USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 Single : A 1 ALA N :NH3+ 138:sc= 0.00406 (180deg=0) USER MOD Single : A 16 SER OG : rot 170:sc= -0.513 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.415 -0.138 4.580 1.00 0.00 N ATOM 2 CA ALA A 1 -6.655 -1.395 4.804 1.00 0.00 C ATOM 3 C ALA A 1 -6.915 -2.399 3.686 1.00 0.00 C ATOM 4 O ALA A 1 -8.062 -2.588 3.269 1.00 0.00 O ATOM 5 CB ALA A 1 -7.022 -1.999 6.151 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.822 0.187 5.480 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.776 0.592 4.205 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.180 -0.312 3.897 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.592 -1.154 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.458 -2.919 6.303 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.782 -1.291 6.945 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.089 -2.220 6.172 1.00 0.00 H new ATOM 13 N GLY A 2 -5.839 -3.034 3.211 1.00 0.00 N ATOM 14 CA GLY A 2 -5.949 -4.018 2.143 1.00 0.00 C ATOM 15 C GLY A 2 -5.462 -3.483 0.811 1.00 0.00 C ATOM 16 O GLY A 2 -4.566 -4.067 0.193 1.00 0.00 O ATOM 0 H GLY A 2 -4.889 -2.882 3.550 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.372 -4.904 2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.989 -4.331 2.047 1.00 0.00 H new ATOM 20 N GLU A 3 -6.058 -2.370 0.372 1.00 0.00 N ATOM 21 CA GLU A 3 -5.695 -1.735 -0.899 1.00 0.00 C ATOM 22 C GLU A 3 -5.423 -0.241 -0.712 1.00 0.00 C ATOM 23 O GLU A 3 -5.998 0.395 0.176 1.00 0.00 O ATOM 24 CB GLU A 3 -6.787 -1.962 -1.968 1.00 0.00 C ATOM 25 CG GLU A 3 -8.213 -1.611 -1.535 1.00 0.00 C ATOM 26 CD GLU A 3 -9.234 -1.860 -2.628 1.00 0.00 C ATOM 27 OE1 GLU A 3 -9.763 -2.990 -2.699 1.00 0.00 O ATOM 28 OE2 GLU A 3 -9.505 -0.927 -3.411 1.00 0.00 O ATOM 0 H GLU A 3 -6.798 -1.888 0.882 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.776 -2.204 -1.250 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.537 -1.371 -2.849 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.764 -3.009 -2.269 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.477 -2.199 -0.656 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.251 -0.562 -1.240 1.00 0.00 H new ATOM 35 N CYS A 4 -4.543 0.305 -1.561 1.00 0.00 N ATOM 36 CA CYS A 4 -4.178 1.723 -1.510 1.00 0.00 C ATOM 37 C CYS A 4 -5.048 2.552 -2.451 1.00 0.00 C ATOM 38 O CYS A 4 -5.497 2.059 -3.491 1.00 0.00 O ATOM 39 CB CYS A 4 -2.705 1.906 -1.876 1.00 0.00 C ATOM 40 SG CYS A 4 -1.541 1.164 -0.687 1.00 0.00 S ATOM 0 H CYS A 4 -4.069 -0.220 -2.296 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.343 2.072 -0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.530 1.469 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.493 2.972 -1.958 1.00 0.00 H new ATOM 46 N VAL A 5 -5.276 3.814 -2.074 1.00 0.00 N ATOM 47 CA VAL A 5 -6.088 4.736 -2.872 1.00 0.00 C ATOM 48 C VAL A 5 -5.203 5.860 -3.429 1.00 0.00 C ATOM 49 O VAL A 5 -4.752 6.737 -2.686 1.00 0.00 O ATOM 50 CB VAL A 5 -7.275 5.344 -2.056 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.311 5.988 -2.976 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.951 4.290 -1.179 1.00 0.00 C ATOM 0 H VAL A 5 -4.907 4.222 -1.215 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.521 4.163 -3.692 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.852 6.114 -1.411 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.123 6.401 -2.377 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.841 6.787 -3.550 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.709 5.237 -3.658 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.771 4.748 -0.626 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.340 3.489 -1.807 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.225 3.880 -0.477 1.00 0.00 H new ATOM 62 N ARG A 6 -4.955 5.809 -4.754 1.00 0.00 N ATOM 63 CA ARG A 6 -4.122 6.803 -5.482 1.00 0.00 C ATOM 64 C ARG A 6 -2.703 6.939 -4.888 1.00 0.00 C ATOM 65 O ARG A 6 -2.054 7.986 -5.018 1.00 0.00 O ATOM 66 CB ARG A 6 -4.823 8.178 -5.540 1.00 0.00 C ATOM 67 CG ARG A 6 -6.036 8.211 -6.463 1.00 0.00 C ATOM 68 CD ARG A 6 -6.633 9.609 -6.562 1.00 0.00 C ATOM 69 NE ARG A 6 -5.811 10.509 -7.383 1.00 0.00 N ATOM 70 CZ ARG A 6 -6.180 11.738 -7.772 1.00 0.00 C ATOM 71 NH1 ARG A 6 -7.363 12.245 -7.429 1.00 0.00 N ATOM 72 NH2 ARG A 6 -5.355 12.464 -8.514 1.00 0.00 N ATOM 0 H ARG A 6 -5.327 5.075 -5.357 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.006 6.426 -6.498 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.136 8.459 -4.534 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.105 8.928 -5.872 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.746 7.868 -7.456 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.792 7.518 -6.094 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.634 9.545 -6.988 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.739 10.028 -5.561 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.894 10.175 -7.678 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.007 11.696 -6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.624 13.182 -7.735 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.447 12.087 -8.785 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.628 13.400 -8.814 1.00 0.00 H new ATOM 86 N GLY A 7 -2.225 5.857 -4.261 1.00 0.00 N ATOM 87 CA GLY A 7 -0.896 5.845 -3.656 1.00 0.00 C ATOM 88 C GLY A 7 -0.892 6.235 -2.184 1.00 0.00 C ATOM 89 O GLY A 7 0.164 6.562 -1.634 1.00 0.00 O ATOM 0 H GLY A 7 -2.741 4.983 -4.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.468 4.848 -3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.249 6.529 -4.206 1.00 0.00 H new ATOM 93 N ARG A 8 -2.071 6.199 -1.548 1.00 0.00 N ATOM 94 CA ARG A 8 -2.208 6.546 -0.131 1.00 0.00 C ATOM 95 C ARG A 8 -3.041 5.500 0.605 1.00 0.00 C ATOM 96 O ARG A 8 -4.172 5.205 0.206 1.00 0.00 O ATOM 97 CB ARG A 8 -2.843 7.933 0.029 1.00 0.00 C ATOM 98 CG ARG A 8 -1.908 9.083 -0.319 1.00 0.00 C ATOM 99 CD ARG A 8 -2.579 10.431 -0.110 1.00 0.00 C ATOM 100 NE ARG A 8 -1.678 11.547 -0.419 1.00 0.00 N ATOM 101 CZ ARG A 8 -1.925 12.831 -0.123 1.00 0.00 C ATOM 102 NH1 ARG A 8 -3.049 13.193 0.494 1.00 0.00 N ATOM 103 NH2 ARG A 8 -1.038 13.761 -0.451 1.00 0.00 N ATOM 0 H ARG A 8 -2.947 5.931 -1.997 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.210 6.567 0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.728 7.992 -0.605 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.180 8.051 1.059 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.011 9.023 0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.588 8.992 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.466 10.496 -0.740 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.916 10.512 0.924 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.801 11.330 -0.893 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.740 12.488 0.750 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.218 14.175 0.711 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.174 13.497 -0.925 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.220 14.740 -0.229 1.00 0.00 H new ATOM 117 N CYS A 9 -2.465 4.942 1.677 1.00 0.00 N ATOM 118 CA CYS A 9 -3.137 3.921 2.481 1.00 0.00 C ATOM 119 C CYS A 9 -2.998 4.223 3.984 1.00 0.00 C ATOM 120 O CYS A 9 -1.875 4.288 4.495 1.00 0.00 O ATOM 121 CB CYS A 9 -2.558 2.536 2.168 1.00 0.00 C ATOM 122 SG CYS A 9 -3.453 1.155 2.950 1.00 0.00 S ATOM 0 H CYS A 9 -1.530 5.184 2.007 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.197 3.931 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.560 2.390 1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.517 2.509 2.491 1.00 0.00 H new ATOM 128 N PRO A 10 -4.136 4.428 4.721 1.00 0.00 N ATOM 129 CA PRO A 10 -4.100 4.716 6.167 1.00 0.00 C ATOM 130 C PRO A 10 -3.918 3.446 7.025 1.00 0.00 C ATOM 131 O PRO A 10 -3.487 2.407 6.517 1.00 0.00 O ATOM 132 CB PRO A 10 -5.465 5.376 6.407 1.00 0.00 C ATOM 133 CG PRO A 10 -6.378 4.740 5.419 1.00 0.00 C ATOM 134 CD PRO A 10 -5.537 4.422 4.206 1.00 0.00 C ATOM 0 HA PRO A 10 -3.254 5.341 6.452 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.810 5.210 7.428 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.413 6.455 6.260 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.825 3.835 5.830 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.197 5.411 5.159 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.801 3.454 3.781 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.676 5.164 3.420 1.00 0.00 H new ATOM 142 N GLY A 11 -4.250 3.549 8.321 1.00 0.00 N ATOM 143 CA GLY A 11 -4.122 2.421 9.235 1.00 0.00 C ATOM 144 C GLY A 11 -2.804 2.415 9.991 1.00 0.00 C ATOM 145 O GLY A 11 -2.739 1.936 11.127 1.00 0.00 O ATOM 0 H GLY A 11 -4.607 4.402 8.751 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.944 2.445 9.950 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.216 1.492 8.672 1.00 0.00 H new ATOM 149 N GLY A 12 -1.756 2.948 9.352 1.00 0.00 N ATOM 150 CA GLY A 12 -0.434 2.999 9.963 1.00 0.00 C ATOM 151 C GLY A 12 0.474 1.875 9.493 1.00 0.00 C ATOM 152 O GLY A 12 1.183 1.268 10.302 1.00 0.00 O ATOM 0 H GLY A 12 -1.803 3.348 8.415 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.032 3.957 9.732 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.537 2.948 11.047 1.00 0.00 H new ATOM 156 N LEU A 13 0.445 1.601 8.182 1.00 0.00 N ATOM 157 CA LEU A 13 1.264 0.546 7.580 1.00 0.00 C ATOM 158 C LEU A 13 1.934 1.045 6.285 1.00 0.00 C ATOM 159 O LEU A 13 1.925 2.250 6.009 1.00 0.00 O ATOM 160 CB LEU A 13 0.429 -0.745 7.349 1.00 0.00 C ATOM 161 CG LEU A 13 -0.912 -0.599 6.604 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.294 -1.925 5.967 1.00 0.00 C ATOM 163 CD2 LEU A 13 -2.022 -0.142 7.546 1.00 0.00 C ATOM 0 H LEU A 13 -0.143 2.101 7.515 1.00 0.00 H new ATOM 0 HA LEU A 13 2.062 0.288 8.277 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.047 -1.451 6.794 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.227 -1.194 8.322 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.789 0.159 5.830 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.243 -1.816 5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.520 -2.226 5.260 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.393 -2.686 6.742 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.955 -0.048 6.990 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.147 -0.874 8.344 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.758 0.824 7.978 1.00 0.00 H new ATOM 175 N CYS A 14 2.515 0.123 5.500 1.00 0.00 N ATOM 176 CA CYS A 14 3.210 0.482 4.262 1.00 0.00 C ATOM 177 C CYS A 14 2.344 0.216 3.032 1.00 0.00 C ATOM 178 O CYS A 14 1.385 -0.557 3.093 1.00 0.00 O ATOM 179 CB CYS A 14 4.526 -0.296 4.156 1.00 0.00 C ATOM 180 SG CYS A 14 5.673 -0.017 5.546 1.00 0.00 S ATOM 0 H CYS A 14 2.515 -0.876 5.705 1.00 0.00 H new ATOM 0 HA CYS A 14 3.421 1.551 4.295 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.302 -1.361 4.093 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.025 -0.020 3.227 1.00 0.00 H new ATOM 186 N CYS A 15 2.697 0.871 1.918 1.00 0.00 N ATOM 187 CA CYS A 15 1.972 0.723 0.658 1.00 0.00 C ATOM 188 C CYS A 15 2.929 0.393 -0.485 1.00 0.00 C ATOM 189 O CYS A 15 3.935 1.080 -0.681 1.00 0.00 O ATOM 190 CB CYS A 15 1.195 2.007 0.342 1.00 0.00 C ATOM 191 SG CYS A 15 0.252 1.953 -1.220 1.00 0.00 S ATOM 0 H CYS A 15 3.488 1.513 1.869 1.00 0.00 H new ATOM 0 HA CYS A 15 1.268 -0.102 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.506 2.211 1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.896 2.840 0.300 1.00 0.00 H new ATOM 197 N SER A 16 2.600 -0.670 -1.229 1.00 0.00 N ATOM 198 CA SER A 16 3.404 -1.108 -2.370 1.00 0.00 C ATOM 199 C SER A 16 2.922 -0.445 -3.658 1.00 0.00 C ATOM 200 O SER A 16 1.714 -0.219 -3.832 1.00 0.00 O ATOM 201 CB SER A 16 3.354 -2.633 -2.507 1.00 0.00 C ATOM 202 OG SER A 16 2.018 -3.102 -2.558 1.00 0.00 O ATOM 0 H SER A 16 1.775 -1.245 -1.057 1.00 0.00 H new ATOM 0 HA SER A 16 4.437 -0.807 -2.194 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.883 -2.937 -3.410 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.871 -3.093 -1.665 1.00 0.00 H new ATOM 0 HG SER A 16 2.013 -4.050 -2.805 1.00 0.00 H new ATOM 208 N LYS A 17 3.880 -0.172 -4.565 1.00 0.00 N ATOM 209 CA LYS A 17 3.626 0.494 -5.863 1.00 0.00 C ATOM 210 C LYS A 17 2.536 -0.185 -6.708 1.00 0.00 C ATOM 211 O LYS A 17 1.970 0.443 -7.607 1.00 0.00 O ATOM 212 CB LYS A 17 4.922 0.572 -6.677 1.00 0.00 C ATOM 213 CG LYS A 17 5.913 1.604 -6.158 1.00 0.00 C ATOM 214 CD LYS A 17 7.174 1.645 -7.010 1.00 0.00 C ATOM 215 CE LYS A 17 8.163 2.685 -6.504 1.00 0.00 C ATOM 216 NZ LYS A 17 8.834 2.259 -5.243 1.00 0.00 N ATOM 0 H LYS A 17 4.861 -0.409 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 17 3.260 1.492 -5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.399 -0.408 -6.677 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.676 0.807 -7.713 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.445 2.588 -6.152 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.177 1.370 -5.127 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.646 0.663 -7.008 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.908 1.869 -8.043 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.916 2.870 -7.270 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.642 3.627 -6.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.498 2.998 -4.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.119 2.108 -4.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.354 1.374 -5.408 1.00 0.00 H new ATOM 230 N PHE A 18 2.250 -1.463 -6.416 1.00 0.00 N ATOM 231 CA PHE A 18 1.217 -2.222 -7.134 1.00 0.00 C ATOM 232 C PHE A 18 -0.194 -1.823 -6.668 1.00 0.00 C ATOM 233 O PHE A 18 -1.196 -2.274 -7.235 1.00 0.00 O ATOM 234 CB PHE A 18 1.425 -3.728 -6.925 1.00 0.00 C ATOM 235 CG PHE A 18 2.638 -4.277 -7.625 1.00 0.00 C ATOM 236 CD1 PHE A 18 3.866 -4.316 -6.985 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.547 -4.756 -8.923 1.00 0.00 C ATOM 238 CE1 PHE A 18 4.982 -4.821 -7.625 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.660 -5.262 -9.568 1.00 0.00 C ATOM 240 CZ PHE A 18 4.879 -5.295 -8.919 1.00 0.00 C ATOM 0 H PHE A 18 2.723 -1.994 -5.684 1.00 0.00 H new ATOM 0 HA PHE A 18 1.307 -1.987 -8.195 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.512 -3.928 -5.857 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.542 -4.260 -7.278 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.952 -3.947 -5.974 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.597 -4.734 -9.435 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.933 -4.845 -7.114 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.577 -5.632 -10.579 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.749 -5.690 -9.422 1.00 0.00 H new ATOM 250 N GLY A 19 -0.247 -0.964 -5.637 1.00 0.00 N ATOM 251 CA GLY A 19 -1.511 -0.502 -5.083 1.00 0.00 C ATOM 252 C GLY A 19 -2.004 -1.394 -3.961 1.00 0.00 C ATOM 253 O GLY A 19 -3.184 -1.753 -3.925 1.00 0.00 O ATOM 0 H GLY A 19 0.578 -0.580 -5.176 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.392 0.516 -4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.261 -0.467 -5.873 1.00 0.00 H new ATOM 257 N PHE A 20 -1.091 -1.751 -3.045 1.00 0.00 N ATOM 258 CA PHE A 20 -1.434 -2.628 -1.919 1.00 0.00 C ATOM 259 C PHE A 20 -0.870 -2.099 -0.597 1.00 0.00 C ATOM 260 O PHE A 20 0.042 -1.269 -0.590 1.00 0.00 O ATOM 261 CB PHE A 20 -0.911 -4.049 -2.184 1.00 0.00 C ATOM 262 CG PHE A 20 -1.795 -5.132 -1.634 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.801 -5.683 -2.412 1.00 0.00 C ATOM 264 CD2 PHE A 20 -1.621 -5.600 -0.342 1.00 0.00 C ATOM 265 CE1 PHE A 20 -3.616 -6.681 -1.910 1.00 0.00 C ATOM 266 CE2 PHE A 20 -2.432 -6.597 0.165 1.00 0.00 C ATOM 267 CZ PHE A 20 -3.432 -7.137 -0.620 1.00 0.00 C ATOM 0 H PHE A 20 -0.117 -1.448 -3.062 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.520 -2.649 -1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.803 -4.192 -3.259 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.083 -4.148 -1.748 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.950 -5.329 -3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.842 -5.180 0.277 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.396 -7.103 -2.527 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.284 -6.954 1.174 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.069 -7.915 -0.225 1.00 0.00 H new ATOM 277 N CYS A 21 -1.433 -2.588 0.515 1.00 0.00 N ATOM 278 CA CYS A 21 -1.007 -2.187 1.855 1.00 0.00 C ATOM 279 C CYS A 21 -0.440 -3.383 2.622 1.00 0.00 C ATOM 280 O CYS A 21 -0.821 -4.528 2.360 1.00 0.00 O ATOM 281 CB CYS A 21 -2.185 -1.582 2.623 1.00 0.00 C ATOM 282 SG CYS A 21 -3.170 -0.387 1.661 1.00 0.00 S ATOM 0 H CYS A 21 -2.192 -3.269 0.508 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.223 -1.436 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.838 -2.388 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.806 -1.087 3.517 1.00 0.00 H new ATOM 288 N GLY A 22 0.470 -3.110 3.571 1.00 0.00 N ATOM 289 CA GLY A 22 1.078 -4.174 4.358 1.00 0.00 C ATOM 290 C GLY A 22 2.161 -3.668 5.291 1.00 0.00 C ATOM 291 O GLY A 22 2.703 -2.578 5.084 1.00 0.00 O ATOM 0 H GLY A 22 0.792 -2.171 3.804 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.306 -4.674 4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.503 -4.920 3.686 1.00 0.00 H new ATOM 295 N SER A 23 2.478 -4.469 6.311 1.00 0.00 N ATOM 296 CA SER A 23 3.499 -4.112 7.294 1.00 0.00 C ATOM 297 C SER A 23 4.680 -5.078 7.232 1.00 0.00 C ATOM 298 O SER A 23 4.498 -6.278 7.005 1.00 0.00 O ATOM 299 CB SER A 23 2.896 -4.106 8.703 1.00 0.00 C ATOM 300 OG SER A 23 3.796 -3.547 9.646 1.00 0.00 O ATOM 0 H SER A 23 2.038 -5.374 6.477 1.00 0.00 H new ATOM 0 HA SER A 23 3.864 -3.112 7.058 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.967 -3.536 8.701 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.644 -5.125 8.997 1.00 0.00 H new ATOM 0 HG SER A 23 3.384 -3.554 10.535 1.00 0.00 H new ATOM 306 N GLY A 24 5.885 -4.535 7.435 1.00 0.00 N ATOM 307 CA GLY A 24 7.098 -5.341 7.408 1.00 0.00 C ATOM 308 C GLY A 24 7.827 -5.274 6.065 1.00 0.00 C ATOM 309 O GLY A 24 7.370 -4.566 5.163 1.00 0.00 O ATOM 0 H GLY A 24 6.040 -3.544 7.619 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.770 -5.004 8.198 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.844 -6.378 7.627 1.00 0.00 H new ATOM 313 N PRO A 25 8.972 -6.006 5.893 1.00 0.00 N ATOM 314 CA PRO A 25 9.744 -6.008 4.637 1.00 0.00 C ATOM 315 C PRO A 25 9.116 -6.914 3.564 1.00 0.00 C ATOM 316 O PRO A 25 9.701 -7.921 3.143 1.00 0.00 O ATOM 317 CB PRO A 25 11.137 -6.527 5.064 1.00 0.00 C ATOM 318 CG PRO A 25 11.074 -6.721 6.548 1.00 0.00 C ATOM 319 CD PRO A 25 9.622 -6.872 6.893 1.00 0.00 C ATOM 0 HA PRO A 25 9.777 -5.021 4.177 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.375 -7.463 4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.917 -5.814 4.797 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.639 -7.603 6.849 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.511 -5.870 7.070 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.290 -7.907 6.812 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.410 -6.548 7.912 1.00 0.00 H new ATOM 327 N ALA A 26 7.909 -6.532 3.131 1.00 0.00 N ATOM 328 CA ALA A 26 7.163 -7.274 2.110 1.00 0.00 C ATOM 329 C ALA A 26 6.483 -6.305 1.150 1.00 0.00 C ATOM 330 O ALA A 26 6.560 -6.467 -0.071 1.00 0.00 O ATOM 331 CB ALA A 26 6.138 -8.206 2.754 1.00 0.00 C ATOM 0 H ALA A 26 7.424 -5.704 3.477 1.00 0.00 H new ATOM 0 HA ALA A 26 7.865 -7.888 1.546 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.597 -8.745 1.976 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.650 -8.919 3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.434 -7.620 3.345 1.00 0.00 H new ATOM 337 N TYR A 27 5.819 -5.299 1.726 1.00 0.00 N ATOM 338 CA TYR A 27 5.133 -4.262 0.960 1.00 0.00 C ATOM 339 C TYR A 27 5.803 -2.907 1.196 1.00 0.00 C ATOM 340 O TYR A 27 5.446 -1.907 0.561 1.00 0.00 O ATOM 341 CB TYR A 27 3.650 -4.195 1.352 1.00 0.00 C ATOM 342 CG TYR A 27 2.861 -5.435 0.988 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.723 -6.481 1.891 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.260 -5.558 -0.257 1.00 0.00 C ATOM 345 CE1 TYR A 27 2.006 -7.616 1.563 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.540 -6.690 -0.593 1.00 0.00 C ATOM 347 CZ TYR A 27 1.417 -7.715 0.320 1.00 0.00 C ATOM 348 OH TYR A 27 0.702 -8.844 -0.011 1.00 0.00 O ATOM 0 H TYR A 27 5.744 -5.183 2.737 1.00 0.00 H new ATOM 0 HA TYR A 27 5.199 -4.511 -0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.576 -4.032 2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.195 -3.332 0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.183 -6.406 2.865 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.356 -4.757 -0.975 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.907 -8.421 2.276 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.077 -6.770 -1.565 1.00 0.00 H new ATOM 0 HH TYR A 27 0.351 -8.754 -0.922 1.00 0.00 H new ATOM 358 N CYS A 28 6.784 -2.892 2.112 1.00 0.00 N ATOM 359 CA CYS A 28 7.514 -1.678 2.457 1.00 0.00 C ATOM 360 C CYS A 28 8.856 -1.605 1.726 1.00 0.00 C ATOM 361 O CYS A 28 9.241 -0.540 1.233 1.00 0.00 O ATOM 362 CB CYS A 28 7.731 -1.603 3.971 1.00 0.00 C ATOM 363 SG CYS A 28 7.504 0.066 4.669 1.00 0.00 S ATOM 0 H CYS A 28 7.086 -3.719 2.627 1.00 0.00 H new ATOM 0 HA CYS A 28 6.914 -0.825 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.040 -2.288 4.461 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.739 -1.948 4.201 1.00 0.00 H new ATOM 369 N GLY A 29 9.560 -2.744 1.663 1.00 0.00 N ATOM 370 CA GLY A 29 10.851 -2.803 0.994 1.00 0.00 C ATOM 371 C GLY A 29 11.130 -4.163 0.387 1.00 0.00 C ATOM 372 O GLY A 29 10.698 -4.446 -0.736 1.00 0.00 O ATOM 0 H GLY A 29 9.252 -3.628 2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.885 -2.046 0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.638 -2.559 1.708 1.00 0.00 H new ATOM 376 N GLY A 30 11.853 -5.002 1.136 1.00 0.00 N ATOM 377 CA GLY A 30 12.191 -6.339 0.669 1.00 0.00 C ATOM 378 C GLY A 30 13.490 -6.849 1.259 1.00 0.00 C ATOM 379 O GLY A 30 14.554 -6.618 0.645 1.00 0.00 O ATOM 380 OXT GLY A 30 13.446 -7.478 2.338 1.00 0.00 O ATOM 0 H GLY A 30 12.211 -4.775 2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.384 -7.025 0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.268 -6.332 -0.418 1.00 0.00 H new TER 384 GLY A 30