM 0 HD2 TYR A 480 1.646 5.240 -6.637 1.00 2.00 H new ATOM 0 HE1 TYR A 480 -1.185 8.910 -8.280 1.00 2.45 H new ATOM 0 HE2 TYR A 480 0.347 4.956 -8.701 1.00 2.36 H new ATOM 0 HH TYR A 480 -1.063 5.865 -10.139 1.00 2.93 H new ATOM 342 N LEU A 481 0.436 5.551 -3.041 1.00 0.91 N ATOM 343 CA LEU A 481 -0.419 4.413 -2.744 1.00 1.15 C ATOM 344 C LEU A 481 -1.222 4.645 -1.473 1.00 1.03 C ATOM 345 O LEU A 481 -2.260 4.029 -1.279 1.00 1.19 O ATOM 346 CB LEU A 481 0.401 3.127 -2.614 1.00 1.66 C ATOM 347 CG LEU A 481 1.144 2.686 -3.880 1.00 2.09 C ATOM 348 CD1 LEU A 481 1.938 1.418 -3.614 1.00 2.68 C ATOM 349 CD2 LEU A 481 0.168 2.472 -5.028 1.00 2.73 C ATOM 0 H LEU A 481 1.430 5.377 -2.895 1.00 0.91 H new ATOM 0 HA LEU A 481 -1.113 4.302 -3.578 1.00 1.15 H new ATOM 0 HB2 LEU A 481 1.130 3.261 -1.814 1.00 1.66 H new ATOM 0 HB3 LEU A 481 -0.266 2.321 -2.306 1.00 1.66 H new ATOM 0 HG LEU A 481 1.838 3.477 -4.164 1.00 2.09 H new ATOM 0 HD11 LEU A 481 2.460 1.118 -4.523 1.00 2.68 H new ATOM 0 HD12 LEU A 481 2.664 1.603 -2.823 1.00 2.68 H new ATOM 0 HD13 LEU A 481 1.260 0.622 -3.305 1.00 2.68 H new ATOM 0 HD21 LEU A 481 0.715 2.159 -5.917 1.00 2.73 H new ATOM 0 HD22 LEU A 481 -0.552 1.700 -4.755 1.00 2.73 H new ATOM 0 HD23 LEU A 481 -0.360 3.403 -5.235 1.00 2.73 H new ATOM 361 N MET A 482 -0.740 5.515 -0.595 1.00 1.05 N ATOM 362 CA MET A 482 -1.524 5.887 0.572 1.00 1.49 C ATOM 363 C MET A 482 -2.792 6.587 0.114 1.00 1.39 C ATOM 364 O MET A 482 -3.899 6.196 0.486 1.00 1.65 O ATOM 365 CB MET A 482 -0.737 6.797 1.516 1.00 2.05 C ATOM 366 CG MET A 482 -1.514 7.147 2.773 1.00 3.10 C ATOM 367 SD MET A 482 -0.612 8.249 3.876 1.00 4.00 S ATOM 368 CE MET A 482 -1.829 8.474 5.171 1.00 4.93 C ATOM 0 H MET A 482 0.171 5.968 -0.666 1.00 1.05 H new ATOM 0 HA MET A 482 -1.772 4.980 1.124 1.00 1.49 H new ATOM 0 HB2 MET A 482 0.195 6.306 1.795 1.00 2.05 H new ATOM 0 HB3 MET A 482 -0.470 7.714 0.991 1.00 2.05 H new ATOM 0 HG2 MET A 482 -2.457 7.616 2.492 1.00 3.10 H new ATOM 0 HG3 MET A 482 -1.761 6.230 3.308 1.00 3.10 H new ATOM 0 HE1 MET A 482 -1.426 9.135 5.938 1.00 4.93 H new ATOM 0 HE2 MET A 482 -2.732 8.916 4.749 1.00 4.93 H new ATOM 0 HE3 MET A 482 -2.071 7.508 5.615 1.00 4.93 H new ATOM 378 N THR A 483 -2.612 7.599 -0.727 1.00 1.25 N ATOM 379 CA THR A 483 -3.722 8.336 -1.308 1.00 1.59 C ATOM 380 C THR A 483 -4.642 7.409 -2.097 1.00 1.32 C ATOM 381 O THR A 483 -5.864 7.571 -2.096 1.00 1.59 O ATOM 382 CB THR A 483 -3.194 9.447 -2.233 1.00 1.93 C ATOM 383 OG1 THR A 483 -2.273 10.277 -1.514 1.00 2.27 O ATOM 384 CG2 THR A 483 -4.330 10.299 -2.779 1.00 2.46 C ATOM 0 H THR A 483 -1.694 7.929 -1.023 1.00 1.25 H new ATOM 0 HA THR A 483 -4.293 8.781 -0.493 1.00 1.59 H new ATOM 0 HB THR A 483 -2.688 8.975 -3.075 1.00 1.93 H new ATOM 0 HG1 THR A 483 -1.403 9.829 -1.459 1.00 2.27 H new ATOM 0 HG21 THR A 483 -3.924 11.074 -3.428 1.00 2.46 H new ATOM 0 HG22 THR A 483 -5.015 9.671 -3.349 1.00 2.46 H new ATOM 0 HG23 THR A 483 -4.867 10.763 -1.952 1.00 2.46 H new ATOM 392 N LEU A 484 -4.044 6.434 -2.759 1.00 0.92 N ATOM 393 CA LEU A 484 -4.805 5.484 -3.554 1.00 0.90 C ATOM 394 C LEU A 484 -5.562 4.487 -2.682 1.00 0.84 C ATOM 395 O LEU A 484 -6.793 4.491 -2.659 1.00 0.91 O ATOM 396 CB LEU A 484 -3.900 4.730 -4.525 1.00 1.15 C ATOM 397 CG LEU A 484 -3.268 5.581 -5.628 1.00 1.69 C ATOM 398 CD1 LEU A 484 -2.479 4.701 -6.579 1.00 2.28 C ATOM 399 CD2 LEU A 484 -4.332 6.364 -6.384 1.00 2.20 C ATOM 0 H LEU A 484 -3.036 6.279 -2.762 1.00 0.92 H new ATOM 0 HA LEU A 484 -5.533 6.064 -4.121 1.00 0.90 H new ATOM 0 HB2 LEU A 484 -3.102 4.253 -3.956 1.00 1.15 H new ATOM 0 HB3 LEU A 484 -4.480 3.933 -4.991 1.00 1.15 H new ATOM 0 HG LEU A 484 -2.588 6.296 -5.165 1.00 1.69 H new ATOM 0 HD11 LEU A 484 -2.034 5.317 -7.360 1.00 2.28 H new ATOM 0 HD12 LEU A 484 -1.691 4.186 -6.029 1.00 2.28 H new ATOM 0 HD13 LEU A 484 -3.145 3.966 -7.032 1.00 2.28 H new ATOM 0 HD21 LEU A 484 -3.859 6.962 -7.163 1.00 2.20 H new ATOM 0 HD22 LEU A 484 -5.040 5.671 -6.838 1.00 2.20 H new ATOM 0 HD23 LEU A 484 -4.860 7.021 -5.693 1.00 2.20 H new ATOM 411 N LEU A 485 -4.838 3.648 -1.944 1.00 1.02 N ATOM 412 CA LEU A 485 -5.470 2.527 -1.265 1.00 1.47 C ATOM 413 C LEU A 485 -6.342 2.993 -0.111 1.00 1.75 C ATOM 414 O LEU A 485 -7.416 2.433 0.107 1.00 1.92 O ATOM 415 CB LEU A 485 -4.447 1.498 -0.783 1.00 1.90 C ATOM 416 CG LEU A 485 -3.846 0.588 -1.870 1.00 2.48 C ATOM 417 CD1 LEU A 485 -4.946 -0.135 -2.634 1.00 3.19 C ATOM 418 CD2 LEU A 485 -2.958 1.369 -2.829 1.00 3.10 C ATOM 0 H LEU A 485 -3.830 3.723 -1.804 1.00 1.02 H new ATOM 0 HA LEU A 485 -6.110 2.039 -2.000 1.00 1.47 H new ATOM 0 HB2 LEU A 485 -3.633 2.028 -0.289 1.00 1.90 H new ATOM 0 HB3 LEU A 485 -4.921 0.868 -0.030 1.00 1.90 H new ATOM 0 HG LEU A 485 -3.222 -0.152 -1.369 1.00 2.48 H new ATOM 0 HD11 LEU A 485 -4.500 -0.773 -3.397 1.00 3.19 H new ATOM 0 HD12 LEU A 485 -5.527 -0.747 -1.944 1.00 3.19 H new ATOM 0 HD13 LEU A 485 -5.600 0.596 -3.109 1.00 3.19 H new ATOM 0 HD21 LEU A 485 -2.552 0.693 -3.582 1.00 3.10 H new ATOM 0 HD22 LEU A 485 -3.546 2.146 -3.318 1.00 3.10 H new ATOM 0 HD23 LEU A 485 -2.139 1.828 -2.275 1.00 3.10 H new ATOM 430 N ASP A 486 -5.930 4.051 0.589 1.00 1.95 N ATOM 431 CA ASP A 486 -6.740 4.594 1.680 1.00 2.47 C ATOM 432 C ASP A 486 -7.863 5.438 1.086 1.00 2.33 C ATOM 433 O ASP A 486 -8.149 6.561 1.506 1.00 2.75 O ATOM 434 CB ASP A 486 -5.897 5.410 2.661 1.00 2.90 C ATOM 435 CG ASP A 486 -6.675 5.782 3.907 1.00 3.47 C ATOM 436 OD1 ASP A 486 -7.089 4.872 4.652 1.00 3.72 O ATOM 437 OD2 ASP A 486 -6.878 6.988 4.147 1.00 3.86 O ATOM 0 H ASP A 486 -5.052 4.543 0.423 1.00 1.95 H new ATOM 0 HA ASP A 486 -7.165 3.768 2.250 1.00 2.47 H new ATOM 0 HB2 ASP A 486 -5.014 4.837 2.943 1.00 2.90 H new ATOM 0 HB3 ASP A 486 -5.545 6.317 2.169 1.00 2.90 H new ATOM 442 N ASP A 487 -8.472 4.851 0.084 1.00 1.85 N ATOM 443 CA ASP A 487 -9.538 5.446 -0.683 1.00 1.83 C ATOM 444 C ASP A 487 -10.206 4.341 -1.486 1.00 1.35 C ATOM 445 O ASP A 487 -11.390 4.420 -1.817 1.00 1.40 O ATOM 446 CB ASP A 487 -8.986 6.532 -1.612 1.00 2.05 C ATOM 447 CG ASP A 487 -10.064 7.251 -2.394 1.00 2.41 C ATOM 448 OD1 ASP A 487 -10.643 8.224 -1.859 1.00 2.77 O ATOM 449 OD2 ASP A 487 -10.319 6.868 -3.554 1.00 2.59 O ATOM 0 H ASP A 487 -8.229 3.912 -0.230 1.00 1.85 H new ATOM 0 HA ASP A 487 -10.263 5.919 -0.021 1.00 1.83 H new ATOM 0 HB2 ASP A 487 -8.429 7.259 -1.020 1.00 2.05 H new ATOM 0 HB3 ASP A 487 -8.280 6.081 -2.309 1.00 2.05 H new ATOM 454 N ILE A 488 -9.423 3.298 -1.789 1.00 1.14 N ATOM 455 CA ILE A 488 -9.942 2.105 -2.432 1.00 1.13 C ATOM 456 C ILE A 488 -10.904 1.366 -1.509 1.00 1.43 C ATOM 457 O ILE A 488 -10.489 0.742 -0.532 1.00 2.27 O ATOM 458 CB ILE A 488 -8.795 1.162 -2.826 1.00 1.34 C ATOM 459 CG1 ILE A 488 -7.821 1.893 -3.750 1.00 1.21 C ATOM 460 CG2 ILE A 488 -9.336 -0.099 -3.489 1.00 1.77 C ATOM 461 CD1 ILE A 488 -8.289 2.014 -5.186 1.00 1.67 C ATOM 0 H ILE A 488 -8.422 3.266 -1.594 1.00 1.14 H new ATOM 0 HA ILE A 488 -10.477 2.418 -3.328 1.00 1.13 H new ATOM 0 HB ILE A 488 -8.261 0.858 -1.926 1.00 1.34 H new ATOM 0 HG12 ILE A 488 -7.644 2.893 -3.353 1.00 1.21 H new ATOM 0 HG13 ILE A 488 -6.864 1.371 -3.736 1.00 1.21 H new ATOM 0 HG21 ILE A 488 -8.506 -0.752 -3.760 1.00 1.77 H new ATOM 0 HG22 ILE A 488 -9.997 -0.620 -2.796 1.00 1.77 H new ATOM 0 HG23 ILE A 488 -9.892 0.172 -4.386 1.00 1.77 H new ATOM 0 HD11 ILE A 488 -7.538 2.546 -5.770 1.00 1.67 H new ATOM 0 HD12 ILE A 488 -8.437 1.019 -5.605 1.00 1.67 H new ATOM 0 HD13 ILE A 488 -9.229 2.565 -5.217 1.00 1.67 H new ATOM 473 N LYS A 489 -12.185 1.439 -1.819 1.00 1.42 N ATOM 474 CA LYS A 489 -13.195 0.751 -1.034 1.00 1.75 C ATOM 475 C LYS A 489 -13.367 -0.674 -1.553 1.00 1.29 C ATOM 476 O LYS A 489 -14.419 -1.042 -2.083 1.00 1.88 O ATOM 477 CB LYS A 489 -14.517 1.521 -1.085 1.00 2.46 C ATOM 478 CG LYS A 489 -15.571 1.004 -0.120 1.00 3.04 C ATOM 479 CD LYS A 489 -16.863 1.808 -0.202 1.00 3.88 C ATOM 480 CE LYS A 489 -17.657 1.510 -1.472 1.00 4.70 C ATOM 481 NZ LYS A 489 -17.002 2.026 -2.707 1.00 5.28 N ATOM 0 H LYS A 489 -12.552 1.968 -2.610 1.00 1.42 H new ATOM 0 HA LYS A 489 -12.875 0.702 0.007 1.00 1.75 H new ATOM 0 HB2 LYS A 489 -14.323 2.571 -0.866 1.00 2.46 H new ATOM 0 HB3 LYS A 489 -14.914 1.475 -2.099 1.00 2.46 H new ATOM 0 HG2 LYS A 489 -15.781 -0.043 -0.339 1.00 3.04 H new ATOM 0 HG3 LYS A 489 -15.182 1.045 0.898 1.00 3.04 H new ATOM 0 HD2 LYS A 489 -17.480 1.588 0.669 1.00 3.88 H new ATOM 0 HD3 LYS A 489 -16.628 2.872 -0.165 1.00 3.88 H new ATOM 0 HE2 LYS A 489 -17.793 0.432 -1.564 1.00 4.70 H new ATOM 0 HE3 LYS A 489 -18.650 1.950 -1.384 1.00 4.70 H new ATOM 0 HZ1 LYS A 489 -17.723 2.422 -3.343 1.00 5.28 H new ATOM 0 HZ2 LYS A 489 -16.319 2.768 -2.454 1.00 5.28 H new ATOM 0 HZ3 LYS A 489 -16.506 1.249 -3.187 1.00 5.28 H new ATOM 495 N GLY A 490 -12.311 -1.461 -1.416 1.00 0.91 N ATOM 496 CA GLY A 490 -12.333 -2.837 -1.864 1.00 0.96 C ATOM 497 C GLY A 490 -11.351 -3.689 -1.091 1.00 0.67 C ATOM 498 O GLY A 490 -10.139 -3.515 -1.220 1.00 0.69 O ATOM 0 H GLY A 490 -11.429 -1.166 -0.997 1.00 0.91 H new ATOM 0 HA2 GLY A 490 -13.338 -3.242 -1.747 1.00 0.96 H new ATOM 0 HA3 GLY A 490 -12.094 -2.878 -2.927 1.00 0.96 H new ATOM 502 N ALA A 491 -11.874 -4.608 -0.289 1.00 0.70 N ATOM 503 CA ALA A 491 -11.046 -5.438 0.581 1.00 0.84 C ATOM 504 C ALA A 491 -10.062 -6.281 -0.221 1.00 0.71 C ATOM 505 O ALA A 491 -8.870 -6.308 0.080 1.00 0.69 O ATOM 506 CB ALA A 491 -11.922 -6.329 1.452 1.00 1.22 C ATOM 0 H ALA A 491 -12.874 -4.799 -0.222 1.00 0.70 H new ATOM 0 HA ALA A 491 -10.467 -4.774 1.223 1.00 0.84 H new ATOM 0 HB1 ALA A 491 -11.291 -6.942 2.095 1.00 1.22 H new ATOM 0 HB2 ALA A 491 -12.574 -5.709 2.067 1.00 1.22 H new ATOM 0 HB3 ALA A 491 -12.529 -6.975 0.817 1.00 1.22 H new ATOM 512 N ASN A 492 -10.565 -6.959 -1.249 1.00 0.73 N ATOM 513 CA ASN A 492 -9.718 -7.816 -2.081 1.00 0.78 C ATOM 514 C ASN A 492 -8.652 -7.003 -2.824 1.00 0.65 C ATOM 515 O ASN A 492 -7.563 -7.510 -3.108 1.00 0.67 O ATOM 516 CB ASN A 492 -10.552 -8.642 -3.081 1.00 1.00 C ATOM 517 CG ASN A 492 -11.168 -7.827 -4.215 1.00 1.61 C ATOM 518 OD1 ASN A 492 -11.219 -8.288 -5.356 1.00 2.38 O ATOM 519 ND2 ASN A 492 -11.678 -6.645 -3.915 1.00 2.19 N ATOM 0 H ASN A 492 -11.546 -6.934 -1.526 1.00 0.73 H new ATOM 0 HA ASN A 492 -9.213 -8.508 -1.407 1.00 0.78 H new ATOM 0 HB2 ASN A 492 -9.918 -9.417 -3.511 1.00 1.00 H new ATOM 0 HB3 ASN A 492 -11.351 -9.148 -2.538 1.00 1.00 H new ATOM 0 HD21 ASN A 492 -12.130 -6.086 -4.639 1.00 2.19 H new ATOM 0 HD22 ASN A 492 -11.619 -6.292 -2.960 1.00 2.19 H new ATOM 526 N ASP A 493 -8.963 -5.744 -3.124 1.00 0.63 N ATOM 527 CA ASP A 493 -8.014 -4.856 -3.792 1.00 0.69 C ATOM 528 C ASP A 493 -6.866 -4.534 -2.853 1.00 0.62 C ATOM 529 O ASP A 493 -5.698 -4.758 -3.181 1.00 0.66 O ATOM 530 CB ASP A 493 -8.693 -3.553 -4.228 1.00 0.86 C ATOM 531 CG ASP A 493 -9.803 -3.770 -5.233 1.00 1.33 C ATOM 532 OD1 ASP A 493 -9.515 -3.801 -6.446 1.00 1.46 O ATOM 533 OD2 ASP A 493 -10.969 -3.923 -4.812 1.00 1.97 O ATOM 0 H ASP A 493 -9.865 -5.316 -2.915 1.00 0.63 H new ATOM 0 HA ASP A 493 -7.637 -5.366 -4.679 1.00 0.69 H new ATOM 0 HB2 ASP A 493 -9.099 -3.050 -3.350 1.00 0.86 H new ATOM 0 HB3 ASP A 493 -7.945 -2.887 -4.659 1.00 0.86 H new ATOM 538 N LEU A 494 -7.218 -4.028 -1.673 1.00 0.61 N ATOM 539 CA LEU A 494 -6.242 -3.704 -0.637 1.00 0.69 C ATOM 540 C LEU A 494 -5.359 -4.909 -0.345 1.00 0.57 C ATOM 541 O LEU A 494 -4.137 -4.794 -0.223 1.00 0.56 O ATOM 542 CB LEU A 494 -6.961 -3.282 0.647 1.00 0.91 C ATOM 543 CG LEU A 494 -7.915 -2.097 0.501 1.00 1.15 C ATOM 544 CD1 LEU A 494 -8.698 -1.883 1.785 1.00 1.74 C ATOM 545 CD2 LEU A 494 -7.149 -0.839 0.134 1.00 1.77 C ATOM 0 H LEU A 494 -8.184 -3.832 -1.410 1.00 0.61 H new ATOM 0 HA LEU A 494 -5.621 -2.883 -0.994 1.00 0.69 H new ATOM 0 HB2 LEU A 494 -7.523 -4.135 1.027 1.00 0.91 H new ATOM 0 HB3 LEU A 494 -6.212 -3.034 1.399 1.00 0.91 H new ATOM 0 HG LEU A 494 -8.619 -2.320 -0.301 1.00 1.15 H new ATOM 0 HD11 LEU A 494 -9.372 -1.035 1.663 1.00 1.74 H new ATOM 0 HD12 LEU A 494 -9.278 -2.778 2.011 1.00 1.74 H new ATOM 0 HD13 LEU A 494 -8.007 -1.682 2.603 1.00 1.74 H new ATOM 0 HD21 LEU A 494 -7.844 -0.006 0.034 1.00 1.77 H new ATOM 0 HD22 LEU A 494 -6.423 -0.614 0.915 1.00 1.77 H new ATOM 0 HD23 LEU A 494 -6.629 -0.993 -0.811 1.00 1.77 H new ATOM 557 N ALA A 495 -5.994 -6.067 -0.249 1.00 0.56 N ATOM 558 CA ALA A 495 -5.294 -7.309 0.010 1.00 0.59 C ATOM 559 C ALA A 495 -4.263 -7.593 -1.074 1.00 0.55 C ATOM 560 O ALA A 495 -3.124 -7.946 -0.773 1.00 0.58 O ATOM 561 CB ALA A 495 -6.280 -8.462 0.115 1.00 0.68 C ATOM 0 H ALA A 495 -7.004 -6.169 -0.348 1.00 0.56 H new ATOM 0 HA ALA A 495 -4.769 -7.208 0.960 1.00 0.59 H new ATOM 0 HB1 ALA A 495 -5.738 -9.388 0.310 1.00 0.68 H new ATOM 0 HB2 ALA A 495 -6.977 -8.271 0.931 1.00 0.68 H new ATOM 0 HB3 ALA A 495 -6.832 -8.555 -0.820 1.00 0.68 H new ATOM 567 N LYS A 496 -4.656 -7.421 -2.332 1.00 0.59 N ATOM 568 CA LYS A 496 -3.773 -7.727 -3.449 1.00 0.68 C ATOM 569 C LYS A 496 -2.587 -6.773 -3.464 1.00 0.63 C ATOM 570 O LYS A 496 -1.450 -7.209 -3.575 1.00 0.65 O ATOM 571 CB LYS A 496 -4.522 -7.643 -4.783 1.00 0.85 C ATOM 572 CG LYS A 496 -4.083 -8.679 -5.822 1.00 1.29 C ATOM 573 CD LYS A 496 -2.610 -8.552 -6.217 1.00 1.77 C ATOM 574 CE LYS A 496 -2.286 -7.191 -6.823 1.00 2.53 C ATOM 575 NZ LYS A 496 -3.044 -6.930 -8.076 1.00 2.98 N ATOM 0 H LYS A 496 -5.576 -7.073 -2.602 1.00 0.59 H new ATOM 0 HA LYS A 496 -3.412 -8.747 -3.319 1.00 0.68 H new ATOM 0 HB2 LYS A 496 -5.589 -7.765 -4.595 1.00 0.85 H new ATOM 0 HB3 LYS A 496 -4.384 -6.646 -5.201 1.00 0.85 H new ATOM 0 HG2 LYS A 496 -4.261 -9.679 -5.426 1.00 1.29 H new ATOM 0 HG3 LYS A 496 -4.702 -8.574 -6.713 1.00 1.29 H new ATOM 0 HD2 LYS A 496 -1.986 -8.713 -5.338 1.00 1.77 H new ATOM 0 HD3 LYS A 496 -2.360 -9.335 -6.933 1.00 1.77 H new ATOM 0 HE2 LYS A 496 -2.512 -6.410 -6.096 1.00 2.53 H new ATOM 0 HE3 LYS A 496 -1.217 -7.134 -7.030 1.00 2.53 H new ATOM 0 HZ1 LYS A 496 -2.727 -6.032 -8.493 1.00 2.98 H new ATOM 0 HZ2 LYS A 496 -2.876 -7.703 -8.751 1.00 2.98 H new ATOM 0 HZ3 LYS A 496 -4.060 -6.872 -7.861 1.00 2.98 H new ATOM 589 N PHE A 497 -2.853 -5.473 -3.346 1.00 0.64 N ATOM 590 CA PHE A 497 -1.785 -4.471 -3.386 1.00 0.70 C ATOM 591 C PHE A 497 -0.850 -4.606 -2.185 1.00 0.62 C ATOM 592 O PHE A 497 0.343 -4.322 -2.280 1.00 0.67 O ATOM 593 CB PHE A 497 -2.366 -3.057 -3.447 1.00 0.84 C ATOM 594 CG PHE A 497 -2.936 -2.690 -4.789 1.00 0.98 C ATOM 595 CD1 PHE A 497 -4.265 -2.954 -5.083 1.00 1.27 C ATOM 596 CD2 PHE A 497 -2.149 -2.081 -5.753 1.00 1.34 C ATOM 597 CE1 PHE A 497 -4.792 -2.621 -6.316 1.00 1.72 C ATOM 598 CE2 PHE A 497 -2.671 -1.747 -6.986 1.00 1.67 C ATOM 599 CZ PHE A 497 -3.985 -2.007 -7.269 1.00 1.82 C ATOM 0 H PHE A 497 -3.790 -5.089 -3.223 1.00 0.64 H new ATOM 0 HA PHE A 497 -1.204 -4.649 -4.291 1.00 0.70 H new ATOM 0 HB2 PHE A 497 -3.148 -2.963 -2.693 1.00 0.84 H new ATOM 0 HB3 PHE A 497 -1.585 -2.342 -3.187 1.00 0.84 H new ATOM 0 HD1 PHE A 497 -4.894 -3.424 -4.342 1.00 1.27 H new ATOM 0 HD2 PHE A 497 -1.113 -1.865 -5.537 1.00 1.34 H new ATOM 0 HE1 PHE A 497 -5.826 -2.836 -6.539 1.00 1.72 H new ATOM 0 HE2 PHE A 497 -2.042 -1.280 -7.729 1.00 1.67 H new ATOM 0 HZ PHE A 497 -4.395 -1.736 -8.231 1.00 1.82 H new ATOM 609 N HIS A 498 -1.392 -5.070 -1.067 1.00 0.57 N ATOM 610 CA HIS A 498 -0.600 -5.271 0.141 1.00 0.62 C ATOM 611 C HIS A 498 0.338 -6.436 -0.076 1.00 0.54 C ATOM 612 O HIS A 498 1.560 -6.302 0.055 1.00 0.56 O ATOM 613 CB HIS A 498 -1.500 -5.543 1.354 1.00 0.75 C ATOM 614 CG HIS A 498 -0.745 -5.894 2.608 1.00 1.03 C ATOM 615 ND1 HIS A 498 -0.488 -7.195 2.995 1.00 1.62 N ATOM 616 CD2 HIS A 498 -0.192 -5.109 3.566 1.00 1.49 C ATOM 617 CE1 HIS A 498 0.182 -7.192 4.130 1.00 1.85 C ATOM 618 NE2 HIS A 498 0.376 -5.944 4.498 1.00 1.69 N ATOM 0 H HIS A 498 -2.378 -5.315 -0.971 1.00 0.57 H new ATOM 0 HA HIS A 498 -0.030 -4.364 0.344 1.00 0.62 H new ATOM 0 HB2 HIS A 498 -2.112 -4.661 1.545 1.00 0.75 H new ATOM 0 HB3 HIS A 498 -2.182 -6.358 1.112 1.00 0.75 H new ATOM 0 HD1 HIS A 498 -0.773 -8.029 2.482 1.00 1.62 H new ATOM 0 HD2 HIS A 498 -0.197 -4.029 3.592 1.00 1.49 H new ATOM 0 HE1 HIS A 498 0.516 -8.067 4.668 1.00 1.85 H new ATOM 627 N GLN A 499 -0.251 -7.574 -0.430 1.00 0.54 N ATOM 628 CA GLN A 499 0.510 -8.769 -0.741 1.00 0.60 C ATOM 629 C GLN A 499 1.490 -8.471 -1.859 1.00 0.53 C ATOM 630 O GLN A 499 2.574 -9.020 -1.892 1.00 0.54 O ATOM 631 CB GLN A 499 -0.414 -9.916 -1.163 1.00 0.77 C ATOM 632 CG GLN A 499 -1.404 -10.339 -0.091 1.00 1.43 C ATOM 633 CD GLN A 499 -2.393 -11.372 -0.591 1.00 2.00 C ATOM 634 OE1 GLN A 499 -2.165 -12.576 -0.486 1.00 2.63 O ATOM 635 NE2 GLN A 499 -3.498 -10.904 -1.148 1.00 2.58 N ATOM 0 H GLN A 499 -1.262 -7.689 -0.508 1.00 0.54 H new ATOM 0 HA GLN A 499 1.050 -9.074 0.155 1.00 0.60 H new ATOM 0 HB2 GLN A 499 -0.965 -9.616 -2.054 1.00 0.77 H new ATOM 0 HB3 GLN A 499 0.195 -10.776 -1.440 1.00 0.77 H new ATOM 0 HG2 GLN A 499 -0.860 -10.744 0.762 1.00 1.43 H new ATOM 0 HG3 GLN A 499 -1.947 -9.463 0.264 1.00 1.43 H new ATOM 0 HE21 GLN A 499 -3.648 -9.897 -1.215 1.00 2.58 H new ATOM 0 HE22 GLN A 499 -4.200 -11.550 -1.510 1.00 2.58 H new ATOM 644 N MET A 500 1.100 -7.569 -2.749 1.00 0.54 N ATOM 645 CA MET A 500 1.904 -7.226 -3.905 1.00 0.63 C ATOM 646 C MET A 500 3.266 -6.683 -3.486 1.00 0.57 C ATOM 647 O MET A 500 4.304 -7.307 -3.726 1.00 0.58 O ATOM 648 CB MET A 500 1.181 -6.189 -4.767 1.00 0.80 C ATOM 649 CG MET A 500 1.892 -5.871 -6.073 1.00 1.26 C ATOM 650 SD MET A 500 1.092 -4.544 -6.998 1.00 1.91 S ATOM 651 CE MET A 500 1.330 -3.165 -5.880 1.00 2.52 C ATOM 0 H MET A 500 0.219 -7.058 -2.687 1.00 0.54 H new ATOM 0 HA MET A 500 2.057 -8.136 -4.486 1.00 0.63 H new ATOM 0 HB2 MET A 500 0.178 -6.552 -4.990 1.00 0.80 H new ATOM 0 HB3 MET A 500 1.067 -5.269 -4.193 1.00 0.80 H new ATOM 0 HG2 MET A 500 2.923 -5.590 -5.861 1.00 1.26 H new ATOM 0 HG3 MET A 500 1.927 -6.769 -6.690 1.00 1.26 H new ATOM 0 HE1 MET A 500 1.241 -2.229 -6.432 1.00 2.52 H new ATOM 0 HE2 MET A 500 0.573 -3.197 -5.096 1.00 2.52 H new ATOM 0 HE3 MET A 500 2.321 -3.228 -5.430 1.00 2.52 H new ATOM 661 N LEU A 501 3.257 -5.532 -2.831 1.00 0.59 N ATOM 662 CA LEU A 501 4.496 -4.852 -2.485 1.00 0.65 C ATOM 663 C LEU A 501 5.251 -5.564 -1.367 1.00 0.56 C ATOM 664 O LEU A 501 6.481 -5.503 -1.315 1.00 0.62 O ATOM 665 CB LEU A 501 4.227 -3.387 -2.135 1.00 0.85 C ATOM 666 CG LEU A 501 3.064 -3.128 -1.177 1.00 1.30 C ATOM 667 CD1 LEU A 501 3.510 -3.228 0.276 1.00 2.09 C ATOM 668 CD2 LEU A 501 2.454 -1.768 -1.457 1.00 1.91 C ATOM 0 H LEU A 501 2.410 -5.051 -2.529 1.00 0.59 H new ATOM 0 HA LEU A 501 5.142 -4.880 -3.363 1.00 0.65 H new ATOM 0 HB2 LEU A 501 5.132 -2.967 -1.697 1.00 0.85 H new ATOM 0 HB3 LEU A 501 4.038 -2.842 -3.060 1.00 0.85 H new ATOM 0 HG LEU A 501 2.308 -3.896 -1.343 1.00 1.30 H new ATOM 0 HD11 LEU A 501 2.660 -3.039 0.931 1.00 2.09 H new ATOM 0 HD12 LEU A 501 3.901 -4.227 0.469 1.00 2.09 H new ATOM 0 HD13 LEU A 501 4.289 -2.490 0.469 1.00 2.09 H new ATOM 0 HD21 LEU A 501 1.626 -1.592 -0.770 1.00 1.91 H new ATOM 0 HD22 LEU A 501 3.210 -0.995 -1.320 1.00 1.91 H new ATOM 0 HD23 LEU A 501 2.087 -1.738 -2.483 1.00 1.91 H new ATOM 680 N VAL A 502 4.537 -6.262 -0.491 1.00 0.53 N ATOM 681 CA VAL A 502 5.213 -7.026 0.551 1.00 0.64 C ATOM 682 C VAL A 502 5.848 -8.277 -0.061 1.00 0.61 C ATOM 683 O VAL A 502 6.835 -8.797 0.448 1.00 0.73 O ATOM 684 CB VAL A 502 4.270 -7.401 1.724 1.00 0.86 C ATOM 685 CG1 VAL A 502 3.282 -8.487 1.332 1.00 1.11 C ATOM 686 CG2 VAL A 502 5.075 -7.824 2.944 1.00 1.02 C ATOM 0 H VAL A 502 3.518 -6.315 -0.479 1.00 0.53 H new ATOM 0 HA VAL A 502 5.991 -6.392 0.975 1.00 0.64 H new ATOM 0 HB VAL A 502 3.693 -6.511 1.976 1.00 0.86 H new ATOM 0 HG11 VAL A 502 2.641 -8.720 2.182 1.00 1.11 H new ATOM 0 HG12 VAL A 502 2.670 -8.139 0.500 1.00 1.11 H new ATOM 0 HG13 VAL A 502 3.826 -9.383 1.032 1.00 1.11 H new ATOM 0 HG21 VAL A 502 4.396 -8.083 3.756 1.00 1.02 H new ATOM 0 HG22 VAL A 502 5.688 -8.690 2.693 1.00 1.02 H new ATOM 0 HG23 VAL A 502 5.719 -7.002 3.258 1.00 1.02 H new ATOM 696 N LYS A 503 5.286 -8.734 -1.177 1.00 0.58 N ATOM 697 CA LYS A 503 5.852 -9.845 -1.937 1.00 0.71 C ATOM 698 C LYS A 503 7.023 -9.345 -2.778 1.00 0.69 C ATOM 699 O LYS A 503 7.888 -10.116 -3.191 1.00 0.84 O ATOM 700 CB LYS A 503 4.767 -10.450 -2.828 1.00 0.88 C ATOM 701 CG LYS A 503 5.069 -11.825 -3.381 1.00 1.35 C ATOM 702 CD LYS A 503 3.797 -12.463 -3.922 1.00 1.44 C ATOM 703 CE LYS A 503 4.072 -13.816 -4.550 1.00 2.04 C ATOM 704 NZ LYS A 503 2.824 -14.454 -5.042 1.00 2.54 N ATOM 0 H LYS A 503 4.431 -8.348 -1.578 1.00 0.58 H new ATOM 0 HA LYS A 503 6.218 -10.614 -1.256 1.00 0.71 H new ATOM 0 HB2 LYS A 503 3.840 -10.503 -2.257 1.00 0.88 H new ATOM 0 HB3 LYS A 503 4.588 -9.773 -3.663 1.00 0.88 H new ATOM 0 HG2 LYS A 503 5.813 -11.751 -4.174 1.00 1.35 H new ATOM 0 HG3 LYS A 503 5.496 -12.454 -2.600 1.00 1.35 H new ATOM 0 HD2 LYS A 503 3.075 -12.577 -3.114 1.00 1.44 H new ATOM 0 HD3 LYS A 503 3.345 -11.803 -4.663 1.00 1.44 H new ATOM 0 HE2 LYS A 503 4.772 -13.698 -5.377 1.00 2.04 H new ATOM 0 HE3 LYS A 503 4.550 -14.467 -3.818 1.00 2.04 H new ATOM 0 HZ1 LYS A 503 3.049 -15.377 -5.465 1.00 2.54 H new ATOM 0 HZ2 LYS A 503 2.166 -14.589 -4.248 1.00 2.54 H new ATOM 0 HZ3 LYS A 503 2.381 -13.844 -5.758 1.00 2.54 H new ATOM 718 N ILE A 504 7.025 -8.044 -3.050 1.00 0.62 N ATOM 719 CA ILE A 504 8.151 -7.404 -3.719 1.00 0.73 C ATOM 720 C ILE A 504 9.357 -7.298 -2.784 1.00 0.73 C ATOM 721 O ILE A 504 10.473 -7.668 -3.155 1.00 0.85 O ATOM 722 CB ILE A 504 7.787 -5.992 -4.244 1.00 0.87 C ATOM 723 CG1 ILE A 504 6.662 -6.076 -5.279 1.00 1.30 C ATOM 724 CG2 ILE A 504 9.008 -5.294 -4.836 1.00 1.34 C ATOM 725 CD1 ILE A 504 6.986 -6.958 -6.466 1.00 1.75 C ATOM 0 H ILE A 504 6.259 -7.412 -2.817 1.00 0.62 H new ATOM 0 HA ILE A 504 8.406 -8.034 -4.571 1.00 0.73 H new ATOM 0 HB ILE A 504 7.437 -5.399 -3.399 1.00 0.87 H new ATOM 0 HG12 ILE A 504 5.762 -6.453 -4.793 1.00 1.30 H new ATOM 0 HG13 ILE A 504 6.434 -5.072 -5.636 1.00 1.30 H new ATOM 0 HG21 ILE A 504 8.723 -4.306 -5.196 1.00 1.34 H new ATOM 0 HG22 ILE A 504 9.777 -5.193 -4.070 1.00 1.34 H new ATOM 0 HG23 ILE A 504 9.398 -5.884 -5.665 1.00 1.34 H new ATOM 0 HD11 ILE A 504 6.141 -6.967 -7.154 1.00 1.75 H new ATOM 0 HD12 ILE A 504 7.867 -6.570 -6.978 1.00 1.75 H new ATOM 0 HD13 ILE A 504 7.184 -7.973 -6.122 1.00 1.75 H new ATOM 737 N ILE A 505 9.126 -6.798 -1.572 1.00 0.71 N ATOM 738 CA ILE A 505 10.215 -6.566 -0.621 1.00 0.85 C ATOM 739 C ILE A 505 10.612 -7.838 0.128 1.00 0.97 C ATOM 740 O ILE A 505 11.768 -7.997 0.519 1.00 1.20 O ATOM 741 CB ILE A 505 9.860 -5.463 0.402 1.00 1.10 C ATOM 742 CG1 ILE A 505 8.585 -5.822 1.173 1.00 1.49 C ATOM 743 CG2 ILE A 505 9.703 -4.124 -0.303 1.00 1.83 C ATOM 744 CD1 ILE A 505 8.222 -4.824 2.251 1.00 2.19 C ATOM 745 OXT ILE A 505 9.719 -8.691 0.338 1.00 1.58 O ATOM 0 H ILE A 505 8.200 -6.546 -1.225 1.00 0.71 H new ATOM 0 HA ILE A 505 11.065 -6.236 -1.219 1.00 0.85 H new ATOM 0 HB ILE A 505 10.675 -5.385 1.121 1.00 1.10 H new ATOM 0 HG12 ILE A 505 7.756 -5.900 0.470 1.00 1.49 H new ATOM 0 HG13 ILE A 505 8.711 -6.804 1.628 1.00 1.49 H new ATOM 0 HG21 ILE A 505 9.453 -3.355 0.428 1.00 1.83 H new ATOM 0 HG22 ILE A 505 10.637 -3.863 -0.800 1.00 1.83 H new ATOM 0 HG23 ILE A 505 8.906 -4.194 -1.043 1.00 1.83 H new ATOM 0 HD11 ILE A 505 7.309 -5.146 2.752 1.00 2.19 H new ATOM 0 HD12 ILE A 505 9.032 -4.762 2.977 1.00 2.19 H new ATOM 0 HD13 ILE A 505 8.063 -3.844 1.801 1.00 2.19 H new