USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 160 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 GLU N :NH3+ -164:sc= -0.0408 (180deg=-0.379) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -74:sc= 1.03 USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0693 (180deg=-0.316) USER MOD Single : A 22 THR OG1 : rot 53:sc= 0.54 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.082 7.509 13.023 1.00 11.60 N ATOM 2 CA GLU A 1 -5.485 7.134 11.722 1.00 11.12 C ATOM 3 C GLU A 1 -5.903 5.714 11.366 1.00 10.17 C ATOM 4 O GLU A 1 -5.458 4.751 11.990 1.00 9.99 O ATOM 5 CB GLU A 1 -3.961 7.246 11.787 1.00 11.49 C ATOM 6 CG GLU A 1 -3.486 8.635 12.179 1.00 12.20 C ATOM 7 CD GLU A 1 -1.975 8.755 12.211 1.00 12.80 C ATOM 8 OE1 GLU A 1 -1.366 8.416 13.246 1.00 13.17 O ATOM 9 OE2 GLU A 1 -1.391 9.213 11.210 1.00 13.04 O ATOM 0 H1 GLU A 1 -6.032 8.541 13.143 1.00 11.60 H new ATOM 0 H2 GLU A 1 -7.076 7.205 13.049 1.00 11.60 H new ATOM 0 H3 GLU A 1 -5.558 7.045 13.792 1.00 11.60 H new ATOM 0 HA GLU A 1 -5.843 7.815 10.949 1.00 11.12 H new ATOM 0 HB2 GLU A 1 -3.579 6.521 12.505 1.00 11.49 H new ATOM 0 HB3 GLU A 1 -3.541 6.985 10.816 1.00 11.49 H new ATOM 0 HG2 GLU A 1 -3.888 9.363 11.475 1.00 12.20 H new ATOM 0 HG3 GLU A 1 -3.886 8.887 13.161 1.00 12.20 H new ATOM 18 N ASN A 2 -6.757 5.585 10.363 1.00 9.79 N ATOM 19 CA ASN A 2 -7.396 4.306 10.064 1.00 9.09 C ATOM 20 C ASN A 2 -6.616 3.526 9.014 1.00 8.28 C ATOM 21 O ASN A 2 -6.870 2.341 8.793 1.00 8.23 O ATOM 22 CB ASN A 2 -8.834 4.546 9.595 1.00 9.48 C ATOM 23 CG ASN A 2 -9.661 5.268 10.642 1.00 9.96 C ATOM 24 OD1 ASN A 2 -9.439 5.110 11.843 1.00 10.30 O ATOM 25 ND2 ASN A 2 -10.595 6.093 10.198 1.00 10.22 N ATOM 0 H ASN A 2 -7.026 6.347 9.741 1.00 9.79 H new ATOM 0 HA ASN A 2 -7.408 3.707 10.975 1.00 9.09 H new ATOM 0 HB2 ASN A 2 -8.822 5.131 8.676 1.00 9.48 H new ATOM 0 HB3 ASN A 2 -9.302 3.591 9.359 1.00 9.48 H new ATOM 0 HD21 ASN A 2 -11.161 6.625 10.859 1.00 10.22 H new ATOM 0 HD22 ASN A 2 -10.749 6.197 9.195 1.00 10.22 H new ATOM 32 N PHE A 3 -5.669 4.186 8.368 1.00 7.89 N ATOM 33 CA PHE A 3 -4.822 3.518 7.387 1.00 7.36 C ATOM 34 C PHE A 3 -3.564 2.981 8.057 1.00 6.81 C ATOM 35 O PHE A 3 -2.516 3.621 8.038 1.00 6.66 O ATOM 36 CB PHE A 3 -4.458 4.457 6.233 1.00 7.75 C ATOM 37 CG PHE A 3 -5.652 4.979 5.491 1.00 7.91 C ATOM 38 CD1 PHE A 3 -6.474 4.117 4.786 1.00 8.28 C ATOM 39 CD2 PHE A 3 -5.948 6.333 5.492 1.00 8.01 C ATOM 40 CE1 PHE A 3 -7.574 4.593 4.097 1.00 8.77 C ATOM 41 CE2 PHE A 3 -7.045 6.816 4.803 1.00 8.52 C ATOM 42 CZ PHE A 3 -7.870 5.946 4.123 1.00 8.91 C ATOM 0 H PHE A 3 -5.466 5.177 8.502 1.00 7.89 H new ATOM 0 HA PHE A 3 -5.383 2.682 6.969 1.00 7.36 H new ATOM 0 HB2 PHE A 3 -3.887 5.298 6.625 1.00 7.75 H new ATOM 0 HB3 PHE A 3 -3.808 3.928 5.535 1.00 7.75 H new ATOM 0 HD1 PHE A 3 -6.253 3.060 4.774 1.00 8.28 H new ATOM 0 HD2 PHE A 3 -5.315 7.018 6.037 1.00 8.01 H new ATOM 0 HE1 PHE A 3 -8.201 3.912 3.540 1.00 8.77 H new ATOM 0 HE2 PHE A 3 -7.256 7.875 4.798 1.00 8.52 H new ATOM 0 HZ PHE A 3 -8.745 6.318 3.612 1.00 8.91 H new ATOM 52 N SER A 4 -3.695 1.818 8.678 1.00 6.81 N ATOM 53 CA SER A 4 -2.589 1.195 9.386 1.00 6.63 C ATOM 54 C SER A 4 -1.672 0.449 8.424 1.00 5.79 C ATOM 55 O SER A 4 -0.489 0.244 8.708 1.00 6.10 O ATOM 56 CB SER A 4 -3.135 0.245 10.448 1.00 7.34 C ATOM 57 OG SER A 4 -4.145 -0.595 9.908 1.00 7.79 O ATOM 0 H SER A 4 -4.564 1.284 8.705 1.00 6.81 H new ATOM 0 HA SER A 4 -1.999 1.975 9.868 1.00 6.63 H new ATOM 0 HB2 SER A 4 -2.324 -0.365 10.847 1.00 7.34 H new ATOM 0 HB3 SER A 4 -3.541 0.819 11.281 1.00 7.34 H new ATOM 0 HG SER A 4 -4.479 -1.196 10.606 1.00 7.79 H new ATOM 63 N GLY A 5 -2.223 0.045 7.287 1.00 5.02 N ATOM 64 CA GLY A 5 -1.437 -0.656 6.294 1.00 4.49 C ATOM 65 C GLY A 5 -1.032 0.255 5.154 1.00 3.66 C ATOM 66 O GLY A 5 -1.308 1.457 5.184 1.00 3.88 O ATOM 0 H GLY A 5 -3.201 0.191 7.036 1.00 5.02 H new ATOM 0 HA2 GLY A 5 -0.545 -1.071 6.763 1.00 4.49 H new ATOM 0 HA3 GLY A 5 -2.011 -1.496 5.902 1.00 4.49 H new ATOM 70 N GLY A 6 -0.385 -0.312 4.146 1.00 3.16 N ATOM 71 CA GLY A 6 0.053 0.474 3.012 1.00 2.80 C ATOM 72 C GLY A 6 -0.172 -0.244 1.702 1.00 2.11 C ATOM 73 O GLY A 6 -0.998 0.169 0.892 1.00 2.32 O ATOM 0 H GLY A 6 -0.155 -1.304 4.094 1.00 3.16 H new ATOM 0 HA2 GLY A 6 -0.482 1.423 3.001 1.00 2.80 H new ATOM 0 HA3 GLY A 6 1.112 0.707 3.120 1.00 2.80 H new ATOM 77 N CYS A 7 0.561 -1.326 1.501 1.00 1.51 N ATOM 78 CA CYS A 7 0.472 -2.091 0.271 1.00 0.90 C ATOM 79 C CYS A 7 0.456 -3.589 0.597 1.00 0.62 C ATOM 80 O CYS A 7 -0.466 -4.075 1.255 1.00 0.62 O ATOM 81 CB CYS A 7 1.657 -1.729 -0.642 1.00 0.59 C ATOM 82 SG CYS A 7 1.883 0.063 -0.902 1.00 1.06 S ATOM 0 H CYS A 7 1.228 -1.695 2.179 1.00 1.51 H new ATOM 0 HA CYS A 7 -0.452 -1.849 -0.255 1.00 0.90 H new ATOM 0 HB2 CYS A 7 2.571 -2.140 -0.213 1.00 0.59 H new ATOM 0 HB3 CYS A 7 1.515 -2.210 -1.610 1.00 0.59 H new ATOM 87 N VAL A 8 1.480 -4.307 0.161 1.00 0.55 N ATOM 88 CA VAL A 8 1.638 -5.716 0.491 1.00 0.45 C ATOM 89 C VAL A 8 2.379 -5.832 1.824 1.00 0.31 C ATOM 90 O VAL A 8 2.940 -4.845 2.296 1.00 0.30 O ATOM 91 CB VAL A 8 2.434 -6.450 -0.620 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.411 -7.954 -0.423 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.882 -6.092 -1.990 1.00 0.76 C ATOM 0 H VAL A 8 2.222 -3.932 -0.429 1.00 0.55 H new ATOM 0 HA VAL A 8 0.655 -6.179 0.570 1.00 0.45 H new ATOM 0 HB VAL A 8 3.471 -6.121 -0.556 1.00 0.65 H new ATOM 0 HG11 VAL A 8 2.979 -8.434 -1.220 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.857 -8.202 0.540 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.381 -8.308 -0.447 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.451 -6.615 -2.759 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.835 -6.388 -2.049 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.964 -5.016 -2.146 1.00 0.76 H new ATOM 103 N ALA A 9 2.370 -7.013 2.437 1.00 0.32 N ATOM 104 CA ALA A 9 3.113 -7.239 3.679 1.00 0.34 C ATOM 105 C ALA A 9 4.590 -6.898 3.501 1.00 0.30 C ATOM 106 O ALA A 9 5.224 -6.340 4.399 1.00 0.36 O ATOM 107 CB ALA A 9 2.961 -8.681 4.137 1.00 0.48 C ATOM 0 H ALA A 9 1.859 -7.828 2.097 1.00 0.32 H new ATOM 0 HA ALA A 9 2.698 -6.582 4.443 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.520 -8.830 5.061 1.00 0.48 H new ATOM 0 HB2 ALA A 9 1.907 -8.898 4.311 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.347 -9.350 3.368 1.00 0.48 H new ATOM 113 N GLY A 10 5.128 -7.242 2.339 1.00 0.27 N ATOM 114 CA GLY A 10 6.498 -6.903 2.018 1.00 0.28 C ATOM 115 C GLY A 10 6.590 -5.638 1.194 1.00 0.19 C ATOM 116 O GLY A 10 7.550 -5.441 0.455 1.00 0.24 O ATOM 0 H GLY A 10 4.634 -7.754 1.608 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.066 -6.777 2.940 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.957 -7.726 1.471 1.00 0.28 H new ATOM 120 N TYR A 11 5.576 -4.790 1.313 1.00 0.12 N ATOM 121 CA TYR A 11 5.542 -3.519 0.609 1.00 0.14 C ATOM 122 C TYR A 11 5.010 -2.425 1.521 1.00 0.20 C ATOM 123 O TYR A 11 3.812 -2.139 1.544 1.00 0.33 O ATOM 124 CB TYR A 11 4.693 -3.610 -0.661 1.00 0.21 C ATOM 125 CG TYR A 11 5.448 -4.133 -1.857 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.577 -5.495 -2.092 1.00 0.39 C ATOM 127 CD2 TYR A 11 6.029 -3.252 -2.755 1.00 0.27 C ATOM 128 CE1 TYR A 11 6.271 -5.962 -3.192 1.00 0.48 C ATOM 129 CE2 TYR A 11 6.718 -3.707 -3.853 1.00 0.34 C ATOM 130 CZ TYR A 11 6.836 -5.064 -4.071 1.00 0.43 C ATOM 131 OH TYR A 11 7.520 -5.520 -5.169 1.00 0.53 O ATOM 0 H TYR A 11 4.759 -4.965 1.898 1.00 0.12 H new ATOM 0 HA TYR A 11 6.562 -3.271 0.315 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.838 -4.258 -0.470 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.298 -2.621 -0.895 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.129 -6.199 -1.406 1.00 0.39 H new ATOM 0 HD2 TYR A 11 5.939 -2.189 -2.589 1.00 0.27 H new ATOM 0 HE1 TYR A 11 6.370 -7.024 -3.362 1.00 0.48 H new ATOM 0 HE2 TYR A 11 7.165 -3.006 -4.542 1.00 0.34 H new ATOM 0 HH TYR A 11 7.854 -4.758 -5.686 1.00 0.53 H new ATOM 141 N MET A 12 5.902 -1.835 2.296 1.00 0.22 N ATOM 142 CA MET A 12 5.523 -0.801 3.246 1.00 0.32 C ATOM 143 C MET A 12 5.397 0.543 2.537 1.00 0.29 C ATOM 144 O MET A 12 6.399 1.180 2.215 1.00 0.31 O ATOM 145 CB MET A 12 6.570 -0.712 4.365 1.00 0.44 C ATOM 146 CG MET A 12 6.796 -2.024 5.102 1.00 0.53 C ATOM 147 SD MET A 12 8.099 -1.905 6.347 1.00 1.55 S ATOM 148 CE MET A 12 8.121 -3.580 6.982 1.00 2.14 C ATOM 0 H MET A 12 6.898 -2.054 2.287 1.00 0.22 H new ATOM 0 HA MET A 12 4.558 -1.057 3.683 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.516 -0.378 3.939 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.258 0.047 5.082 1.00 0.44 H new ATOM 0 HG2 MET A 12 5.867 -2.332 5.582 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.056 -2.801 4.383 1.00 0.53 H new ATOM 0 HE1 MET A 12 8.878 -3.664 7.762 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.144 -3.824 7.398 1.00 2.14 H new ATOM 0 HE3 MET A 12 8.355 -4.273 6.173 1.00 2.14 H new ATOM 158 N ARG A 13 4.167 0.948 2.245 1.00 0.32 N ATOM 159 CA ARG A 13 3.928 2.213 1.562 1.00 0.29 C ATOM 160 C ARG A 13 4.496 3.382 2.353 1.00 0.23 C ATOM 161 O ARG A 13 4.238 3.530 3.549 1.00 0.38 O ATOM 162 CB ARG A 13 2.439 2.440 1.340 1.00 0.38 C ATOM 163 CG ARG A 13 2.125 3.760 0.662 1.00 1.17 C ATOM 164 CD ARG A 13 0.648 4.093 0.772 1.00 0.93 C ATOM 165 NE ARG A 13 0.197 4.102 2.163 1.00 1.09 N ATOM 166 CZ ARG A 13 -1.054 4.373 2.534 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.949 4.751 1.629 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.401 4.290 3.814 1.00 1.90 N ATOM 0 H ARG A 13 3.323 0.421 2.469 1.00 0.32 H new ATOM 0 HA ARG A 13 4.432 2.156 0.597 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.041 1.626 0.735 1.00 0.38 H new ATOM 0 HB3 ARG A 13 1.926 2.403 2.301 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.715 4.555 1.117 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.413 3.710 -0.388 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.461 5.068 0.322 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.068 3.364 0.206 1.00 0.93 H new ATOM 0 HE ARG A 13 0.879 3.889 2.891 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.679 4.834 0.649 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -2.906 4.958 1.914 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.710 4.019 4.513 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.359 4.498 4.097 1.00 1.90 H new ATOM 182 N THR A 14 5.265 4.206 1.676 1.00 0.19 N ATOM 183 CA THR A 14 5.788 5.418 2.274 1.00 0.21 C ATOM 184 C THR A 14 4.724 6.512 2.253 1.00 0.19 C ATOM 185 O THR A 14 3.769 6.426 1.483 1.00 0.17 O ATOM 186 CB THR A 14 7.029 5.902 1.509 1.00 0.34 C ATOM 187 OG1 THR A 14 6.707 6.075 0.122 1.00 0.40 O ATOM 188 CG2 THR A 14 8.175 4.907 1.644 1.00 0.42 C ATOM 0 H THR A 14 5.544 4.059 0.706 1.00 0.19 H new ATOM 0 HA THR A 14 6.067 5.200 3.305 1.00 0.21 H new ATOM 0 HB THR A 14 7.344 6.854 1.936 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.625 5.198 -0.307 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.042 5.273 1.093 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.435 4.793 2.696 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.869 3.942 1.239 1.00 0.42 H new ATOM 196 N PRO A 15 4.862 7.545 3.101 1.00 0.31 N ATOM 197 CA PRO A 15 3.974 8.719 3.092 1.00 0.40 C ATOM 198 C PRO A 15 3.900 9.397 1.719 1.00 0.39 C ATOM 199 O PRO A 15 3.029 10.233 1.474 1.00 0.52 O ATOM 200 CB PRO A 15 4.613 9.660 4.114 1.00 0.57 C ATOM 201 CG PRO A 15 5.372 8.766 5.028 1.00 0.67 C ATOM 202 CD PRO A 15 5.854 7.621 4.181 1.00 0.41 C ATOM 0 HA PRO A 15 2.945 8.444 3.326 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.271 10.382 3.630 1.00 0.57 H new ATOM 0 HB3 PRO A 15 3.857 10.229 4.655 1.00 0.57 H new ATOM 0 HG2 PRO A 15 6.210 9.294 5.484 1.00 0.67 H new ATOM 0 HG3 PRO A 15 4.739 8.411 5.841 1.00 0.67 H new ATOM 0 HD2 PRO A 15 6.856 7.804 3.792 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.898 6.693 4.750 1.00 0.41 H new ATOM 210 N ASP A 16 4.825 9.035 0.841 1.00 0.33 N ATOM 211 CA ASP A 16 4.836 9.525 -0.530 1.00 0.41 C ATOM 212 C ASP A 16 3.821 8.766 -1.378 1.00 0.35 C ATOM 213 O ASP A 16 3.032 9.363 -2.117 1.00 0.57 O ATOM 214 CB ASP A 16 6.239 9.362 -1.123 1.00 0.50 C ATOM 215 CG ASP A 16 6.240 9.402 -2.639 1.00 1.22 C ATOM 216 OD1 ASP A 16 6.241 10.517 -3.209 1.00 1.45 O ATOM 217 OD2 ASP A 16 6.238 8.322 -3.271 1.00 1.95 O ATOM 0 H ASP A 16 5.588 8.394 1.059 1.00 0.33 H new ATOM 0 HA ASP A 16 4.564 10.580 -0.528 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.885 10.153 -0.742 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.663 8.416 -0.788 1.00 0.50 H new ATOM 222 N GLY A 17 3.842 7.446 -1.262 1.00 0.21 N ATOM 223 CA GLY A 17 2.933 6.623 -2.028 1.00 0.27 C ATOM 224 C GLY A 17 3.598 5.387 -2.595 1.00 0.27 C ATOM 225 O GLY A 17 2.923 4.404 -2.898 1.00 0.51 O ATOM 0 H GLY A 17 4.474 6.931 -0.649 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.099 6.323 -1.393 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.516 7.213 -2.844 1.00 0.27 H new ATOM 229 N ARG A 18 4.917 5.422 -2.729 1.00 0.24 N ATOM 230 CA ARG A 18 5.645 4.255 -3.212 1.00 0.33 C ATOM 231 C ARG A 18 5.795 3.241 -2.089 1.00 0.33 C ATOM 232 O ARG A 18 6.083 3.607 -0.945 1.00 0.51 O ATOM 233 CB ARG A 18 7.028 4.645 -3.755 1.00 0.47 C ATOM 234 CG ARG A 18 7.864 3.445 -4.190 1.00 0.68 C ATOM 235 CD ARG A 18 9.203 3.848 -4.797 1.00 0.91 C ATOM 236 NE ARG A 18 10.028 4.639 -3.880 1.00 1.56 N ATOM 237 CZ ARG A 18 11.257 4.280 -3.477 1.00 2.33 C ATOM 238 NH1 ARG A 18 11.796 3.132 -3.884 1.00 2.70 N ATOM 239 NH2 ARG A 18 11.947 5.074 -2.668 1.00 3.05 N ATOM 0 H ARG A 18 5.498 6.232 -2.514 1.00 0.24 H new ATOM 0 HA ARG A 18 5.075 3.813 -4.029 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.901 5.318 -4.603 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.570 5.198 -2.988 1.00 0.47 H new ATOM 0 HG2 ARG A 18 8.040 2.799 -3.330 1.00 0.68 H new ATOM 0 HG3 ARG A 18 7.301 2.860 -4.918 1.00 0.68 H new ATOM 0 HD2 ARG A 18 9.749 2.951 -5.088 1.00 0.91 H new ATOM 0 HD3 ARG A 18 9.026 4.422 -5.706 1.00 0.91 H new ATOM 0 HE ARG A 18 9.645 5.516 -3.526 1.00 1.56 H new ATOM 0 HH11 ARG A 18 11.274 2.516 -4.508 1.00 2.70 H new ATOM 0 HH12 ARG A 18 12.731 2.868 -3.572 1.00 2.70 H new ATOM 0 HH21 ARG A 18 11.543 5.956 -2.353 1.00 3.05 H new ATOM 0 HH22 ARG A 18 12.881 4.802 -2.361 1.00 3.05 H new ATOM 253 N CYS A 19 5.593 1.974 -2.411 1.00 0.25 N ATOM 254 CA CYS A 19 5.669 0.925 -1.419 1.00 0.29 C ATOM 255 C CYS A 19 7.120 0.474 -1.270 1.00 0.25 C ATOM 256 O CYS A 19 7.844 0.368 -2.260 1.00 0.26 O ATOM 257 CB CYS A 19 4.786 -0.257 -1.831 1.00 0.39 C ATOM 258 SG CYS A 19 3.146 0.207 -2.489 1.00 0.60 S ATOM 0 H CYS A 19 5.375 1.651 -3.354 1.00 0.25 H new ATOM 0 HA CYS A 19 5.311 1.306 -0.463 1.00 0.29 H new ATOM 0 HB2 CYS A 19 5.313 -0.841 -2.586 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.645 -0.906 -0.967 1.00 0.39 H new ATOM 263 N LYS A 20 7.546 0.231 -0.040 1.00 0.24 N ATOM 264 CA LYS A 20 8.886 -0.265 0.226 1.00 0.24 C ATOM 265 C LYS A 20 8.936 -1.754 -0.049 1.00 0.19 C ATOM 266 O LYS A 20 8.367 -2.549 0.700 1.00 0.16 O ATOM 267 CB LYS A 20 9.288 0.019 1.677 1.00 0.29 C ATOM 268 CG LYS A 20 10.638 -0.565 2.074 1.00 0.35 C ATOM 269 CD LYS A 20 11.778 0.067 1.293 1.00 0.47 C ATOM 270 CE LYS A 20 13.121 -0.507 1.709 1.00 0.60 C ATOM 271 NZ LYS A 20 13.394 -0.285 3.152 1.00 1.38 N ATOM 0 H LYS A 20 6.977 0.371 0.795 1.00 0.24 H new ATOM 0 HA LYS A 20 9.590 0.248 -0.429 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.311 1.098 1.832 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.522 -0.382 2.340 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.800 -0.413 3.141 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.633 -1.641 1.903 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.625 -0.097 0.226 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.776 1.145 1.453 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.141 -1.576 1.496 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.912 -0.049 1.115 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.405 -0.438 3.342 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.137 0.690 3.408 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 12.831 -0.951 3.718 1.00 1.38 H new ATOM 285 N PRO A 21 9.610 -2.136 -1.140 1.00 0.22 N ATOM 286 CA PRO A 21 9.635 -3.514 -1.610 1.00 0.26 C ATOM 287 C PRO A 21 10.684 -4.354 -0.891 1.00 0.33 C ATOM 288 O PRO A 21 11.872 -4.014 -0.874 1.00 0.59 O ATOM 289 CB PRO A 21 9.979 -3.336 -3.090 1.00 0.37 C ATOM 290 CG PRO A 21 10.888 -2.159 -3.116 1.00 0.41 C ATOM 291 CD PRO A 21 10.421 -1.248 -2.008 1.00 0.30 C ATOM 0 HA PRO A 21 8.701 -4.047 -1.430 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.465 -4.223 -3.495 1.00 0.37 H new ATOM 0 HB3 PRO A 21 9.085 -3.161 -3.688 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.923 -2.462 -2.961 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.845 -1.654 -4.081 1.00 0.41 H new ATOM 0 HD2 PRO A 21 11.261 -0.815 -1.465 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.830 -0.418 -2.395 1.00 0.30 H new ATOM 299 N THR A 22 10.245 -5.445 -0.280 1.00 0.36 N ATOM 300 CA THR A 22 11.163 -6.364 0.368 1.00 0.50 C ATOM 301 C THR A 22 11.645 -7.408 -0.635 1.00 0.86 C ATOM 302 O THR A 22 11.141 -8.534 -0.682 1.00 1.19 O ATOM 303 CB THR A 22 10.518 -7.059 1.592 1.00 0.91 C ATOM 304 OG1 THR A 22 9.362 -7.804 1.186 1.00 1.80 O ATOM 305 CG2 THR A 22 10.122 -6.039 2.652 1.00 0.56 C ATOM 0 H THR A 22 9.263 -5.713 -0.221 1.00 0.36 H new ATOM 0 HA THR A 22 12.012 -5.785 0.731 1.00 0.50 H new ATOM 0 HB THR A 22 11.255 -7.738 2.021 1.00 0.91 H new ATOM 0 HG1 THR A 22 9.603 -8.409 0.454 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.671 -6.553 3.501 1.00 0.56 H new ATOM 0 HG22 THR A 22 11.007 -5.497 2.984 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.403 -5.336 2.230 1.00 0.56 H new ATOM 313 N PHE A 23 12.593 -7.005 -1.466 1.00 1.57 N ATOM 314 CA PHE A 23 13.132 -7.880 -2.496 1.00 2.18 C ATOM 315 C PHE A 23 13.988 -8.980 -1.873 1.00 3.06 C ATOM 316 O PHE A 23 15.041 -8.668 -1.293 1.00 3.81 O ATOM 317 CB PHE A 23 13.918 -7.083 -3.554 1.00 2.18 C ATOM 318 CG PHE A 23 14.935 -6.116 -3.002 1.00 2.03 C ATOM 319 CD1 PHE A 23 14.561 -4.832 -2.637 1.00 2.51 C ATOM 320 CD2 PHE A 23 16.263 -6.485 -2.859 1.00 2.26 C ATOM 321 CE1 PHE A 23 15.488 -3.935 -2.137 1.00 3.04 C ATOM 322 CE2 PHE A 23 17.194 -5.596 -2.361 1.00 2.73 C ATOM 323 CZ PHE A 23 16.807 -4.319 -2.000 1.00 3.07 C ATOM 324 OXT PHE A 23 13.586 -10.158 -1.952 1.00 3.39 O ATOM 0 H PHE A 23 13.007 -6.073 -1.447 1.00 1.57 H new ATOM 0 HA PHE A 23 12.296 -8.356 -3.008 1.00 2.18 H new ATOM 0 HB2 PHE A 23 14.428 -7.787 -4.211 1.00 2.18 H new ATOM 0 HB3 PHE A 23 13.209 -6.529 -4.169 1.00 2.18 H new ATOM 0 HD1 PHE A 23 13.530 -4.527 -2.745 1.00 2.51 H new ATOM 0 HD2 PHE A 23 16.573 -7.480 -3.141 1.00 2.26 H new ATOM 0 HE1 PHE A 23 15.181 -2.939 -1.855 1.00 3.04 H new ATOM 0 HE2 PHE A 23 18.225 -5.898 -2.253 1.00 2.73 H new ATOM 0 HZ PHE A 23 17.535 -3.623 -1.611 1.00 3.07 H new TER 334 PHE A 23