USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=12 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 28 THR OG1 : rot 100:sc= -0.296 USER MOD Set 2.1: A 6 CYS SG : rot 175:sc= -0.442 USER MOD Set 2.2: A 9 CYS SG : rot -104:sc= -0.945! USER MOD Set 2.3: A 39 CYS SG : rot 54:sc= -1.82! USER MOD Set 2.4: A 42 CYS SG : rot 150:sc= -0.139 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 -89:sc= 1.19 USER MOD Single : A 11 TYR OH : rot 6:sc= -1.48! USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0378 USER MOD Single : A 22 ASN : amide:sc= -5.75! C(o=-5.8!,f=-9!) USER MOD Single : A 29 SER OG : rot 180:sc= -0.226 USER MOD Single : A 46 LYS NZ :NH3+ -151:sc= 1.63 (180deg=1.17) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.882 -8.314 1.752 1.00 0.00 N ATOM 40 CA LYS A 3 -0.950 -7.320 1.246 1.00 0.00 C ATOM 41 C LYS A 3 -1.317 -6.971 -0.197 1.00 0.00 C ATOM 42 O LYS A 3 -1.776 -7.828 -0.950 1.00 0.00 O ATOM 43 CB LYS A 3 0.492 -7.804 1.414 1.00 0.00 C ATOM 44 CG LYS A 3 1.048 -7.405 2.783 1.00 0.00 C ATOM 45 CD LYS A 3 0.769 -8.490 3.825 1.00 0.00 C ATOM 46 CE LYS A 3 -0.311 -8.039 4.810 1.00 0.00 C ATOM 47 NZ LYS A 3 0.165 -8.183 6.204 1.00 0.00 N ATOM 0 HA LYS A 3 -1.023 -6.399 1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.531 -8.888 1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.116 -7.381 0.627 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.122 -7.235 2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.598 -6.465 3.102 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.452 -9.406 3.326 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.686 -8.723 4.367 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.577 -7.000 4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.214 -8.632 4.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.581 -7.872 6.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.397 -9.180 6.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.014 -7.598 6.343 1.00 0.00 H new ATOM 60 N TYR A 4 -1.101 -5.709 -0.540 1.00 0.00 N ATOM 61 CA TYR A 4 -1.403 -5.236 -1.880 1.00 0.00 C ATOM 62 C TYR A 4 -0.128 -4.823 -2.617 1.00 0.00 C ATOM 63 O TYR A 4 0.978 -5.070 -2.137 1.00 0.00 O ATOM 64 CB TYR A 4 -2.295 -4.005 -1.701 1.00 0.00 C ATOM 65 CG TYR A 4 -3.139 -4.028 -0.425 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.564 -3.704 0.788 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.473 -4.373 -0.486 1.00 0.00 C ATOM 68 CE1 TYR A 4 -3.358 -3.726 1.989 1.00 0.00 C ATOM 69 CE2 TYR A 4 -5.267 -4.395 0.715 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.670 -4.070 1.893 1.00 0.00 C ATOM 71 OH TYR A 4 -5.420 -4.090 3.028 1.00 0.00 O ATOM 0 H TYR A 4 -0.721 -5.000 0.087 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.884 -6.021 -2.464 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.669 -3.113 -1.694 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.959 -3.922 -2.562 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.519 -3.434 0.836 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.922 -4.627 -1.435 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.921 -3.475 2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.313 -4.663 0.681 1.00 0.00 H new ATOM 0 HH TYR A 4 -6.338 -4.352 2.809 1.00 0.00 H new ATOM 81 N VAL A 5 -0.323 -4.201 -3.771 1.00 0.00 N ATOM 82 CA VAL A 5 0.798 -3.752 -4.578 1.00 0.00 C ATOM 83 C VAL A 5 0.330 -2.642 -5.521 1.00 0.00 C ATOM 84 O VAL A 5 -0.743 -2.740 -6.116 1.00 0.00 O ATOM 85 CB VAL A 5 1.421 -4.940 -5.315 1.00 0.00 C ATOM 86 CG1 VAL A 5 2.469 -4.469 -6.325 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.021 -5.943 -4.329 1.00 0.00 C ATOM 0 H VAL A 5 -1.241 -3.998 -4.166 1.00 0.00 H new ATOM 0 HA VAL A 5 1.580 -3.332 -3.945 1.00 0.00 H new ATOM 0 HB VAL A 5 0.628 -5.446 -5.866 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.896 -5.332 -6.835 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.000 -3.811 -7.056 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.259 -3.928 -5.804 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.457 -6.777 -4.879 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.795 -5.454 -3.738 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.239 -6.314 -3.666 1.00 0.00 H new ATOM 97 N CYS A 6 1.157 -1.613 -5.629 1.00 0.00 N ATOM 98 CA CYS A 6 0.840 -0.486 -6.489 1.00 0.00 C ATOM 99 C CYS A 6 0.721 -0.997 -7.926 1.00 0.00 C ATOM 100 O CYS A 6 1.550 -1.785 -8.379 1.00 0.00 O ATOM 101 CB CYS A 6 1.880 0.630 -6.365 1.00 0.00 C ATOM 102 SG CYS A 6 1.797 1.905 -7.675 1.00 0.00 S ATOM 0 H CYS A 6 2.046 -1.536 -5.135 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.108 -0.046 -6.181 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.758 1.115 -5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.874 0.184 -6.374 1.00 0.00 H new ATOM 0 HG CYS A 6 2.650 2.851 -7.415 1.00 0.00 H new ATOM 107 N THR A 7 -0.316 -0.528 -8.604 1.00 0.00 N ATOM 108 CA THR A 7 -0.555 -0.928 -9.980 1.00 0.00 C ATOM 109 C THR A 7 -0.081 0.164 -10.942 1.00 0.00 C ATOM 110 O THR A 7 -0.755 0.464 -11.926 1.00 0.00 O ATOM 111 CB THR A 7 -2.041 -1.262 -10.125 1.00 0.00 C ATOM 112 OG1 THR A 7 -2.702 -0.030 -9.853 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.539 -2.203 -9.026 1.00 0.00 C ATOM 0 H THR A 7 -1.001 0.126 -8.225 1.00 0.00 H new ATOM 0 HA THR A 7 0.019 -1.818 -10.239 1.00 0.00 H new ATOM 0 HB THR A 7 -2.217 -1.717 -11.100 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.878 0.042 -8.892 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.599 -2.408 -9.175 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.979 -3.138 -9.066 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.394 -1.735 -8.053 1.00 0.00 H new ATOM 121 N VAL A 8 1.075 0.727 -10.624 1.00 0.00 N ATOM 122 CA VAL A 8 1.647 1.779 -11.448 1.00 0.00 C ATOM 123 C VAL A 8 3.161 1.582 -11.540 1.00 0.00 C ATOM 124 O VAL A 8 3.739 1.683 -12.621 1.00 0.00 O ATOM 125 CB VAL A 8 1.254 3.150 -10.893 1.00 0.00 C ATOM 126 CG1 VAL A 8 1.708 4.271 -11.831 1.00 0.00 C ATOM 127 CG2 VAL A 8 -0.252 3.226 -10.636 1.00 0.00 C ATOM 0 H VAL A 8 1.631 0.475 -9.807 1.00 0.00 H new ATOM 0 HA VAL A 8 1.251 1.728 -12.462 1.00 0.00 H new ATOM 0 HB VAL A 8 1.763 3.284 -9.939 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.417 5.235 -11.414 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.792 4.236 -11.942 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.239 4.141 -12.807 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.505 4.210 -10.242 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.789 3.060 -11.570 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.537 2.462 -9.913 1.00 0.00 H new ATOM 137 N CYS A 9 3.760 1.305 -10.391 1.00 0.00 N ATOM 138 CA CYS A 9 5.197 1.094 -10.328 1.00 0.00 C ATOM 139 C CYS A 9 5.452 -0.289 -9.725 1.00 0.00 C ATOM 140 O CYS A 9 6.210 -1.082 -10.282 1.00 0.00 O ATOM 141 CB CYS A 9 5.897 2.200 -9.537 1.00 0.00 C ATOM 142 SG CYS A 9 5.808 2.018 -7.718 1.00 0.00 S ATOM 0 H CYS A 9 3.277 1.222 -9.497 1.00 0.00 H new ATOM 0 HA CYS A 9 5.618 1.135 -11.332 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.945 2.232 -9.834 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.458 3.159 -9.814 1.00 0.00 H new ATOM 0 HG CYS A 9 4.936 2.856 -7.240 1.00 0.00 H new ATOM 147 N GLY A 10 4.807 -0.535 -8.595 1.00 0.00 N ATOM 148 CA GLY A 10 4.955 -1.808 -7.910 1.00 0.00 C ATOM 149 C GLY A 10 5.645 -1.626 -6.557 1.00 0.00 C ATOM 150 O GLY A 10 6.872 -1.598 -6.480 1.00 0.00 O ATOM 0 H GLY A 10 4.180 0.126 -8.136 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.975 -2.263 -7.764 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.535 -2.493 -8.529 1.00 0.00 H new ATOM 154 N TYR A 11 4.825 -1.506 -5.522 1.00 0.00 N ATOM 155 CA TYR A 11 5.342 -1.327 -4.176 1.00 0.00 C ATOM 156 C TYR A 11 4.446 -2.022 -3.148 1.00 0.00 C ATOM 157 O TYR A 11 3.439 -1.462 -2.718 1.00 0.00 O ATOM 158 CB TYR A 11 5.323 0.181 -3.914 1.00 0.00 C ATOM 159 CG TYR A 11 5.355 0.555 -2.431 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.371 0.087 -1.623 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.367 1.361 -1.901 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.401 0.439 -0.227 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.397 1.713 -0.505 1.00 0.00 C ATOM 164 CZ TYR A 11 5.412 1.235 0.263 1.00 0.00 C ATOM 165 OH TYR A 11 5.441 1.568 1.582 1.00 0.00 O ATOM 0 H TYR A 11 3.807 -1.529 -5.589 1.00 0.00 H new ATOM 0 HA TYR A 11 6.341 -1.754 -4.088 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.179 0.637 -4.412 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.427 0.607 -4.366 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.144 -0.543 -2.038 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.572 1.727 -2.533 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.190 0.079 0.416 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.631 2.343 -0.078 1.00 0.00 H new ATOM 0 HH TYR A 11 6.269 1.234 1.986 1.00 0.00 H new ATOM 175 N GLU A 12 4.846 -3.232 -2.785 1.00 0.00 N ATOM 176 CA GLU A 12 4.092 -4.009 -1.816 1.00 0.00 C ATOM 177 C GLU A 12 4.060 -3.289 -0.467 1.00 0.00 C ATOM 178 O GLU A 12 5.105 -3.020 0.122 1.00 0.00 O ATOM 179 CB GLU A 12 4.672 -5.418 -1.672 1.00 0.00 C ATOM 180 CG GLU A 12 3.683 -6.349 -0.969 1.00 0.00 C ATOM 181 CD GLU A 12 3.760 -7.765 -1.544 1.00 0.00 C ATOM 182 OE1 GLU A 12 3.219 -8.023 -2.630 1.00 0.00 O ATOM 183 OE2 GLU A 12 4.410 -8.613 -0.821 1.00 0.00 O ATOM 0 H GLU A 12 5.682 -3.693 -3.144 1.00 0.00 H new ATOM 0 HA GLU A 12 3.068 -4.108 -2.177 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.916 -5.817 -2.657 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.603 -5.376 -1.106 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.898 -6.374 0.099 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.670 -5.962 -1.081 1.00 0.00 H new ATOM 191 N TYR A 13 2.848 -2.997 -0.017 1.00 0.00 N ATOM 192 CA TYR A 13 2.666 -2.313 1.252 1.00 0.00 C ATOM 193 C TYR A 13 2.484 -3.315 2.394 1.00 0.00 C ATOM 194 O TYR A 13 1.933 -4.396 2.194 1.00 0.00 O ATOM 195 CB TYR A 13 1.387 -1.486 1.106 1.00 0.00 C ATOM 196 CG TYR A 13 0.814 -0.986 2.434 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.522 -0.076 3.191 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.410 -1.446 2.874 1.00 0.00 C ATOM 199 CE1 TYR A 13 0.983 0.395 4.441 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.950 -0.975 4.123 1.00 0.00 C ATOM 201 CZ TYR A 13 -0.226 -0.078 4.845 1.00 0.00 C ATOM 202 OH TYR A 13 -0.736 0.366 6.025 1.00 0.00 O ATOM 0 H TYR A 13 1.983 -3.222 -0.509 1.00 0.00 H new ATOM 0 HA TYR A 13 3.536 -1.699 1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.592 -0.629 0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.633 -2.089 0.601 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.480 0.283 2.847 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.963 -2.160 2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.527 1.108 5.044 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.908 -1.326 4.478 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.606 -0.056 6.185 1.00 0.00 H new ATOM 212 N ASP A 14 2.958 -2.920 3.567 1.00 0.00 N ATOM 213 CA ASP A 14 2.854 -3.770 4.741 1.00 0.00 C ATOM 214 C ASP A 14 1.979 -3.080 5.789 1.00 0.00 C ATOM 215 O ASP A 14 2.422 -2.145 6.454 1.00 0.00 O ATOM 216 CB ASP A 14 4.229 -4.020 5.363 1.00 0.00 C ATOM 217 CG ASP A 14 4.853 -5.376 5.029 1.00 0.00 C ATOM 218 OD1 ASP A 14 4.902 -6.282 5.874 1.00 0.00 O ATOM 219 OD2 ASP A 14 5.308 -5.486 3.826 1.00 0.00 O ATOM 0 H ASP A 14 3.415 -2.023 3.729 1.00 0.00 H new ATOM 0 HA ASP A 14 2.420 -4.721 4.432 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.908 -3.234 5.034 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.142 -3.934 6.446 1.00 0.00 H new ATOM 225 N PRO A 15 0.720 -3.580 5.907 1.00 0.00 N ATOM 226 CA PRO A 15 -0.221 -3.022 6.863 1.00 0.00 C ATOM 227 C PRO A 15 0.123 -3.457 8.289 1.00 0.00 C ATOM 228 O PRO A 15 -0.108 -2.714 9.241 1.00 0.00 O ATOM 229 CB PRO A 15 -1.584 -3.512 6.405 1.00 0.00 C ATOM 230 CG PRO A 15 -1.316 -4.698 5.492 1.00 0.00 C ATOM 231 CD PRO A 15 0.161 -4.687 5.136 1.00 0.00 C ATOM 0 HA PRO A 15 -0.194 -1.933 6.893 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.200 -3.805 7.255 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.124 -2.726 5.876 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.582 -5.631 5.990 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.926 -4.632 4.591 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.638 -5.632 5.397 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.309 -4.539 4.066 1.00 0.00 H new ATOM 239 N ALA A 16 0.670 -4.660 8.391 1.00 0.00 N ATOM 240 CA ALA A 16 1.048 -5.203 9.684 1.00 0.00 C ATOM 241 C ALA A 16 2.328 -4.517 10.166 1.00 0.00 C ATOM 242 O ALA A 16 2.783 -4.759 11.283 1.00 0.00 O ATOM 243 CB ALA A 16 1.207 -6.721 9.574 1.00 0.00 C ATOM 0 H ALA A 16 0.860 -5.274 7.599 1.00 0.00 H new ATOM 0 HA ALA A 16 0.271 -5.009 10.423 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.491 -7.128 10.544 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.263 -7.164 9.257 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.981 -6.954 8.843 1.00 0.00 H new ATOM 249 N GLU A 17 2.871 -3.674 9.301 1.00 0.00 N ATOM 250 CA GLU A 17 4.089 -2.951 9.625 1.00 0.00 C ATOM 251 C GLU A 17 3.819 -1.445 9.662 1.00 0.00 C ATOM 252 O GLU A 17 4.064 -0.792 10.675 1.00 0.00 O ATOM 253 CB GLU A 17 5.205 -3.283 8.631 1.00 0.00 C ATOM 254 CG GLU A 17 6.580 -2.976 9.228 1.00 0.00 C ATOM 255 CD GLU A 17 6.928 -3.967 10.341 1.00 0.00 C ATOM 256 OE1 GLU A 17 6.732 -5.180 10.174 1.00 0.00 O ATOM 257 OE2 GLU A 17 7.420 -3.437 11.409 1.00 0.00 O ATOM 0 H GLU A 17 2.490 -3.475 8.376 1.00 0.00 H new ATOM 0 HA GLU A 17 4.422 -3.265 10.614 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.151 -4.336 8.356 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.065 -2.707 7.716 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.338 -3.021 8.446 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.590 -1.961 9.624 1.00 0.00 H new ATOM 265 N GLY A 18 3.316 -0.939 8.545 1.00 0.00 N ATOM 266 CA GLY A 18 3.010 0.477 8.437 1.00 0.00 C ATOM 267 C GLY A 18 3.873 1.145 7.365 1.00 0.00 C ATOM 268 O GLY A 18 4.045 0.602 6.275 1.00 0.00 O ATOM 0 H GLY A 18 3.113 -1.485 7.707 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.956 0.607 8.193 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.177 0.963 9.398 1.00 0.00 H new ATOM 272 N ASP A 19 4.392 2.314 7.711 1.00 0.00 N ATOM 273 CA ASP A 19 5.233 3.061 6.792 1.00 0.00 C ATOM 274 C ASP A 19 5.649 4.381 7.446 1.00 0.00 C ATOM 275 O ASP A 19 4.799 5.182 7.829 1.00 0.00 O ATOM 276 CB ASP A 19 4.480 3.390 5.501 1.00 0.00 C ATOM 277 CG ASP A 19 5.318 3.302 4.224 1.00 0.00 C ATOM 278 OD1 ASP A 19 5.611 4.321 3.580 1.00 0.00 O ATOM 279 OD2 ASP A 19 5.679 2.109 3.890 1.00 0.00 O ATOM 0 H ASP A 19 4.246 2.762 8.616 1.00 0.00 H new ATOM 0 HA ASP A 19 6.103 2.448 6.557 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.633 2.711 5.409 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.073 4.398 5.582 1.00 0.00 H new ATOM 285 N PRO A 20 6.991 4.570 7.555 1.00 0.00 N ATOM 286 CA PRO A 20 7.530 5.778 8.156 1.00 0.00 C ATOM 287 C PRO A 20 7.405 6.967 7.202 1.00 0.00 C ATOM 288 O PRO A 20 7.186 8.096 7.637 1.00 0.00 O ATOM 289 CB PRO A 20 8.972 5.438 8.497 1.00 0.00 C ATOM 290 CG PRO A 20 9.322 4.220 7.658 1.00 0.00 C ATOM 291 CD PRO A 20 8.027 3.642 7.112 1.00 0.00 C ATOM 0 HA PRO A 20 6.985 6.083 9.049 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.635 6.273 8.269 1.00 0.00 H new ATOM 0 HB3 PRO A 20 9.082 5.225 9.560 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.990 4.497 6.842 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.846 3.479 8.261 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.054 3.568 6.025 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.849 2.637 7.496 1.00 0.00 H new ATOM 299 N ASP A 21 7.551 6.673 5.918 1.00 0.00 N ATOM 300 CA ASP A 21 7.458 7.704 4.898 1.00 0.00 C ATOM 301 C ASP A 21 6.352 8.692 5.278 1.00 0.00 C ATOM 302 O ASP A 21 6.574 9.901 5.291 1.00 0.00 O ATOM 303 CB ASP A 21 7.106 7.102 3.537 1.00 0.00 C ATOM 304 CG ASP A 21 7.538 7.937 2.329 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.747 8.716 1.776 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.759 7.762 1.954 1.00 0.00 O ATOM 0 H ASP A 21 7.733 5.735 5.561 1.00 0.00 H new ATOM 0 HA ASP A 21 8.425 8.202 4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.567 6.117 3.462 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.027 6.954 3.490 1.00 0.00 H new ATOM 312 N ASN A 22 5.186 8.139 5.577 1.00 0.00 N ATOM 313 CA ASN A 22 4.046 8.956 5.956 1.00 0.00 C ATOM 314 C ASN A 22 3.628 8.609 7.386 1.00 0.00 C ATOM 315 O ASN A 22 2.438 8.557 7.694 1.00 0.00 O ATOM 316 CB ASN A 22 2.850 8.693 5.038 1.00 0.00 C ATOM 317 CG ASN A 22 2.949 7.309 4.392 1.00 0.00 C ATOM 318 OD1 ASN A 22 3.118 6.298 5.053 1.00 0.00 O ATOM 319 ND2 ASN A 22 2.835 7.321 3.067 1.00 0.00 N ATOM 0 H ASN A 22 5.006 7.135 5.564 1.00 0.00 H new ATOM 0 HA ASN A 22 4.340 10.002 5.875 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.925 8.766 5.610 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.807 9.458 4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.888 6.448 2.543 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.695 8.204 2.575 1.00 0.00 H new ATOM 326 N GLY A 23 4.630 8.383 8.223 1.00 0.00 N ATOM 327 CA GLY A 23 4.382 8.043 9.613 1.00 0.00 C ATOM 328 C GLY A 23 3.145 7.153 9.748 1.00 0.00 C ATOM 329 O GLY A 23 2.023 7.652 9.830 1.00 0.00 O ATOM 0 H GLY A 23 5.616 8.429 7.965 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.250 7.530 10.026 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.244 8.954 10.195 1.00 0.00 H new ATOM 333 N VAL A 24 3.391 5.851 9.767 1.00 0.00 N ATOM 334 CA VAL A 24 2.310 4.888 9.891 1.00 0.00 C ATOM 335 C VAL A 24 2.684 3.841 10.943 1.00 0.00 C ATOM 336 O VAL A 24 3.855 3.498 11.093 1.00 0.00 O ATOM 337 CB VAL A 24 1.996 4.276 8.524 1.00 0.00 C ATOM 338 CG1 VAL A 24 1.214 2.969 8.675 1.00 0.00 C ATOM 339 CG2 VAL A 24 1.240 5.269 7.639 1.00 0.00 C ATOM 0 H VAL A 24 4.322 5.441 9.699 1.00 0.00 H new ATOM 0 HA VAL A 24 1.398 5.379 10.230 1.00 0.00 H new ATOM 0 HB VAL A 24 2.942 4.045 8.035 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.004 2.555 7.689 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.805 2.256 9.250 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.276 3.164 9.194 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.029 4.809 6.674 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.303 5.546 8.121 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.849 6.161 7.491 1.00 0.00 H new ATOM 349 N LYS A 25 1.666 3.364 11.644 1.00 0.00 N ATOM 350 CA LYS A 25 1.872 2.364 12.677 1.00 0.00 C ATOM 351 C LYS A 25 1.600 0.974 12.098 1.00 0.00 C ATOM 352 O LYS A 25 0.898 0.842 11.097 1.00 0.00 O ATOM 353 CB LYS A 25 1.033 2.690 13.914 1.00 0.00 C ATOM 354 CG LYS A 25 -0.454 2.447 13.647 1.00 0.00 C ATOM 355 CD LYS A 25 -1.320 3.114 14.718 1.00 0.00 C ATOM 356 CE LYS A 25 -2.089 4.303 14.140 1.00 0.00 C ATOM 357 NZ LYS A 25 -3.304 3.839 13.432 1.00 0.00 N ATOM 0 H LYS A 25 0.696 3.652 11.517 1.00 0.00 H new ATOM 0 HA LYS A 25 2.909 2.372 13.013 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.361 2.076 14.753 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.190 3.730 14.200 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.719 2.838 12.665 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.653 1.376 13.628 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.022 2.387 15.128 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.691 3.450 15.542 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.367 4.988 14.941 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.450 4.858 13.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.815 4.658 13.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.032 3.203 12.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.920 3.329 14.097 1.00 0.00 H new ATOM 370 N PRO A 26 2.185 -0.053 12.770 1.00 0.00 N ATOM 371 CA PRO A 26 2.012 -1.428 12.332 1.00 0.00 C ATOM 372 C PRO A 26 0.617 -1.945 12.687 1.00 0.00 C ATOM 373 O PRO A 26 0.022 -1.512 13.673 1.00 0.00 O ATOM 374 CB PRO A 26 3.125 -2.202 13.020 1.00 0.00 C ATOM 375 CG PRO A 26 3.591 -1.328 14.173 1.00 0.00 C ATOM 376 CD PRO A 26 3.023 0.066 13.959 1.00 0.00 C ATOM 0 HA PRO A 26 2.079 -1.537 11.249 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.765 -3.165 13.381 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.943 -2.406 12.329 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.251 -1.737 15.124 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.680 -1.295 14.211 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.442 0.394 14.821 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.817 0.799 13.812 1.00 0.00 H new ATOM 384 N GLY A 27 0.134 -2.864 11.864 1.00 0.00 N ATOM 385 CA GLY A 27 -1.180 -3.445 12.078 1.00 0.00 C ATOM 386 C GLY A 27 -2.261 -2.639 11.353 1.00 0.00 C ATOM 387 O GLY A 27 -3.400 -3.087 11.237 1.00 0.00 O ATOM 0 H GLY A 27 0.630 -3.221 11.047 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.189 -4.475 11.721 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.399 -3.476 13.145 1.00 0.00 H new ATOM 391 N THR A 28 -1.864 -1.465 10.884 1.00 0.00 N ATOM 392 CA THR A 28 -2.784 -0.593 10.174 1.00 0.00 C ATOM 393 C THR A 28 -3.125 -1.182 8.803 1.00 0.00 C ATOM 394 O THR A 28 -2.245 -1.672 8.098 1.00 0.00 O ATOM 395 CB THR A 28 -2.153 0.798 10.098 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.912 1.145 11.459 1.00 0.00 O ATOM 397 CG2 THR A 28 -3.138 1.862 9.611 1.00 0.00 C ATOM 0 H THR A 28 -0.918 -1.097 10.982 1.00 0.00 H new ATOM 0 HA THR A 28 -3.734 -0.506 10.701 1.00 0.00 H new ATOM 0 HB THR A 28 -1.291 0.769 9.431 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.970 0.982 11.676 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.639 2.831 9.575 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.493 1.600 8.614 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.985 1.915 10.296 1.00 0.00 H new ATOM 405 N SER A 29 -4.405 -1.114 8.468 1.00 0.00 N ATOM 406 CA SER A 29 -4.873 -1.633 7.194 1.00 0.00 C ATOM 407 C SER A 29 -4.820 -0.536 6.130 1.00 0.00 C ATOM 408 O SER A 29 -4.992 0.642 6.439 1.00 0.00 O ATOM 409 CB SER A 29 -6.295 -2.187 7.315 1.00 0.00 C ATOM 410 OG SER A 29 -7.263 -1.149 7.440 1.00 0.00 O ATOM 0 H SER A 29 -5.132 -0.708 9.056 1.00 0.00 H new ATOM 0 HA SER A 29 -4.217 -2.451 6.896 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.524 -2.793 6.438 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.355 -2.845 8.182 1.00 0.00 H new ATOM 0 HG SER A 29 -8.157 -1.543 7.513 1.00 0.00 H new ATOM 416 N PHE A 30 -4.580 -0.962 4.898 1.00 0.00 N ATOM 417 CA PHE A 30 -4.502 -0.030 3.786 1.00 0.00 C ATOM 418 C PHE A 30 -5.826 0.713 3.599 1.00 0.00 C ATOM 419 O PHE A 30 -5.851 1.820 3.063 1.00 0.00 O ATOM 420 CB PHE A 30 -4.211 -0.855 2.531 1.00 0.00 C ATOM 421 CG PHE A 30 -3.904 -0.013 1.291 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.903 0.665 0.665 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.632 0.056 0.814 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.618 1.446 -0.487 1.00 0.00 C ATOM 425 CE2 PHE A 30 -2.347 0.837 -0.337 1.00 0.00 C ATOM 426 CZ PHE A 30 -3.346 1.516 -0.963 1.00 0.00 C ATOM 0 H PHE A 30 -4.437 -1.940 4.646 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.725 0.711 3.975 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.365 -1.513 2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.069 -1.493 2.321 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.913 0.610 1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.839 -0.483 1.311 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.411 1.984 -0.985 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.337 0.892 -0.716 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.129 2.111 -1.838 1.00 0.00 H new ATOM 436 N ASP A 31 -6.895 0.074 4.051 1.00 0.00 N ATOM 437 CA ASP A 31 -8.220 0.660 3.939 1.00 0.00 C ATOM 438 C ASP A 31 -8.378 1.757 4.994 1.00 0.00 C ATOM 439 O ASP A 31 -9.346 2.515 4.966 1.00 0.00 O ATOM 440 CB ASP A 31 -9.308 -0.388 4.181 1.00 0.00 C ATOM 441 CG ASP A 31 -9.913 -0.996 2.914 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.331 -1.902 2.299 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.048 -0.496 2.557 1.00 0.00 O ATOM 0 H ASP A 31 -6.871 -0.844 4.495 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.326 1.064 2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.889 -1.191 4.787 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.108 0.068 4.765 1.00 0.00 H new ATOM 449 N ASP A 32 -7.412 1.807 5.899 1.00 0.00 N ATOM 450 CA ASP A 32 -7.431 2.799 6.961 1.00 0.00 C ATOM 451 C ASP A 32 -6.383 3.873 6.668 1.00 0.00 C ATOM 452 O ASP A 32 -6.423 4.958 7.246 1.00 0.00 O ATOM 453 CB ASP A 32 -7.095 2.165 8.312 1.00 0.00 C ATOM 454 CG ASP A 32 -8.208 2.246 9.359 1.00 0.00 C ATOM 455 OD1 ASP A 32 -8.811 1.228 9.730 1.00 0.00 O ATOM 456 OD2 ASP A 32 -8.453 3.432 9.804 1.00 0.00 O ATOM 0 H ASP A 32 -6.611 1.176 5.919 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.432 3.229 7.004 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.843 1.117 8.152 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.204 2.649 8.712 1.00 0.00 H new ATOM 462 N LEU A 33 -5.468 3.534 5.772 1.00 0.00 N ATOM 463 CA LEU A 33 -4.410 4.456 5.396 1.00 0.00 C ATOM 464 C LEU A 33 -5.031 5.775 4.931 1.00 0.00 C ATOM 465 O LEU A 33 -6.189 5.809 4.519 1.00 0.00 O ATOM 466 CB LEU A 33 -3.483 3.815 4.361 1.00 0.00 C ATOM 467 CG LEU A 33 -2.357 2.942 4.919 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.444 2.443 3.797 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.577 3.682 6.007 1.00 0.00 C ATOM 0 H LEU A 33 -5.437 2.633 5.295 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.780 4.684 6.256 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.088 3.207 3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.037 4.608 3.761 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.804 2.064 5.385 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.652 1.825 4.220 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.026 1.853 3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.002 3.296 3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.783 3.039 6.386 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.141 4.589 5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.251 3.946 6.822 1.00 0.00 H new ATOM 481 N PRO A 34 -4.211 6.857 5.016 1.00 0.00 N ATOM 482 CA PRO A 34 -4.668 8.176 4.610 1.00 0.00 C ATOM 483 C PRO A 34 -4.720 8.292 3.085 1.00 0.00 C ATOM 484 O PRO A 34 -4.132 7.476 2.376 1.00 0.00 O ATOM 485 CB PRO A 34 -3.685 9.145 5.246 1.00 0.00 C ATOM 486 CG PRO A 34 -2.455 8.323 5.596 1.00 0.00 C ATOM 487 CD PRO A 34 -2.834 6.854 5.500 1.00 0.00 C ATOM 0 HA PRO A 34 -5.685 8.389 4.938 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.432 9.952 4.558 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.112 9.607 6.136 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.636 8.551 4.914 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.109 8.563 6.601 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.175 6.319 4.816 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.756 6.361 6.469 1.00 0.00 H new ATOM 495 N ALA A 35 -5.430 9.312 2.626 1.00 0.00 N ATOM 496 CA ALA A 35 -5.567 9.545 1.198 1.00 0.00 C ATOM 497 C ALA A 35 -4.272 10.155 0.659 1.00 0.00 C ATOM 498 O ALA A 35 -3.915 9.940 -0.499 1.00 0.00 O ATOM 499 CB ALA A 35 -6.783 10.438 0.941 1.00 0.00 C ATOM 0 H ALA A 35 -5.916 9.986 3.217 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.734 8.606 0.670 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.886 10.613 -0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.681 9.947 1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.649 11.391 1.453 1.00 0.00 H new ATOM 505 N ASP A 36 -3.602 10.903 1.523 1.00 0.00 N ATOM 506 CA ASP A 36 -2.354 11.545 1.148 1.00 0.00 C ATOM 507 C ASP A 36 -1.203 10.552 1.320 1.00 0.00 C ATOM 508 O ASP A 36 -0.035 10.938 1.287 1.00 0.00 O ATOM 509 CB ASP A 36 -2.070 12.758 2.037 1.00 0.00 C ATOM 510 CG ASP A 36 -3.088 13.894 1.926 1.00 0.00 C ATOM 511 OD1 ASP A 36 -4.229 13.689 1.487 1.00 0.00 O ATOM 512 OD2 ASP A 36 -2.663 15.047 2.318 1.00 0.00 O ATOM 0 H ASP A 36 -3.900 11.079 2.482 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.440 11.870 0.111 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.029 12.427 3.075 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.083 13.149 1.788 1.00 0.00 H new ATOM 518 N TRP A 37 -1.572 9.293 1.500 1.00 0.00 N ATOM 519 CA TRP A 37 -0.585 8.242 1.678 1.00 0.00 C ATOM 520 C TRP A 37 -0.010 7.896 0.302 1.00 0.00 C ATOM 521 O TRP A 37 1.206 7.879 0.121 1.00 0.00 O ATOM 522 CB TRP A 37 -1.193 7.033 2.392 1.00 0.00 C ATOM 523 CG TRP A 37 -0.237 5.847 2.532 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.665 5.623 3.497 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.124 4.723 1.633 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.349 4.443 3.288 1.00 0.00 N ATOM 527 CE2 TRP A 37 0.854 3.878 2.118 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.824 4.430 0.450 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.219 2.685 1.483 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.447 3.234 -0.173 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.535 2.373 0.303 1.00 0.00 C ATOM 0 H TRP A 37 -2.541 8.977 1.526 1.00 0.00 H new ATOM 0 HA TRP A 37 0.227 8.581 2.321 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.524 7.339 3.385 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.079 6.710 1.846 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.835 6.284 4.334 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.082 4.057 3.882 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.592 5.077 0.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.988 2.040 1.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.954 2.962 -1.087 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.769 1.467 -0.236 1.00 0.00 H new ATOM 542 N VAL A 38 -0.912 7.629 -0.631 1.00 0.00 N ATOM 543 CA VAL A 38 -0.510 7.285 -1.984 1.00 0.00 C ATOM 544 C VAL A 38 0.668 6.310 -1.929 1.00 0.00 C ATOM 545 O VAL A 38 0.952 5.733 -0.880 1.00 0.00 O ATOM 546 CB VAL A 38 -0.197 8.556 -2.776 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.451 9.415 -2.953 1.00 0.00 C ATOM 548 CG2 VAL A 38 0.925 9.355 -2.109 1.00 0.00 C ATOM 0 H VAL A 38 -1.920 7.644 -0.476 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.323 6.783 -2.508 1.00 0.00 H new ATOM 0 HB VAL A 38 0.147 8.257 -3.766 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.201 10.312 -3.519 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.209 8.846 -3.491 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.838 9.700 -1.975 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.128 10.253 -2.692 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.621 9.637 -1.101 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.826 8.744 -2.058 1.00 0.00 H new ATOM 558 N CYS A 39 1.321 6.156 -3.071 1.00 0.00 N ATOM 559 CA CYS A 39 2.461 5.260 -3.166 1.00 0.00 C ATOM 560 C CYS A 39 3.738 6.094 -3.046 1.00 0.00 C ATOM 561 O CYS A 39 4.088 6.837 -3.962 1.00 0.00 O ATOM 562 CB CYS A 39 2.433 4.444 -4.460 1.00 0.00 C ATOM 563 SG CYS A 39 3.982 3.545 -4.834 1.00 0.00 S ATOM 0 H CYS A 39 1.083 6.637 -3.939 1.00 0.00 H new ATOM 0 HA CYS A 39 2.424 4.533 -2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.617 3.724 -4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.208 5.113 -5.290 1.00 0.00 H new ATOM 0 HG CYS A 39 4.307 2.800 -3.819 1.00 0.00 H new ATOM 568 N PRO A 40 4.418 5.939 -1.878 1.00 0.00 N ATOM 569 CA PRO A 40 5.649 6.669 -1.626 1.00 0.00 C ATOM 570 C PRO A 40 6.812 6.074 -2.421 1.00 0.00 C ATOM 571 O PRO A 40 7.892 5.852 -1.876 1.00 0.00 O ATOM 572 CB PRO A 40 5.854 6.587 -0.122 1.00 0.00 C ATOM 573 CG PRO A 40 4.991 5.429 0.354 1.00 0.00 C ATOM 574 CD PRO A 40 4.034 5.069 -0.771 1.00 0.00 C ATOM 0 HA PRO A 40 5.596 7.708 -1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.903 6.418 0.120 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.561 7.518 0.363 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.612 4.572 0.616 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.438 5.708 1.251 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.123 4.018 -1.045 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.998 5.236 -0.478 1.00 0.00 H new ATOM 582 N VAL A 41 6.551 5.832 -3.698 1.00 0.00 N ATOM 583 CA VAL A 41 7.563 5.266 -4.574 1.00 0.00 C ATOM 584 C VAL A 41 7.471 5.931 -5.948 1.00 0.00 C ATOM 585 O VAL A 41 8.486 6.319 -6.524 1.00 0.00 O ATOM 586 CB VAL A 41 7.412 3.745 -4.634 1.00 0.00 C ATOM 587 CG1 VAL A 41 8.492 3.122 -5.521 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.436 3.135 -3.231 1.00 0.00 C ATOM 0 H VAL A 41 5.654 6.018 -4.146 1.00 0.00 H new ATOM 0 HA VAL A 41 8.561 5.464 -4.183 1.00 0.00 H new ATOM 0 HB VAL A 41 6.442 3.522 -5.079 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.362 2.040 -5.547 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.408 3.522 -6.532 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.476 3.360 -5.117 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.327 2.053 -3.303 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.383 3.373 -2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.615 3.544 -2.642 1.00 0.00 H new ATOM 598 N CYS A 42 6.243 6.043 -6.435 1.00 0.00 N ATOM 599 CA CYS A 42 6.005 6.654 -7.731 1.00 0.00 C ATOM 600 C CYS A 42 5.123 7.888 -7.526 1.00 0.00 C ATOM 601 O CYS A 42 5.423 8.963 -8.043 1.00 0.00 O ATOM 602 CB CYS A 42 5.382 5.665 -8.718 1.00 0.00 C ATOM 603 SG CYS A 42 3.616 5.290 -8.416 1.00 0.00 S ATOM 0 H CYS A 42 5.403 5.721 -5.955 1.00 0.00 H new ATOM 0 HA CYS A 42 6.955 6.956 -8.173 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.487 6.065 -9.727 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.948 4.734 -8.684 1.00 0.00 H new ATOM 0 HG CYS A 42 3.032 5.013 -9.544 1.00 0.00 H new ATOM 608 N GLY A 43 4.053 7.691 -6.770 1.00 0.00 N ATOM 609 CA GLY A 43 3.125 8.774 -6.490 1.00 0.00 C ATOM 610 C GLY A 43 1.678 8.278 -6.525 1.00 0.00 C ATOM 611 O GLY A 43 0.847 8.723 -5.734 1.00 0.00 O ATOM 0 H GLY A 43 3.808 6.798 -6.343 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.343 9.201 -5.511 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.258 9.570 -7.222 1.00 0.00 H new ATOM 615 N ALA A 44 1.420 7.364 -7.449 1.00 0.00 N ATOM 616 CA ALA A 44 0.088 6.804 -7.597 1.00 0.00 C ATOM 617 C ALA A 44 -0.629 6.840 -6.245 1.00 0.00 C ATOM 618 O ALA A 44 -0.011 6.617 -5.205 1.00 0.00 O ATOM 619 CB ALA A 44 0.190 5.387 -8.165 1.00 0.00 C ATOM 0 H ALA A 44 2.112 6.997 -8.103 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.501 7.395 -8.299 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.810 4.967 -8.276 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.680 5.419 -9.138 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.772 4.764 -7.486 1.00 0.00 H new ATOM 625 N PRO A 45 -1.956 7.131 -6.306 1.00 0.00 N ATOM 626 CA PRO A 45 -2.763 7.199 -5.100 1.00 0.00 C ATOM 627 C PRO A 45 -3.059 5.799 -4.558 1.00 0.00 C ATOM 628 O PRO A 45 -2.904 4.809 -5.270 1.00 0.00 O ATOM 629 CB PRO A 45 -4.017 7.955 -5.508 1.00 0.00 C ATOM 630 CG PRO A 45 -4.077 7.876 -7.025 1.00 0.00 C ATOM 631 CD PRO A 45 -2.720 7.401 -7.520 1.00 0.00 C ATOM 0 HA PRO A 45 -2.254 7.709 -4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.905 7.510 -5.058 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.975 8.991 -5.172 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.861 7.188 -7.341 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -4.318 8.851 -7.449 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.814 6.506 -8.136 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.234 8.160 -8.133 1.00 0.00 H new ATOM 639 N LYS A 46 -3.479 5.762 -3.302 1.00 0.00 N ATOM 640 CA LYS A 46 -3.798 4.500 -2.656 1.00 0.00 C ATOM 641 C LYS A 46 -4.960 3.834 -3.395 1.00 0.00 C ATOM 642 O LYS A 46 -5.190 2.635 -3.245 1.00 0.00 O ATOM 643 CB LYS A 46 -4.058 4.713 -1.164 1.00 0.00 C ATOM 644 CG LYS A 46 -5.496 5.175 -0.918 1.00 0.00 C ATOM 645 CD LYS A 46 -5.773 5.336 0.578 1.00 0.00 C ATOM 646 CE LYS A 46 -7.110 4.698 0.960 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.952 3.240 1.155 1.00 0.00 N ATOM 0 H LYS A 46 -3.606 6.586 -2.714 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.950 3.817 -2.713 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.873 3.785 -0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.362 5.455 -0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.669 6.123 -1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.192 4.452 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.969 4.875 1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.784 6.395 0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.489 5.154 1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.847 4.889 0.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.846 2.760 0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.200 2.886 0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.698 3.048 2.145 1.00 0.00 H new ATOM 660 N SER A 47 -5.663 4.641 -4.176 1.00 0.00 N ATOM 661 CA SER A 47 -6.796 4.144 -4.938 1.00 0.00 C ATOM 662 C SER A 47 -6.305 3.325 -6.133 1.00 0.00 C ATOM 663 O SER A 47 -7.098 2.677 -6.814 1.00 0.00 O ATOM 664 CB SER A 47 -7.687 5.294 -5.414 1.00 0.00 C ATOM 665 OG SER A 47 -9.064 4.930 -5.434 1.00 0.00 O ATOM 0 H SER A 47 -5.470 5.635 -4.298 1.00 0.00 H new ATOM 0 HA SER A 47 -7.391 3.504 -4.287 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.549 6.154 -4.759 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.379 5.601 -6.413 1.00 0.00 H new ATOM 0 HG SER A 47 -9.599 5.691 -5.742 1.00 0.00 H new ATOM 671 N GLU A 48 -4.999 3.380 -6.351 1.00 0.00 N ATOM 672 CA GLU A 48 -4.392 2.651 -7.451 1.00 0.00 C ATOM 673 C GLU A 48 -3.608 1.448 -6.923 1.00 0.00 C ATOM 674 O GLU A 48 -2.573 1.084 -7.479 1.00 0.00 O ATOM 675 CB GLU A 48 -3.495 3.566 -8.287 1.00 0.00 C ATOM 676 CG GLU A 48 -4.300 4.716 -8.896 1.00 0.00 C ATOM 677 CD GLU A 48 -3.575 5.312 -10.104 1.00 0.00 C ATOM 678 OE1 GLU A 48 -3.472 6.542 -10.220 1.00 0.00 O ATOM 679 OE2 GLU A 48 -3.110 4.448 -10.942 1.00 0.00 O ATOM 0 H GLU A 48 -4.344 3.919 -5.784 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.187 2.285 -8.100 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.696 3.967 -7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.020 2.989 -9.081 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.283 4.356 -9.199 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.461 5.490 -8.145 1.00 0.00 H new ATOM 687 N PHE A 49 -4.132 0.863 -5.856 1.00 0.00 N ATOM 688 CA PHE A 49 -3.494 -0.291 -5.246 1.00 0.00 C ATOM 689 C PHE A 49 -4.400 -1.522 -5.323 1.00 0.00 C ATOM 690 O PHE A 49 -5.570 -1.460 -4.952 1.00 0.00 O ATOM 691 CB PHE A 49 -3.250 0.056 -3.776 1.00 0.00 C ATOM 692 CG PHE A 49 -1.893 0.708 -3.508 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.697 2.021 -3.807 1.00 0.00 C ATOM 694 CD2 PHE A 49 -0.881 -0.025 -2.970 1.00 0.00 C ATOM 695 CE1 PHE A 49 -0.437 2.626 -3.558 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.380 0.580 -2.721 1.00 0.00 C ATOM 697 CZ PHE A 49 0.575 1.893 -3.020 1.00 0.00 C ATOM 0 H PHE A 49 -4.991 1.167 -5.398 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.566 -0.522 -5.769 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.038 0.728 -3.436 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.328 -0.854 -3.181 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.500 2.603 -4.234 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.036 -1.067 -2.732 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -0.282 3.668 -3.796 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.184 -0.002 -2.295 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.533 2.353 -2.830 1.00 0.00 H new ATOM 707 N GLU A 50 -3.823 -2.612 -5.808 1.00 0.00 N ATOM 708 CA GLU A 50 -4.563 -3.856 -5.938 1.00 0.00 C ATOM 709 C GLU A 50 -4.018 -4.902 -4.964 1.00 0.00 C ATOM 710 O GLU A 50 -2.865 -4.823 -4.542 1.00 0.00 O ATOM 711 CB GLU A 50 -4.519 -4.372 -7.378 1.00 0.00 C ATOM 712 CG GLU A 50 -5.855 -5.001 -7.776 1.00 0.00 C ATOM 713 CD GLU A 50 -5.646 -6.378 -8.409 1.00 0.00 C ATOM 714 OE1 GLU A 50 -5.887 -6.550 -9.613 1.00 0.00 O ATOM 715 OE2 GLU A 50 -5.216 -7.289 -7.603 1.00 0.00 O ATOM 0 H GLU A 50 -2.852 -2.659 -6.116 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.606 -3.663 -5.687 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.283 -3.551 -8.055 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.722 -5.108 -7.480 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.493 -5.094 -6.897 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.373 -4.349 -8.479 1.00 0.00 H new ATOM 723 N ALA A 51 -4.874 -5.859 -4.634 1.00 0.00 N ATOM 724 CA ALA A 51 -4.493 -6.920 -3.718 1.00 0.00 C ATOM 725 C ALA A 51 -3.965 -8.114 -4.516 1.00 0.00 C ATOM 726 O ALA A 51 -4.736 -8.827 -5.156 1.00 0.00 O ATOM 727 CB ALA A 51 -5.690 -7.290 -2.839 1.00 0.00 C ATOM 0 H ALA A 51 -5.830 -5.921 -4.985 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.693 -6.586 -3.057 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.404 -8.086 -2.152 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -6.008 -6.416 -2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.512 -7.632 -3.468 1.00 0.00 H new ATOM 733 N ALA A 52 -2.654 -8.294 -4.453 1.00 0.00 N ATOM 734 CA ALA A 52 -2.014 -9.388 -5.163 1.00 0.00 C ATOM 735 C ALA A 52 -0.647 -9.668 -4.535 1.00 0.00 C ATOM 736 O ALA A 52 -0.035 -8.775 -3.949 1.00 0.00 O ATOM 737 CB ALA A 52 -1.912 -9.043 -6.650 1.00 0.00 C ATOM 0 H ALA A 52 -2.017 -7.700 -3.921 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.608 -10.298 -5.080 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.432 -9.864 -7.182 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.911 -8.883 -7.056 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.321 -8.136 -6.773 1.00 0.00 H new