USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=32 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 29 CYS SG : rot -180:sc= -58.9! USER MOD Set 1.2: A 31 ASN :FLIP amide:sc= -0.906 F(o=-1.8e+02!,f=-1.6e+02) USER MOD Set 1.3: A 33 TYR OH : rot -111:sc= -3.8! USER MOD Set 1.4: A 53 CYS SG : rot -64:sc= -50.4! USER MOD Set 1.5: A 55 GLN : amide:sc= -0.971 K(o=-1.6e+02,f=-1.7e+02) USER MOD Set 1.6: A 56 CYS SG : rot -30:sc= -46.6! USER MOD Set 2.1: A 15 THR OG1 : rot 163:sc= 1.13 USER MOD Set 2.2: A 23 TYR OH : rot 180:sc= -0.581 USER MOD Set 2.3: A 34 HIS :FLIP no HE2:sc= -15.1! C(o=-21!,f=-15!) USER MOD Set 3.1: A 11 CYS SG : rot -160:sc= -42.9! USER MOD Set 3.2: A 13 CYS SG : rot -137:sc= -41.6! USER MOD Set 3.3: A 37 CYS SG : rot -129:sc= -37.8! USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.135 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= -6.86! (180deg=-7.45!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.204 (180deg=-1.19) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.721 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0729 X(o=-0.073,f=-0.0073) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.167 F(o=-3!,f=-0.17) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -33:sc= -3.37! USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 SER OG : rot 65:sc= 0.56 USER MOD Single : A 59 THR OG1 : rot -92:sc= 0.138 USER MOD Single : B 1 ALA N :NH3+ -167:sc= -5.42! (180deg=-6.13!) USER MOD Single : B 3 THR OG1 : rot -70:sc= -1.99! USER MOD Single : B 5 GLN :FLIP amide:sc= -0.556 F(o=-4.4!,f=-0.56) USER MOD Single : B 6 THR OG1 : rot 56:sc= -0.635 USER MOD Single : B 9 LYS NZ :NH3+ 151:sc= -0.206 (180deg=-1.13) USER MOD Single : B 10 SER OG : rot 180:sc=0.000998 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0302) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.708 23.363 -24.532 1.00 0.00 N ATOM 2 CA GLY A 1 12.641 23.095 -25.998 1.00 0.00 C ATOM 3 C GLY A 1 11.460 22.178 -26.297 1.00 0.00 C ATOM 4 O GLY A 1 10.613 21.940 -25.437 1.00 0.00 O ATOM 0 H1 GLY A 1 12.720 24.390 -24.367 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.877 22.947 -24.065 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.573 22.939 -24.141 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.534 24.032 -26.545 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.568 22.632 -26.336 1.00 0.00 H new ATOM 9 N PRO A 2 11.396 21.667 -27.496 1.00 0.00 N ATOM 10 CA PRO A 2 10.295 20.753 -27.927 1.00 0.00 C ATOM 11 C PRO A 2 10.147 19.551 -26.994 1.00 0.00 C ATOM 12 O PRO A 2 9.100 18.904 -26.963 1.00 0.00 O ATOM 13 CB PRO A 2 10.713 20.308 -29.335 1.00 0.00 C ATOM 14 CG PRO A 2 11.665 21.356 -29.816 1.00 0.00 C ATOM 15 CD PRO A 2 12.364 21.905 -28.575 1.00 0.00 C ATOM 0 HA PRO A 2 9.324 21.248 -27.907 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.187 19.327 -29.312 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.849 20.229 -29.995 1.00 0.00 H new ATOM 0 HG2 PRO A 2 12.388 20.933 -30.514 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.136 22.148 -30.346 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.307 21.392 -28.387 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.593 22.965 -28.681 1.00 0.00 H new ATOM 23 N LEU A 3 11.202 19.259 -26.239 1.00 0.00 N ATOM 24 CA LEU A 3 11.178 18.131 -25.311 1.00 0.00 C ATOM 25 C LEU A 3 10.664 18.594 -23.949 1.00 0.00 C ATOM 26 O LEU A 3 11.238 19.493 -23.332 1.00 0.00 O ATOM 27 CB LEU A 3 12.597 17.558 -25.172 1.00 0.00 C ATOM 28 CG LEU A 3 12.551 16.081 -24.750 1.00 0.00 C ATOM 29 CD1 LEU A 3 11.699 15.919 -23.488 1.00 0.00 C ATOM 30 CD2 LEU A 3 11.957 15.230 -25.884 1.00 0.00 C ATOM 0 H LEU A 3 12.078 19.782 -26.250 1.00 0.00 H new ATOM 0 HA LEU A 3 10.513 17.357 -25.693 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.127 17.654 -26.120 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.156 18.134 -24.435 1.00 0.00 H new ATOM 0 HG LEU A 3 13.567 15.745 -24.541 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.674 14.868 -23.198 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.131 16.508 -22.679 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.685 16.265 -23.687 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.928 14.184 -25.577 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.946 15.572 -26.104 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.576 15.329 -26.776 1.00 0.00 H new ATOM 42 N GLY A 4 9.577 17.979 -23.489 1.00 50.00 N ATOM 43 CA GLY A 4 8.992 18.339 -22.200 1.00 50.00 C ATOM 44 C GLY A 4 9.371 17.333 -21.118 1.00 50.00 C ATOM 45 O GLY A 4 9.339 16.123 -21.339 1.00 50.00 O ATOM 0 H GLY A 4 9.087 17.235 -23.985 1.00 50.00 H new ATOM 0 HA2 GLY A 4 9.331 19.333 -21.910 1.00 50.00 H new ATOM 0 HA3 GLY A 4 7.907 18.386 -22.291 1.00 50.00 H new ATOM 49 N SER A 5 9.724 17.846 -19.945 1.00 50.00 N ATOM 50 CA SER A 5 10.101 16.993 -18.825 1.00 50.00 C ATOM 51 C SER A 5 8.943 16.081 -18.428 1.00 50.00 C ATOM 52 O SER A 5 9.151 14.996 -17.885 1.00 50.00 O ATOM 53 CB SER A 5 10.509 17.851 -17.627 1.00 50.00 C ATOM 54 OG SER A 5 11.001 17.009 -16.593 1.00 50.00 O ATOM 0 H SER A 5 9.757 18.846 -19.745 1.00 50.00 H new ATOM 0 HA SER A 5 10.945 16.376 -19.134 1.00 50.00 H new ATOM 0 HB2 SER A 5 11.274 18.569 -17.923 1.00 50.00 H new ATOM 0 HB3 SER A 5 9.655 18.426 -17.269 1.00 50.00 H new ATOM 0 HG SER A 5 11.265 17.556 -15.824 1.00 50.00 H new ATOM 60 N ASP A 6 7.722 16.533 -18.696 1.00 50.00 N ATOM 61 CA ASP A 6 6.534 15.758 -18.355 1.00 50.00 C ATOM 62 C ASP A 6 6.544 14.410 -19.068 1.00 50.00 C ATOM 63 O ASP A 6 6.837 14.327 -20.261 1.00 50.00 O ATOM 64 CB ASP A 6 5.276 16.535 -18.745 1.00 50.00 C ATOM 65 CG ASP A 6 4.033 15.799 -18.251 1.00 50.00 C ATOM 66 OD1 ASP A 6 4.193 14.814 -17.549 1.00 50.00 O ATOM 67 OD2 ASP A 6 2.942 16.231 -18.583 1.00 50.00 O ATOM 0 H ASP A 6 7.529 17.428 -19.146 1.00 50.00 H new ATOM 0 HA ASP A 6 6.536 15.583 -17.279 1.00 50.00 H new ATOM 0 HB2 ASP A 6 5.310 17.537 -18.316 1.00 50.00 H new ATOM 0 HB3 ASP A 6 5.233 16.653 -19.828 1.00 50.00 H new ATOM 73 N THR A 7 6.222 13.355 -18.324 1.00 50.00 N ATOM 74 CA THR A 7 6.196 12.008 -18.885 1.00 50.00 C ATOM 75 C THR A 7 4.882 11.754 -19.616 1.00 50.00 C ATOM 76 O THR A 7 3.910 12.489 -19.439 1.00 50.00 O ATOM 77 CB THR A 7 6.368 10.977 -17.768 1.00 50.00 C ATOM 78 OG1 THR A 7 5.171 10.906 -17.005 1.00 50.00 O ATOM 79 CG2 THR A 7 7.528 11.389 -16.861 1.00 50.00 C ATOM 0 H THR A 7 5.976 13.407 -17.335 1.00 50.00 H new ATOM 0 HA THR A 7 7.016 11.916 -19.597 1.00 50.00 H new ATOM 0 HB THR A 7 6.582 10.001 -18.205 1.00 50.00 H new ATOM 0 HG1 THR A 7 5.278 10.245 -16.290 1.00 50.00 H new ATOM 0 HG21 THR A 7 7.648 10.653 -16.066 1.00 50.00 H new ATOM 0 HG22 THR A 7 8.446 11.444 -17.446 1.00 50.00 H new ATOM 0 HG23 THR A 7 7.318 12.365 -16.423 1.00 50.00 H new ATOM 87 N LYS A 8 4.861 10.711 -20.440 1.00 25.00 N ATOM 88 CA LYS A 8 3.660 10.369 -21.194 1.00 25.00 C ATOM 89 C LYS A 8 2.604 9.739 -20.297 1.00 25.00 C ATOM 90 O LYS A 8 2.769 9.647 -19.080 1.00 25.00 O ATOM 91 CB LYS A 8 3.983 9.399 -22.331 1.00 50.00 C ATOM 92 CG LYS A 8 4.799 8.219 -21.790 1.00 50.00 C ATOM 93 CD LYS A 8 4.605 6.995 -22.693 1.00 50.00 C ATOM 94 CE LYS A 8 3.340 6.240 -22.274 1.00 50.00 C ATOM 95 NZ LYS A 8 3.165 5.043 -23.145 1.00 50.00 N ATOM 0 H LYS A 8 5.655 10.092 -20.602 1.00 25.00 H new ATOM 0 HA LYS A 8 3.271 11.299 -21.608 1.00 25.00 H new ATOM 0 HB2 LYS A 8 3.061 9.037 -22.786 1.00 50.00 H new ATOM 0 HB3 LYS A 8 4.543 9.913 -23.112 1.00 50.00 H new ATOM 0 HG2 LYS A 8 5.855 8.486 -21.745 1.00 50.00 H new ATOM 0 HG3 LYS A 8 4.486 7.985 -20.773 1.00 50.00 H new ATOM 0 HD2 LYS A 8 4.525 7.308 -23.734 1.00 50.00 H new ATOM 0 HD3 LYS A 8 5.472 6.338 -22.623 1.00 50.00 H new ATOM 0 HE2 LYS A 8 3.414 5.936 -21.230 1.00 50.00 H new ATOM 0 HE3 LYS A 8 2.471 6.892 -22.355 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 2.523 4.368 -22.683 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 2.762 5.334 -24.059 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 4.088 4.590 -23.302 1.00 50.00 H new ATOM 108 N LEU A 9 1.516 9.320 -20.925 1.00 16.66 N ATOM 109 CA LEU A 9 0.405 8.703 -20.219 1.00 16.66 C ATOM 110 C LEU A 9 0.836 7.407 -19.537 1.00 16.66 C ATOM 111 O LEU A 9 2.014 7.049 -19.538 1.00 16.66 O ATOM 112 CB LEU A 9 -0.726 8.410 -21.203 1.00 25.00 C ATOM 113 CG LEU A 9 -1.252 9.718 -21.806 1.00 25.00 C ATOM 114 CD1 LEU A 9 -0.176 10.375 -22.680 1.00 50.00 C ATOM 115 CD2 LEU A 9 -2.471 9.406 -22.670 1.00 50.00 C ATOM 0 H LEU A 9 1.379 9.398 -21.933 1.00 16.66 H new ATOM 0 HA LEU A 9 0.061 9.396 -19.451 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -0.368 7.753 -21.996 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -1.534 7.884 -20.694 1.00 25.00 H new ATOM 0 HG LEU A 9 -1.519 10.401 -21.000 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -0.565 11.302 -23.101 1.00 50.00 H new ATOM 0 HD12 LEU A 9 0.703 10.593 -22.073 1.00 50.00 H new ATOM 0 HD13 LEU A 9 0.100 9.698 -23.488 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.855 10.329 -23.105 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.186 8.720 -23.468 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -3.244 8.946 -22.055 1.00 50.00 H new ATOM 127 N TYR A 10 -0.133 6.721 -18.940 1.00 25.00 N ATOM 128 CA TYR A 10 0.118 5.479 -18.231 1.00 25.00 C ATOM 129 C TYR A 10 0.704 4.402 -19.149 1.00 25.00 C ATOM 130 O TYR A 10 1.883 4.445 -19.506 1.00 25.00 O ATOM 131 CB TYR A 10 -1.214 5.023 -17.645 1.00 25.00 C ATOM 132 CG TYR A 10 -1.840 6.194 -16.906 1.00 25.00 C ATOM 133 CD1 TYR A 10 -1.100 6.921 -15.960 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.162 6.559 -17.167 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.677 7.995 -15.285 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.733 7.641 -16.488 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.992 8.359 -15.550 1.00 25.00 C ATOM 138 OH TYR A 10 -3.563 9.423 -14.884 1.00 25.00 O ATOM 0 H TYR A 10 -1.111 7.012 -18.936 1.00 25.00 H new ATOM 0 HA TYR A 10 0.858 5.643 -17.447 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.878 4.676 -18.437 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.062 4.184 -16.966 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -0.076 6.646 -15.754 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.743 6.007 -17.891 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.102 8.545 -14.555 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.756 7.922 -16.692 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.487 9.542 -15.189 1.00 25.00 H new ATOM 148 N CYS A 11 -0.124 3.425 -19.491 1.00 16.66 N ATOM 149 CA CYS A 11 0.289 2.307 -20.324 1.00 16.66 C ATOM 150 C CYS A 11 1.287 2.721 -21.381 1.00 16.66 C ATOM 151 O CYS A 11 1.118 3.718 -22.084 1.00 16.66 O ATOM 152 CB CYS A 11 -0.945 1.686 -21.009 1.00 16.66 C ATOM 153 SG CYS A 11 -0.443 0.519 -22.337 1.00 16.66 S ATOM 0 H CYS A 11 -1.100 3.386 -19.198 1.00 16.66 H new ATOM 0 HA CYS A 11 0.772 1.578 -19.674 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.551 1.162 -20.270 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.568 2.475 -21.430 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.436 0.341 -23.156 1.00 16.66 H new ATOM 158 N ILE A 12 2.324 1.903 -21.487 1.00 16.66 N ATOM 159 CA ILE A 12 3.376 2.106 -22.459 1.00 16.66 C ATOM 160 C ILE A 12 2.737 2.269 -23.831 1.00 16.66 C ATOM 161 O ILE A 12 3.394 2.584 -24.822 1.00 16.66 O ATOM 162 CB ILE A 12 4.298 0.882 -22.411 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.552 -0.340 -22.959 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.690 0.604 -20.951 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.452 -1.575 -22.884 1.00 50.00 C ATOM 0 H ILE A 12 2.455 1.080 -20.899 1.00 16.66 H new ATOM 0 HA ILE A 12 3.962 3.000 -22.246 1.00 16.66 H new ATOM 0 HB ILE A 12 5.188 1.074 -23.010 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.640 -0.508 -22.386 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.251 -0.161 -23.991 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.346 -0.266 -20.910 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.210 1.471 -20.543 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.792 0.410 -20.364 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.916 -2.440 -23.275 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.351 -1.407 -23.477 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.731 -1.759 -21.847 1.00 50.00 H new ATOM 177 N CYS A 13 1.431 2.039 -23.843 1.00 16.66 N ATOM 178 CA CYS A 13 0.619 2.135 -25.042 1.00 16.66 C ATOM 179 C CYS A 13 0.129 3.575 -25.249 1.00 16.66 C ATOM 180 O CYS A 13 -0.439 3.898 -26.291 1.00 16.66 O ATOM 181 CB CYS A 13 -0.574 1.179 -24.898 1.00 16.66 C ATOM 182 SG CYS A 13 -0.443 0.291 -23.294 1.00 16.66 S ATOM 0 H CYS A 13 0.903 1.778 -23.010 1.00 16.66 H new ATOM 0 HA CYS A 13 1.214 1.859 -25.912 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.510 1.736 -24.944 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.586 0.466 -25.723 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.735 -0.964 -23.468 1.00 16.66 H new ATOM 187 N LYS A 14 0.360 4.427 -24.244 1.00 16.66 N ATOM 188 CA LYS A 14 -0.046 5.838 -24.305 1.00 16.66 C ATOM 189 C LYS A 14 -1.566 6.006 -24.197 1.00 16.66 C ATOM 190 O LYS A 14 -2.242 6.219 -25.202 1.00 16.66 O ATOM 191 CB LYS A 14 0.448 6.482 -25.606 1.00 25.00 C ATOM 192 CG LYS A 14 1.975 6.422 -25.656 1.00 25.00 C ATOM 193 CD LYS A 14 2.479 7.174 -26.891 1.00 25.00 C ATOM 194 CE LYS A 14 3.995 7.012 -27.001 1.00 25.00 C ATOM 195 NZ LYS A 14 4.342 5.564 -26.985 1.00 25.00 N ATOM 0 H LYS A 14 0.827 4.164 -23.376 1.00 16.66 H new ATOM 0 HA LYS A 14 0.410 6.338 -23.450 1.00 16.66 H new ATOM 0 HB2 LYS A 14 0.025 5.962 -26.465 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.112 7.517 -25.662 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.396 6.863 -24.752 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.307 5.384 -25.689 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.995 6.788 -27.788 1.00 25.00 H new ATOM 0 HD3 LYS A 14 2.219 8.230 -26.818 1.00 25.00 H new ATOM 0 HE2 LYS A 14 4.355 7.473 -27.921 1.00 25.00 H new ATOM 0 HE3 LYS A 14 4.487 7.524 -26.174 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.236 5.416 -27.495 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 4.447 5.243 -26.001 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 3.585 5.021 -27.448 1.00 25.00 H new ATOM 208 N THR A 15 -2.098 5.916 -22.972 1.00 25.00 N ATOM 209 CA THR A 15 -3.543 6.067 -22.763 1.00 25.00 C ATOM 210 C THR A 15 -3.851 6.571 -21.346 1.00 25.00 C ATOM 211 O THR A 15 -3.115 6.285 -20.402 1.00 25.00 O ATOM 212 CB THR A 15 -4.230 4.717 -22.997 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.262 3.690 -22.870 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.839 4.668 -24.402 1.00 50.00 C ATOM 0 H THR A 15 -1.560 5.742 -22.123 1.00 25.00 H new ATOM 0 HA THR A 15 -3.921 6.805 -23.470 1.00 25.00 H new ATOM 0 HB THR A 15 -5.026 4.582 -22.265 1.00 50.00 H new ATOM 0 HG1 THR A 15 -3.713 2.830 -22.740 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.324 3.704 -24.555 1.00 50.00 H new ATOM 0 HG22 THR A 15 -5.575 5.465 -24.508 1.00 50.00 H new ATOM 0 HG23 THR A 15 -4.052 4.800 -25.144 1.00 50.00 H new ATOM 222 N PRO A 16 -4.930 7.310 -21.186 1.00 50.00 N ATOM 223 CA PRO A 16 -5.352 7.864 -19.859 1.00 50.00 C ATOM 224 C PRO A 16 -5.949 6.794 -18.946 1.00 50.00 C ATOM 225 O PRO A 16 -6.080 5.633 -19.335 1.00 50.00 O ATOM 226 CB PRO A 16 -6.402 8.914 -20.231 1.00 50.00 C ATOM 227 CG PRO A 16 -6.995 8.423 -21.510 1.00 50.00 C ATOM 228 CD PRO A 16 -5.871 7.700 -22.254 1.00 50.00 C ATOM 0 HA PRO A 16 -4.511 8.270 -19.297 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.160 9.008 -19.454 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.950 9.898 -20.356 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.830 7.750 -21.318 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.383 9.252 -22.102 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.245 6.830 -22.794 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.395 8.350 -22.988 1.00 50.00 H new ATOM 236 N TYR A 17 -6.302 7.192 -17.722 1.00 25.00 N ATOM 237 CA TYR A 17 -6.872 6.259 -16.762 1.00 25.00 C ATOM 238 C TYR A 17 -8.342 6.062 -17.031 1.00 25.00 C ATOM 239 O TYR A 17 -9.105 7.021 -17.157 1.00 25.00 O ATOM 240 CB TYR A 17 -6.729 6.778 -15.328 1.00 25.00 C ATOM 241 CG TYR A 17 -6.968 5.679 -14.301 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.187 4.346 -14.686 1.00 25.00 C ATOM 243 CD2 TYR A 17 -6.951 6.003 -12.942 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.391 3.358 -13.716 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.154 5.010 -11.978 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.376 3.689 -12.365 1.00 50.00 C ATOM 247 OH TYR A 17 -7.576 2.714 -11.410 1.00 50.00 O ATOM 0 H TYR A 17 -6.202 8.147 -17.379 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.330 5.320 -16.870 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.731 7.193 -15.190 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.438 7.590 -15.163 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.198 4.083 -15.733 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.780 7.024 -12.635 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.561 2.335 -14.017 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.139 5.268 -10.929 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.533 3.117 -10.518 1.00 50.00 H new ATOM 257 N ASP A 18 -8.731 4.817 -17.091 1.00 25.00 N ATOM 258 CA ASP A 18 -10.110 4.468 -17.313 1.00 25.00 C ATOM 259 C ASP A 18 -10.468 3.278 -16.442 1.00 25.00 C ATOM 260 O ASP A 18 -9.841 2.224 -16.536 1.00 25.00 O ATOM 261 CB ASP A 18 -10.311 4.134 -18.783 1.00 50.00 C ATOM 262 CG ASP A 18 -10.406 5.415 -19.611 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.452 5.307 -20.825 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.429 6.480 -19.019 1.00 50.00 O ATOM 0 H ASP A 18 -8.105 4.018 -16.988 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.758 5.304 -17.051 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.482 3.523 -19.140 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.219 3.544 -18.908 1.00 50.00 H new ATOM 270 N GLU A 19 -11.468 3.446 -15.589 1.00 25.00 N ATOM 271 CA GLU A 19 -11.879 2.362 -14.711 1.00 25.00 C ATOM 272 C GLU A 19 -12.288 1.156 -15.547 1.00 25.00 C ATOM 273 O GLU A 19 -12.759 0.146 -15.024 1.00 25.00 O ATOM 274 CB GLU A 19 -13.040 2.809 -13.824 1.00 50.00 C ATOM 275 CG GLU A 19 -12.592 3.984 -12.951 1.00 50.00 C ATOM 276 CD GLU A 19 -13.712 4.378 -11.995 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.653 5.011 -12.445 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.612 4.043 -10.826 1.00 50.00 O ATOM 0 H GLU A 19 -12.002 4.309 -15.487 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.042 2.086 -14.069 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.890 3.103 -14.440 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.372 1.982 -13.197 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.701 3.710 -12.387 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.323 4.833 -13.579 1.00 50.00 H new ATOM 286 N SER A 20 -12.067 1.272 -16.852 1.00 50.00 N ATOM 287 CA SER A 20 -12.370 0.190 -17.785 1.00 50.00 C ATOM 288 C SER A 20 -11.064 -0.498 -18.120 1.00 50.00 C ATOM 289 O SER A 20 -11.021 -1.563 -18.736 1.00 50.00 O ATOM 290 CB SER A 20 -13.014 0.744 -19.056 1.00 50.00 C ATOM 291 OG SER A 20 -14.370 1.076 -18.789 1.00 50.00 O ATOM 0 H SER A 20 -11.678 2.107 -17.290 1.00 50.00 H new ATOM 0 HA SER A 20 -13.073 -0.512 -17.337 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.472 1.626 -19.397 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.959 0.006 -19.857 1.00 50.00 H new ATOM 0 HG SER A 20 -14.785 1.433 -19.602 1.00 50.00 H new ATOM 297 N LYS A 21 -10.004 0.151 -17.670 1.00 16.66 N ATOM 298 CA LYS A 21 -8.653 -0.310 -17.845 1.00 16.66 C ATOM 299 C LYS A 21 -8.091 -0.502 -16.457 1.00 16.66 C ATOM 300 O LYS A 21 -8.222 0.381 -15.612 1.00 16.66 O ATOM 301 CB LYS A 21 -7.880 0.778 -18.594 1.00 16.66 C ATOM 302 CG LYS A 21 -6.954 0.148 -19.619 1.00 16.66 C ATOM 303 CD LYS A 21 -7.761 -0.313 -20.839 1.00 25.00 C ATOM 304 CE LYS A 21 -6.810 -0.811 -21.929 1.00 50.00 C ATOM 305 NZ LYS A 21 -7.585 -1.546 -22.968 1.00 50.00 N ATOM 0 H LYS A 21 -10.069 1.033 -17.162 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.589 -1.239 -18.412 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.577 1.455 -19.089 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.302 1.375 -17.889 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.194 0.867 -19.925 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.431 -0.700 -19.177 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.449 -1.108 -20.552 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.366 0.510 -21.219 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -6.284 0.031 -22.380 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.053 -1.464 -21.495 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -6.938 -1.884 -23.709 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -8.067 -2.358 -22.532 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -8.291 -0.909 -23.389 1.00 50.00 H new ATOM 318 N PHE A 22 -7.491 -1.643 -16.203 1.00 16.66 N ATOM 319 CA PHE A 22 -6.948 -1.882 -14.886 1.00 16.66 C ATOM 320 C PHE A 22 -5.454 -1.839 -14.932 1.00 16.66 C ATOM 321 O PHE A 22 -4.835 -2.176 -15.943 1.00 16.66 O ATOM 322 CB PHE A 22 -7.418 -3.183 -14.336 1.00 16.66 C ATOM 323 CG PHE A 22 -6.868 -4.257 -15.193 1.00 16.66 C ATOM 324 CD1 PHE A 22 -5.613 -4.777 -14.911 1.00 16.66 C ATOM 325 CD2 PHE A 22 -7.594 -4.702 -16.290 1.00 16.66 C ATOM 326 CE1 PHE A 22 -5.069 -5.750 -15.731 1.00 16.66 C ATOM 327 CE2 PHE A 22 -7.064 -5.681 -17.114 1.00 16.66 C ATOM 328 CZ PHE A 22 -5.793 -6.211 -16.842 1.00 16.66 C ATOM 0 H PHE A 22 -7.368 -2.403 -16.872 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.304 -1.094 -14.222 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.084 -3.306 -13.306 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.507 -3.223 -14.324 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -5.061 -4.423 -14.053 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -8.568 -4.286 -16.500 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -4.090 -6.154 -15.517 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -7.628 -6.036 -17.964 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.374 -6.971 -17.485 1.00 16.66 H new ATOM 338 N TYR A 23 -4.888 -1.340 -13.860 1.00 16.66 N ATOM 339 CA TYR A 23 -3.469 -1.142 -13.814 1.00 16.66 C ATOM 340 C TYR A 23 -2.723 -1.862 -12.740 1.00 16.66 C ATOM 341 O TYR A 23 -3.249 -2.423 -11.779 1.00 16.66 O ATOM 342 CB TYR A 23 -3.228 0.321 -13.607 1.00 16.66 C ATOM 343 CG TYR A 23 -3.892 1.043 -14.725 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.270 1.205 -14.716 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.136 1.548 -15.767 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.889 1.878 -15.753 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.751 2.222 -16.802 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.133 2.396 -16.803 1.00 50.00 C ATOM 349 OH TYR A 23 -5.748 3.069 -17.838 1.00 50.00 O ATOM 0 H TYR A 23 -5.389 -1.066 -13.015 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.094 -1.548 -14.754 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.632 0.645 -12.648 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.159 0.536 -13.592 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.857 0.807 -13.902 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.064 1.415 -15.771 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.962 2.003 -15.749 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.159 2.616 -17.614 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.072 3.364 -18.484 1.00 50.00 H new ATOM 359 N ILE A 24 -1.446 -1.729 -12.954 1.00 16.66 N ATOM 360 CA ILE A 24 -0.404 -2.238 -12.087 1.00 16.66 C ATOM 361 C ILE A 24 0.769 -1.278 -12.226 1.00 16.66 C ATOM 362 O ILE A 24 1.207 -0.998 -13.347 1.00 16.66 O ATOM 363 CB ILE A 24 0.030 -3.663 -12.468 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.459 -3.709 -13.942 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.099 -4.679 -12.209 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.572 -3.019 -14.839 1.00 16.66 C ATOM 0 H ILE A 24 -1.079 -1.242 -13.772 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.768 -2.299 -11.062 1.00 16.66 H new ATOM 0 HB ILE A 24 0.878 -3.937 -11.841 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.428 -3.224 -14.057 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.582 -4.746 -14.256 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.761 -5.677 -12.488 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.363 -4.668 -11.152 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.972 -4.412 -12.804 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.242 -3.067 -15.877 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.534 -3.522 -14.741 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.675 -1.976 -14.539 1.00 16.66 H new ATOM 378 N GLY A 25 1.228 -0.717 -11.113 1.00 16.66 N ATOM 379 CA GLY A 25 2.297 0.269 -11.167 1.00 16.66 C ATOM 380 C GLY A 25 3.704 -0.315 -11.085 1.00 16.66 C ATOM 381 O GLY A 25 4.046 -1.034 -10.146 1.00 16.66 O ATOM 0 H GLY A 25 0.882 -0.925 -10.176 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.206 0.834 -12.095 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.163 0.976 -10.348 1.00 16.66 H new ATOM 385 N CYS A 26 4.532 0.079 -12.052 1.00 16.66 N ATOM 386 CA CYS A 26 5.930 -0.309 -12.089 1.00 16.66 C ATOM 387 C CYS A 26 6.497 -0.069 -10.688 1.00 16.66 C ATOM 388 O CYS A 26 6.660 1.076 -10.270 1.00 16.66 O ATOM 389 CB CYS A 26 6.633 0.604 -13.124 1.00 16.66 C ATOM 390 SG CYS A 26 7.945 -0.276 -14.086 1.00 16.66 S ATOM 0 H CYS A 26 4.247 0.676 -12.829 1.00 16.66 H new ATOM 0 HA CYS A 26 6.073 -1.352 -12.370 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.889 1.002 -13.814 1.00 16.66 H new ATOM 0 HB3 CYS A 26 7.077 1.455 -12.608 1.00 16.66 H new ATOM 395 N ASP A 27 6.772 -1.143 -9.955 1.00 16.66 N ATOM 396 CA ASP A 27 7.288 -1.004 -8.603 1.00 16.66 C ATOM 397 C ASP A 27 8.639 -0.350 -8.670 1.00 16.66 C ATOM 398 O ASP A 27 9.040 0.412 -7.789 1.00 16.66 O ATOM 399 CB ASP A 27 7.409 -2.373 -7.934 1.00 25.00 C ATOM 400 CG ASP A 27 7.700 -2.203 -6.447 1.00 25.00 C ATOM 401 OD1 ASP A 27 7.698 -1.072 -5.990 1.00 25.00 O ATOM 402 OD2 ASP A 27 7.920 -3.205 -5.787 1.00 25.00 O ATOM 0 H ASP A 27 6.648 -2.105 -10.271 1.00 16.66 H new ATOM 0 HA ASP A 27 6.604 -0.394 -8.014 1.00 16.66 H new ATOM 0 HB2 ASP A 27 6.486 -2.936 -8.070 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.206 -2.948 -8.405 1.00 25.00 H new ATOM 408 N ARG A 28 9.331 -0.673 -9.739 1.00 16.66 N ATOM 409 CA ARG A 28 10.650 -0.151 -9.977 1.00 16.66 C ATOM 410 C ARG A 28 10.613 1.019 -10.962 1.00 16.66 C ATOM 411 O ARG A 28 11.427 1.937 -10.860 1.00 16.66 O ATOM 412 CB ARG A 28 11.525 -1.280 -10.510 1.00 16.66 C ATOM 413 CG ARG A 28 12.826 -0.707 -11.044 1.00 16.66 C ATOM 414 CD ARG A 28 13.637 -1.811 -11.720 1.00 50.00 C ATOM 415 NE ARG A 28 13.954 -2.866 -10.765 1.00 50.00 N ATOM 416 CZ ARG A 28 14.922 -2.713 -9.869 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.607 -1.603 -9.831 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.189 -3.672 -9.026 1.00 50.00 N ATOM 0 H ARG A 28 8.992 -1.305 -10.465 1.00 16.66 H new ATOM 0 HA ARG A 28 11.064 0.231 -9.044 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.731 -1.999 -9.717 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.001 -1.818 -11.300 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.618 0.092 -11.756 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.402 -0.266 -10.230 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.073 -2.226 -12.556 1.00 50.00 H new ATOM 0 HD3 ARG A 28 14.557 -1.395 -12.131 1.00 50.00 H new ATOM 0 HE ARG A 28 13.423 -3.737 -10.785 1.00 50.00 H new ATOM 0 HH11 ARG A 28 15.399 -0.853 -10.490 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.350 -1.486 -9.143 1.00 50.00 H new ATOM 0 HH21 ARG A 28 14.654 -4.540 -9.055 1.00 50.00 H new ATOM 0 HH22 ARG A 28 15.933 -3.554 -8.338 1.00 50.00 H new ATOM 431 N CYS A 29 9.686 0.992 -11.928 1.00 16.66 N ATOM 432 CA CYS A 29 9.620 2.071 -12.899 1.00 16.66 C ATOM 433 C CYS A 29 8.748 3.221 -12.377 1.00 16.66 C ATOM 434 O CYS A 29 8.985 4.381 -12.703 1.00 16.66 O ATOM 435 CB CYS A 29 9.087 1.557 -14.244 1.00 16.66 C ATOM 436 SG CYS A 29 8.591 -0.243 -14.163 1.00 16.66 S ATOM 0 H CYS A 29 8.993 0.254 -12.050 1.00 16.66 H new ATOM 0 HA CYS A 29 10.630 2.452 -13.053 1.00 16.66 H new ATOM 0 HB2 CYS A 29 8.228 2.156 -14.546 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.851 1.688 -15.010 1.00 16.66 H new ATOM 0 HG CYS A 29 8.152 -0.625 -15.326 1.00 16.66 H new ATOM 441 N GLN A 30 7.770 2.880 -11.534 1.00 16.66 N ATOM 442 CA GLN A 30 6.878 3.868 -10.915 1.00 16.66 C ATOM 443 C GLN A 30 5.656 4.256 -11.778 1.00 16.66 C ATOM 444 O GLN A 30 5.005 5.254 -11.470 1.00 16.66 O ATOM 445 CB GLN A 30 7.681 5.134 -10.542 1.00 16.66 C ATOM 446 CG GLN A 30 7.511 6.234 -11.605 1.00 16.66 C ATOM 447 CD GLN A 30 8.713 7.172 -11.583 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.902 7.919 -10.621 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.544 7.179 -12.588 1.00 16.66 N ATOM 0 H GLN A 30 7.573 1.917 -11.261 1.00 16.66 H new ATOM 0 HA GLN A 30 6.472 3.389 -10.024 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.348 5.506 -9.573 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.737 4.882 -10.441 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.409 5.784 -12.592 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.597 6.797 -11.415 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.387 6.561 -13.384 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.351 7.803 -12.578 1.00 16.66 H new ATOM 458 N ASN A 31 5.304 3.493 -12.831 1.00 16.66 N ATOM 459 CA ASN A 31 4.134 3.855 -13.626 1.00 16.66 C ATOM 460 C ASN A 31 3.265 2.659 -13.942 1.00 16.66 C ATOM 461 O ASN A 31 3.605 1.524 -13.620 1.00 16.66 O ATOM 462 CB ASN A 31 4.497 4.606 -14.881 1.00 16.66 C ATOM 463 CG ASN A 31 5.415 3.778 -15.770 1.00 16.66 C ATOM 464 OD1 ASN A 31 6.150 2.844 -15.241 1.00 50.00 O flip ATOM 465 ND2 ASN A 31 5.466 3.993 -16.982 1.00 50.00 N flip ATOM 0 H ASN A 31 5.797 2.654 -13.136 1.00 16.66 H new ATOM 0 HA ASN A 31 3.549 4.532 -13.003 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.591 4.864 -15.429 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.988 5.543 -14.618 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.889 4.726 -17.395 1.00 50.00 H new ATOM 0 HD22 ASN A 31 6.085 3.438 -17.573 1.00 50.00 H new ATOM 472 N TRP A 32 2.092 2.941 -14.499 1.00 16.66 N ATOM 473 CA TRP A 32 1.113 1.898 -14.759 1.00 16.66 C ATOM 474 C TRP A 32 0.770 1.643 -16.217 1.00 16.66 C ATOM 475 O TRP A 32 0.730 2.562 -17.037 1.00 16.66 O ATOM 476 CB TRP A 32 -0.180 2.350 -14.163 1.00 16.66 C ATOM 477 CG TRP A 32 0.114 3.668 -13.687 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.161 4.784 -14.407 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.538 3.973 -12.403 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.525 5.815 -13.576 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.795 5.340 -12.314 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.692 3.173 -11.308 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.215 5.891 -11.136 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.109 3.703 -10.141 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.379 5.060 -10.035 1.00 16.66 C ATOM 0 H TRP A 32 1.799 3.878 -14.777 1.00 16.66 H new ATOM 0 HA TRP A 32 1.558 0.990 -14.352 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.981 2.360 -14.902 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.500 1.693 -13.354 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.050 4.866 -15.463 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.586 6.794 -13.855 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.480 2.116 -11.377 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.415 6.950 -11.063 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.234 3.065 -9.279 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.717 5.471 -9.095 1.00 16.66 H new ATOM 496 N TYR A 33 0.394 0.407 -16.485 1.00 16.66 N ATOM 497 CA TYR A 33 -0.108 0.036 -17.809 1.00 16.66 C ATOM 498 C TYR A 33 -1.269 -0.934 -17.635 1.00 16.66 C ATOM 499 O TYR A 33 -1.435 -1.510 -16.550 1.00 16.66 O ATOM 500 CB TYR A 33 0.992 -0.606 -18.655 1.00 16.66 C ATOM 501 CG TYR A 33 2.300 -0.267 -18.028 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.776 -1.071 -17.008 1.00 16.66 C ATOM 503 CD2 TYR A 33 3.014 0.863 -18.434 1.00 16.66 C ATOM 504 CE1 TYR A 33 3.967 -0.759 -16.382 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.218 1.178 -17.816 1.00 16.66 C ATOM 506 CZ TYR A 33 4.702 0.370 -16.783 1.00 50.00 C ATOM 507 OH TYR A 33 5.888 0.687 -16.157 1.00 50.00 O ATOM 0 H TYR A 33 0.423 -0.359 -15.812 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.443 0.933 -18.329 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.858 -1.687 -18.700 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.952 -0.236 -19.680 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.217 -1.942 -16.701 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.631 1.490 -19.226 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.335 -1.384 -15.582 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.779 2.045 -18.133 1.00 16.66 H new ATOM 0 HH TYR A 33 5.775 1.513 -15.641 1.00 50.00 H new ATOM 517 N HIS A 34 -2.062 -1.128 -18.690 1.00 16.66 N ATOM 518 CA HIS A 34 -3.154 -2.067 -18.612 1.00 16.66 C ATOM 519 C HIS A 34 -2.578 -3.442 -18.792 1.00 16.66 C ATOM 520 O HIS A 34 -1.777 -3.669 -19.693 1.00 16.66 O ATOM 521 CB HIS A 34 -4.193 -1.833 -19.711 1.00 16.66 C ATOM 522 CG HIS A 34 -4.082 -0.430 -20.210 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.964 0.752 -19.549 1.00 16.66 N flip ATOM 524 CD2 HIS A 34 -4.088 -0.116 -21.557 1.00 16.66 C flip ATOM 525 CE1 HIS A 34 -3.899 1.800 -20.461 1.00 16.66 C flip ATOM 526 NE2 HIS A 34 -3.980 1.217 -21.659 1.00 16.66 N flip ATOM 0 H HIS A 34 -1.963 -0.652 -19.587 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.652 -1.946 -17.650 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.036 -2.535 -20.530 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.195 -2.014 -19.323 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -3.928 0.855 -18.535 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -4.165 -0.816 -22.376 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.804 2.854 -20.247 1.00 16.66 H new ATOM 534 N GLY A 35 -2.966 -4.349 -17.939 1.00 16.66 N ATOM 535 CA GLY A 35 -2.452 -5.693 -18.037 1.00 16.66 C ATOM 536 C GLY A 35 -2.375 -6.131 -19.496 1.00 16.66 C ATOM 537 O GLY A 35 -1.422 -6.795 -19.905 1.00 16.66 O ATOM 0 H GLY A 35 -3.626 -4.190 -17.178 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.462 -5.744 -17.583 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.094 -6.376 -17.480 1.00 16.66 H new ATOM 541 N ARG A 36 -3.364 -5.726 -20.286 1.00 16.66 N ATOM 542 CA ARG A 36 -3.370 -6.055 -21.705 1.00 16.66 C ATOM 543 C ARG A 36 -2.278 -5.253 -22.385 1.00 16.66 C ATOM 544 O ARG A 36 -1.656 -5.691 -23.352 1.00 16.66 O ATOM 545 CB ARG A 36 -4.728 -5.698 -22.332 1.00 16.66 C ATOM 546 CG ARG A 36 -5.853 -5.919 -21.314 1.00 16.66 C ATOM 547 CD ARG A 36 -5.589 -7.196 -20.519 1.00 50.00 C ATOM 548 NE ARG A 36 -6.841 -7.742 -20.008 1.00 50.00 N ATOM 549 CZ ARG A 36 -7.756 -8.254 -20.826 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.542 -8.273 -22.113 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.867 -8.735 -20.342 1.00 50.00 N ATOM 0 H ARG A 36 -4.163 -5.175 -19.971 1.00 16.66 H new ATOM 0 HA ARG A 36 -3.198 -7.124 -21.833 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.724 -4.659 -22.661 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.902 -6.311 -23.216 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -5.917 -5.066 -20.638 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -6.812 -5.991 -21.828 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.096 -7.932 -21.154 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -4.912 -6.984 -19.691 1.00 50.00 H new ATOM 0 HE ARG A 36 -7.018 -7.731 -19.004 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -6.673 -7.895 -22.491 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.243 -8.666 -22.741 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -9.034 -8.719 -19.336 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.569 -9.128 -20.969 1.00 50.00 H new ATOM 564 N CYS A 37 -2.073 -4.063 -21.849 1.00 16.66 N ATOM 565 CA CYS A 37 -1.078 -3.143 -22.358 1.00 16.66 C ATOM 566 C CYS A 37 0.321 -3.669 -22.096 1.00 16.66 C ATOM 567 O CYS A 37 1.175 -3.710 -22.982 1.00 16.66 O ATOM 568 CB CYS A 37 -1.253 -1.813 -21.633 1.00 16.66 C ATOM 569 SG CYS A 37 -0.661 -0.413 -22.662 1.00 16.66 S ATOM 0 H CYS A 37 -2.594 -3.709 -21.047 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.207 -3.025 -23.434 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.304 -1.667 -21.385 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.704 -1.834 -20.692 1.00 16.66 H new ATOM 0 HG CYS A 37 0.157 0.321 -21.967 1.00 16.66 H new ATOM 574 N VAL A 38 0.530 -4.059 -20.855 1.00 16.66 N ATOM 575 CA VAL A 38 1.807 -4.581 -20.411 1.00 16.66 C ATOM 576 C VAL A 38 1.944 -6.050 -20.819 1.00 16.66 C ATOM 577 O VAL A 38 3.035 -6.620 -20.766 1.00 16.66 O ATOM 578 CB VAL A 38 1.892 -4.403 -18.885 1.00 16.66 C ATOM 579 CG1 VAL A 38 0.488 -4.362 -18.301 1.00 16.66 C ATOM 580 CG2 VAL A 38 2.624 -5.567 -18.243 1.00 16.66 C ATOM 0 H VAL A 38 -0.181 -4.023 -20.125 1.00 16.66 H new ATOM 0 HA VAL A 38 2.630 -4.040 -20.879 1.00 16.66 H new ATOM 0 HB VAL A 38 2.429 -3.476 -18.685 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.547 -4.236 -17.220 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.062 -3.527 -18.734 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -0.029 -5.294 -18.530 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.671 -5.417 -17.164 1.00 16.66 H new ATOM 0 HG22 VAL A 38 2.093 -6.494 -18.458 1.00 16.66 H new ATOM 0 HG23 VAL A 38 3.635 -5.627 -18.645 1.00 16.66 H new ATOM 590 N GLY A 39 0.831 -6.652 -21.237 1.00 16.66 N ATOM 591 CA GLY A 39 0.842 -8.052 -21.663 1.00 16.66 C ATOM 592 C GLY A 39 0.814 -9.002 -20.468 1.00 16.66 C ATOM 593 O GLY A 39 1.591 -9.956 -20.411 1.00 16.66 O ATOM 0 H GLY A 39 -0.081 -6.198 -21.290 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.019 -8.245 -22.303 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.733 -8.244 -22.261 1.00 16.66 H new ATOM 597 N ILE A 40 -0.063 -8.726 -19.505 1.00 16.66 N ATOM 598 CA ILE A 40 -0.155 -9.555 -18.302 1.00 16.66 C ATOM 599 C ILE A 40 -1.580 -10.049 -18.049 1.00 16.66 C ATOM 600 O ILE A 40 -2.530 -9.623 -18.707 1.00 16.66 O ATOM 601 CB ILE A 40 0.354 -8.774 -17.088 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.246 -9.695 -16.248 1.00 16.66 C ATOM 603 CG2 ILE A 40 -0.821 -8.262 -16.251 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.511 -9.063 -14.881 1.00 16.66 C ATOM 0 H ILE A 40 -0.715 -7.942 -19.532 1.00 16.66 H new ATOM 0 HA ILE A 40 0.470 -10.433 -18.461 1.00 16.66 H new ATOM 0 HB ILE A 40 0.930 -7.911 -17.423 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.765 -10.665 -16.122 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.189 -9.872 -16.765 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.442 -7.709 -15.392 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.443 -7.605 -16.860 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.416 -9.107 -15.905 1.00 16.66 H new ATOM 0 HD11 ILE A 40 2.146 -9.724 -14.291 1.00 16.66 H new ATOM 0 HD12 ILE A 40 2.011 -8.104 -15.014 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.565 -8.909 -14.362 1.00 16.66 H new ATOM 616 N LEU A 41 -1.704 -10.957 -17.082 1.00 16.66 N ATOM 617 CA LEU A 41 -2.993 -11.530 -16.721 1.00 16.66 C ATOM 618 C LEU A 41 -4.005 -10.452 -16.376 1.00 16.66 C ATOM 619 O LEU A 41 -3.672 -9.281 -16.195 1.00 16.66 O ATOM 620 CB LEU A 41 -2.882 -12.495 -15.547 1.00 25.00 C ATOM 621 CG LEU A 41 -1.697 -13.439 -15.760 1.00 25.00 C ATOM 622 CD1 LEU A 41 -1.672 -14.484 -14.643 1.00 50.00 C ATOM 623 CD2 LEU A 41 -1.838 -14.140 -17.115 1.00 50.00 C ATOM 0 H LEU A 41 -0.920 -11.311 -16.534 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.334 -12.080 -17.598 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.753 -11.939 -14.619 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.803 -13.070 -15.449 1.00 25.00 H new ATOM 0 HG LEU A 41 -0.769 -12.867 -15.744 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.828 -15.157 -14.794 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.570 -13.984 -13.680 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.600 -15.056 -14.659 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -0.994 -14.812 -17.266 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.765 -14.712 -17.134 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -1.855 -13.395 -17.910 1.00 50.00 H new ATOM 635 N GLN A 42 -5.247 -10.883 -16.308 1.00 16.66 N ATOM 636 CA GLN A 42 -6.366 -10.012 -16.005 1.00 16.66 C ATOM 637 C GLN A 42 -6.421 -9.722 -14.515 1.00 16.66 C ATOM 638 O GLN A 42 -6.447 -8.568 -14.087 1.00 16.66 O ATOM 639 CB GLN A 42 -7.626 -10.745 -16.435 1.00 16.66 C ATOM 640 CG GLN A 42 -8.887 -9.964 -16.064 1.00 16.66 C ATOM 641 CD GLN A 42 -10.070 -10.916 -16.128 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.839 -12.190 -16.315 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -11.221 -10.501 -15.998 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.512 -11.856 -16.463 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.266 -9.060 -16.527 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.603 -10.908 -17.512 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.654 -11.728 -15.964 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.792 -9.542 -15.064 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.033 -9.129 -16.750 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.391 -9.506 -15.853 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -12.005 -11.152 -16.036 1.00 25.00 H new ATOM 652 N SER A 43 -6.439 -10.792 -13.738 1.00 16.66 N ATOM 653 CA SER A 43 -6.494 -10.683 -12.294 1.00 16.66 C ATOM 654 C SER A 43 -5.150 -10.197 -11.752 1.00 16.66 C ATOM 655 O SER A 43 -5.058 -9.735 -10.617 1.00 16.66 O ATOM 656 CB SER A 43 -6.870 -12.038 -11.697 1.00 50.00 C ATOM 657 OG SER A 43 -8.085 -12.483 -12.284 1.00 50.00 O ATOM 0 H SER A 43 -6.416 -11.750 -14.088 1.00 16.66 H new ATOM 0 HA SER A 43 -7.253 -9.954 -12.010 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.077 -12.763 -11.880 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.983 -11.955 -10.616 1.00 50.00 H new ATOM 0 HG SER A 43 -8.331 -13.353 -11.906 1.00 50.00 H new ATOM 663 N GLU A 44 -4.116 -10.283 -12.589 1.00 16.66 N ATOM 664 CA GLU A 44 -2.775 -9.835 -12.206 1.00 16.66 C ATOM 665 C GLU A 44 -2.848 -8.516 -11.469 1.00 16.66 C ATOM 666 O GLU A 44 -1.904 -8.111 -10.804 1.00 16.66 O ATOM 667 CB GLU A 44 -1.896 -9.699 -13.440 1.00 16.66 C ATOM 668 CG GLU A 44 -0.823 -10.801 -13.433 1.00 16.66 C ATOM 669 CD GLU A 44 0.297 -10.443 -12.463 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.976 -11.351 -12.014 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.464 -9.267 -12.191 1.00 50.00 O ATOM 0 H GLU A 44 -4.180 -10.658 -13.535 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.337 -10.579 -11.541 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.504 -9.775 -14.342 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.423 -8.717 -13.456 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.271 -11.752 -13.146 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.417 -10.929 -14.436 1.00 16.66 H new ATOM 679 N ALA A 45 -3.968 -7.842 -11.610 1.00 16.66 N ATOM 680 CA ALA A 45 -4.158 -6.566 -10.953 1.00 16.66 C ATOM 681 C ALA A 45 -4.569 -6.743 -9.477 1.00 16.66 C ATOM 682 O ALA A 45 -4.037 -6.067 -8.600 1.00 16.66 O ATOM 683 CB ALA A 45 -5.224 -5.771 -11.709 1.00 25.00 C ATOM 0 H ALA A 45 -4.760 -8.154 -12.172 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.212 -6.024 -10.963 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.374 -4.808 -11.221 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.898 -5.610 -12.736 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.161 -6.328 -11.709 1.00 25.00 H new ATOM 689 N GLU A 46 -5.541 -7.626 -9.211 1.00 16.66 N ATOM 690 CA GLU A 46 -6.027 -7.828 -7.834 1.00 16.66 C ATOM 691 C GLU A 46 -5.222 -8.868 -7.039 1.00 16.66 C ATOM 692 O GLU A 46 -4.766 -8.589 -5.930 1.00 16.66 O ATOM 693 CB GLU A 46 -7.497 -8.254 -7.871 1.00 25.00 C ATOM 694 CG GLU A 46 -8.072 -8.259 -6.451 1.00 25.00 C ATOM 695 CD GLU A 46 -8.157 -6.833 -5.917 1.00 25.00 C ATOM 696 OE1 GLU A 46 -8.228 -5.922 -6.727 1.00 50.00 O ATOM 697 OE2 GLU A 46 -8.147 -6.673 -4.708 1.00 50.00 O ATOM 0 H GLU A 46 -6.001 -8.204 -9.915 1.00 16.66 H new ATOM 0 HA GLU A 46 -5.903 -6.875 -7.320 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -8.067 -7.572 -8.502 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.586 -9.246 -8.313 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -9.062 -8.715 -6.452 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -7.443 -8.864 -5.797 1.00 25.00 H new ATOM 705 N LEU A 47 -5.071 -10.062 -7.597 1.00 16.66 N ATOM 706 CA LEU A 47 -4.339 -11.144 -6.919 1.00 16.66 C ATOM 707 C LEU A 47 -2.879 -10.845 -6.872 1.00 16.66 C ATOM 708 O LEU A 47 -2.054 -11.736 -6.665 1.00 16.66 O ATOM 709 CB LEU A 47 -4.551 -12.455 -7.680 1.00 16.66 C ATOM 710 CG LEU A 47 -4.490 -12.159 -9.184 1.00 16.66 C ATOM 711 CD1 LEU A 47 -3.218 -11.384 -9.520 1.00 16.66 C ATOM 712 CD2 LEU A 47 -4.491 -13.454 -9.991 1.00 16.66 C ATOM 0 H LEU A 47 -5.441 -10.313 -8.514 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.717 -11.231 -5.900 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.786 -13.181 -7.405 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -5.514 -12.893 -7.419 1.00 16.66 H new ATOM 0 HG LEU A 47 -5.369 -11.567 -9.441 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -3.188 -11.181 -10.590 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -3.210 -10.442 -8.971 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -2.347 -11.975 -9.238 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -4.447 -13.220 -11.055 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.624 -14.055 -9.716 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -5.402 -14.014 -9.780 1.00 16.66 H new ATOM 724 N ILE A 48 -2.553 -9.608 -7.135 1.00 16.66 N ATOM 725 CA ILE A 48 -1.178 -9.230 -7.201 1.00 16.66 C ATOM 726 C ILE A 48 -0.742 -8.350 -6.040 1.00 16.66 C ATOM 727 O ILE A 48 -1.525 -7.577 -5.487 1.00 16.66 O ATOM 728 CB ILE A 48 -0.987 -8.557 -8.545 1.00 25.00 C ATOM 729 CG1 ILE A 48 0.209 -9.170 -9.238 1.00 25.00 C ATOM 730 CG2 ILE A 48 -0.798 -7.058 -8.394 1.00 25.00 C ATOM 731 CD1 ILE A 48 1.388 -9.156 -8.292 1.00 25.00 C ATOM 0 H ILE A 48 -3.219 -8.854 -7.305 1.00 16.66 H new ATOM 0 HA ILE A 48 -0.540 -10.109 -7.111 1.00 16.66 H new ATOM 0 HB ILE A 48 -1.884 -8.713 -9.145 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.016 -10.192 -9.544 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.446 -8.611 -10.143 1.00 25.00 H new ATOM 0 HG21 ILE A 48 -0.664 -6.607 -9.377 1.00 25.00 H new ATOM 0 HG22 ILE A 48 -1.677 -6.627 -7.914 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.082 -6.862 -7.782 1.00 25.00 H new ATOM 0 HD11 ILE A 48 2.255 -9.597 -8.784 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.615 -8.128 -8.009 1.00 25.00 H new ATOM 0 HD13 ILE A 48 1.145 -9.733 -7.400 1.00 25.00 H new ATOM 743 N ASP A 49 0.526 -8.506 -5.670 1.00 25.00 N ATOM 744 CA ASP A 49 1.093 -7.764 -4.563 1.00 25.00 C ATOM 745 C ASP A 49 2.624 -7.803 -4.610 1.00 25.00 C ATOM 746 O ASP A 49 3.282 -7.916 -3.576 1.00 25.00 O ATOM 747 CB ASP A 49 0.599 -8.401 -3.276 1.00 25.00 C ATOM 748 CG ASP A 49 1.133 -7.647 -2.063 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.803 -6.648 -2.257 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.863 -8.081 -0.955 1.00 50.00 O ATOM 0 H ASP A 49 1.178 -9.144 -6.127 1.00 25.00 H new ATOM 0 HA ASP A 49 0.785 -6.720 -4.620 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.491 -8.402 -3.259 1.00 25.00 H new ATOM 0 HB3 ASP A 49 0.919 -9.442 -3.233 1.00 25.00 H new ATOM 756 N GLU A 50 3.182 -7.712 -5.817 1.00 16.66 N ATOM 757 CA GLU A 50 4.626 -7.742 -6.005 1.00 16.66 C ATOM 758 C GLU A 50 4.938 -7.548 -7.483 1.00 16.66 C ATOM 759 O GLU A 50 6.048 -7.822 -7.941 1.00 16.66 O ATOM 760 CB GLU A 50 5.198 -9.081 -5.526 1.00 50.00 C ATOM 761 CG GLU A 50 4.694 -10.212 -6.427 1.00 50.00 C ATOM 762 CD GLU A 50 5.125 -11.560 -5.862 1.00 50.00 C ATOM 763 OE1 GLU A 50 5.858 -11.564 -4.887 1.00 50.00 O ATOM 764 OE2 GLU A 50 4.717 -12.569 -6.413 1.00 50.00 O ATOM 0 H GLU A 50 2.649 -7.616 -6.682 1.00 16.66 H new ATOM 0 HA GLU A 50 5.082 -6.942 -5.422 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.287 -9.048 -5.543 1.00 50.00 H new ATOM 0 HB3 GLU A 50 4.900 -9.266 -4.494 1.00 50.00 H new ATOM 0 HG2 GLU A 50 3.607 -10.171 -6.503 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.089 -10.088 -7.435 1.00 50.00 H new ATOM 772 N TYR A 51 3.937 -7.079 -8.224 1.00 16.66 N ATOM 773 CA TYR A 51 4.086 -6.852 -9.650 1.00 16.66 C ATOM 774 C TYR A 51 5.015 -5.695 -9.935 1.00 16.66 C ATOM 775 O TYR A 51 5.065 -4.711 -9.197 1.00 16.66 O ATOM 776 CB TYR A 51 2.734 -6.549 -10.299 1.00 16.66 C ATOM 777 CG TYR A 51 2.964 -5.813 -11.605 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.236 -4.438 -11.589 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.921 -6.502 -12.823 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.457 -3.753 -12.789 1.00 16.66 C ATOM 781 CE2 TYR A 51 3.140 -5.813 -14.023 1.00 16.66 C ATOM 782 CZ TYR A 51 3.408 -4.443 -14.007 1.00 16.66 C ATOM 783 OH TYR A 51 3.605 -3.768 -15.193 1.00 16.66 O ATOM 0 H TYR A 51 3.014 -6.850 -7.855 1.00 16.66 H new ATOM 0 HA TYR A 51 4.507 -7.766 -10.068 1.00 16.66 H new ATOM 0 HB2 TYR A 51 2.188 -7.475 -10.480 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.123 -5.944 -9.629 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.275 -3.907 -10.650 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.719 -7.563 -12.837 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.665 -2.693 -12.776 1.00 16.66 H new ATOM 0 HE2 TYR A 51 3.101 -6.343 -14.963 1.00 16.66 H new ATOM 0 HH TYR A 51 3.252 -2.857 -15.113 1.00 16.66 H new ATOM 793 N VAL A 52 5.706 -5.813 -11.049 1.00 16.66 N ATOM 794 CA VAL A 52 6.597 -4.775 -11.504 1.00 16.66 C ATOM 795 C VAL A 52 6.331 -4.522 -12.972 1.00 16.66 C ATOM 796 O VAL A 52 5.751 -5.364 -13.656 1.00 16.66 O ATOM 797 CB VAL A 52 8.046 -5.157 -11.275 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.915 -3.929 -11.577 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.211 -5.598 -9.813 1.00 50.00 C ATOM 0 H VAL A 52 5.664 -6.629 -11.660 1.00 16.66 H new ATOM 0 HA VAL A 52 6.414 -3.864 -10.934 1.00 16.66 H new ATOM 0 HB VAL A 52 8.349 -5.979 -11.924 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.964 -4.178 -11.419 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.766 -3.624 -12.613 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.633 -3.111 -10.914 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.249 -5.876 -9.632 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.935 -4.777 -9.152 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.566 -6.454 -9.616 1.00 50.00 H new ATOM 809 N CYS A 53 6.731 -3.364 -13.451 1.00 16.66 N ATOM 810 CA CYS A 53 6.506 -3.017 -14.805 1.00 16.66 C ATOM 811 C CYS A 53 7.473 -3.725 -15.685 1.00 16.66 C ATOM 812 O CYS A 53 8.552 -4.137 -15.257 1.00 16.66 O ATOM 813 CB CYS A 53 6.635 -1.519 -15.008 1.00 16.66 C ATOM 814 SG CYS A 53 8.211 -0.864 -14.273 1.00 16.66 S ATOM 0 H CYS A 53 7.216 -2.653 -12.904 1.00 16.66 H new ATOM 0 HA CYS A 53 5.492 -3.319 -15.067 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.608 -1.292 -16.074 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.783 -1.015 -14.552 1.00 16.66 H new ATOM 0 HG CYS A 53 8.191 -1.031 -12.984 1.00 16.66 H new ATOM 819 N PRO A 54 7.110 -3.869 -16.897 1.00 16.66 N ATOM 820 CA PRO A 54 7.957 -4.541 -17.879 1.00 16.66 C ATOM 821 C PRO A 54 9.082 -3.625 -18.326 1.00 16.66 C ATOM 822 O PRO A 54 10.164 -4.077 -18.698 1.00 16.66 O ATOM 823 CB PRO A 54 6.961 -4.846 -18.966 1.00 16.66 C ATOM 824 CG PRO A 54 6.035 -3.695 -18.963 1.00 16.66 C ATOM 825 CD PRO A 54 5.838 -3.397 -17.495 1.00 16.66 C ATOM 0 HA PRO A 54 8.475 -5.432 -17.523 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.452 -4.956 -19.933 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.433 -5.779 -18.768 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.457 -2.840 -19.492 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.092 -3.939 -19.452 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.675 -2.334 -17.315 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.977 -3.925 -17.086 1.00 16.66 H new ATOM 833 N GLN A 55 8.825 -2.325 -18.230 1.00 16.66 N ATOM 834 CA GLN A 55 9.834 -1.338 -18.567 1.00 16.66 C ATOM 835 C GLN A 55 10.916 -1.384 -17.504 1.00 16.66 C ATOM 836 O GLN A 55 12.100 -1.202 -17.787 1.00 16.66 O ATOM 837 CB GLN A 55 9.220 0.062 -18.622 1.00 16.66 C ATOM 838 CG GLN A 55 8.203 0.133 -19.758 1.00 16.66 C ATOM 839 CD GLN A 55 7.642 1.547 -19.865 1.00 50.00 C ATOM 840 OE1 GLN A 55 7.046 2.053 -18.913 1.00 50.00 O ATOM 841 NE2 GLN A 55 7.808 2.223 -20.968 1.00 50.00 N ATOM 0 H GLN A 55 7.933 -1.936 -17.924 1.00 16.66 H new ATOM 0 HA GLN A 55 10.254 -1.562 -19.548 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.737 0.295 -17.673 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.001 0.807 -18.773 1.00 16.66 H new ATOM 0 HG2 GLN A 55 8.675 -0.153 -20.698 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.395 -0.576 -19.579 1.00 16.66 H new ATOM 0 HE21 GLN A 55 8.302 1.802 -21.755 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.444 3.173 -21.044 1.00 50.00 H new ATOM 850 N CYS A 56 10.484 -1.645 -16.271 1.00 16.66 N ATOM 851 CA CYS A 56 11.402 -1.734 -15.150 1.00 16.66 C ATOM 852 C CYS A 56 12.021 -3.130 -15.086 1.00 16.66 C ATOM 853 O CYS A 56 13.219 -3.282 -14.847 1.00 16.66 O ATOM 854 CB CYS A 56 10.677 -1.456 -13.825 1.00 16.66 C ATOM 855 SG CYS A 56 8.945 -0.884 -14.106 1.00 16.66 S ATOM 0 H CYS A 56 9.505 -1.797 -16.029 1.00 16.66 H new ATOM 0 HA CYS A 56 12.181 -0.986 -15.298 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.668 -2.361 -13.218 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.224 -0.700 -13.262 1.00 16.66 H new ATOM 0 HG CYS A 56 8.877 -0.244 -15.236 1.00 16.66 H new ATOM 860 N GLN A 57 11.184 -4.145 -15.288 1.00 16.66 N ATOM 861 CA GLN A 57 11.642 -5.529 -15.235 1.00 16.66 C ATOM 862 C GLN A 57 12.852 -5.735 -16.135 1.00 16.66 C ATOM 863 O GLN A 57 13.730 -6.542 -15.831 1.00 16.66 O ATOM 864 CB GLN A 57 10.515 -6.471 -15.665 1.00 25.00 C ATOM 865 CG GLN A 57 10.915 -7.915 -15.359 1.00 25.00 C ATOM 866 CD GLN A 57 9.812 -8.868 -15.805 1.00 50.00 C ATOM 867 OE1 GLN A 57 9.526 -8.974 -16.998 1.00 50.00 O ATOM 868 NE2 GLN A 57 9.171 -9.571 -14.912 1.00 50.00 N ATOM 0 H GLN A 57 10.190 -4.035 -15.489 1.00 16.66 H new ATOM 0 HA GLN A 57 11.931 -5.753 -14.208 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.594 -6.218 -15.139 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.316 -6.355 -16.730 1.00 25.00 H new ATOM 0 HG2 GLN A 57 11.846 -8.159 -15.870 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.098 -8.032 -14.291 1.00 25.00 H new ATOM 0 HE21 GLN A 57 9.410 -9.481 -13.924 1.00 50.00 H new ATOM 0 HE22 GLN A 57 8.431 -10.210 -15.201 1.00 50.00 H new ATOM 877 N SER A 58 12.899 -5.004 -17.243 1.00 25.00 N ATOM 878 CA SER A 58 14.018 -5.128 -18.166 1.00 25.00 C ATOM 879 C SER A 58 15.332 -4.988 -17.408 1.00 25.00 C ATOM 880 O SER A 58 16.311 -5.671 -17.711 1.00 25.00 O ATOM 881 CB SER A 58 13.930 -4.050 -19.247 1.00 50.00 C ATOM 882 OG SER A 58 12.667 -4.137 -19.894 1.00 50.00 O ATOM 0 H SER A 58 12.186 -4.329 -17.520 1.00 25.00 H new ATOM 0 HA SER A 58 13.978 -6.109 -18.639 1.00 25.00 H new ATOM 0 HB2 SER A 58 14.057 -3.062 -18.804 1.00 50.00 H new ATOM 0 HB3 SER A 58 14.733 -4.180 -19.973 1.00 50.00 H new ATOM 0 HG SER A 58 11.956 -3.932 -19.252 1.00 50.00 H new ATOM 888 N THR A 59 15.340 -4.112 -16.408 1.00 50.00 N ATOM 889 CA THR A 59 16.536 -3.905 -15.599 1.00 50.00 C ATOM 890 C THR A 59 16.762 -5.100 -14.680 1.00 50.00 C ATOM 891 O THR A 59 17.900 -5.500 -14.432 1.00 50.00 O ATOM 892 CB THR A 59 16.388 -2.634 -14.762 1.00 50.00 C ATOM 893 OG1 THR A 59 15.338 -2.809 -13.821 1.00 50.00 O ATOM 894 CG2 THR A 59 16.065 -1.451 -15.677 1.00 50.00 C ATOM 0 H THR A 59 14.540 -3.539 -16.140 1.00 50.00 H new ATOM 0 HA THR A 59 17.393 -3.799 -16.264 1.00 50.00 H new ATOM 0 HB THR A 59 17.321 -2.436 -14.234 1.00 50.00 H new ATOM 0 HG1 THR A 59 14.498 -2.481 -14.204 1.00 50.00 H new ATOM 0 HG21 THR A 59 15.960 -0.546 -15.078 1.00 50.00 H new ATOM 0 HG22 THR A 59 16.872 -1.318 -16.398 1.00 50.00 H new ATOM 0 HG23 THR A 59 15.133 -1.645 -16.208 1.00 50.00 H new ATOM 902 N GLU A 60 15.668 -5.669 -14.177 1.00 50.00 N ATOM 903 CA GLU A 60 15.757 -6.822 -13.287 1.00 50.00 C ATOM 904 C GLU A 60 16.381 -8.011 -14.012 1.00 50.00 C ATOM 905 O GLU A 60 16.155 -8.210 -15.205 1.00 50.00 O ATOM 906 CB GLU A 60 14.364 -7.202 -12.783 1.00 50.00 C ATOM 907 CG GLU A 60 13.784 -6.047 -11.963 1.00 50.00 C ATOM 908 CD GLU A 60 12.426 -6.441 -11.393 1.00 50.00 C ATOM 909 OE1 GLU A 60 11.923 -7.483 -11.781 1.00 50.00 O ATOM 910 OE2 GLU A 60 11.909 -5.697 -10.577 1.00 50.00 O ATOM 0 H GLU A 60 14.717 -5.353 -14.369 1.00 50.00 H new ATOM 0 HA GLU A 60 16.389 -6.556 -12.439 1.00 50.00 H new ATOM 0 HB2 GLU A 60 13.710 -7.428 -13.625 1.00 50.00 H new ATOM 0 HB3 GLU A 60 14.420 -8.103 -12.172 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.466 -5.787 -11.153 1.00 50.00 H new ATOM 0 HG3 GLU A 60 13.681 -5.161 -12.590 1.00 50.00 H new ATOM 918 N ASP A 61 17.163 -8.798 -13.280 1.00 50.00 N ATOM 919 CA ASP A 61 17.814 -9.967 -13.863 1.00 50.00 C ATOM 920 C ASP A 61 18.648 -9.570 -15.075 1.00 50.00 C ATOM 921 O ASP A 61 18.592 -10.220 -16.118 1.00 50.00 O ATOM 922 CB ASP A 61 16.762 -10.998 -14.279 1.00 50.00 C ATOM 923 CG ASP A 61 16.028 -11.521 -13.049 1.00 50.00 C ATOM 924 OD1 ASP A 61 14.996 -12.147 -13.222 1.00 50.00 O ATOM 925 OD2 ASP A 61 16.509 -11.286 -11.952 1.00 50.00 O ATOM 0 H ASP A 61 17.361 -8.650 -12.290 1.00 50.00 H new ATOM 0 HA ASP A 61 18.473 -10.403 -13.112 1.00 50.00 H new ATOM 0 HB2 ASP A 61 16.052 -10.546 -14.971 1.00 50.00 H new ATOM 0 HB3 ASP A 61 17.239 -11.824 -14.806 1.00 50.00 H new ATOM 931 N ALA A 62 19.421 -8.498 -14.930 1.00 50.00 N ATOM 932 CA ALA A 62 20.263 -8.024 -16.021 1.00 50.00 C ATOM 933 C ALA A 62 21.145 -6.871 -15.556 1.00 50.00 C ATOM 934 O ALA A 62 20.860 -6.320 -14.504 1.00 0.00 O ATOM 935 CB ALA A 62 19.391 -7.561 -17.192 1.00 50.00 C ATOM 936 OXT ALA A 62 22.094 -6.553 -16.257 1.00 0.00 O ATOM 0 H ALA A 62 19.481 -7.946 -14.075 1.00 50.00 H new ATOM 0 HA ALA A 62 20.900 -8.847 -16.345 1.00 50.00 H new ATOM 0 HB1 ALA A 62 20.028 -7.208 -18.003 1.00 50.00 H new ATOM 0 HB2 ALA A 62 18.783 -8.394 -17.544 1.00 50.00 H new ATOM 0 HB3 ALA A 62 18.741 -6.751 -16.863 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 1.952 -4.899 -3.840 1.00 0.00 N ATOM 944 CA ALA B 1 2.710 -4.112 -4.849 1.00 0.00 C ATOM 945 C ALA B 1 2.040 -2.757 -5.034 1.00 0.00 C ATOM 946 O ALA B 1 1.025 -2.459 -4.406 1.00 0.00 O ATOM 947 CB ALA B 1 2.736 -4.874 -6.182 1.00 0.00 C ATOM 0 H1 ALA B 1 2.516 -5.722 -3.547 1.00 0.00 H new ATOM 0 H2 ALA B 1 1.754 -4.302 -3.011 1.00 0.00 H new ATOM 0 H3 ALA B 1 1.055 -5.223 -4.255 1.00 0.00 H new ATOM 0 HA ALA B 1 3.734 -3.963 -4.507 1.00 0.00 H new ATOM 0 HB1 ALA B 1 3.292 -4.296 -6.921 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.219 -5.841 -6.039 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.716 -5.027 -6.534 1.00 0.00 H new ATOM 954 N ARG B 2 2.619 -1.946 -5.908 1.00 0.00 N ATOM 955 CA ARG B 2 2.085 -0.621 -6.189 1.00 0.00 C ATOM 956 C ARG B 2 0.958 -0.728 -7.214 1.00 0.00 C ATOM 957 O ARG B 2 0.743 0.175 -8.022 1.00 0.00 O ATOM 958 CB ARG B 2 3.208 0.261 -6.727 1.00 0.00 C ATOM 959 CG ARG B 2 2.828 1.738 -6.606 1.00 0.00 C ATOM 960 CD ARG B 2 3.994 2.580 -7.116 1.00 0.00 C ATOM 961 NE ARG B 2 4.430 2.066 -8.412 1.00 0.00 N ATOM 962 CZ ARG B 2 4.186 2.719 -9.544 1.00 0.00 C ATOM 963 NH1 ARG B 2 3.630 3.896 -9.521 1.00 0.00 N ATOM 964 NH2 ARG B 2 4.526 2.183 -10.683 1.00 0.00 N ATOM 0 H ARG B 2 3.459 -2.183 -6.435 1.00 0.00 H new ATOM 0 HA ARG B 2 1.684 -0.179 -5.277 1.00 0.00 H new ATOM 0 HB2 ARG B 2 4.127 0.069 -6.174 1.00 0.00 H new ATOM 0 HB3 ARG B 2 3.406 0.014 -7.770 1.00 0.00 H new ATOM 0 HG2 ARG B 2 1.928 1.947 -7.185 1.00 0.00 H new ATOM 0 HG3 ARG B 2 2.605 1.988 -5.569 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.691 3.623 -7.209 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.819 2.550 -6.404 1.00 0.00 H new ATOM 0 HE ARG B 2 4.936 1.181 -8.449 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.378 4.324 -8.630 1.00 0.00 H new ATOM 0 HH12 ARG B 2 3.446 4.390 -10.394 1.00 0.00 H new ATOM 0 HH21 ARG B 2 4.976 1.268 -10.702 1.00 0.00 H new ATOM 0 HH22 ARG B 2 4.342 2.679 -11.555 1.00 0.00 H new ATOM 977 N THR B 3 0.251 -1.853 -7.177 1.00 0.00 N ATOM 978 CA THR B 3 -0.847 -2.100 -8.106 1.00 0.00 C ATOM 979 C THR B 3 -1.978 -1.094 -7.903 1.00 0.00 C ATOM 980 O THR B 3 -2.314 -0.748 -6.771 1.00 0.00 O ATOM 981 CB THR B 3 -1.383 -3.520 -7.894 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.319 -4.449 -8.049 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.482 -3.829 -8.917 1.00 0.00 C ATOM 0 H THR B 3 0.419 -2.609 -6.513 1.00 0.00 H new ATOM 0 HA THR B 3 -0.469 -1.990 -9.122 1.00 0.00 H new ATOM 0 HB THR B 3 -1.802 -3.598 -6.891 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.052 -4.486 -8.991 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.855 -4.841 -8.756 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.300 -3.118 -8.799 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.074 -3.749 -9.925 1.00 0.00 H new HETATM 991 N M3L B 4 -2.576 -0.642 -9.006 1.00 0.00 N HETATM 992 CA M3L B 4 -3.683 0.308 -8.927 1.00 0.00 C HETATM 993 CB M3L B 4 -3.175 1.757 -9.094 1.00 0.00 C HETATM 994 CG M3L B 4 -2.983 2.148 -10.564 1.00 0.00 C HETATM 995 CD M3L B 4 -3.046 3.684 -10.691 1.00 0.00 C HETATM 996 CE M3L B 4 -2.339 4.151 -11.980 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.323 4.639 -13.004 1.00 0.00 N HETATM 998 C M3L B 4 -4.744 -0.042 -9.964 1.00 0.00 C HETATM 999 O M3L B 4 -4.425 -0.502 -11.058 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -3.967 5.902 -12.542 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -4.332 3.582 -13.256 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.612 4.919 -14.278 1.00 0.00 C HETATM 0 HM33 M3L B 4 -1.853 5.683 -14.111 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -2.136 4.007 -14.637 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -3.325 5.273 -15.022 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -3.835 2.685 -13.626 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -4.855 3.350 -12.328 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -5.048 3.933 -13.999 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -4.491 5.721 -11.603 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -3.204 6.665 -12.390 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -4.678 6.244 -13.294 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -2.024 1.780 -10.929 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -3.756 1.688 -11.179 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -1.636 4.949 -11.741 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -1.758 3.328 -12.396 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.086 4.011 -10.701 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -2.575 4.146 -9.823 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -3.884 2.442 -8.629 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -2.229 1.870 -8.565 1.00 0.00 H new HETATM 0 HA M3L B 4 -4.141 0.240 -7.940 1.00 0.00 H new ATOM 1022 N GLN B 5 -6.008 0.141 -9.602 1.00 0.00 N ATOM 1023 CA GLN B 5 -7.099 -0.192 -10.510 1.00 0.00 C ATOM 1024 C GLN B 5 -8.421 0.385 -10.015 1.00 0.00 C ATOM 1025 O GLN B 5 -8.474 1.038 -8.973 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.213 -1.714 -10.632 1.00 0.00 C ATOM 1027 CG GLN B 5 -7.453 -2.319 -9.245 1.00 0.00 C ATOM 1028 CD GLN B 5 -7.121 -3.806 -9.260 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -5.930 -4.199 -8.895 1.00 0.00 O flip ATOM 1030 NE2 GLN B 5 -7.963 -4.631 -9.615 1.00 0.00 N flip ATOM 0 H GLN B 5 -6.301 0.513 -8.699 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.882 0.243 -11.485 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -8.032 -1.976 -11.302 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -6.302 -2.124 -11.067 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -6.837 -1.808 -8.505 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -8.492 -2.173 -8.950 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -8.892 -4.321 -9.899 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -7.731 -5.624 -9.625 1.00 0.00 H new ATOM 1039 N THR B 6 -9.484 0.135 -10.773 1.00 0.00 N ATOM 1040 CA THR B 6 -10.806 0.630 -10.406 1.00 0.00 C ATOM 1041 C THR B 6 -11.230 0.070 -9.053 1.00 0.00 C ATOM 1042 O THR B 6 -10.565 -0.802 -8.496 1.00 0.00 O ATOM 1043 CB THR B 6 -11.829 0.221 -11.468 1.00 0.00 C ATOM 1044 OG1 THR B 6 -13.078 0.832 -11.176 1.00 0.00 O ATOM 1045 CG2 THR B 6 -11.989 -1.299 -11.469 1.00 0.00 C ATOM 0 H THR B 6 -9.457 -0.403 -11.639 1.00 0.00 H new ATOM 0 HA THR B 6 -10.761 1.717 -10.341 1.00 0.00 H new ATOM 0 HB THR B 6 -11.485 0.546 -12.450 1.00 0.00 H new ATOM 0 HG1 THR B 6 -12.959 1.802 -11.107 1.00 0.00 H new ATOM 0 HG21 THR B 6 -12.718 -1.588 -12.226 1.00 0.00 H new ATOM 0 HG22 THR B 6 -11.030 -1.766 -11.692 1.00 0.00 H new ATOM 0 HG23 THR B 6 -12.334 -1.629 -10.489 1.00 0.00 H new ATOM 1053 N ALA B 7 -12.339 0.582 -8.529 1.00 0.00 N ATOM 1054 CA ALA B 7 -12.842 0.127 -7.236 1.00 0.00 C ATOM 1055 C ALA B 7 -11.697 -0.036 -6.243 1.00 0.00 C ATOM 1056 O ALA B 7 -11.322 -1.155 -5.888 1.00 0.00 O ATOM 1057 CB ALA B 7 -13.571 -1.207 -7.402 1.00 0.00 C ATOM 0 H ALA B 7 -12.903 1.306 -8.974 1.00 0.00 H new ATOM 0 HA ALA B 7 -13.536 0.875 -6.852 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -13.944 -1.541 -6.434 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -14.408 -1.081 -8.089 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -12.882 -1.951 -7.802 1.00 0.00 H new ATOM 1063 N ARG B 8 -11.146 1.088 -5.797 1.00 0.00 N ATOM 1064 CA ARG B 8 -10.044 1.063 -4.842 1.00 0.00 C ATOM 1065 C ARG B 8 -10.453 0.330 -3.569 1.00 0.00 C ATOM 1066 O ARG B 8 -9.623 -0.290 -2.905 1.00 0.00 O ATOM 1067 CB ARG B 8 -9.619 2.492 -4.492 1.00 0.00 C ATOM 1068 CG ARG B 8 -9.061 3.179 -5.740 1.00 0.00 C ATOM 1069 CD ARG B 8 -8.519 4.559 -5.361 1.00 0.00 C ATOM 1070 NE ARG B 8 -9.565 5.353 -4.725 1.00 0.00 N ATOM 1071 CZ ARG B 8 -10.543 5.900 -5.439 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -10.578 5.733 -6.732 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -11.468 6.606 -4.848 1.00 0.00 N ATOM 0 H ARG B 8 -11.442 2.022 -6.079 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.207 0.536 -5.300 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.471 3.052 -4.106 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -8.865 2.476 -3.705 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -8.268 2.573 -6.179 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -9.842 3.277 -6.494 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -7.671 4.452 -4.684 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -8.154 5.071 -6.251 1.00 0.00 H new ATOM 0 HE ARG B 8 -9.545 5.491 -3.715 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.855 5.183 -7.195 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -11.329 6.153 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -11.441 6.738 -3.837 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -12.218 7.025 -5.397 1.00 0.00 H new ATOM 1086 N LYS B 9 -11.737 0.410 -3.232 1.00 0.00 N ATOM 1087 CA LYS B 9 -12.243 -0.245 -2.032 1.00 0.00 C ATOM 1088 C LYS B 9 -12.097 -1.758 -2.149 1.00 0.00 C ATOM 1089 O LYS B 9 -12.492 -2.357 -3.150 1.00 0.00 O ATOM 1090 CB LYS B 9 -13.717 0.109 -1.827 1.00 0.00 C ATOM 1091 CG LYS B 9 -13.897 1.631 -1.850 1.00 0.00 C ATOM 1092 CD LYS B 9 -13.166 2.261 -0.662 1.00 0.00 C ATOM 1093 CE LYS B 9 -13.633 3.707 -0.484 1.00 0.00 C ATOM 1094 NZ LYS B 9 -15.091 3.723 -0.175 1.00 0.00 N ATOM 0 H LYS B 9 -12.440 0.918 -3.769 1.00 0.00 H new ATOM 0 HA LYS B 9 -11.662 0.103 -1.178 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -14.322 -0.349 -2.609 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -14.068 -0.293 -0.876 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -13.509 2.038 -2.784 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -14.957 1.881 -1.810 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -13.364 1.690 0.245 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -12.089 2.233 -0.828 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -13.074 4.184 0.321 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -13.436 4.278 -1.391 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -15.314 4.557 0.404 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -15.633 3.762 -1.062 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -15.344 2.861 0.348 1.00 0.00 H new ATOM 1107 N SER B 10 -11.527 -2.369 -1.115 1.00 0.00 N ATOM 1108 CA SER B 10 -11.332 -3.814 -1.102 1.00 0.00 C ATOM 1109 C SER B 10 -10.532 -4.228 0.130 1.00 0.00 C ATOM 1110 O SER B 10 -10.812 -5.255 0.749 1.00 0.00 O ATOM 1111 CB SER B 10 -10.590 -4.253 -2.365 1.00 0.00 C ATOM 1112 OG SER B 10 -9.932 -5.489 -2.118 1.00 0.00 O ATOM 0 H SER B 10 -11.194 -1.889 -0.279 1.00 0.00 H new ATOM 0 HA SER B 10 -12.309 -4.297 -1.071 1.00 0.00 H new ATOM 0 HB2 SER B 10 -11.290 -4.360 -3.193 1.00 0.00 H new ATOM 0 HB3 SER B 10 -9.865 -3.494 -2.657 1.00 0.00 H new ATOM 0 HG SER B 10 -9.457 -5.774 -2.926 1.00 0.00 H new ATOM 1118 N THR B 11 -9.537 -3.419 0.479 1.00 0.00 N ATOM 1119 CA THR B 11 -8.702 -3.704 1.639 1.00 0.00 C ATOM 1120 C THR B 11 -9.557 -3.815 2.897 1.00 0.00 C ATOM 1121 O THR B 11 -9.295 -4.647 3.767 1.00 0.00 O ATOM 1122 CB THR B 11 -7.663 -2.595 1.820 1.00 0.00 C ATOM 1123 OG1 THR B 11 -6.929 -2.435 0.615 1.00 0.00 O ATOM 1124 CG2 THR B 11 -6.709 -2.966 2.957 1.00 0.00 C ATOM 0 H THR B 11 -9.290 -2.565 -0.022 1.00 0.00 H new ATOM 0 HA THR B 11 -8.193 -4.653 1.474 1.00 0.00 H new ATOM 0 HB THR B 11 -8.168 -1.660 2.065 1.00 0.00 H new ATOM 0 HG1 THR B 11 -6.264 -1.724 0.729 1.00 0.00 H new ATOM 0 HG21 THR B 11 -5.970 -2.175 3.084 1.00 0.00 H new ATOM 0 HG22 THR B 11 -7.274 -3.087 3.881 1.00 0.00 H new ATOM 0 HG23 THR B 11 -6.202 -3.901 2.717 1.00 0.00 H new ATOM 1132 N GLY B 12 -10.579 -2.970 2.987 1.00 0.00 N ATOM 1133 CA GLY B 12 -11.473 -2.976 4.141 1.00 0.00 C ATOM 1134 C GLY B 12 -12.928 -2.880 3.701 1.00 0.00 C ATOM 1135 O GLY B 12 -13.218 -2.698 2.518 1.00 0.00 O ATOM 0 H GLY B 12 -10.809 -2.274 2.277 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.323 -3.889 4.718 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -11.231 -2.140 4.798 1.00 0.00 H new ATOM 1139 N GLY B 13 -13.842 -3.003 4.658 1.00 0.00 N ATOM 1140 CA GLY B 13 -15.268 -2.931 4.353 1.00 0.00 C ATOM 1141 C GLY B 13 -15.791 -4.285 3.889 1.00 0.00 C ATOM 1142 O GLY B 13 -16.849 -4.371 3.264 1.00 0.00 O ATOM 0 H GLY B 13 -13.624 -3.152 5.643 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -15.818 -2.607 5.237 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -15.442 -2.184 3.578 1.00 0.00 H new ATOM 1146 N LYS B 14 -15.044 -5.339 4.197 1.00 0.00 N ATOM 1147 CA LYS B 14 -15.441 -6.687 3.805 1.00 0.00 C ATOM 1148 C LYS B 14 -16.818 -7.025 4.366 1.00 0.00 C ATOM 1149 O LYS B 14 -17.602 -7.729 3.729 1.00 0.00 O ATOM 1150 CB LYS B 14 -14.417 -7.702 4.317 1.00 0.00 C ATOM 1151 CG LYS B 14 -13.070 -7.457 3.636 1.00 0.00 C ATOM 1152 CD LYS B 14 -12.077 -8.540 4.062 1.00 0.00 C ATOM 1153 CE LYS B 14 -10.700 -8.234 3.471 1.00 0.00 C ATOM 1154 NZ LYS B 14 -10.699 -8.556 2.016 1.00 0.00 N ATOM 0 H LYS B 14 -14.166 -5.288 4.713 1.00 0.00 H new ATOM 0 HA LYS B 14 -15.484 -6.731 2.717 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -14.311 -7.614 5.398 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -14.761 -8.716 4.112 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -13.191 -7.466 2.553 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -12.688 -6.472 3.906 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -12.016 -8.584 5.149 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -12.421 -9.517 3.722 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -10.454 -7.183 3.622 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -9.935 -8.817 3.984 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -9.737 -8.445 1.637 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -11.015 -9.537 1.877 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -11.345 -7.911 1.517 1.00 0.00 H new ATOM 1167 N ALA B 15 -17.108 -6.519 5.560 1.00 0.00 N ATOM 1168 CA ALA B 15 -18.395 -6.775 6.195 1.00 0.00 C ATOM 1169 C ALA B 15 -18.607 -5.835 7.377 1.00 0.00 C ATOM 1170 O ALA B 15 -17.761 -5.818 8.255 1.00 0.00 O ATOM 1171 CB ALA B 15 -18.460 -8.226 6.677 1.00 0.00 C ATOM 1172 OXT ALA B 15 -19.613 -5.144 7.384 1.00 0.00 O ATOM 0 H ALA B 15 -16.474 -5.933 6.104 1.00 0.00 H new ATOM 0 HA ALA B 15 -19.182 -6.600 5.461 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -19.425 -8.409 7.150 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -18.339 -8.898 5.827 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -17.662 -8.406 7.398 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.565 -1.152 -12.963 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -1.802 0.088 -22.976 1.00 0.00 ZN