USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 333 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 6 CYS SG : rot 163:sc= -0.474 USER MOD Set 1.2: A 9 CYS SG : rot -106:sc= -0.786! USER MOD Set 1.3: A 39 CYS SG : rot 150:sc= -1.37! USER MOD Set 1.4: A 42 CYS SG : rot 100:sc= -0.168 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 72:sc= 0.256 USER MOD Single : A 11 TYR OH : rot -161:sc= 0.195 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.39 X(o=-1.4,f=-0.89) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 110:sc= 0.69 USER MOD Single : A 29 SER OG : rot 180:sc= 0.163 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.387 -7.221 2.579 1.00 0.00 N ATOM 40 CA LYS A 3 -0.209 -7.234 1.729 1.00 0.00 C ATOM 41 C LYS A 3 -0.630 -6.997 0.277 1.00 0.00 C ATOM 42 O LYS A 3 -0.931 -7.943 -0.449 1.00 0.00 O ATOM 43 CB LYS A 3 0.587 -8.525 1.935 1.00 0.00 C ATOM 44 CG LYS A 3 1.154 -8.598 3.354 1.00 0.00 C ATOM 45 CD LYS A 3 2.597 -8.091 3.395 1.00 0.00 C ATOM 46 CE LYS A 3 3.576 -9.189 2.976 1.00 0.00 C ATOM 47 NZ LYS A 3 4.944 -8.640 2.842 1.00 0.00 N ATOM 0 HA LYS A 3 0.466 -6.423 2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.056 -9.386 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.401 -8.574 1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.537 -8.003 4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.116 -9.627 3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.703 -7.232 2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.838 -7.749 4.402 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.570 -9.991 3.714 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.259 -9.626 2.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.596 -9.398 2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.948 -7.891 2.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.250 -8.245 3.754 1.00 0.00 H new ATOM 60 N TYR A 4 -0.637 -5.727 -0.103 1.00 0.00 N ATOM 61 CA TYR A 4 -1.016 -5.354 -1.455 1.00 0.00 C ATOM 62 C TYR A 4 0.194 -4.850 -2.245 1.00 0.00 C ATOM 63 O TYR A 4 1.321 -4.893 -1.754 1.00 0.00 O ATOM 64 CB TYR A 4 -2.026 -4.213 -1.310 1.00 0.00 C ATOM 65 CG TYR A 4 -2.687 -4.140 0.067 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.042 -3.506 1.110 1.00 0.00 C ATOM 67 CD2 TYR A 4 -3.929 -4.707 0.268 1.00 0.00 C ATOM 68 CE1 TYR A 4 -2.664 -3.436 2.406 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.552 -4.637 1.564 1.00 0.00 C ATOM 70 CZ TYR A 4 -3.889 -4.005 2.570 1.00 0.00 C ATOM 71 OH TYR A 4 -4.477 -3.940 3.794 1.00 0.00 O ATOM 0 H TYR A 4 -0.386 -4.945 0.501 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.426 -6.211 -1.989 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.522 -3.268 -1.511 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.801 -4.328 -2.068 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.070 -3.062 0.953 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.434 -5.204 -0.547 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.169 -2.943 3.230 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.524 -5.076 1.734 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.348 -4.387 3.762 1.00 0.00 H new ATOM 81 N VAL A 5 -0.081 -4.383 -3.454 1.00 0.00 N ATOM 82 CA VAL A 5 0.971 -3.871 -4.316 1.00 0.00 C ATOM 83 C VAL A 5 0.421 -2.717 -5.155 1.00 0.00 C ATOM 84 O VAL A 5 -0.793 -2.545 -5.261 1.00 0.00 O ATOM 85 CB VAL A 5 1.549 -5.005 -5.165 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.648 -5.306 -6.364 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.974 -4.679 -5.618 1.00 0.00 C ATOM 0 H VAL A 5 -1.017 -4.348 -3.857 1.00 0.00 H new ATOM 0 HA VAL A 5 1.794 -3.476 -3.721 1.00 0.00 H new ATOM 0 HB VAL A 5 1.591 -5.900 -4.545 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.082 -6.116 -6.951 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.340 -5.602 -6.011 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.559 -4.415 -6.985 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.362 -5.501 -6.220 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.967 -3.766 -6.213 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.610 -4.538 -4.744 1.00 0.00 H new ATOM 97 N CYS A 6 1.339 -1.955 -5.730 1.00 0.00 N ATOM 98 CA CYS A 6 0.961 -0.821 -6.556 1.00 0.00 C ATOM 99 C CYS A 6 0.788 -1.312 -7.995 1.00 0.00 C ATOM 100 O CYS A 6 1.536 -2.173 -8.455 1.00 0.00 O ATOM 101 CB CYS A 6 1.982 0.315 -6.460 1.00 0.00 C ATOM 102 SG CYS A 6 1.815 1.608 -7.744 1.00 0.00 S ATOM 0 H CYS A 6 2.345 -2.101 -5.640 1.00 0.00 H new ATOM 0 HA CYS A 6 0.019 -0.406 -6.198 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.893 0.783 -5.480 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.984 -0.110 -6.520 1.00 0.00 H new ATOM 0 HG CYS A 6 2.470 2.670 -7.378 1.00 0.00 H new ATOM 107 N THR A 7 -0.204 -0.743 -8.665 1.00 0.00 N ATOM 108 CA THR A 7 -0.485 -1.113 -10.042 1.00 0.00 C ATOM 109 C THR A 7 0.084 -0.066 -11.001 1.00 0.00 C ATOM 110 O THR A 7 -0.550 0.278 -11.998 1.00 0.00 O ATOM 111 CB THR A 7 -1.997 -1.306 -10.180 1.00 0.00 C ATOM 112 OG1 THR A 7 -2.518 0.020 -10.173 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.619 -1.958 -8.944 1.00 0.00 C ATOM 0 H THR A 7 -0.823 -0.029 -8.280 1.00 0.00 H new ATOM 0 HA THR A 7 0.003 -2.051 -10.308 1.00 0.00 H new ATOM 0 HB THR A 7 -2.206 -1.918 -11.057 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.294 0.464 -11.017 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.693 -2.072 -9.094 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.169 -2.938 -8.784 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.439 -1.330 -8.072 1.00 0.00 H new ATOM 121 N VAL A 8 1.274 0.412 -10.667 1.00 0.00 N ATOM 122 CA VAL A 8 1.935 1.413 -11.487 1.00 0.00 C ATOM 123 C VAL A 8 3.441 1.141 -11.500 1.00 0.00 C ATOM 124 O VAL A 8 4.070 1.164 -12.557 1.00 0.00 O ATOM 125 CB VAL A 8 1.586 2.815 -10.985 1.00 0.00 C ATOM 126 CG1 VAL A 8 2.024 3.883 -11.989 1.00 0.00 C ATOM 127 CG2 VAL A 8 0.091 2.931 -10.679 1.00 0.00 C ATOM 0 H VAL A 8 1.797 0.125 -9.840 1.00 0.00 H new ATOM 0 HA VAL A 8 1.584 1.355 -12.517 1.00 0.00 H new ATOM 0 HB VAL A 8 2.133 2.984 -10.057 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.764 4.870 -11.607 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.102 3.824 -12.136 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.518 3.717 -12.940 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.131 3.937 -10.324 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.482 2.731 -11.584 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.180 2.207 -9.911 1.00 0.00 H new ATOM 137 N CYS A 9 3.975 0.889 -10.314 1.00 0.00 N ATOM 138 CA CYS A 9 5.395 0.613 -10.176 1.00 0.00 C ATOM 139 C CYS A 9 5.556 -0.778 -9.559 1.00 0.00 C ATOM 140 O CYS A 9 6.296 -1.610 -10.080 1.00 0.00 O ATOM 141 CB CYS A 9 6.103 1.689 -9.351 1.00 0.00 C ATOM 142 SG CYS A 9 5.820 1.583 -7.546 1.00 0.00 S ATOM 0 H CYS A 9 3.450 0.870 -9.440 1.00 0.00 H new ATOM 0 HA CYS A 9 5.869 0.631 -11.158 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.174 1.626 -9.541 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.775 2.668 -9.699 1.00 0.00 H new ATOM 0 HG CYS A 9 5.007 2.528 -7.178 1.00 0.00 H new ATOM 147 N GLY A 10 4.850 -0.987 -8.457 1.00 0.00 N ATOM 148 CA GLY A 10 4.905 -2.262 -7.763 1.00 0.00 C ATOM 149 C GLY A 10 5.669 -2.135 -6.444 1.00 0.00 C ATOM 150 O GLY A 10 6.844 -2.491 -6.365 1.00 0.00 O ATOM 0 H GLY A 10 4.237 -0.294 -8.028 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.893 -2.618 -7.569 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.388 -3.005 -8.397 1.00 0.00 H new ATOM 154 N TYR A 11 4.970 -1.627 -5.439 1.00 0.00 N ATOM 155 CA TYR A 11 5.568 -1.449 -4.127 1.00 0.00 C ATOM 156 C TYR A 11 4.736 -2.145 -3.047 1.00 0.00 C ATOM 157 O TYR A 11 3.795 -1.561 -2.512 1.00 0.00 O ATOM 158 CB TYR A 11 5.566 0.058 -3.863 1.00 0.00 C ATOM 159 CG TYR A 11 5.906 0.438 -2.421 1.00 0.00 C ATOM 160 CD1 TYR A 11 7.078 -0.011 -1.847 1.00 0.00 C ATOM 161 CD2 TYR A 11 5.041 1.230 -1.693 1.00 0.00 C ATOM 162 CE1 TYR A 11 7.398 0.347 -0.489 1.00 0.00 C ATOM 163 CE2 TYR A 11 5.361 1.587 -0.336 1.00 0.00 C ATOM 164 CZ TYR A 11 6.524 1.128 0.199 1.00 0.00 C ATOM 165 OH TYR A 11 6.826 1.466 1.482 1.00 0.00 O ATOM 0 H TYR A 11 3.996 -1.333 -5.507 1.00 0.00 H new ATOM 0 HA TYR A 11 6.570 -1.876 -4.101 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.283 0.534 -4.532 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.583 0.459 -4.111 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.755 -0.631 -2.416 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.124 1.582 -2.142 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.312 0.003 -0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.693 2.206 0.244 1.00 0.00 H new ATOM 0 HH TYR A 11 6.012 1.756 1.944 1.00 0.00 H new ATOM 175 N GLU A 12 5.114 -3.381 -2.758 1.00 0.00 N ATOM 176 CA GLU A 12 4.415 -4.162 -1.752 1.00 0.00 C ATOM 177 C GLU A 12 4.413 -3.422 -0.413 1.00 0.00 C ATOM 178 O GLU A 12 5.472 -3.114 0.132 1.00 0.00 O ATOM 179 CB GLU A 12 5.036 -5.553 -1.609 1.00 0.00 C ATOM 180 CG GLU A 12 6.483 -5.461 -1.120 1.00 0.00 C ATOM 181 CD GLU A 12 7.232 -6.770 -1.374 1.00 0.00 C ATOM 182 OE1 GLU A 12 7.148 -7.701 -0.560 1.00 0.00 O ATOM 183 OE2 GLU A 12 7.921 -6.801 -2.465 1.00 0.00 O ATOM 0 H GLU A 12 5.896 -3.861 -3.203 1.00 0.00 H new ATOM 0 HA GLU A 12 3.382 -4.293 -2.074 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.449 -6.147 -0.908 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.005 -6.069 -2.569 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.991 -4.642 -1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.497 -5.231 -0.055 1.00 0.00 H new ATOM 191 N TYR A 13 3.212 -3.159 0.079 1.00 0.00 N ATOM 192 CA TYR A 13 3.058 -2.461 1.344 1.00 0.00 C ATOM 193 C TYR A 13 2.875 -3.450 2.498 1.00 0.00 C ATOM 194 O TYR A 13 2.252 -4.497 2.329 1.00 0.00 O ATOM 195 CB TYR A 13 1.790 -1.615 1.208 1.00 0.00 C ATOM 196 CG TYR A 13 1.269 -1.057 2.534 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.869 0.048 3.101 1.00 0.00 C ATOM 198 CD2 TYR A 13 0.197 -1.659 3.163 1.00 0.00 C ATOM 199 CE1 TYR A 13 1.379 0.573 4.349 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.293 -1.134 4.410 1.00 0.00 C ATOM 201 CZ TYR A 13 0.322 -0.044 4.942 1.00 0.00 C ATOM 202 OH TYR A 13 -0.142 0.452 6.121 1.00 0.00 O ATOM 0 H TYR A 13 2.336 -3.417 -0.375 1.00 0.00 H new ATOM 0 HA TYR A 13 3.941 -1.859 1.560 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.990 -0.785 0.530 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.009 -2.221 0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.707 0.520 2.609 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.274 -2.524 2.719 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.840 1.437 4.804 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.130 -1.595 4.912 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.900 -0.088 6.427 1.00 0.00 H new ATOM 212 N ASP A 14 3.430 -3.082 3.643 1.00 0.00 N ATOM 213 CA ASP A 14 3.337 -3.924 4.824 1.00 0.00 C ATOM 214 C ASP A 14 2.450 -3.238 5.865 1.00 0.00 C ATOM 215 O ASP A 14 2.852 -2.246 6.471 1.00 0.00 O ATOM 216 CB ASP A 14 4.714 -4.149 5.451 1.00 0.00 C ATOM 217 CG ASP A 14 5.068 -5.612 5.725 1.00 0.00 C ATOM 218 OD1 ASP A 14 4.432 -6.278 6.555 1.00 0.00 O ATOM 219 OD2 ASP A 14 6.057 -6.072 5.037 1.00 0.00 O ATOM 0 H ASP A 14 3.946 -2.212 3.778 1.00 0.00 H new ATOM 0 HA ASP A 14 2.918 -4.884 4.521 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.471 -3.725 4.791 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.764 -3.597 6.389 1.00 0.00 H new ATOM 225 N PRO A 15 1.229 -3.808 6.046 1.00 0.00 N ATOM 226 CA PRO A 15 0.282 -3.262 7.004 1.00 0.00 C ATOM 227 C PRO A 15 0.693 -3.605 8.437 1.00 0.00 C ATOM 228 O PRO A 15 0.448 -2.829 9.359 1.00 0.00 O ATOM 229 CB PRO A 15 -1.061 -3.857 6.612 1.00 0.00 C ATOM 230 CG PRO A 15 -0.744 -5.068 5.749 1.00 0.00 C ATOM 231 CD PRO A 15 0.719 -4.984 5.347 1.00 0.00 C ATOM 0 HA PRO A 15 0.242 -2.173 6.982 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.633 -4.145 7.494 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.664 -3.133 6.063 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.936 -5.989 6.299 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.382 -5.085 4.866 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.262 -5.884 5.638 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.828 -4.881 4.267 1.00 0.00 H new ATOM 239 N ALA A 16 1.311 -4.768 8.580 1.00 0.00 N ATOM 240 CA ALA A 16 1.758 -5.223 9.885 1.00 0.00 C ATOM 241 C ALA A 16 2.969 -4.396 10.322 1.00 0.00 C ATOM 242 O ALA A 16 3.429 -4.514 11.456 1.00 0.00 O ATOM 243 CB ALA A 16 2.065 -6.721 9.826 1.00 0.00 C ATOM 0 H ALA A 16 1.513 -5.409 7.813 1.00 0.00 H new ATOM 0 HA ALA A 16 0.975 -5.080 10.630 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.400 -7.063 10.805 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.165 -7.266 9.540 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.848 -6.903 9.090 1.00 0.00 H new ATOM 249 N GLU A 17 3.451 -3.579 9.397 1.00 0.00 N ATOM 250 CA GLU A 17 4.599 -2.732 9.672 1.00 0.00 C ATOM 251 C GLU A 17 4.178 -1.262 9.713 1.00 0.00 C ATOM 252 O GLU A 17 4.416 -0.572 10.703 1.00 0.00 O ATOM 253 CB GLU A 17 5.706 -2.957 8.640 1.00 0.00 C ATOM 254 CG GLU A 17 7.088 -2.773 9.268 1.00 0.00 C ATOM 255 CD GLU A 17 7.264 -3.686 10.484 1.00 0.00 C ATOM 256 OE1 GLU A 17 7.265 -4.917 10.339 1.00 0.00 O ATOM 257 OE2 GLU A 17 7.404 -3.073 11.610 1.00 0.00 O ATOM 0 H GLU A 17 3.067 -3.486 8.456 1.00 0.00 H new ATOM 0 HA GLU A 17 4.998 -3.002 10.650 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.622 -3.961 8.225 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.583 -2.259 7.812 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.859 -2.992 8.529 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.220 -1.733 9.567 1.00 0.00 H new ATOM 265 N GLY A 18 3.559 -0.827 8.625 1.00 0.00 N ATOM 266 CA GLY A 18 3.102 0.549 8.524 1.00 0.00 C ATOM 267 C GLY A 18 3.813 1.280 7.383 1.00 0.00 C ATOM 268 O GLY A 18 3.945 0.743 6.285 1.00 0.00 O ATOM 0 H GLY A 18 3.363 -1.403 7.806 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.025 0.567 8.357 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.288 1.068 9.465 1.00 0.00 H new ATOM 272 N ASP A 19 4.250 2.494 7.683 1.00 0.00 N ATOM 273 CA ASP A 19 4.943 3.305 6.696 1.00 0.00 C ATOM 274 C ASP A 19 5.363 4.630 7.335 1.00 0.00 C ATOM 275 O ASP A 19 4.520 5.390 7.808 1.00 0.00 O ATOM 276 CB ASP A 19 4.035 3.620 5.506 1.00 0.00 C ATOM 277 CG ASP A 19 4.725 3.593 4.141 1.00 0.00 C ATOM 278 OD1 ASP A 19 5.185 4.629 3.637 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.782 2.432 3.582 1.00 0.00 O ATOM 0 H ASP A 19 4.138 2.936 8.595 1.00 0.00 H new ATOM 0 HA ASP A 19 5.811 2.745 6.348 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.214 2.903 5.495 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.596 4.606 5.655 1.00 0.00 H new ATOM 285 N PRO A 20 6.702 4.873 7.329 1.00 0.00 N ATOM 286 CA PRO A 20 7.244 6.093 7.902 1.00 0.00 C ATOM 287 C PRO A 20 6.987 7.290 6.985 1.00 0.00 C ATOM 288 O PRO A 20 6.723 8.394 7.458 1.00 0.00 O ATOM 289 CB PRO A 20 8.722 5.808 8.107 1.00 0.00 C ATOM 290 CG PRO A 20 9.045 4.618 7.219 1.00 0.00 C ATOM 291 CD PRO A 20 7.730 3.995 6.778 1.00 0.00 C ATOM 0 HA PRO A 20 6.770 6.362 8.846 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.328 6.673 7.836 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.935 5.584 9.152 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.627 4.934 6.353 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.649 3.890 7.761 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.663 3.939 5.692 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.627 2.978 7.156 1.00 0.00 H new ATOM 299 N ASP A 21 7.074 7.031 5.688 1.00 0.00 N ATOM 300 CA ASP A 21 6.855 8.074 4.700 1.00 0.00 C ATOM 301 C ASP A 21 5.643 8.913 5.111 1.00 0.00 C ATOM 302 O ASP A 21 5.717 10.140 5.147 1.00 0.00 O ATOM 303 CB ASP A 21 6.570 7.476 3.322 1.00 0.00 C ATOM 304 CG ASP A 21 7.167 8.249 2.145 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.457 8.970 1.427 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.436 8.088 1.974 1.00 0.00 O ATOM 0 H ASP A 21 7.293 6.114 5.299 1.00 0.00 H new ATOM 0 HA ASP A 21 7.757 8.685 4.649 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.953 6.456 3.299 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.490 7.414 3.186 1.00 0.00 H new ATOM 312 N ASN A 22 4.556 8.217 5.410 1.00 0.00 N ATOM 313 CA ASN A 22 3.330 8.883 5.817 1.00 0.00 C ATOM 314 C ASN A 22 3.057 8.583 7.293 1.00 0.00 C ATOM 315 O ASN A 22 1.907 8.413 7.693 1.00 0.00 O ATOM 316 CB ASN A 22 2.135 8.381 5.004 1.00 0.00 C ATOM 317 CG ASN A 22 2.075 9.066 3.638 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.255 9.933 3.385 1.00 0.00 O ATOM 319 ND2 ASN A 22 2.986 8.629 2.773 1.00 0.00 N ATOM 0 H ASN A 22 4.499 7.199 5.379 1.00 0.00 H new ATOM 0 HA ASN A 22 3.456 9.953 5.651 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.209 7.302 4.871 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.212 8.572 5.551 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.027 9.023 1.833 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.644 7.900 3.050 1.00 0.00 H new ATOM 326 N GLY A 23 4.135 8.528 8.061 1.00 0.00 N ATOM 327 CA GLY A 23 4.027 8.252 9.483 1.00 0.00 C ATOM 328 C GLY A 23 2.884 7.275 9.767 1.00 0.00 C ATOM 329 O GLY A 23 1.741 7.690 9.953 1.00 0.00 O ATOM 0 H GLY A 23 5.088 8.670 7.725 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.966 7.835 9.848 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.858 9.182 10.026 1.00 0.00 H new ATOM 333 N VAL A 24 3.232 5.997 9.790 1.00 0.00 N ATOM 334 CA VAL A 24 2.248 4.958 10.048 1.00 0.00 C ATOM 335 C VAL A 24 2.824 3.954 11.048 1.00 0.00 C ATOM 336 O VAL A 24 4.037 3.759 11.109 1.00 0.00 O ATOM 337 CB VAL A 24 1.815 4.310 8.731 1.00 0.00 C ATOM 338 CG1 VAL A 24 1.146 2.957 8.981 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.894 5.240 7.939 1.00 0.00 C ATOM 0 H VAL A 24 4.181 5.657 9.634 1.00 0.00 H new ATOM 0 HA VAL A 24 1.350 5.384 10.496 1.00 0.00 H new ATOM 0 HB VAL A 24 2.709 4.136 8.132 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.848 2.517 8.029 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.848 2.292 9.484 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.265 3.097 9.608 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.601 4.755 7.008 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.004 5.460 8.529 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.420 6.168 7.715 1.00 0.00 H new ATOM 349 N LYS A 25 1.927 3.343 11.807 1.00 0.00 N ATOM 350 CA LYS A 25 2.330 2.363 12.802 1.00 0.00 C ATOM 351 C LYS A 25 2.081 0.956 12.256 1.00 0.00 C ATOM 352 O LYS A 25 1.355 0.785 11.277 1.00 0.00 O ATOM 353 CB LYS A 25 1.635 2.637 14.137 1.00 0.00 C ATOM 354 CG LYS A 25 2.533 3.457 15.065 1.00 0.00 C ATOM 355 CD LYS A 25 1.702 4.397 15.942 1.00 0.00 C ATOM 356 CE LYS A 25 1.626 5.796 15.326 1.00 0.00 C ATOM 357 NZ LYS A 25 0.731 6.664 16.123 1.00 0.00 N ATOM 0 H LYS A 25 0.922 3.507 11.753 1.00 0.00 H new ATOM 0 HA LYS A 25 3.398 2.442 13.004 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.702 3.172 13.962 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.376 1.693 14.617 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.118 2.788 15.696 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.241 4.037 14.473 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.697 3.994 16.063 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.143 4.457 16.937 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.623 6.235 15.281 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.260 5.729 14.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.690 7.610 15.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.224 6.252 16.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.096 6.742 17.094 1.00 0.00 H new ATOM 370 N PRO A 26 2.714 -0.042 12.929 1.00 0.00 N ATOM 371 CA PRO A 26 2.568 -1.429 12.521 1.00 0.00 C ATOM 372 C PRO A 26 1.198 -1.978 12.925 1.00 0.00 C ATOM 373 O PRO A 26 0.610 -1.529 13.907 1.00 0.00 O ATOM 374 CB PRO A 26 3.721 -2.159 13.191 1.00 0.00 C ATOM 375 CG PRO A 26 4.193 -1.251 14.314 1.00 0.00 C ATOM 376 CD PRO A 26 3.581 0.123 14.092 1.00 0.00 C ATOM 0 HA PRO A 26 2.608 -1.556 11.439 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.399 -3.125 13.579 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.525 -2.353 12.481 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.890 -1.652 15.281 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.281 -1.187 14.322 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.016 0.450 14.964 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.349 0.874 13.910 1.00 0.00 H new ATOM 384 N GLY A 27 0.729 -2.942 12.146 1.00 0.00 N ATOM 385 CA GLY A 27 -0.561 -3.557 12.410 1.00 0.00 C ATOM 386 C GLY A 27 -1.686 -2.791 11.711 1.00 0.00 C ATOM 387 O GLY A 27 -2.814 -3.276 11.629 1.00 0.00 O ATOM 0 H GLY A 27 1.219 -3.312 11.332 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.552 -4.591 12.066 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.744 -3.580 13.484 1.00 0.00 H new ATOM 391 N THR A 28 -1.341 -1.608 11.226 1.00 0.00 N ATOM 392 CA THR A 28 -2.309 -0.771 10.537 1.00 0.00 C ATOM 393 C THR A 28 -2.767 -1.441 9.240 1.00 0.00 C ATOM 394 O THR A 28 -2.172 -2.425 8.802 1.00 0.00 O ATOM 395 CB THR A 28 -1.674 0.604 10.318 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.447 1.095 11.636 1.00 0.00 O ATOM 397 CG2 THR A 28 -2.651 1.611 9.708 1.00 0.00 C ATOM 0 H THR A 28 -0.405 -1.209 11.296 1.00 0.00 H new ATOM 0 HA THR A 28 -3.211 -0.638 11.134 1.00 0.00 H new ATOM 0 HB THR A 28 -0.805 0.503 9.668 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.485 1.105 11.820 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.149 2.569 9.574 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.996 1.244 8.742 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.505 1.739 10.373 1.00 0.00 H new ATOM 405 N SER A 29 -3.820 -0.883 8.662 1.00 0.00 N ATOM 406 CA SER A 29 -4.365 -1.415 7.425 1.00 0.00 C ATOM 407 C SER A 29 -4.483 -0.300 6.383 1.00 0.00 C ATOM 408 O SER A 29 -4.796 0.840 6.722 1.00 0.00 O ATOM 409 CB SER A 29 -5.728 -2.069 7.659 1.00 0.00 C ATOM 410 OG SER A 29 -6.630 -1.822 6.584 1.00 0.00 O ATOM 0 H SER A 29 -4.311 -0.067 9.028 1.00 0.00 H new ATOM 0 HA SER A 29 -3.684 -2.181 7.053 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.598 -3.144 7.783 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.157 -1.691 8.587 1.00 0.00 H new ATOM 0 HG SER A 29 -7.488 -2.257 6.770 1.00 0.00 H new ATOM 416 N PHE A 30 -4.226 -0.668 5.137 1.00 0.00 N ATOM 417 CA PHE A 30 -4.300 0.286 4.044 1.00 0.00 C ATOM 418 C PHE A 30 -5.688 0.926 3.967 1.00 0.00 C ATOM 419 O PHE A 30 -5.819 2.088 3.586 1.00 0.00 O ATOM 420 CB PHE A 30 -4.037 -0.491 2.753 1.00 0.00 C ATOM 421 CG PHE A 30 -3.566 0.380 1.587 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.474 1.061 0.836 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.240 0.474 1.301 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.036 1.869 -0.246 1.00 0.00 C ATOM 425 CE2 PHE A 30 -1.803 1.283 0.219 1.00 0.00 C ATOM 426 CZ PHE A 30 -2.710 1.964 -0.532 1.00 0.00 C ATOM 0 H PHE A 30 -3.966 -1.615 4.860 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.571 1.082 4.195 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.285 -1.256 2.948 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.950 -1.009 2.460 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.527 0.987 1.063 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.519 -0.067 1.897 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.757 2.409 -0.843 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.750 1.358 -0.008 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.377 2.580 -1.355 1.00 0.00 H new ATOM 436 N ASP A 31 -6.688 0.139 4.336 1.00 0.00 N ATOM 437 CA ASP A 31 -8.061 0.614 4.313 1.00 0.00 C ATOM 438 C ASP A 31 -8.254 1.654 5.419 1.00 0.00 C ATOM 439 O ASP A 31 -9.289 2.316 5.479 1.00 0.00 O ATOM 440 CB ASP A 31 -9.044 -0.532 4.564 1.00 0.00 C ATOM 441 CG ASP A 31 -10.351 -0.447 3.773 1.00 0.00 C ATOM 442 OD1 ASP A 31 -10.741 0.629 3.297 1.00 0.00 O ATOM 443 OD2 ASP A 31 -10.988 -1.562 3.652 1.00 0.00 O ATOM 0 H ASP A 31 -6.575 -0.824 4.652 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.253 1.045 3.331 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.551 -1.473 4.322 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.282 -0.561 5.627 1.00 0.00 H new ATOM 449 N ASP A 32 -7.242 1.765 6.266 1.00 0.00 N ATOM 450 CA ASP A 32 -7.288 2.713 7.366 1.00 0.00 C ATOM 451 C ASP A 32 -6.303 3.851 7.094 1.00 0.00 C ATOM 452 O ASP A 32 -6.052 4.682 7.966 1.00 0.00 O ATOM 453 CB ASP A 32 -6.888 2.047 8.685 1.00 0.00 C ATOM 454 CG ASP A 32 -8.027 1.870 9.691 1.00 0.00 C ATOM 455 OD1 ASP A 32 -9.207 2.056 9.359 1.00 0.00 O ATOM 456 OD2 ASP A 32 -7.657 1.520 10.877 1.00 0.00 O ATOM 0 H ASP A 32 -6.385 1.214 6.213 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.309 3.087 7.446 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.462 1.068 8.466 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.101 2.641 9.150 1.00 0.00 H new ATOM 462 N LEU A 33 -5.770 3.853 5.881 1.00 0.00 N ATOM 463 CA LEU A 33 -4.818 4.875 5.483 1.00 0.00 C ATOM 464 C LEU A 33 -5.559 6.194 5.253 1.00 0.00 C ATOM 465 O LEU A 33 -6.782 6.209 5.124 1.00 0.00 O ATOM 466 CB LEU A 33 -4.004 4.409 4.274 1.00 0.00 C ATOM 467 CG LEU A 33 -2.806 3.508 4.580 1.00 0.00 C ATOM 468 CD1 LEU A 33 -2.281 2.842 3.306 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.710 4.284 5.314 1.00 0.00 C ATOM 0 H LEU A 33 -5.980 3.162 5.160 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.093 5.050 6.278 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.670 3.876 3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.645 5.290 3.741 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.139 2.712 5.246 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.430 2.207 3.552 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.070 2.235 2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.969 3.609 2.597 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.870 3.621 5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.373 5.114 4.693 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.105 4.671 6.253 1.00 0.00 H new ATOM 481 N PRO A 34 -4.766 7.298 5.207 1.00 0.00 N ATOM 482 CA PRO A 34 -5.334 8.619 4.995 1.00 0.00 C ATOM 483 C PRO A 34 -5.744 8.811 3.534 1.00 0.00 C ATOM 484 O PRO A 34 -5.373 8.017 2.672 1.00 0.00 O ATOM 485 CB PRO A 34 -4.251 9.589 5.440 1.00 0.00 C ATOM 486 CG PRO A 34 -2.956 8.793 5.446 1.00 0.00 C ATOM 487 CD PRO A 34 -3.314 7.319 5.356 1.00 0.00 C ATOM 0 HA PRO A 34 -6.251 8.779 5.562 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -4.184 10.439 4.760 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.468 9.989 6.430 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.325 9.084 4.606 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.389 8.993 6.355 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.822 6.843 4.508 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.000 6.780 6.250 1.00 0.00 H new ATOM 495 N ALA A 35 -6.506 9.870 3.301 1.00 0.00 N ATOM 496 CA ALA A 35 -6.971 10.177 1.959 1.00 0.00 C ATOM 497 C ALA A 35 -5.931 11.045 1.249 1.00 0.00 C ATOM 498 O ALA A 35 -6.250 11.740 0.286 1.00 0.00 O ATOM 499 CB ALA A 35 -8.341 10.853 2.036 1.00 0.00 C ATOM 0 H ALA A 35 -6.813 10.526 4.019 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.090 9.264 1.376 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.690 11.083 1.029 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -9.051 10.183 2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.260 11.775 2.612 1.00 0.00 H new ATOM 505 N ASP A 36 -4.707 10.978 1.753 1.00 0.00 N ATOM 506 CA ASP A 36 -3.618 11.750 1.179 1.00 0.00 C ATOM 507 C ASP A 36 -2.379 10.862 1.057 1.00 0.00 C ATOM 508 O ASP A 36 -1.287 11.349 0.767 1.00 0.00 O ATOM 509 CB ASP A 36 -3.259 12.942 2.069 1.00 0.00 C ATOM 510 CG ASP A 36 -3.385 14.311 1.397 1.00 0.00 C ATOM 511 OD1 ASP A 36 -4.410 14.996 1.532 1.00 0.00 O ATOM 512 OD2 ASP A 36 -2.361 14.673 0.702 1.00 0.00 O ATOM 0 H ASP A 36 -4.446 10.401 2.552 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.940 12.113 0.203 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.901 12.926 2.949 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.234 12.819 2.420 1.00 0.00 H new ATOM 518 N TRP A 37 -2.588 9.573 1.284 1.00 0.00 N ATOM 519 CA TRP A 37 -1.501 8.612 1.203 1.00 0.00 C ATOM 520 C TRP A 37 -1.412 8.121 -0.244 1.00 0.00 C ATOM 521 O TRP A 37 -2.433 7.925 -0.901 1.00 0.00 O ATOM 522 CB TRP A 37 -1.697 7.476 2.208 1.00 0.00 C ATOM 523 CG TRP A 37 -0.502 6.528 2.317 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.375 6.417 3.324 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.084 5.555 1.336 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.323 5.448 3.066 1.00 0.00 N ATOM 527 CE2 TRP A 37 1.035 4.907 1.818 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.634 5.233 0.082 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.700 3.897 1.112 1.00 0.00 C ATOM 530 CZ3 TRP A 37 0.042 4.222 -0.611 1.00 0.00 C ATOM 531 CH2 TRP A 37 1.170 3.560 -0.139 1.00 0.00 C ATOM 0 H TRP A 37 -3.495 9.172 1.524 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.553 9.078 1.472 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.899 7.904 3.190 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.579 6.901 1.924 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.344 7.012 4.225 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.093 5.178 3.678 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.509 5.727 -0.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.574 3.405 1.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.339 3.936 -1.580 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.635 2.789 -0.735 1.00 0.00 H new ATOM 542 N VAL A 38 -0.181 7.937 -0.697 1.00 0.00 N ATOM 543 CA VAL A 38 0.056 7.473 -2.054 1.00 0.00 C ATOM 544 C VAL A 38 1.345 6.650 -2.089 1.00 0.00 C ATOM 545 O VAL A 38 2.249 6.872 -1.285 1.00 0.00 O ATOM 546 CB VAL A 38 0.078 8.661 -3.017 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.319 9.263 -3.179 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.081 9.721 -2.557 1.00 0.00 C ATOM 0 H VAL A 38 0.663 8.101 -0.149 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.754 6.822 -2.382 1.00 0.00 H new ATOM 0 HB VAL A 38 0.400 8.295 -3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.274 10.106 -3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.998 8.507 -3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.682 9.606 -2.210 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.077 10.555 -3.259 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.803 10.080 -1.566 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.079 9.285 -2.518 1.00 0.00 H new ATOM 558 N CYS A 39 1.388 5.718 -3.029 1.00 0.00 N ATOM 559 CA CYS A 39 2.552 4.860 -3.180 1.00 0.00 C ATOM 560 C CYS A 39 3.806 5.730 -3.071 1.00 0.00 C ATOM 561 O CYS A 39 4.159 6.437 -4.013 1.00 0.00 O ATOM 562 CB CYS A 39 2.512 4.079 -4.495 1.00 0.00 C ATOM 563 SG CYS A 39 4.083 3.255 -4.946 1.00 0.00 S ATOM 0 H CYS A 39 0.636 5.538 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 39 2.560 4.110 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.728 3.325 -4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.232 4.761 -5.298 1.00 0.00 H new ATOM 0 HG CYS A 39 3.828 2.180 -5.632 1.00 0.00 H new ATOM 568 N PRO A 40 4.462 5.646 -1.882 1.00 0.00 N ATOM 569 CA PRO A 40 5.669 6.416 -1.638 1.00 0.00 C ATOM 570 C PRO A 40 6.864 5.813 -2.379 1.00 0.00 C ATOM 571 O PRO A 40 7.895 5.526 -1.772 1.00 0.00 O ATOM 572 CB PRO A 40 5.842 6.408 -0.127 1.00 0.00 C ATOM 573 CG PRO A 40 4.996 5.253 0.383 1.00 0.00 C ATOM 574 CD PRO A 40 4.073 4.818 -0.744 1.00 0.00 C ATOM 0 HA PRO A 40 5.599 7.437 -2.013 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.889 6.275 0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.516 7.353 0.308 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.631 4.425 0.698 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.417 5.560 1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.192 3.758 -0.967 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.027 4.973 -0.481 1.00 0.00 H new ATOM 582 N VAL A 41 6.686 5.639 -3.680 1.00 0.00 N ATOM 583 CA VAL A 41 7.737 5.075 -4.511 1.00 0.00 C ATOM 584 C VAL A 41 7.675 5.707 -5.903 1.00 0.00 C ATOM 585 O VAL A 41 8.682 6.194 -6.413 1.00 0.00 O ATOM 586 CB VAL A 41 7.618 3.550 -4.541 1.00 0.00 C ATOM 587 CG1 VAL A 41 8.680 2.936 -5.456 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.706 2.965 -3.129 1.00 0.00 C ATOM 0 H VAL A 41 5.830 5.879 -4.180 1.00 0.00 H new ATOM 0 HA VAL A 41 8.718 5.303 -4.094 1.00 0.00 H new ATOM 0 HB VAL A 41 6.639 3.298 -4.947 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.574 1.851 -5.460 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.551 3.317 -6.469 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.672 3.202 -5.092 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.619 1.880 -3.179 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.664 3.232 -2.684 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.898 3.366 -2.518 1.00 0.00 H new ATOM 598 N CYS A 42 6.481 5.678 -6.478 1.00 0.00 N ATOM 599 CA CYS A 42 6.275 6.242 -7.801 1.00 0.00 C ATOM 600 C CYS A 42 5.381 7.476 -7.663 1.00 0.00 C ATOM 601 O CYS A 42 5.617 8.493 -8.312 1.00 0.00 O ATOM 602 CB CYS A 42 5.684 5.214 -8.768 1.00 0.00 C ATOM 603 SG CYS A 42 3.886 4.926 -8.579 1.00 0.00 S ATOM 0 H CYS A 42 5.647 5.273 -6.052 1.00 0.00 H new ATOM 0 HA CYS A 42 7.234 6.535 -8.228 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.880 5.542 -9.789 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.206 4.267 -8.632 1.00 0.00 H new ATOM 0 HG CYS A 42 3.241 5.596 -9.488 1.00 0.00 H new ATOM 608 N GLY A 43 4.372 7.344 -6.814 1.00 0.00 N ATOM 609 CA GLY A 43 3.441 8.436 -6.583 1.00 0.00 C ATOM 610 C GLY A 43 1.993 7.948 -6.663 1.00 0.00 C ATOM 611 O GLY A 43 1.115 8.489 -5.993 1.00 0.00 O ATOM 0 H GLY A 43 4.179 6.498 -6.278 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.627 8.876 -5.603 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.605 9.221 -7.321 1.00 0.00 H new ATOM 615 N ALA A 44 1.790 6.932 -7.488 1.00 0.00 N ATOM 616 CA ALA A 44 0.463 6.365 -7.664 1.00 0.00 C ATOM 617 C ALA A 44 -0.352 6.580 -6.387 1.00 0.00 C ATOM 618 O ALA A 44 0.181 6.482 -5.282 1.00 0.00 O ATOM 619 CB ALA A 44 0.585 4.886 -8.036 1.00 0.00 C ATOM 0 H ALA A 44 2.521 6.486 -8.042 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.063 6.864 -8.478 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.410 4.461 -8.168 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.147 4.790 -8.965 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.105 4.352 -7.240 1.00 0.00 H new ATOM 625 N PRO A 45 -1.664 6.877 -6.586 1.00 0.00 N ATOM 626 CA PRO A 45 -2.558 7.106 -5.463 1.00 0.00 C ATOM 627 C PRO A 45 -2.924 5.789 -4.776 1.00 0.00 C ATOM 628 O PRO A 45 -2.834 4.722 -5.382 1.00 0.00 O ATOM 629 CB PRO A 45 -3.761 7.820 -6.058 1.00 0.00 C ATOM 630 CG PRO A 45 -3.708 7.551 -7.553 1.00 0.00 C ATOM 631 CD PRO A 45 -2.329 7.001 -7.879 1.00 0.00 C ATOM 0 HA PRO A 45 -2.102 7.709 -4.678 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.690 7.446 -5.627 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.722 8.890 -5.852 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.481 6.838 -7.840 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.896 8.467 -8.113 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.396 6.037 -8.384 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.782 7.671 -8.543 1.00 0.00 H new ATOM 639 N LYS A 46 -3.330 5.907 -3.520 1.00 0.00 N ATOM 640 CA LYS A 46 -3.710 4.739 -2.744 1.00 0.00 C ATOM 641 C LYS A 46 -4.805 3.972 -3.488 1.00 0.00 C ATOM 642 O LYS A 46 -4.945 2.762 -3.319 1.00 0.00 O ATOM 643 CB LYS A 46 -4.101 5.145 -1.322 1.00 0.00 C ATOM 644 CG LYS A 46 -5.507 5.747 -1.290 1.00 0.00 C ATOM 645 CD LYS A 46 -5.785 6.423 0.054 1.00 0.00 C ATOM 646 CE LYS A 46 -6.079 5.384 1.139 1.00 0.00 C ATOM 647 NZ LYS A 46 -7.538 5.176 1.274 1.00 0.00 N ATOM 0 H LYS A 46 -3.404 6.793 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.863 4.061 -2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.059 4.275 -0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.383 5.869 -0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.613 6.474 -2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.245 4.965 -1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.926 7.027 0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.632 7.101 -0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.593 4.441 0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.663 5.715 2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.721 4.468 2.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.994 6.074 1.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.926 4.839 0.370 1.00 0.00 H new ATOM 660 N SER A 47 -5.554 4.708 -4.295 1.00 0.00 N ATOM 661 CA SER A 47 -6.633 4.112 -5.066 1.00 0.00 C ATOM 662 C SER A 47 -6.059 3.197 -6.149 1.00 0.00 C ATOM 663 O SER A 47 -6.798 2.460 -6.799 1.00 0.00 O ATOM 664 CB SER A 47 -7.520 5.189 -5.695 1.00 0.00 C ATOM 665 OG SER A 47 -8.736 5.366 -4.976 1.00 0.00 O ATOM 0 H SER A 47 -5.436 5.712 -4.432 1.00 0.00 H new ATOM 0 HA SER A 47 -7.250 3.520 -4.390 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.977 6.133 -5.726 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.745 4.917 -6.726 1.00 0.00 H new ATOM 0 HG SER A 47 -9.273 6.063 -5.408 1.00 0.00 H new ATOM 671 N GLU A 48 -4.746 3.274 -6.309 1.00 0.00 N ATOM 672 CA GLU A 48 -4.064 2.461 -7.302 1.00 0.00 C ATOM 673 C GLU A 48 -3.344 1.291 -6.627 1.00 0.00 C ATOM 674 O GLU A 48 -2.289 0.859 -7.087 1.00 0.00 O ATOM 675 CB GLU A 48 -3.088 3.305 -8.124 1.00 0.00 C ATOM 676 CG GLU A 48 -3.836 4.201 -9.113 1.00 0.00 C ATOM 677 CD GLU A 48 -3.000 4.446 -10.371 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.751 3.508 -11.143 1.00 0.00 O ATOM 679 OE2 GLU A 48 -2.605 5.663 -10.535 1.00 0.00 O ATOM 0 H GLU A 48 -4.136 3.887 -5.768 1.00 0.00 H new ATOM 0 HA GLU A 48 -4.809 2.057 -7.987 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.482 3.919 -7.458 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.404 2.652 -8.665 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.783 3.736 -9.386 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.074 5.153 -8.639 1.00 0.00 H new ATOM 687 N PHE A 49 -3.944 0.813 -5.547 1.00 0.00 N ATOM 688 CA PHE A 49 -3.374 -0.298 -4.805 1.00 0.00 C ATOM 689 C PHE A 49 -4.399 -1.420 -4.623 1.00 0.00 C ATOM 690 O PHE A 49 -5.559 -1.160 -4.309 1.00 0.00 O ATOM 691 CB PHE A 49 -2.976 0.240 -3.429 1.00 0.00 C ATOM 692 CG PHE A 49 -1.464 0.315 -3.204 1.00 0.00 C ATOM 693 CD1 PHE A 49 -0.728 -0.828 -3.145 1.00 0.00 C ATOM 694 CD2 PHE A 49 -0.856 1.523 -3.063 1.00 0.00 C ATOM 695 CE1 PHE A 49 0.674 -0.759 -2.936 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.546 1.592 -2.854 1.00 0.00 C ATOM 697 CZ PHE A 49 1.282 0.450 -2.795 1.00 0.00 C ATOM 0 H PHE A 49 -4.819 1.175 -5.168 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.520 -0.706 -5.345 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -3.402 1.235 -3.302 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.416 -0.395 -2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -1.211 -1.788 -3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.440 2.430 -3.110 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.258 -1.666 -2.889 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.029 2.552 -2.742 1.00 0.00 H new ATOM 0 HZ PHE A 49 2.349 0.503 -2.636 1.00 0.00 H new ATOM 707 N GLU A 50 -3.933 -2.643 -4.829 1.00 0.00 N ATOM 708 CA GLU A 50 -4.794 -3.805 -4.691 1.00 0.00 C ATOM 709 C GLU A 50 -3.976 -5.025 -4.264 1.00 0.00 C ATOM 710 O GLU A 50 -2.761 -5.059 -4.453 1.00 0.00 O ATOM 711 CB GLU A 50 -5.554 -4.081 -5.991 1.00 0.00 C ATOM 712 CG GLU A 50 -4.594 -4.491 -7.110 1.00 0.00 C ATOM 713 CD GLU A 50 -5.337 -4.650 -8.438 1.00 0.00 C ATOM 714 OE1 GLU A 50 -5.276 -3.755 -9.293 1.00 0.00 O ATOM 715 OE2 GLU A 50 -5.995 -5.753 -8.566 1.00 0.00 O ATOM 0 H GLU A 50 -2.970 -2.854 -5.090 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.531 -3.597 -3.915 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.287 -4.871 -5.828 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -6.107 -3.190 -6.289 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.810 -3.741 -7.215 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.104 -5.429 -6.849 1.00 0.00 H new ATOM 723 N ALA A 51 -4.675 -5.998 -3.698 1.00 0.00 N ATOM 724 CA ALA A 51 -4.028 -7.217 -3.243 1.00 0.00 C ATOM 725 C ALA A 51 -3.872 -8.178 -4.423 1.00 0.00 C ATOM 726 O ALA A 51 -4.860 -8.579 -5.037 1.00 0.00 O ATOM 727 CB ALA A 51 -4.838 -7.828 -2.097 1.00 0.00 C ATOM 0 H ALA A 51 -5.683 -5.967 -3.544 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.031 -7.002 -2.859 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.353 -8.742 -1.756 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.895 -7.118 -1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.844 -8.060 -2.446 1.00 0.00 H new ATOM 733 N ALA A 52 -2.623 -8.519 -4.706 1.00 0.00 N ATOM 734 CA ALA A 52 -2.325 -9.425 -5.802 1.00 0.00 C ATOM 735 C ALA A 52 -2.312 -10.863 -5.281 1.00 0.00 C ATOM 736 O ALA A 52 -2.120 -11.092 -4.088 1.00 0.00 O ATOM 737 CB ALA A 52 -0.996 -9.026 -6.447 1.00 0.00 C ATOM 0 H ALA A 52 -1.806 -8.184 -4.195 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.094 -9.361 -6.572 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.772 -9.706 -7.269 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.068 -8.007 -6.828 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.200 -9.081 -5.704 1.00 0.00 H new