USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=25 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 58 SER OG : rot -83:sc= 0.988 USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= -0.0692 USER MOD Set 2.1: A 11 CYS SG : rot 150:sc= -46.6! USER MOD Set 2.2: A 13 CYS SG : rot -178:sc= -41.5! USER MOD Set 2.3: A 15 THR OG1 : rot 180:sc= -0.0137 USER MOD Set 2.4: A 23 TYR OH : rot 141:sc= -0.166 USER MOD Set 2.5: A 34 HIS : no HD1:sc= -29.8! C(o=-1.6e+02!,f=-2.4e+02!) USER MOD Set 2.6: A 37 CYS SG : rot -122:sc= -46.4! USER MOD Set 3.1: A 29 CYS SG : rot -169:sc= -59.8! USER MOD Set 3.2: A 31 ASN : amide:sc= -5.71! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 3.3: A 33 TYR OH : rot 62:sc= -4.91! USER MOD Set 3.4: A 53 CYS SG : rot 123:sc= -47.6! USER MOD Set 3.5: A 56 CYS SG : rot -166:sc= -46.5! USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.133 (180deg=0) USER MOD Single : A 5 SER OG : rot -48:sc= 0.637 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.179 (180deg=-1.1) USER MOD Single : A 17 TYR OH : rot 13:sc= -0.739! 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 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= -2.2! K(o=-2.2!,f=-0.19) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -1.6 USER MOD Single : A 55 GLN : amide:sc= -0.165 X(o=-0.17,f=-0.19) USER MOD Single : A 57 GLN : amide:sc= -1.37 K(o=-1.4,f=0) USER MOD Single : B 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 THR OG1 : rot 150:sc= -1.58 USER MOD Single : B 5 GLN : amide:sc= -1.81! K(o=-1.8!,f=-0.053) USER MOD Single : B 6 THR OG1 : rot 180:sc= -0.847 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 SER OG : rot 180:sc= 0.0594 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ -141:sc= -0.0691 (180deg=-0.667) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.204 4.307 -21.045 1.00 0.00 N ATOM 2 CA GLY A 1 21.591 4.813 -19.783 1.00 0.00 C ATOM 3 C GLY A 1 20.225 5.417 -20.090 1.00 0.00 C ATOM 4 O GLY A 1 19.734 5.325 -21.214 1.00 0.00 O ATOM 0 H1 GLY A 1 22.487 3.314 -20.920 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.512 4.375 -21.819 1.00 0.00 H new ATOM 0 H3 GLY A 1 23.041 4.878 -21.278 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.488 4.000 -19.064 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.238 5.562 -19.326 1.00 0.00 H new ATOM 9 N PRO A 2 19.610 6.028 -19.111 1.00 0.00 N ATOM 10 CA PRO A 2 18.268 6.664 -19.277 1.00 0.00 C ATOM 11 C PRO A 2 18.260 7.677 -20.420 1.00 0.00 C ATOM 12 O PRO A 2 19.166 8.504 -20.533 1.00 0.00 O ATOM 13 CB PRO A 2 18.012 7.349 -17.928 1.00 0.00 C ATOM 14 CG PRO A 2 18.913 6.664 -16.951 1.00 0.00 C ATOM 15 CD PRO A 2 20.126 6.179 -17.744 1.00 0.00 C ATOM 0 HA PRO A 2 17.497 5.938 -19.534 1.00 0.00 H new ATOM 0 HB2 PRO A 2 18.231 8.415 -17.982 1.00 0.00 H new ATOM 0 HB3 PRO A 2 16.967 7.253 -17.632 1.00 0.00 H new ATOM 0 HG2 PRO A 2 19.216 7.348 -16.158 1.00 0.00 H new ATOM 0 HG3 PRO A 2 18.403 5.828 -16.473 1.00 0.00 H new ATOM 0 HD2 PRO A 2 20.945 6.897 -17.702 1.00 0.00 H new ATOM 0 HD3 PRO A 2 20.509 5.236 -17.354 1.00 0.00 H new ATOM 23 N LEU A 3 17.235 7.607 -21.266 1.00 0.00 N ATOM 24 CA LEU A 3 17.122 8.520 -22.400 1.00 0.00 C ATOM 25 C LEU A 3 15.856 9.365 -22.293 1.00 0.00 C ATOM 26 O LEU A 3 14.800 8.873 -21.894 1.00 0.00 O ATOM 27 CB LEU A 3 17.103 7.732 -23.711 1.00 0.00 C ATOM 28 CG LEU A 3 17.206 8.699 -24.894 1.00 0.00 C ATOM 29 CD1 LEU A 3 18.591 9.366 -24.909 1.00 0.00 C ATOM 30 CD2 LEU A 3 16.997 7.927 -26.198 1.00 0.00 C ATOM 0 H LEU A 3 16.475 6.931 -21.189 1.00 0.00 H new ATOM 0 HA LEU A 3 17.987 9.183 -22.388 1.00 0.00 H new ATOM 0 HB2 LEU A 3 17.932 7.024 -23.734 1.00 0.00 H new ATOM 0 HB3 LEU A 3 16.185 7.150 -23.783 1.00 0.00 H new ATOM 0 HG LEU A 3 16.441 9.469 -24.796 1.00 0.00 H new ATOM 0 HD11 LEU A 3 18.655 10.052 -25.754 1.00 0.00 H new ATOM 0 HD12 LEU A 3 18.739 9.918 -23.981 1.00 0.00 H new ATOM 0 HD13 LEU A 3 19.362 8.601 -25.003 1.00 0.00 H new ATOM 0 HD21 LEU A 3 17.070 8.613 -27.042 1.00 0.00 H new ATOM 0 HD22 LEU A 3 17.761 7.155 -26.290 1.00 0.00 H new ATOM 0 HD23 LEU A 3 16.011 7.462 -26.192 1.00 0.00 H new ATOM 42 N GLY A 4 15.971 10.640 -22.658 1.00 50.00 N ATOM 43 CA GLY A 4 14.833 11.555 -22.607 1.00 50.00 C ATOM 44 C GLY A 4 14.926 12.478 -21.397 1.00 50.00 C ATOM 45 O GLY A 4 15.717 12.245 -20.484 1.00 50.00 O ATOM 0 H GLY A 4 16.838 11.062 -22.991 1.00 50.00 H new ATOM 0 HA2 GLY A 4 14.799 12.149 -23.520 1.00 50.00 H new ATOM 0 HA3 GLY A 4 13.905 10.985 -22.563 1.00 50.00 H new ATOM 49 N SER A 5 14.111 13.529 -21.404 1.00 50.00 N ATOM 50 CA SER A 5 14.102 14.492 -20.305 1.00 50.00 C ATOM 51 C SER A 5 12.671 14.869 -19.933 1.00 50.00 C ATOM 52 O SER A 5 12.416 15.970 -19.441 1.00 50.00 O ATOM 53 CB SER A 5 14.872 15.749 -20.713 1.00 50.00 C ATOM 54 OG SER A 5 15.049 16.580 -19.574 1.00 50.00 O ATOM 0 H SER A 5 13.451 13.736 -22.154 1.00 50.00 H new ATOM 0 HA SER A 5 14.580 14.034 -19.439 1.00 50.00 H new ATOM 0 HB2 SER A 5 15.840 15.476 -21.133 1.00 50.00 H new ATOM 0 HB3 SER A 5 14.328 16.287 -21.489 1.00 50.00 H new ATOM 0 HG SER A 5 14.194 16.677 -19.104 1.00 50.00 H new ATOM 60 N ASP A 6 11.735 13.952 -20.175 1.00 50.00 N ATOM 61 CA ASP A 6 10.329 14.202 -19.866 1.00 50.00 C ATOM 62 C ASP A 6 9.676 12.960 -19.261 1.00 50.00 C ATOM 63 O ASP A 6 10.349 11.968 -18.978 1.00 50.00 O ATOM 64 CB ASP A 6 9.586 14.610 -21.141 1.00 50.00 C ATOM 65 CG ASP A 6 9.571 13.456 -22.140 1.00 50.00 C ATOM 66 OD1 ASP A 6 9.783 12.329 -21.722 1.00 50.00 O ATOM 67 OD2 ASP A 6 9.350 13.717 -23.311 1.00 50.00 O ATOM 0 H ASP A 6 11.923 13.036 -20.581 1.00 50.00 H new ATOM 0 HA ASP A 6 10.273 15.010 -19.136 1.00 50.00 H new ATOM 0 HB2 ASP A 6 8.564 14.901 -20.897 1.00 50.00 H new ATOM 0 HB3 ASP A 6 10.068 15.480 -21.588 1.00 50.00 H new ATOM 73 N THR A 7 8.360 13.028 -19.064 1.00 50.00 N ATOM 74 CA THR A 7 7.612 11.909 -18.488 1.00 50.00 C ATOM 75 C THR A 7 6.560 11.402 -19.471 1.00 50.00 C ATOM 76 O THR A 7 6.313 12.021 -20.507 1.00 50.00 O ATOM 77 CB THR A 7 6.932 12.349 -17.193 1.00 50.00 C ATOM 78 OG1 THR A 7 5.879 13.253 -17.495 1.00 50.00 O ATOM 79 CG2 THR A 7 7.954 13.037 -16.288 1.00 50.00 C ATOM 0 H THR A 7 7.791 13.843 -19.293 1.00 50.00 H new ATOM 0 HA THR A 7 8.312 11.101 -18.275 1.00 50.00 H new ATOM 0 HB THR A 7 6.525 11.477 -16.681 1.00 50.00 H new ATOM 0 HG1 THR A 7 5.441 13.534 -16.665 1.00 50.00 H new ATOM 0 HG21 THR A 7 7.469 13.351 -15.364 1.00 50.00 H new ATOM 0 HG22 THR A 7 8.761 12.342 -16.056 1.00 50.00 H new ATOM 0 HG23 THR A 7 8.362 13.910 -16.798 1.00 50.00 H new ATOM 87 N LYS A 8 5.953 10.264 -19.147 1.00 25.00 N ATOM 88 CA LYS A 8 4.939 9.670 -20.016 1.00 25.00 C ATOM 89 C LYS A 8 3.724 9.199 -19.224 1.00 25.00 C ATOM 90 O LYS A 8 3.818 8.872 -18.042 1.00 25.00 O ATOM 91 CB LYS A 8 5.546 8.482 -20.764 1.00 50.00 C ATOM 92 CG LYS A 8 6.530 7.747 -19.843 1.00 50.00 C ATOM 93 CD LYS A 8 6.565 6.255 -20.195 1.00 50.00 C ATOM 94 CE LYS A 8 5.361 5.541 -19.568 1.00 50.00 C ATOM 95 NZ LYS A 8 5.654 4.084 -19.454 1.00 50.00 N ATOM 0 H LYS A 8 6.143 9.737 -18.295 1.00 25.00 H new ATOM 0 HA LYS A 8 4.608 10.434 -20.719 1.00 25.00 H new ATOM 0 HB2 LYS A 8 4.758 7.802 -21.089 1.00 50.00 H new ATOM 0 HB3 LYS A 8 6.060 8.827 -21.661 1.00 50.00 H new ATOM 0 HG2 LYS A 8 7.527 8.177 -19.946 1.00 50.00 H new ATOM 0 HG3 LYS A 8 6.233 7.876 -18.802 1.00 50.00 H new ATOM 0 HD2 LYS A 8 6.551 6.128 -21.277 1.00 50.00 H new ATOM 0 HD3 LYS A 8 7.492 5.809 -19.834 1.00 50.00 H new ATOM 0 HE2 LYS A 8 5.149 5.959 -18.584 1.00 50.00 H new ATOM 0 HE3 LYS A 8 4.472 5.698 -20.179 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 4.839 3.598 -19.029 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 5.837 3.692 -20.400 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 6.492 3.944 -18.854 1.00 50.00 H new ATOM 108 N LEU A 9 2.588 9.158 -19.908 1.00 16.66 N ATOM 109 CA LEU A 9 1.338 8.715 -19.306 1.00 16.66 C ATOM 110 C LEU A 9 1.441 7.246 -18.875 1.00 16.66 C ATOM 111 O LEU A 9 2.527 6.667 -18.895 1.00 16.66 O ATOM 112 CB LEU A 9 0.171 8.947 -20.278 1.00 25.00 C ATOM 113 CG LEU A 9 0.225 7.981 -21.477 1.00 25.00 C ATOM 114 CD1 LEU A 9 1.670 7.777 -21.959 1.00 50.00 C ATOM 115 CD2 LEU A 9 -0.387 6.633 -21.084 1.00 50.00 C ATOM 0 H LEU A 9 2.507 9.429 -20.888 1.00 16.66 H new ATOM 0 HA LEU A 9 1.144 9.304 -18.409 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -0.774 8.818 -19.749 1.00 25.00 H new ATOM 0 HB3 LEU A 9 0.197 9.975 -20.638 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.348 8.418 -22.295 1.00 25.00 H new ATOM 0 HD11 LEU A 9 1.678 7.091 -22.806 1.00 50.00 H new ATOM 0 HD12 LEU A 9 2.090 8.735 -22.265 1.00 50.00 H new ATOM 0 HD13 LEU A 9 2.268 7.360 -21.149 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -0.347 5.953 -21.935 1.00 50.00 H new ATOM 0 HD22 LEU A 9 0.174 6.207 -20.252 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -1.425 6.778 -20.785 1.00 50.00 H new ATOM 127 N TYR A 10 0.324 6.659 -18.448 1.00 25.00 N ATOM 128 CA TYR A 10 0.315 5.283 -17.970 1.00 25.00 C ATOM 129 C TYR A 10 0.759 4.270 -19.030 1.00 25.00 C ATOM 130 O TYR A 10 1.871 4.329 -19.556 1.00 25.00 O ATOM 131 CB TYR A 10 -1.114 4.974 -17.526 1.00 25.00 C ATOM 132 CG TYR A 10 -1.700 6.207 -16.878 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.926 6.996 -16.013 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.017 6.574 -17.147 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.471 8.131 -15.419 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.555 7.716 -16.553 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.786 8.491 -15.687 1.00 25.00 C ATOM 138 OH TYR A 10 -3.327 9.620 -15.108 1.00 25.00 O ATOM 0 H TYR A 10 -0.586 7.118 -18.424 1.00 25.00 H new ATOM 0 HA TYR A 10 1.031 5.192 -17.153 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.719 4.674 -18.382 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.119 4.140 -16.824 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.098 6.721 -15.807 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.620 5.976 -17.814 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.872 8.731 -14.750 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.575 8.001 -16.766 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.256 9.726 -15.403 1.00 25.00 H new ATOM 148 N CYS A 11 -0.132 3.328 -19.286 1.00 16.66 N ATOM 149 CA CYS A 11 0.084 2.242 -20.222 1.00 16.66 C ATOM 150 C CYS A 11 0.935 2.642 -21.402 1.00 16.66 C ATOM 151 O CYS A 11 0.642 3.577 -22.146 1.00 16.66 O ATOM 152 CB CYS A 11 -1.295 1.767 -20.694 1.00 16.66 C ATOM 153 SG CYS A 11 -1.221 0.878 -22.301 1.00 16.66 S ATOM 0 H CYS A 11 -1.047 3.298 -18.837 1.00 16.66 H new ATOM 0 HA CYS A 11 0.632 1.445 -19.719 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.728 1.111 -19.939 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.959 2.626 -20.788 1.00 16.66 H new ATOM 0 HG CYS A 11 -2.176 -0.002 -22.354 1.00 16.66 H new ATOM 158 N ILE A 12 1.996 1.864 -21.545 1.00 16.66 N ATOM 159 CA ILE A 12 2.958 2.019 -22.607 1.00 16.66 C ATOM 160 C ILE A 12 2.227 2.036 -23.946 1.00 16.66 C ATOM 161 O ILE A 12 2.812 2.292 -24.999 1.00 16.66 O ATOM 162 CB ILE A 12 3.933 0.839 -22.501 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.229 -0.452 -22.947 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.349 0.681 -21.025 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.221 -1.618 -22.959 1.00 50.00 C ATOM 0 H ILE A 12 2.210 1.095 -20.910 1.00 16.66 H new ATOM 0 HA ILE A 12 3.511 2.955 -22.529 1.00 16.66 H new ATOM 0 HB ILE A 12 4.802 1.022 -23.132 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.402 -0.675 -22.273 1.00 50.00 H new ATOM 0 HG13 ILE A 12 2.803 -0.318 -23.941 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.043 -0.154 -20.930 1.00 50.00 H new ATOM 0 HG22 ILE A 12 4.833 1.596 -20.684 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.465 0.489 -20.416 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.710 -2.527 -23.277 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.033 -1.397 -23.651 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.627 -1.761 -21.957 1.00 50.00 H new ATOM 177 N CYS A 13 0.930 1.764 -23.867 1.00 16.66 N ATOM 178 CA CYS A 13 0.058 1.740 -25.031 1.00 16.66 C ATOM 179 C CYS A 13 -0.401 3.159 -25.368 1.00 16.66 C ATOM 180 O CYS A 13 -1.091 3.379 -26.362 1.00 16.66 O ATOM 181 CB CYS A 13 -1.159 0.846 -24.745 1.00 16.66 C ATOM 182 SG CYS A 13 -1.281 0.508 -22.937 1.00 16.66 S ATOM 0 H CYS A 13 0.454 1.553 -22.990 1.00 16.66 H new ATOM 0 HA CYS A 13 0.606 1.336 -25.883 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -2.069 1.334 -25.095 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -1.069 -0.092 -25.293 1.00 16.66 H new ATOM 0 HG CYS A 13 -2.295 -0.273 -22.709 1.00 16.66 H new ATOM 187 N LYS A 14 -0.001 4.112 -24.527 1.00 16.66 N ATOM 188 CA LYS A 14 -0.351 5.518 -24.726 1.00 16.66 C ATOM 189 C LYS A 14 -1.848 5.778 -24.544 1.00 16.66 C ATOM 190 O LYS A 14 -2.506 6.290 -25.450 1.00 16.66 O ATOM 191 CB LYS A 14 0.097 5.986 -26.115 1.00 25.00 C ATOM 192 CG LYS A 14 1.627 5.946 -26.195 1.00 25.00 C ATOM 193 CD LYS A 14 2.087 6.474 -27.555 1.00 25.00 C ATOM 194 CE LYS A 14 3.617 6.474 -27.611 1.00 25.00 C ATOM 195 NZ LYS A 14 4.151 7.242 -26.451 1.00 25.00 N ATOM 0 H LYS A 14 0.567 3.935 -23.699 1.00 16.66 H new ATOM 0 HA LYS A 14 0.174 6.089 -23.960 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.335 5.346 -26.884 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -0.262 6.998 -26.304 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.058 6.548 -25.396 1.00 25.00 H new ATOM 0 HG3 LYS A 14 1.982 4.925 -26.052 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.683 5.852 -28.354 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.707 7.483 -27.713 1.00 25.00 H new ATOM 0 HE2 LYS A 14 3.993 5.451 -27.589 1.00 25.00 H new ATOM 0 HE3 LYS A 14 3.958 6.920 -28.545 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.116 7.565 -26.663 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 3.542 8.066 -26.270 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 4.168 6.632 -25.609 1.00 25.00 H new ATOM 208 N THR A 15 -2.381 5.448 -23.364 1.00 25.00 N ATOM 209 CA THR A 15 -3.797 5.685 -23.088 1.00 25.00 C ATOM 210 C THR A 15 -4.012 6.168 -21.639 1.00 25.00 C ATOM 211 O THR A 15 -3.681 5.459 -20.690 1.00 25.00 O ATOM 212 CB THR A 15 -4.575 4.384 -23.293 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.993 3.654 -24.363 1.00 50.00 O ATOM 214 CG2 THR A 15 -6.039 4.690 -23.618 1.00 50.00 C ATOM 0 H THR A 15 -1.861 5.023 -22.596 1.00 25.00 H new ATOM 0 HA THR A 15 -4.151 6.458 -23.770 1.00 25.00 H new ATOM 0 HB THR A 15 -4.533 3.794 -22.378 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.488 2.819 -24.496 1.00 50.00 H new ATOM 0 HG21 THR A 15 -6.583 3.756 -23.762 1.00 50.00 H new ATOM 0 HG22 THR A 15 -6.486 5.247 -22.794 1.00 50.00 H new ATOM 0 HG23 THR A 15 -6.093 5.285 -24.530 1.00 50.00 H new ATOM 222 N PRO A 16 -4.594 7.336 -21.459 1.00 50.00 N ATOM 223 CA PRO A 16 -4.906 7.903 -20.104 1.00 50.00 C ATOM 224 C PRO A 16 -5.648 6.924 -19.193 1.00 50.00 C ATOM 225 O PRO A 16 -5.838 5.756 -19.538 1.00 50.00 O ATOM 226 CB PRO A 16 -5.793 9.109 -20.422 1.00 50.00 C ATOM 227 CG PRO A 16 -5.366 9.544 -21.778 1.00 50.00 C ATOM 228 CD PRO A 16 -4.992 8.267 -22.529 1.00 50.00 C ATOM 0 HA PRO A 16 -3.995 8.147 -19.557 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -6.849 8.839 -20.407 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.657 9.905 -19.690 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -6.169 10.076 -22.288 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -4.518 10.226 -21.720 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -5.833 7.880 -23.104 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -4.178 8.440 -23.232 1.00 50.00 H new ATOM 236 N TYR A 17 -6.053 7.413 -18.018 1.00 25.00 N ATOM 237 CA TYR A 17 -6.757 6.585 -17.050 1.00 25.00 C ATOM 238 C TYR A 17 -8.208 6.426 -17.421 1.00 25.00 C ATOM 239 O TYR A 17 -8.917 7.400 -17.676 1.00 25.00 O ATOM 240 CB TYR A 17 -6.724 7.215 -15.656 1.00 25.00 C ATOM 241 CG TYR A 17 -7.026 6.199 -14.563 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.179 4.827 -14.841 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.112 6.644 -13.244 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.425 3.924 -13.799 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.355 5.736 -12.212 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.512 4.379 -12.486 1.00 50.00 C ATOM 247 OH TYR A 17 -7.755 3.492 -11.458 1.00 50.00 O ATOM 0 H TYR A 17 -5.903 8.377 -17.719 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.251 5.619 -17.050 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.742 7.655 -15.480 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.450 8.026 -15.608 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.107 4.471 -15.858 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.990 7.694 -13.021 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.547 2.873 -14.014 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.422 6.088 -11.193 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.637 2.575 -11.782 1.00 50.00 H new ATOM 257 N ASP A 18 -8.644 5.195 -17.397 1.00 25.00 N ATOM 258 CA ASP A 18 -10.022 4.875 -17.675 1.00 25.00 C ATOM 259 C ASP A 18 -10.455 3.759 -16.739 1.00 25.00 C ATOM 260 O ASP A 18 -9.903 2.661 -16.785 1.00 25.00 O ATOM 261 CB ASP A 18 -10.163 4.454 -19.132 1.00 50.00 C ATOM 262 CG ASP A 18 -10.066 5.675 -20.043 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.123 6.780 -19.531 1.00 50.00 O ATOM 264 OD2 ASP A 18 -9.935 5.487 -21.241 1.00 50.00 O ATOM 0 H ASP A 18 -8.058 4.387 -17.185 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.659 5.744 -17.512 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.383 3.737 -19.388 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.119 3.953 -19.283 1.00 50.00 H new ATOM 270 N GLU A 19 -11.427 4.039 -15.878 1.00 25.00 N ATOM 271 CA GLU A 19 -11.895 3.031 -14.935 1.00 25.00 C ATOM 272 C GLU A 19 -12.283 1.759 -15.674 1.00 25.00 C ATOM 273 O GLU A 19 -12.754 0.793 -15.075 1.00 25.00 O ATOM 274 CB GLU A 19 -13.097 3.549 -14.147 1.00 50.00 C ATOM 275 CG GLU A 19 -12.659 4.683 -13.222 1.00 50.00 C ATOM 276 CD GLU A 19 -13.838 5.132 -12.367 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.956 4.782 -12.703 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.603 5.811 -11.382 1.00 50.00 O ATOM 0 H GLU A 19 -11.900 4.941 -15.813 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.084 2.812 -14.241 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.867 3.903 -14.832 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.537 2.740 -13.563 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.841 4.349 -12.584 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.284 5.521 -13.810 1.00 50.00 H new ATOM 286 N SER A 20 -12.052 1.763 -16.980 1.00 50.00 N ATOM 287 CA SER A 20 -12.346 0.602 -17.812 1.00 50.00 C ATOM 288 C SER A 20 -11.060 -0.166 -18.012 1.00 50.00 C ATOM 289 O SER A 20 -11.047 -1.309 -18.469 1.00 50.00 O ATOM 290 CB SER A 20 -12.905 1.044 -19.165 1.00 50.00 C ATOM 291 OG SER A 20 -14.283 1.361 -19.024 1.00 50.00 O ATOM 0 H SER A 20 -11.662 2.557 -17.487 1.00 50.00 H new ATOM 0 HA SER A 20 -13.093 -0.026 -17.326 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.356 1.911 -19.532 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.776 0.251 -19.901 1.00 50.00 H new ATOM 0 HG SER A 20 -14.643 1.646 -19.890 1.00 50.00 H new ATOM 297 N LYS A 21 -9.976 0.500 -17.645 1.00 16.66 N ATOM 298 CA LYS A 21 -8.651 -0.052 -17.745 1.00 16.66 C ATOM 299 C LYS A 21 -8.117 -0.276 -16.359 1.00 16.66 C ATOM 300 O LYS A 21 -8.244 0.587 -15.490 1.00 16.66 O ATOM 301 CB LYS A 21 -7.758 0.926 -18.493 1.00 16.66 C ATOM 302 CG LYS A 21 -7.361 0.303 -19.821 1.00 16.66 C ATOM 303 CD LYS A 21 -8.577 0.251 -20.760 1.00 25.00 C ATOM 304 CE LYS A 21 -8.760 -1.166 -21.311 1.00 50.00 C ATOM 305 NZ LYS A 21 -9.832 -1.154 -22.346 1.00 50.00 N ATOM 0 H LYS A 21 -10.001 1.447 -17.267 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.674 -0.999 -18.285 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.283 1.867 -18.659 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -6.871 1.156 -17.903 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.561 0.884 -20.280 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.973 -0.702 -19.659 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -9.474 0.559 -20.223 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.441 0.954 -21.582 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -7.825 -1.525 -21.742 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -9.023 -1.851 -20.505 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -9.961 -2.114 -22.724 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -10.723 -0.828 -21.920 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.562 -0.512 -23.118 1.00 50.00 H new ATOM 318 N PHE A 22 -7.529 -1.427 -16.145 1.00 16.66 N ATOM 319 CA PHE A 22 -6.991 -1.726 -14.847 1.00 16.66 C ATOM 320 C PHE A 22 -5.495 -1.794 -14.895 1.00 16.66 C ATOM 321 O PHE A 22 -4.898 -2.429 -15.762 1.00 16.66 O ATOM 322 CB PHE A 22 -7.553 -2.997 -14.335 1.00 16.66 C ATOM 323 CG PHE A 22 -7.072 -4.087 -15.221 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.769 -4.384 -16.386 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.902 -4.763 -14.902 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.296 -5.370 -17.240 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.413 -5.742 -15.752 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.111 -6.054 -16.931 1.00 16.66 C ATOM 0 H PHE A 22 -7.413 -2.161 -16.844 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.273 -0.923 -14.166 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.235 -3.170 -13.307 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.642 -2.960 -14.330 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.676 -3.849 -16.626 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.373 -4.526 -13.991 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.840 -5.611 -18.142 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.499 -6.263 -15.509 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.737 -6.818 -17.597 1.00 16.66 H new ATOM 338 N TYR A 23 -4.912 -1.062 -13.988 1.00 16.66 N ATOM 339 CA TYR A 23 -3.485 -0.921 -13.921 1.00 16.66 C ATOM 340 C TYR A 23 -2.790 -1.691 -12.833 1.00 16.66 C ATOM 341 O TYR A 23 -3.374 -2.309 -11.944 1.00 16.66 O ATOM 342 CB TYR A 23 -3.183 0.533 -13.708 1.00 16.66 C ATOM 343 CG TYR A 23 -3.859 1.268 -14.794 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.222 1.509 -14.707 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.136 1.706 -15.886 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.860 2.200 -15.713 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.771 2.398 -16.893 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.139 2.657 -16.815 1.00 50.00 C ATOM 349 OH TYR A 23 -5.772 3.352 -17.825 1.00 50.00 O ATOM 0 H TYR A 23 -5.417 -0.543 -13.270 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.107 -1.331 -14.858 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.542 0.865 -12.734 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.108 0.713 -13.729 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.781 1.156 -13.853 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.077 1.507 -15.950 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.921 2.388 -15.648 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.207 2.742 -17.747 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.189 4.074 -18.141 1.00 50.00 H new ATOM 359 N ILE A 24 -1.498 -1.557 -12.962 1.00 16.66 N ATOM 360 CA ILE A 24 -0.509 -2.125 -12.060 1.00 16.66 C ATOM 361 C ILE A 24 0.690 -1.176 -12.074 1.00 16.66 C ATOM 362 O ILE A 24 1.148 -0.788 -13.154 1.00 16.66 O ATOM 363 CB ILE A 24 -0.057 -3.529 -12.500 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.505 -3.474 -13.920 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.207 -4.548 -12.439 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.486 -2.793 -14.876 1.00 16.66 C ATOM 0 H ILE A 24 -1.079 -1.029 -13.727 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.941 -2.233 -11.065 1.00 16.66 H new ATOM 0 HB ILE A 24 0.717 -3.857 -11.806 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.449 -2.930 -13.921 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.719 -4.484 -14.270 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.844 -5.525 -12.758 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.580 -4.615 -11.417 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -2.013 -4.227 -13.099 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.063 -2.766 -15.880 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.421 -3.353 -14.891 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.679 -1.775 -14.536 1.00 16.66 H new ATOM 378 N GLY A 25 1.155 -0.754 -10.897 1.00 16.66 N ATOM 379 CA GLY A 25 2.255 0.204 -10.822 1.00 16.66 C ATOM 380 C GLY A 25 3.651 -0.423 -10.810 1.00 16.66 C ATOM 381 O GLY A 25 4.008 -1.175 -9.904 1.00 16.66 O ATOM 0 H GLY A 25 0.791 -1.057 -9.994 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.185 0.884 -11.671 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.134 0.805 -9.921 1.00 16.66 H new ATOM 385 N CYS A 26 4.457 -0.017 -11.794 1.00 16.66 N ATOM 386 CA CYS A 26 5.844 -0.424 -11.894 1.00 16.66 C ATOM 387 C CYS A 26 6.467 -0.182 -10.516 1.00 16.66 C ATOM 388 O CYS A 26 6.565 0.961 -10.080 1.00 16.66 O ATOM 389 CB CYS A 26 6.491 0.485 -12.963 1.00 16.66 C ATOM 390 SG CYS A 26 7.809 -0.363 -13.941 1.00 16.66 S ATOM 0 H CYS A 26 4.156 0.606 -12.543 1.00 16.66 H new ATOM 0 HA CYS A 26 5.978 -1.468 -12.176 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.717 0.843 -13.642 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.917 1.362 -12.475 1.00 16.66 H new ATOM 395 N ASP A 27 6.856 -1.240 -9.818 1.00 16.66 N ATOM 396 CA ASP A 27 7.422 -1.074 -8.485 1.00 16.66 C ATOM 397 C ASP A 27 8.693 -0.283 -8.589 1.00 16.66 C ATOM 398 O ASP A 27 9.010 0.553 -7.743 1.00 16.66 O ATOM 399 CB ASP A 27 7.704 -2.433 -7.843 1.00 25.00 C ATOM 400 CG ASP A 27 8.106 -2.244 -6.385 1.00 25.00 C ATOM 401 OD1 ASP A 27 8.245 -3.242 -5.694 1.00 25.00 O ATOM 402 OD2 ASP A 27 8.271 -1.105 -5.979 1.00 25.00 O ATOM 0 H ASP A 27 6.793 -2.205 -10.143 1.00 16.66 H new ATOM 0 HA ASP A 27 6.706 -0.544 -7.857 1.00 16.66 H new ATOM 0 HB2 ASP A 27 6.819 -3.066 -7.906 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.500 -2.943 -8.386 1.00 25.00 H new ATOM 408 N ARG A 28 9.408 -0.555 -9.657 1.00 16.66 N ATOM 409 CA ARG A 28 10.649 0.116 -9.928 1.00 16.66 C ATOM 410 C ARG A 28 10.430 1.280 -10.886 1.00 16.66 C ATOM 411 O ARG A 28 11.028 2.342 -10.719 1.00 16.66 O ATOM 412 CB ARG A 28 11.636 -0.879 -10.521 1.00 16.66 C ATOM 413 CG ARG A 28 12.770 -0.117 -11.189 1.00 16.66 C ATOM 414 CD ARG A 28 13.694 -1.090 -11.913 1.00 50.00 C ATOM 415 NE ARG A 28 14.987 -0.468 -12.174 1.00 50.00 N ATOM 416 CZ ARG A 28 15.132 0.470 -13.105 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.098 0.882 -13.786 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.310 0.983 -13.335 1.00 50.00 N ATOM 0 H ARG A 28 9.142 -1.247 -10.358 1.00 16.66 H new ATOM 0 HA ARG A 28 11.052 0.516 -8.997 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.029 -1.530 -9.740 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.134 -1.519 -11.247 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.366 0.608 -11.895 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.332 0.444 -10.442 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.831 -1.988 -11.310 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.238 -1.403 -12.852 1.00 50.00 H new ATOM 0 HE ARG A 28 15.799 -0.759 -11.630 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.176 0.484 -13.604 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.211 1.602 -14.500 1.00 50.00 H new ATOM 0 HH21 ARG A 28 17.118 0.664 -12.801 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.422 1.703 -14.049 1.00 50.00 H new ATOM 431 N CYS A 29 9.591 1.081 -11.904 1.00 16.66 N ATOM 432 CA CYS A 29 9.355 2.135 -12.861 1.00 16.66 C ATOM 433 C CYS A 29 8.408 3.192 -12.276 1.00 16.66 C ATOM 434 O CYS A 29 8.441 4.353 -12.679 1.00 16.66 O ATOM 435 CB CYS A 29 8.806 1.550 -14.170 1.00 16.66 C ATOM 436 SG CYS A 29 8.449 -0.282 -14.027 1.00 16.66 S ATOM 0 H CYS A 29 9.079 0.216 -12.076 1.00 16.66 H new ATOM 0 HA CYS A 29 10.301 2.628 -13.085 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.893 2.076 -14.447 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.526 1.717 -14.971 1.00 16.66 H new ATOM 0 HG CYS A 29 8.212 -0.771 -15.208 1.00 16.66 H new ATOM 441 N GLN A 30 7.596 2.778 -11.300 1.00 16.66 N ATOM 442 CA GLN A 30 6.664 3.685 -10.624 1.00 16.66 C ATOM 443 C GLN A 30 5.525 4.166 -11.536 1.00 16.66 C ATOM 444 O GLN A 30 4.943 5.222 -11.289 1.00 16.66 O ATOM 445 CB GLN A 30 7.465 4.878 -10.049 1.00 16.66 C ATOM 446 CG GLN A 30 7.264 6.160 -10.879 1.00 16.66 C ATOM 447 CD GLN A 30 8.496 7.052 -10.770 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.754 7.631 -9.714 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.277 7.195 -11.804 1.00 16.66 N ATOM 0 H GLN A 30 7.565 1.817 -10.959 1.00 16.66 H new ATOM 0 HA GLN A 30 6.178 3.136 -9.818 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.156 5.060 -9.020 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.525 4.625 -10.024 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.083 5.902 -11.923 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.384 6.697 -10.526 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.060 6.714 -12.677 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.105 7.788 -11.740 1.00 16.66 H new ATOM 458 N ASN A 31 5.182 3.396 -12.575 1.00 16.66 N ATOM 459 CA ASN A 31 4.102 3.795 -13.459 1.00 16.66 C ATOM 460 C ASN A 31 3.170 2.641 -13.751 1.00 16.66 C ATOM 461 O ASN A 31 3.418 1.510 -13.336 1.00 16.66 O ATOM 462 CB ASN A 31 4.631 4.398 -14.730 1.00 16.66 C ATOM 463 CG ASN A 31 5.557 3.423 -15.437 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.192 2.271 -15.651 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.747 3.815 -15.807 1.00 50.00 N ATOM 0 H ASN A 31 5.631 2.512 -12.814 1.00 16.66 H new ATOM 0 HA ASN A 31 3.525 4.562 -12.942 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.802 4.662 -15.386 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.167 5.320 -14.506 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.376 3.163 -16.275 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.047 4.773 -15.628 1.00 50.00 H new ATOM 472 N TRP A 32 2.055 2.953 -14.393 1.00 16.66 N ATOM 473 CA TRP A 32 1.031 1.951 -14.639 1.00 16.66 C ATOM 474 C TRP A 32 0.695 1.694 -16.094 1.00 16.66 C ATOM 475 O TRP A 32 0.700 2.600 -16.927 1.00 16.66 O ATOM 476 CB TRP A 32 -0.235 2.469 -14.022 1.00 16.66 C ATOM 477 CG TRP A 32 0.138 3.758 -13.511 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.203 4.899 -14.192 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.641 3.994 -12.239 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.692 5.875 -13.350 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.985 5.341 -12.116 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.802 3.146 -11.178 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.500 5.823 -10.939 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.311 3.608 -10.014 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.670 4.941 -9.875 1.00 16.66 C ATOM 0 H TRP A 32 1.837 3.883 -14.750 1.00 16.66 H new ATOM 0 HA TRP A 32 1.420 1.019 -14.230 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.036 2.546 -14.757 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.592 1.812 -13.229 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.079 5.037 -15.226 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.819 6.854 -13.606 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.522 2.107 -11.270 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.768 6.865 -10.840 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.440 2.931 -9.182 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.081 5.295 -8.941 1.00 16.66 H new ATOM 496 N TYR A 33 0.292 0.466 -16.346 1.00 16.66 N ATOM 497 CA TYR A 33 -0.190 0.082 -17.668 1.00 16.66 C ATOM 498 C TYR A 33 -1.417 -0.790 -17.514 1.00 16.66 C ATOM 499 O TYR A 33 -1.611 -1.401 -16.462 1.00 16.66 O ATOM 500 CB TYR A 33 0.854 -0.722 -18.442 1.00 16.66 C ATOM 501 CG TYR A 33 2.203 -0.446 -17.878 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.926 0.676 -18.284 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.727 -1.323 -16.942 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.185 0.919 -17.746 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.977 -1.088 -16.402 1.00 16.66 C ATOM 506 CZ TYR A 33 4.718 0.038 -16.803 1.00 50.00 C ATOM 507 OH TYR A 33 5.963 0.284 -16.269 1.00 50.00 O ATOM 0 H TYR A 33 0.286 -0.287 -15.658 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.411 0.998 -18.216 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.631 -1.787 -18.378 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.827 -0.454 -19.498 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.509 1.354 -19.014 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.159 -2.189 -16.635 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.749 1.786 -18.057 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.386 -1.770 -15.671 1.00 16.66 H new ATOM 0 HH TYR A 33 5.949 1.137 -15.786 1.00 50.00 H new ATOM 517 N HIS A 34 -2.218 -0.903 -18.569 1.00 16.66 N ATOM 518 CA HIS A 34 -3.343 -1.787 -18.498 1.00 16.66 C ATOM 519 C HIS A 34 -2.759 -3.178 -18.588 1.00 16.66 C ATOM 520 O HIS A 34 -1.770 -3.394 -19.294 1.00 16.66 O ATOM 521 CB HIS A 34 -4.334 -1.551 -19.640 1.00 16.66 C ATOM 522 CG HIS A 34 -4.180 -0.158 -20.199 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.646 0.096 -21.463 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.592 1.055 -19.723 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.796 1.412 -21.701 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.360 2.042 -20.671 1.00 16.66 N ATOM 0 H HIS A 34 -2.104 -0.404 -19.451 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.906 -1.627 -17.579 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.169 -2.285 -20.429 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.353 -1.693 -19.280 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.033 1.221 -18.751 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.495 1.899 -22.617 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -4.575 3.036 -20.595 1.00 16.66 H new ATOM 534 N GLY A 35 -3.312 -4.105 -17.853 1.00 16.66 N ATOM 535 CA GLY A 35 -2.759 -5.443 -17.852 1.00 16.66 C ATOM 536 C GLY A 35 -2.369 -5.901 -19.245 1.00 16.66 C ATOM 537 O GLY A 35 -1.234 -6.314 -19.476 1.00 16.66 O ATOM 0 H GLY A 35 -4.128 -3.969 -17.257 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.884 -5.472 -17.203 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.489 -6.136 -17.434 1.00 16.66 H new ATOM 541 N ARG A 36 -3.301 -5.827 -20.169 1.00 16.66 N ATOM 542 CA ARG A 36 -3.023 -6.237 -21.531 1.00 16.66 C ATOM 543 C ARG A 36 -2.184 -5.192 -22.225 1.00 16.66 C ATOM 544 O ARG A 36 -1.527 -5.471 -23.230 1.00 16.66 O ATOM 545 CB ARG A 36 -4.332 -6.448 -22.286 1.00 16.66 C ATOM 546 CG ARG A 36 -4.927 -5.087 -22.692 1.00 16.66 C ATOM 547 CD ARG A 36 -6.443 -5.122 -22.532 1.00 50.00 C ATOM 548 NE ARG A 36 -7.072 -4.172 -23.442 1.00 50.00 N ATOM 549 CZ ARG A 36 -8.339 -4.314 -23.812 1.00 50.00 C ATOM 550 NH1 ARG A 36 -9.040 -5.319 -23.360 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.884 -3.453 -24.626 1.00 50.00 N ATOM 0 H ARG A 36 -4.250 -5.490 -20.007 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.469 -7.176 -21.514 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.157 -7.057 -23.173 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -5.039 -6.992 -21.660 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -4.504 -4.295 -22.074 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -4.666 -4.858 -23.725 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -6.813 -6.127 -22.733 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -6.712 -4.883 -21.503 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.530 -3.386 -23.800 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.614 -5.993 -22.724 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -10.014 -5.430 -23.643 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -8.337 -2.668 -24.980 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.858 -3.564 -24.909 1.00 50.00 H new ATOM 564 N CYS A 37 -2.209 -3.984 -21.691 1.00 16.66 N ATOM 565 CA CYS A 37 -1.445 -2.920 -22.285 1.00 16.66 C ATOM 566 C CYS A 37 -0.016 -3.389 -22.470 1.00 16.66 C ATOM 567 O CYS A 37 0.704 -2.927 -23.353 1.00 16.66 O ATOM 568 CB CYS A 37 -1.487 -1.676 -21.407 1.00 16.66 C ATOM 569 SG CYS A 37 -1.344 -0.180 -22.452 1.00 16.66 S ATOM 0 H CYS A 37 -2.743 -3.725 -20.861 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.874 -2.660 -23.253 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.419 -1.649 -20.842 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.674 -1.704 -20.681 1.00 16.66 H new ATOM 0 HG CYS A 37 -0.314 0.517 -22.074 1.00 16.66 H new ATOM 574 N VAL A 38 0.374 -4.330 -21.618 1.00 16.66 N ATOM 575 CA VAL A 38 1.710 -4.900 -21.672 1.00 16.66 C ATOM 576 C VAL A 38 1.628 -6.403 -21.888 1.00 16.66 C ATOM 577 O VAL A 38 2.637 -7.107 -21.836 1.00 16.66 O ATOM 578 CB VAL A 38 2.448 -4.583 -20.376 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.287 -3.099 -20.083 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.855 -5.383 -19.216 1.00 16.66 C ATOM 0 H VAL A 38 -0.219 -4.713 -20.882 1.00 16.66 H new ATOM 0 HA VAL A 38 2.258 -4.465 -22.507 1.00 16.66 H new ATOM 0 HB VAL A 38 3.500 -4.846 -20.485 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.809 -2.852 -19.158 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.708 -2.518 -20.904 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.228 -2.862 -19.977 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.393 -5.146 -18.298 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.803 -5.126 -19.097 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.947 -6.449 -19.425 1.00 16.66 H new ATOM 590 N GLY A 39 0.415 -6.883 -22.152 1.00 16.66 N ATOM 591 CA GLY A 39 0.203 -8.306 -22.398 1.00 16.66 C ATOM 592 C GLY A 39 0.281 -9.113 -21.120 1.00 16.66 C ATOM 593 O GLY A 39 0.958 -10.140 -21.068 1.00 16.66 O ATOM 0 H GLY A 39 -0.429 -6.313 -22.201 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.772 -8.454 -22.863 1.00 16.66 H new ATOM 0 HA3 GLY A 39 0.951 -8.669 -23.104 1.00 16.66 H new ATOM 597 N ILE A 40 -0.398 -8.644 -20.087 1.00 16.66 N ATOM 598 CA ILE A 40 -0.378 -9.337 -18.807 1.00 16.66 C ATOM 599 C ILE A 40 -1.752 -9.926 -18.493 1.00 16.66 C ATOM 600 O ILE A 40 -2.750 -9.562 -19.114 1.00 16.66 O ATOM 601 CB ILE A 40 0.039 -8.349 -17.703 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.214 -8.932 -16.894 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.151 -8.047 -16.794 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.216 -8.362 -15.477 1.00 16.66 C ATOM 0 H ILE A 40 -0.964 -7.796 -20.106 1.00 16.66 H new ATOM 0 HA ILE A 40 0.340 -10.156 -18.856 1.00 16.66 H new ATOM 0 HB ILE A 40 0.365 -7.415 -18.160 1.00 16.66 H new ATOM 0 HG12 ILE A 40 1.135 -10.018 -16.856 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.157 -8.698 -17.389 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.846 -7.347 -16.016 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.956 -7.607 -17.383 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.501 -8.971 -16.334 1.00 16.66 H new ATOM 0 HD11 ILE A 40 2.051 -8.782 -14.917 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.318 -7.278 -15.521 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.280 -8.619 -14.980 1.00 16.66 H new ATOM 616 N LEU A 41 -1.794 -10.817 -17.510 1.00 16.66 N ATOM 617 CA LEU A 41 -3.051 -11.420 -17.105 1.00 16.66 C ATOM 618 C LEU A 41 -4.020 -10.334 -16.659 1.00 16.66 C ATOM 619 O LEU A 41 -3.635 -9.188 -16.432 1.00 16.66 O ATOM 620 CB LEU A 41 -2.868 -12.451 -15.992 1.00 25.00 C ATOM 621 CG LEU A 41 -1.945 -13.579 -16.465 1.00 25.00 C ATOM 622 CD1 LEU A 41 -1.699 -14.545 -15.304 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.606 -14.335 -17.627 1.00 50.00 C ATOM 0 H LEU A 41 -0.979 -11.134 -16.985 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.457 -11.948 -17.968 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.446 -11.972 -15.108 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.836 -12.860 -15.702 1.00 25.00 H new ATOM 0 HG LEU A 41 -0.998 -13.158 -16.803 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.043 -15.350 -15.634 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.230 -14.010 -14.478 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.649 -14.964 -14.972 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.947 -15.137 -17.961 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.553 -14.759 -17.293 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.788 -13.647 -18.452 1.00 50.00 H new ATOM 635 N GLN A 42 -5.279 -10.705 -16.571 1.00 16.66 N ATOM 636 CA GLN A 42 -6.328 -9.769 -16.188 1.00 16.66 C ATOM 637 C GLN A 42 -6.333 -9.558 -14.688 1.00 16.66 C ATOM 638 O GLN A 42 -6.233 -8.433 -14.200 1.00 16.66 O ATOM 639 CB GLN A 42 -7.670 -10.341 -16.655 1.00 16.66 C ATOM 640 CG GLN A 42 -8.837 -9.784 -15.826 1.00 16.66 C ATOM 641 CD GLN A 42 -10.010 -10.755 -15.896 1.00 25.00 C ATOM 642 OE1 GLN A 42 -11.168 -10.344 -15.823 1.00 25.00 O ATOM 643 NE2 GLN A 42 -9.770 -12.034 -16.025 1.00 25.00 N ATOM 0 H GLN A 42 -5.608 -11.652 -16.759 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.152 -8.800 -16.655 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.823 -10.101 -17.707 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.651 -11.428 -16.575 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.528 -9.642 -14.790 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.135 -8.807 -16.206 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -8.808 -12.369 -16.085 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.544 -12.697 -16.066 1.00 25.00 H new ATOM 652 N SER A 43 -6.446 -10.659 -13.968 1.00 16.66 N ATOM 653 CA SER A 43 -6.461 -10.611 -12.524 1.00 16.66 C ATOM 654 C SER A 43 -5.079 -10.252 -12.011 1.00 16.66 C ATOM 655 O SER A 43 -4.913 -9.895 -10.847 1.00 16.66 O ATOM 656 CB SER A 43 -6.885 -11.969 -11.965 1.00 50.00 C ATOM 657 OG SER A 43 -8.228 -12.234 -12.350 1.00 50.00 O ATOM 0 H SER A 43 -6.529 -11.596 -14.363 1.00 16.66 H new ATOM 0 HA SER A 43 -7.173 -9.853 -12.197 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.225 -12.752 -12.339 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.798 -11.972 -10.878 1.00 50.00 H new ATOM 0 HG SER A 43 -8.504 -13.105 -11.995 1.00 50.00 H new ATOM 663 N GLU A 44 -4.088 -10.376 -12.892 1.00 16.66 N ATOM 664 CA GLU A 44 -2.708 -10.102 -12.518 1.00 16.66 C ATOM 665 C GLU A 44 -2.610 -8.851 -11.677 1.00 16.66 C ATOM 666 O GLU A 44 -1.617 -8.640 -10.999 1.00 16.66 O ATOM 667 CB GLU A 44 -1.805 -9.973 -13.749 1.00 16.66 C ATOM 668 CG GLU A 44 -0.541 -10.835 -13.535 1.00 16.66 C ATOM 669 CD GLU A 44 0.084 -11.237 -14.866 1.00 25.00 C ATOM 670 OE1 GLU A 44 1.194 -11.744 -14.845 1.00 50.00 O ATOM 671 OE2 GLU A 44 -0.551 -11.039 -15.879 1.00 50.00 O ATOM 0 H GLU A 44 -4.216 -10.663 -13.862 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.364 -10.951 -11.928 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.337 -10.299 -14.643 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.528 -8.930 -13.906 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.185 -10.279 -12.942 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.799 -11.729 -12.967 1.00 16.66 H new ATOM 679 N ALA A 45 -3.625 -8.020 -11.733 1.00 16.66 N ATOM 680 CA ALA A 45 -3.617 -6.796 -10.967 1.00 16.66 C ATOM 681 C ALA A 45 -3.782 -7.068 -9.465 1.00 16.66 C ATOM 682 O ALA A 45 -3.022 -6.548 -8.651 1.00 16.66 O ATOM 683 CB ALA A 45 -4.738 -5.883 -11.472 1.00 25.00 C ATOM 0 H ALA A 45 -4.462 -8.168 -12.297 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.652 -6.307 -11.102 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.739 -4.956 -10.898 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.576 -5.657 -12.526 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.698 -6.385 -11.352 1.00 25.00 H new ATOM 689 N GLU A 46 -4.791 -7.856 -9.096 1.00 16.66 N ATOM 690 CA GLU A 46 -5.048 -8.137 -7.677 1.00 16.66 C ATOM 691 C GLU A 46 -4.263 -9.327 -7.120 1.00 16.66 C ATOM 692 O GLU A 46 -3.785 -9.280 -5.987 1.00 16.66 O ATOM 693 CB GLU A 46 -6.544 -8.371 -7.468 1.00 25.00 C ATOM 694 CG GLU A 46 -6.966 -9.661 -8.173 1.00 25.00 C ATOM 695 CD GLU A 46 -8.484 -9.720 -8.286 1.00 25.00 C ATOM 696 OE1 GLU A 46 -8.991 -9.420 -9.354 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.120 -10.063 -7.302 1.00 50.00 O ATOM 0 H GLU A 46 -5.436 -8.306 -9.745 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.704 -7.262 -7.126 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -6.766 -8.437 -6.403 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.112 -7.528 -7.860 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.517 -9.706 -9.165 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.600 -10.525 -7.618 1.00 25.00 H new ATOM 705 N LEU A 47 -4.158 -10.392 -7.892 1.00 16.66 N ATOM 706 CA LEU A 47 -3.460 -11.593 -7.429 1.00 16.66 C ATOM 707 C LEU A 47 -2.031 -11.296 -7.002 1.00 16.66 C ATOM 708 O LEU A 47 -1.451 -12.031 -6.206 1.00 16.66 O ATOM 709 CB LEU A 47 -3.458 -12.650 -8.532 1.00 16.66 C ATOM 710 CG LEU A 47 -3.053 -11.990 -9.853 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.552 -11.656 -9.845 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.392 -12.918 -11.032 1.00 16.66 C ATOM 0 H LEU A 47 -4.541 -10.458 -8.835 1.00 16.66 H new ATOM 0 HA LEU A 47 -3.995 -11.966 -6.556 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.763 -13.452 -8.283 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.446 -13.101 -8.624 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.611 -11.061 -9.968 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.278 -11.187 -10.790 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.336 -10.971 -9.025 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -0.976 -12.572 -9.714 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.100 -12.440 -11.967 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.852 -13.859 -10.922 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.464 -13.114 -11.044 1.00 16.66 H new ATOM 724 N ILE A 48 -1.464 -10.225 -7.527 1.00 16.66 N ATOM 725 CA ILE A 48 -0.100 -9.865 -7.174 1.00 16.66 C ATOM 726 C ILE A 48 -0.100 -9.039 -5.910 1.00 16.66 C ATOM 727 O ILE A 48 -1.151 -8.651 -5.396 1.00 16.66 O ATOM 728 CB ILE A 48 0.575 -9.060 -8.288 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.421 -8.057 -8.848 1.00 25.00 C ATOM 730 CG2 ILE A 48 1.073 -9.974 -9.411 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.453 -6.826 -7.977 1.00 25.00 C ATOM 0 H ILE A 48 -1.918 -9.596 -8.190 1.00 16.66 H new ATOM 0 HA ILE A 48 0.457 -10.790 -7.025 1.00 16.66 H new ATOM 0 HB ILE A 48 1.438 -8.542 -7.869 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.144 -7.786 -9.867 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.414 -8.505 -8.897 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.547 -9.372 -10.186 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.796 -10.683 -9.009 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.230 -10.518 -9.838 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.168 -6.111 -8.383 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.752 -7.103 -6.966 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.538 -6.373 -7.951 1.00 25.00 H new ATOM 743 N ASP A 49 1.087 -8.805 -5.403 1.00 25.00 N ATOM 744 CA ASP A 49 1.251 -8.057 -4.179 1.00 25.00 C ATOM 745 C ASP A 49 2.677 -7.541 -4.089 1.00 25.00 C ATOM 746 O ASP A 49 3.181 -7.195 -3.021 1.00 25.00 O ATOM 747 CB ASP A 49 0.940 -8.995 -3.038 1.00 25.00 C ATOM 748 CG ASP A 49 1.098 -8.283 -1.699 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.026 -7.066 -1.687 1.00 50.00 O ATOM 750 OD2 ASP A 49 1.296 -8.965 -0.707 1.00 50.00 O ATOM 0 H ASP A 49 1.960 -9.125 -5.823 1.00 25.00 H new ATOM 0 HA ASP A 49 0.584 -7.195 -4.144 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.078 -9.372 -3.137 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.605 -9.858 -3.078 1.00 25.00 H new ATOM 756 N GLU A 50 3.299 -7.497 -5.251 1.00 16.66 N ATOM 757 CA GLU A 50 4.656 -7.032 -5.410 1.00 16.66 C ATOM 758 C GLU A 50 4.884 -6.908 -6.902 1.00 16.66 C ATOM 759 O GLU A 50 5.941 -7.258 -7.429 1.00 16.66 O ATOM 760 CB GLU A 50 5.645 -8.027 -4.780 1.00 50.00 C ATOM 761 CG GLU A 50 6.506 -7.312 -3.736 1.00 50.00 C ATOM 762 CD GLU A 50 7.437 -6.319 -4.423 1.00 50.00 C ATOM 763 OE1 GLU A 50 8.006 -5.492 -3.727 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.565 -6.397 -5.634 1.00 50.00 O ATOM 0 H GLU A 50 2.864 -7.790 -6.126 1.00 16.66 H new ATOM 0 HA GLU A 50 4.814 -6.077 -4.909 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.101 -8.849 -4.315 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.280 -8.461 -5.552 1.00 50.00 H new ATOM 0 HG2 GLU A 50 5.869 -6.792 -3.021 1.00 50.00 H new ATOM 0 HG3 GLU A 50 7.089 -8.040 -3.172 1.00 50.00 H new ATOM 772 N TYR A 51 3.847 -6.423 -7.579 1.00 16.66 N ATOM 773 CA TYR A 51 3.890 -6.272 -9.010 1.00 16.66 C ATOM 774 C TYR A 51 4.896 -5.236 -9.424 1.00 16.66 C ATOM 775 O TYR A 51 5.051 -4.191 -8.793 1.00 16.66 O ATOM 776 CB TYR A 51 2.533 -5.852 -9.559 1.00 16.66 C ATOM 777 CG TYR A 51 2.737 -5.421 -10.988 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.074 -4.090 -11.271 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.629 -6.352 -12.025 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.297 -3.692 -12.591 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.851 -5.950 -13.346 1.00 16.66 C ATOM 782 CZ TYR A 51 3.185 -4.624 -13.630 1.00 16.66 C ATOM 783 OH TYR A 51 3.394 -4.233 -14.936 1.00 16.66 O ATOM 0 H TYR A 51 2.970 -6.130 -7.148 1.00 16.66 H new ATOM 0 HA TYR A 51 4.174 -7.244 -9.414 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.825 -6.679 -9.505 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.116 -5.036 -8.968 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.161 -3.373 -10.468 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.375 -7.379 -11.807 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.556 -2.667 -12.810 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.764 -6.667 -14.149 1.00 16.66 H new ATOM 0 HH TYR A 51 3.278 -5.003 -15.531 1.00 16.66 H new ATOM 793 N VAL A 52 5.535 -5.534 -10.527 1.00 16.66 N ATOM 794 CA VAL A 52 6.503 -4.636 -11.111 1.00 16.66 C ATOM 795 C VAL A 52 6.195 -4.483 -12.574 1.00 16.66 C ATOM 796 O VAL A 52 5.519 -5.325 -13.167 1.00 16.66 O ATOM 797 CB VAL A 52 7.930 -5.132 -10.940 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.879 -3.992 -11.345 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.158 -5.538 -9.474 1.00 50.00 C ATOM 0 H VAL A 52 5.401 -6.402 -11.045 1.00 16.66 H new ATOM 0 HA VAL A 52 6.432 -3.679 -10.595 1.00 16.66 H new ATOM 0 HB VAL A 52 8.118 -6.004 -11.566 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.912 -4.321 -11.232 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.697 -3.719 -12.384 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.702 -3.127 -10.706 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.181 -5.894 -9.350 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.993 -4.676 -8.828 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.462 -6.332 -9.204 1.00 50.00 H new ATOM 809 N CYS A 53 6.682 -3.416 -13.160 1.00 16.66 N ATOM 810 CA CYS A 53 6.443 -3.170 -14.531 1.00 16.66 C ATOM 811 C CYS A 53 7.402 -3.958 -15.354 1.00 16.66 C ATOM 812 O CYS A 53 8.455 -4.382 -14.877 1.00 16.66 O ATOM 813 CB CYS A 53 6.574 -1.692 -14.848 1.00 16.66 C ATOM 814 SG CYS A 53 8.117 -0.954 -14.123 1.00 16.66 S ATOM 0 H CYS A 53 7.248 -2.709 -12.691 1.00 16.66 H new ATOM 0 HA CYS A 53 5.424 -3.477 -14.767 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.580 -1.553 -15.929 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.703 -1.161 -14.463 1.00 16.66 H new ATOM 0 HG CYS A 53 8.829 -0.419 -15.070 1.00 16.66 H new ATOM 819 N PRO A 54 7.065 -4.163 -16.569 1.00 16.66 N ATOM 820 CA PRO A 54 7.911 -4.922 -17.480 1.00 16.66 C ATOM 821 C PRO A 54 9.000 -4.026 -18.034 1.00 16.66 C ATOM 822 O PRO A 54 10.096 -4.478 -18.369 1.00 16.66 O ATOM 823 CB PRO A 54 6.901 -5.368 -18.500 1.00 16.66 C ATOM 824 CG PRO A 54 5.987 -4.219 -18.647 1.00 16.66 C ATOM 825 CD PRO A 54 5.835 -3.681 -17.238 1.00 16.66 C ATOM 0 HA PRO A 54 8.460 -5.760 -17.050 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.378 -5.618 -19.447 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.368 -6.258 -18.167 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.399 -3.466 -19.318 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.027 -4.525 -19.062 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.767 -2.593 -17.225 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.936 -4.062 -16.754 1.00 16.66 H new ATOM 833 N GLN A 55 8.698 -2.733 -18.057 1.00 16.66 N ATOM 834 CA GLN A 55 9.665 -1.746 -18.491 1.00 16.66 C ATOM 835 C GLN A 55 10.755 -1.684 -17.436 1.00 16.66 C ATOM 836 O GLN A 55 11.938 -1.535 -17.745 1.00 16.66 O ATOM 837 CB GLN A 55 8.997 -0.375 -18.642 1.00 16.66 C ATOM 838 CG GLN A 55 9.989 0.618 -19.255 1.00 16.66 C ATOM 839 CD GLN A 55 10.205 0.296 -20.731 1.00 50.00 C ATOM 840 OE1 GLN A 55 9.259 0.325 -21.518 1.00 50.00 O ATOM 841 NE2 GLN A 55 11.400 -0.007 -21.154 1.00 50.00 N ATOM 0 H GLN A 55 7.794 -2.350 -17.781 1.00 16.66 H new ATOM 0 HA GLN A 55 10.082 -2.021 -19.460 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.113 -0.458 -19.274 1.00 16.66 H new ATOM 0 HB3 GLN A 55 8.661 -0.015 -17.670 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.612 1.635 -19.148 1.00 16.66 H new ATOM 0 HG3 GLN A 55 10.938 0.572 -18.722 1.00 16.66 H new ATOM 0 HE21 GLN A 55 12.182 -0.030 -20.500 1.00 50.00 H new ATOM 0 HE22 GLN A 55 11.553 -0.221 -22.139 1.00 50.00 H new ATOM 850 N CYS A 56 10.334 -1.832 -16.176 1.00 16.66 N ATOM 851 CA CYS A 56 11.269 -1.827 -15.062 1.00 16.66 C ATOM 852 C CYS A 56 11.908 -3.210 -14.920 1.00 16.66 C ATOM 853 O CYS A 56 13.073 -3.331 -14.541 1.00 16.66 O ATOM 854 CB CYS A 56 10.573 -1.470 -13.734 1.00 16.66 C ATOM 855 SG CYS A 56 8.819 -0.951 -13.982 1.00 16.66 S ATOM 0 H CYS A 56 9.357 -1.956 -15.910 1.00 16.66 H new ATOM 0 HA CYS A 56 12.026 -1.071 -15.273 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.604 -2.331 -13.067 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.122 -0.666 -13.243 1.00 16.66 H new ATOM 0 HG CYS A 56 8.378 -0.381 -12.900 1.00 16.66 H new ATOM 860 N GLN A 57 11.125 -4.247 -15.215 1.00 16.66 N ATOM 861 CA GLN A 57 11.607 -5.621 -15.105 1.00 16.66 C ATOM 862 C GLN A 57 12.923 -5.794 -15.851 1.00 16.66 C ATOM 863 O GLN A 57 13.806 -6.528 -15.408 1.00 16.66 O ATOM 864 CB GLN A 57 10.565 -6.592 -15.668 1.00 25.00 C ATOM 865 CG GLN A 57 10.986 -8.031 -15.368 1.00 25.00 C ATOM 866 CD GLN A 57 9.914 -8.999 -15.859 1.00 50.00 C ATOM 867 OE1 GLN A 57 10.175 -10.193 -16.005 1.00 50.00 O ATOM 868 NE2 GLN A 57 8.715 -8.555 -16.118 1.00 50.00 N ATOM 0 H GLN A 57 10.159 -4.162 -15.530 1.00 16.66 H new ATOM 0 HA GLN A 57 11.772 -5.840 -14.050 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.589 -6.389 -15.227 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.465 -6.449 -16.744 1.00 25.00 H new ATOM 0 HG2 GLN A 57 11.936 -8.250 -15.855 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.140 -8.158 -14.296 1.00 25.00 H new ATOM 0 HE21 GLN A 57 8.500 -7.565 -15.996 1.00 50.00 H new ATOM 0 HE22 GLN A 57 7.992 -9.198 -16.442 1.00 50.00 H new ATOM 877 N SER A 58 13.054 -5.109 -16.977 1.00 25.00 N ATOM 878 CA SER A 58 14.277 -5.198 -17.759 1.00 25.00 C ATOM 879 C SER A 58 15.466 -4.753 -16.918 1.00 25.00 C ATOM 880 O SER A 58 16.612 -5.079 -17.225 1.00 25.00 O ATOM 881 CB SER A 58 14.172 -4.315 -19.005 1.00 50.00 C ATOM 882 OG SER A 58 14.157 -2.949 -18.613 1.00 50.00 O ATOM 0 H SER A 58 12.339 -4.494 -17.365 1.00 25.00 H new ATOM 0 HA SER A 58 14.420 -6.234 -18.066 1.00 25.00 H new ATOM 0 HB2 SER A 58 15.014 -4.505 -19.671 1.00 50.00 H new ATOM 0 HB3 SER A 58 13.265 -4.556 -19.560 1.00 50.00 H new ATOM 0 HG SER A 58 13.248 -2.694 -18.351 1.00 50.00 H new ATOM 888 N THR A 59 15.187 -3.994 -15.856 1.00 50.00 N ATOM 889 CA THR A 59 16.250 -3.500 -14.987 1.00 50.00 C ATOM 890 C THR A 59 15.820 -3.484 -13.516 1.00 50.00 C ATOM 891 O THR A 59 16.041 -2.497 -12.816 1.00 50.00 O ATOM 892 CB THR A 59 16.647 -2.084 -15.417 1.00 50.00 C ATOM 893 OG1 THR A 59 16.578 -1.990 -16.832 1.00 50.00 O ATOM 894 CG2 THR A 59 18.074 -1.776 -14.954 1.00 50.00 C ATOM 0 H THR A 59 14.246 -3.712 -15.582 1.00 50.00 H new ATOM 0 HA THR A 59 17.100 -4.176 -15.082 1.00 50.00 H new ATOM 0 HB THR A 59 15.964 -1.365 -14.964 1.00 50.00 H new ATOM 0 HG1 THR A 59 16.830 -1.085 -17.112 1.00 50.00 H new ATOM 0 HG21 THR A 59 18.347 -0.767 -15.264 1.00 50.00 H new ATOM 0 HG22 THR A 59 18.128 -1.849 -13.868 1.00 50.00 H new ATOM 0 HG23 THR A 59 18.764 -2.492 -15.400 1.00 50.00 H new ATOM 902 N GLU A 60 15.220 -4.578 -13.046 1.00 50.00 N ATOM 903 CA GLU A 60 14.788 -4.655 -11.652 1.00 50.00 C ATOM 904 C GLU A 60 15.844 -4.044 -10.736 1.00 50.00 C ATOM 905 O GLU A 60 15.522 -3.458 -9.701 1.00 50.00 O ATOM 906 CB GLU A 60 14.561 -6.113 -11.249 1.00 50.00 C ATOM 907 CG GLU A 60 13.398 -6.691 -12.054 1.00 50.00 C ATOM 908 CD GLU A 60 13.105 -8.117 -11.599 1.00 50.00 C ATOM 909 OE1 GLU A 60 12.044 -8.617 -11.933 1.00 50.00 O ATOM 910 OE2 GLU A 60 13.946 -8.687 -10.926 1.00 50.00 O ATOM 0 H GLU A 60 15.025 -5.411 -13.601 1.00 50.00 H new ATOM 0 HA GLU A 60 13.856 -4.100 -11.552 1.00 50.00 H new ATOM 0 HB2 GLU A 60 15.465 -6.695 -11.427 1.00 50.00 H new ATOM 0 HB3 GLU A 60 14.346 -6.177 -10.182 1.00 50.00 H new ATOM 0 HG2 GLU A 60 12.512 -6.070 -11.925 1.00 50.00 H new ATOM 0 HG3 GLU A 60 13.641 -6.682 -13.117 1.00 50.00 H new ATOM 918 N ASP A 61 17.108 -4.188 -11.125 1.00 50.00 N ATOM 919 CA ASP A 61 18.213 -3.651 -10.338 1.00 50.00 C ATOM 920 C ASP A 61 18.406 -2.164 -10.624 1.00 50.00 C ATOM 921 O ASP A 61 18.663 -1.769 -11.761 1.00 50.00 O ATOM 922 CB ASP A 61 19.500 -4.407 -10.673 1.00 50.00 C ATOM 923 CG ASP A 61 20.617 -3.983 -9.727 1.00 50.00 C ATOM 924 OD1 ASP A 61 20.354 -3.172 -8.855 1.00 50.00 O ATOM 925 OD2 ASP A 61 21.720 -4.480 -9.887 1.00 50.00 O ATOM 0 H ASP A 61 17.391 -4.671 -11.978 1.00 50.00 H new ATOM 0 HA ASP A 61 17.978 -3.776 -9.281 1.00 50.00 H new ATOM 0 HB2 ASP A 61 19.332 -5.481 -10.592 1.00 50.00 H new ATOM 0 HB3 ASP A 61 19.791 -4.207 -11.704 1.00 50.00 H new ATOM 931 N ALA A 62 18.278 -1.346 -9.585 1.00 50.00 N ATOM 932 CA ALA A 62 18.438 0.098 -9.735 1.00 50.00 C ATOM 933 C ALA A 62 19.807 0.429 -10.320 1.00 50.00 C ATOM 934 O ALA A 62 20.020 1.581 -10.661 1.00 0.00 O ATOM 935 CB ALA A 62 18.280 0.782 -8.377 1.00 50.00 C ATOM 936 OXT ALA A 62 20.623 -0.473 -10.416 1.00 0.00 O ATOM 0 H ALA A 62 18.066 -1.654 -8.636 1.00 50.00 H new ATOM 0 HA ALA A 62 17.669 0.462 -10.417 1.00 50.00 H new ATOM 0 HB1 ALA A 62 18.400 1.859 -8.496 1.00 50.00 H new ATOM 0 HB2 ALA A 62 17.289 0.570 -7.976 1.00 50.00 H new ATOM 0 HB3 ALA A 62 19.038 0.406 -7.690 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 3.893 -3.007 -3.447 1.00 0.00 N ATOM 944 CA ALA B 1 3.103 -3.267 -4.683 1.00 0.00 C ATOM 945 C ALA B 1 2.144 -2.105 -4.929 1.00 0.00 C ATOM 946 O ALA B 1 1.186 -1.907 -4.182 1.00 0.00 O ATOM 947 CB ALA B 1 2.321 -4.575 -4.517 1.00 0.00 C ATOM 0 H1 ALA B 1 4.546 -3.799 -3.280 1.00 0.00 H new ATOM 0 H2 ALA B 1 4.437 -2.128 -3.561 1.00 0.00 H new ATOM 0 H3 ALA B 1 3.248 -2.913 -2.636 1.00 0.00 H new ATOM 0 HA ALA B 1 3.773 -3.358 -5.538 1.00 0.00 H new ATOM 0 HB1 ALA B 1 1.741 -4.769 -5.419 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.017 -5.397 -4.349 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.647 -4.490 -3.664 1.00 0.00 H new ATOM 954 N ARG B 2 2.407 -1.344 -5.985 1.00 0.00 N ATOM 955 CA ARG B 2 1.560 -0.206 -6.327 1.00 0.00 C ATOM 956 C ARG B 2 0.532 -0.591 -7.382 1.00 0.00 C ATOM 957 O ARG B 2 0.480 0.011 -8.454 1.00 0.00 O ATOM 958 CB ARG B 2 2.409 0.945 -6.864 1.00 0.00 C ATOM 959 CG ARG B 2 3.221 1.566 -5.731 1.00 0.00 C ATOM 960 CD ARG B 2 3.977 2.776 -6.274 1.00 0.00 C ATOM 961 NE ARG B 2 4.937 2.352 -7.292 1.00 0.00 N ATOM 962 CZ ARG B 2 6.246 2.322 -7.046 1.00 0.00 C ATOM 963 NH1 ARG B 2 6.708 2.678 -5.880 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.070 1.932 -7.978 1.00 0.00 N ATOM 0 H ARG B 2 3.195 -1.492 -6.616 1.00 0.00 H new ATOM 0 HA ARG B 2 1.044 0.107 -5.420 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.077 0.582 -7.645 1.00 0.00 H new ATOM 0 HB3 ARG B 2 1.768 1.700 -7.319 1.00 0.00 H new ATOM 0 HG2 ARG B 2 2.563 1.867 -4.916 1.00 0.00 H new ATOM 0 HG3 ARG B 2 3.920 0.836 -5.323 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.275 3.492 -6.701 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.497 3.285 -5.462 1.00 0.00 H new ATOM 0 HE ARG B 2 4.597 2.073 -8.212 1.00 0.00 H new ATOM 0 HH11 ARG B 2 6.066 2.982 -5.148 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.712 2.652 -5.700 1.00 0.00 H new ATOM 0 HH21 ARG B 2 6.712 1.652 -8.891 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.073 1.907 -7.794 1.00 0.00 H new ATOM 977 N THR B 3 -0.295 -1.582 -7.076 1.00 0.00 N ATOM 978 CA THR B 3 -1.315 -2.000 -8.023 1.00 0.00 C ATOM 979 C THR B 3 -2.348 -0.892 -8.171 1.00 0.00 C ATOM 980 O THR B 3 -2.835 -0.354 -7.176 1.00 0.00 O ATOM 981 CB THR B 3 -2.007 -3.276 -7.539 1.00 0.00 C ATOM 982 OG1 THR B 3 -1.026 -4.225 -7.147 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.863 -3.854 -8.670 1.00 0.00 C ATOM 0 H THR B 3 -0.280 -2.101 -6.198 1.00 0.00 H new ATOM 0 HA THR B 3 -0.841 -2.201 -8.984 1.00 0.00 H new ATOM 0 HB THR B 3 -2.646 -3.044 -6.687 1.00 0.00 H new ATOM 0 HG1 THR B 3 -1.387 -4.793 -6.435 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.356 -4.763 -8.325 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.615 -3.123 -8.967 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.228 -4.088 -9.524 1.00 0.00 H new HETATM 991 N M3L B 4 -2.680 -0.551 -9.409 1.00 0.00 N HETATM 992 CA M3L B 4 -3.655 0.500 -9.661 1.00 0.00 C HETATM 993 CB M3L B 4 -2.963 1.673 -10.399 1.00 0.00 C HETATM 994 CG M3L B 4 -3.200 3.004 -9.660 1.00 0.00 C HETATM 995 CD M3L B 4 -3.915 4.017 -10.573 1.00 0.00 C HETATM 996 CE M3L B 4 -2.888 4.883 -11.336 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.241 4.950 -12.795 1.00 0.00 N HETATM 998 C M3L B 4 -4.814 -0.060 -10.483 1.00 0.00 C HETATM 999 O M3L B 4 -4.662 -0.384 -11.655 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -4.644 5.392 -12.961 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -3.087 3.595 -13.411 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.358 5.944 -13.483 1.00 0.00 C HETATM 0 HM33 M3L B 4 -2.497 6.927 -13.033 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -1.317 5.640 -13.377 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -2.617 5.990 -14.541 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -2.055 3.261 -13.303 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -3.750 2.890 -12.910 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -3.343 3.645 -14.469 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -5.309 4.685 -12.465 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -4.769 6.380 -12.518 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -4.888 5.437 -14.022 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.799 2.827 -8.766 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -2.247 3.416 -9.329 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -2.865 5.888 -10.914 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -1.889 4.464 -11.216 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.551 3.489 -11.283 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -4.565 4.656 -9.976 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -1.893 1.480 -10.474 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.346 1.744 -11.417 1.00 0.00 H new HETATM 0 HA M3L B 4 -4.056 0.871 -8.718 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.973 -0.192 -9.846 1.00 0.00 N ATOM 1023 CA GLN B 5 -7.149 -0.732 -10.523 1.00 0.00 C ATOM 1024 C GLN B 5 -8.232 0.328 -10.645 1.00 0.00 C ATOM 1025 O GLN B 5 -8.016 1.494 -10.316 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.695 -1.937 -9.751 1.00 0.00 C ATOM 1027 CG GLN B 5 -7.925 -1.559 -8.281 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.737 -1.997 -7.431 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -6.607 -3.178 -7.105 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -5.854 -1.113 -7.054 1.00 0.00 N ATOM 0 H GLN B 5 -6.124 0.065 -8.870 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.852 -1.048 -11.523 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -8.630 -2.273 -10.199 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -6.994 -2.769 -9.816 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -8.067 -0.482 -8.193 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -8.837 -2.031 -7.915 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -5.963 -0.136 -7.325 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -5.055 -1.399 -6.489 1.00 0.00 H new ATOM 1039 N THR B 6 -9.395 -0.084 -11.132 1.00 0.00 N ATOM 1040 CA THR B 6 -10.510 0.838 -11.309 1.00 0.00 C ATOM 1041 C THR B 6 -11.039 1.325 -9.965 1.00 0.00 C ATOM 1042 O THR B 6 -10.628 0.843 -8.909 1.00 0.00 O ATOM 1043 CB THR B 6 -11.639 0.154 -12.081 1.00 0.00 C ATOM 1044 OG1 THR B 6 -12.771 1.009 -12.111 1.00 0.00 O ATOM 1045 CG2 THR B 6 -12.010 -1.162 -11.394 1.00 0.00 C ATOM 0 H THR B 6 -9.591 -1.046 -11.410 1.00 0.00 H new ATOM 0 HA THR B 6 -10.148 1.698 -11.873 1.00 0.00 H new ATOM 0 HB THR B 6 -11.309 -0.053 -13.099 1.00 0.00 H new ATOM 0 HG1 THR B 6 -13.496 0.574 -12.607 1.00 0.00 H new ATOM 0 HG21 THR B 6 -12.815 -1.647 -11.947 1.00 0.00 H new ATOM 0 HG22 THR B 6 -11.140 -1.818 -11.370 1.00 0.00 H new ATOM 0 HG23 THR B 6 -12.340 -0.960 -10.375 1.00 0.00 H new ATOM 1053 N ALA B 7 -11.952 2.291 -10.019 1.00 0.00 N ATOM 1054 CA ALA B 7 -12.542 2.850 -8.807 1.00 0.00 C ATOM 1055 C ALA B 7 -13.978 3.298 -9.072 1.00 0.00 C ATOM 1056 O ALA B 7 -14.382 3.474 -10.221 1.00 0.00 O ATOM 1057 CB ALA B 7 -11.713 4.041 -8.325 1.00 0.00 C ATOM 0 H ALA B 7 -12.298 2.702 -10.886 1.00 0.00 H new ATOM 0 HA ALA B 7 -12.549 2.079 -8.036 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -12.160 4.453 -7.420 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -10.696 3.713 -8.111 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -11.692 4.807 -9.100 1.00 0.00 H new ATOM 1063 N ARG B 8 -14.746 3.469 -8.000 1.00 0.00 N ATOM 1064 CA ARG B 8 -16.140 3.884 -8.126 1.00 0.00 C ATOM 1065 C ARG B 8 -16.255 5.174 -8.939 1.00 0.00 C ATOM 1066 O ARG B 8 -17.148 5.309 -9.775 1.00 0.00 O ATOM 1067 CB ARG B 8 -16.737 4.093 -6.734 1.00 0.00 C ATOM 1068 CG ARG B 8 -18.258 4.241 -6.835 1.00 0.00 C ATOM 1069 CD ARG B 8 -18.848 4.396 -5.432 1.00 0.00 C ATOM 1070 NE ARG B 8 -18.463 5.683 -4.862 1.00 0.00 N ATOM 1071 CZ ARG B 8 -18.464 5.878 -3.547 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -18.818 4.911 -2.745 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -18.114 7.037 -3.058 1.00 0.00 N ATOM 0 H ARG B 8 -14.430 3.328 -7.041 1.00 0.00 H new ATOM 0 HA ARG B 8 -16.690 3.102 -8.649 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -16.487 3.249 -6.091 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -16.306 4.982 -6.274 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -18.510 5.108 -7.445 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -18.687 3.369 -7.328 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -19.934 4.320 -5.476 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -18.498 3.587 -4.791 1.00 0.00 H new ATOM 0 HE ARG B 8 -18.189 6.445 -5.482 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -19.094 4.006 -3.127 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -18.819 5.060 -1.736 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -17.840 7.793 -3.685 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -18.115 7.186 -2.049 1.00 0.00 H new ATOM 1086 N LYS B 9 -15.346 6.118 -8.695 1.00 0.00 N ATOM 1087 CA LYS B 9 -15.360 7.389 -9.423 1.00 0.00 C ATOM 1088 C LYS B 9 -13.948 7.953 -9.565 1.00 0.00 C ATOM 1089 O LYS B 9 -13.359 7.903 -10.643 1.00 0.00 O ATOM 1090 CB LYS B 9 -16.247 8.412 -8.705 1.00 0.00 C ATOM 1091 CG LYS B 9 -17.713 7.987 -8.815 1.00 0.00 C ATOM 1092 CD LYS B 9 -18.609 9.075 -8.218 1.00 0.00 C ATOM 1093 CE LYS B 9 -20.075 8.618 -8.250 1.00 0.00 C ATOM 1094 NZ LYS B 9 -20.907 9.670 -8.898 1.00 0.00 N ATOM 0 H LYS B 9 -14.598 6.030 -8.007 1.00 0.00 H new ATOM 0 HA LYS B 9 -15.765 7.196 -10.417 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -15.957 8.487 -7.657 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -16.110 9.400 -9.145 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -17.976 7.818 -9.859 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -17.869 7.045 -8.290 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -18.307 9.285 -7.192 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -18.495 10.002 -8.780 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -20.163 7.680 -8.798 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -20.431 8.430 -7.237 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -21.900 9.362 -8.921 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -20.831 10.555 -8.357 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -20.572 9.828 -9.870 1.00 0.00 H new ATOM 1107 N SER B 10 -13.412 8.498 -8.479 1.00 0.00 N ATOM 1108 CA SER B 10 -12.069 9.072 -8.513 1.00 0.00 C ATOM 1109 C SER B 10 -11.431 9.061 -7.128 1.00 0.00 C ATOM 1110 O SER B 10 -12.121 9.159 -6.114 1.00 0.00 O ATOM 1111 CB SER B 10 -12.127 10.505 -9.035 1.00 0.00 C ATOM 1112 OG SER B 10 -10.805 11.018 -9.146 1.00 0.00 O ATOM 0 H SER B 10 -13.879 8.555 -7.574 1.00 0.00 H new ATOM 0 HA SER B 10 -11.459 8.462 -9.180 1.00 0.00 H new ATOM 0 HB2 SER B 10 -12.622 10.531 -10.006 1.00 0.00 H new ATOM 0 HB3 SER B 10 -12.715 11.127 -8.360 1.00 0.00 H new ATOM 0 HG SER B 10 -10.838 11.938 -9.483 1.00 0.00 H new ATOM 1118 N THR B 11 -10.105 8.951 -7.101 1.00 0.00 N ATOM 1119 CA THR B 11 -9.365 8.938 -5.842 1.00 0.00 C ATOM 1120 C THR B 11 -8.479 10.178 -5.742 1.00 0.00 C ATOM 1121 O THR B 11 -7.595 10.254 -4.889 1.00 0.00 O ATOM 1122 CB THR B 11 -8.496 7.680 -5.757 1.00 0.00 C ATOM 1123 OG1 THR B 11 -7.422 7.786 -6.678 1.00 0.00 O ATOM 1124 CG2 THR B 11 -9.337 6.445 -6.094 1.00 0.00 C ATOM 0 H THR B 11 -9.522 8.870 -7.934 1.00 0.00 H new ATOM 0 HA THR B 11 -10.078 8.939 -5.018 1.00 0.00 H new ATOM 0 HB THR B 11 -8.103 7.582 -4.745 1.00 0.00 H new ATOM 0 HG1 THR B 11 -6.864 6.982 -6.624 1.00 0.00 H new ATOM 0 HG21 THR B 11 -8.714 5.553 -6.032 1.00 0.00 H new ATOM 0 HG22 THR B 11 -10.161 6.362 -5.386 1.00 0.00 H new ATOM 0 HG23 THR B 11 -9.735 6.540 -7.104 1.00 0.00 H new ATOM 1132 N GLY B 12 -8.721 11.143 -6.627 1.00 0.00 N ATOM 1133 CA GLY B 12 -7.935 12.374 -6.636 1.00 0.00 C ATOM 1134 C GLY B 12 -8.024 13.092 -5.295 1.00 0.00 C ATOM 1135 O GLY B 12 -7.024 13.599 -4.785 1.00 0.00 O ATOM 0 H GLY B 12 -9.448 11.097 -7.341 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -6.894 12.142 -6.860 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -8.293 13.032 -7.428 1.00 0.00 H new ATOM 1139 N GLY B 13 -9.223 13.127 -4.725 1.00 0.00 N ATOM 1140 CA GLY B 13 -9.428 13.780 -3.438 1.00 0.00 C ATOM 1141 C GLY B 13 -9.548 15.295 -3.587 1.00 0.00 C ATOM 1142 O GLY B 13 -9.481 16.028 -2.602 1.00 0.00 O ATOM 0 H GLY B 13 -10.063 12.714 -5.131 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -10.331 13.388 -2.970 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -8.597 13.544 -2.774 1.00 0.00 H new ATOM 1146 N LYS B 14 -9.727 15.766 -4.821 1.00 0.00 N ATOM 1147 CA LYS B 14 -9.856 17.200 -5.056 1.00 0.00 C ATOM 1148 C LYS B 14 -10.998 17.781 -4.229 1.00 0.00 C ATOM 1149 O LYS B 14 -10.922 18.915 -3.759 1.00 0.00 O ATOM 1150 CB LYS B 14 -10.108 17.481 -6.540 1.00 0.00 C ATOM 1151 CG LYS B 14 -8.845 17.174 -7.347 1.00 0.00 C ATOM 1152 CD LYS B 14 -9.053 17.606 -8.801 1.00 0.00 C ATOM 1153 CE LYS B 14 -7.813 17.253 -9.622 1.00 0.00 C ATOM 1154 NZ LYS B 14 -6.620 17.924 -9.030 1.00 0.00 N ATOM 0 H LYS B 14 -9.785 15.186 -5.658 1.00 0.00 H new ATOM 0 HA LYS B 14 -8.922 17.674 -4.755 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -10.937 16.872 -6.899 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -10.395 18.523 -6.679 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -7.990 17.698 -6.919 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -8.621 16.108 -7.301 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -9.930 17.110 -9.217 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -9.240 18.679 -8.849 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -7.667 16.173 -9.635 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -7.946 17.569 -10.657 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -6.000 18.265 -9.792 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -6.928 18.729 -8.448 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -6.100 17.247 -8.437 1.00 0.00 H new ATOM 1167 N ALA B 15 -12.054 16.993 -4.053 1.00 0.00 N ATOM 1168 CA ALA B 15 -13.207 17.439 -3.277 1.00 0.00 C ATOM 1169 C ALA B 15 -13.830 16.269 -2.524 1.00 0.00 C ATOM 1170 O ALA B 15 -15.017 16.049 -2.690 1.00 0.00 O ATOM 1171 CB ALA B 15 -14.251 18.065 -4.204 1.00 0.00 C ATOM 1172 OXT ALA B 15 -13.109 15.610 -1.793 1.00 0.00 O ATOM 0 H ALA B 15 -12.136 16.050 -4.433 1.00 0.00 H new ATOM 0 HA ALA B 15 -12.870 18.183 -2.556 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -15.108 18.395 -3.617 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -13.814 18.920 -4.720 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -14.576 17.327 -4.937 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.491 -1.173 -12.808 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -0.121 -0.183 -22.476 1.00 0.00 ZN