USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 469 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot 171:sc= -2.29! USER MOD Set 1.2: A 37 CYS SG : rot -67:sc= -1.11 USER MOD Set 1.3: A 55 CYS SG : rot 122:sc= -3.39! USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.63 K(o=-8.4,f=-11) USER MOD Set 2.1: A 8 CYS SG : rot -168:sc= -5.43! USER MOD Set 2.2: A 11 CYS SG : rot -108:sc= 0.305 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -4.69 K(o=-10,f=-14!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -0.456 K(o=-10,f=-12) USER MOD Single : A 21 ASN : amide:sc= -3.97! K(o=-4!,f=-0.47) USER MOD Single : A 23 MET CE :methyl -162:sc= -1.08 (180deg=-2.88!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -7.08! K(o=-7.1!,f=-1.8) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 137:sc= 0.325 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.491 K(o=-0.49,f=-1.2) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.498 USER MOD Single : A 50 LYS NZ :NH3+ 170:sc= -0.0708 (180deg=-0.232) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.894 K(o=-0.89,f=-4.5) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N VAL A 5 2.396 18.879 2.506 1.00 0.00 N ATOM 46 CA VAL A 5 1.716 17.693 3.100 1.00 0.00 C ATOM 47 C VAL A 5 1.481 16.640 2.012 1.00 0.00 C ATOM 48 O VAL A 5 0.996 16.962 0.946 1.00 0.00 O ATOM 49 CB VAL A 5 0.353 18.112 3.672 1.00 0.00 C ATOM 50 CG1 VAL A 5 -0.632 16.943 3.580 1.00 0.00 C ATOM 51 CG2 VAL A 5 0.491 18.517 5.139 1.00 0.00 C ATOM 0 HA VAL A 5 2.344 17.283 3.891 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.014 18.959 3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.596 17.247 3.987 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.754 16.651 2.537 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.247 16.097 4.150 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.484 18.811 5.529 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.873 17.674 5.715 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.183 19.355 5.221 1.00 0.00 H new ATOM 61 N PRO A 6 1.789 15.407 2.324 1.00 0.00 N ATOM 62 CA PRO A 6 1.567 14.302 1.392 1.00 0.00 C ATOM 63 C PRO A 6 0.080 14.062 1.285 1.00 0.00 C ATOM 64 O PRO A 6 -0.692 14.512 2.107 1.00 0.00 O ATOM 65 CB PRO A 6 2.260 13.093 2.028 1.00 0.00 C ATOM 66 CG PRO A 6 2.739 13.528 3.433 1.00 0.00 C ATOM 67 CD PRO A 6 2.390 15.008 3.608 1.00 0.00 C ATOM 0 HA PRO A 6 1.955 14.498 0.392 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.573 12.249 2.100 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.102 12.767 1.418 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.256 12.928 4.204 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.813 13.374 3.535 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.694 15.155 4.433 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.278 15.600 3.830 1.00 0.00 H new ATOM 75 N ILE A 7 -0.333 13.365 0.282 1.00 0.00 N ATOM 76 CA ILE A 7 -1.777 13.106 0.127 1.00 0.00 C ATOM 77 C ILE A 7 -1.990 11.638 -0.202 1.00 0.00 C ATOM 78 O ILE A 7 -1.476 11.110 -1.167 1.00 0.00 O ATOM 79 CB ILE A 7 -2.335 14.014 -0.959 1.00 0.00 C ATOM 80 CG1 ILE A 7 -2.494 15.405 -0.348 1.00 0.00 C ATOM 81 CG2 ILE A 7 -3.692 13.486 -1.408 1.00 0.00 C ATOM 82 CD1 ILE A 7 -2.895 16.426 -1.404 1.00 0.00 C ATOM 0 H ILE A 7 0.265 12.962 -0.439 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.307 13.324 1.054 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.672 14.048 -1.824 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.248 15.376 0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.557 15.709 0.119 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.095 14.134 -2.186 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.578 12.476 -1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.375 13.470 -0.559 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.001 17.407 -0.940 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.127 16.471 -2.177 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.844 16.132 -1.852 1.00 0.00 H new ATOM 94 N CYS A 8 -2.725 10.975 0.635 1.00 0.00 N ATOM 95 CA CYS A 8 -2.972 9.531 0.444 1.00 0.00 C ATOM 96 C CYS A 8 -3.605 9.285 -0.919 1.00 0.00 C ATOM 97 O CYS A 8 -4.702 9.723 -1.203 1.00 0.00 O ATOM 98 CB CYS A 8 -3.883 9.030 1.561 1.00 0.00 C ATOM 99 SG CYS A 8 -4.463 7.361 1.186 1.00 0.00 S ATOM 0 H CYS A 8 -3.172 11.381 1.457 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.028 8.987 0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.344 9.032 2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.734 9.702 1.676 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.422 7.041 2.003 1.00 0.00 H new ATOM 104 N GLY A 9 -2.907 8.583 -1.762 1.00 0.00 N ATOM 105 CA GLY A 9 -3.440 8.294 -3.118 1.00 0.00 C ATOM 106 C GLY A 9 -4.708 7.454 -2.993 1.00 0.00 C ATOM 107 O GLY A 9 -5.331 7.100 -3.974 1.00 0.00 O ATOM 0 H GLY A 9 -1.984 8.194 -1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.657 9.225 -3.642 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.694 7.762 -3.709 1.00 0.00 H new ATOM 111 N ALA A 10 -5.094 7.129 -1.790 1.00 0.00 N ATOM 112 CA ALA A 10 -6.320 6.307 -1.599 1.00 0.00 C ATOM 113 C ALA A 10 -7.538 7.223 -1.526 1.00 0.00 C ATOM 114 O ALA A 10 -8.454 7.124 -2.318 1.00 0.00 O ATOM 115 CB ALA A 10 -6.197 5.504 -0.300 1.00 0.00 C ATOM 0 H ALA A 10 -4.613 7.398 -0.932 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.436 5.620 -2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.094 4.901 -0.158 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.326 4.851 -0.357 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.083 6.188 0.541 1.00 0.00 H new ATOM 121 N CYS A 11 -7.550 8.117 -0.580 1.00 0.00 N ATOM 122 CA CYS A 11 -8.702 9.052 -0.443 1.00 0.00 C ATOM 123 C CYS A 11 -8.309 10.421 -0.997 1.00 0.00 C ATOM 124 O CYS A 11 -9.093 11.349 -0.995 1.00 0.00 O ATOM 125 CB CYS A 11 -9.067 9.186 1.037 1.00 0.00 C ATOM 126 SG CYS A 11 -7.552 9.313 2.018 1.00 0.00 S ATOM 0 H CYS A 11 -6.808 8.242 0.109 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.558 8.667 -0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.689 10.068 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.651 8.324 1.359 1.00 0.00 H new ATOM 0 HG CYS A 11 -7.370 8.209 2.680 1.00 0.00 H new ATOM 131 N ARG A 12 -7.095 10.560 -1.460 1.00 0.00 N ATOM 132 CA ARG A 12 -6.657 11.871 -2.000 1.00 0.00 C ATOM 133 C ARG A 12 -6.803 12.921 -0.901 1.00 0.00 C ATOM 134 O ARG A 12 -7.265 14.020 -1.134 1.00 0.00 O ATOM 135 CB ARG A 12 -7.525 12.255 -3.201 1.00 0.00 C ATOM 136 CG ARG A 12 -7.720 11.035 -4.110 1.00 0.00 C ATOM 137 CD ARG A 12 -6.371 10.367 -4.390 1.00 0.00 C ATOM 138 NE ARG A 12 -5.336 11.403 -4.712 1.00 0.00 N ATOM 139 CZ ARG A 12 -5.540 12.307 -5.635 1.00 0.00 C ATOM 140 NH1 ARG A 12 -6.598 12.249 -6.396 1.00 0.00 N ATOM 141 NH2 ARG A 12 -4.658 13.250 -5.824 1.00 0.00 N ATOM 0 H ARG A 12 -6.392 9.821 -1.486 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.618 11.811 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.492 12.624 -2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.054 13.064 -3.759 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.396 10.323 -3.636 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.185 11.341 -5.047 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.057 9.787 -3.522 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.468 9.669 -5.222 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.454 11.403 -4.200 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.274 11.495 -6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.750 12.958 -7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.813 13.280 -5.253 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.813 13.957 -6.543 1.00 0.00 H new ATOM 155 N ARG A 13 -6.408 12.583 0.300 1.00 0.00 N ATOM 156 CA ARG A 13 -6.516 13.548 1.431 1.00 0.00 C ATOM 157 C ARG A 13 -5.110 13.830 1.973 1.00 0.00 C ATOM 158 O ARG A 13 -4.285 12.941 2.012 1.00 0.00 O ATOM 159 CB ARG A 13 -7.375 12.936 2.542 1.00 0.00 C ATOM 160 CG ARG A 13 -8.858 13.133 2.221 1.00 0.00 C ATOM 161 CD ARG A 13 -9.704 12.716 3.426 1.00 0.00 C ATOM 162 NE ARG A 13 -9.649 11.235 3.584 1.00 0.00 N ATOM 163 CZ ARG A 13 -10.042 10.685 4.699 1.00 0.00 C ATOM 164 NH1 ARG A 13 -10.482 11.429 5.676 1.00 0.00 N ATOM 165 NH2 ARG A 13 -9.996 9.388 4.838 1.00 0.00 N ATOM 0 H ARG A 13 -6.014 11.675 0.545 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.976 14.474 1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.153 11.873 2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.136 13.402 3.498 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.051 14.176 1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.133 12.541 1.348 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.335 13.203 4.329 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.736 13.040 3.289 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.304 10.652 2.821 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.519 12.443 5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.789 10.997 6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -9.653 8.805 4.075 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.303 8.957 5.710 1.00 0.00 H new ATOM 179 N PRO A 14 -4.869 15.055 2.379 1.00 0.00 N ATOM 180 CA PRO A 14 -3.556 15.446 2.920 1.00 0.00 C ATOM 181 C PRO A 14 -3.148 14.519 4.067 1.00 0.00 C ATOM 182 O PRO A 14 -3.735 14.535 5.131 1.00 0.00 O ATOM 183 CB PRO A 14 -3.750 16.894 3.403 1.00 0.00 C ATOM 184 CG PRO A 14 -5.160 17.350 2.971 1.00 0.00 C ATOM 185 CD PRO A 14 -5.871 16.140 2.343 1.00 0.00 C ATOM 0 HA PRO A 14 -2.759 15.372 2.181 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.645 16.953 4.486 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.989 17.545 2.973 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.721 17.721 3.829 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.094 18.169 2.255 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.766 15.871 2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.187 16.353 1.322 1.00 0.00 H new ATOM 193 N ILE A 15 -2.134 13.715 3.863 1.00 0.00 N ATOM 194 CA ILE A 15 -1.688 12.799 4.954 1.00 0.00 C ATOM 195 C ILE A 15 -1.021 13.635 6.048 1.00 0.00 C ATOM 196 O ILE A 15 -0.588 14.745 5.806 1.00 0.00 O ATOM 197 CB ILE A 15 -0.705 11.762 4.397 1.00 0.00 C ATOM 198 CG1 ILE A 15 -1.411 10.912 3.338 1.00 0.00 C ATOM 199 CG2 ILE A 15 -0.221 10.850 5.528 1.00 0.00 C ATOM 200 CD1 ILE A 15 -0.382 10.351 2.350 1.00 0.00 C ATOM 0 H ILE A 15 -1.601 13.654 2.996 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.543 12.267 5.371 1.00 0.00 H new ATOM 0 HB ILE A 15 0.147 12.277 3.953 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.952 10.095 3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.147 11.515 2.807 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.477 10.114 5.129 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.279 11.449 6.290 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.074 10.337 5.972 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.891 9.747 1.599 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.140 11.174 1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.338 9.733 2.886 1.00 0.00 H new ATOM 212 N GLU A 16 -0.941 13.135 7.253 1.00 0.00 N ATOM 213 CA GLU A 16 -0.308 13.949 8.336 1.00 0.00 C ATOM 214 C GLU A 16 0.105 13.059 9.512 1.00 0.00 C ATOM 215 O GLU A 16 -0.356 13.221 10.624 1.00 0.00 O ATOM 216 CB GLU A 16 -1.297 15.011 8.824 1.00 0.00 C ATOM 217 CG GLU A 16 -2.642 14.358 9.156 1.00 0.00 C ATOM 218 CD GLU A 16 -3.444 14.147 7.870 1.00 0.00 C ATOM 219 OE1 GLU A 16 -4.017 15.110 7.389 1.00 0.00 O ATOM 220 OE2 GLU A 16 -3.472 13.026 7.389 1.00 0.00 O ATOM 0 H GLU A 16 -1.280 12.214 7.533 1.00 0.00 H new ATOM 0 HA GLU A 16 0.583 14.430 7.932 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.899 15.513 9.706 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.433 15.774 8.057 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.480 13.403 9.656 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.203 14.988 9.846 1.00 0.00 H new ATOM 227 N GLY A 17 0.982 12.132 9.269 1.00 0.00 N ATOM 228 CA GLY A 17 1.457 11.228 10.354 1.00 0.00 C ATOM 229 C GLY A 17 2.552 10.349 9.774 1.00 0.00 C ATOM 230 O GLY A 17 3.670 10.781 9.568 1.00 0.00 O ATOM 0 H GLY A 17 1.397 11.957 8.354 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.837 11.807 11.196 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.636 10.618 10.731 1.00 0.00 H new ATOM 234 N ARG A 18 2.225 9.133 9.467 1.00 0.00 N ATOM 235 CA ARG A 18 3.220 8.221 8.847 1.00 0.00 C ATOM 236 C ARG A 18 2.755 7.963 7.421 1.00 0.00 C ATOM 237 O ARG A 18 1.654 7.506 7.185 1.00 0.00 O ATOM 238 CB ARG A 18 3.293 6.914 9.627 1.00 0.00 C ATOM 239 CG ARG A 18 4.022 7.151 10.950 1.00 0.00 C ATOM 240 CD ARG A 18 4.405 5.804 11.574 1.00 0.00 C ATOM 241 NE ARG A 18 4.087 5.808 13.036 1.00 0.00 N ATOM 242 CZ ARG A 18 4.393 6.831 13.790 1.00 0.00 C ATOM 243 NH1 ARG A 18 5.059 7.839 13.297 1.00 0.00 N ATOM 244 NH2 ARG A 18 4.052 6.834 15.049 1.00 0.00 N ATOM 0 H ARG A 18 1.303 8.725 9.619 1.00 0.00 H new ATOM 0 HA ARG A 18 4.216 8.665 8.855 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.289 6.534 9.816 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.816 6.157 9.042 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.915 7.753 10.782 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.384 7.712 11.633 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.865 4.998 11.078 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.468 5.614 11.425 1.00 0.00 H new ATOM 0 HE ARG A 18 3.624 4.999 13.451 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.344 7.832 12.318 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.294 8.634 13.891 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.548 6.039 15.443 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.289 7.631 15.640 1.00 0.00 H new ATOM 258 N VAL A 19 3.565 8.305 6.466 1.00 0.00 N ATOM 259 CA VAL A 19 3.155 8.139 5.042 1.00 0.00 C ATOM 260 C VAL A 19 3.745 6.869 4.441 1.00 0.00 C ATOM 261 O VAL A 19 4.743 6.350 4.900 1.00 0.00 O ATOM 262 CB VAL A 19 3.661 9.342 4.240 1.00 0.00 C ATOM 263 CG1 VAL A 19 3.153 9.261 2.793 1.00 0.00 C ATOM 264 CG2 VAL A 19 3.152 10.638 4.880 1.00 0.00 C ATOM 0 H VAL A 19 4.497 8.694 6.606 1.00 0.00 H new ATOM 0 HA VAL A 19 2.068 8.070 5.001 1.00 0.00 H new ATOM 0 HB VAL A 19 4.751 9.334 4.241 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.518 10.121 2.231 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.517 8.344 2.330 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.063 9.261 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.513 11.493 4.308 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.062 10.638 4.884 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.518 10.706 5.904 1.00 0.00 H new ATOM 274 N VAL A 20 3.143 6.392 3.384 1.00 0.00 N ATOM 275 CA VAL A 20 3.662 5.183 2.694 1.00 0.00 C ATOM 276 C VAL A 20 3.934 5.575 1.249 1.00 0.00 C ATOM 277 O VAL A 20 3.036 5.935 0.520 1.00 0.00 O ATOM 278 CB VAL A 20 2.630 4.055 2.747 1.00 0.00 C ATOM 279 CG1 VAL A 20 2.908 3.049 1.622 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.734 3.342 4.095 1.00 0.00 C ATOM 0 H VAL A 20 2.304 6.796 2.967 1.00 0.00 H new ATOM 0 HA VAL A 20 4.570 4.824 3.178 1.00 0.00 H new ATOM 0 HB VAL A 20 1.630 4.471 2.623 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.172 2.246 1.662 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.843 3.554 0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.907 2.631 1.746 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.001 2.537 4.138 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.735 2.927 4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.540 4.053 4.898 1.00 0.00 H new ATOM 290 N ASN A 21 5.162 5.536 0.832 1.00 0.00 N ATOM 291 CA ASN A 21 5.472 5.934 -0.564 1.00 0.00 C ATOM 292 C ASN A 21 5.387 4.715 -1.477 1.00 0.00 C ATOM 293 O ASN A 21 6.246 3.856 -1.472 1.00 0.00 O ATOM 294 CB ASN A 21 6.876 6.527 -0.621 1.00 0.00 C ATOM 295 CG ASN A 21 6.893 7.873 0.106 1.00 0.00 C ATOM 296 OD1 ASN A 21 7.651 8.757 -0.242 1.00 0.00 O ATOM 297 ND2 ASN A 21 6.083 8.068 1.111 1.00 0.00 N ATOM 0 H ASN A 21 5.963 5.247 1.394 1.00 0.00 H new ATOM 0 HA ASN A 21 4.751 6.680 -0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.589 5.844 -0.160 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.185 6.658 -1.658 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.087 8.961 1.603 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.446 7.327 1.404 1.00 0.00 H new ATOM 304 N ALA A 22 4.352 4.639 -2.263 1.00 0.00 N ATOM 305 CA ALA A 22 4.190 3.485 -3.186 1.00 0.00 C ATOM 306 C ALA A 22 3.539 3.981 -4.473 1.00 0.00 C ATOM 307 O ALA A 22 2.940 5.036 -4.503 1.00 0.00 O ATOM 308 CB ALA A 22 3.294 2.433 -2.534 1.00 0.00 C ATOM 0 H ALA A 22 3.605 5.333 -2.306 1.00 0.00 H new ATOM 0 HA ALA A 22 5.161 3.041 -3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.175 1.587 -3.210 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.750 2.093 -1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.317 2.868 -2.322 1.00 0.00 H new ATOM 314 N MET A 23 3.655 3.243 -5.542 1.00 0.00 N ATOM 315 CA MET A 23 3.042 3.702 -6.816 1.00 0.00 C ATOM 316 C MET A 23 3.633 5.058 -7.153 1.00 0.00 C ATOM 317 O MET A 23 3.112 5.807 -7.954 1.00 0.00 O ATOM 318 CB MET A 23 1.531 3.843 -6.640 1.00 0.00 C ATOM 319 CG MET A 23 0.972 2.616 -5.919 1.00 0.00 C ATOM 320 SD MET A 23 1.091 1.183 -7.015 1.00 0.00 S ATOM 321 CE MET A 23 1.213 -0.089 -5.736 1.00 0.00 C ATOM 0 H MET A 23 4.144 2.349 -5.587 1.00 0.00 H new ATOM 0 HA MET A 23 3.240 2.984 -7.612 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.305 4.744 -6.070 1.00 0.00 H new ATOM 0 HB3 MET A 23 1.052 3.953 -7.613 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.528 2.434 -5.000 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.066 2.787 -5.635 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.610 -1.006 -6.172 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.878 0.254 -4.944 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.224 -0.283 -5.320 1.00 0.00 H new ATOM 331 N GLY A 24 4.711 5.375 -6.515 1.00 0.00 N ATOM 332 CA GLY A 24 5.358 6.693 -6.749 1.00 0.00 C ATOM 333 C GLY A 24 4.467 7.767 -6.134 1.00 0.00 C ATOM 334 O GLY A 24 4.523 8.927 -6.490 1.00 0.00 O ATOM 0 H GLY A 24 5.180 4.777 -5.835 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.350 6.716 -6.299 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.488 6.870 -7.817 1.00 0.00 H new ATOM 338 N LYS A 25 3.630 7.365 -5.218 1.00 0.00 N ATOM 339 CA LYS A 25 2.696 8.318 -4.556 1.00 0.00 C ATOM 340 C LYS A 25 2.884 8.262 -3.041 1.00 0.00 C ATOM 341 O LYS A 25 3.928 7.902 -2.540 1.00 0.00 O ATOM 342 CB LYS A 25 1.256 7.906 -4.892 1.00 0.00 C ATOM 343 CG LYS A 25 1.012 8.020 -6.407 1.00 0.00 C ATOM 344 CD LYS A 25 -0.245 8.860 -6.671 1.00 0.00 C ATOM 345 CE LYS A 25 -0.719 8.644 -8.111 1.00 0.00 C ATOM 346 NZ LYS A 25 -1.494 9.835 -8.562 1.00 0.00 N ATOM 0 H LYS A 25 3.553 6.400 -4.895 1.00 0.00 H new ATOM 0 HA LYS A 25 2.897 9.330 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.076 6.882 -4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.553 8.542 -4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.875 8.479 -6.890 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.894 7.027 -6.841 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.034 8.580 -5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.030 9.915 -6.503 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.137 8.484 -8.767 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.339 7.749 -8.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.816 9.689 -9.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.318 9.968 -7.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.889 10.680 -8.519 1.00 0.00 H new ATOM 360 N GLN A 26 1.861 8.613 -2.322 1.00 0.00 N ATOM 361 CA GLN A 26 1.901 8.594 -0.839 1.00 0.00 C ATOM 362 C GLN A 26 0.590 7.954 -0.380 1.00 0.00 C ATOM 363 O GLN A 26 -0.435 8.141 -1.006 1.00 0.00 O ATOM 364 CB GLN A 26 2.000 10.036 -0.338 1.00 0.00 C ATOM 365 CG GLN A 26 3.457 10.521 -0.486 1.00 0.00 C ATOM 366 CD GLN A 26 3.498 11.990 -0.930 1.00 0.00 C ATOM 367 OE1 GLN A 26 4.560 12.529 -1.173 1.00 0.00 O ATOM 368 NE2 GLN A 26 2.388 12.663 -1.049 1.00 0.00 N ATOM 0 H GLN A 26 0.971 8.922 -2.714 1.00 0.00 H new ATOM 0 HA GLN A 26 2.753 8.035 -0.452 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.330 10.679 -0.908 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.688 10.094 0.705 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.981 10.408 0.463 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.980 9.901 -1.215 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.495 12.214 -0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.412 13.639 -1.345 1.00 0.00 H new ATOM 377 N TRP A 27 0.596 7.174 0.665 1.00 0.00 N ATOM 378 CA TRP A 27 -0.676 6.514 1.078 1.00 0.00 C ATOM 379 C TRP A 27 -0.799 6.490 2.600 1.00 0.00 C ATOM 380 O TRP A 27 0.152 6.205 3.301 1.00 0.00 O ATOM 381 CB TRP A 27 -0.662 5.079 0.548 1.00 0.00 C ATOM 382 CG TRP A 27 -0.446 5.098 -0.932 1.00 0.00 C ATOM 383 CD1 TRP A 27 0.756 5.187 -1.549 1.00 0.00 C ATOM 384 CD2 TRP A 27 -1.440 5.031 -1.988 1.00 0.00 C ATOM 385 NE1 TRP A 27 0.556 5.185 -2.920 1.00 0.00 N ATOM 386 CE2 TRP A 27 -0.783 5.092 -3.237 1.00 0.00 C ATOM 387 CE3 TRP A 27 -2.836 4.928 -1.976 1.00 0.00 C ATOM 388 CZ2 TRP A 27 -1.493 5.052 -4.437 1.00 0.00 C ATOM 389 CZ3 TRP A 27 -3.555 4.886 -3.176 1.00 0.00 C ATOM 390 CH2 TRP A 27 -2.886 4.950 -4.407 1.00 0.00 C ATOM 0 H TRP A 27 1.411 6.967 1.243 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.523 7.068 0.673 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.128 4.508 1.035 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.604 4.584 0.783 1.00 0.00 H new ATOM 0 HD1 TRP A 27 1.714 5.249 -1.054 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.306 5.245 -3.609 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.362 4.881 -1.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -0.970 5.099 -5.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -4.632 4.804 -3.154 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.446 4.920 -5.330 1.00 0.00 H new ATOM 401 N HIS A 28 -1.971 6.753 3.129 1.00 0.00 N ATOM 402 CA HIS A 28 -2.118 6.693 4.611 1.00 0.00 C ATOM 403 C HIS A 28 -1.659 5.307 5.047 1.00 0.00 C ATOM 404 O HIS A 28 -2.082 4.310 4.498 1.00 0.00 O ATOM 405 CB HIS A 28 -3.583 6.872 5.027 1.00 0.00 C ATOM 406 CG HIS A 28 -3.944 8.331 5.069 1.00 0.00 C ATOM 407 ND1 HIS A 28 -4.904 8.876 4.234 1.00 0.00 N ATOM 408 CD2 HIS A 28 -3.497 9.365 5.852 1.00 0.00 C ATOM 409 CE1 HIS A 28 -5.005 10.186 4.527 1.00 0.00 C ATOM 410 NE2 HIS A 28 -4.167 10.536 5.507 1.00 0.00 N ATOM 0 H HIS A 28 -2.813 7.001 2.609 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.531 7.488 5.072 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.233 6.351 4.324 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -3.747 6.422 6.006 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.439 8.375 3.524 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.741 9.283 6.619 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.679 10.869 4.032 1.00 0.00 H new ATOM 418 N VAL A 29 -0.813 5.221 6.023 1.00 0.00 N ATOM 419 CA VAL A 29 -0.361 3.884 6.469 1.00 0.00 C ATOM 420 C VAL A 29 -1.597 3.036 6.749 1.00 0.00 C ATOM 421 O VAL A 29 -1.530 1.831 6.889 1.00 0.00 O ATOM 422 CB VAL A 29 0.462 4.041 7.742 1.00 0.00 C ATOM 423 CG1 VAL A 29 0.517 2.707 8.490 1.00 0.00 C ATOM 424 CG2 VAL A 29 1.872 4.485 7.368 1.00 0.00 C ATOM 0 H VAL A 29 -0.416 6.012 6.530 1.00 0.00 H new ATOM 0 HA VAL A 29 0.252 3.405 5.705 1.00 0.00 H new ATOM 0 HB VAL A 29 0.002 4.788 8.389 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.106 2.824 9.399 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.494 2.394 8.751 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.978 1.952 7.853 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.469 4.600 8.273 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.331 3.735 6.724 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.826 5.438 6.840 1.00 0.00 H new ATOM 434 N GLU A 30 -2.724 3.678 6.846 1.00 0.00 N ATOM 435 CA GLU A 30 -3.986 2.953 7.136 1.00 0.00 C ATOM 436 C GLU A 30 -4.734 2.629 5.832 1.00 0.00 C ATOM 437 O GLU A 30 -5.480 1.672 5.766 1.00 0.00 O ATOM 438 CB GLU A 30 -4.861 3.835 8.039 1.00 0.00 C ATOM 439 CG GLU A 30 -6.337 3.456 7.882 1.00 0.00 C ATOM 440 CD GLU A 30 -7.120 3.916 9.113 1.00 0.00 C ATOM 441 OE1 GLU A 30 -7.143 3.179 10.086 1.00 0.00 O ATOM 442 OE2 GLU A 30 -7.685 4.997 9.063 1.00 0.00 O ATOM 0 H GLU A 30 -2.825 4.687 6.735 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.759 2.013 7.639 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.557 3.717 9.079 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.719 4.885 7.782 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.748 3.918 6.984 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.435 2.377 7.759 1.00 0.00 H new ATOM 449 N HIS A 31 -4.560 3.417 4.800 1.00 0.00 N ATOM 450 CA HIS A 31 -5.292 3.137 3.522 1.00 0.00 C ATOM 451 C HIS A 31 -4.394 2.399 2.533 1.00 0.00 C ATOM 452 O HIS A 31 -4.848 1.961 1.495 1.00 0.00 O ATOM 453 CB HIS A 31 -5.773 4.450 2.892 1.00 0.00 C ATOM 454 CG HIS A 31 -6.788 5.099 3.796 1.00 0.00 C ATOM 455 ND1 HIS A 31 -6.961 6.479 3.871 1.00 0.00 N ATOM 456 CD2 HIS A 31 -7.700 4.562 4.674 1.00 0.00 C ATOM 457 CE1 HIS A 31 -7.941 6.712 4.764 1.00 0.00 C ATOM 458 NE2 HIS A 31 -8.424 5.582 5.281 1.00 0.00 N ATOM 0 H HIS A 31 -3.950 4.234 4.784 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.151 2.507 3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.929 5.121 2.735 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.213 4.257 1.914 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.834 3.507 4.863 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.294 7.697 5.030 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.166 5.486 5.974 1.00 0.00 H new ATOM 466 N PHE A 32 -3.140 2.218 2.837 1.00 0.00 N ATOM 467 CA PHE A 32 -2.281 1.466 1.887 1.00 0.00 C ATOM 468 C PHE A 32 -2.559 -0.008 2.107 1.00 0.00 C ATOM 469 O PHE A 32 -2.182 -0.579 3.111 1.00 0.00 O ATOM 470 CB PHE A 32 -0.799 1.757 2.116 1.00 0.00 C ATOM 471 CG PHE A 32 -0.029 1.268 0.911 1.00 0.00 C ATOM 472 CD1 PHE A 32 -0.291 1.816 -0.354 1.00 0.00 C ATOM 473 CD2 PHE A 32 0.929 0.257 1.046 1.00 0.00 C ATOM 474 CE1 PHE A 32 0.402 1.353 -1.475 1.00 0.00 C ATOM 475 CE2 PHE A 32 1.620 -0.207 -0.079 1.00 0.00 C ATOM 476 CZ PHE A 32 1.357 0.340 -1.338 1.00 0.00 C ATOM 0 H PHE A 32 -2.681 2.551 3.685 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.509 1.767 0.865 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -0.640 2.826 2.261 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.449 1.257 3.019 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.029 2.597 -0.461 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.135 -0.165 2.018 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.200 1.777 -2.448 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.358 -0.989 0.026 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.891 -0.019 -2.205 1.00 0.00 H new ATOM 486 N VAL A 33 -3.263 -0.617 1.201 1.00 0.00 N ATOM 487 CA VAL A 33 -3.626 -2.045 1.376 1.00 0.00 C ATOM 488 C VAL A 33 -3.388 -2.832 0.096 1.00 0.00 C ATOM 489 O VAL A 33 -3.078 -2.294 -0.948 1.00 0.00 O ATOM 490 CB VAL A 33 -5.119 -2.132 1.698 1.00 0.00 C ATOM 491 CG1 VAL A 33 -5.447 -1.331 2.968 1.00 0.00 C ATOM 492 CG2 VAL A 33 -5.912 -1.568 0.514 1.00 0.00 C ATOM 0 H VAL A 33 -3.604 -0.185 0.342 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.012 -2.460 2.176 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.389 -3.174 1.871 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.514 -1.406 3.180 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.881 -1.733 3.808 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.179 -0.285 2.818 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.979 -1.624 0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.629 -0.528 0.349 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.693 -2.150 -0.381 1.00 0.00 H new ATOM 502 N CYS A 34 -3.571 -4.114 0.186 1.00 0.00 N ATOM 503 CA CYS A 34 -3.407 -4.993 -0.996 1.00 0.00 C ATOM 504 C CYS A 34 -4.394 -4.566 -2.083 1.00 0.00 C ATOM 505 O CYS A 34 -5.478 -4.092 -1.801 1.00 0.00 O ATOM 506 CB CYS A 34 -3.698 -6.427 -0.564 1.00 0.00 C ATOM 507 SG CYS A 34 -4.140 -7.449 -1.993 1.00 0.00 S ATOM 0 H CYS A 34 -3.832 -4.598 1.045 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.394 -4.921 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.824 -6.847 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.512 -6.436 0.161 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.189 -8.698 -1.635 1.00 0.00 H new ATOM 512 N ALA A 35 -4.029 -4.729 -3.321 1.00 0.00 N ATOM 513 CA ALA A 35 -4.940 -4.332 -4.427 1.00 0.00 C ATOM 514 C ALA A 35 -5.791 -5.536 -4.838 1.00 0.00 C ATOM 515 O ALA A 35 -6.117 -5.717 -5.993 1.00 0.00 O ATOM 516 CB ALA A 35 -4.096 -3.867 -5.609 1.00 0.00 C ATOM 0 H ALA A 35 -3.135 -5.122 -3.616 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.598 -3.525 -4.104 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.750 -3.572 -6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.485 -3.016 -5.308 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.448 -4.680 -5.936 1.00 0.00 H new ATOM 522 N LYS A 36 -6.143 -6.363 -3.893 1.00 0.00 N ATOM 523 CA LYS A 36 -6.965 -7.571 -4.210 1.00 0.00 C ATOM 524 C LYS A 36 -7.965 -7.827 -3.080 1.00 0.00 C ATOM 525 O LYS A 36 -9.096 -8.208 -3.311 1.00 0.00 O ATOM 526 CB LYS A 36 -6.038 -8.789 -4.334 1.00 0.00 C ATOM 527 CG LYS A 36 -6.449 -9.652 -5.528 1.00 0.00 C ATOM 528 CD LYS A 36 -7.831 -10.253 -5.281 1.00 0.00 C ATOM 529 CE LYS A 36 -8.190 -11.198 -6.428 1.00 0.00 C ATOM 530 NZ LYS A 36 -9.444 -11.931 -6.093 1.00 0.00 N ATOM 0 H LYS A 36 -5.897 -6.256 -2.909 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.502 -7.407 -5.144 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.006 -8.458 -4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.079 -9.380 -3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.461 -9.050 -6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.719 -10.447 -5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.840 -10.793 -4.334 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.575 -9.460 -5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.322 -10.633 -7.351 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.378 -11.904 -6.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.689 -12.574 -6.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.302 -12.481 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.217 -11.250 -5.950 1.00 0.00 H new ATOM 544 N CYS A 37 -7.541 -7.649 -1.860 1.00 0.00 N ATOM 545 CA CYS A 37 -8.443 -7.912 -0.698 1.00 0.00 C ATOM 546 C CYS A 37 -8.567 -6.664 0.174 1.00 0.00 C ATOM 547 O CYS A 37 -9.472 -6.549 0.975 1.00 0.00 O ATOM 548 CB CYS A 37 -7.841 -9.043 0.127 1.00 0.00 C ATOM 549 SG CYS A 37 -6.282 -8.479 0.847 1.00 0.00 S ATOM 0 H CYS A 37 -6.604 -7.331 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.435 -8.183 -1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.532 -9.344 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.671 -9.918 -0.500 1.00 0.00 H new ATOM 0 HG CYS A 37 -5.413 -8.283 -0.100 1.00 0.00 H new ATOM 554 N GLU A 38 -7.668 -5.731 0.026 1.00 0.00 N ATOM 555 CA GLU A 38 -7.729 -4.490 0.839 1.00 0.00 C ATOM 556 C GLU A 38 -7.245 -4.758 2.263 1.00 0.00 C ATOM 557 O GLU A 38 -7.859 -4.337 3.222 1.00 0.00 O ATOM 558 CB GLU A 38 -9.159 -3.935 0.870 1.00 0.00 C ATOM 559 CG GLU A 38 -9.810 -4.082 -0.513 1.00 0.00 C ATOM 560 CD GLU A 38 -10.776 -2.918 -0.756 1.00 0.00 C ATOM 561 OE1 GLU A 38 -11.932 -3.048 -0.387 1.00 0.00 O ATOM 562 OE2 GLU A 38 -10.343 -1.918 -1.304 1.00 0.00 O ATOM 0 H GLU A 38 -6.888 -5.778 -0.630 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.075 -3.750 0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.748 -4.467 1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.144 -2.886 1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.043 -4.098 -1.287 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.345 -5.030 -0.575 1.00 0.00 H new ATOM 569 N LYS A 39 -6.126 -5.420 2.407 1.00 0.00 N ATOM 570 CA LYS A 39 -5.576 -5.673 3.770 1.00 0.00 C ATOM 571 C LYS A 39 -4.460 -4.643 4.020 1.00 0.00 C ATOM 572 O LYS A 39 -3.434 -4.694 3.371 1.00 0.00 O ATOM 573 CB LYS A 39 -4.999 -7.087 3.850 1.00 0.00 C ATOM 574 CG LYS A 39 -4.896 -7.516 5.318 1.00 0.00 C ATOM 575 CD LYS A 39 -3.662 -6.881 5.970 1.00 0.00 C ATOM 576 CE LYS A 39 -3.322 -7.632 7.259 1.00 0.00 C ATOM 577 NZ LYS A 39 -2.371 -6.820 8.070 1.00 0.00 N ATOM 0 H LYS A 39 -5.570 -5.796 1.639 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.362 -5.581 4.519 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.634 -7.782 3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.015 -7.117 3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.795 -7.216 5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.833 -8.602 5.383 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.816 -6.915 5.283 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.853 -5.830 6.188 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.230 -7.826 7.830 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.881 -8.600 7.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.657 -6.847 9.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.412 -7.210 7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.380 -5.836 7.733 1.00 0.00 H new ATOM 591 N PRO A 40 -4.696 -3.713 4.918 1.00 0.00 N ATOM 592 CA PRO A 40 -3.722 -2.645 5.207 1.00 0.00 C ATOM 593 C PRO A 40 -2.492 -3.170 5.937 1.00 0.00 C ATOM 594 O PRO A 40 -2.578 -3.952 6.863 1.00 0.00 O ATOM 595 CB PRO A 40 -4.473 -1.664 6.112 1.00 0.00 C ATOM 596 CG PRO A 40 -5.815 -2.321 6.500 1.00 0.00 C ATOM 597 CD PRO A 40 -5.936 -3.638 5.713 1.00 0.00 C ATOM 0 HA PRO A 40 -3.359 -2.193 4.284 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.886 -1.438 7.002 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.644 -0.720 5.595 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.851 -2.512 7.573 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.648 -1.658 6.266 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.029 -4.493 6.383 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.818 -3.637 5.072 1.00 0.00 H new ATOM 605 N PHE A 41 -1.348 -2.699 5.538 1.00 0.00 N ATOM 606 CA PHE A 41 -0.086 -3.113 6.218 1.00 0.00 C ATOM 607 C PHE A 41 0.281 -2.061 7.265 1.00 0.00 C ATOM 608 O PHE A 41 1.345 -1.476 7.219 1.00 0.00 O ATOM 609 CB PHE A 41 1.059 -3.228 5.212 1.00 0.00 C ATOM 610 CG PHE A 41 0.527 -3.687 3.882 1.00 0.00 C ATOM 611 CD1 PHE A 41 -0.080 -2.772 3.017 1.00 0.00 C ATOM 612 CD2 PHE A 41 0.653 -5.027 3.511 1.00 0.00 C ATOM 613 CE1 PHE A 41 -0.563 -3.203 1.774 1.00 0.00 C ATOM 614 CE2 PHE A 41 0.170 -5.458 2.274 1.00 0.00 C ATOM 615 CZ PHE A 41 -0.438 -4.547 1.404 1.00 0.00 C ATOM 0 H PHE A 41 -1.228 -2.042 4.767 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.242 -4.085 6.686 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.556 -2.264 5.102 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.806 -3.932 5.577 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.177 -1.736 3.306 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.124 -5.731 4.181 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -1.031 -2.499 1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.266 -6.495 1.989 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.811 -4.881 0.447 1.00 0.00 H new ATOM 625 N LEU A 42 -0.589 -1.809 8.200 1.00 0.00 N ATOM 626 CA LEU A 42 -0.286 -0.785 9.245 1.00 0.00 C ATOM 627 C LEU A 42 1.187 -0.892 9.642 1.00 0.00 C ATOM 628 O LEU A 42 1.934 0.063 9.571 1.00 0.00 O ATOM 629 CB LEU A 42 -1.163 -1.045 10.473 1.00 0.00 C ATOM 630 CG LEU A 42 -2.503 -0.326 10.304 1.00 0.00 C ATOM 631 CD1 LEU A 42 -3.167 -0.814 9.030 1.00 0.00 C ATOM 632 CD2 LEU A 42 -3.416 -0.629 11.494 1.00 0.00 C ATOM 0 H LEU A 42 -1.497 -2.265 8.289 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.488 0.212 8.855 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.326 -2.116 10.597 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.660 -0.693 11.374 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.331 0.749 10.251 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.123 -0.307 8.901 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -2.523 -0.597 8.178 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.332 -1.889 9.095 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.367 -0.112 11.364 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.592 -1.703 11.554 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.941 -0.288 12.414 1.00 0.00 H new ATOM 644 N GLY A 43 1.605 -2.055 10.050 1.00 0.00 N ATOM 645 CA GLY A 43 3.029 -2.253 10.445 1.00 0.00 C ATOM 646 C GLY A 43 3.546 -3.552 9.830 1.00 0.00 C ATOM 647 O GLY A 43 4.398 -4.217 10.384 1.00 0.00 O ATOM 0 H GLY A 43 1.018 -2.885 10.128 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.633 -1.411 10.107 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.116 -2.291 11.531 1.00 0.00 H new ATOM 651 N HIS A 44 3.029 -3.921 8.687 1.00 0.00 N ATOM 652 CA HIS A 44 3.479 -5.187 8.027 1.00 0.00 C ATOM 653 C HIS A 44 4.171 -4.868 6.699 1.00 0.00 C ATOM 654 O HIS A 44 4.311 -3.724 6.313 1.00 0.00 O ATOM 655 CB HIS A 44 2.263 -6.083 7.762 1.00 0.00 C ATOM 656 CG HIS A 44 1.941 -6.883 8.995 1.00 0.00 C ATOM 657 ND1 HIS A 44 1.518 -8.200 8.932 1.00 0.00 N ATOM 658 CD2 HIS A 44 1.975 -6.564 10.330 1.00 0.00 C ATOM 659 CE1 HIS A 44 1.316 -8.623 10.193 1.00 0.00 C ATOM 660 NE2 HIS A 44 1.580 -7.664 11.085 1.00 0.00 N ATOM 0 H HIS A 44 2.313 -3.401 8.180 1.00 0.00 H new ATOM 0 HA HIS A 44 4.181 -5.701 8.683 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.405 -5.473 7.479 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.468 -6.752 6.926 1.00 0.00 H new ATOM 0 HD2 HIS A 44 2.264 -5.605 10.733 1.00 0.00 H new ATOM 0 HE1 HIS A 44 0.981 -9.616 10.453 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.508 -7.725 12.101 1.00 0.00 H new ATOM 668 N ARG A 45 4.603 -5.883 5.998 1.00 0.00 N ATOM 669 CA ARG A 45 5.290 -5.670 4.688 1.00 0.00 C ATOM 670 C ARG A 45 4.272 -5.825 3.556 1.00 0.00 C ATOM 671 O ARG A 45 3.391 -6.659 3.617 1.00 0.00 O ATOM 672 CB ARG A 45 6.403 -6.716 4.534 1.00 0.00 C ATOM 673 CG ARG A 45 6.870 -6.790 3.072 1.00 0.00 C ATOM 674 CD ARG A 45 8.143 -7.647 2.972 1.00 0.00 C ATOM 675 NE ARG A 45 9.148 -6.970 2.095 1.00 0.00 N ATOM 676 CZ ARG A 45 8.796 -6.440 0.952 1.00 0.00 C ATOM 677 NH1 ARG A 45 7.574 -6.565 0.515 1.00 0.00 N ATOM 678 NH2 ARG A 45 9.680 -5.803 0.234 1.00 0.00 N ATOM 0 H ARG A 45 4.509 -6.859 6.279 1.00 0.00 H new ATOM 0 HA ARG A 45 5.722 -4.670 4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.244 -6.459 5.178 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.041 -7.692 4.857 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.083 -7.218 2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.065 -5.787 2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.563 -7.806 3.965 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.899 -8.630 2.568 1.00 0.00 H new ATOM 0 HE ARG A 45 10.122 -6.921 2.393 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.886 -7.079 1.065 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.306 -6.149 -0.377 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.641 -5.720 0.565 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.410 -5.388 -0.658 1.00 0.00 H new ATOM 692 N HIS A 46 4.389 -5.033 2.519 1.00 0.00 N ATOM 693 CA HIS A 46 3.428 -5.147 1.379 1.00 0.00 C ATOM 694 C HIS A 46 4.165 -5.619 0.133 1.00 0.00 C ATOM 695 O HIS A 46 5.374 -5.718 0.105 1.00 0.00 O ATOM 696 CB HIS A 46 2.793 -3.792 1.085 1.00 0.00 C ATOM 697 CG HIS A 46 3.848 -2.724 1.133 1.00 0.00 C ATOM 698 ND1 HIS A 46 4.194 -2.073 2.306 1.00 0.00 N ATOM 699 CD2 HIS A 46 4.646 -2.183 0.155 1.00 0.00 C ATOM 700 CE1 HIS A 46 5.162 -1.187 2.009 1.00 0.00 C ATOM 701 NE2 HIS A 46 5.475 -1.213 0.710 1.00 0.00 N ATOM 0 H HIS A 46 5.106 -4.315 2.413 1.00 0.00 H new ATOM 0 HA HIS A 46 2.652 -5.862 1.651 1.00 0.00 H new ATOM 0 HB2 HIS A 46 2.319 -3.806 0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.011 -3.579 1.814 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.632 -2.467 -0.887 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.629 -0.535 2.732 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.172 -0.644 0.229 1.00 0.00 H new ATOM 709 N TYR A 47 3.428 -5.928 -0.895 1.00 0.00 N ATOM 710 CA TYR A 47 4.046 -6.420 -2.152 1.00 0.00 C ATOM 711 C TYR A 47 3.413 -5.683 -3.338 1.00 0.00 C ATOM 712 O TYR A 47 2.222 -5.447 -3.365 1.00 0.00 O ATOM 713 CB TYR A 47 3.794 -7.924 -2.226 1.00 0.00 C ATOM 714 CG TYR A 47 4.137 -8.521 -0.876 1.00 0.00 C ATOM 715 CD1 TYR A 47 3.321 -8.260 0.236 1.00 0.00 C ATOM 716 CD2 TYR A 47 5.287 -9.302 -0.723 1.00 0.00 C ATOM 717 CE1 TYR A 47 3.655 -8.779 1.490 1.00 0.00 C ATOM 718 CE2 TYR A 47 5.621 -9.814 0.537 1.00 0.00 C ATOM 719 CZ TYR A 47 4.808 -9.552 1.640 1.00 0.00 C ATOM 720 OH TYR A 47 5.147 -10.055 2.880 1.00 0.00 O ATOM 0 H TYR A 47 2.411 -5.859 -0.916 1.00 0.00 H new ATOM 0 HA TYR A 47 5.120 -6.233 -2.179 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.753 -8.124 -2.478 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.404 -8.375 -3.009 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.433 -7.656 0.122 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.917 -9.510 -1.575 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.022 -8.582 2.342 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.511 -10.414 0.655 1.00 0.00 H new ATOM 0 HH TYR A 47 5.977 -10.571 2.808 1.00 0.00 H new ATOM 730 N GLU A 48 4.207 -5.278 -4.299 1.00 0.00 N ATOM 731 CA GLU A 48 3.659 -4.509 -5.461 1.00 0.00 C ATOM 732 C GLU A 48 3.653 -5.347 -6.736 1.00 0.00 C ATOM 733 O GLU A 48 4.519 -6.169 -6.967 1.00 0.00 O ATOM 734 CB GLU A 48 4.529 -3.269 -5.689 1.00 0.00 C ATOM 735 CG GLU A 48 4.192 -2.205 -4.644 1.00 0.00 C ATOM 736 CD GLU A 48 5.309 -1.161 -4.594 1.00 0.00 C ATOM 737 OE1 GLU A 48 6.427 -1.534 -4.279 1.00 0.00 O ATOM 738 OE2 GLU A 48 5.028 -0.008 -4.874 1.00 0.00 O ATOM 0 H GLU A 48 5.212 -5.447 -4.329 1.00 0.00 H new ATOM 0 HA GLU A 48 2.631 -4.229 -5.231 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.584 -3.536 -5.624 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.362 -2.874 -6.691 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.244 -1.726 -4.891 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.070 -2.668 -3.665 1.00 0.00 H new ATOM 745 N ARG A 49 2.679 -5.119 -7.576 1.00 0.00 N ATOM 746 CA ARG A 49 2.596 -5.868 -8.864 1.00 0.00 C ATOM 747 C ARG A 49 1.888 -5.008 -9.915 1.00 0.00 C ATOM 748 O ARG A 49 0.735 -4.661 -9.769 1.00 0.00 O ATOM 749 CB ARG A 49 1.811 -7.169 -8.661 1.00 0.00 C ATOM 750 CG ARG A 49 1.950 -8.064 -9.908 1.00 0.00 C ATOM 751 CD ARG A 49 0.729 -7.883 -10.814 1.00 0.00 C ATOM 752 NE ARG A 49 0.825 -8.771 -12.019 1.00 0.00 N ATOM 753 CZ ARG A 49 1.938 -8.894 -12.704 1.00 0.00 C ATOM 754 NH1 ARG A 49 2.988 -8.179 -12.415 1.00 0.00 N ATOM 755 NH2 ARG A 49 1.984 -9.715 -13.717 1.00 0.00 N ATOM 0 H ARG A 49 1.932 -4.441 -7.424 1.00 0.00 H new ATOM 0 HA ARG A 49 3.605 -6.104 -9.204 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.183 -7.695 -7.782 1.00 0.00 H new ATOM 0 HB3 ARG A 49 0.760 -6.945 -8.478 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.859 -7.807 -10.452 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.041 -9.108 -9.609 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.180 -8.114 -10.258 1.00 0.00 H new ATOM 0 HD3 ARG A 49 0.655 -6.842 -11.129 1.00 0.00 H new ATOM 0 HE ARG A 49 0.001 -9.295 -12.315 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.954 -7.510 -11.646 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.844 -8.288 -12.958 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.158 -10.257 -13.972 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.846 -9.815 -14.253 1.00 0.00 H new ATOM 769 N LYS A 50 2.574 -4.667 -10.974 1.00 0.00 N ATOM 770 CA LYS A 50 1.960 -3.836 -12.051 1.00 0.00 C ATOM 771 C LYS A 50 1.555 -2.482 -11.495 1.00 0.00 C ATOM 772 O LYS A 50 0.610 -1.872 -11.951 1.00 0.00 O ATOM 773 CB LYS A 50 0.722 -4.534 -12.626 1.00 0.00 C ATOM 774 CG LYS A 50 1.142 -5.803 -13.374 1.00 0.00 C ATOM 775 CD LYS A 50 1.440 -5.458 -14.834 1.00 0.00 C ATOM 776 CE LYS A 50 1.891 -6.716 -15.577 1.00 0.00 C ATOM 777 NZ LYS A 50 0.736 -7.645 -15.726 1.00 0.00 N ATOM 0 H LYS A 50 3.545 -4.932 -11.140 1.00 0.00 H new ATOM 0 HA LYS A 50 2.697 -3.702 -12.843 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.030 -4.787 -11.823 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.194 -3.861 -13.301 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.024 -6.240 -12.905 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.349 -6.549 -13.320 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.551 -5.042 -15.309 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.216 -4.695 -14.887 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.287 -6.450 -16.557 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.697 -7.205 -15.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.993 -8.418 -16.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.486 -8.040 -14.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.079 -7.127 -16.113 1.00 0.00 H new ATOM 791 N GLY A 51 2.258 -2.000 -10.515 1.00 0.00 N ATOM 792 CA GLY A 51 1.891 -0.681 -9.952 1.00 0.00 C ATOM 793 C GLY A 51 0.673 -0.852 -9.057 1.00 0.00 C ATOM 794 O GLY A 51 -0.152 0.030 -8.926 1.00 0.00 O ATOM 0 H GLY A 51 3.062 -2.457 -10.084 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.724 -0.269 -9.382 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.674 0.025 -10.754 1.00 0.00 H new ATOM 798 N LEU A 52 0.556 -1.991 -8.446 1.00 0.00 N ATOM 799 CA LEU A 52 -0.598 -2.251 -7.547 1.00 0.00 C ATOM 800 C LEU A 52 -0.113 -3.052 -6.349 1.00 0.00 C ATOM 801 O LEU A 52 0.675 -3.968 -6.475 1.00 0.00 O ATOM 802 CB LEU A 52 -1.669 -3.043 -8.295 1.00 0.00 C ATOM 803 CG LEU A 52 -2.498 -2.100 -9.162 1.00 0.00 C ATOM 804 CD1 LEU A 52 -3.495 -2.926 -9.975 1.00 0.00 C ATOM 805 CD2 LEU A 52 -3.244 -1.098 -8.265 1.00 0.00 C ATOM 0 H LEU A 52 1.217 -2.763 -8.531 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.027 -1.306 -7.214 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.202 -3.807 -8.917 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.314 -3.560 -7.585 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.849 -1.546 -9.840 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.094 -2.263 -10.599 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.954 -3.629 -10.608 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.149 -3.476 -9.298 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.836 -0.425 -8.885 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.903 -1.638 -7.585 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.523 -0.519 -7.688 1.00 0.00 H new ATOM 817 N ALA A 53 -0.562 -2.704 -5.181 1.00 0.00 N ATOM 818 CA ALA A 53 -0.105 -3.435 -3.971 1.00 0.00 C ATOM 819 C ALA A 53 -0.806 -4.782 -3.857 1.00 0.00 C ATOM 820 O ALA A 53 -1.906 -4.971 -4.334 1.00 0.00 O ATOM 821 CB ALA A 53 -0.424 -2.617 -2.724 1.00 0.00 C ATOM 0 H ALA A 53 -1.224 -1.947 -5.010 1.00 0.00 H new ATOM 0 HA ALA A 53 0.970 -3.593 -4.057 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -0.087 -3.157 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.087 -1.656 -2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -1.500 -2.453 -2.662 1.00 0.00 H new ATOM 827 N TYR A 54 -0.173 -5.717 -3.205 1.00 0.00 N ATOM 828 CA TYR A 54 -0.788 -7.051 -3.027 1.00 0.00 C ATOM 829 C TYR A 54 -0.224 -7.694 -1.771 1.00 0.00 C ATOM 830 O TYR A 54 0.955 -7.623 -1.516 1.00 0.00 O ATOM 831 CB TYR A 54 -0.453 -7.927 -4.224 1.00 0.00 C ATOM 832 CG TYR A 54 -1.331 -7.534 -5.368 1.00 0.00 C ATOM 833 CD1 TYR A 54 -2.662 -7.941 -5.389 1.00 0.00 C ATOM 834 CD2 TYR A 54 -0.816 -6.757 -6.399 1.00 0.00 C ATOM 835 CE1 TYR A 54 -3.489 -7.564 -6.455 1.00 0.00 C ATOM 836 CE2 TYR A 54 -1.632 -6.381 -7.458 1.00 0.00 C ATOM 837 CZ TYR A 54 -2.971 -6.782 -7.491 1.00 0.00 C ATOM 838 OH TYR A 54 -3.779 -6.407 -8.545 1.00 0.00 O ATOM 0 H TYR A 54 0.751 -5.608 -2.787 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.869 -6.946 -2.940 1.00 0.00 H new ATOM 0 HB2 TYR A 54 0.596 -7.810 -4.496 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -0.603 -8.978 -3.977 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -3.056 -8.546 -4.586 1.00 0.00 H new ATOM 0 HD2 TYR A 54 0.218 -6.446 -6.377 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.523 -7.876 -6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.231 -5.777 -8.259 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.262 -5.865 -9.177 1.00 0.00 H new ATOM 848 N CYS A 55 -1.038 -8.325 -0.980 1.00 0.00 N ATOM 849 CA CYS A 55 -0.483 -8.961 0.238 1.00 0.00 C ATOM 850 C CYS A 55 0.628 -9.925 -0.188 1.00 0.00 C ATOM 851 O CYS A 55 0.828 -10.177 -1.360 1.00 0.00 O ATOM 852 CB CYS A 55 -1.558 -9.768 0.969 1.00 0.00 C ATOM 853 SG CYS A 55 -2.905 -8.686 1.488 1.00 0.00 S ATOM 0 H CYS A 55 -2.043 -8.427 -1.119 1.00 0.00 H new ATOM 0 HA CYS A 55 -0.107 -8.183 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -1.942 -10.551 0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.124 -10.262 1.838 1.00 0.00 H new ATOM 0 HG CYS A 55 -4.023 -9.108 0.975 1.00 0.00 H new ATOM 858 N GLU A 56 1.334 -10.485 0.750 1.00 0.00 N ATOM 859 CA GLU A 56 2.413 -11.455 0.396 1.00 0.00 C ATOM 860 C GLU A 56 1.803 -12.631 -0.370 1.00 0.00 C ATOM 861 O GLU A 56 2.419 -13.209 -1.243 1.00 0.00 O ATOM 862 CB GLU A 56 3.053 -12.000 1.677 1.00 0.00 C ATOM 863 CG GLU A 56 4.312 -12.802 1.328 1.00 0.00 C ATOM 864 CD GLU A 56 3.912 -14.185 0.810 1.00 0.00 C ATOM 865 OE1 GLU A 56 3.207 -14.881 1.521 1.00 0.00 O ATOM 866 OE2 GLU A 56 4.317 -14.524 -0.290 1.00 0.00 O ATOM 0 H GLU A 56 1.214 -10.315 1.749 1.00 0.00 H new ATOM 0 HA GLU A 56 3.162 -10.950 -0.214 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.308 -11.178 2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.343 -12.634 2.208 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.894 -12.274 0.573 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.947 -12.902 2.208 1.00 0.00 H new ATOM 873 N THR A 57 0.603 -13.003 -0.019 1.00 0.00 N ATOM 874 CA THR A 57 -0.057 -14.163 -0.683 1.00 0.00 C ATOM 875 C THR A 57 -0.798 -13.734 -1.945 1.00 0.00 C ATOM 876 O THR A 57 -0.715 -14.387 -2.962 1.00 0.00 O ATOM 877 CB THR A 57 -1.048 -14.804 0.292 1.00 0.00 C ATOM 878 OG1 THR A 57 -0.341 -15.320 1.410 1.00 0.00 O ATOM 879 CG2 THR A 57 -1.796 -15.940 -0.410 1.00 0.00 C ATOM 0 H THR A 57 0.047 -12.549 0.706 1.00 0.00 H new ATOM 0 HA THR A 57 0.714 -14.879 -0.968 1.00 0.00 H new ATOM 0 HB THR A 57 -1.764 -14.054 0.628 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.974 -15.729 2.037 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.501 -16.396 0.285 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.338 -15.543 -1.268 1.00 0.00 H new ATOM 0 HG23 THR A 57 -1.082 -16.692 -0.747 1.00 0.00 H new ATOM 887 N HIS A 58 -1.528 -12.659 -1.902 1.00 0.00 N ATOM 888 CA HIS A 58 -2.264 -12.240 -3.113 1.00 0.00 C ATOM 889 C HIS A 58 -1.258 -11.857 -4.178 1.00 0.00 C ATOM 890 O HIS A 58 -1.387 -12.222 -5.326 1.00 0.00 O ATOM 891 CB HIS A 58 -3.179 -11.066 -2.777 1.00 0.00 C ATOM 892 CG HIS A 58 -4.310 -11.565 -1.910 1.00 0.00 C ATOM 893 ND1 HIS A 58 -4.840 -10.833 -0.847 1.00 0.00 N ATOM 894 CD2 HIS A 58 -5.008 -12.749 -1.923 1.00 0.00 C ATOM 895 CE1 HIS A 58 -5.799 -11.588 -0.277 1.00 0.00 C ATOM 896 NE2 HIS A 58 -5.941 -12.761 -0.893 1.00 0.00 N ATOM 0 H HIS A 58 -1.644 -12.059 -1.086 1.00 0.00 H new ATOM 0 HA HIS A 58 -2.885 -13.055 -3.484 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.620 -10.288 -2.257 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -3.572 -10.620 -3.691 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -4.854 -13.551 -2.629 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -6.383 -11.279 0.577 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -6.595 -13.508 -0.659 1.00 0.00 H new ATOM 904 N TYR A 59 -0.231 -11.162 -3.808 1.00 0.00 N ATOM 905 CA TYR A 59 0.790 -10.805 -4.800 1.00 0.00 C ATOM 906 C TYR A 59 1.243 -12.085 -5.453 1.00 0.00 C ATOM 907 O TYR A 59 1.181 -12.261 -6.654 1.00 0.00 O ATOM 908 CB TYR A 59 1.977 -10.194 -4.073 1.00 0.00 C ATOM 909 CG TYR A 59 3.140 -10.048 -5.020 1.00 0.00 C ATOM 910 CD1 TYR A 59 2.917 -9.707 -6.356 1.00 0.00 C ATOM 911 CD2 TYR A 59 4.446 -10.252 -4.559 1.00 0.00 C ATOM 912 CE1 TYR A 59 3.990 -9.568 -7.226 1.00 0.00 C ATOM 913 CE2 TYR A 59 5.526 -10.112 -5.435 1.00 0.00 C ATOM 914 CZ TYR A 59 5.299 -9.769 -6.771 1.00 0.00 C ATOM 915 OH TYR A 59 6.362 -9.629 -7.640 1.00 0.00 O ATOM 0 H TYR A 59 -0.059 -10.828 -2.860 1.00 0.00 H new ATOM 0 HA TYR A 59 0.397 -10.101 -5.534 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.703 -9.220 -3.667 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.261 -10.823 -3.229 1.00 0.00 H new ATOM 0 HD1 TYR A 59 1.909 -9.551 -6.712 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.619 -10.518 -3.527 1.00 0.00 H new ATOM 0 HE1 TYR A 59 3.814 -9.304 -8.258 1.00 0.00 H new ATOM 0 HE2 TYR A 59 6.534 -10.269 -5.080 1.00 0.00 H new ATOM 0 HH TYR A 59 7.200 -9.802 -7.162 1.00 0.00 H new ATOM 925 N ASN A 60 1.704 -12.978 -4.643 1.00 0.00 N ATOM 926 CA ASN A 60 2.178 -14.265 -5.169 1.00 0.00 C ATOM 927 C ASN A 60 1.007 -15.018 -5.787 1.00 0.00 C ATOM 928 O ASN A 60 1.114 -15.561 -6.868 1.00 0.00 O ATOM 929 CB ASN A 60 2.791 -15.094 -4.043 1.00 0.00 C ATOM 930 CG ASN A 60 4.169 -14.535 -3.686 1.00 0.00 C ATOM 931 OD1 ASN A 60 5.168 -14.947 -4.242 1.00 0.00 O ATOM 932 ND2 ASN A 60 4.267 -13.607 -2.774 1.00 0.00 N ATOM 0 H ASN A 60 1.772 -12.869 -3.631 1.00 0.00 H new ATOM 0 HA ASN A 60 2.938 -14.087 -5.929 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.141 -15.074 -3.168 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.879 -16.136 -4.351 1.00 0.00 H new ATOM 0 HD21 ASN A 60 5.182 -13.228 -2.528 1.00 0.00 H new ATOM 0 HD22 ASN A 60 3.429 -13.261 -2.307 1.00 0.00 H new ATOM 939 N GLN A 61 -0.124 -15.039 -5.133 1.00 0.00 N ATOM 940 CA GLN A 61 -1.285 -15.746 -5.743 1.00 0.00 C ATOM 941 C GLN A 61 -1.471 -15.151 -7.128 1.00 0.00 C ATOM 942 O GLN A 61 -1.825 -15.821 -8.078 1.00 0.00 O ATOM 943 CB GLN A 61 -2.554 -15.532 -4.912 1.00 0.00 C ATOM 944 CG GLN A 61 -3.603 -16.574 -5.307 1.00 0.00 C ATOM 945 CD GLN A 61 -4.900 -16.307 -4.543 1.00 0.00 C ATOM 946 OE1 GLN A 61 -5.624 -15.382 -4.853 1.00 0.00 O ATOM 947 NE2 GLN A 61 -5.228 -17.085 -3.547 1.00 0.00 N ATOM 0 H GLN A 61 -0.292 -14.608 -4.224 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.102 -16.820 -5.786 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -2.325 -15.616 -3.850 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -2.944 -14.527 -5.076 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.786 -16.533 -6.381 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -3.237 -17.576 -5.084 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -4.621 -17.862 -3.286 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -6.091 -16.916 -3.030 1.00 0.00 H new ATOM 956 N LEU A 62 -1.198 -13.884 -7.237 1.00 0.00 N ATOM 957 CA LEU A 62 -1.309 -13.197 -8.547 1.00 0.00 C ATOM 958 C LEU A 62 -0.067 -13.517 -9.378 1.00 0.00 C ATOM 959 O LEU A 62 -0.139 -13.700 -10.576 1.00 0.00 O ATOM 960 CB LEU A 62 -1.400 -11.678 -8.325 1.00 0.00 C ATOM 961 CG LEU A 62 -2.866 -11.246 -8.231 1.00 0.00 C ATOM 962 CD1 LEU A 62 -3.447 -11.652 -6.882 1.00 0.00 C ATOM 963 CD2 LEU A 62 -2.966 -9.730 -8.381 1.00 0.00 C ATOM 0 H LEU A 62 -0.899 -13.289 -6.464 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.203 -13.537 -9.069 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.873 -11.404 -7.411 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.910 -11.153 -9.145 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.427 -11.734 -9.028 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.490 -11.340 -6.826 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.386 -12.735 -6.770 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.881 -11.172 -6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -4.011 -9.426 -8.314 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.396 -9.247 -7.587 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.563 -9.433 -9.349 1.00 0.00 H new ATOM 975 N PHE A 63 1.074 -13.577 -8.749 1.00 0.00 N ATOM 976 CA PHE A 63 2.324 -13.871 -9.507 1.00 0.00 C ATOM 977 C PHE A 63 3.421 -14.368 -8.563 1.00 0.00 C ATOM 978 O PHE A 63 3.681 -15.550 -8.461 1.00 0.00 O ATOM 979 CB PHE A 63 2.787 -12.590 -10.206 1.00 0.00 C ATOM 980 CG PHE A 63 2.013 -12.425 -11.491 1.00 0.00 C ATOM 981 CD1 PHE A 63 2.398 -13.127 -12.638 1.00 0.00 C ATOM 982 CD2 PHE A 63 0.896 -11.584 -11.524 1.00 0.00 C ATOM 983 CE1 PHE A 63 1.668 -12.986 -13.823 1.00 0.00 C ATOM 984 CE2 PHE A 63 0.163 -11.444 -12.710 1.00 0.00 C ATOM 985 CZ PHE A 63 0.549 -12.144 -13.859 1.00 0.00 C ATOM 0 H PHE A 63 1.196 -13.436 -7.746 1.00 0.00 H new ATOM 0 HA PHE A 63 2.125 -14.651 -10.242 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.628 -11.729 -9.557 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.856 -12.640 -10.414 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.259 -13.778 -12.609 1.00 0.00 H new ATOM 0 HD2 PHE A 63 0.599 -11.044 -10.637 1.00 0.00 H new ATOM 0 HE1 PHE A 63 1.967 -13.526 -14.709 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -0.700 -10.796 -12.738 1.00 0.00 H new ATOM 0 HZ PHE A 63 -0.016 -12.035 -14.773 1.00 0.00 H new ATOM 995 N GLY A 64 4.072 -13.470 -7.884 1.00 0.00 N ATOM 996 CA GLY A 64 5.166 -13.876 -6.953 1.00 0.00 C ATOM 997 C GLY A 64 6.499 -13.865 -7.699 1.00 0.00 C ATOM 998 O GLY A 64 7.555 -13.993 -7.112 1.00 0.00 O ATOM 0 H GLY A 64 3.895 -12.467 -7.931 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.207 -13.194 -6.103 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.968 -14.871 -6.554 1.00 0.00 H new