USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 574 hydrogens (19 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 NoAdj-H: B 4 M3L H2 : B 4 M3L N : B 3 THR C :(H bumps) USER MOD NoAdj-H: B 4 M3L H : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: A 11 CYS SG : rot 36:sc= -34.8! USER MOD Set 1.2: A 13 CYS SG : rot 86:sc= -39.5! USER MOD Set 1.3: A 15 THR OG1 : rot 180:sc= -0.42 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -23.4! C(o=-1.5e+02!,f=-2.2e+02!) USER MOD Set 1.5: A 37 CYS SG : rot 92:sc= -49.3! USER MOD Set 2.1: A 29 CYS SG : rot -154:sc= -54! USER MOD Set 2.2: A 31 ASN : amide:sc= -10.2! K(o=-1.6e+02!,f=-1.5e+02) USER MOD Set 2.3: A 33 TYR OH : rot -73:sc= -5.25! USER MOD Set 2.4: A 53 CYS SG : rot -157:sc= -44.5! USER MOD Set 2.5: A 56 CYS SG : rot -177:sc= -44.7! USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.145 (180deg=0) USER MOD Single : A 5 SER OG : rot 14:sc= 0.371 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= -5.13 (180deg=-5.26) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -112:sc= -1.35 (180deg=-3.52!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 152:sc= 0.00437 (180deg=-0.674) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.533 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= -1.88! K(o=-1.9!,f=-0.24) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -1.45! USER MOD Single : A 55 GLN : amide:sc= -0.214 X(o=-0.21,f=-0.38) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -23:sc= -3.49! USER MOD Single : B 1 ALA N :NH3+ -166:sc= -0.0182 (180deg=-0.383) USER MOD Single : B 3 THR OG1 : rot 150:sc= -1.62 USER MOD Single : B 5 GLN : amide:sc= -4.27! C(o=-4.3!,f=-6.5!) USER MOD Single : B 6 THR OG1 : rot 60:sc= 0.231 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 SER OG : rot 145:sc= 0.343 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.706 9.629 -31.742 1.00 0.00 N ATOM 2 CA GLY A 1 11.133 10.042 -31.853 1.00 0.00 C ATOM 3 C GLY A 1 11.926 9.457 -30.689 1.00 0.00 C ATOM 4 O GLY A 1 11.412 8.644 -29.921 1.00 0.00 O ATOM 0 H1 GLY A 1 9.396 9.207 -32.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.605 8.931 -30.978 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.119 10.461 -31.530 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.549 9.698 -32.800 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.209 11.129 -31.848 1.00 0.00 H new ATOM 9 N PRO A 2 13.163 9.854 -30.552 1.00 0.00 N ATOM 10 CA PRO A 2 14.053 9.362 -29.459 1.00 0.00 C ATOM 11 C PRO A 2 13.423 9.537 -28.078 1.00 0.00 C ATOM 12 O PRO A 2 12.773 10.545 -27.806 1.00 0.00 O ATOM 13 CB PRO A 2 15.318 10.220 -29.600 1.00 0.00 C ATOM 14 CG PRO A 2 15.315 10.702 -31.013 1.00 0.00 C ATOM 15 CD PRO A 2 13.848 10.818 -31.426 1.00 0.00 C ATOM 0 HA PRO A 2 14.249 8.293 -29.544 1.00 0.00 H new ATOM 0 HB2 PRO A 2 15.306 11.055 -28.900 1.00 0.00 H new ATOM 0 HB3 PRO A 2 16.214 9.637 -29.386 1.00 0.00 H new ATOM 0 HG2 PRO A 2 15.819 11.665 -31.096 1.00 0.00 H new ATOM 0 HG3 PRO A 2 15.847 10.006 -31.662 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.470 11.830 -31.280 1.00 0.00 H new ATOM 0 HD3 PRO A 2 13.708 10.574 -32.479 1.00 0.00 H new ATOM 23 N LEU A 3 13.624 8.548 -27.211 1.00 0.00 N ATOM 24 CA LEU A 3 13.076 8.598 -25.857 1.00 0.00 C ATOM 25 C LEU A 3 14.177 8.933 -24.855 1.00 0.00 C ATOM 26 O LEU A 3 15.239 8.311 -24.855 1.00 0.00 O ATOM 27 CB LEU A 3 12.449 7.244 -25.504 1.00 0.00 C ATOM 28 CG LEU A 3 11.716 7.340 -24.161 1.00 0.00 C ATOM 29 CD1 LEU A 3 10.455 8.204 -24.311 1.00 0.00 C ATOM 30 CD2 LEU A 3 11.318 5.933 -23.705 1.00 0.00 C ATOM 0 H LEU A 3 14.160 7.705 -27.420 1.00 0.00 H new ATOM 0 HA LEU A 3 12.312 9.374 -25.813 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.753 6.941 -26.287 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.223 6.478 -25.451 1.00 0.00 H new ATOM 0 HG LEU A 3 12.374 7.797 -23.423 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.941 8.267 -23.352 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.737 9.205 -24.638 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.792 7.754 -25.050 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.796 5.994 -22.750 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.662 5.481 -24.449 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.213 5.321 -23.591 1.00 0.00 H new ATOM 42 N GLY A 4 13.917 9.918 -24.001 1.00 50.00 N ATOM 43 CA GLY A 4 14.895 10.326 -22.998 1.00 50.00 C ATOM 44 C GLY A 4 14.435 11.585 -22.268 1.00 50.00 C ATOM 45 O GLY A 4 15.226 12.261 -21.612 1.00 50.00 O ATOM 0 H GLY A 4 13.044 10.445 -23.983 1.00 50.00 H new ATOM 0 HA2 GLY A 4 15.044 9.519 -22.281 1.00 50.00 H new ATOM 0 HA3 GLY A 4 15.857 10.509 -23.476 1.00 50.00 H new ATOM 49 N SER A 5 13.147 11.889 -22.391 1.00 50.00 N ATOM 50 CA SER A 5 12.573 13.065 -21.744 1.00 50.00 C ATOM 51 C SER A 5 11.168 12.749 -21.244 1.00 50.00 C ATOM 52 O SER A 5 10.829 11.586 -21.030 1.00 50.00 O ATOM 53 CB SER A 5 12.518 14.232 -22.734 1.00 50.00 C ATOM 54 OG SER A 5 12.283 15.439 -22.023 1.00 50.00 O ATOM 0 H SER A 5 12.481 11.338 -22.932 1.00 50.00 H new ATOM 0 HA SER A 5 13.200 13.344 -20.897 1.00 50.00 H new ATOM 0 HB2 SER A 5 13.455 14.299 -23.288 1.00 50.00 H new ATOM 0 HB3 SER A 5 11.727 14.067 -23.465 1.00 50.00 H new ATOM 0 HG SER A 5 12.430 15.289 -21.066 1.00 50.00 H new ATOM 60 N ASP A 6 10.352 13.783 -21.063 1.00 50.00 N ATOM 61 CA ASP A 6 8.989 13.576 -20.594 1.00 50.00 C ATOM 62 C ASP A 6 8.304 12.524 -21.459 1.00 50.00 C ATOM 63 O ASP A 6 8.541 12.458 -22.664 1.00 50.00 O ATOM 64 CB ASP A 6 8.206 14.889 -20.659 1.00 50.00 C ATOM 65 CG ASP A 6 8.772 15.884 -19.652 1.00 50.00 C ATOM 66 OD1 ASP A 6 9.597 15.480 -18.850 1.00 50.00 O ATOM 67 OD2 ASP A 6 8.371 17.034 -19.696 1.00 50.00 O ATOM 0 H ASP A 6 10.606 14.756 -21.231 1.00 50.00 H new ATOM 0 HA ASP A 6 9.017 13.232 -19.560 1.00 50.00 H new ATOM 0 HB2 ASP A 6 8.261 15.306 -21.665 1.00 50.00 H new ATOM 0 HB3 ASP A 6 7.153 14.705 -20.448 1.00 50.00 H new ATOM 73 N THR A 7 7.468 11.691 -20.839 1.00 50.00 N ATOM 74 CA THR A 7 6.778 10.636 -21.576 1.00 50.00 C ATOM 75 C THR A 7 5.272 10.836 -21.584 1.00 50.00 C ATOM 76 O THR A 7 4.740 11.784 -21.006 1.00 50.00 O ATOM 77 CB THR A 7 7.081 9.265 -20.971 1.00 50.00 C ATOM 78 OG1 THR A 7 6.596 9.221 -19.636 1.00 50.00 O ATOM 79 CG2 THR A 7 8.589 9.016 -20.979 1.00 50.00 C ATOM 0 H THR A 7 7.255 11.726 -19.842 1.00 50.00 H new ATOM 0 HA THR A 7 7.145 10.685 -22.601 1.00 50.00 H new ATOM 0 HB THR A 7 6.590 8.493 -21.563 1.00 50.00 H new ATOM 0 HG1 THR A 7 6.788 8.342 -19.247 1.00 50.00 H new ATOM 0 HG21 THR A 7 8.799 8.038 -20.547 1.00 50.00 H new ATOM 0 HG22 THR A 7 8.957 9.046 -22.004 1.00 50.00 H new ATOM 0 HG23 THR A 7 9.088 9.787 -20.392 1.00 50.00 H new ATOM 87 N LYS A 8 4.608 9.917 -22.263 1.00 25.00 N ATOM 88 CA LYS A 8 3.163 9.931 -22.399 1.00 25.00 C ATOM 89 C LYS A 8 2.478 9.433 -21.130 1.00 25.00 C ATOM 90 O LYS A 8 3.130 9.168 -20.120 1.00 25.00 O ATOM 91 CB LYS A 8 2.774 9.053 -23.577 1.00 50.00 C ATOM 92 CG LYS A 8 3.285 9.699 -24.867 1.00 50.00 C ATOM 93 CD LYS A 8 3.153 8.707 -26.025 1.00 50.00 C ATOM 94 CE LYS A 8 1.743 8.123 -26.032 1.00 50.00 C ATOM 95 NZ LYS A 8 1.401 7.673 -27.409 1.00 50.00 N ATOM 0 H LYS A 8 5.060 9.136 -22.738 1.00 25.00 H new ATOM 0 HA LYS A 8 2.837 10.957 -22.568 1.00 25.00 H new ATOM 0 HB2 LYS A 8 3.199 8.056 -23.461 1.00 50.00 H new ATOM 0 HB3 LYS A 8 1.691 8.935 -23.618 1.00 50.00 H new ATOM 0 HG2 LYS A 8 2.716 10.603 -25.083 1.00 50.00 H new ATOM 0 HG3 LYS A 8 4.326 9.998 -24.748 1.00 50.00 H new ATOM 0 HD2 LYS A 8 3.356 9.207 -26.972 1.00 50.00 H new ATOM 0 HD3 LYS A 8 3.889 7.909 -25.921 1.00 50.00 H new ATOM 0 HE2 LYS A 8 1.681 7.285 -25.338 1.00 50.00 H new ATOM 0 HE3 LYS A 8 1.026 8.871 -25.693 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 0.454 7.244 -27.409 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 1.411 8.489 -28.054 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 2.099 6.971 -27.728 1.00 50.00 H new ATOM 108 N LEU A 9 1.153 9.326 -21.189 1.00 16.66 N ATOM 109 CA LEU A 9 0.376 8.880 -20.037 1.00 16.66 C ATOM 110 C LEU A 9 0.758 7.461 -19.607 1.00 16.66 C ATOM 111 O LEU A 9 1.752 6.900 -20.068 1.00 16.66 O ATOM 112 CB LEU A 9 -1.139 8.982 -20.291 1.00 25.00 C ATOM 113 CG LEU A 9 -1.520 8.500 -21.700 1.00 25.00 C ATOM 114 CD1 LEU A 9 -1.178 9.572 -22.747 1.00 50.00 C ATOM 115 CD2 LEU A 9 -0.788 7.193 -22.021 1.00 50.00 C ATOM 0 H LEU A 9 0.598 9.541 -22.017 1.00 16.66 H new ATOM 0 HA LEU A 9 0.622 9.555 -19.217 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -1.672 8.388 -19.548 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -1.459 10.016 -20.162 1.00 25.00 H new ATOM 0 HG LEU A 9 -2.595 8.321 -21.729 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -1.455 9.213 -23.739 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -1.729 10.486 -22.525 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -0.108 9.778 -22.721 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -1.063 6.858 -23.021 1.00 50.00 H new ATOM 0 HD22 LEU A 9 0.288 7.359 -21.977 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -1.068 6.431 -21.293 1.00 50.00 H new ATOM 127 N TYR A 10 -0.028 6.916 -18.682 1.00 25.00 N ATOM 128 CA TYR A 10 0.201 5.594 -18.114 1.00 25.00 C ATOM 129 C TYR A 10 0.589 4.539 -19.160 1.00 25.00 C ATOM 130 O TYR A 10 1.666 4.583 -19.755 1.00 25.00 O ATOM 131 CB TYR A 10 -1.099 5.191 -17.421 1.00 25.00 C ATOM 132 CG TYR A 10 -1.649 6.394 -16.674 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.863 7.063 -15.727 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.942 6.851 -16.941 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.369 8.168 -15.044 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.439 7.965 -16.255 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.657 8.618 -15.306 1.00 25.00 C ATOM 138 OH TYR A 10 -3.156 9.716 -14.634 1.00 25.00 O ATOM 0 H TYR A 10 -0.850 7.386 -18.303 1.00 25.00 H new ATOM 0 HA TYR A 10 1.044 5.643 -17.425 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.824 4.838 -18.155 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.919 4.368 -16.730 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.141 6.721 -15.525 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.555 6.347 -17.673 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.759 8.675 -14.311 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.437 8.321 -16.463 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.070 9.897 -14.937 1.00 25.00 H new ATOM 148 N CYS A 11 -0.302 3.574 -19.319 1.00 16.66 N ATOM 149 CA CYS A 11 -0.137 2.441 -20.212 1.00 16.66 C ATOM 150 C CYS A 11 0.692 2.761 -21.440 1.00 16.66 C ATOM 151 O CYS A 11 0.324 3.573 -22.290 1.00 16.66 O ATOM 152 CB CYS A 11 -1.553 1.991 -20.623 1.00 16.66 C ATOM 153 SG CYS A 11 -1.526 0.737 -21.957 1.00 16.66 S ATOM 0 H CYS A 11 -1.188 3.558 -18.814 1.00 16.66 H new ATOM 0 HA CYS A 11 0.409 1.654 -19.692 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -2.068 1.582 -19.754 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -2.125 2.858 -20.954 1.00 16.66 H new ATOM 0 HG CYS A 11 -0.505 -0.050 -21.792 1.00 16.66 H new ATOM 158 N ILE A 12 1.823 2.059 -21.501 1.00 16.66 N ATOM 159 CA ILE A 12 2.768 2.173 -22.596 1.00 16.66 C ATOM 160 C ILE A 12 2.026 1.988 -23.909 1.00 16.66 C ATOM 161 O ILE A 12 2.556 2.221 -24.995 1.00 16.66 O ATOM 162 CB ILE A 12 3.828 1.068 -22.430 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.209 -0.291 -22.805 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.285 1.021 -20.961 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.238 -1.413 -22.635 1.00 50.00 C ATOM 0 H ILE A 12 2.106 1.392 -20.783 1.00 16.66 H new ATOM 0 HA ILE A 12 3.249 3.151 -22.594 1.00 16.66 H new ATOM 0 HB ILE A 12 4.679 1.278 -23.077 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.340 -0.488 -22.177 1.00 50.00 H new ATOM 0 HG13 ILE A 12 2.857 -0.265 -23.836 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.036 0.240 -20.838 1.00 50.00 H new ATOM 0 HG22 ILE A 12 4.714 1.984 -20.682 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.430 0.806 -20.321 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.784 -2.367 -22.904 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.094 -1.223 -23.282 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.569 -1.449 -21.597 1.00 50.00 H new ATOM 177 N CYS A 13 0.791 1.538 -23.767 1.00 16.66 N ATOM 178 CA CYS A 13 -0.079 1.270 -24.892 1.00 16.66 C ATOM 179 C CYS A 13 -0.699 2.564 -25.418 1.00 16.66 C ATOM 180 O CYS A 13 -1.548 2.534 -26.308 1.00 16.66 O ATOM 181 CB CYS A 13 -1.170 0.282 -24.456 1.00 16.66 C ATOM 182 SG CYS A 13 -1.373 0.329 -22.625 1.00 16.66 S ATOM 0 H CYS A 13 0.364 1.348 -22.860 1.00 16.66 H new ATOM 0 HA CYS A 13 0.503 0.831 -25.702 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -2.113 0.533 -24.941 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.906 -0.727 -24.775 1.00 16.66 H new ATOM 0 HG CYS A 13 -2.206 1.274 -22.305 1.00 16.66 H new ATOM 187 N LYS A 14 -0.254 3.693 -24.869 1.00 16.66 N ATOM 188 CA LYS A 14 -0.749 5.002 -25.295 1.00 16.66 C ATOM 189 C LYS A 14 -2.204 5.220 -24.882 1.00 16.66 C ATOM 190 O LYS A 14 -3.049 5.530 -25.720 1.00 16.66 O ATOM 191 CB LYS A 14 -0.637 5.130 -26.816 1.00 25.00 C ATOM 192 CG LYS A 14 0.789 4.793 -27.258 1.00 25.00 C ATOM 193 CD LYS A 14 0.937 5.059 -28.760 1.00 25.00 C ATOM 194 CE LYS A 14 0.005 4.132 -29.548 1.00 25.00 C ATOM 195 NZ LYS A 14 -1.340 4.765 -29.670 1.00 25.00 N ATOM 0 H LYS A 14 0.447 3.728 -24.129 1.00 16.66 H new ATOM 0 HA LYS A 14 -0.137 5.759 -24.805 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -1.346 4.459 -27.300 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -0.894 6.143 -27.125 1.00 25.00 H new ATOM 0 HG2 LYS A 14 1.506 5.395 -26.699 1.00 25.00 H new ATOM 0 HG3 LYS A 14 1.011 3.748 -27.040 1.00 25.00 H new ATOM 0 HD2 LYS A 14 0.699 6.100 -28.979 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.970 4.897 -29.067 1.00 25.00 H new ATOM 0 HE2 LYS A 14 0.419 3.939 -30.538 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -0.079 3.169 -29.044 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -2.031 4.222 -29.113 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -1.298 5.741 -29.313 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -1.630 4.773 -30.669 1.00 25.00 H new ATOM 208 N THR A 15 -2.499 5.066 -23.590 1.00 25.00 N ATOM 209 CA THR A 15 -3.867 5.265 -23.111 1.00 25.00 C ATOM 210 C THR A 15 -3.887 5.856 -21.693 1.00 25.00 C ATOM 211 O THR A 15 -3.301 5.287 -20.773 1.00 25.00 O ATOM 212 CB THR A 15 -4.614 3.927 -23.108 1.00 50.00 C ATOM 213 OG1 THR A 15 -4.291 3.212 -21.922 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.201 3.104 -24.329 1.00 50.00 C ATOM 0 H THR A 15 -1.824 4.809 -22.870 1.00 25.00 H new ATOM 0 HA THR A 15 -4.357 5.969 -23.784 1.00 25.00 H new ATOM 0 HB THR A 15 -5.688 4.110 -23.145 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.768 2.356 -21.916 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.734 2.153 -24.324 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.447 3.653 -25.238 1.00 50.00 H new ATOM 0 HG23 THR A 15 -3.127 2.918 -24.296 1.00 50.00 H new ATOM 222 N PRO A 16 -4.567 6.967 -21.495 1.00 50.00 N ATOM 223 CA PRO A 16 -4.681 7.620 -20.154 1.00 50.00 C ATOM 224 C PRO A 16 -5.574 6.813 -19.219 1.00 50.00 C ATOM 225 O PRO A 16 -6.066 5.749 -19.592 1.00 50.00 O ATOM 226 CB PRO A 16 -5.286 8.992 -20.458 1.00 50.00 C ATOM 227 CG PRO A 16 -6.028 8.820 -21.740 1.00 50.00 C ATOM 228 CD PRO A 16 -5.295 7.728 -22.523 1.00 50.00 C ATOM 0 HA PRO A 16 -3.721 7.693 -19.643 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -5.953 9.314 -19.658 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -4.510 9.752 -20.552 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.063 8.535 -21.554 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -6.050 9.753 -22.303 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -5.993 7.093 -23.068 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -4.613 8.156 -23.258 1.00 50.00 H new ATOM 236 N TYR A 17 -5.765 7.301 -17.997 1.00 25.00 N ATOM 237 CA TYR A 17 -6.584 6.568 -17.044 1.00 25.00 C ATOM 238 C TYR A 17 -8.015 6.479 -17.505 1.00 25.00 C ATOM 239 O TYR A 17 -8.658 7.481 -17.815 1.00 25.00 O ATOM 240 CB TYR A 17 -6.603 7.211 -15.653 1.00 25.00 C ATOM 241 CG TYR A 17 -6.945 6.187 -14.576 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.130 4.823 -14.883 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.034 6.604 -13.245 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.401 3.900 -13.865 1.00 25.00 C ATOM 245 CE2 TYR A 17 -7.310 5.674 -12.235 1.00 50.00 C ATOM 246 CZ TYR A 17 -7.491 4.327 -12.544 1.00 50.00 C ATOM 247 OH TYR A 17 -7.758 3.419 -11.539 1.00 50.00 O ATOM 0 H TYR A 17 -5.374 8.178 -17.652 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.127 5.580 -16.983 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.630 7.654 -15.441 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.333 8.020 -15.634 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.062 4.489 -15.908 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.890 7.645 -12.995 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.540 2.856 -14.106 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -7.383 6.003 -11.209 1.00 50.00 H new ATOM 0 HH TYR A 17 -7.786 3.884 -10.677 1.00 50.00 H new ATOM 257 N ASP A 18 -8.507 5.271 -17.485 1.00 25.00 N ATOM 258 CA ASP A 18 -9.877 5.001 -17.836 1.00 25.00 C ATOM 259 C ASP A 18 -10.395 3.930 -16.896 1.00 25.00 C ATOM 260 O ASP A 18 -9.888 2.811 -16.892 1.00 25.00 O ATOM 261 CB ASP A 18 -9.962 4.539 -19.285 1.00 50.00 C ATOM 262 CG ASP A 18 -9.827 5.729 -20.229 1.00 50.00 C ATOM 263 OD1 ASP A 18 -9.849 6.850 -19.747 1.00 50.00 O ATOM 264 OD2 ASP A 18 -9.704 5.502 -21.421 1.00 50.00 O ATOM 0 H ASP A 18 -7.970 4.444 -17.225 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.484 5.901 -17.740 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.175 3.813 -19.489 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -10.913 4.035 -19.458 1.00 50.00 H new ATOM 270 N GLU A 19 -11.389 4.269 -16.089 1.00 25.00 N ATOM 271 CA GLU A 19 -11.933 3.300 -15.148 1.00 25.00 C ATOM 272 C GLU A 19 -12.389 2.060 -15.903 1.00 25.00 C ATOM 273 O GLU A 19 -12.972 1.139 -15.328 1.00 25.00 O ATOM 274 CB GLU A 19 -13.103 3.906 -14.374 1.00 50.00 C ATOM 275 CG GLU A 19 -12.612 5.101 -13.555 1.00 50.00 C ATOM 276 CD GLU A 19 -13.756 5.668 -12.721 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.884 5.258 -12.942 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.488 6.504 -11.874 1.00 50.00 O ATOM 0 H GLU A 19 -11.829 5.189 -16.065 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.157 3.023 -14.435 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.884 4.222 -15.065 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.543 3.157 -13.716 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.794 4.794 -12.904 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.219 5.871 -14.219 1.00 50.00 H new ATOM 286 N SER A 20 -12.081 2.040 -17.193 1.00 50.00 N ATOM 287 CA SER A 20 -12.415 0.911 -18.051 1.00 50.00 C ATOM 288 C SER A 20 -11.149 0.113 -18.283 1.00 50.00 C ATOM 289 O SER A 20 -11.160 -0.974 -18.860 1.00 50.00 O ATOM 290 CB SER A 20 -12.974 1.402 -19.387 1.00 50.00 C ATOM 291 OG SER A 20 -14.313 1.844 -19.202 1.00 50.00 O ATOM 0 H SER A 20 -11.596 2.800 -17.671 1.00 50.00 H new ATOM 0 HA SER A 20 -13.176 0.292 -17.575 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.360 2.216 -19.774 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.942 0.600 -20.124 1.00 50.00 H new ATOM 0 HG SER A 20 -14.674 2.161 -20.056 1.00 50.00 H new ATOM 297 N LYS A 21 -10.057 0.690 -17.803 1.00 16.66 N ATOM 298 CA LYS A 21 -8.747 0.097 -17.908 1.00 16.66 C ATOM 299 C LYS A 21 -8.223 -0.106 -16.509 1.00 16.66 C ATOM 300 O LYS A 21 -8.315 0.793 -15.675 1.00 16.66 O ATOM 301 CB LYS A 21 -7.828 1.061 -18.666 1.00 16.66 C ATOM 302 CG LYS A 21 -6.987 0.294 -19.689 1.00 16.66 C ATOM 303 CD LYS A 21 -7.660 0.349 -21.067 1.00 25.00 C ATOM 304 CE LYS A 21 -7.600 1.778 -21.627 1.00 50.00 C ATOM 305 NZ LYS A 21 -8.982 2.331 -21.719 1.00 50.00 N ATOM 0 H LYS A 21 -10.064 1.592 -17.326 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.788 -0.854 -18.439 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.424 1.822 -19.171 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.176 1.581 -17.964 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -5.987 0.724 -19.746 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.871 -0.743 -19.373 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -7.163 -0.339 -21.751 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.698 0.025 -20.987 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -6.986 2.408 -20.983 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -7.131 1.776 -22.611 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -8.948 3.367 -21.629 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -9.397 2.077 -22.638 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.566 1.936 -20.954 1.00 50.00 H new ATOM 318 N PHE A 22 -7.674 -1.269 -16.243 1.00 16.66 N ATOM 319 CA PHE A 22 -7.144 -1.527 -14.926 1.00 16.66 C ATOM 320 C PHE A 22 -5.648 -1.511 -14.978 1.00 16.66 C ATOM 321 O PHE A 22 -5.056 -1.716 -16.034 1.00 16.66 O ATOM 322 CB PHE A 22 -7.644 -2.831 -14.402 1.00 16.66 C ATOM 323 CG PHE A 22 -7.108 -3.902 -15.278 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.691 -4.123 -16.518 1.00 16.66 C ATOM 325 CD2 PHE A 22 -6.000 -4.633 -14.870 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.169 -5.091 -17.363 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.464 -5.597 -15.709 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.050 -5.834 -16.967 1.00 16.66 C ATOM 0 H PHE A 22 -7.584 -2.038 -16.907 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.483 -0.746 -14.246 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.319 -2.980 -13.372 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.734 -2.849 -14.398 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.549 -3.543 -16.824 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.557 -4.451 -13.902 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.625 -5.272 -18.325 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.599 -6.165 -15.399 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.638 -6.586 -17.624 1.00 16.66 H new ATOM 338 N TYR A 23 -5.040 -1.177 -13.858 1.00 16.66 N ATOM 339 CA TYR A 23 -3.608 -1.026 -13.825 1.00 16.66 C ATOM 340 C TYR A 23 -2.882 -1.767 -12.731 1.00 16.66 C ATOM 341 O TYR A 23 -3.444 -2.378 -11.823 1.00 16.66 O ATOM 342 CB TYR A 23 -3.302 0.435 -13.657 1.00 16.66 C ATOM 343 CG TYR A 23 -3.934 1.185 -14.778 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.295 1.464 -14.746 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.157 1.616 -15.843 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.873 2.180 -15.783 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.735 2.331 -16.874 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.095 2.621 -16.851 1.00 50.00 C ATOM 349 OH TYR A 23 -5.670 3.335 -17.882 1.00 50.00 O ATOM 0 H TYR A 23 -5.513 -1.008 -12.970 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.253 -1.458 -14.761 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.682 0.793 -12.700 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.224 0.598 -13.653 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.899 1.125 -13.918 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.101 1.393 -15.866 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.931 2.397 -15.763 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.128 2.666 -17.702 1.00 50.00 H new ATOM 0 HH TYR A 23 -4.984 3.565 -18.543 1.00 50.00 H new ATOM 359 N ILE A 24 -1.588 -1.614 -12.876 1.00 16.66 N ATOM 360 CA ILE A 24 -0.575 -2.151 -11.980 1.00 16.66 C ATOM 361 C ILE A 24 0.594 -1.163 -11.998 1.00 16.66 C ATOM 362 O ILE A 24 0.968 -0.682 -13.072 1.00 16.66 O ATOM 363 CB ILE A 24 -0.066 -3.534 -12.431 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.508 -3.438 -13.849 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.175 -4.598 -12.394 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.486 -2.757 -14.797 1.00 16.66 C ATOM 0 H ILE A 24 -1.188 -1.090 -13.654 1.00 16.66 H new ATOM 0 HA ILE A 24 -1.005 -2.277 -10.986 1.00 16.66 H new ATOM 0 HB ILE A 24 0.712 -3.842 -11.732 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.442 -2.876 -13.830 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.744 -4.436 -14.219 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.771 -5.556 -12.720 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.556 -4.692 -11.377 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.986 -4.301 -13.059 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.055 -2.701 -15.797 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.410 -3.335 -14.832 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.701 -1.751 -14.437 1.00 16.66 H new ATOM 378 N GLY A 25 1.143 -0.826 -10.828 1.00 16.66 N ATOM 379 CA GLY A 25 2.235 0.146 -10.763 1.00 16.66 C ATOM 380 C GLY A 25 3.628 -0.483 -10.777 1.00 16.66 C ATOM 381 O GLY A 25 3.949 -1.354 -9.966 1.00 16.66 O ATOM 0 H GLY A 25 0.854 -1.206 -9.926 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.148 0.831 -11.606 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.125 0.741 -9.856 1.00 16.66 H new ATOM 385 N CYS A 26 4.460 0.028 -11.682 1.00 16.66 N ATOM 386 CA CYS A 26 5.843 -0.387 -11.815 1.00 16.66 C ATOM 387 C CYS A 26 6.526 -0.201 -10.460 1.00 16.66 C ATOM 388 O CYS A 26 6.755 0.928 -10.028 1.00 16.66 O ATOM 389 CB CYS A 26 6.480 0.535 -12.874 1.00 16.66 C ATOM 390 SG CYS A 26 7.852 -0.279 -13.812 1.00 16.66 S ATOM 0 H CYS A 26 4.184 0.749 -12.348 1.00 16.66 H new ATOM 0 HA CYS A 26 5.940 -1.430 -12.117 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.711 0.859 -13.575 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.863 1.430 -12.385 1.00 16.66 H new ATOM 395 N ASP A 27 6.825 -1.301 -9.778 1.00 16.66 N ATOM 396 CA ASP A 27 7.451 -1.215 -8.463 1.00 16.66 C ATOM 397 C ASP A 27 8.744 -0.429 -8.541 1.00 16.66 C ATOM 398 O ASP A 27 9.097 0.302 -7.618 1.00 16.66 O ATOM 399 CB ASP A 27 7.726 -2.612 -7.907 1.00 25.00 C ATOM 400 CG ASP A 27 8.229 -2.510 -6.471 1.00 25.00 C ATOM 401 OD1 ASP A 27 8.634 -3.529 -5.933 1.00 25.00 O ATOM 402 OD2 ASP A 27 8.199 -1.418 -5.930 1.00 25.00 O ATOM 0 H ASP A 27 6.647 -2.250 -10.107 1.00 16.66 H new ATOM 0 HA ASP A 27 6.764 -0.698 -7.793 1.00 16.66 H new ATOM 0 HB2 ASP A 27 6.817 -3.212 -7.941 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.466 -3.120 -8.525 1.00 25.00 H new ATOM 408 N ARG A 28 9.450 -0.586 -9.651 1.00 16.66 N ATOM 409 CA ARG A 28 10.705 0.115 -9.844 1.00 16.66 C ATOM 410 C ARG A 28 10.526 1.288 -10.810 1.00 16.66 C ATOM 411 O ARG A 28 11.210 2.301 -10.686 1.00 16.66 O ATOM 412 CB ARG A 28 11.772 -0.862 -10.363 1.00 16.66 C ATOM 413 CG ARG A 28 12.555 -0.232 -11.523 1.00 16.66 C ATOM 414 CD ARG A 28 13.630 -1.204 -12.023 1.00 50.00 C ATOM 415 NE ARG A 28 14.957 -0.670 -11.744 1.00 50.00 N ATOM 416 CZ ARG A 28 15.459 0.332 -12.459 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.760 0.854 -13.429 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.650 0.793 -12.192 1.00 50.00 N ATOM 0 H ARG A 28 9.175 -1.189 -10.426 1.00 16.66 H new ATOM 0 HA ARG A 28 11.035 0.518 -8.887 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.455 -1.127 -9.556 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.298 -1.786 -10.695 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.875 0.020 -12.337 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.019 0.698 -11.196 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.510 -2.172 -11.537 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.513 -1.368 -13.094 1.00 50.00 H new ATOM 0 HE ARG A 28 15.510 -1.072 -10.987 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.829 0.493 -13.638 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.144 1.623 -13.978 1.00 50.00 H new ATOM 0 HH21 ARG A 28 17.197 0.385 -11.434 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.034 1.562 -12.741 1.00 50.00 H new ATOM 431 N CYS A 29 9.614 1.154 -11.779 1.00 16.66 N ATOM 432 CA CYS A 29 9.403 2.220 -12.730 1.00 16.66 C ATOM 433 C CYS A 29 8.482 3.287 -12.127 1.00 16.66 C ATOM 434 O CYS A 29 8.579 4.464 -12.462 1.00 16.66 O ATOM 435 CB CYS A 29 8.817 1.647 -14.026 1.00 16.66 C ATOM 436 SG CYS A 29 8.545 -0.203 -13.887 1.00 16.66 S ATOM 0 H CYS A 29 9.027 0.331 -11.914 1.00 16.66 H new ATOM 0 HA CYS A 29 10.356 2.694 -12.965 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.871 2.140 -14.250 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.491 1.857 -14.857 1.00 16.66 H new ATOM 0 HG CYS A 29 8.588 -0.738 -15.071 1.00 16.66 H new ATOM 441 N GLN A 30 7.614 2.851 -11.211 1.00 16.66 N ATOM 442 CA GLN A 30 6.689 3.742 -10.511 1.00 16.66 C ATOM 443 C GLN A 30 5.516 4.217 -11.385 1.00 16.66 C ATOM 444 O GLN A 30 4.877 5.214 -11.055 1.00 16.66 O ATOM 445 CB GLN A 30 7.471 4.945 -9.939 1.00 16.66 C ATOM 446 CG GLN A 30 7.248 6.220 -10.774 1.00 16.66 C ATOM 447 CD GLN A 30 8.414 7.184 -10.570 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.540 7.790 -9.505 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.277 7.362 -11.531 1.00 16.66 N ATOM 0 H GLN A 30 7.534 1.872 -10.935 1.00 16.66 H new ATOM 0 HA GLN A 30 6.239 3.169 -9.701 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.160 5.125 -8.910 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.535 4.708 -9.913 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.157 5.963 -11.829 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.313 6.698 -10.481 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.170 6.859 -12.412 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.059 8.004 -11.402 1.00 16.66 H new ATOM 458 N ASN A 31 5.199 3.508 -12.474 1.00 16.66 N ATOM 459 CA ASN A 31 4.077 3.915 -13.304 1.00 16.66 C ATOM 460 C ASN A 31 3.207 2.738 -13.666 1.00 16.66 C ATOM 461 O ASN A 31 3.504 1.597 -13.316 1.00 16.66 O ATOM 462 CB ASN A 31 4.511 4.676 -14.531 1.00 16.66 C ATOM 463 CG ASN A 31 5.382 3.812 -15.433 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.749 4.230 -16.531 1.00 50.00 O ATOM 465 ND2 ASN A 31 5.735 2.629 -15.033 1.00 50.00 N ATOM 0 H ASN A 31 5.692 2.673 -12.789 1.00 16.66 H new ATOM 0 HA ASN A 31 3.480 4.603 -12.706 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.634 5.013 -15.083 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.063 5.568 -14.233 1.00 16.66 H new ATOM 0 HD21 ASN A 31 6.319 2.042 -15.629 1.00 50.00 H new ATOM 0 HD22 ASN A 31 5.429 2.286 -14.122 1.00 50.00 H new ATOM 472 N TRP A 32 2.076 3.041 -14.278 1.00 16.66 N ATOM 473 CA TRP A 32 1.095 2.016 -14.580 1.00 16.66 C ATOM 474 C TRP A 32 0.776 1.808 -16.044 1.00 16.66 C ATOM 475 O TRP A 32 0.781 2.737 -16.851 1.00 16.66 O ATOM 476 CB TRP A 32 -0.202 2.467 -13.984 1.00 16.66 C ATOM 477 CG TRP A 32 0.114 3.749 -13.414 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.175 4.916 -14.050 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.559 3.951 -12.117 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.600 5.873 -13.156 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.859 5.300 -11.932 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.701 3.070 -11.083 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.312 5.754 -10.720 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.149 3.502 -9.884 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.462 4.839 -9.683 1.00 16.66 C ATOM 0 H TRP A 32 1.816 3.982 -14.574 1.00 16.66 H new ATOM 0 HA TRP A 32 1.522 1.090 -14.195 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.984 2.546 -14.739 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.559 1.769 -13.227 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.067 5.084 -15.089 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.707 6.864 -13.370 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.455 2.028 -11.224 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.547 6.798 -10.574 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.265 2.799 -9.073 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.823 5.170 -8.720 1.00 16.66 H new ATOM 496 N TYR A 33 0.356 0.595 -16.318 1.00 16.66 N ATOM 497 CA TYR A 33 -0.149 0.231 -17.634 1.00 16.66 C ATOM 498 C TYR A 33 -1.326 -0.674 -17.401 1.00 16.66 C ATOM 499 O TYR A 33 -1.410 -1.281 -16.339 1.00 16.66 O ATOM 500 CB TYR A 33 0.897 -0.513 -18.453 1.00 16.66 C ATOM 501 CG TYR A 33 2.232 -0.215 -17.874 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.889 0.974 -18.194 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.797 -1.119 -16.992 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.128 1.251 -17.628 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.025 -0.850 -16.421 1.00 16.66 C ATOM 506 CZ TYR A 33 4.703 0.338 -16.736 1.00 50.00 C ATOM 507 OH TYR A 33 5.929 0.609 -16.168 1.00 50.00 O ATOM 0 H TYR A 33 0.352 -0.169 -15.642 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.417 1.129 -18.191 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.704 -1.586 -18.433 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.856 -0.201 -19.497 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.437 1.676 -18.879 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.278 -2.035 -16.750 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.645 2.167 -17.875 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.465 -1.555 -15.731 1.00 16.66 H new ATOM 0 HH TYR A 33 6.633 0.501 -16.841 1.00 50.00 H new ATOM 517 N HIS A 34 -2.232 -0.819 -18.351 1.00 16.66 N ATOM 518 CA HIS A 34 -3.294 -1.739 -18.085 1.00 16.66 C ATOM 519 C HIS A 34 -2.758 -3.134 -18.338 1.00 16.66 C ATOM 520 O HIS A 34 -1.810 -3.332 -19.104 1.00 16.66 O ATOM 521 CB HIS A 34 -4.595 -1.390 -18.809 1.00 16.66 C ATOM 522 CG HIS A 34 -4.566 -1.553 -20.311 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.679 -0.878 -21.157 1.00 16.66 N ATOM 524 CD2 HIS A 34 -5.422 -2.233 -21.142 1.00 16.66 C ATOM 525 CE1 HIS A 34 -4.048 -1.166 -22.426 1.00 16.66 C ATOM 526 NE2 HIS A 34 -5.097 -1.983 -22.468 1.00 16.66 N ATOM 0 H HIS A 34 -2.250 -0.342 -19.252 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.604 -1.677 -17.042 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -5.393 -2.015 -18.408 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -4.853 -0.357 -18.578 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -2.902 -0.282 -20.871 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -6.230 -2.869 -20.812 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.550 -0.778 -23.302 1.00 16.66 H new ATOM 534 N GLY A 35 -3.263 -4.081 -17.592 1.00 16.66 N ATOM 535 CA GLY A 35 -2.719 -5.420 -17.653 1.00 16.66 C ATOM 536 C GLY A 35 -2.339 -5.859 -19.054 1.00 16.66 C ATOM 537 O GLY A 35 -1.170 -6.143 -19.318 1.00 16.66 O ATOM 0 H GLY A 35 -4.039 -3.958 -16.942 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.838 -5.475 -17.013 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.451 -6.119 -17.248 1.00 16.66 H new ATOM 541 N ARG A 36 -3.296 -5.925 -19.951 1.00 16.66 N ATOM 542 CA ARG A 36 -2.985 -6.341 -21.304 1.00 16.66 C ATOM 543 C ARG A 36 -2.150 -5.282 -21.995 1.00 16.66 C ATOM 544 O ARG A 36 -1.502 -5.551 -23.007 1.00 16.66 O ATOM 545 CB ARG A 36 -4.262 -6.654 -22.091 1.00 16.66 C ATOM 546 CG ARG A 36 -5.098 -5.382 -22.259 1.00 16.66 C ATOM 547 CD ARG A 36 -4.496 -4.500 -23.357 1.00 50.00 C ATOM 548 NE ARG A 36 -5.555 -3.898 -24.156 1.00 50.00 N ATOM 549 CZ ARG A 36 -5.311 -3.416 -25.370 1.00 50.00 C ATOM 550 NH1 ARG A 36 -4.106 -3.480 -25.866 1.00 50.00 N ATOM 551 NH2 ARG A 36 -6.276 -2.876 -26.063 1.00 50.00 N ATOM 0 H ARG A 36 -4.276 -5.702 -19.777 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.401 -7.260 -21.262 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.006 -7.063 -23.069 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.843 -7.415 -21.570 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.125 -5.643 -22.513 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.132 -4.833 -21.318 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -3.880 -3.720 -22.910 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -3.843 -5.096 -23.995 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.500 -3.846 -23.777 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -3.352 -3.900 -25.322 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -3.918 -3.110 -26.798 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -7.217 -2.824 -25.673 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -6.089 -2.506 -26.995 1.00 50.00 H new ATOM 564 N CYS A 37 -2.159 -4.076 -21.442 1.00 16.66 N ATOM 565 CA CYS A 37 -1.384 -2.998 -22.026 1.00 16.66 C ATOM 566 C CYS A 37 0.027 -3.495 -22.270 1.00 16.66 C ATOM 567 O CYS A 37 0.687 -3.106 -23.235 1.00 16.66 O ATOM 568 CB CYS A 37 -1.342 -1.803 -21.071 1.00 16.66 C ATOM 569 SG CYS A 37 -1.387 -0.234 -22.014 1.00 16.66 S ATOM 0 H CYS A 37 -2.685 -3.826 -20.605 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.843 -2.684 -22.963 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.188 -1.847 -20.385 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.437 -1.845 -20.465 1.00 16.66 H new ATOM 0 HG CYS A 37 -2.619 0.163 -22.137 1.00 16.66 H new ATOM 574 N VAL A 38 0.474 -4.371 -21.378 1.00 16.66 N ATOM 575 CA VAL A 38 1.808 -4.949 -21.477 1.00 16.66 C ATOM 576 C VAL A 38 1.723 -6.456 -21.670 1.00 16.66 C ATOM 577 O VAL A 38 2.707 -7.177 -21.508 1.00 16.66 O ATOM 578 CB VAL A 38 2.597 -4.600 -20.224 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.415 -3.117 -19.968 1.00 16.66 C ATOM 580 CG2 VAL A 38 2.071 -5.364 -19.011 1.00 16.66 C ATOM 0 H VAL A 38 -0.068 -4.697 -20.578 1.00 16.66 H new ATOM 0 HA VAL A 38 2.322 -4.536 -22.345 1.00 16.66 H new ATOM 0 HB VAL A 38 3.644 -4.865 -20.373 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.969 -2.831 -19.074 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.788 -2.552 -20.822 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.357 -2.900 -19.824 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.654 -5.094 -18.130 1.00 16.66 H new ATOM 0 HG22 VAL A 38 1.024 -5.108 -18.846 1.00 16.66 H new ATOM 0 HG23 VAL A 38 2.159 -6.436 -19.190 1.00 16.66 H new ATOM 590 N GLY A 39 0.538 -6.913 -22.051 1.00 16.66 N ATOM 591 CA GLY A 39 0.312 -8.332 -22.308 1.00 16.66 C ATOM 592 C GLY A 39 0.321 -9.163 -21.036 1.00 16.66 C ATOM 593 O GLY A 39 0.958 -10.216 -20.981 1.00 16.66 O ATOM 0 H GLY A 39 -0.283 -6.323 -22.189 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.645 -8.458 -22.814 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.082 -8.702 -22.985 1.00 16.66 H new ATOM 597 N ILE A 40 -0.378 -8.691 -20.017 1.00 16.66 N ATOM 598 CA ILE A 40 -0.433 -9.408 -18.751 1.00 16.66 C ATOM 599 C ILE A 40 -1.848 -9.901 -18.470 1.00 16.66 C ATOM 600 O ILE A 40 -2.806 -9.486 -19.119 1.00 16.66 O ATOM 601 CB ILE A 40 0.030 -8.487 -17.615 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.062 -9.220 -16.752 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.162 -8.067 -16.756 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.198 -8.508 -15.411 1.00 16.66 C ATOM 0 H ILE A 40 -0.912 -7.822 -20.039 1.00 16.66 H new ATOM 0 HA ILE A 40 0.228 -10.272 -18.813 1.00 16.66 H new ATOM 0 HB ILE A 40 0.484 -7.593 -18.043 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.754 -10.254 -16.598 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.025 -9.247 -17.261 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.820 -7.414 -15.953 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.886 -7.535 -17.373 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.632 -8.952 -16.328 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.932 -9.028 -14.796 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.525 -7.481 -15.576 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.234 -8.505 -14.901 1.00 16.66 H new ATOM 616 N LEU A 41 -1.965 -10.774 -17.476 1.00 16.66 N ATOM 617 CA LEU A 41 -3.261 -11.302 -17.089 1.00 16.66 C ATOM 618 C LEU A 41 -4.167 -10.172 -16.613 1.00 16.66 C ATOM 619 O LEU A 41 -3.716 -9.057 -16.359 1.00 16.66 O ATOM 620 CB LEU A 41 -3.127 -12.368 -16.005 1.00 25.00 C ATOM 621 CG LEU A 41 -2.119 -13.437 -16.441 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.072 -14.546 -15.387 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.545 -14.032 -17.789 1.00 50.00 C ATOM 0 H LEU A 41 -1.181 -11.128 -16.928 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.708 -11.773 -17.965 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.802 -11.910 -15.071 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.097 -12.828 -15.814 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.133 -12.985 -16.544 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.356 -15.309 -15.693 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.766 -14.125 -14.429 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.060 -14.995 -15.287 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.826 -14.791 -18.095 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.532 -14.485 -17.691 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.581 -13.243 -18.540 1.00 50.00 H new ATOM 635 N GLN A 42 -5.448 -10.468 -16.530 1.00 16.66 N ATOM 636 CA GLN A 42 -6.435 -9.477 -16.115 1.00 16.66 C ATOM 637 C GLN A 42 -6.419 -9.305 -14.606 1.00 16.66 C ATOM 638 O GLN A 42 -6.232 -8.203 -14.093 1.00 16.66 O ATOM 639 CB GLN A 42 -7.814 -9.943 -16.592 1.00 16.66 C ATOM 640 CG GLN A 42 -8.937 -9.317 -15.755 1.00 16.66 C ATOM 641 CD GLN A 42 -10.170 -10.206 -15.831 1.00 25.00 C ATOM 642 OE1 GLN A 42 -11.300 -9.716 -15.828 1.00 25.00 O ATOM 643 NE2 GLN A 42 -10.011 -11.502 -15.895 1.00 25.00 N ATOM 0 H GLN A 42 -5.836 -11.387 -16.744 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.198 -8.509 -16.557 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.947 -9.676 -17.640 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.874 -11.030 -16.530 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.617 -9.206 -14.719 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.170 -8.319 -16.125 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -9.072 -11.901 -15.897 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.826 -12.114 -15.943 1.00 25.00 H new ATOM 652 N SER A 43 -6.601 -10.411 -13.905 1.00 16.66 N ATOM 653 CA SER A 43 -6.594 -10.392 -12.456 1.00 16.66 C ATOM 654 C SER A 43 -5.185 -10.112 -11.971 1.00 16.66 C ATOM 655 O SER A 43 -4.970 -9.785 -10.805 1.00 16.66 O ATOM 656 CB SER A 43 -7.077 -11.733 -11.905 1.00 50.00 C ATOM 657 OG SER A 43 -8.451 -11.906 -12.229 1.00 50.00 O ATOM 0 H SER A 43 -6.755 -11.331 -14.317 1.00 16.66 H new ATOM 0 HA SER A 43 -7.267 -9.611 -12.103 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.487 -12.547 -12.327 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.939 -11.766 -10.824 1.00 50.00 H new ATOM 0 HG SER A 43 -8.764 -12.766 -11.879 1.00 50.00 H new ATOM 663 N GLU A 44 -4.228 -10.260 -12.885 1.00 16.66 N ATOM 664 CA GLU A 44 -2.823 -10.055 -12.560 1.00 16.66 C ATOM 665 C GLU A 44 -2.644 -8.850 -11.675 1.00 16.66 C ATOM 666 O GLU A 44 -1.625 -8.707 -11.024 1.00 16.66 O ATOM 667 CB GLU A 44 -1.997 -9.867 -13.831 1.00 16.66 C ATOM 668 CG GLU A 44 -0.836 -10.874 -13.860 1.00 16.66 C ATOM 669 CD GLU A 44 0.269 -10.432 -12.909 1.00 25.00 C ATOM 670 OE1 GLU A 44 1.072 -11.271 -12.534 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.300 -9.260 -12.571 1.00 50.00 O ATOM 0 H GLU A 44 -4.403 -10.521 -13.855 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.477 -10.942 -12.030 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.629 -10.004 -14.708 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.608 -8.850 -13.874 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.196 -11.863 -13.576 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.442 -10.957 -14.873 1.00 16.66 H new ATOM 679 N ALA A 45 -3.625 -7.976 -11.670 1.00 16.66 N ATOM 680 CA ALA A 45 -3.542 -6.784 -10.862 1.00 16.66 C ATOM 681 C ALA A 45 -3.740 -7.106 -9.374 1.00 16.66 C ATOM 682 O ALA A 45 -2.984 -6.634 -8.528 1.00 16.66 O ATOM 683 CB ALA A 45 -4.596 -5.789 -11.347 1.00 25.00 C ATOM 0 H ALA A 45 -4.484 -8.068 -12.213 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.549 -6.347 -10.966 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.545 -4.882 -10.744 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.409 -5.541 -12.392 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.587 -6.233 -11.251 1.00 25.00 H new ATOM 689 N GLU A 46 -4.772 -7.889 -9.055 1.00 16.66 N ATOM 690 CA GLU A 46 -5.061 -8.224 -7.655 1.00 16.66 C ATOM 691 C GLU A 46 -4.292 -9.443 -7.141 1.00 16.66 C ATOM 692 O GLU A 46 -3.790 -9.438 -6.017 1.00 16.66 O ATOM 693 CB GLU A 46 -6.563 -8.461 -7.483 1.00 25.00 C ATOM 694 CG GLU A 46 -6.894 -8.626 -5.998 1.00 25.00 C ATOM 695 CD GLU A 46 -8.377 -8.932 -5.823 1.00 25.00 C ATOM 696 OE1 GLU A 46 -8.801 -9.088 -4.690 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.069 -9.004 -6.826 1.00 50.00 O ATOM 0 H GLU A 46 -5.414 -8.299 -9.733 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.729 -7.373 -7.061 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.123 -7.623 -7.899 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -6.866 -9.352 -8.034 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.296 -9.431 -5.571 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.636 -7.716 -5.457 1.00 25.00 H new ATOM 705 N LEU A 47 -4.231 -10.495 -7.940 1.00 16.66 N ATOM 706 CA LEU A 47 -3.558 -11.724 -7.524 1.00 16.66 C ATOM 707 C LEU A 47 -2.116 -11.475 -7.112 1.00 16.66 C ATOM 708 O LEU A 47 -1.547 -12.240 -6.334 1.00 16.66 O ATOM 709 CB LEU A 47 -3.599 -12.748 -8.659 1.00 16.66 C ATOM 710 CG LEU A 47 -3.218 -12.051 -9.970 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.713 -11.733 -9.985 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.590 -12.934 -11.173 1.00 16.66 C ATOM 0 H LEU A 47 -4.635 -10.528 -8.876 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.089 -12.110 -6.654 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.910 -13.567 -8.453 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.595 -13.183 -8.739 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.773 -11.116 -10.042 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.455 -11.238 -10.921 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.471 -11.077 -9.149 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.145 -12.659 -9.895 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.313 -12.426 -12.097 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.057 -13.882 -11.107 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.664 -13.121 -11.169 1.00 16.66 H new ATOM 724 N ILE A 48 -1.527 -10.414 -7.629 1.00 16.66 N ATOM 725 CA ILE A 48 -0.148 -10.099 -7.295 1.00 16.66 C ATOM 726 C ILE A 48 -0.098 -9.284 -6.025 1.00 16.66 C ATOM 727 O ILE A 48 -1.122 -8.870 -5.481 1.00 16.66 O ATOM 728 CB ILE A 48 0.533 -9.301 -8.407 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.428 -8.235 -8.912 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.949 -10.211 -9.564 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.394 -7.035 -7.995 1.00 25.00 C ATOM 0 H ILE A 48 -1.973 -9.762 -8.274 1.00 16.66 H new ATOM 0 HA ILE A 48 0.378 -11.045 -7.165 1.00 16.66 H new ATOM 0 HB ILE A 48 1.433 -8.836 -8.004 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.155 -7.938 -9.925 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.440 -8.638 -8.960 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.431 -9.616 -10.340 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.646 -10.966 -9.201 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.067 -10.700 -9.977 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.084 -6.276 -8.363 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.689 -7.337 -6.990 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.616 -6.625 -7.970 1.00 25.00 H new ATOM 743 N ASP A 49 1.108 -9.084 -5.555 1.00 25.00 N ATOM 744 CA ASP A 49 1.336 -8.348 -4.338 1.00 25.00 C ATOM 745 C ASP A 49 2.766 -7.832 -4.324 1.00 25.00 C ATOM 746 O ASP A 49 3.247 -7.282 -3.334 1.00 25.00 O ATOM 747 CB ASP A 49 1.083 -9.295 -3.187 1.00 25.00 C ATOM 748 CG ASP A 49 1.321 -8.600 -1.851 1.00 25.00 C ATOM 749 OD1 ASP A 49 0.410 -7.941 -1.378 1.00 50.00 O ATOM 750 OD2 ASP A 49 2.411 -8.736 -1.322 1.00 50.00 O ATOM 0 H ASP A 49 1.957 -9.426 -6.005 1.00 25.00 H new ATOM 0 HA ASP A 49 0.672 -7.487 -4.258 1.00 25.00 H new ATOM 0 HB2 ASP A 49 0.058 -9.664 -3.232 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.738 -10.162 -3.273 1.00 25.00 H new ATOM 756 N GLU A 50 3.414 -8.009 -5.465 1.00 16.66 N ATOM 757 CA GLU A 50 4.777 -7.574 -5.681 1.00 16.66 C ATOM 758 C GLU A 50 4.942 -7.336 -7.167 1.00 16.66 C ATOM 759 O GLU A 50 5.986 -7.627 -7.751 1.00 16.66 O ATOM 760 CB GLU A 50 5.772 -8.640 -5.204 1.00 50.00 C ATOM 761 CG GLU A 50 6.156 -8.371 -3.750 1.00 50.00 C ATOM 762 CD GLU A 50 7.125 -9.441 -3.262 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.638 -9.293 -2.165 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.338 -10.396 -3.991 1.00 50.00 O ATOM 0 H GLU A 50 2.998 -8.466 -6.276 1.00 16.66 H new ATOM 0 HA GLU A 50 4.977 -6.664 -5.115 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.329 -9.632 -5.296 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.662 -8.629 -5.833 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.614 -7.386 -3.662 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.263 -8.364 -3.124 1.00 50.00 H new ATOM 772 N TYR A 51 3.882 -6.816 -7.778 1.00 16.66 N ATOM 773 CA TYR A 51 3.906 -6.560 -9.194 1.00 16.66 C ATOM 774 C TYR A 51 4.897 -5.482 -9.526 1.00 16.66 C ATOM 775 O TYR A 51 5.093 -4.524 -8.780 1.00 16.66 O ATOM 776 CB TYR A 51 2.543 -6.119 -9.712 1.00 16.66 C ATOM 777 CG TYR A 51 2.751 -5.583 -11.107 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.103 -4.240 -11.289 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.643 -6.433 -12.212 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.335 -3.742 -12.574 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.878 -5.937 -13.499 1.00 16.66 C ATOM 782 CZ TYR A 51 3.222 -4.594 -13.681 1.00 16.66 C ATOM 783 OH TYR A 51 3.444 -4.110 -14.953 1.00 16.66 O ATOM 0 H TYR A 51 3.009 -6.569 -7.311 1.00 16.66 H new ATOM 0 HA TYR A 51 4.190 -7.498 -9.672 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.845 -6.956 -9.721 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.114 -5.354 -9.065 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.195 -3.587 -10.434 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.379 -7.471 -12.072 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.600 -2.704 -12.713 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.794 -6.592 -14.353 1.00 16.66 H new ATOM 0 HH TYR A 51 3.325 -4.833 -15.604 1.00 16.66 H new ATOM 793 N VAL A 52 5.485 -5.647 -10.682 1.00 16.66 N ATOM 794 CA VAL A 52 6.442 -4.694 -11.190 1.00 16.66 C ATOM 795 C VAL A 52 6.180 -4.462 -12.662 1.00 16.66 C ATOM 796 O VAL A 52 5.560 -5.294 -13.325 1.00 16.66 O ATOM 797 CB VAL A 52 7.868 -5.176 -10.987 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.802 -4.018 -11.356 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.069 -5.602 -9.516 1.00 50.00 C ATOM 0 H VAL A 52 5.316 -6.443 -11.298 1.00 16.66 H new ATOM 0 HA VAL A 52 6.326 -3.761 -10.639 1.00 16.66 H new ATOM 0 HB VAL A 52 8.084 -6.041 -11.614 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.838 -4.329 -11.222 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.639 -3.737 -12.397 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.594 -3.163 -10.712 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.093 -5.947 -9.374 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.879 -4.751 -8.862 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.377 -6.409 -9.273 1.00 50.00 H new ATOM 809 N CYS A 53 6.651 -3.342 -13.175 1.00 16.66 N ATOM 810 CA CYS A 53 6.456 -3.029 -14.543 1.00 16.66 C ATOM 811 C CYS A 53 7.405 -3.825 -15.375 1.00 16.66 C ATOM 812 O CYS A 53 8.395 -4.363 -14.880 1.00 16.66 O ATOM 813 CB CYS A 53 6.641 -1.538 -14.799 1.00 16.66 C ATOM 814 SG CYS A 53 8.165 -0.857 -13.976 1.00 16.66 S ATOM 0 H CYS A 53 7.172 -2.642 -12.647 1.00 16.66 H new ATOM 0 HA CYS A 53 5.433 -3.285 -14.817 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.703 -1.362 -15.873 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.765 -0.999 -14.437 1.00 16.66 H new ATOM 0 HG CYS A 53 8.034 0.426 -13.813 1.00 16.66 H new ATOM 819 N PRO A 54 7.114 -3.934 -16.615 1.00 16.66 N ATOM 820 CA PRO A 54 7.941 -4.710 -17.539 1.00 16.66 C ATOM 821 C PRO A 54 9.137 -3.903 -18.011 1.00 16.66 C ATOM 822 O PRO A 54 10.204 -4.450 -18.285 1.00 16.66 O ATOM 823 CB PRO A 54 6.937 -5.003 -18.621 1.00 16.66 C ATOM 824 CG PRO A 54 6.158 -3.756 -18.743 1.00 16.66 C ATOM 825 CD PRO A 54 5.959 -3.314 -17.307 1.00 16.66 C ATOM 0 HA PRO A 54 8.401 -5.608 -17.127 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.428 -5.259 -19.560 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.299 -5.846 -18.354 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.694 -3.004 -19.323 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.206 -3.926 -19.245 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.965 -2.228 -17.213 1.00 16.66 H new ATOM 0 HD3 PRO A 54 5.009 -3.664 -16.903 1.00 16.66 H new ATOM 833 N GLN A 55 8.964 -2.587 -18.042 1.00 16.66 N ATOM 834 CA GLN A 55 10.054 -1.702 -18.410 1.00 16.66 C ATOM 835 C GLN A 55 11.041 -1.702 -17.256 1.00 16.66 C ATOM 836 O GLN A 55 12.252 -1.569 -17.438 1.00 16.66 O ATOM 837 CB GLN A 55 9.538 -0.282 -18.657 1.00 16.66 C ATOM 838 CG GLN A 55 8.540 -0.288 -19.819 1.00 16.66 C ATOM 839 CD GLN A 55 9.217 -0.789 -21.090 1.00 50.00 C ATOM 840 OE1 GLN A 55 10.306 -0.334 -21.435 1.00 50.00 O ATOM 841 NE2 GLN A 55 8.631 -1.705 -21.812 1.00 50.00 N ATOM 0 H GLN A 55 8.087 -2.116 -17.819 1.00 16.66 H new ATOM 0 HA GLN A 55 10.527 -2.045 -19.330 1.00 16.66 H new ATOM 0 HB2 GLN A 55 9.059 0.103 -17.756 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.371 0.383 -18.884 1.00 16.66 H new ATOM 0 HG2 GLN A 55 7.690 -0.925 -19.575 1.00 16.66 H new ATOM 0 HG3 GLN A 55 8.149 0.717 -19.978 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.728 -2.081 -21.524 1.00 50.00 H new ATOM 0 HE22 GLN A 55 9.076 -2.045 -22.664 1.00 50.00 H new ATOM 850 N CYS A 56 10.482 -1.871 -16.061 1.00 16.66 N ATOM 851 CA CYS A 56 11.264 -1.914 -14.840 1.00 16.66 C ATOM 852 C CYS A 56 12.178 -3.135 -14.839 1.00 16.66 C ATOM 853 O CYS A 56 13.395 -3.023 -14.682 1.00 16.66 O ATOM 854 CB CYS A 56 10.325 -2.033 -13.639 1.00 16.66 C ATOM 855 SG CYS A 56 8.876 -0.900 -13.795 1.00 16.66 S ATOM 0 H CYS A 56 9.478 -1.981 -15.917 1.00 16.66 H new ATOM 0 HA CYS A 56 11.859 -1.003 -14.780 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.975 -3.062 -13.550 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.872 -1.802 -12.725 1.00 16.66 H new ATOM 0 HG CYS A 56 8.137 -0.992 -12.730 1.00 16.66 H new ATOM 860 N GLN A 57 11.564 -4.303 -14.999 1.00 16.66 N ATOM 861 CA GLN A 57 12.296 -5.563 -14.999 1.00 16.66 C ATOM 862 C GLN A 57 13.438 -5.528 -16.006 1.00 16.66 C ATOM 863 O GLN A 57 14.450 -6.199 -15.829 1.00 16.66 O ATOM 864 CB GLN A 57 11.344 -6.712 -15.337 1.00 25.00 C ATOM 865 CG GLN A 57 12.009 -8.044 -14.988 1.00 25.00 C ATOM 866 CD GLN A 57 11.095 -9.200 -15.375 1.00 50.00 C ATOM 867 OE1 GLN A 57 9.896 -9.166 -15.098 1.00 50.00 O ATOM 868 NE2 GLN A 57 11.591 -10.229 -16.006 1.00 50.00 N ATOM 0 H GLN A 57 10.557 -4.402 -15.131 1.00 16.66 H new ATOM 0 HA GLN A 57 12.718 -5.717 -14.006 1.00 16.66 H new ATOM 0 HB2 GLN A 57 10.412 -6.602 -14.782 1.00 25.00 H new ATOM 0 HB3 GLN A 57 11.089 -6.687 -16.396 1.00 25.00 H new ATOM 0 HG2 GLN A 57 12.962 -8.132 -15.510 1.00 25.00 H new ATOM 0 HG3 GLN A 57 12.226 -8.083 -13.921 1.00 25.00 H new ATOM 0 HE21 GLN A 57 12.585 -10.256 -16.235 1.00 50.00 H new ATOM 0 HE22 GLN A 57 10.985 -11.006 -16.270 1.00 50.00 H new ATOM 877 N SER A 58 13.266 -4.752 -17.067 1.00 25.00 N ATOM 878 CA SER A 58 14.296 -4.654 -18.091 1.00 25.00 C ATOM 879 C SER A 58 15.614 -4.169 -17.486 1.00 25.00 C ATOM 880 O SER A 58 16.688 -4.616 -17.890 1.00 25.00 O ATOM 881 CB SER A 58 13.851 -3.688 -19.188 1.00 50.00 C ATOM 882 OG SER A 58 14.735 -3.795 -20.295 1.00 50.00 O ATOM 0 H SER A 58 12.434 -4.188 -17.240 1.00 25.00 H new ATOM 0 HA SER A 58 14.450 -5.645 -18.519 1.00 25.00 H new ATOM 0 HB2 SER A 58 12.832 -3.917 -19.499 1.00 50.00 H new ATOM 0 HB3 SER A 58 13.847 -2.666 -18.809 1.00 50.00 H new ATOM 0 HG SER A 58 14.451 -3.178 -21.001 1.00 50.00 H new ATOM 888 N THR A 59 15.527 -3.248 -16.527 1.00 50.00 N ATOM 889 CA THR A 59 16.730 -2.706 -15.890 1.00 50.00 C ATOM 890 C THR A 59 16.921 -3.249 -14.471 1.00 50.00 C ATOM 891 O THR A 59 18.051 -3.359 -13.998 1.00 50.00 O ATOM 892 CB THR A 59 16.642 -1.178 -15.839 1.00 50.00 C ATOM 893 OG1 THR A 59 15.572 -0.796 -14.989 1.00 50.00 O ATOM 894 CG2 THR A 59 16.402 -0.629 -17.244 1.00 50.00 C ATOM 0 H THR A 59 14.649 -2.865 -16.177 1.00 50.00 H new ATOM 0 HA THR A 59 17.587 -3.017 -16.487 1.00 50.00 H new ATOM 0 HB THR A 59 17.577 -0.774 -15.451 1.00 50.00 H new ATOM 0 HG1 THR A 59 14.923 -1.528 -14.931 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.340 0.458 -17.204 1.00 50.00 H new ATOM 0 HG22 THR A 59 17.226 -0.922 -17.895 1.00 50.00 H new ATOM 0 HG23 THR A 59 15.469 -1.031 -17.637 1.00 50.00 H new ATOM 902 N GLU A 60 15.821 -3.581 -13.794 1.00 50.00 N ATOM 903 CA GLU A 60 15.905 -4.100 -12.428 1.00 50.00 C ATOM 904 C GLU A 60 16.627 -3.109 -11.516 1.00 50.00 C ATOM 905 O GLU A 60 17.746 -2.687 -11.804 1.00 50.00 O ATOM 906 CB GLU A 60 16.660 -5.433 -12.403 1.00 50.00 C ATOM 907 CG GLU A 60 15.944 -6.451 -13.284 1.00 50.00 C ATOM 908 CD GLU A 60 16.608 -7.817 -13.148 1.00 50.00 C ATOM 909 OE1 GLU A 60 17.678 -7.878 -12.565 1.00 50.00 O ATOM 910 OE2 GLU A 60 16.035 -8.783 -13.627 1.00 50.00 O ATOM 0 H GLU A 60 14.873 -3.501 -14.163 1.00 50.00 H new ATOM 0 HA GLU A 60 14.887 -4.249 -12.069 1.00 50.00 H new ATOM 0 HB2 GLU A 60 17.682 -5.289 -12.755 1.00 50.00 H new ATOM 0 HB3 GLU A 60 16.725 -5.805 -11.381 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.894 -6.518 -12.998 1.00 50.00 H new ATOM 0 HG3 GLU A 60 15.971 -6.126 -14.324 1.00 50.00 H new ATOM 918 N ASP A 61 15.984 -2.748 -10.409 1.00 50.00 N ATOM 919 CA ASP A 61 16.583 -1.814 -9.461 1.00 50.00 C ATOM 920 C ASP A 61 17.905 -2.365 -8.934 1.00 50.00 C ATOM 921 O ASP A 61 18.850 -1.612 -8.695 1.00 50.00 O ATOM 922 CB ASP A 61 15.627 -1.569 -8.291 1.00 50.00 C ATOM 923 CG ASP A 61 16.128 -0.403 -7.446 1.00 50.00 C ATOM 924 OD1 ASP A 61 17.142 0.172 -7.806 1.00 50.00 O ATOM 925 OD2 ASP A 61 15.488 -0.100 -6.452 1.00 50.00 O ATOM 0 H ASP A 61 15.057 -3.084 -10.148 1.00 50.00 H new ATOM 0 HA ASP A 61 16.772 -0.872 -9.976 1.00 50.00 H new ATOM 0 HB2 ASP A 61 14.627 -1.354 -8.667 1.00 50.00 H new ATOM 0 HB3 ASP A 61 15.551 -2.467 -7.678 1.00 50.00 H new ATOM 931 N ALA A 62 17.962 -3.683 -8.755 1.00 50.00 N ATOM 932 CA ALA A 62 19.171 -4.332 -8.255 1.00 50.00 C ATOM 933 C ALA A 62 19.751 -5.269 -9.312 1.00 50.00 C ATOM 934 O ALA A 62 19.043 -5.575 -10.256 1.00 0.00 O ATOM 935 CB ALA A 62 18.849 -5.128 -6.989 1.00 50.00 C ATOM 936 OXT ALA A 62 20.895 -5.664 -9.159 1.00 0.00 O ATOM 0 H ALA A 62 17.189 -4.320 -8.948 1.00 50.00 H new ATOM 0 HA ALA A 62 19.907 -3.562 -8.024 1.00 50.00 H new ATOM 0 HB1 ALA A 62 19.755 -5.609 -6.622 1.00 50.00 H new ATOM 0 HB2 ALA A 62 18.460 -4.455 -6.225 1.00 50.00 H new ATOM 0 HB3 ALA A 62 18.102 -5.888 -7.217 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 4.467 -3.206 -4.783 1.00 0.00 N ATOM 944 CA ALA B 1 3.622 -3.715 -5.900 1.00 0.00 C ATOM 945 C ALA B 1 2.848 -2.554 -6.516 1.00 0.00 C ATOM 946 O ALA B 1 2.530 -2.569 -7.704 1.00 0.00 O ATOM 947 CB ALA B 1 2.651 -4.770 -5.360 1.00 0.00 C ATOM 0 H1 ALA B 1 5.165 -3.930 -4.517 1.00 0.00 H new ATOM 0 H2 ALA B 1 4.962 -2.344 -5.087 1.00 0.00 H new ATOM 0 H3 ALA B 1 3.865 -2.988 -3.963 1.00 0.00 H new ATOM 0 HA ALA B 1 4.251 -4.169 -6.665 1.00 0.00 H new ATOM 0 HB1 ALA B 1 2.031 -5.145 -6.174 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.215 -5.595 -4.924 1.00 0.00 H new ATOM 0 HB3 ALA B 1 2.015 -4.322 -4.596 1.00 0.00 H new ATOM 954 N ARG B 2 2.551 -1.550 -5.695 1.00 0.00 N ATOM 955 CA ARG B 2 1.814 -0.379 -6.158 1.00 0.00 C ATOM 956 C ARG B 2 0.765 -0.751 -7.199 1.00 0.00 C ATOM 957 O ARG B 2 0.670 -0.112 -8.246 1.00 0.00 O ATOM 958 CB ARG B 2 2.774 0.648 -6.761 1.00 0.00 C ATOM 959 CG ARG B 2 3.575 1.321 -5.647 1.00 0.00 C ATOM 960 CD ARG B 2 4.406 2.461 -6.239 1.00 0.00 C ATOM 961 NE ARG B 2 5.452 1.932 -7.108 1.00 0.00 N ATOM 962 CZ ARG B 2 6.630 2.542 -7.223 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.870 3.636 -6.551 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.546 2.050 -8.011 1.00 0.00 N ATOM 0 H ARG B 2 2.809 -1.524 -4.708 1.00 0.00 H new ATOM 0 HA ARG B 2 1.308 0.048 -5.292 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.449 0.160 -7.464 1.00 0.00 H new ATOM 0 HB3 ARG B 2 2.215 1.396 -7.323 1.00 0.00 H new ATOM 0 HG2 ARG B 2 2.902 1.706 -4.881 1.00 0.00 H new ATOM 0 HG3 ARG B 2 4.227 0.594 -5.162 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.761 3.134 -6.804 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.854 3.048 -5.437 1.00 0.00 H new ATOM 0 HE ARG B 2 5.277 1.078 -7.638 1.00 0.00 H new ATOM 0 HH11 ARG B 2 6.154 4.025 -5.937 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.773 4.102 -6.640 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.360 1.198 -8.539 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.448 2.518 -8.099 1.00 0.00 H new ATOM 977 N THR B 3 -0.035 -1.770 -6.907 1.00 0.00 N ATOM 978 CA THR B 3 -1.077 -2.176 -7.839 1.00 0.00 C ATOM 979 C THR B 3 -2.102 -1.056 -7.956 1.00 0.00 C ATOM 980 O THR B 3 -2.469 -0.436 -6.958 1.00 0.00 O ATOM 981 CB THR B 3 -1.771 -3.450 -7.353 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.792 -4.441 -7.076 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.732 -3.961 -8.435 1.00 0.00 C ATOM 0 H THR B 3 0.016 -2.320 -6.050 1.00 0.00 H new ATOM 0 HA THR B 3 -0.624 -2.376 -8.810 1.00 0.00 H new ATOM 0 HB THR B 3 -2.337 -3.233 -6.447 1.00 0.00 H new ATOM 0 HG1 THR B 3 -1.114 -5.028 -6.361 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.224 -4.868 -8.085 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.482 -3.199 -8.645 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.173 -4.179 -9.345 1.00 0.00 H new HETATM 991 N M3L B 4 -2.557 -0.798 -9.174 1.00 0.00 N HETATM 992 CA M3L B 4 -3.535 0.253 -9.407 1.00 0.00 C HETATM 993 CB M3L B 4 -2.910 1.325 -10.324 1.00 0.00 C HETATM 994 CG M3L B 4 -2.827 2.694 -9.620 1.00 0.00 C HETATM 995 CD M3L B 4 -3.480 3.770 -10.496 1.00 0.00 C HETATM 996 CE M3L B 4 -2.490 4.212 -11.598 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.195 4.724 -12.856 1.00 0.00 N HETATM 998 C M3L B 4 -4.788 -0.355 -10.043 1.00 0.00 C HETATM 999 O M3L B 4 -4.893 -0.457 -11.265 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -2.706 6.098 -13.193 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -4.661 4.793 -12.671 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.928 3.818 -14.019 1.00 0.00 C HETATM 0 HM33 M3L B 4 -1.855 3.776 -14.209 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -3.296 2.817 -13.792 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -3.439 4.200 -14.903 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -5.046 3.799 -12.442 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -4.892 5.470 -11.849 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -5.126 5.161 -13.586 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -2.917 6.773 -12.364 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -1.631 6.068 -13.371 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -3.213 6.455 -14.090 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.327 2.647 -8.653 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -1.785 2.952 -9.428 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -1.842 4.996 -11.205 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -1.849 3.371 -11.863 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.393 3.381 -10.948 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -3.766 4.626 -9.885 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -1.911 1.009 -10.626 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.504 1.418 -11.233 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.822 0.723 -8.467 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.725 -0.785 -9.198 1.00 0.00 N ATOM 1023 CA GLN B 5 -6.955 -1.409 -9.679 1.00 0.00 C ATOM 1024 C GLN B 5 -8.079 -0.386 -9.816 1.00 0.00 C ATOM 1025 O GLN B 5 -7.953 0.758 -9.380 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.389 -2.519 -8.714 1.00 0.00 C ATOM 1027 CG GLN B 5 -7.205 -2.049 -7.268 1.00 0.00 C ATOM 1028 CD GLN B 5 -5.746 -2.203 -6.847 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -5.174 -3.285 -6.975 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -5.107 -1.177 -6.351 1.00 0.00 N ATOM 0 H GLN B 5 -5.656 -0.713 -8.183 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.754 -1.832 -10.663 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -8.432 -2.781 -8.891 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -6.800 -3.419 -8.892 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -7.510 -1.007 -7.175 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -7.846 -2.629 -6.605 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -5.584 -0.281 -6.246 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -4.131 -1.272 -6.069 1.00 0.00 H new ATOM 1039 N THR B 6 -9.179 -0.817 -10.431 1.00 0.00 N ATOM 1040 CA THR B 6 -10.335 0.053 -10.637 1.00 0.00 C ATOM 1041 C THR B 6 -11.496 -0.368 -9.744 1.00 0.00 C ATOM 1042 O THR B 6 -12.535 -0.817 -10.230 1.00 0.00 O ATOM 1043 CB THR B 6 -10.773 -0.009 -12.102 1.00 0.00 C ATOM 1044 OG1 THR B 6 -10.971 -1.363 -12.478 1.00 0.00 O ATOM 1045 CG2 THR B 6 -9.696 0.616 -12.989 1.00 0.00 C ATOM 0 H THR B 6 -9.294 -1.763 -10.795 1.00 0.00 H new ATOM 0 HA THR B 6 -10.048 1.072 -10.379 1.00 0.00 H new ATOM 0 HB THR B 6 -11.705 0.543 -12.225 1.00 0.00 H new ATOM 0 HG1 THR B 6 -11.664 -1.762 -11.912 1.00 0.00 H new ATOM 0 HG21 THR B 6 -10.011 0.570 -14.031 1.00 0.00 H new ATOM 0 HG22 THR B 6 -9.546 1.656 -12.701 1.00 0.00 H new ATOM 0 HG23 THR B 6 -8.762 0.068 -12.868 1.00 0.00 H new ATOM 1053 N ALA B 7 -11.316 -0.220 -8.437 1.00 0.00 N ATOM 1054 CA ALA B 7 -12.357 -0.585 -7.482 1.00 0.00 C ATOM 1055 C ALA B 7 -12.983 -1.929 -7.842 1.00 0.00 C ATOM 1056 O ALA B 7 -14.001 -1.985 -8.532 1.00 0.00 O ATOM 1057 CB ALA B 7 -13.444 0.492 -7.458 1.00 0.00 C ATOM 0 H ALA B 7 -10.464 0.148 -8.015 1.00 0.00 H new ATOM 0 HA ALA B 7 -11.898 -0.667 -6.497 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -14.218 0.212 -6.743 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -13.005 1.445 -7.164 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -13.885 0.586 -8.450 1.00 0.00 H new ATOM 1063 N ARG B 8 -12.371 -3.009 -7.362 1.00 0.00 N ATOM 1064 CA ARG B 8 -12.878 -4.355 -7.625 1.00 0.00 C ATOM 1065 C ARG B 8 -13.063 -5.114 -6.314 1.00 0.00 C ATOM 1066 O ARG B 8 -12.291 -4.935 -5.371 1.00 0.00 O ATOM 1067 CB ARG B 8 -11.902 -5.118 -8.525 1.00 0.00 C ATOM 1068 CG ARG B 8 -11.852 -4.457 -9.903 1.00 0.00 C ATOM 1069 CD ARG B 8 -10.978 -5.294 -10.840 1.00 0.00 C ATOM 1070 NE ARG B 8 -11.616 -6.577 -11.112 1.00 0.00 N ATOM 1071 CZ ARG B 8 -11.289 -7.294 -12.181 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -10.387 -6.853 -13.015 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -11.872 -8.442 -12.400 1.00 0.00 N ATOM 0 H ARG B 8 -11.526 -2.980 -6.791 1.00 0.00 H new ATOM 0 HA ARG B 8 -13.841 -4.271 -8.129 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.908 -5.125 -8.077 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -12.216 -6.157 -8.620 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -12.859 -4.367 -10.311 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -11.450 -3.447 -9.819 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -10.814 -4.756 -11.774 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.999 -5.455 -10.389 1.00 0.00 H new ATOM 0 HE ARG B 8 -12.326 -6.930 -10.470 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.932 -5.956 -12.846 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.137 -7.405 -13.835 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -12.578 -8.788 -11.750 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -11.621 -8.993 -13.221 1.00 0.00 H new ATOM 1086 N LYS B 9 -14.093 -5.956 -6.257 1.00 0.00 N ATOM 1087 CA LYS B 9 -14.371 -6.733 -5.051 1.00 0.00 C ATOM 1088 C LYS B 9 -14.315 -8.229 -5.344 1.00 0.00 C ATOM 1089 O LYS B 9 -14.845 -8.695 -6.353 1.00 0.00 O ATOM 1090 CB LYS B 9 -15.753 -6.367 -4.508 1.00 0.00 C ATOM 1091 CG LYS B 9 -15.763 -4.892 -4.098 1.00 0.00 C ATOM 1092 CD LYS B 9 -17.107 -4.548 -3.455 1.00 0.00 C ATOM 1093 CE LYS B 9 -17.155 -3.048 -3.152 1.00 0.00 C ATOM 1094 NZ LYS B 9 -18.305 -2.761 -2.247 1.00 0.00 N ATOM 0 H LYS B 9 -14.744 -6.117 -7.025 1.00 0.00 H new ATOM 0 HA LYS B 9 -13.610 -6.497 -4.307 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -16.514 -6.550 -5.266 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -15.998 -6.996 -3.652 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -14.952 -4.693 -3.398 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -15.593 -4.260 -4.970 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -17.923 -4.822 -4.123 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -17.241 -5.120 -2.537 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -16.223 -2.730 -2.685 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -17.257 -2.482 -4.078 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -18.338 -1.742 -2.041 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -19.191 -3.050 -2.709 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -18.189 -3.290 -1.359 1.00 0.00 H new ATOM 1107 N SER B 10 -13.672 -8.977 -4.450 1.00 0.00 N ATOM 1108 CA SER B 10 -13.550 -10.424 -4.609 1.00 0.00 C ATOM 1109 C SER B 10 -13.992 -11.142 -3.338 1.00 0.00 C ATOM 1110 O SER B 10 -13.879 -10.601 -2.238 1.00 0.00 O ATOM 1111 CB SER B 10 -12.101 -10.793 -4.928 1.00 0.00 C ATOM 1112 OG SER B 10 -11.702 -10.137 -6.124 1.00 0.00 O ATOM 0 H SER B 10 -13.228 -8.606 -3.610 1.00 0.00 H new ATOM 0 HA SER B 10 -14.194 -10.736 -5.431 1.00 0.00 H new ATOM 0 HB2 SER B 10 -11.449 -10.501 -4.105 1.00 0.00 H new ATOM 0 HB3 SER B 10 -12.005 -11.873 -5.042 1.00 0.00 H new ATOM 0 HG SER B 10 -10.757 -9.887 -6.060 1.00 0.00 H new ATOM 1118 N THR B 11 -14.492 -12.364 -3.494 1.00 0.00 N ATOM 1119 CA THR B 11 -14.946 -13.145 -2.349 1.00 0.00 C ATOM 1120 C THR B 11 -13.816 -13.319 -1.337 1.00 0.00 C ATOM 1121 O THR B 11 -14.043 -13.288 -0.127 1.00 0.00 O ATOM 1122 CB THR B 11 -15.437 -14.519 -2.810 1.00 0.00 C ATOM 1123 OG1 THR B 11 -16.423 -14.353 -3.818 1.00 0.00 O ATOM 1124 CG2 THR B 11 -16.039 -15.273 -1.624 1.00 0.00 C ATOM 0 H THR B 11 -14.593 -12.832 -4.395 1.00 0.00 H new ATOM 0 HA THR B 11 -15.767 -12.609 -1.873 1.00 0.00 H new ATOM 0 HB THR B 11 -14.599 -15.089 -3.211 1.00 0.00 H new ATOM 0 HG1 THR B 11 -16.738 -15.232 -4.116 1.00 0.00 H new ATOM 0 HG21 THR B 11 -16.388 -16.251 -1.954 1.00 0.00 H new ATOM 0 HG22 THR B 11 -15.281 -15.400 -0.851 1.00 0.00 H new ATOM 0 HG23 THR B 11 -16.878 -14.706 -1.220 1.00 0.00 H new ATOM 1132 N GLY B 12 -12.597 -13.503 -1.838 1.00 0.00 N ATOM 1133 CA GLY B 12 -11.439 -13.680 -0.967 1.00 0.00 C ATOM 1134 C GLY B 12 -11.260 -15.145 -0.582 1.00 0.00 C ATOM 1135 O GLY B 12 -11.694 -16.043 -1.303 1.00 0.00 O ATOM 0 H GLY B 12 -12.386 -13.533 -2.836 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -10.542 -13.321 -1.472 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -11.561 -13.077 -0.067 1.00 0.00 H new ATOM 1139 N GLY B 13 -10.615 -15.376 0.560 1.00 0.00 N ATOM 1140 CA GLY B 13 -10.376 -16.737 1.041 1.00 0.00 C ATOM 1141 C GLY B 13 -8.884 -17.045 1.102 1.00 0.00 C ATOM 1142 O GLY B 13 -8.486 -18.176 1.380 1.00 0.00 O ATOM 0 H GLY B 13 -10.250 -14.643 1.168 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -10.816 -16.858 2.031 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -10.871 -17.451 0.382 1.00 0.00 H new ATOM 1146 N LYS B 14 -8.062 -16.031 0.847 1.00 0.00 N ATOM 1147 CA LYS B 14 -6.612 -16.202 0.883 1.00 0.00 C ATOM 1148 C LYS B 14 -6.167 -17.219 -0.164 1.00 0.00 C ATOM 1149 O LYS B 14 -5.443 -18.165 0.145 1.00 0.00 O ATOM 1150 CB LYS B 14 -6.176 -16.673 2.275 1.00 0.00 C ATOM 1151 CG LYS B 14 -4.656 -16.529 2.431 1.00 0.00 C ATOM 1152 CD LYS B 14 -4.302 -15.086 2.818 1.00 0.00 C ATOM 1153 CE LYS B 14 -2.793 -14.970 3.077 1.00 0.00 C ATOM 1154 NZ LYS B 14 -2.110 -14.523 1.832 1.00 0.00 N ATOM 0 H LYS B 14 -8.372 -15.088 0.614 1.00 0.00 H new ATOM 0 HA LYS B 14 -6.145 -15.242 0.662 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -6.685 -16.088 3.041 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -6.467 -17.713 2.423 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.294 -17.218 3.194 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -4.159 -16.796 1.498 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -4.597 -14.404 2.021 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -4.856 -14.793 3.709 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -2.605 -14.261 3.883 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -2.393 -15.932 3.399 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -1.088 -14.444 2.006 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -2.280 -15.216 1.075 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -2.485 -13.597 1.544 1.00 0.00 H new ATOM 1167 N ALA B 15 -6.604 -17.018 -1.402 1.00 0.00 N ATOM 1168 CA ALA B 15 -6.243 -17.927 -2.486 1.00 0.00 C ATOM 1169 C ALA B 15 -6.437 -19.377 -2.056 1.00 0.00 C ATOM 1170 O ALA B 15 -5.447 -20.025 -1.758 1.00 0.00 O ATOM 1171 CB ALA B 15 -4.783 -17.705 -2.886 1.00 0.00 C ATOM 1172 OXT ALA B 15 -7.574 -19.820 -2.030 1.00 0.00 O ATOM 0 H ALA B 15 -7.204 -16.241 -1.680 1.00 0.00 H new ATOM 0 HA ALA B 15 -6.891 -17.722 -3.338 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -4.520 -18.386 -3.695 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -4.650 -16.676 -3.220 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -4.138 -17.894 -2.028 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.483 -1.074 -12.642 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -0.182 0.003 -21.914 1.00 0.00 ZN