USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 421 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 3 TYR OH : rot 165:sc= 0.00197 USER MOD Set 1.2: A 9 ASN : amide:sc=-0.00966 K(o=-0.0077,f=0.83) USER MOD Single : A 1 GLU N :NH3+ 146:sc= 0.00875 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -1.34 K(o=-1.3,f=-3.7!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -154:sc= -1.23 USER MOD Single : A 25 HIS : no HD1:sc= -10.7! C(o=-11!,f=-8.6!) USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.684! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -5.4! C(o=-5.4!,f=-15!) USER MOD Single : A 33 ASN : amide:sc= -0.279 K(o=-0.28,f=-1.2) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -7.02! C(o=-7!,f=-6.6!) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.254 -14.605 21.097 1.00 0.00 N ATOM 2 CA GLU A 1 8.147 -13.857 20.525 1.00 0.00 C ATOM 3 C GLU A 1 8.434 -13.520 19.060 1.00 0.00 C ATOM 4 O GLU A 1 9.550 -13.131 18.717 1.00 0.00 O ATOM 5 CB GLU A 1 7.865 -12.590 21.334 1.00 0.00 C ATOM 6 CG GLU A 1 6.701 -12.807 22.303 1.00 0.00 C ATOM 7 CD GLU A 1 5.370 -12.887 21.553 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.278 -12.238 20.488 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.474 -13.596 22.060 1.00 0.00 O ATOM 0 H1 GLU A 1 9.364 -14.350 22.099 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.062 -15.624 21.018 1.00 0.00 H new ATOM 0 H3 GLU A 1 10.129 -14.377 20.584 1.00 0.00 H new ATOM 0 HA GLU A 1 7.254 -14.480 20.566 1.00 0.00 H new ATOM 0 HB2 GLU A 1 8.757 -12.303 21.890 1.00 0.00 H new ATOM 0 HB3 GLU A 1 7.632 -11.767 20.658 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.860 -13.726 22.868 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.667 -11.991 23.025 1.00 0.00 H new ATOM 16 N GLU A 2 7.409 -13.681 18.237 1.00 0.00 N ATOM 17 CA GLU A 2 7.538 -13.399 16.817 1.00 0.00 C ATOM 18 C GLU A 2 6.953 -12.022 16.495 1.00 0.00 C ATOM 19 O GLU A 2 5.914 -11.643 17.035 1.00 0.00 O ATOM 20 CB GLU A 2 6.868 -14.489 15.978 1.00 0.00 C ATOM 21 CG GLU A 2 7.522 -14.599 14.599 1.00 0.00 C ATOM 22 CD GLU A 2 6.722 -13.824 13.550 1.00 0.00 C ATOM 23 OE1 GLU A 2 5.501 -14.079 13.466 1.00 0.00 O ATOM 24 OE2 GLU A 2 7.349 -12.995 12.857 1.00 0.00 O ATOM 0 H GLU A 2 6.485 -14.003 18.526 1.00 0.00 H new ATOM 0 HA GLU A 2 8.598 -13.391 16.563 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.938 -15.446 16.495 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.807 -14.265 15.865 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.540 -14.213 14.644 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.591 -15.647 14.308 1.00 0.00 H new ATOM 31 N TYR A 3 7.644 -11.311 15.617 1.00 0.00 N ATOM 32 CA TYR A 3 7.206 -9.985 15.216 1.00 0.00 C ATOM 33 C TYR A 3 5.860 -10.048 14.492 1.00 0.00 C ATOM 34 O TYR A 3 5.386 -11.130 14.149 1.00 0.00 O ATOM 35 CB TYR A 3 8.269 -9.465 14.246 1.00 0.00 C ATOM 36 CG TYR A 3 8.352 -7.939 14.174 1.00 0.00 C ATOM 37 CD1 TYR A 3 8.446 -7.197 15.334 1.00 0.00 C ATOM 38 CD2 TYR A 3 8.333 -7.304 12.949 1.00 0.00 C ATOM 39 CE1 TYR A 3 8.524 -5.761 15.266 1.00 0.00 C ATOM 40 CE2 TYR A 3 8.411 -5.868 12.881 1.00 0.00 C ATOM 41 CZ TYR A 3 8.502 -5.167 14.043 1.00 0.00 C ATOM 42 OH TYR A 3 8.576 -3.811 13.978 1.00 0.00 O ATOM 0 H TYR A 3 8.505 -11.628 15.172 1.00 0.00 H new ATOM 0 HA TYR A 3 7.084 -9.341 16.087 1.00 0.00 H new ATOM 0 HB2 TYR A 3 9.241 -9.858 14.544 1.00 0.00 H new ATOM 0 HB3 TYR A 3 8.059 -9.855 13.250 1.00 0.00 H new ATOM 0 HD1 TYR A 3 8.461 -7.694 16.293 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.260 -7.884 12.041 1.00 0.00 H new ATOM 0 HE1 TYR A 3 8.598 -5.169 16.166 1.00 0.00 H new ATOM 0 HE2 TYR A 3 8.398 -5.359 11.929 1.00 0.00 H new ATOM 0 HH TYR A 3 8.790 -3.539 13.061 1.00 0.00 H new ATOM 52 N VAL A 4 5.282 -8.874 14.282 1.00 0.00 N ATOM 53 CA VAL A 4 3.999 -8.782 13.606 1.00 0.00 C ATOM 54 C VAL A 4 3.943 -7.480 12.805 1.00 0.00 C ATOM 55 O VAL A 4 3.952 -6.392 13.380 1.00 0.00 O ATOM 56 CB VAL A 4 2.862 -8.910 14.621 1.00 0.00 C ATOM 57 CG1 VAL A 4 1.571 -8.293 14.078 1.00 0.00 C ATOM 58 CG2 VAL A 4 2.646 -10.370 15.021 1.00 0.00 C ATOM 0 H VAL A 4 5.679 -7.979 14.568 1.00 0.00 H new ATOM 0 HA VAL A 4 3.879 -9.604 12.900 1.00 0.00 H new ATOM 0 HB VAL A 4 3.147 -8.357 15.516 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.778 -8.397 14.819 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.734 -7.236 13.867 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.280 -8.806 13.161 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.832 -10.433 15.743 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.393 -10.956 14.137 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.559 -10.764 15.468 1.00 0.00 H new ATOM 68 N GLY A 5 3.886 -7.633 11.490 1.00 0.00 N ATOM 69 CA GLY A 5 3.827 -6.482 10.604 1.00 0.00 C ATOM 70 C GLY A 5 2.601 -6.554 9.693 1.00 0.00 C ATOM 71 O GLY A 5 2.599 -7.287 8.705 1.00 0.00 O ATOM 0 H GLY A 5 3.879 -8.536 11.017 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.793 -5.566 11.194 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.732 -6.438 9.999 1.00 0.00 H new ATOM 75 N LEU A 6 1.587 -5.782 10.056 1.00 0.00 N ATOM 76 CA LEU A 6 0.357 -5.749 9.284 1.00 0.00 C ATOM 77 C LEU A 6 0.217 -4.380 8.614 1.00 0.00 C ATOM 78 O LEU A 6 -0.565 -4.219 7.679 1.00 0.00 O ATOM 79 CB LEU A 6 -0.838 -6.129 10.161 1.00 0.00 C ATOM 80 CG LEU A 6 -0.842 -5.549 11.577 1.00 0.00 C ATOM 81 CD1 LEU A 6 -2.249 -5.110 11.986 1.00 0.00 C ATOM 82 CD2 LEU A 6 -0.236 -6.537 12.576 1.00 0.00 C ATOM 0 H LEU A 6 1.593 -5.174 10.875 1.00 0.00 H new ATOM 0 HA LEU A 6 0.388 -6.493 8.488 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.750 -5.810 9.656 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.878 -7.216 10.235 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.213 -4.659 11.583 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.223 -4.702 12.996 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.607 -4.347 11.295 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.920 -5.968 11.958 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.251 -6.100 13.574 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.818 -7.459 12.575 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.793 -6.757 12.292 1.00 0.00 H new ATOM 94 N SER A 7 0.988 -3.428 9.120 1.00 0.00 N ATOM 95 CA SER A 7 0.960 -2.079 8.582 1.00 0.00 C ATOM 96 C SER A 7 2.222 -1.322 9.002 1.00 0.00 C ATOM 97 O SER A 7 2.917 -1.733 9.930 1.00 0.00 O ATOM 98 CB SER A 7 -0.288 -1.326 9.047 1.00 0.00 C ATOM 99 OG SER A 7 -0.359 -1.236 10.467 1.00 0.00 O ATOM 0 H SER A 7 1.635 -3.565 9.896 1.00 0.00 H new ATOM 0 HA SER A 7 0.928 -2.146 7.495 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.286 -0.323 8.620 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.178 -1.831 8.671 1.00 0.00 H new ATOM 0 HG SER A 7 -1.169 -0.747 10.724 1.00 0.00 H new ATOM 105 N ALA A 8 2.480 -0.230 8.298 1.00 0.00 N ATOM 106 CA ALA A 8 3.647 0.588 8.586 1.00 0.00 C ATOM 107 C ALA A 8 4.902 -0.128 8.085 1.00 0.00 C ATOM 108 O ALA A 8 5.386 0.154 6.989 1.00 0.00 O ATOM 109 CB ALA A 8 3.705 0.885 10.086 1.00 0.00 C ATOM 0 H ALA A 8 1.901 0.108 7.529 1.00 0.00 H new ATOM 0 HA ALA A 8 3.583 1.544 8.067 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.580 1.498 10.302 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.804 1.420 10.386 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.773 -0.051 10.640 1.00 0.00 H new ATOM 115 N ASN A 9 5.394 -1.040 8.910 1.00 0.00 N ATOM 116 CA ASN A 9 6.584 -1.798 8.564 1.00 0.00 C ATOM 117 C ASN A 9 6.430 -2.364 7.150 1.00 0.00 C ATOM 118 O ASN A 9 7.371 -2.331 6.359 1.00 0.00 O ATOM 119 CB ASN A 9 6.788 -2.973 9.523 1.00 0.00 C ATOM 120 CG ASN A 9 7.400 -2.502 10.844 1.00 0.00 C ATOM 121 OD1 ASN A 9 8.483 -1.942 10.891 1.00 0.00 O ATOM 122 ND2 ASN A 9 6.648 -2.760 11.910 1.00 0.00 N ATOM 0 H ASN A 9 4.990 -1.271 9.818 1.00 0.00 H new ATOM 0 HA ASN A 9 7.441 -1.127 8.628 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.832 -3.461 9.714 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.438 -3.716 9.061 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.968 -2.485 12.839 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.751 -3.232 11.799 1.00 0.00 H new ATOM 129 N GLN A 10 5.237 -2.869 6.876 1.00 0.00 N ATOM 130 CA GLN A 10 4.947 -3.441 5.572 1.00 0.00 C ATOM 131 C GLN A 10 4.806 -2.333 4.526 1.00 0.00 C ATOM 132 O GLN A 10 5.127 -2.535 3.356 1.00 0.00 O ATOM 133 CB GLN A 10 3.690 -4.311 5.622 1.00 0.00 C ATOM 134 CG GLN A 10 3.830 -5.530 4.707 1.00 0.00 C ATOM 135 CD GLN A 10 2.502 -6.280 4.586 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.612 -5.903 3.842 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.420 -7.361 5.358 1.00 0.00 N ATOM 0 H GLN A 10 4.459 -2.894 7.535 1.00 0.00 H new ATOM 0 HA GLN A 10 5.781 -4.082 5.284 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.511 -4.639 6.646 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.824 -3.722 5.320 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.163 -5.211 3.719 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.595 -6.199 5.101 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.203 -7.620 5.958 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.574 -7.931 5.350 1.00 0.00 H new ATOM 146 N CYS A 11 4.325 -1.187 4.986 1.00 0.00 N ATOM 147 CA CYS A 11 4.137 -0.047 4.105 1.00 0.00 C ATOM 148 C CYS A 11 5.103 1.058 4.537 1.00 0.00 C ATOM 149 O CYS A 11 4.710 2.217 4.662 1.00 0.00 O ATOM 150 CB CYS A 11 2.684 0.433 4.102 1.00 0.00 C ATOM 151 SG CYS A 11 1.445 -0.870 4.442 1.00 0.00 S ATOM 0 H CYS A 11 4.060 -1.024 5.957 1.00 0.00 H new ATOM 0 HA CYS A 11 4.356 -0.338 3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.575 1.222 4.847 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.465 0.878 3.132 1.00 0.00 H new ATOM 156 N ALA A 12 6.348 0.661 4.753 1.00 0.00 N ATOM 157 CA ALA A 12 7.373 1.603 5.168 1.00 0.00 C ATOM 158 C ALA A 12 8.449 1.692 4.083 1.00 0.00 C ATOM 159 O ALA A 12 9.631 1.495 4.359 1.00 0.00 O ATOM 160 CB ALA A 12 7.944 1.174 6.521 1.00 0.00 C ATOM 0 H ALA A 12 6.670 -0.301 4.648 1.00 0.00 H new ATOM 0 HA ALA A 12 6.949 2.599 5.294 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.713 1.881 6.832 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.146 1.156 7.263 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.380 0.179 6.433 1.00 0.00 H new ATOM 166 N VAL A 13 8.000 1.987 2.873 1.00 0.00 N ATOM 167 CA VAL A 13 8.909 2.104 1.745 1.00 0.00 C ATOM 168 C VAL A 13 9.370 3.557 1.616 1.00 0.00 C ATOM 169 O VAL A 13 8.649 4.478 1.999 1.00 0.00 O ATOM 170 CB VAL A 13 8.239 1.575 0.476 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.229 0.777 -0.375 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.007 0.734 0.816 1.00 0.00 C ATOM 0 H VAL A 13 7.018 2.149 2.648 1.00 0.00 H new ATOM 0 HA VAL A 13 9.798 1.494 1.906 1.00 0.00 H new ATOM 0 HB VAL A 13 7.908 2.432 -0.110 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.727 0.412 -1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.062 1.419 -0.662 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.604 -0.069 0.201 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.550 0.370 -0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.304 -0.114 1.433 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.288 1.346 1.361 1.00 0.00 H new ATOM 182 N PRO A 14 10.600 3.723 1.061 1.00 0.00 N ATOM 183 CA PRO A 14 11.166 5.048 0.876 1.00 0.00 C ATOM 184 C PRO A 14 10.502 5.770 -0.298 1.00 0.00 C ATOM 185 O PRO A 14 10.875 6.893 -0.633 1.00 0.00 O ATOM 186 CB PRO A 14 12.653 4.815 0.664 1.00 0.00 C ATOM 187 CG PRO A 14 12.795 3.352 0.276 1.00 0.00 C ATOM 188 CD PRO A 14 11.482 2.656 0.595 1.00 0.00 C ATOM 0 HA PRO A 14 10.996 5.700 1.733 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.043 5.466 -0.119 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.216 5.035 1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.028 3.259 -0.785 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.615 2.889 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.073 2.160 -0.285 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.615 1.890 1.359 1.00 0.00 H new ATOM 196 N ALA A 15 9.527 5.095 -0.891 1.00 0.00 N ATOM 197 CA ALA A 15 8.807 5.658 -2.020 1.00 0.00 C ATOM 198 C ALA A 15 9.563 5.339 -3.312 1.00 0.00 C ATOM 199 O ALA A 15 8.964 5.269 -4.384 1.00 0.00 O ATOM 200 CB ALA A 15 8.621 7.162 -1.809 1.00 0.00 C ATOM 0 H ALA A 15 9.220 4.164 -0.610 1.00 0.00 H new ATOM 0 HA ALA A 15 7.814 5.215 -2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.081 7.584 -2.656 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.053 7.334 -0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.597 7.641 -1.726 1.00 0.00 H new ATOM 206 N LYS A 16 10.866 5.153 -3.166 1.00 0.00 N ATOM 207 CA LYS A 16 11.710 4.844 -4.308 1.00 0.00 C ATOM 208 C LYS A 16 11.747 3.328 -4.513 1.00 0.00 C ATOM 209 O LYS A 16 12.499 2.829 -5.349 1.00 0.00 O ATOM 210 CB LYS A 16 13.093 5.475 -4.139 1.00 0.00 C ATOM 211 CG LYS A 16 13.843 4.846 -2.963 1.00 0.00 C ATOM 212 CD LYS A 16 14.480 3.515 -3.367 1.00 0.00 C ATOM 213 CE LYS A 16 15.943 3.451 -2.924 1.00 0.00 C ATOM 214 NZ LYS A 16 16.302 2.073 -2.518 1.00 0.00 N ATOM 0 H LYS A 16 11.358 5.210 -2.275 1.00 0.00 H new ATOM 0 HA LYS A 16 11.295 5.280 -5.217 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.670 5.345 -5.054 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.990 6.548 -3.977 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.615 5.531 -2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.156 4.687 -2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.924 2.691 -2.919 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.418 3.391 -4.448 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.590 3.777 -3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.108 4.136 -2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.298 2.047 -2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.696 1.775 -1.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.164 1.427 -3.322 1.00 0.00 H new ATOM 228 N ASP A 17 10.926 2.637 -3.736 1.00 0.00 N ATOM 229 CA ASP A 17 10.855 1.189 -3.821 1.00 0.00 C ATOM 230 C ASP A 17 9.391 0.760 -3.936 1.00 0.00 C ATOM 231 O ASP A 17 9.052 -0.388 -3.651 1.00 0.00 O ATOM 232 CB ASP A 17 11.443 0.533 -2.570 1.00 0.00 C ATOM 233 CG ASP A 17 12.629 -0.399 -2.825 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.956 -0.588 -4.017 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.181 -0.903 -1.823 1.00 0.00 O ATOM 0 H ASP A 17 10.304 3.054 -3.044 1.00 0.00 H new ATOM 0 HA ASP A 17 11.426 0.875 -4.695 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.758 1.317 -1.881 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.656 -0.033 -2.071 1.00 0.00 H new ATOM 240 N ARG A 18 8.561 1.705 -4.353 1.00 0.00 N ATOM 241 CA ARG A 18 7.141 1.439 -4.509 1.00 0.00 C ATOM 242 C ARG A 18 6.889 0.635 -5.786 1.00 0.00 C ATOM 243 O ARG A 18 7.461 0.930 -6.833 1.00 0.00 O ATOM 244 CB ARG A 18 6.341 2.742 -4.568 1.00 0.00 C ATOM 245 CG ARG A 18 6.846 3.744 -3.528 1.00 0.00 C ATOM 246 CD ARG A 18 6.170 3.516 -2.174 1.00 0.00 C ATOM 247 NE ARG A 18 5.771 4.812 -1.583 1.00 0.00 N ATOM 248 CZ ARG A 18 5.683 5.042 -0.266 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.965 4.064 0.605 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.312 6.251 0.180 1.00 0.00 N ATOM 0 H ARG A 18 8.845 2.656 -4.588 1.00 0.00 H new ATOM 0 HA ARG A 18 6.814 0.863 -3.643 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.420 3.176 -5.565 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.285 2.533 -4.394 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.926 3.648 -3.420 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.649 4.760 -3.871 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.294 2.879 -2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.851 2.995 -1.501 1.00 0.00 H new ATOM 0 HE ARG A 18 5.549 5.579 -2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.247 3.144 0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.898 4.239 1.608 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.097 6.995 -0.483 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.245 6.426 1.183 1.00 0.00 H new ATOM 264 N VAL A 19 6.030 -0.366 -5.656 1.00 0.00 N ATOM 265 CA VAL A 19 5.695 -1.215 -6.786 1.00 0.00 C ATOM 266 C VAL A 19 4.401 -0.713 -7.430 1.00 0.00 C ATOM 267 O VAL A 19 3.947 -1.263 -8.432 1.00 0.00 O ATOM 268 CB VAL A 19 5.611 -2.676 -6.337 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.123 -3.573 -7.476 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.957 -3.160 -5.796 1.00 0.00 C ATOM 0 H VAL A 19 5.556 -0.608 -4.786 1.00 0.00 H new ATOM 0 HA VAL A 19 6.476 -1.166 -7.544 1.00 0.00 H new ATOM 0 HB VAL A 19 4.883 -2.737 -5.528 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.073 -4.605 -7.130 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.133 -3.249 -7.796 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.816 -3.505 -8.315 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.871 -4.201 -5.484 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.714 -3.077 -6.576 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.247 -2.548 -4.942 1.00 0.00 H new ATOM 280 N ASP A 20 3.842 0.326 -6.826 1.00 0.00 N ATOM 281 CA ASP A 20 2.609 0.909 -7.328 1.00 0.00 C ATOM 282 C ASP A 20 1.590 -0.204 -7.581 1.00 0.00 C ATOM 283 O ASP A 20 1.644 -0.878 -8.609 1.00 0.00 O ATOM 284 CB ASP A 20 2.845 1.644 -8.649 1.00 0.00 C ATOM 285 CG ASP A 20 1.579 1.954 -9.451 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.524 2.123 -8.803 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.696 2.014 -10.694 1.00 0.00 O ATOM 0 H ASP A 20 4.220 0.779 -5.994 1.00 0.00 H new ATOM 0 HA ASP A 20 2.242 1.615 -6.583 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.363 2.580 -8.439 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.511 1.043 -9.268 1.00 0.00 H new ATOM 292 N CYS A 21 0.685 -0.362 -6.626 1.00 0.00 N ATOM 293 CA CYS A 21 -0.345 -1.382 -6.733 1.00 0.00 C ATOM 294 C CYS A 21 -1.344 -0.945 -7.805 1.00 0.00 C ATOM 295 O CYS A 21 -2.039 -1.777 -8.388 1.00 0.00 O ATOM 296 CB CYS A 21 -1.027 -1.639 -5.388 1.00 0.00 C ATOM 297 SG CYS A 21 -1.361 -3.401 -5.022 1.00 0.00 S ATOM 0 H CYS A 21 0.643 0.199 -5.775 1.00 0.00 H new ATOM 0 HA CYS A 21 0.107 -2.330 -7.024 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.401 -1.230 -4.595 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.970 -1.092 -5.364 1.00 0.00 H new ATOM 302 N GLY A 22 -1.386 0.360 -8.034 1.00 0.00 N ATOM 303 CA GLY A 22 -2.289 0.917 -9.026 1.00 0.00 C ATOM 304 C GLY A 22 -3.747 0.751 -8.595 1.00 0.00 C ATOM 305 O GLY A 22 -4.359 -0.286 -8.849 1.00 0.00 O ATOM 0 H GLY A 22 -0.809 1.047 -7.549 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.067 1.974 -9.172 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.131 0.423 -9.985 1.00 0.00 H new ATOM 309 N TYR A 23 -4.262 1.787 -7.950 1.00 0.00 N ATOM 310 CA TYR A 23 -5.637 1.769 -7.481 1.00 0.00 C ATOM 311 C TYR A 23 -6.310 3.125 -7.703 1.00 0.00 C ATOM 312 O TYR A 23 -5.652 4.164 -7.659 1.00 0.00 O ATOM 313 CB TYR A 23 -5.567 1.488 -5.979 1.00 0.00 C ATOM 314 CG TYR A 23 -5.616 0.001 -5.622 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.769 -0.725 -5.842 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.506 -0.615 -5.080 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.815 -2.124 -5.506 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.552 -2.015 -4.743 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.704 -2.700 -4.973 1.00 0.00 C ATOM 320 OH TYR A 23 -5.747 -4.022 -4.656 1.00 0.00 O ATOM 0 H TYR A 23 -3.751 2.645 -7.741 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.216 1.019 -8.020 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.647 1.916 -5.582 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.395 1.997 -5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.637 -0.243 -6.267 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.603 -0.048 -4.909 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.711 -2.703 -5.673 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.691 -2.509 -4.317 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.099 -4.209 -3.945 1.00 0.00 H new ATOM 330 N PRO A 24 -7.648 3.071 -7.943 1.00 0.00 N ATOM 331 CA PRO A 24 -8.417 4.282 -8.171 1.00 0.00 C ATOM 332 C PRO A 24 -8.648 5.040 -6.863 1.00 0.00 C ATOM 333 O PRO A 24 -8.006 6.059 -6.610 1.00 0.00 O ATOM 334 CB PRO A 24 -9.708 3.812 -8.821 1.00 0.00 C ATOM 335 CG PRO A 24 -9.815 2.328 -8.509 1.00 0.00 C ATOM 336 CD PRO A 24 -8.460 1.859 -8.003 1.00 0.00 C ATOM 0 HA PRO A 24 -7.899 4.994 -8.814 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.565 4.357 -8.426 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.689 3.985 -9.897 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.585 2.150 -7.758 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.104 1.770 -9.400 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.544 1.389 -7.023 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.021 1.121 -8.674 1.00 0.00 H new ATOM 344 N HIS A 25 -9.566 4.515 -6.065 1.00 0.00 N ATOM 345 CA HIS A 25 -9.889 5.129 -4.789 1.00 0.00 C ATOM 346 C HIS A 25 -8.967 4.572 -3.703 1.00 0.00 C ATOM 347 O HIS A 25 -9.330 3.632 -2.997 1.00 0.00 O ATOM 348 CB HIS A 25 -11.372 4.947 -4.458 1.00 0.00 C ATOM 349 CG HIS A 25 -11.762 3.522 -4.150 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.003 3.177 -3.644 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.063 2.358 -4.282 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.038 1.862 -3.481 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.835 1.357 -3.877 1.00 0.00 N ATOM 0 H HIS A 25 -10.097 3.670 -6.278 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.718 6.204 -4.846 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.622 5.574 -3.603 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.968 5.302 -5.299 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.053 2.266 -4.653 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.872 1.291 -3.101 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.572 0.372 -3.864 1.00 0.00 H new ATOM 362 N VAL A 26 -7.791 5.175 -3.602 1.00 0.00 N ATOM 363 CA VAL A 26 -6.814 4.751 -2.614 1.00 0.00 C ATOM 364 C VAL A 26 -6.944 5.626 -1.366 1.00 0.00 C ATOM 365 O VAL A 26 -7.053 6.847 -1.469 1.00 0.00 O ATOM 366 CB VAL A 26 -5.410 4.779 -3.221 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.269 3.730 -4.326 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.066 6.175 -3.743 1.00 0.00 C ATOM 0 H VAL A 26 -7.493 5.954 -4.189 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.001 3.721 -2.309 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.699 4.532 -2.432 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.262 3.771 -4.740 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.451 2.738 -3.912 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.994 3.932 -5.114 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.063 6.167 -4.169 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.784 6.464 -4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.106 6.891 -2.922 1.00 0.00 H new ATOM 378 N THR A 27 -6.927 4.969 -0.216 1.00 0.00 N ATOM 379 CA THR A 27 -7.041 5.672 1.050 1.00 0.00 C ATOM 380 C THR A 27 -6.305 4.909 2.153 1.00 0.00 C ATOM 381 O THR A 27 -5.862 3.781 1.942 1.00 0.00 O ATOM 382 CB THR A 27 -8.528 5.880 1.343 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.934 4.661 1.961 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.372 5.950 0.069 1.00 0.00 C ATOM 0 H THR A 27 -6.836 3.956 -0.134 1.00 0.00 H new ATOM 0 HA THR A 27 -6.564 6.651 1.003 1.00 0.00 H new ATOM 0 HB THR A 27 -8.660 6.798 1.917 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.836 4.765 2.329 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.419 6.098 0.334 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.032 6.782 -0.547 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.267 5.019 -0.488 1.00 0.00 H new ATOM 392 N PRO A 28 -6.195 5.571 3.335 1.00 0.00 N ATOM 393 CA PRO A 28 -5.521 4.967 4.472 1.00 0.00 C ATOM 394 C PRO A 28 -6.393 3.888 5.117 1.00 0.00 C ATOM 395 O PRO A 28 -6.424 3.760 6.340 1.00 0.00 O ATOM 396 CB PRO A 28 -5.216 6.124 5.409 1.00 0.00 C ATOM 397 CG PRO A 28 -6.136 7.257 4.985 1.00 0.00 C ATOM 398 CD PRO A 28 -6.708 6.908 3.621 1.00 0.00 C ATOM 0 HA PRO A 28 -4.605 4.448 4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.395 5.843 6.447 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.170 6.422 5.335 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.937 7.390 5.712 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.587 8.198 4.939 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.798 6.920 3.634 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.391 7.624 2.863 1.00 0.00 H new ATOM 406 N LYS A 29 -7.081 3.141 4.267 1.00 0.00 N ATOM 407 CA LYS A 29 -7.952 2.078 4.739 1.00 0.00 C ATOM 408 C LYS A 29 -8.550 1.343 3.537 1.00 0.00 C ATOM 409 O LYS A 29 -8.613 0.115 3.525 1.00 0.00 O ATOM 410 CB LYS A 29 -9.000 2.633 5.705 1.00 0.00 C ATOM 411 CG LYS A 29 -9.476 1.552 6.677 1.00 0.00 C ATOM 412 CD LYS A 29 -10.997 1.391 6.616 1.00 0.00 C ATOM 413 CE LYS A 29 -11.667 2.055 7.821 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.831 2.860 7.388 1.00 0.00 N ATOM 0 H LYS A 29 -7.053 3.251 3.253 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.383 1.345 5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.579 3.469 6.263 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.849 3.021 5.142 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.996 0.604 6.435 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.175 1.812 7.692 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.377 1.833 5.695 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.254 0.332 6.590 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.988 1.293 8.532 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.949 2.692 8.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.274 3.304 8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.516 3.599 6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.522 2.244 6.914 1.00 0.00 H new ATOM 428 N GLU A 30 -8.974 2.127 2.557 1.00 0.00 N ATOM 429 CA GLU A 30 -9.566 1.566 1.354 1.00 0.00 C ATOM 430 C GLU A 30 -8.482 0.947 0.469 1.00 0.00 C ATOM 431 O GLU A 30 -8.700 -0.096 -0.147 1.00 0.00 O ATOM 432 CB GLU A 30 -10.359 2.626 0.587 1.00 0.00 C ATOM 433 CG GLU A 30 -10.963 2.042 -0.691 1.00 0.00 C ATOM 434 CD GLU A 30 -12.408 2.508 -0.879 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.582 3.708 -1.183 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.306 1.655 -0.714 1.00 0.00 O ATOM 0 H GLU A 30 -8.920 3.145 2.571 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.262 0.780 1.648 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.153 3.021 1.221 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.706 3.462 0.336 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.365 2.344 -1.551 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.931 0.953 -0.648 1.00 0.00 H new ATOM 443 N CYS A 31 -7.338 1.614 0.434 1.00 0.00 N ATOM 444 CA CYS A 31 -6.220 1.142 -0.366 1.00 0.00 C ATOM 445 C CYS A 31 -5.588 -0.053 0.351 1.00 0.00 C ATOM 446 O CYS A 31 -4.991 -0.919 -0.287 1.00 0.00 O ATOM 447 CB CYS A 31 -5.203 2.254 -0.628 1.00 0.00 C ATOM 448 SG CYS A 31 -3.501 1.673 -0.968 1.00 0.00 S ATOM 0 H CYS A 31 -7.161 2.478 0.947 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.577 0.829 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.545 2.848 -1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.180 2.917 0.237 1.00 0.00 H new ATOM 453 N ASN A 32 -5.741 -0.061 1.667 1.00 0.00 N ATOM 454 CA ASN A 32 -5.193 -1.136 2.477 1.00 0.00 C ATOM 455 C ASN A 32 -6.271 -2.197 2.706 1.00 0.00 C ATOM 456 O ASN A 32 -6.027 -3.199 3.376 1.00 0.00 O ATOM 457 CB ASN A 32 -4.740 -0.619 3.844 1.00 0.00 C ATOM 458 CG ASN A 32 -4.044 0.737 3.714 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.597 1.703 3.214 1.00 0.00 O ATOM 460 ND2 ASN A 32 -2.802 0.756 4.191 1.00 0.00 N ATOM 0 H ASN A 32 -6.236 0.659 2.192 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.337 -1.554 1.948 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.601 -0.528 4.506 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.061 -1.338 4.302 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.253 1.615 4.151 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.399 -0.088 4.597 1.00 0.00 H new ATOM 467 N ASN A 33 -7.439 -1.941 2.137 1.00 0.00 N ATOM 468 CA ASN A 33 -8.555 -2.862 2.271 1.00 0.00 C ATOM 469 C ASN A 33 -8.688 -3.685 0.988 1.00 0.00 C ATOM 470 O ASN A 33 -8.917 -4.892 1.042 1.00 0.00 O ATOM 471 CB ASN A 33 -9.869 -2.107 2.487 1.00 0.00 C ATOM 472 CG ASN A 33 -11.067 -3.052 2.381 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.978 -4.241 2.639 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.190 -2.459 1.986 1.00 0.00 N ATOM 0 H ASN A 33 -7.637 -1.109 1.582 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.362 -3.503 3.131 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.862 -1.631 3.468 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.962 -1.312 1.747 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.046 -3.004 1.883 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.196 -1.459 1.786 1.00 0.00 H new ATOM 481 N ARG A 34 -8.538 -2.999 -0.135 1.00 0.00 N ATOM 482 CA ARG A 34 -8.639 -3.651 -1.430 1.00 0.00 C ATOM 483 C ARG A 34 -7.635 -4.802 -1.524 1.00 0.00 C ATOM 484 O ARG A 34 -7.875 -5.785 -2.222 1.00 0.00 O ATOM 485 CB ARG A 34 -8.378 -2.662 -2.567 1.00 0.00 C ATOM 486 CG ARG A 34 -9.285 -2.952 -3.765 1.00 0.00 C ATOM 487 CD ARG A 34 -8.944 -4.303 -4.396 1.00 0.00 C ATOM 488 NE ARG A 34 -9.396 -4.332 -5.805 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.655 -4.590 -6.185 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.594 -4.844 -5.264 1.00 0.00 N ATOM 491 NH2 ARG A 34 -10.975 -4.595 -7.486 1.00 0.00 N ATOM 0 H ARG A 34 -8.347 -1.998 -0.175 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.653 -4.039 -1.527 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.549 -1.645 -2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.334 -2.722 -2.874 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.327 -2.948 -3.446 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.176 -2.162 -4.508 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.869 -4.476 -4.347 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.422 -5.106 -3.836 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.706 -4.144 -6.532 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.351 -4.841 -4.273 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.552 -5.040 -5.553 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.260 -4.402 -8.188 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.933 -4.791 -7.775 1.00 0.00 H new ATOM 505 N GLY A 35 -6.530 -4.640 -0.810 1.00 0.00 N ATOM 506 CA GLY A 35 -5.488 -5.653 -0.804 1.00 0.00 C ATOM 507 C GLY A 35 -4.149 -5.065 -1.251 1.00 0.00 C ATOM 508 O GLY A 35 -3.715 -5.286 -2.381 1.00 0.00 O ATOM 0 H GLY A 35 -6.334 -3.823 -0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.389 -6.072 0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.769 -6.472 -1.466 1.00 0.00 H new ATOM 512 N CYS A 36 -3.530 -4.327 -0.341 1.00 0.00 N ATOM 513 CA CYS A 36 -2.248 -3.705 -0.628 1.00 0.00 C ATOM 514 C CYS A 36 -1.916 -2.741 0.514 1.00 0.00 C ATOM 515 O CYS A 36 -2.447 -2.872 1.615 1.00 0.00 O ATOM 516 CB CYS A 36 -2.252 -3.000 -1.986 1.00 0.00 C ATOM 517 SG CYS A 36 -0.943 -3.551 -3.140 1.00 0.00 S ATOM 0 H CYS A 36 -3.892 -4.146 0.595 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.476 -4.471 -0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.222 -3.156 -2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.146 -1.927 -1.823 1.00 0.00 H new ATOM 522 N CYS A 37 -1.039 -1.796 0.211 1.00 0.00 N ATOM 523 CA CYS A 37 -0.630 -0.811 1.198 1.00 0.00 C ATOM 524 C CYS A 37 -0.961 0.581 0.654 1.00 0.00 C ATOM 525 O CYS A 37 -0.979 0.789 -0.558 1.00 0.00 O ATOM 526 CB CYS A 37 0.852 -0.947 1.552 1.00 0.00 C ATOM 527 SG CYS A 37 1.211 -2.106 2.922 1.00 0.00 S ATOM 0 H CYS A 37 -0.600 -1.691 -0.704 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.175 -0.976 2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.394 -1.276 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.240 0.037 1.816 1.00 0.00 H new ATOM 532 N PHE A 38 -1.215 1.497 1.577 1.00 0.00 N ATOM 533 CA PHE A 38 -1.545 2.862 1.205 1.00 0.00 C ATOM 534 C PHE A 38 -0.493 3.842 1.730 1.00 0.00 C ATOM 535 O PHE A 38 0.405 3.454 2.475 1.00 0.00 O ATOM 536 CB PHE A 38 -2.894 3.187 1.849 1.00 0.00 C ATOM 537 CG PHE A 38 -3.318 4.650 1.700 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.887 5.078 0.541 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.126 5.521 2.726 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.281 6.436 0.403 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.519 6.879 2.588 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.088 7.307 1.429 1.00 0.00 C ATOM 0 H PHE A 38 -1.199 1.321 2.581 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.580 2.954 0.119 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.660 2.550 1.405 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.848 2.939 2.909 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.039 4.386 -0.274 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.675 5.180 3.646 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.734 6.776 -0.517 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.366 7.571 3.403 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.387 8.340 1.324 1.00 0.00 H new ATOM 552 N ASP A 39 -0.641 5.094 1.321 1.00 0.00 N ATOM 553 CA ASP A 39 0.284 6.132 1.740 1.00 0.00 C ATOM 554 C ASP A 39 -0.136 7.465 1.118 1.00 0.00 C ATOM 555 O ASP A 39 -0.636 7.500 -0.005 1.00 0.00 O ATOM 556 CB ASP A 39 1.709 5.821 1.275 1.00 0.00 C ATOM 557 CG ASP A 39 2.739 6.912 1.574 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.729 7.920 0.835 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.513 6.714 2.535 1.00 0.00 O ATOM 0 H ASP A 39 -1.388 5.412 0.704 1.00 0.00 H new ATOM 0 HA ASP A 39 0.263 6.183 2.829 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.035 4.895 1.748 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.693 5.642 0.200 1.00 0.00 H new ATOM 564 N SER A 40 0.084 8.530 1.875 1.00 0.00 N ATOM 565 CA SER A 40 -0.266 9.862 1.411 1.00 0.00 C ATOM 566 C SER A 40 0.881 10.834 1.699 1.00 0.00 C ATOM 567 O SER A 40 0.702 12.049 1.628 1.00 0.00 O ATOM 568 CB SER A 40 -1.556 10.354 2.071 1.00 0.00 C ATOM 569 OG SER A 40 -1.373 10.639 3.455 1.00 0.00 O ATOM 0 H SER A 40 0.500 8.498 2.806 1.00 0.00 H new ATOM 0 HA SER A 40 -0.435 9.816 0.335 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.906 11.251 1.559 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.333 9.598 1.956 1.00 0.00 H new ATOM 0 HG SER A 40 -2.219 10.952 3.839 1.00 0.00 H new ATOM 575 N ARG A 41 2.033 10.262 2.018 1.00 0.00 N ATOM 576 CA ARG A 41 3.208 11.063 2.316 1.00 0.00 C ATOM 577 C ARG A 41 3.535 11.985 1.140 1.00 0.00 C ATOM 578 O ARG A 41 3.670 13.195 1.314 1.00 0.00 O ATOM 579 CB ARG A 41 4.419 10.175 2.611 1.00 0.00 C ATOM 580 CG ARG A 41 5.295 10.789 3.705 1.00 0.00 C ATOM 581 CD ARG A 41 6.771 10.456 3.476 1.00 0.00 C ATOM 582 NE ARG A 41 7.079 9.117 4.024 1.00 0.00 N ATOM 583 CZ ARG A 41 8.317 8.684 4.298 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.371 9.482 4.077 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.502 7.453 4.794 1.00 0.00 N ATOM 0 H ARG A 41 2.178 9.254 2.077 1.00 0.00 H new ATOM 0 HA ARG A 41 2.986 11.661 3.200 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.082 9.186 2.922 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.006 10.041 1.702 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.160 11.871 3.720 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.981 10.416 4.680 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.997 10.482 2.410 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.400 11.207 3.954 1.00 0.00 H new ATOM 0 HE ARG A 41 6.300 8.484 4.205 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.231 10.419 3.700 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.313 9.152 4.286 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.700 6.845 4.963 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.445 7.124 5.003 1.00 0.00 H new ATOM 599 N ILE A 42 3.653 11.378 -0.032 1.00 0.00 N ATOM 600 CA ILE A 42 3.962 12.129 -1.236 1.00 0.00 C ATOM 601 C ILE A 42 3.149 11.568 -2.405 1.00 0.00 C ATOM 602 O ILE A 42 3.052 10.353 -2.571 1.00 0.00 O ATOM 603 CB ILE A 42 5.471 12.143 -1.487 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.156 10.973 -0.778 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.081 13.489 -1.091 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.633 9.633 -1.300 1.00 0.00 C ATOM 0 H ILE A 42 3.540 10.374 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 42 3.673 13.173 -1.118 1.00 0.00 H new ATOM 0 HB ILE A 42 5.640 12.015 -2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.234 11.031 -0.931 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.982 11.042 0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.154 13.472 -1.280 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.622 14.284 -1.679 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.902 13.672 -0.032 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.136 8.818 -0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.559 9.568 -1.124 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.830 9.557 -2.369 1.00 0.00 H new ATOM 618 N PRO A 43 2.571 12.504 -3.205 1.00 0.00 N ATOM 619 CA PRO A 43 1.770 12.115 -4.353 1.00 0.00 C ATOM 620 C PRO A 43 2.657 11.630 -5.501 1.00 0.00 C ATOM 621 O PRO A 43 2.303 10.688 -6.208 1.00 0.00 O ATOM 622 CB PRO A 43 0.963 13.354 -4.707 1.00 0.00 C ATOM 623 CG PRO A 43 1.678 14.520 -4.044 1.00 0.00 C ATOM 624 CD PRO A 43 2.665 13.951 -3.038 1.00 0.00 C ATOM 0 HA PRO A 43 1.110 11.274 -4.141 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.911 13.491 -5.787 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.062 13.269 -4.347 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.197 15.123 -4.789 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.962 15.175 -3.548 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.677 14.307 -3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.411 14.250 -2.021 1.00 0.00 H new ATOM 632 N GLY A 44 3.792 12.297 -5.652 1.00 0.00 N ATOM 633 CA GLY A 44 4.732 11.945 -6.703 1.00 0.00 C ATOM 634 C GLY A 44 4.828 10.427 -6.868 1.00 0.00 C ATOM 635 O GLY A 44 4.858 9.922 -7.990 1.00 0.00 O ATOM 0 H GLY A 44 4.082 13.079 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.417 12.397 -7.643 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.715 12.352 -6.467 1.00 0.00 H new ATOM 639 N VAL A 45 4.872 9.742 -5.735 1.00 0.00 N ATOM 640 CA VAL A 45 4.964 8.292 -5.740 1.00 0.00 C ATOM 641 C VAL A 45 3.555 7.697 -5.708 1.00 0.00 C ATOM 642 O VAL A 45 2.576 8.418 -5.522 1.00 0.00 O ATOM 643 CB VAL A 45 5.840 7.819 -4.579 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.918 8.853 -4.248 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.991 7.499 -3.347 1.00 0.00 C ATOM 0 H VAL A 45 4.846 10.164 -4.807 1.00 0.00 H new ATOM 0 HA VAL A 45 5.444 7.942 -6.654 1.00 0.00 H new ATOM 0 HB VAL A 45 6.340 6.902 -4.889 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.527 8.492 -3.419 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.551 9.011 -5.121 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.445 9.794 -3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.638 7.165 -2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.451 8.393 -3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.279 6.711 -3.591 1.00 0.00 H new ATOM 655 N PRO A 46 3.495 6.351 -5.897 1.00 0.00 N ATOM 656 CA PRO A 46 2.223 5.650 -5.891 1.00 0.00 C ATOM 657 C PRO A 46 1.681 5.509 -4.467 1.00 0.00 C ATOM 658 O PRO A 46 2.013 4.555 -3.764 1.00 0.00 O ATOM 659 CB PRO A 46 2.507 4.312 -6.553 1.00 0.00 C ATOM 660 CG PRO A 46 4.014 4.125 -6.485 1.00 0.00 C ATOM 661 CD PRO A 46 4.634 5.465 -6.120 1.00 0.00 C ATOM 0 HA PRO A 46 1.444 6.189 -6.431 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.989 3.503 -6.037 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.159 4.306 -7.586 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.272 3.370 -5.742 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.399 3.774 -7.443 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.254 5.385 -5.227 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.274 5.836 -6.920 1.00 0.00 H new ATOM 669 N TRP A 47 0.856 6.473 -4.084 1.00 0.00 N ATOM 670 CA TRP A 47 0.265 6.468 -2.756 1.00 0.00 C ATOM 671 C TRP A 47 0.036 5.012 -2.346 1.00 0.00 C ATOM 672 O TRP A 47 0.480 4.586 -1.281 1.00 0.00 O ATOM 673 CB TRP A 47 -1.014 7.307 -2.722 1.00 0.00 C ATOM 674 CG TRP A 47 -0.785 8.776 -2.363 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.310 9.518 -2.580 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.722 9.658 -1.709 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.147 10.808 -2.116 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.128 10.895 -1.570 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.029 9.417 -1.250 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.765 11.989 -0.972 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.653 10.520 -0.656 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.068 11.773 -0.508 1.00 0.00 C ATOM 0 H TRP A 47 0.583 7.262 -4.670 1.00 0.00 H new ATOM 0 HA TRP A 47 0.936 6.932 -2.033 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.498 7.253 -3.697 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.704 6.870 -2.000 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.207 9.153 -3.058 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.836 11.559 -2.165 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.513 8.457 -1.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.277 12.948 -0.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.659 10.389 -0.287 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.616 12.576 -0.037 1.00 0.00 H new ATOM 693 N CYS A 48 -0.657 4.288 -3.213 1.00 0.00 N ATOM 694 CA CYS A 48 -0.951 2.889 -2.954 1.00 0.00 C ATOM 695 C CYS A 48 0.133 2.039 -3.620 1.00 0.00 C ATOM 696 O CYS A 48 0.206 1.969 -4.846 1.00 0.00 O ATOM 697 CB CYS A 48 -2.352 2.507 -3.435 1.00 0.00 C ATOM 698 SG CYS A 48 -3.059 1.020 -2.636 1.00 0.00 S ATOM 0 H CYS A 48 -1.023 4.644 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.945 2.706 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.022 3.349 -3.262 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.319 2.342 -4.512 1.00 0.00 H new ATOM 703 N PHE A 49 0.949 1.415 -2.783 1.00 0.00 N ATOM 704 CA PHE A 49 2.026 0.573 -3.276 1.00 0.00 C ATOM 705 C PHE A 49 2.025 -0.785 -2.573 1.00 0.00 C ATOM 706 O PHE A 49 1.416 -0.941 -1.515 1.00 0.00 O ATOM 707 CB PHE A 49 3.337 1.296 -2.962 1.00 0.00 C ATOM 708 CG PHE A 49 3.416 1.855 -1.540 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.551 1.009 -0.483 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.350 3.197 -1.332 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.623 1.528 0.836 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.422 3.716 -0.012 1.00 0.00 C ATOM 713 CZ PHE A 49 3.558 2.870 1.044 1.00 0.00 C ATOM 0 H PHE A 49 0.886 1.476 -1.767 1.00 0.00 H new ATOM 0 HA PHE A 49 1.903 0.398 -4.345 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.166 0.606 -3.116 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.467 2.114 -3.670 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.603 -0.057 -0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.243 3.869 -2.171 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.729 0.856 1.675 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.369 4.782 0.153 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.614 3.264 2.048 1.00 0.00 H new ATOM 723 N LYS A 50 2.713 -1.735 -3.188 1.00 0.00 N ATOM 724 CA LYS A 50 2.800 -3.076 -2.635 1.00 0.00 C ATOM 725 C LYS A 50 3.563 -3.027 -1.310 1.00 0.00 C ATOM 726 O LYS A 50 4.200 -2.024 -0.992 1.00 0.00 O ATOM 727 CB LYS A 50 3.404 -4.040 -3.658 1.00 0.00 C ATOM 728 CG LYS A 50 2.663 -3.957 -4.994 1.00 0.00 C ATOM 729 CD LYS A 50 3.031 -5.135 -5.899 1.00 0.00 C ATOM 730 CE LYS A 50 2.139 -6.344 -5.612 1.00 0.00 C ATOM 731 NZ LYS A 50 2.077 -7.234 -6.794 1.00 0.00 N ATOM 0 H LYS A 50 3.216 -1.603 -4.065 1.00 0.00 H new ATOM 0 HA LYS A 50 1.805 -3.464 -2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.458 -3.804 -3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.357 -5.059 -3.275 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.587 -3.951 -4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.909 -3.020 -5.493 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.928 -4.842 -6.944 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.076 -5.404 -5.745 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.527 -6.894 -4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.136 -6.009 -5.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.468 -8.050 -6.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.686 -6.710 -7.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.034 -7.568 -7.028 1.00 0.00 H new ATOM 745 N PRO A 51 3.470 -4.153 -0.552 1.00 0.00 N ATOM 746 CA PRO A 51 4.144 -4.248 0.732 1.00 0.00 C ATOM 747 C PRO A 51 5.649 -4.455 0.547 1.00 0.00 C ATOM 748 O PRO A 51 6.073 -5.417 -0.091 1.00 0.00 O ATOM 749 CB PRO A 51 3.469 -5.408 1.446 1.00 0.00 C ATOM 750 CG PRO A 51 2.765 -6.211 0.364 1.00 0.00 C ATOM 751 CD PRO A 51 2.724 -5.360 -0.895 1.00 0.00 C ATOM 0 HA PRO A 51 4.061 -3.333 1.319 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.200 -6.021 1.974 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.758 -5.048 2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.294 -7.145 0.176 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.756 -6.475 0.680 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.178 -5.880 -1.739 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.699 -5.124 -1.180 1.00 0.00 H new ATOM 759 N LEU A 52 6.414 -3.536 1.118 1.00 0.00 N ATOM 760 CA LEU A 52 7.863 -3.605 1.024 1.00 0.00 C ATOM 761 C LEU A 52 8.302 -5.070 1.060 1.00 0.00 C ATOM 762 O LEU A 52 7.908 -5.819 1.953 1.00 0.00 O ATOM 763 CB LEU A 52 8.511 -2.742 2.108 1.00 0.00 C ATOM 764 CG LEU A 52 10.023 -2.905 2.280 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.590 -1.822 3.200 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.371 -4.312 2.769 1.00 0.00 C ATOM 0 H LEU A 52 6.058 -2.740 1.647 1.00 0.00 H new ATOM 0 HA LEU A 52 8.204 -3.193 0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.301 -1.696 1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.031 -2.968 3.060 1.00 0.00 H new ATOM 0 HG LEU A 52 10.493 -2.778 1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.666 -1.961 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.391 -0.840 2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.117 -1.893 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.451 -4.401 2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.889 -4.493 3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.021 -5.046 2.043 1.00 0.00 H new ATOM 778 N GLN A 53 9.113 -5.436 0.078 1.00 0.00 N ATOM 779 CA GLN A 53 9.610 -6.798 -0.014 1.00 0.00 C ATOM 780 C GLN A 53 10.549 -7.100 1.155 1.00 0.00 C ATOM 781 O GLN A 53 11.717 -7.426 0.950 1.00 0.00 O ATOM 782 CB GLN A 53 10.309 -7.037 -1.354 1.00 0.00 C ATOM 783 CG GLN A 53 11.136 -5.817 -1.767 1.00 0.00 C ATOM 784 CD GLN A 53 12.056 -5.368 -0.629 1.00 0.00 C ATOM 785 OE1 GLN A 53 13.032 -6.018 -0.293 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.691 -4.224 -0.058 1.00 0.00 N ATOM 0 H GLN A 53 9.438 -4.813 -0.661 1.00 0.00 H new ATOM 0 HA GLN A 53 8.761 -7.479 0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.956 -7.911 -1.280 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.566 -7.254 -2.122 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.732 -6.058 -2.648 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.471 -5.000 -2.046 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.862 -3.731 -0.389 1.00 0.00 H new ATOM 0 HE22 GLN A 53 12.240 -3.840 0.711 1.00 0.00 H new ATOM 795 N GLU A 54 10.003 -6.982 2.357 1.00 0.00 N ATOM 796 CA GLU A 54 10.777 -7.239 3.559 1.00 0.00 C ATOM 797 C GLU A 54 11.716 -8.427 3.342 1.00 0.00 C ATOM 798 O GLU A 54 11.264 -9.546 3.106 1.00 0.00 O ATOM 799 CB GLU A 54 9.860 -7.477 4.761 1.00 0.00 C ATOM 800 CG GLU A 54 9.421 -8.941 4.834 1.00 0.00 C ATOM 801 CD GLU A 54 8.265 -9.118 5.820 1.00 0.00 C ATOM 802 OE1 GLU A 54 7.204 -8.507 5.567 1.00 0.00 O ATOM 803 OE2 GLU A 54 8.468 -9.860 6.805 1.00 0.00 O ATOM 0 H GLU A 54 9.034 -6.712 2.524 1.00 0.00 H new ATOM 0 HA GLU A 54 11.382 -6.358 3.774 1.00 0.00 H new ATOM 0 HB2 GLU A 54 10.380 -7.203 5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.983 -6.834 4.687 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.116 -9.283 3.845 1.00 0.00 H new ATOM 0 HG3 GLU A 54 10.263 -9.562 5.140 1.00 0.00 H new ATOM 810 N ALA A 55 13.008 -8.143 3.430 1.00 0.00 N ATOM 811 CA ALA A 55 14.015 -9.174 3.246 1.00 0.00 C ATOM 812 C ALA A 55 15.302 -8.757 3.961 1.00 0.00 C ATOM 813 O ALA A 55 16.084 -7.971 3.430 1.00 0.00 O ATOM 814 CB ALA A 55 14.230 -9.417 1.751 1.00 0.00 C ATOM 0 H ALA A 55 13.380 -7.214 3.626 1.00 0.00 H new ATOM 0 HA ALA A 55 13.685 -10.116 3.685 1.00 0.00 H new ATOM 0 HB1 ALA A 55 14.986 -10.190 1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 55 13.293 -9.740 1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 55 14.565 -8.494 1.277 1.00 0.00 H new ATOM 820 N GLU A 56 15.482 -9.303 5.155 1.00 0.00 N ATOM 821 CA GLU A 56 16.661 -8.998 5.947 1.00 0.00 C ATOM 822 C GLU A 56 16.600 -7.555 6.454 1.00 0.00 C ATOM 823 O GLU A 56 16.602 -7.317 7.661 1.00 0.00 O ATOM 824 CB GLU A 56 17.940 -9.243 5.145 1.00 0.00 C ATOM 825 CG GLU A 56 19.060 -9.767 6.046 1.00 0.00 C ATOM 826 CD GLU A 56 19.160 -11.291 5.967 1.00 0.00 C ATOM 827 OE1 GLU A 56 19.725 -11.772 4.961 1.00 0.00 O ATOM 828 OE2 GLU A 56 18.669 -11.942 6.914 1.00 0.00 O ATOM 0 H GLU A 56 14.831 -9.955 5.593 1.00 0.00 H new ATOM 0 HA GLU A 56 16.679 -9.666 6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 56 17.743 -9.961 4.349 1.00 0.00 H new ATOM 0 HB3 GLU A 56 18.257 -8.316 4.667 1.00 0.00 H new ATOM 0 HG2 GLU A 56 20.009 -9.321 5.749 1.00 0.00 H new ATOM 0 HG3 GLU A 56 18.874 -9.464 7.076 1.00 0.00 H new ATOM 835 N CYS A 57 16.547 -6.630 5.507 1.00 0.00 N ATOM 836 CA CYS A 57 16.486 -5.218 5.843 1.00 0.00 C ATOM 837 C CYS A 57 16.049 -4.446 4.596 1.00 0.00 C ATOM 838 O CYS A 57 15.010 -3.787 4.603 1.00 0.00 O ATOM 839 CB CYS A 57 17.821 -4.708 6.390 1.00 0.00 C ATOM 840 SG CYS A 57 17.693 -3.709 7.918 1.00 0.00 S ATOM 0 H CYS A 57 16.545 -6.831 4.507 1.00 0.00 H new ATOM 0 HA CYS A 57 15.758 -5.063 6.640 1.00 0.00 H new ATOM 0 HB2 CYS A 57 18.468 -5.563 6.585 1.00 0.00 H new ATOM 0 HB3 CYS A 57 18.308 -4.109 5.621 1.00 0.00 H new ATOM 0 HG CYS A 57 18.880 -3.333 8.291 1.00 0.00 H new ATOM 845 N THR A 58 16.863 -4.555 3.556 1.00 0.00 N ATOM 846 CA THR A 58 16.572 -3.875 2.305 1.00 0.00 C ATOM 847 C THR A 58 17.558 -4.313 1.220 1.00 0.00 C ATOM 848 O THR A 58 17.156 -4.609 0.095 1.00 0.00 O ATOM 849 CB THR A 58 16.591 -2.368 2.570 1.00 0.00 C ATOM 850 OG1 THR A 58 16.485 -1.787 1.274 1.00 0.00 O ATOM 851 CG2 THR A 58 17.945 -1.881 3.088 1.00 0.00 C ATOM 0 H THR A 58 17.723 -5.103 3.554 1.00 0.00 H new ATOM 0 HA THR A 58 15.584 -4.141 1.930 1.00 0.00 H new ATOM 0 HB THR A 58 15.815 -2.117 3.293 1.00 0.00 H new ATOM 0 HG1 THR A 58 16.488 -0.810 1.352 1.00 0.00 H new ATOM 0 HG21 THR A 58 17.903 -0.805 3.259 1.00 0.00 H new ATOM 0 HG22 THR A 58 18.181 -2.389 4.023 1.00 0.00 H new ATOM 0 HG23 THR A 58 18.717 -2.101 2.351 1.00 0.00 H new ATOM 859 N PHE A 59 18.828 -4.340 1.595 1.00 0.00 N ATOM 860 CA PHE A 59 19.874 -4.737 0.667 1.00 0.00 C ATOM 861 C PHE A 59 21.239 -4.759 1.356 1.00 0.00 C ATOM 862 O PHE A 59 21.729 -5.820 1.740 1.00 0.00 O ATOM 863 CB PHE A 59 19.897 -3.695 -0.453 1.00 0.00 C ATOM 864 CG PHE A 59 20.795 -4.071 -1.634 1.00 0.00 C ATOM 865 CD1 PHE A 59 22.146 -4.077 -1.486 1.00 0.00 C ATOM 866 CD2 PHE A 59 20.240 -4.399 -2.832 1.00 0.00 C ATOM 867 CE1 PHE A 59 22.979 -4.426 -2.582 1.00 0.00 C ATOM 868 CE2 PHE A 59 21.073 -4.748 -3.928 1.00 0.00 C ATOM 869 CZ PHE A 59 22.425 -4.754 -3.780 1.00 0.00 C ATOM 0 H PHE A 59 19.157 -4.094 2.529 1.00 0.00 H new ATOM 0 HA PHE A 59 19.674 -5.739 0.287 1.00 0.00 H new ATOM 0 HB2 PHE A 59 18.880 -3.544 -0.816 1.00 0.00 H new ATOM 0 HB3 PHE A 59 20.233 -2.743 -0.043 1.00 0.00 H new ATOM 0 HD1 PHE A 59 22.586 -3.816 -0.535 1.00 0.00 H new ATOM 0 HD2 PHE A 59 19.166 -4.394 -2.950 1.00 0.00 H new ATOM 0 HE1 PHE A 59 24.053 -4.431 -2.464 1.00 0.00 H new ATOM 0 HE2 PHE A 59 20.633 -5.009 -4.879 1.00 0.00 H new ATOM 0 HZ PHE A 59 23.058 -5.019 -4.614 1.00 0.00 H new TER 879 PHE A 59