USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 402 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 25 MET CE :methyl -158:sc= -0.868 (180deg=-1.12) USER MOD Set 1.2: A 40 CYS SG : rot 166:sc= -3.96 USER MOD Set 1.3: A 53 SER OG : rot -27:sc= 0.399 USER MOD Single : A 3 MET CE :methyl 144:sc= -0.0371 (180deg=-0.187) USER MOD Single : A 6 TYR OH : rot -35:sc= -0.715 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0.25 (180deg=0.232) USER MOD Single : A 17 TYR OH : rot 162:sc= 0.401 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.39) USER MOD Single : A 26 GLN : amide:sc= -4.25! C(o=-4.3!,f=-5!) USER MOD Single : A 27 THR OG1 : rot 96:sc= 1.11 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.905 K(o=-0.91,f=-2.1) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 -4.792 11.266 -1.180 1.00 0.00 N ATOM 16 CA VAL A 2 -5.430 10.150 -0.492 1.00 0.00 C ATOM 17 C VAL A 2 -4.409 9.080 -0.119 1.00 0.00 C ATOM 18 O VAL A 2 -3.700 8.560 -0.979 1.00 0.00 O ATOM 19 CB VAL A 2 -6.532 9.510 -1.361 1.00 0.00 C ATOM 20 CG1 VAL A 2 -7.240 8.397 -0.603 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.527 10.565 -1.823 1.00 0.00 C ATOM 0 HA VAL A 2 -5.880 10.553 0.415 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.062 9.073 -2.242 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.013 7.960 -1.236 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.518 7.628 -0.328 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.697 8.804 0.299 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.297 10.095 -2.435 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.989 11.034 -0.955 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.008 11.322 -2.411 1.00 0.00 H new ATOM 31 N MET A 3 -4.342 8.752 1.166 1.00 0.00 N ATOM 32 CA MET A 3 -3.411 7.738 1.648 1.00 0.00 C ATOM 33 C MET A 3 -3.980 6.340 1.425 1.00 0.00 C ATOM 34 O MET A 3 -5.191 6.172 1.279 1.00 0.00 O ATOM 35 CB MET A 3 -3.108 7.955 3.130 1.00 0.00 C ATOM 36 CG MET A 3 -2.418 9.277 3.419 1.00 0.00 C ATOM 37 SD MET A 3 -2.760 9.894 5.078 1.00 0.00 S ATOM 38 CE MET A 3 -1.140 10.487 5.558 1.00 0.00 C ATOM 0 H MET A 3 -4.921 9.173 1.893 1.00 0.00 H new ATOM 0 HA MET A 3 -2.482 7.828 1.085 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.040 7.909 3.694 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.479 7.140 3.487 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.342 9.155 3.296 1.00 0.00 H new ATOM 0 HG3 MET A 3 -2.740 10.018 2.687 1.00 0.00 H new ATOM 0 HE1 MET A 3 -1.247 11.388 6.163 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.629 9.719 6.138 1.00 0.00 H new ATOM 0 HE3 MET A 3 -0.557 10.716 4.666 1.00 0.00 H new ATOM 48 N TRP A 4 -3.105 5.340 1.389 1.00 0.00 N ATOM 49 CA TRP A 4 -3.539 3.965 1.170 1.00 0.00 C ATOM 50 C TRP A 4 -2.688 2.972 1.952 1.00 0.00 C ATOM 51 O TRP A 4 -1.489 2.837 1.710 1.00 0.00 O ATOM 52 CB TRP A 4 -3.479 3.625 -0.317 1.00 0.00 C ATOM 53 CG TRP A 4 -4.435 4.423 -1.146 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.314 5.735 -1.503 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.659 3.960 -1.720 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.392 6.116 -2.265 1.00 0.00 N ATOM 57 CE2 TRP A 4 -6.231 5.043 -2.414 1.00 0.00 C ATOM 58 CE3 TRP A 4 -6.326 2.733 -1.717 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -7.440 4.933 -3.096 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -7.524 2.626 -2.394 1.00 0.00 C ATOM 61 CH2 TRP A 4 -8.071 3.719 -3.076 1.00 0.00 C ATOM 0 H TRP A 4 -2.098 5.454 1.508 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.566 3.887 1.526 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.465 3.794 -0.680 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.692 2.564 -0.449 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.492 6.379 -1.227 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.543 7.046 -2.656 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.912 1.883 -1.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.864 5.776 -3.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.049 1.682 -2.398 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.010 3.602 -3.597 1.00 0.00 H new ATOM 72 N GLU A 5 -3.325 2.263 2.877 1.00 0.00 N ATOM 73 CA GLU A 5 -2.638 1.263 3.684 1.00 0.00 C ATOM 74 C GLU A 5 -2.182 0.103 2.812 1.00 0.00 C ATOM 75 O GLU A 5 -2.536 0.026 1.636 1.00 0.00 O ATOM 76 CB GLU A 5 -3.560 0.755 4.795 1.00 0.00 C ATOM 77 CG GLU A 5 -3.110 1.155 6.190 1.00 0.00 C ATOM 78 CD GLU A 5 -4.275 1.418 7.124 1.00 0.00 C ATOM 79 OE1 GLU A 5 -5.366 0.864 6.881 1.00 0.00 O ATOM 80 OE2 GLU A 5 -4.093 2.178 8.099 1.00 0.00 O ATOM 0 H GLU A 5 -4.318 2.363 3.087 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.762 1.725 4.138 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.566 1.137 4.624 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.618 -0.332 4.739 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.486 0.365 6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.491 2.050 6.126 1.00 0.00 H new ATOM 87 N TYR A 6 -1.399 -0.797 3.394 1.00 0.00 N ATOM 88 CA TYR A 6 -0.900 -1.959 2.666 1.00 0.00 C ATOM 89 C TYR A 6 -0.265 -2.977 3.611 1.00 0.00 C ATOM 90 O TYR A 6 0.572 -2.631 4.443 1.00 0.00 O ATOM 91 CB TYR A 6 0.103 -1.528 1.582 1.00 0.00 C ATOM 92 CG TYR A 6 1.550 -1.500 2.035 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.281 -2.675 2.160 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.181 -0.300 2.332 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.601 -2.654 2.569 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.500 -0.271 2.742 1.00 0.00 C ATOM 97 CZ TYR A 6 4.205 -1.449 2.859 1.00 0.00 C ATOM 98 OH TYR A 6 5.519 -1.423 3.267 1.00 0.00 O ATOM 0 H TYR A 6 -1.096 -0.746 4.367 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.750 -2.439 2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.015 -2.207 0.734 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.172 -0.535 1.226 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.810 -3.620 1.934 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.632 0.626 2.241 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.156 -3.576 2.661 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.976 0.671 2.970 1.00 0.00 H new ATOM 0 HH TYR A 6 5.707 -2.214 3.814 1.00 0.00 H new ATOM 108 N LYS A 7 -0.667 -4.235 3.467 1.00 0.00 N ATOM 109 CA LYS A 7 -0.135 -5.312 4.292 1.00 0.00 C ATOM 110 C LYS A 7 0.343 -6.465 3.416 1.00 0.00 C ATOM 111 O LYS A 7 -0.398 -6.958 2.566 1.00 0.00 O ATOM 112 CB LYS A 7 -1.194 -5.806 5.280 1.00 0.00 C ATOM 113 CG LYS A 7 -2.459 -6.321 4.615 1.00 0.00 C ATOM 114 CD LYS A 7 -3.391 -6.969 5.626 1.00 0.00 C ATOM 115 CE LYS A 7 -4.325 -7.968 4.964 1.00 0.00 C ATOM 116 NZ LYS A 7 -5.699 -7.908 5.536 1.00 0.00 N ATOM 0 H LYS A 7 -1.362 -4.534 2.783 1.00 0.00 H new ATOM 0 HA LYS A 7 0.713 -4.924 4.856 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.766 -6.601 5.890 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.455 -4.992 5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.973 -5.497 4.119 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.198 -7.044 3.843 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.803 -7.473 6.393 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.977 -6.199 6.128 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.369 -7.769 3.893 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.925 -8.975 5.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.273 -8.682 5.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.649 -8.005 6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.136 -6.996 5.294 1.00 0.00 H new ATOM 130 N TRP A 8 1.585 -6.890 3.624 1.00 0.00 N ATOM 131 CA TRP A 8 2.156 -7.984 2.846 1.00 0.00 C ATOM 132 C TRP A 8 1.330 -9.251 3.014 1.00 0.00 C ATOM 133 O TRP A 8 0.874 -9.843 2.036 1.00 0.00 O ATOM 134 CB TRP A 8 3.600 -8.245 3.276 1.00 0.00 C ATOM 135 CG TRP A 8 4.486 -7.043 3.150 1.00 0.00 C ATOM 136 CD1 TRP A 8 4.918 -6.234 4.162 1.00 0.00 C ATOM 137 CD2 TRP A 8 5.051 -6.516 1.944 1.00 0.00 C ATOM 138 NE1 TRP A 8 5.716 -5.237 3.660 1.00 0.00 N ATOM 139 CE2 TRP A 8 5.814 -5.388 2.302 1.00 0.00 C ATOM 140 CE3 TRP A 8 4.986 -6.886 0.598 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.507 -4.630 1.362 1.00 0.00 C ATOM 142 CZ3 TRP A 8 5.676 -6.132 -0.334 1.00 0.00 C ATOM 143 CH2 TRP A 8 6.428 -5.016 0.053 1.00 0.00 C ATOM 0 H TRP A 8 2.214 -6.495 4.323 1.00 0.00 H new ATOM 0 HA TRP A 8 2.144 -7.696 1.795 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.607 -8.585 4.312 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.010 -9.054 2.672 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.668 -6.361 5.205 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.163 -4.503 4.209 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.408 -7.745 0.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.086 -3.768 1.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.634 -6.409 -1.377 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.957 -4.448 -0.698 1.00 0.00 H new ATOM 154 N GLU A 9 1.141 -9.660 4.261 1.00 0.00 N ATOM 155 CA GLU A 9 0.368 -10.858 4.566 1.00 0.00 C ATOM 156 C GLU A 9 -1.111 -10.639 4.263 1.00 0.00 C ATOM 157 O GLU A 9 -1.632 -9.537 4.431 1.00 0.00 O ATOM 158 CB GLU A 9 0.552 -11.247 6.035 1.00 0.00 C ATOM 159 CG GLU A 9 1.451 -12.456 6.236 1.00 0.00 C ATOM 160 CD GLU A 9 2.890 -12.072 6.518 1.00 0.00 C ATOM 161 OE1 GLU A 9 3.286 -10.945 6.154 1.00 0.00 O ATOM 162 OE2 GLU A 9 3.621 -12.899 7.101 1.00 0.00 O ATOM 0 H GLU A 9 1.513 -9.179 5.080 1.00 0.00 H new ATOM 0 HA GLU A 9 0.732 -11.670 3.936 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.971 -10.399 6.577 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.425 -11.454 6.472 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.070 -13.054 7.064 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.414 -13.084 5.346 1.00 0.00 H new ATOM 226 N GLU A 15 0.778 -7.490 9.531 1.00 0.00 N ATOM 227 CA GLU A 15 1.283 -6.126 9.598 1.00 0.00 C ATOM 228 C GLU A 15 0.358 -5.171 8.857 1.00 0.00 C ATOM 229 O GLU A 15 -0.176 -5.501 7.799 1.00 0.00 O ATOM 230 CB GLU A 15 2.693 -6.047 9.009 1.00 0.00 C ATOM 231 CG GLU A 15 3.601 -7.187 9.444 1.00 0.00 C ATOM 232 CD GLU A 15 5.071 -6.843 9.313 1.00 0.00 C ATOM 233 OE1 GLU A 15 5.620 -6.218 10.244 1.00 0.00 O ATOM 234 OE2 GLU A 15 5.674 -7.200 8.279 1.00 0.00 O ATOM 0 HA GLU A 15 1.321 -5.831 10.647 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.623 -6.044 7.921 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.147 -5.100 9.302 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.383 -7.445 10.480 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.383 -8.070 8.843 1.00 0.00 H new ATOM 241 N LEU A 16 0.173 -3.989 9.424 1.00 0.00 N ATOM 242 CA LEU A 16 -0.692 -2.982 8.824 1.00 0.00 C ATOM 243 C LEU A 16 0.070 -1.689 8.554 1.00 0.00 C ATOM 244 O LEU A 16 0.116 -0.794 9.398 1.00 0.00 O ATOM 245 CB LEU A 16 -1.891 -2.703 9.733 1.00 0.00 C ATOM 246 CG LEU A 16 -3.248 -2.699 9.027 1.00 0.00 C ATOM 247 CD1 LEU A 16 -3.270 -1.660 7.916 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.564 -4.079 8.472 1.00 0.00 C ATOM 0 H LEU A 16 0.610 -3.702 10.300 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.049 -3.372 7.871 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.911 -3.453 10.523 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.746 -1.736 10.215 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.014 -2.437 9.757 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.243 -1.672 7.426 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.089 -0.672 8.338 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.493 -1.891 7.187 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.533 -4.057 7.973 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.794 -4.369 7.757 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.592 -4.802 9.288 1.00 0.00 H new ATOM 260 N TYR A 17 0.657 -1.595 7.367 1.00 0.00 N ATOM 261 CA TYR A 17 1.407 -0.410 6.974 1.00 0.00 C ATOM 262 C TYR A 17 0.669 0.333 5.864 1.00 0.00 C ATOM 263 O TYR A 17 -0.509 0.081 5.618 1.00 0.00 O ATOM 264 CB TYR A 17 2.813 -0.796 6.505 1.00 0.00 C ATOM 265 CG TYR A 17 3.662 -1.445 7.576 1.00 0.00 C ATOM 266 CD1 TYR A 17 4.121 -0.712 8.663 1.00 0.00 C ATOM 267 CD2 TYR A 17 4.008 -2.787 7.496 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.902 -1.299 9.640 1.00 0.00 C ATOM 269 CE2 TYR A 17 4.788 -3.382 8.470 1.00 0.00 C ATOM 270 CZ TYR A 17 5.232 -2.633 9.538 1.00 0.00 C ATOM 271 OH TYR A 17 6.010 -3.221 10.510 1.00 0.00 O ATOM 0 H TYR A 17 0.627 -2.328 6.658 1.00 0.00 H new ATOM 0 HA TYR A 17 1.498 0.246 7.840 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.728 -1.479 5.660 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.322 0.097 6.144 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.863 0.334 8.746 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.662 -3.376 6.659 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.252 -0.716 10.479 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.048 -4.428 8.394 1.00 0.00 H new ATOM 0 HH TYR A 17 5.917 -4.195 10.458 1.00 0.00 H new ATOM 281 N GLY A 18 1.368 1.239 5.190 1.00 0.00 N ATOM 282 CA GLY A 18 0.764 1.988 4.112 1.00 0.00 C ATOM 283 C GLY A 18 0.081 3.275 4.550 1.00 0.00 C ATOM 284 O GLY A 18 -0.805 3.762 3.846 1.00 0.00 O ATOM 0 H GLY A 18 2.345 1.466 5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.533 2.230 3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.032 1.355 3.610 1.00 0.00 H new ATOM 288 N PRO A 19 0.461 3.879 5.693 1.00 0.00 N ATOM 289 CA PRO A 19 -0.152 5.126 6.147 1.00 0.00 C ATOM 290 C PRO A 19 0.422 6.344 5.423 1.00 0.00 C ATOM 291 O PRO A 19 0.464 7.445 5.974 1.00 0.00 O ATOM 292 CB PRO A 19 0.213 5.165 7.628 1.00 0.00 C ATOM 293 CG PRO A 19 1.534 4.480 7.695 1.00 0.00 C ATOM 294 CD PRO A 19 1.512 3.417 6.625 1.00 0.00 C ATOM 0 HA PRO A 19 -1.224 5.158 5.954 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.276 6.189 7.996 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.533 4.653 8.236 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.347 5.186 7.526 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.694 4.039 8.679 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.478 3.330 6.128 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.277 2.437 7.039 1.00 0.00 H new ATOM 302 N PHE A 20 0.871 6.132 4.189 1.00 0.00 N ATOM 303 CA PHE A 20 1.453 7.196 3.383 1.00 0.00 C ATOM 304 C PHE A 20 0.462 7.688 2.336 1.00 0.00 C ATOM 305 O PHE A 20 -0.582 7.073 2.115 1.00 0.00 O ATOM 306 CB PHE A 20 2.733 6.702 2.701 1.00 0.00 C ATOM 307 CG PHE A 20 3.444 5.618 3.464 1.00 0.00 C ATOM 308 CD1 PHE A 20 3.053 4.293 3.336 1.00 0.00 C ATOM 309 CD2 PHE A 20 4.500 5.922 4.308 1.00 0.00 C ATOM 310 CE1 PHE A 20 3.704 3.294 4.035 1.00 0.00 C ATOM 311 CE2 PHE A 20 5.154 4.926 5.009 1.00 0.00 C ATOM 312 CZ PHE A 20 4.754 3.612 4.872 1.00 0.00 C ATOM 0 H PHE A 20 0.841 5.225 3.724 1.00 0.00 H new ATOM 0 HA PHE A 20 1.698 8.028 4.043 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.485 6.331 1.707 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.411 7.545 2.567 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.231 4.039 2.683 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.816 6.949 4.419 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.391 2.266 3.926 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.977 5.176 5.663 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.263 2.833 5.420 1.00 0.00 H new ATOM 322 N THR A 21 0.797 8.800 1.693 1.00 0.00 N ATOM 323 CA THR A 21 -0.062 9.379 0.665 1.00 0.00 C ATOM 324 C THR A 21 -0.033 8.536 -0.603 1.00 0.00 C ATOM 325 O THR A 21 0.971 7.888 -0.902 1.00 0.00 O ATOM 326 CB THR A 21 0.380 10.809 0.349 1.00 0.00 C ATOM 327 OG1 THR A 21 1.760 10.849 0.033 1.00 0.00 O ATOM 328 CG2 THR A 21 0.142 11.775 1.490 1.00 0.00 C ATOM 0 H THR A 21 1.658 9.320 1.865 1.00 0.00 H new ATOM 0 HA THR A 21 -1.083 9.397 1.046 1.00 0.00 H new ATOM 0 HB THR A 21 -0.229 11.118 -0.501 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.023 11.771 -0.168 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.478 12.771 1.200 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.922 11.805 1.725 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.699 11.446 2.367 1.00 0.00 H new ATOM 336 N SER A 22 -1.133 8.556 -1.355 1.00 0.00 N ATOM 337 CA SER A 22 -1.218 7.797 -2.601 1.00 0.00 C ATOM 338 C SER A 22 0.024 8.043 -3.450 1.00 0.00 C ATOM 339 O SER A 22 0.448 7.182 -4.220 1.00 0.00 O ATOM 340 CB SER A 22 -2.476 8.186 -3.382 1.00 0.00 C ATOM 341 OG SER A 22 -2.349 7.858 -4.755 1.00 0.00 O ATOM 0 H SER A 22 -1.973 9.087 -1.124 1.00 0.00 H new ATOM 0 HA SER A 22 -1.276 6.736 -2.358 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.341 7.673 -2.962 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.657 9.256 -3.276 1.00 0.00 H new ATOM 0 HG SER A 22 -3.167 8.116 -5.230 1.00 0.00 H new ATOM 347 N ALA A 23 0.605 9.226 -3.288 1.00 0.00 N ATOM 348 CA ALA A 23 1.805 9.601 -4.016 1.00 0.00 C ATOM 349 C ALA A 23 2.968 8.694 -3.634 1.00 0.00 C ATOM 350 O ALA A 23 3.689 8.191 -4.496 1.00 0.00 O ATOM 351 CB ALA A 23 2.149 11.053 -3.726 1.00 0.00 C ATOM 0 H ALA A 23 0.259 9.945 -2.653 1.00 0.00 H new ATOM 0 HA ALA A 23 1.620 9.486 -5.084 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.050 11.330 -4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.323 11.692 -4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.321 11.180 -2.657 1.00 0.00 H new ATOM 357 N GLN A 24 3.140 8.486 -2.332 1.00 0.00 N ATOM 358 CA GLN A 24 4.212 7.636 -1.829 1.00 0.00 C ATOM 359 C GLN A 24 3.887 6.166 -2.057 1.00 0.00 C ATOM 360 O GLN A 24 4.776 5.353 -2.307 1.00 0.00 O ATOM 361 CB GLN A 24 4.445 7.898 -0.339 1.00 0.00 C ATOM 362 CG GLN A 24 5.849 7.544 0.124 1.00 0.00 C ATOM 363 CD GLN A 24 6.904 8.472 -0.446 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.740 9.692 -0.449 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.996 7.894 -0.935 1.00 0.00 N ATOM 0 H GLN A 24 2.550 8.895 -1.607 1.00 0.00 H new ATOM 0 HA GLN A 24 5.123 7.877 -2.376 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.256 8.951 -0.129 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.723 7.322 0.241 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.888 7.581 1.213 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.076 6.519 -0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.090 6.879 -0.912 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.741 8.466 -1.334 1.00 0.00 H new ATOM 374 N MET A 25 2.605 5.838 -1.978 1.00 0.00 N ATOM 375 CA MET A 25 2.151 4.469 -2.184 1.00 0.00 C ATOM 376 C MET A 25 2.232 4.097 -3.659 1.00 0.00 C ATOM 377 O MET A 25 2.699 3.014 -4.015 1.00 0.00 O ATOM 378 CB MET A 25 0.716 4.300 -1.682 1.00 0.00 C ATOM 379 CG MET A 25 0.616 4.040 -0.188 1.00 0.00 C ATOM 380 SD MET A 25 1.507 2.558 0.325 1.00 0.00 S ATOM 381 CE MET A 25 0.970 1.384 -0.917 1.00 0.00 C ATOM 0 H MET A 25 1.859 6.503 -1.772 1.00 0.00 H new ATOM 0 HA MET A 25 2.803 3.804 -1.617 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.148 5.198 -1.924 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.249 3.474 -2.217 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.010 4.901 0.353 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.433 3.942 0.090 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.100 0.370 -0.539 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.082 1.553 -1.147 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.565 1.514 -1.821 1.00 0.00 H new ATOM 391 N GLN A 26 1.781 5.009 -4.514 1.00 0.00 N ATOM 392 CA GLN A 26 1.808 4.788 -5.954 1.00 0.00 C ATOM 393 C GLN A 26 3.237 4.567 -6.434 1.00 0.00 C ATOM 394 O GLN A 26 3.495 3.710 -7.279 1.00 0.00 O ATOM 395 CB GLN A 26 1.185 5.980 -6.684 1.00 0.00 C ATOM 396 CG GLN A 26 1.192 5.845 -8.198 1.00 0.00 C ATOM 397 CD GLN A 26 0.615 4.524 -8.669 1.00 0.00 C ATOM 398 OE1 GLN A 26 -0.370 4.032 -8.119 1.00 0.00 O ATOM 399 NE2 GLN A 26 1.228 3.942 -9.692 1.00 0.00 N ATOM 0 H GLN A 26 1.392 5.909 -4.233 1.00 0.00 H new ATOM 0 HA GLN A 26 1.225 3.894 -6.177 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.157 6.105 -6.345 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.724 6.886 -6.407 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.620 6.663 -8.635 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.215 5.941 -8.563 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.042 4.385 -10.118 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.885 3.051 -10.052 1.00 0.00 H new ATOM 408 N THR A 27 4.167 5.343 -5.883 1.00 0.00 N ATOM 409 CA THR A 27 5.573 5.225 -6.250 1.00 0.00 C ATOM 410 C THR A 27 6.095 3.832 -5.923 1.00 0.00 C ATOM 411 O THR A 27 6.670 3.157 -6.776 1.00 0.00 O ATOM 412 CB THR A 27 6.407 6.280 -5.521 1.00 0.00 C ATOM 413 OG1 THR A 27 5.821 7.562 -5.652 1.00 0.00 O ATOM 414 CG2 THR A 27 7.830 6.369 -6.027 1.00 0.00 C ATOM 0 H THR A 27 3.972 6.058 -5.183 1.00 0.00 H new ATOM 0 HA THR A 27 5.660 5.389 -7.324 1.00 0.00 H new ATOM 0 HB THR A 27 6.428 5.963 -4.478 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.264 7.749 -4.867 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.367 7.135 -5.469 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.325 5.407 -5.892 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.824 6.628 -7.086 1.00 0.00 H new ATOM 422 N TRP A 28 5.886 3.404 -4.682 1.00 0.00 N ATOM 423 CA TRP A 28 6.329 2.090 -4.239 1.00 0.00 C ATOM 424 C TRP A 28 5.626 0.988 -5.024 1.00 0.00 C ATOM 425 O TRP A 28 6.252 0.016 -5.447 1.00 0.00 O ATOM 426 CB TRP A 28 6.058 1.922 -2.745 1.00 0.00 C ATOM 427 CG TRP A 28 7.049 2.636 -1.876 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.403 2.693 -2.048 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.762 3.395 -0.697 1.00 0.00 C ATOM 430 NE1 TRP A 28 8.974 3.441 -1.047 1.00 0.00 N ATOM 431 CE2 TRP A 28 7.986 3.883 -0.205 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.586 3.710 -0.011 1.00 0.00 C ATOM 433 CZ2 TRP A 28 8.069 4.668 0.943 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.668 4.490 1.127 1.00 0.00 C ATOM 435 CH2 TRP A 28 6.902 4.961 1.594 1.00 0.00 C ATOM 0 H TRP A 28 5.411 3.951 -3.964 1.00 0.00 H new ATOM 0 HA TRP A 28 7.401 2.010 -4.420 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.057 2.291 -2.521 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.068 0.860 -2.499 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.945 2.219 -2.853 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.970 3.636 -0.947 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.631 3.351 -0.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.019 5.032 1.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.766 4.741 1.665 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.933 5.568 2.487 1.00 0.00 H new ATOM 446 N VAL A 29 4.321 1.149 -5.214 1.00 0.00 N ATOM 447 CA VAL A 29 3.527 0.170 -5.947 1.00 0.00 C ATOM 448 C VAL A 29 3.913 0.141 -7.424 1.00 0.00 C ATOM 449 O VAL A 29 3.866 -0.908 -8.066 1.00 0.00 O ATOM 450 CB VAL A 29 2.020 0.469 -5.816 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.195 -0.530 -6.613 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.603 0.462 -4.353 1.00 0.00 C ATOM 0 H VAL A 29 3.790 1.949 -4.870 1.00 0.00 H new ATOM 0 HA VAL A 29 3.735 -0.806 -5.509 1.00 0.00 H new ATOM 0 HB VAL A 29 1.833 1.462 -6.225 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.136 -0.297 -6.504 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.472 -0.473 -7.666 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.385 -1.537 -6.242 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.537 0.675 -4.278 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.809 -0.517 -3.921 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.164 1.223 -3.811 1.00 0.00 H new ATOM 462 N SER A 30 4.293 1.298 -7.956 1.00 0.00 N ATOM 463 CA SER A 30 4.684 1.401 -9.359 1.00 0.00 C ATOM 464 C SER A 30 6.177 1.137 -9.533 1.00 0.00 C ATOM 465 O SER A 30 6.594 0.482 -10.488 1.00 0.00 O ATOM 466 CB SER A 30 4.333 2.784 -9.909 1.00 0.00 C ATOM 467 OG SER A 30 4.976 3.018 -11.150 1.00 0.00 O ATOM 0 H SER A 30 4.339 2.176 -7.439 1.00 0.00 H new ATOM 0 HA SER A 30 4.133 0.644 -9.917 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.253 2.866 -10.034 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.629 3.550 -9.192 1.00 0.00 H new ATOM 0 HG SER A 30 4.734 3.908 -11.481 1.00 0.00 H new ATOM 473 N GLU A 31 6.978 1.653 -8.606 1.00 0.00 N ATOM 474 CA GLU A 31 8.428 1.475 -8.657 1.00 0.00 C ATOM 475 C GLU A 31 8.795 0.002 -8.822 1.00 0.00 C ATOM 476 O GLU A 31 9.834 -0.328 -9.393 1.00 0.00 O ATOM 477 CB GLU A 31 9.076 2.035 -7.388 1.00 0.00 C ATOM 478 CG GLU A 31 10.588 1.877 -7.354 1.00 0.00 C ATOM 479 CD GLU A 31 11.023 0.557 -6.746 1.00 0.00 C ATOM 480 OE1 GLU A 31 10.190 -0.091 -6.078 1.00 0.00 O ATOM 481 OE2 GLU A 31 12.195 0.171 -6.940 1.00 0.00 O ATOM 0 H GLU A 31 6.649 2.198 -7.809 1.00 0.00 H new ATOM 0 HA GLU A 31 8.804 2.021 -9.522 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.828 3.093 -7.300 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.647 1.534 -6.520 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.980 1.953 -8.368 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.023 2.697 -6.782 1.00 0.00 H new ATOM 488 N GLY A 32 7.937 -0.877 -8.317 1.00 0.00 N ATOM 489 CA GLY A 32 8.190 -2.302 -8.418 1.00 0.00 C ATOM 490 C GLY A 32 8.523 -2.937 -7.081 1.00 0.00 C ATOM 491 O GLY A 32 8.838 -4.125 -7.014 1.00 0.00 O ATOM 0 H GLY A 32 7.071 -0.628 -7.839 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.313 -2.793 -8.840 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.014 -2.472 -9.111 1.00 0.00 H new ATOM 495 N TYR A 33 8.452 -2.147 -6.012 1.00 0.00 N ATOM 496 CA TYR A 33 8.749 -2.643 -4.673 1.00 0.00 C ATOM 497 C TYR A 33 7.889 -3.859 -4.338 1.00 0.00 C ATOM 498 O TYR A 33 8.342 -4.785 -3.666 1.00 0.00 O ATOM 499 CB TYR A 33 8.525 -1.539 -3.637 1.00 0.00 C ATOM 500 CG TYR A 33 9.803 -1.042 -2.998 1.00 0.00 C ATOM 501 CD1 TYR A 33 10.489 -1.821 -2.075 1.00 0.00 C ATOM 502 CD2 TYR A 33 10.323 0.206 -3.318 1.00 0.00 C ATOM 503 CE1 TYR A 33 11.657 -1.372 -1.489 1.00 0.00 C ATOM 504 CE2 TYR A 33 11.491 0.663 -2.736 1.00 0.00 C ATOM 505 CZ TYR A 33 12.153 -0.129 -1.823 1.00 0.00 C ATOM 506 OH TYR A 33 13.316 0.321 -1.242 1.00 0.00 O ATOM 0 H TYR A 33 8.191 -1.162 -6.048 1.00 0.00 H new ATOM 0 HA TYR A 33 9.796 -2.947 -4.648 1.00 0.00 H new ATOM 0 HB2 TYR A 33 8.017 -0.701 -4.115 1.00 0.00 H new ATOM 0 HB3 TYR A 33 7.860 -1.912 -2.858 1.00 0.00 H new ATOM 0 HD1 TYR A 33 10.103 -2.794 -1.811 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.807 0.829 -4.033 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.179 -1.991 -0.774 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.882 1.636 -2.996 1.00 0.00 H new ATOM 0 HH TYR A 33 13.529 1.214 -1.586 1.00 0.00 H new ATOM 516 N PHE A 34 6.648 -3.850 -4.814 1.00 0.00 N ATOM 517 CA PHE A 34 5.728 -4.954 -4.568 1.00 0.00 C ATOM 518 C PHE A 34 5.559 -5.801 -5.827 1.00 0.00 C ATOM 519 O PHE A 34 4.563 -5.676 -6.541 1.00 0.00 O ATOM 520 CB PHE A 34 4.362 -4.435 -4.104 1.00 0.00 C ATOM 521 CG PHE A 34 4.428 -3.236 -3.195 1.00 0.00 C ATOM 522 CD1 PHE A 34 5.528 -3.017 -2.381 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.381 -2.328 -3.156 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.584 -1.916 -1.548 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.432 -1.226 -2.324 1.00 0.00 C ATOM 526 CZ PHE A 34 4.534 -1.020 -1.520 1.00 0.00 C ATOM 0 H PHE A 34 6.257 -3.091 -5.372 1.00 0.00 H new ATOM 0 HA PHE A 34 6.152 -5.573 -3.778 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.767 -4.179 -4.981 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.838 -5.239 -3.587 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.352 -3.715 -2.398 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.516 -2.484 -3.783 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.448 -1.757 -0.920 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.610 -0.526 -2.303 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.575 -0.159 -0.869 1.00 0.00 H new ATOM 536 N PRO A 35 6.535 -6.676 -6.119 1.00 0.00 N ATOM 537 CA PRO A 35 6.492 -7.544 -7.301 1.00 0.00 C ATOM 538 C PRO A 35 5.334 -8.536 -7.252 1.00 0.00 C ATOM 539 O PRO A 35 4.965 -9.121 -8.271 1.00 0.00 O ATOM 540 CB PRO A 35 7.832 -8.286 -7.258 1.00 0.00 C ATOM 541 CG PRO A 35 8.276 -8.200 -5.837 1.00 0.00 C ATOM 542 CD PRO A 35 7.757 -6.887 -5.323 1.00 0.00 C ATOM 0 HA PRO A 35 6.339 -6.971 -8.215 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.719 -9.323 -7.574 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.559 -7.826 -7.927 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.881 -9.032 -5.253 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.363 -8.246 -5.764 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.540 -6.929 -4.256 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.478 -6.083 -5.470 1.00 0.00 H new ATOM 550 N ASP A 36 4.766 -8.726 -6.065 1.00 0.00 N ATOM 551 CA ASP A 36 3.656 -9.651 -5.890 1.00 0.00 C ATOM 552 C ASP A 36 2.373 -8.914 -5.508 1.00 0.00 C ATOM 553 O ASP A 36 1.288 -9.493 -5.527 1.00 0.00 O ATOM 554 CB ASP A 36 4.007 -10.684 -4.818 1.00 0.00 C ATOM 555 CG ASP A 36 2.881 -11.667 -4.560 1.00 0.00 C ATOM 556 OD1 ASP A 36 2.440 -12.330 -5.522 1.00 0.00 O ATOM 557 OD2 ASP A 36 2.441 -11.773 -3.396 1.00 0.00 O ATOM 0 H ASP A 36 5.058 -8.251 -5.211 1.00 0.00 H new ATOM 0 HA ASP A 36 3.482 -10.157 -6.840 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.898 -11.231 -5.125 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.253 -10.169 -3.890 1.00 0.00 H new ATOM 562 N GLY A 37 2.502 -7.637 -5.153 1.00 0.00 N ATOM 563 CA GLY A 37 1.342 -6.858 -4.766 1.00 0.00 C ATOM 564 C GLY A 37 1.081 -6.934 -3.277 1.00 0.00 C ATOM 565 O GLY A 37 1.566 -7.842 -2.603 1.00 0.00 O ATOM 0 H GLY A 37 3.387 -7.131 -5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.490 -5.818 -5.056 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.467 -7.218 -5.307 1.00 0.00 H new ATOM 569 N VAL A 38 0.319 -5.979 -2.760 1.00 0.00 N ATOM 570 CA VAL A 38 0.005 -5.949 -1.340 1.00 0.00 C ATOM 571 C VAL A 38 -1.463 -5.620 -1.106 1.00 0.00 C ATOM 572 O VAL A 38 -2.136 -5.083 -1.984 1.00 0.00 O ATOM 573 CB VAL A 38 0.876 -4.922 -0.594 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.316 -5.402 -0.514 1.00 0.00 C ATOM 575 CG2 VAL A 38 0.804 -3.564 -1.271 1.00 0.00 C ATOM 0 H VAL A 38 -0.091 -5.218 -3.301 1.00 0.00 H new ATOM 0 HA VAL A 38 0.216 -6.945 -0.950 1.00 0.00 H new ATOM 0 HB VAL A 38 0.490 -4.819 0.420 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.917 -4.663 0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.354 -6.352 0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.711 -5.536 -1.521 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.427 -2.853 -0.728 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.162 -3.650 -2.297 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.228 -3.214 -1.275 1.00 0.00 H new ATOM 585 N TYR A 39 -1.951 -5.942 0.086 1.00 0.00 N ATOM 586 CA TYR A 39 -3.335 -5.681 0.442 1.00 0.00 C ATOM 587 C TYR A 39 -3.511 -4.219 0.830 1.00 0.00 C ATOM 588 O TYR A 39 -3.396 -3.859 2.001 1.00 0.00 O ATOM 589 CB TYR A 39 -3.749 -6.592 1.595 1.00 0.00 C ATOM 590 CG TYR A 39 -4.729 -7.669 1.191 1.00 0.00 C ATOM 591 CD1 TYR A 39 -4.504 -8.448 0.062 1.00 0.00 C ATOM 592 CD2 TYR A 39 -5.876 -7.908 1.936 1.00 0.00 C ATOM 593 CE1 TYR A 39 -5.396 -9.433 -0.314 1.00 0.00 C ATOM 594 CE2 TYR A 39 -6.773 -8.893 1.567 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.528 -9.652 0.442 1.00 0.00 C ATOM 596 OH TYR A 39 -7.418 -10.633 0.072 1.00 0.00 O ATOM 0 H TYR A 39 -1.404 -6.386 0.823 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.972 -5.888 -0.418 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.859 -7.061 2.015 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.193 -5.986 2.385 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.617 -8.280 -0.531 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.070 -7.315 2.818 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.208 -10.028 -1.195 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.661 -9.067 2.157 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.161 -10.659 0.711 1.00 0.00 H new ATOM 606 N CYS A 40 -3.770 -3.375 -0.164 1.00 0.00 N ATOM 607 CA CYS A 40 -3.935 -1.948 0.073 1.00 0.00 C ATOM 608 C CYS A 40 -5.394 -1.567 0.289 1.00 0.00 C ATOM 609 O CYS A 40 -6.309 -2.292 -0.099 1.00 0.00 O ATOM 610 CB CYS A 40 -3.358 -1.148 -1.095 1.00 0.00 C ATOM 611 SG CYS A 40 -1.562 -0.950 -1.039 1.00 0.00 S ATOM 0 H CYS A 40 -3.870 -3.656 -1.140 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.391 -1.707 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.629 -1.641 -2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.821 -0.161 -1.110 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.134 -0.541 -2.197 1.00 0.00 H new ATOM 617 N ARG A 41 -5.591 -0.408 0.910 1.00 0.00 N ATOM 618 CA ARG A 41 -6.925 0.108 1.186 1.00 0.00 C ATOM 619 C ARG A 41 -6.835 1.466 1.881 1.00 0.00 C ATOM 620 O ARG A 41 -5.957 1.689 2.714 1.00 0.00 O ATOM 621 CB ARG A 41 -7.725 -0.892 2.036 1.00 0.00 C ATOM 622 CG ARG A 41 -7.428 -0.834 3.532 1.00 0.00 C ATOM 623 CD ARG A 41 -8.648 -0.414 4.342 1.00 0.00 C ATOM 624 NE ARG A 41 -9.469 0.576 3.644 1.00 0.00 N ATOM 625 CZ ARG A 41 -10.703 0.910 4.015 1.00 0.00 C ATOM 626 NH1 ARG A 41 -11.259 0.347 5.080 1.00 0.00 N ATOM 627 NH2 ARG A 41 -11.382 1.812 3.320 1.00 0.00 N ATOM 0 H ARG A 41 -4.835 0.196 1.234 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.450 0.242 0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.789 -0.710 1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.519 -1.900 1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.087 -1.812 3.872 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.614 -0.132 3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.254 -1.293 4.563 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -8.322 -0.003 5.297 1.00 0.00 H new ATOM 0 HE ARG A 41 -9.072 1.037 2.825 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.740 -0.346 5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -12.205 0.607 5.359 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -10.959 2.250 2.502 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.328 2.068 3.604 1.00 0.00 H new ATOM 641 N LYS A 42 -7.741 2.374 1.528 1.00 0.00 N ATOM 642 CA LYS A 42 -7.758 3.706 2.111 1.00 0.00 C ATOM 643 C LYS A 42 -7.743 3.645 3.636 1.00 0.00 C ATOM 644 O LYS A 42 -8.479 2.869 4.245 1.00 0.00 O ATOM 645 CB LYS A 42 -8.993 4.461 1.624 1.00 0.00 C ATOM 646 CG LYS A 42 -9.159 4.448 0.113 1.00 0.00 C ATOM 647 CD LYS A 42 -10.232 5.426 -0.337 1.00 0.00 C ATOM 648 CE LYS A 42 -11.028 4.878 -1.511 1.00 0.00 C ATOM 649 NZ LYS A 42 -12.256 4.166 -1.064 1.00 0.00 N ATOM 0 H LYS A 42 -8.474 2.208 0.838 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.859 4.233 1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.880 4.023 2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.935 5.494 1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.211 4.703 -0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.420 3.442 -0.217 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.905 5.637 0.494 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.769 6.371 -0.620 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.304 5.696 -2.176 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.402 4.196 -2.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.771 3.807 -1.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.991 3.370 -0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.865 4.823 -0.536 1.00 0.00 H new ATOM 663 N LEU A 43 -6.896 4.468 4.242 1.00 0.00 N ATOM 664 CA LEU A 43 -6.773 4.511 5.695 1.00 0.00 C ATOM 665 C LEU A 43 -8.100 4.885 6.349 1.00 0.00 C ATOM 666 O LEU A 43 -8.407 4.434 7.452 1.00 0.00 O ATOM 667 CB LEU A 43 -5.693 5.511 6.108 1.00 0.00 C ATOM 668 CG LEU A 43 -4.406 5.460 5.283 1.00 0.00 C ATOM 669 CD1 LEU A 43 -3.428 6.513 5.767 1.00 0.00 C ATOM 670 CD2 LEU A 43 -3.775 4.077 5.355 1.00 0.00 C ATOM 0 H LEU A 43 -6.282 5.117 3.749 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.490 3.515 6.035 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.108 6.517 6.042 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.442 5.338 7.154 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.657 5.668 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.517 6.465 5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.877 7.501 5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.186 6.331 6.814 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.861 4.063 4.761 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.538 3.839 6.392 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.474 3.338 4.963 1.00 0.00 H new ATOM 753 N PHE A 50 -10.270 -4.681 2.396 1.00 0.00 N ATOM 754 CA PHE A 50 -8.945 -4.518 1.800 1.00 0.00 C ATOM 755 C PHE A 50 -8.976 -4.806 0.300 1.00 0.00 C ATOM 756 O PHE A 50 -9.892 -5.464 -0.195 1.00 0.00 O ATOM 757 CB PHE A 50 -7.938 -5.444 2.486 1.00 0.00 C ATOM 758 CG PHE A 50 -7.073 -4.748 3.499 1.00 0.00 C ATOM 759 CD1 PHE A 50 -5.991 -3.981 3.094 1.00 0.00 C ATOM 760 CD2 PHE A 50 -7.341 -4.860 4.854 1.00 0.00 C ATOM 761 CE1 PHE A 50 -5.194 -3.339 4.023 1.00 0.00 C ATOM 762 CE2 PHE A 50 -6.547 -4.220 5.787 1.00 0.00 C ATOM 763 CZ PHE A 50 -5.472 -3.460 5.370 1.00 0.00 C ATOM 0 HA PHE A 50 -8.638 -3.482 1.944 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.478 -6.254 2.977 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.301 -5.899 1.728 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.769 -3.884 2.042 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -8.180 -5.454 5.185 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.355 -2.743 3.696 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -6.767 -4.314 6.840 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.849 -2.961 6.097 1.00 0.00 H new ATOM 773 N TYR A 51 -7.975 -4.308 -0.418 1.00 0.00 N ATOM 774 CA TYR A 51 -7.898 -4.513 -1.860 1.00 0.00 C ATOM 775 C TYR A 51 -6.448 -4.529 -2.334 1.00 0.00 C ATOM 776 O TYR A 51 -5.670 -3.630 -2.016 1.00 0.00 O ATOM 777 CB TYR A 51 -8.676 -3.416 -2.591 1.00 0.00 C ATOM 778 CG TYR A 51 -9.664 -3.946 -3.605 1.00 0.00 C ATOM 779 CD1 TYR A 51 -10.899 -4.440 -3.207 1.00 0.00 C ATOM 780 CD2 TYR A 51 -9.360 -3.953 -4.961 1.00 0.00 C ATOM 781 CE1 TYR A 51 -11.804 -4.926 -4.131 1.00 0.00 C ATOM 782 CE2 TYR A 51 -10.260 -4.436 -5.890 1.00 0.00 C ATOM 783 CZ TYR A 51 -11.480 -4.922 -5.471 1.00 0.00 C ATOM 784 OH TYR A 51 -12.379 -5.404 -6.394 1.00 0.00 O ATOM 0 H TYR A 51 -7.208 -3.761 -0.027 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.343 -5.481 -2.089 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.210 -2.811 -1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.970 -2.756 -3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -11.156 -4.444 -2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -8.405 -3.575 -5.293 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -12.761 -5.307 -3.805 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -10.009 -4.433 -6.940 1.00 0.00 H new ATOM 0 HH TYR A 51 -11.997 -5.329 -7.293 1.00 0.00 H new ATOM 794 N ASN A 52 -6.092 -5.554 -3.100 1.00 0.00 N ATOM 795 CA ASN A 52 -4.735 -5.681 -3.620 1.00 0.00 C ATOM 796 C ASN A 52 -4.319 -4.421 -4.372 1.00 0.00 C ATOM 797 O ASN A 52 -4.997 -3.990 -5.304 1.00 0.00 O ATOM 798 CB ASN A 52 -4.634 -6.896 -4.544 1.00 0.00 C ATOM 799 CG ASN A 52 -3.210 -7.169 -4.987 1.00 0.00 C ATOM 800 OD1 ASN A 52 -2.934 -7.315 -6.178 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.296 -7.241 -4.026 1.00 0.00 N ATOM 0 H ASN A 52 -6.722 -6.308 -3.374 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.060 -5.817 -2.775 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.026 -7.774 -4.030 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.260 -6.735 -5.422 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.321 -7.424 -4.262 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.569 -7.114 -3.052 1.00 0.00 H new ATOM 808 N SER A 53 -3.200 -3.831 -3.959 1.00 0.00 N ATOM 809 CA SER A 53 -2.694 -2.617 -4.595 1.00 0.00 C ATOM 810 C SER A 53 -2.604 -2.792 -6.106 1.00 0.00 C ATOM 811 O SER A 53 -2.827 -1.850 -6.867 1.00 0.00 O ATOM 812 CB SER A 53 -1.320 -2.253 -4.031 1.00 0.00 C ATOM 813 OG SER A 53 -1.166 -0.848 -3.928 1.00 0.00 O ATOM 0 H SER A 53 -2.627 -4.173 -3.188 1.00 0.00 H new ATOM 0 HA SER A 53 -3.393 -1.808 -4.381 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.194 -2.709 -3.049 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.540 -2.661 -4.674 1.00 0.00 H new ATOM 0 HG SER A 53 -1.733 -0.407 -4.594 1.00 0.00 H new ATOM 819 N LYS A 54 -2.279 -4.006 -6.533 1.00 0.00 N ATOM 820 CA LYS A 54 -2.162 -4.312 -7.952 1.00 0.00 C ATOM 821 C LYS A 54 -3.527 -4.288 -8.639 1.00 0.00 C ATOM 822 O LYS A 54 -3.612 -4.325 -9.866 1.00 0.00 O ATOM 823 CB LYS A 54 -1.507 -5.680 -8.144 1.00 0.00 C ATOM 824 CG LYS A 54 -0.551 -5.737 -9.324 1.00 0.00 C ATOM 825 CD LYS A 54 0.650 -6.619 -9.028 1.00 0.00 C ATOM 826 CE LYS A 54 0.258 -8.084 -8.929 1.00 0.00 C ATOM 827 NZ LYS A 54 1.248 -8.971 -9.600 1.00 0.00 N ATOM 0 H LYS A 54 -2.092 -4.796 -5.915 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.537 -3.545 -8.410 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.966 -5.945 -7.236 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.286 -6.430 -8.282 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.076 -6.118 -10.200 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.212 -4.730 -9.568 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.396 -6.494 -9.813 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.113 -6.302 -8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.171 -8.366 -7.880 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.723 -8.228 -9.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.944 -9.961 -9.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.313 -8.719 -10.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.179 -8.853 -9.153 1.00 0.00 H new ATOM 841 N ARG A 55 -4.596 -4.233 -7.844 1.00 0.00 N ATOM 842 CA ARG A 55 -5.949 -4.209 -8.389 1.00 0.00 C ATOM 843 C ARG A 55 -6.611 -2.844 -8.196 1.00 0.00 C ATOM 844 O ARG A 55 -7.774 -2.658 -8.556 1.00 0.00 O ATOM 845 CB ARG A 55 -6.801 -5.300 -7.737 1.00 0.00 C ATOM 846 CG ARG A 55 -7.700 -6.036 -8.717 1.00 0.00 C ATOM 847 CD ARG A 55 -6.985 -7.217 -9.353 1.00 0.00 C ATOM 848 NE ARG A 55 -7.327 -7.368 -10.766 1.00 0.00 N ATOM 849 CZ ARG A 55 -6.700 -8.201 -11.594 1.00 0.00 C ATOM 850 NH1 ARG A 55 -5.703 -8.960 -11.156 1.00 0.00 N ATOM 851 NH2 ARG A 55 -7.072 -8.275 -12.865 1.00 0.00 N ATOM 0 H ARG A 55 -4.550 -4.204 -6.825 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.877 -4.398 -9.460 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.144 -6.020 -7.249 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.417 -4.851 -6.958 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.593 -6.386 -8.200 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.031 -5.348 -9.495 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -5.908 -7.085 -9.253 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.246 -8.130 -8.817 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.090 -6.803 -11.139 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -5.413 -8.907 -10.180 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -5.227 -9.596 -11.796 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -7.838 -7.694 -13.207 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -6.592 -8.913 -13.500 1.00 0.00 H new ATOM 865 N ILE A 56 -5.869 -1.894 -7.637 1.00 0.00 N ATOM 866 CA ILE A 56 -6.395 -0.553 -7.411 1.00 0.00 C ATOM 867 C ILE A 56 -5.891 0.413 -8.479 1.00 0.00 C ATOM 868 O ILE A 56 -4.823 0.211 -9.059 1.00 0.00 O ATOM 869 CB ILE A 56 -6.006 -0.017 -6.017 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.599 -0.908 -4.922 1.00 0.00 C ATOM 871 CG2 ILE A 56 -6.472 1.425 -5.848 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.448 -0.340 -3.527 1.00 0.00 C ATOM 0 H ILE A 56 -4.905 -2.027 -7.333 1.00 0.00 H new ATOM 0 HA ILE A 56 -7.481 -0.623 -7.467 1.00 0.00 H new ATOM 0 HB ILE A 56 -4.920 -0.036 -5.928 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.658 -1.066 -5.128 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -6.118 -1.885 -4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.189 1.785 -4.859 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -6.005 2.050 -6.609 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.556 1.472 -5.955 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.891 -1.026 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.390 -0.208 -3.300 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.954 0.624 -3.470 1.00 0.00 H new ATOM 884 N ASP A 57 -6.665 1.461 -8.733 1.00 0.00 N ATOM 885 CA ASP A 57 -6.297 2.458 -9.729 1.00 0.00 C ATOM 886 C ASP A 57 -6.070 3.817 -9.076 1.00 0.00 C ATOM 887 O ASP A 57 -6.962 4.664 -9.055 1.00 0.00 O ATOM 888 CB ASP A 57 -7.386 2.564 -10.797 1.00 0.00 C ATOM 889 CG ASP A 57 -6.864 3.132 -12.101 1.00 0.00 C ATOM 890 OD1 ASP A 57 -6.292 4.242 -12.079 1.00 0.00 O ATOM 891 OD2 ASP A 57 -7.026 2.466 -13.146 1.00 0.00 O ATOM 0 H ASP A 57 -7.552 1.642 -8.262 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.366 2.143 -10.201 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.810 1.577 -10.978 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.194 3.195 -10.427 1.00 0.00 H new ATOM 896 N PHE A 58 -4.869 4.016 -8.542 1.00 0.00 N ATOM 897 CA PHE A 58 -4.520 5.272 -7.884 1.00 0.00 C ATOM 898 C PHE A 58 -4.711 6.460 -8.824 1.00 0.00 C ATOM 899 O PHE A 58 -4.876 7.595 -8.379 1.00 0.00 O ATOM 900 CB PHE A 58 -3.072 5.227 -7.389 1.00 0.00 C ATOM 901 CG PHE A 58 -2.800 4.120 -6.408 1.00 0.00 C ATOM 902 CD1 PHE A 58 -2.489 2.844 -6.851 1.00 0.00 C ATOM 903 CD2 PHE A 58 -2.853 4.358 -5.044 1.00 0.00 C ATOM 904 CE1 PHE A 58 -2.235 1.826 -5.952 1.00 0.00 C ATOM 905 CE2 PHE A 58 -2.602 3.342 -4.139 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.291 2.075 -4.594 1.00 0.00 C ATOM 0 H PHE A 58 -4.120 3.324 -8.552 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.187 5.400 -7.032 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.408 5.112 -8.246 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.827 6.181 -6.923 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.445 2.643 -7.911 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.093 5.347 -4.683 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.993 0.836 -6.310 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.649 3.539 -3.078 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.092 1.281 -3.890 1.00 0.00 H new ATOM 916 N ASP A 59 -4.683 6.190 -10.125 1.00 0.00 N ATOM 917 CA ASP A 59 -4.849 7.236 -11.128 1.00 0.00 C ATOM 918 C ASP A 59 -6.239 7.867 -11.047 1.00 0.00 C ATOM 919 O ASP A 59 -6.448 8.986 -11.513 1.00 0.00 O ATOM 920 CB ASP A 59 -4.612 6.669 -12.529 1.00 0.00 C ATOM 921 CG ASP A 59 -3.322 7.172 -13.146 1.00 0.00 C ATOM 922 OD1 ASP A 59 -3.008 8.368 -12.971 1.00 0.00 O ATOM 923 OD2 ASP A 59 -2.627 6.370 -13.804 1.00 0.00 O ATOM 0 H ASP A 59 -4.547 5.255 -10.510 1.00 0.00 H new ATOM 0 HA ASP A 59 -4.112 8.013 -10.926 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.587 5.580 -12.478 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -5.449 6.938 -13.173 1.00 0.00 H new ATOM 928 N LEU A 60 -7.186 7.144 -10.454 1.00 0.00 N ATOM 929 CA LEU A 60 -8.547 7.638 -10.318 1.00 0.00 C ATOM 930 C LEU A 60 -8.770 8.260 -8.944 1.00 0.00 C ATOM 931 O LEU A 60 -9.883 8.249 -8.420 1.00 0.00 O ATOM 932 CB LEU A 60 -9.551 6.506 -10.548 1.00 0.00 C ATOM 933 CG LEU A 60 -9.220 5.575 -11.714 1.00 0.00 C ATOM 934 CD1 LEU A 60 -10.279 4.493 -11.852 1.00 0.00 C ATOM 935 CD2 LEU A 60 -9.092 6.367 -13.005 1.00 0.00 C ATOM 0 H LEU A 60 -7.033 6.215 -10.061 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.700 8.409 -11.073 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.620 5.912 -9.637 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.535 6.943 -10.720 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.264 5.092 -11.510 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -10.026 3.840 -12.687 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.322 3.907 -10.934 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.249 4.955 -12.034 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -8.856 5.689 -13.826 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.033 6.877 -13.214 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.295 7.104 -12.902 1.00 0.00 H new ATOM 1067 N PRO B 68 10.041 1.060 2.069 1.00 0.01 N ATOM 1068 CA PRO B 68 8.756 0.868 2.749 1.00 0.00 C ATOM 1069 C PRO B 68 8.876 -0.056 3.958 1.00 0.01 C ATOM 1070 O PRO B 68 9.797 -0.870 4.035 1.00 0.00 O ATOM 1071 CB PRO B 68 7.878 0.230 1.672 1.00 0.01 C ATOM 1072 CG PRO B 68 8.835 -0.477 0.778 1.00 0.01 C ATOM 1073 CD PRO B 68 10.090 0.354 0.773 1.00 0.00 C ATOM 0 HA PRO B 68 8.357 1.803 3.143 1.00 0.00 H new ATOM 0 HB2 PRO B 68 7.157 -0.462 2.107 1.00 0.01 H new ATOM 0 HB3 PRO B 68 7.309 0.983 1.127 1.00 0.01 H new ATOM 0 HG2 PRO B 68 9.036 -1.485 1.141 1.00 0.01 H new ATOM 0 HG3 PRO B 68 8.428 -0.576 -0.229 1.00 0.01 H new ATOM 0 HD2 PRO B 68 10.982 -0.267 0.687 1.00 0.00 H new ATOM 0 HD3 PRO B 68 10.106 1.052 -0.064 1.00 0.00 H new ATOM 1081 N PRO B 69 7.946 0.056 4.921 1.00 0.01 N ATOM 1082 CA PRO B 69 7.958 -0.777 6.128 1.00 0.01 C ATOM 1083 C PRO B 69 7.731 -2.249 5.815 1.00 0.01 C ATOM 1084 O PRO B 69 7.574 -2.636 4.657 1.00 0.01 O ATOM 1085 CB PRO B 69 6.802 -0.229 6.968 1.00 0.01 C ATOM 1086 CG PRO B 69 5.916 0.474 5.999 1.00 0.00 C ATOM 1087 CD PRO B 69 6.813 0.999 4.911 1.00 0.01 C ATOM 0 HA PRO B 69 8.922 -0.734 6.635 1.00 0.01 H new ATOM 0 HB2 PRO B 69 6.270 -1.032 7.477 1.00 0.01 H new ATOM 0 HB3 PRO B 69 7.163 0.453 7.738 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.168 -0.206 5.592 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.377 1.287 6.485 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.309 1.011 3.945 1.00 0.01 H new ATOM 0 HD3 PRO B 69 7.137 2.020 5.114 1.00 0.01 H new ATOM 1095 N GLY B 70 7.712 -3.066 6.861 1.00 0.44 N ATOM 1096 CA GLY B 70 7.502 -4.489 6.687 1.00 0.65 C ATOM 1097 C GLY B 70 8.688 -5.172 6.039 1.00 0.50 C ATOM 1098 O GLY B 70 9.478 -5.827 6.716 1.00 0.56 O ATOM 0 H GLY B 70 7.839 -2.767 7.828 1.00 0.44 H new ATOM 0 HA2 GLY B 70 7.308 -4.946 7.657 1.00 0.65 H new ATOM 0 HA3 GLY B 70 6.614 -4.651 6.075 1.00 0.65 H new