USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Set 1.1: A 4 SER OG : rot 80:sc= 2.07 USER MOD Set 1.2: A 21 LYS NZ :NH3+ -137:sc= 0.434 (180deg=-0.598) USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.277 (180deg=0.0606) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 82:sc= 1.18 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 168:sc= -1.15 USER MOD Single : A 26 THR OG1 : rot -55:sc= 0.408 USER MOD Single : A 27 ASN : amide:sc=-0.00456 K(o=-0.0046,f=-2.5!) USER MOD Single : A 30 THR OG1 : rot 83:sc= 0.0698 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.840 0.907 -6.214 1.00 0.00 N ATOM 2 CA CYS A 1 0.736 -0.539 -6.173 1.00 0.00 C ATOM 3 C CYS A 1 -0.701 -0.942 -6.460 1.00 0.00 C ATOM 4 O CYS A 1 -1.635 -0.383 -5.885 1.00 0.00 O ATOM 5 CB CYS A 1 1.162 -1.090 -4.808 1.00 0.00 C ATOM 6 SG CYS A 1 2.790 -0.515 -4.234 1.00 0.00 S ATOM 0 H3 CYS A 1 1.614 1.217 -5.593 1.00 0.00 H new ATOM 0 HA CYS A 1 1.403 -0.956 -6.927 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.411 -0.812 -4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.173 -2.179 -4.858 1.00 0.00 H new ATOM 11 N GLY A 2 -0.868 -1.913 -7.346 1.00 0.00 N ATOM 12 CA GLY A 2 -2.193 -2.388 -7.709 1.00 0.00 C ATOM 13 C GLY A 2 -2.845 -3.193 -6.602 1.00 0.00 C ATOM 14 O GLY A 2 -3.152 -4.370 -6.781 1.00 0.00 O ATOM 0 H GLY A 2 -0.102 -2.386 -7.826 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.826 -1.536 -7.955 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.122 -3.002 -8.607 1.00 0.00 H new ATOM 18 N GLU A 3 -3.042 -2.557 -5.457 1.00 0.00 N ATOM 19 CA GLU A 3 -3.642 -3.204 -4.305 1.00 0.00 C ATOM 20 C GLU A 3 -4.449 -2.228 -3.469 1.00 0.00 C ATOM 21 O GLU A 3 -4.354 -1.010 -3.626 1.00 0.00 O ATOM 22 CB GLU A 3 -2.571 -3.811 -3.404 1.00 0.00 C ATOM 23 CG GLU A 3 -2.213 -5.245 -3.726 1.00 0.00 C ATOM 24 CD GLU A 3 -1.551 -5.916 -2.548 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.173 -5.958 -1.467 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.405 -6.378 -2.684 1.00 0.00 O ATOM 0 H GLU A 3 -2.790 -1.581 -5.303 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.298 -3.981 -4.696 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.670 -3.202 -3.472 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.913 -3.759 -2.370 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.113 -5.794 -4.003 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.545 -5.272 -4.587 1.00 0.00 H new ATOM 33 N SER A 4 -5.204 -2.792 -2.549 1.00 0.00 N ATOM 34 CA SER A 4 -6.015 -2.032 -1.626 1.00 0.00 C ATOM 35 C SER A 4 -6.116 -2.828 -0.337 1.00 0.00 C ATOM 36 O SER A 4 -6.205 -4.053 -0.372 1.00 0.00 O ATOM 37 CB SER A 4 -7.411 -1.765 -2.202 1.00 0.00 C ATOM 38 OG SER A 4 -8.170 -0.925 -1.342 1.00 0.00 O ATOM 0 H SER A 4 -5.271 -3.802 -2.421 1.00 0.00 H new ATOM 0 HA SER A 4 -5.555 -1.061 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.319 -1.298 -3.183 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.935 -2.710 -2.346 1.00 0.00 H new ATOM 0 HG SER A 4 -7.897 0.007 -1.471 1.00 0.00 H new ATOM 44 N CYS A 5 -6.072 -2.141 0.791 1.00 0.00 N ATOM 45 CA CYS A 5 -6.139 -2.789 2.094 1.00 0.00 C ATOM 46 C CYS A 5 -7.529 -3.370 2.364 1.00 0.00 C ATOM 47 O CYS A 5 -8.235 -2.927 3.267 1.00 0.00 O ATOM 48 CB CYS A 5 -5.755 -1.788 3.185 1.00 0.00 C ATOM 49 SG CYS A 5 -6.603 -0.178 3.039 1.00 0.00 S ATOM 0 H CYS A 5 -5.989 -1.125 0.833 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.433 -3.620 2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.983 -2.221 4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.678 -1.625 3.153 1.00 0.00 H new ATOM 54 N PHE A 6 -7.926 -4.354 1.568 1.00 0.00 N ATOM 55 CA PHE A 6 -9.227 -4.989 1.728 1.00 0.00 C ATOM 56 C PHE A 6 -9.213 -5.918 2.936 1.00 0.00 C ATOM 57 O PHE A 6 -10.223 -6.090 3.611 1.00 0.00 O ATOM 58 CB PHE A 6 -9.650 -5.733 0.448 1.00 0.00 C ATOM 59 CG PHE A 6 -8.551 -6.505 -0.242 1.00 0.00 C ATOM 60 CD1 PHE A 6 -7.906 -7.559 0.388 1.00 0.00 C ATOM 61 CD2 PHE A 6 -8.167 -6.170 -1.531 1.00 0.00 C ATOM 62 CE1 PHE A 6 -6.902 -8.261 -0.252 1.00 0.00 C ATOM 63 CE2 PHE A 6 -7.163 -6.868 -2.176 1.00 0.00 C ATOM 64 CZ PHE A 6 -6.531 -7.914 -1.535 1.00 0.00 C ATOM 0 H PHE A 6 -7.365 -4.730 0.804 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.970 -4.211 1.904 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.455 -6.424 0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.059 -5.008 -0.256 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.192 -7.835 1.392 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.659 -5.353 -2.038 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.409 -9.080 0.251 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.874 -6.595 -3.180 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.747 -8.461 -2.037 1.00 0.00 H new ATOM 74 N LEU A 7 -8.052 -6.495 3.209 1.00 0.00 N ATOM 75 CA LEU A 7 -7.886 -7.391 4.340 1.00 0.00 C ATOM 76 C LEU A 7 -7.147 -6.663 5.458 1.00 0.00 C ATOM 77 O LEU A 7 -6.204 -7.185 6.052 1.00 0.00 O ATOM 78 CB LEU A 7 -7.122 -8.650 3.910 1.00 0.00 C ATOM 79 CG LEU A 7 -7.115 -9.798 4.924 1.00 0.00 C ATOM 80 CD1 LEU A 7 -8.528 -10.299 5.177 1.00 0.00 C ATOM 81 CD2 LEU A 7 -6.225 -10.930 4.435 1.00 0.00 C ATOM 0 H LEU A 7 -7.206 -6.356 2.657 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.865 -7.699 4.707 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.554 -9.015 2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.090 -8.372 3.696 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.713 -9.424 5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.501 -11.114 5.900 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.138 -9.485 5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.960 -10.657 4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.230 -11.739 5.166 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.599 -11.301 3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.207 -10.563 4.307 1.00 0.00 H new ATOM 93 N GLY A 8 -7.574 -5.435 5.724 1.00 0.00 N ATOM 94 CA GLY A 8 -6.948 -4.627 6.754 1.00 0.00 C ATOM 95 C GLY A 8 -5.660 -3.976 6.280 1.00 0.00 C ATOM 96 O GLY A 8 -5.449 -2.783 6.480 1.00 0.00 O ATOM 0 H GLY A 8 -8.349 -4.981 5.241 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.644 -3.854 7.078 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.738 -5.251 7.623 1.00 0.00 H new ATOM 100 N THR A 9 -4.802 -4.760 5.647 1.00 0.00 N ATOM 101 CA THR A 9 -3.535 -4.260 5.146 1.00 0.00 C ATOM 102 C THR A 9 -3.253 -4.814 3.752 1.00 0.00 C ATOM 103 O THR A 9 -3.886 -5.781 3.320 1.00 0.00 O ATOM 104 CB THR A 9 -2.374 -4.624 6.103 1.00 0.00 C ATOM 105 OG1 THR A 9 -1.142 -4.058 5.634 1.00 0.00 O ATOM 106 CG2 THR A 9 -2.222 -6.134 6.234 1.00 0.00 C ATOM 0 H THR A 9 -4.963 -5.751 5.468 1.00 0.00 H new ATOM 0 HA THR A 9 -3.606 -3.174 5.088 1.00 0.00 H new ATOM 0 HB THR A 9 -2.612 -4.211 7.083 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.418 -4.295 6.250 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.399 -6.359 6.912 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.145 -6.560 6.629 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.014 -6.565 5.255 1.00 0.00 H new ATOM 114 N CYS A 10 -2.309 -4.192 3.060 1.00 0.00 N ATOM 115 CA CYS A 10 -1.924 -4.611 1.720 1.00 0.00 C ATOM 116 C CYS A 10 -1.005 -5.829 1.809 1.00 0.00 C ATOM 117 O CYS A 10 -0.396 -6.072 2.856 1.00 0.00 O ATOM 118 CB CYS A 10 -1.214 -3.464 0.996 1.00 0.00 C ATOM 119 SG CYS A 10 -1.908 -1.814 1.361 1.00 0.00 S ATOM 0 H CYS A 10 -1.790 -3.386 3.410 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.817 -4.879 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.159 -3.472 1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.265 -3.639 -0.079 1.00 0.00 H new ATOM 124 N TYR A 11 -0.910 -6.593 0.731 1.00 0.00 N ATOM 125 CA TYR A 11 -0.072 -7.783 0.711 1.00 0.00 C ATOM 126 C TYR A 11 1.358 -7.448 0.282 1.00 0.00 C ATOM 127 O TYR A 11 2.320 -7.899 0.909 1.00 0.00 O ATOM 128 CB TYR A 11 -0.670 -8.836 -0.228 1.00 0.00 C ATOM 129 CG TYR A 11 0.064 -10.159 -0.211 1.00 0.00 C ATOM 130 CD1 TYR A 11 0.337 -10.809 0.986 1.00 0.00 C ATOM 131 CD2 TYR A 11 0.480 -10.758 -1.393 1.00 0.00 C ATOM 132 CE1 TYR A 11 1.005 -12.019 1.004 1.00 0.00 C ATOM 133 CE2 TYR A 11 1.148 -11.968 -1.383 1.00 0.00 C ATOM 134 CZ TYR A 11 1.408 -12.593 -0.182 1.00 0.00 C ATOM 135 OH TYR A 11 2.073 -13.798 -0.166 1.00 0.00 O ATOM 0 H TYR A 11 -1.404 -6.410 -0.143 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.036 -8.185 1.723 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.711 -9.005 0.048 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.669 -8.444 -1.245 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.022 -10.362 1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.278 -10.270 -2.335 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.210 -12.512 1.943 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.464 -12.421 -2.311 1.00 0.00 H new ATOM 0 HH TYR A 11 2.286 -14.066 -1.084 1.00 0.00 H new ATOM 145 N THR A 12 1.498 -6.668 -0.786 1.00 0.00 N ATOM 146 CA THR A 12 2.817 -6.297 -1.282 1.00 0.00 C ATOM 147 C THR A 12 3.566 -5.453 -0.251 1.00 0.00 C ATOM 148 O THR A 12 3.170 -4.325 0.065 1.00 0.00 O ATOM 149 CB THR A 12 2.732 -5.534 -2.623 1.00 0.00 C ATOM 150 OG1 THR A 12 1.994 -6.308 -3.577 1.00 0.00 O ATOM 151 CG2 THR A 12 4.123 -5.252 -3.176 1.00 0.00 C ATOM 0 H THR A 12 0.719 -6.283 -1.321 1.00 0.00 H new ATOM 0 HA THR A 12 3.367 -7.222 -1.454 1.00 0.00 H new ATOM 0 HB THR A 12 2.226 -4.586 -2.443 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.034 -6.180 -3.430 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.037 -4.714 -4.120 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.682 -4.646 -2.463 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.647 -6.194 -3.341 1.00 0.00 H new ATOM 159 N LYS A 13 4.647 -6.020 0.274 1.00 0.00 N ATOM 160 CA LYS A 13 5.461 -5.352 1.277 1.00 0.00 C ATOM 161 C LYS A 13 6.042 -4.062 0.724 1.00 0.00 C ATOM 162 O LYS A 13 6.589 -4.033 -0.377 1.00 0.00 O ATOM 163 CB LYS A 13 6.579 -6.282 1.759 1.00 0.00 C ATOM 164 CG LYS A 13 7.419 -5.705 2.891 1.00 0.00 C ATOM 165 CD LYS A 13 8.510 -6.673 3.331 1.00 0.00 C ATOM 166 CE LYS A 13 7.927 -7.962 3.893 1.00 0.00 C ATOM 167 NZ LYS A 13 8.990 -8.916 4.316 1.00 0.00 N ATOM 0 H LYS A 13 4.980 -6.949 0.017 1.00 0.00 H new ATOM 0 HA LYS A 13 4.826 -5.102 2.127 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.138 -7.222 2.090 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.232 -6.515 0.918 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.872 -4.768 2.567 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.776 -5.471 3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.154 -6.905 2.483 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.136 -6.197 4.086 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.288 -7.730 4.745 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.295 -8.433 3.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.551 -9.780 4.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.585 -9.158 3.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.577 -8.477 5.053 1.00 0.00 H new ATOM 181 N GLY A 14 5.889 -2.995 1.488 1.00 0.00 N ATOM 182 CA GLY A 14 6.366 -1.704 1.062 1.00 0.00 C ATOM 183 C GLY A 14 5.211 -0.833 0.636 1.00 0.00 C ATOM 184 O GLY A 14 5.242 0.386 0.801 1.00 0.00 O ATOM 0 H GLY A 14 5.439 -3.003 2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.912 -1.224 1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.066 -1.822 0.235 1.00 0.00 H new ATOM 188 N CYS A 15 4.176 -1.473 0.104 1.00 0.00 N ATOM 189 CA CYS A 15 2.986 -0.765 -0.334 1.00 0.00 C ATOM 190 C CYS A 15 2.062 -0.524 0.853 1.00 0.00 C ATOM 191 O CYS A 15 1.577 -1.466 1.479 1.00 0.00 O ATOM 192 CB CYS A 15 2.271 -1.557 -1.432 1.00 0.00 C ATOM 193 SG CYS A 15 3.326 -1.920 -2.872 1.00 0.00 S ATOM 0 H CYS A 15 4.140 -2.483 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 15 3.276 0.200 -0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.906 -2.495 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.398 -0.995 -1.764 1.00 0.00 H new ATOM 198 N SER A 16 1.834 0.740 1.169 1.00 0.00 N ATOM 199 CA SER A 16 0.986 1.107 2.288 1.00 0.00 C ATOM 200 C SER A 16 -0.318 1.714 1.792 1.00 0.00 C ATOM 201 O SER A 16 -0.319 2.523 0.866 1.00 0.00 O ATOM 202 CB SER A 16 1.725 2.093 3.191 1.00 0.00 C ATOM 203 OG SER A 16 3.011 1.601 3.526 1.00 0.00 O ATOM 0 H SER A 16 2.228 1.533 0.662 1.00 0.00 H new ATOM 0 HA SER A 16 0.747 0.211 2.861 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.819 3.055 2.687 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.148 2.264 4.100 1.00 0.00 H new ATOM 0 HG SER A 16 3.468 2.248 4.103 1.00 0.00 H new ATOM 209 N CYS A 17 -1.420 1.312 2.406 1.00 0.00 N ATOM 210 CA CYS A 17 -2.733 1.813 2.027 1.00 0.00 C ATOM 211 C CYS A 17 -2.855 3.287 2.399 1.00 0.00 C ATOM 212 O CYS A 17 -2.476 3.688 3.501 1.00 0.00 O ATOM 213 CB CYS A 17 -3.826 1.000 2.727 1.00 0.00 C ATOM 214 SG CYS A 17 -5.397 0.894 1.805 1.00 0.00 S ATOM 0 H CYS A 17 -1.431 0.638 3.171 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.855 1.710 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.454 -0.009 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.022 1.443 3.704 1.00 0.00 H new ATOM 219 N GLY A 18 -3.366 4.087 1.480 1.00 0.00 N ATOM 220 CA GLY A 18 -3.510 5.500 1.733 1.00 0.00 C ATOM 221 C GLY A 18 -4.661 6.110 0.958 1.00 0.00 C ATOM 222 O GLY A 18 -5.683 5.447 0.762 1.00 0.00 O ATOM 0 H GLY A 18 -3.684 3.781 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.667 5.661 2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.585 6.011 1.466 1.00 0.00 H new ATOM 226 N GLU A 19 -4.491 7.370 0.534 1.00 0.00 N ATOM 227 CA GLU A 19 -5.511 8.121 -0.208 1.00 0.00 C ATOM 228 C GLU A 19 -6.264 7.266 -1.224 1.00 0.00 C ATOM 229 O GLU A 19 -5.670 6.463 -1.949 1.00 0.00 O ATOM 230 CB GLU A 19 -4.871 9.330 -0.901 1.00 0.00 C ATOM 231 CG GLU A 19 -5.838 10.162 -1.737 1.00 0.00 C ATOM 232 CD GLU A 19 -7.041 10.670 -0.953 1.00 0.00 C ATOM 233 OE1 GLU A 19 -7.175 10.325 0.241 1.00 0.00 O ATOM 234 OE2 GLU A 19 -7.861 11.400 -1.542 1.00 0.00 O ATOM 0 H GLU A 19 -3.635 7.900 0.698 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.248 8.458 0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.420 9.971 -0.143 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.063 8.980 -1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.302 11.014 -2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.189 9.561 -2.576 1.00 0.00 H new ATOM 241 N TRP A 20 -7.587 7.455 -1.244 1.00 0.00 N ATOM 242 CA TRP A 20 -8.492 6.729 -2.137 1.00 0.00 C ATOM 243 C TRP A 20 -8.445 5.230 -1.830 1.00 0.00 C ATOM 244 O TRP A 20 -8.791 4.392 -2.664 1.00 0.00 O ATOM 245 CB TRP A 20 -8.133 7.010 -3.605 1.00 0.00 C ATOM 246 CG TRP A 20 -9.210 6.634 -4.581 1.00 0.00 C ATOM 247 CD1 TRP A 20 -10.557 6.773 -4.411 1.00 0.00 C ATOM 248 CD2 TRP A 20 -9.024 6.065 -5.882 1.00 0.00 C ATOM 249 NE1 TRP A 20 -11.222 6.316 -5.524 1.00 0.00 N ATOM 250 CE2 TRP A 20 -10.303 5.878 -6.442 1.00 0.00 C ATOM 251 CE3 TRP A 20 -7.902 5.694 -6.628 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -10.488 5.337 -7.712 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -8.088 5.157 -7.889 1.00 0.00 C ATOM 254 CH2 TRP A 20 -9.372 4.984 -8.419 1.00 0.00 C ATOM 0 H TRP A 20 -8.063 8.122 -0.636 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.512 7.076 -1.970 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.910 8.071 -3.717 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -7.223 6.465 -3.856 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -11.031 7.182 -3.531 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -12.235 6.305 -5.647 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -6.908 5.824 -6.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -11.477 5.201 -8.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -7.228 4.866 -8.474 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -9.484 4.563 -9.407 1.00 0.00 H new ATOM 265 N LYS A 21 -8.004 4.913 -0.610 1.00 0.00 N ATOM 266 CA LYS A 21 -7.878 3.537 -0.141 1.00 0.00 C ATOM 267 C LYS A 21 -6.973 2.747 -1.085 1.00 0.00 C ATOM 268 O LYS A 21 -7.235 1.582 -1.402 1.00 0.00 O ATOM 269 CB LYS A 21 -9.260 2.880 -0.024 1.00 0.00 C ATOM 270 CG LYS A 21 -9.265 1.605 0.802 1.00 0.00 C ATOM 271 CD LYS A 21 -10.637 0.956 0.817 1.00 0.00 C ATOM 272 CE LYS A 21 -10.626 -0.332 1.619 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.641 -1.310 1.086 1.00 0.00 N ATOM 0 H LYS A 21 -7.724 5.609 0.081 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.425 3.540 0.850 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.954 3.593 0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.631 2.655 -1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.535 0.905 0.396 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.957 1.831 1.823 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.364 1.647 1.243 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.955 0.749 -0.205 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.390 -0.109 2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.621 -0.776 1.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.067 -2.259 1.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.369 -1.038 0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.797 -1.319 1.693 1.00 0.00 H new ATOM 287 N LEU A 22 -5.916 3.400 -1.548 1.00 0.00 N ATOM 288 CA LEU A 22 -4.982 2.773 -2.479 1.00 0.00 C ATOM 289 C LEU A 22 -3.636 2.511 -1.822 1.00 0.00 C ATOM 290 O LEU A 22 -3.116 3.353 -1.094 1.00 0.00 O ATOM 291 CB LEU A 22 -4.798 3.658 -3.716 1.00 0.00 C ATOM 292 CG LEU A 22 -5.287 3.053 -5.038 1.00 0.00 C ATOM 293 CD1 LEU A 22 -4.456 1.836 -5.414 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.760 2.683 -4.945 1.00 0.00 C ATOM 0 H LEU A 22 -5.682 4.361 -1.297 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.402 1.814 -2.780 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.324 4.598 -3.550 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.739 3.898 -3.816 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.168 3.803 -5.819 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.820 1.423 -6.355 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.412 2.129 -5.526 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.539 1.083 -4.631 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.088 2.256 -5.892 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.902 1.952 -4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.346 3.576 -4.727 1.00 0.00 H new ATOM 306 N CYS A 23 -3.070 1.343 -2.087 1.00 0.00 N ATOM 307 CA CYS A 23 -1.777 0.982 -1.528 1.00 0.00 C ATOM 308 C CYS A 23 -0.649 1.511 -2.406 1.00 0.00 C ATOM 309 O CYS A 23 -0.633 1.282 -3.613 1.00 0.00 O ATOM 310 CB CYS A 23 -1.655 -0.538 -1.391 1.00 0.00 C ATOM 311 SG CYS A 23 -2.921 -1.300 -0.322 1.00 0.00 S ATOM 0 H CYS A 23 -3.486 0.630 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.698 1.433 -0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.716 -0.986 -2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.669 -0.777 -0.993 1.00 0.00 H new ATOM 316 N TYR A 24 0.301 2.204 -1.799 1.00 0.00 N ATOM 317 CA TYR A 24 1.430 2.743 -2.535 1.00 0.00 C ATOM 318 C TYR A 24 2.725 2.481 -1.787 1.00 0.00 C ATOM 319 O TYR A 24 2.798 2.642 -0.569 1.00 0.00 O ATOM 320 CB TYR A 24 1.244 4.242 -2.828 1.00 0.00 C ATOM 321 CG TYR A 24 0.680 5.061 -1.680 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.400 5.262 -0.508 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.574 5.650 -1.786 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.883 6.019 0.527 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.096 6.410 -0.759 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.365 6.592 0.395 1.00 0.00 C ATOM 327 OH TYR A 24 -0.882 7.350 1.422 1.00 0.00 O ATOM 0 H TYR A 24 0.312 2.406 -0.799 1.00 0.00 H new ATOM 0 HA TYR A 24 1.484 2.232 -3.496 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.208 4.662 -3.113 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.583 4.348 -3.688 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.380 4.819 -0.404 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.151 5.511 -2.688 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.453 6.161 1.433 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.073 6.860 -0.859 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.672 7.836 1.105 1.00 0.00 H new ATOM 337 N GLY A 25 3.728 2.045 -2.522 1.00 0.00 N ATOM 338 CA GLY A 25 5.013 1.733 -1.940 1.00 0.00 C ATOM 339 C GLY A 25 5.764 2.964 -1.487 1.00 0.00 C ATOM 340 O GLY A 25 5.631 4.033 -2.079 1.00 0.00 O ATOM 0 H GLY A 25 3.675 1.899 -3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.870 1.067 -1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.616 1.193 -2.670 1.00 0.00 H new ATOM 344 N THR A 26 6.551 2.799 -0.439 1.00 0.00 N ATOM 345 CA THR A 26 7.344 3.883 0.116 1.00 0.00 C ATOM 346 C THR A 26 8.666 3.325 0.645 1.00 0.00 C ATOM 347 O THR A 26 8.975 3.381 1.838 1.00 0.00 O ATOM 348 CB THR A 26 6.565 4.645 1.223 1.00 0.00 C ATOM 349 OG1 THR A 26 7.412 5.601 1.872 1.00 0.00 O ATOM 350 CG2 THR A 26 5.982 3.686 2.255 1.00 0.00 C ATOM 0 H THR A 26 6.659 1.911 0.051 1.00 0.00 H new ATOM 0 HA THR A 26 7.557 4.605 -0.672 1.00 0.00 H new ATOM 0 HB THR A 26 5.741 5.170 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 26 8.213 5.150 2.213 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.444 4.252 3.015 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.297 2.995 1.764 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.788 3.123 2.725 1.00 0.00 H new ATOM 358 N ASN A 27 9.443 2.769 -0.271 1.00 0.00 N ATOM 359 CA ASN A 27 10.727 2.176 0.070 1.00 0.00 C ATOM 360 C ASN A 27 11.830 3.213 -0.006 1.00 0.00 C ATOM 361 O ASN A 27 12.112 3.747 -1.075 1.00 0.00 O ATOM 362 CB ASN A 27 11.046 1.007 -0.868 1.00 0.00 C ATOM 363 CG ASN A 27 10.143 -0.192 -0.643 1.00 0.00 C ATOM 364 OD1 ASN A 27 8.919 -0.079 -0.673 1.00 0.00 O ATOM 365 ND2 ASN A 27 10.741 -1.354 -0.425 1.00 0.00 N ATOM 0 H ASN A 27 9.205 2.716 -1.262 1.00 0.00 H new ATOM 0 HA ASN A 27 10.666 1.801 1.092 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.949 1.340 -1.901 1.00 0.00 H new ATOM 0 HB3 ASN A 27 12.084 0.706 -0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.183 -2.194 -0.275 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.759 -1.408 -0.407 1.00 0.00 H new ATOM 372 N GLY A 28 12.444 3.497 1.136 1.00 0.00 N ATOM 373 CA GLY A 28 13.513 4.478 1.184 1.00 0.00 C ATOM 374 C GLY A 28 13.063 5.838 0.691 1.00 0.00 C ATOM 375 O GLY A 28 13.825 6.557 0.052 1.00 0.00 O ATOM 0 H GLY A 28 12.220 3.065 2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.877 4.567 2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.349 4.132 0.577 1.00 0.00 H new ATOM 379 N GLY A 29 11.815 6.181 0.983 1.00 0.00 N ATOM 380 CA GLY A 29 11.275 7.455 0.555 1.00 0.00 C ATOM 381 C GLY A 29 10.765 7.429 -0.875 1.00 0.00 C ATOM 382 O GLY A 29 10.179 8.403 -1.343 1.00 0.00 O ATOM 0 H GLY A 29 11.166 5.597 1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.461 7.741 1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.046 8.220 0.647 1.00 0.00 H new ATOM 386 N THR A 30 10.973 6.317 -1.570 1.00 0.00 N ATOM 387 CA THR A 30 10.510 6.197 -2.940 1.00 0.00 C ATOM 388 C THR A 30 9.062 5.743 -2.959 1.00 0.00 C ATOM 389 O THR A 30 8.731 4.657 -2.477 1.00 0.00 O ATOM 390 CB THR A 30 11.363 5.204 -3.742 1.00 0.00 C ATOM 391 OG1 THR A 30 12.754 5.464 -3.518 1.00 0.00 O ATOM 392 CG2 THR A 30 11.059 5.304 -5.230 1.00 0.00 C ATOM 0 H THR A 30 11.455 5.494 -1.208 1.00 0.00 H new ATOM 0 HA THR A 30 10.600 7.179 -3.405 1.00 0.00 H new ATOM 0 HB THR A 30 11.120 4.196 -3.405 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.039 5.028 -2.688 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.676 4.591 -5.776 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.006 5.080 -5.402 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.277 6.314 -5.579 1.00 0.00 H new ATOM 400 N ILE A 31 8.211 6.583 -3.511 1.00 0.00 N ATOM 401 CA ILE A 31 6.793 6.292 -3.595 1.00 0.00 C ATOM 402 C ILE A 31 6.431 5.771 -4.980 1.00 0.00 C ATOM 403 O ILE A 31 6.821 6.351 -5.994 1.00 0.00 O ATOM 404 CB ILE A 31 5.942 7.542 -3.272 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.315 8.091 -1.891 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.455 7.210 -3.330 1.00 0.00 C ATOM 407 CD1 ILE A 31 5.592 9.372 -1.527 1.00 0.00 C ATOM 0 H ILE A 31 8.479 7.482 -3.912 1.00 0.00 H new ATOM 0 HA ILE A 31 6.574 5.523 -2.854 1.00 0.00 H new ATOM 0 HB ILE A 31 6.150 8.306 -4.021 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.095 7.334 -1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.390 8.270 -1.859 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.874 8.103 -3.100 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.199 6.858 -4.330 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.227 6.431 -2.602 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.908 9.699 -0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.831 10.145 -2.258 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.517 9.195 -1.525 1.00 0.00 H new ATOM 419 N PHE A 32 5.680 4.683 -5.013 1.00 0.00 N ATOM 420 CA PHE A 32 5.251 4.078 -6.264 1.00 0.00 C ATOM 421 C PHE A 32 3.897 3.408 -6.077 1.00 0.00 C ATOM 422 O PHE A 32 3.653 2.760 -5.065 1.00 0.00 O ATOM 423 CB PHE A 32 6.303 3.085 -6.788 1.00 0.00 C ATOM 424 CG PHE A 32 6.896 2.184 -5.736 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.237 1.038 -5.320 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.127 2.483 -5.172 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.792 0.212 -4.361 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.686 1.662 -4.213 1.00 0.00 C ATOM 429 CZ PHE A 32 8.017 0.526 -3.806 1.00 0.00 C ATOM 0 H PHE A 32 5.352 4.196 -4.179 1.00 0.00 H new ATOM 0 HA PHE A 32 5.147 4.861 -7.015 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.846 2.467 -7.561 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.108 3.646 -7.263 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.279 0.788 -5.750 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.656 3.370 -5.487 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.268 -0.678 -4.046 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.645 1.909 -3.782 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.451 -0.117 -3.054 1.00 0.00 H new ATOM 439 N ASP A 33 3.013 3.603 -7.041 1.00 0.00 N ATOM 440 CA ASP A 33 1.665 3.049 -6.979 1.00 0.00 C ATOM 441 C ASP A 33 1.687 1.523 -7.025 1.00 0.00 C ATOM 442 O ASP A 33 2.444 0.923 -7.792 1.00 0.00 O ATOM 443 CB ASP A 33 0.821 3.605 -8.132 1.00 0.00 C ATOM 444 CG ASP A 33 -0.643 3.206 -8.052 1.00 0.00 C ATOM 445 OD1 ASP A 33 -0.953 2.011 -8.236 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.482 4.096 -7.802 1.00 0.00 O ATOM 0 H ASP A 33 3.204 4.145 -7.884 1.00 0.00 H new ATOM 0 HA ASP A 33 1.218 3.345 -6.030 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.894 4.693 -8.135 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.235 3.255 -9.078 1.00 0.00 H new TER 451 ASP A 33