USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 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 84:sc= 1.39 USER MOD Set 1.2: A 21 LYS NZ :NH3+ -137:sc= 0.908 (180deg=-1.45) USER MOD Single : A 1 CYS N :NH3+ 153:sc= 0.0803 (180deg=-0.155) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 44:sc= 1.16 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= 1.29 (180deg=1.25) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0327 USER MOD Single : A 27 ASN : amide:sc= -0.0224 K(o=-0.022,f=-2.4!) USER MOD Single : A 30 THR OG1 : rot 83:sc= 0.0444 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.945 0.915 -6.265 1.00 0.00 N ATOM 2 CA CYS A 1 0.850 -0.530 -6.175 1.00 0.00 C ATOM 3 C CYS A 1 -0.573 -0.962 -6.491 1.00 0.00 C ATOM 4 O CYS A 1 -1.531 -0.396 -5.969 1.00 0.00 O ATOM 5 CB CYS A 1 1.250 -1.028 -4.781 1.00 0.00 C ATOM 6 SG CYS A 1 2.851 -0.394 -4.187 1.00 0.00 S ATOM 0 H3 CYS A 1 1.708 1.252 -5.644 1.00 0.00 H new ATOM 0 HA CYS A 1 1.539 -0.967 -6.897 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.474 -0.744 -4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.287 -2.117 -4.794 1.00 0.00 H new ATOM 11 N GLY A 2 -0.702 -1.966 -7.346 1.00 0.00 N ATOM 12 CA GLY A 2 -2.012 -2.468 -7.729 1.00 0.00 C ATOM 13 C GLY A 2 -2.669 -3.273 -6.626 1.00 0.00 C ATOM 14 O GLY A 2 -3.051 -4.423 -6.832 1.00 0.00 O ATOM 0 H GLY A 2 0.082 -2.447 -7.786 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.655 -1.629 -7.995 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.914 -3.090 -8.619 1.00 0.00 H new ATOM 18 N GLU A 3 -2.792 -2.668 -5.454 1.00 0.00 N ATOM 19 CA GLU A 3 -3.390 -3.321 -4.306 1.00 0.00 C ATOM 20 C GLU A 3 -4.259 -2.363 -3.517 1.00 0.00 C ATOM 21 O GLU A 3 -4.099 -1.143 -3.581 1.00 0.00 O ATOM 22 CB GLU A 3 -2.320 -3.869 -3.366 1.00 0.00 C ATOM 23 CG GLU A 3 -1.580 -5.082 -3.890 1.00 0.00 C ATOM 24 CD GLU A 3 -0.683 -5.685 -2.834 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.649 -5.151 -1.704 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.009 -6.689 -3.121 1.00 0.00 O ATOM 0 H GLU A 3 -2.480 -1.713 -5.275 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.999 -4.137 -4.695 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.597 -3.080 -3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.788 -4.128 -2.416 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.298 -5.829 -4.228 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.983 -4.798 -4.757 1.00 0.00 H new ATOM 33 N SER A 4 -5.151 -2.939 -2.740 1.00 0.00 N ATOM 34 CA SER A 4 -6.038 -2.190 -1.886 1.00 0.00 C ATOM 35 C SER A 4 -6.174 -2.945 -0.575 1.00 0.00 C ATOM 36 O SER A 4 -6.271 -4.171 -0.578 1.00 0.00 O ATOM 37 CB SER A 4 -7.407 -2.008 -2.551 1.00 0.00 C ATOM 38 OG SER A 4 -8.242 -1.150 -1.785 1.00 0.00 O ATOM 0 H SER A 4 -5.279 -3.949 -2.685 1.00 0.00 H new ATOM 0 HA SER A 4 -5.631 -1.195 -1.705 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.276 -1.594 -3.551 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.889 -2.979 -2.668 1.00 0.00 H new ATOM 0 HG SER A 4 -8.038 -0.216 -2.001 1.00 0.00 H new ATOM 44 N CYS A 5 -6.145 -2.226 0.535 1.00 0.00 N ATOM 45 CA CYS A 5 -6.241 -2.839 1.855 1.00 0.00 C ATOM 46 C CYS A 5 -7.639 -3.399 2.125 1.00 0.00 C ATOM 47 O CYS A 5 -8.346 -2.937 3.017 1.00 0.00 O ATOM 48 CB CYS A 5 -5.856 -1.819 2.927 1.00 0.00 C ATOM 49 SG CYS A 5 -6.691 -0.208 2.750 1.00 0.00 S ATOM 0 H CYS A 5 -6.055 -1.210 0.550 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.547 -3.679 1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.090 -2.232 3.908 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.778 -1.663 2.896 1.00 0.00 H new ATOM 54 N PHE A 6 -8.040 -4.400 1.349 1.00 0.00 N ATOM 55 CA PHE A 6 -9.345 -5.019 1.520 1.00 0.00 C ATOM 56 C PHE A 6 -9.363 -5.838 2.805 1.00 0.00 C ATOM 57 O PHE A 6 -10.384 -5.938 3.476 1.00 0.00 O ATOM 58 CB PHE A 6 -9.725 -5.875 0.297 1.00 0.00 C ATOM 59 CG PHE A 6 -8.711 -6.923 -0.093 1.00 0.00 C ATOM 60 CD1 PHE A 6 -8.602 -8.111 0.615 1.00 0.00 C ATOM 61 CD2 PHE A 6 -7.883 -6.725 -1.187 1.00 0.00 C ATOM 62 CE1 PHE A 6 -7.683 -9.074 0.245 1.00 0.00 C ATOM 63 CE2 PHE A 6 -6.964 -7.685 -1.562 1.00 0.00 C ATOM 64 CZ PHE A 6 -6.862 -8.861 -0.844 1.00 0.00 C ATOM 0 H PHE A 6 -7.479 -4.798 0.596 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.097 -4.234 1.600 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.675 -6.369 0.500 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.886 -5.213 -0.554 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.244 -8.285 1.466 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.958 -5.808 -1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.607 -9.993 0.807 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.325 -7.517 -2.416 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.142 -9.612 -1.134 1.00 0.00 H new ATOM 74 N LEU A 7 -8.209 -6.398 3.147 1.00 0.00 N ATOM 75 CA LEU A 7 -8.068 -7.189 4.358 1.00 0.00 C ATOM 76 C LEU A 7 -7.348 -6.362 5.422 1.00 0.00 C ATOM 77 O LEU A 7 -6.516 -6.868 6.172 1.00 0.00 O ATOM 78 CB LEU A 7 -7.294 -8.478 4.055 1.00 0.00 C ATOM 79 CG LEU A 7 -7.325 -9.540 5.158 1.00 0.00 C ATOM 80 CD1 LEU A 7 -8.749 -10.021 5.400 1.00 0.00 C ATOM 81 CD2 LEU A 7 -6.421 -10.708 4.796 1.00 0.00 C ATOM 0 H LEU A 7 -7.354 -6.317 2.597 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.054 -7.464 4.733 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.696 -8.916 3.141 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.255 -8.218 3.854 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.955 -9.090 6.079 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.750 -10.775 6.187 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.371 -9.179 5.704 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.148 -10.454 4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.454 -11.454 5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.762 -11.156 3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.398 -10.352 4.675 1.00 0.00 H new ATOM 93 N GLY A 8 -7.673 -5.075 5.468 1.00 0.00 N ATOM 94 CA GLY A 8 -7.057 -4.176 6.428 1.00 0.00 C ATOM 95 C GLY A 8 -5.656 -3.744 6.023 1.00 0.00 C ATOM 96 O GLY A 8 -5.331 -2.561 6.060 1.00 0.00 O ATOM 0 H GLY A 8 -8.357 -4.635 4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.684 -3.292 6.544 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.013 -4.666 7.401 1.00 0.00 H new ATOM 100 N THR A 9 -4.828 -4.701 5.639 1.00 0.00 N ATOM 101 CA THR A 9 -3.459 -4.417 5.235 1.00 0.00 C ATOM 102 C THR A 9 -3.194 -4.919 3.816 1.00 0.00 C ATOM 103 O THR A 9 -3.807 -5.890 3.370 1.00 0.00 O ATOM 104 CB THR A 9 -2.461 -5.067 6.217 1.00 0.00 C ATOM 105 OG1 THR A 9 -2.879 -4.806 7.562 1.00 0.00 O ATOM 106 CG2 THR A 9 -1.052 -4.526 6.015 1.00 0.00 C ATOM 0 H THR A 9 -5.081 -5.688 5.598 1.00 0.00 H new ATOM 0 HA THR A 9 -3.321 -3.336 5.252 1.00 0.00 H new ATOM 0 HB THR A 9 -2.446 -6.140 6.027 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.247 -5.219 8.187 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.374 -5.004 6.722 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.724 -4.737 4.997 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.049 -3.449 6.181 1.00 0.00 H new ATOM 114 N CYS A 10 -2.286 -4.246 3.115 1.00 0.00 N ATOM 115 CA CYS A 10 -1.924 -4.614 1.751 1.00 0.00 C ATOM 116 C CYS A 10 -1.060 -5.878 1.766 1.00 0.00 C ATOM 117 O CYS A 10 -0.539 -6.267 2.815 1.00 0.00 O ATOM 118 CB CYS A 10 -1.166 -3.464 1.084 1.00 0.00 C ATOM 119 SG CYS A 10 -1.901 -1.818 1.390 1.00 0.00 S ATOM 0 H CYS A 10 -1.783 -3.435 3.475 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.832 -4.813 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.137 -3.464 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.129 -3.641 0.009 1.00 0.00 H new ATOM 124 N TYR A 11 -0.900 -6.514 0.614 1.00 0.00 N ATOM 125 CA TYR A 11 -0.095 -7.722 0.526 1.00 0.00 C ATOM 126 C TYR A 11 1.365 -7.378 0.240 1.00 0.00 C ATOM 127 O TYR A 11 2.281 -7.952 0.848 1.00 0.00 O ATOM 128 CB TYR A 11 -0.635 -8.661 -0.556 1.00 0.00 C ATOM 129 CG TYR A 11 0.140 -9.955 -0.668 1.00 0.00 C ATOM 130 CD1 TYR A 11 0.374 -10.744 0.453 1.00 0.00 C ATOM 131 CD2 TYR A 11 0.648 -10.382 -1.889 1.00 0.00 C ATOM 132 CE1 TYR A 11 1.089 -11.921 0.360 1.00 0.00 C ATOM 133 CE2 TYR A 11 1.367 -11.558 -1.988 1.00 0.00 C ATOM 134 CZ TYR A 11 1.584 -12.323 -0.862 1.00 0.00 C ATOM 135 OH TYR A 11 2.306 -13.490 -0.953 1.00 0.00 O ATOM 0 H TYR A 11 -1.315 -6.215 -0.268 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.153 -8.232 1.487 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.679 -8.889 -0.341 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.612 -8.148 -1.517 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.010 -10.431 1.412 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.478 -9.786 -2.774 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.260 -12.524 1.240 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.757 -11.876 -2.943 1.00 0.00 H new ATOM 0 HH TYR A 11 2.583 -13.632 -1.882 1.00 0.00 H new ATOM 145 N THR A 12 1.585 -6.446 -0.678 1.00 0.00 N ATOM 146 CA THR A 12 2.932 -6.038 -1.024 1.00 0.00 C ATOM 147 C THR A 12 3.524 -5.173 0.083 1.00 0.00 C ATOM 148 O THR A 12 3.113 -4.029 0.299 1.00 0.00 O ATOM 149 CB THR A 12 2.983 -5.287 -2.374 1.00 0.00 C ATOM 150 OG1 THR A 12 2.493 -6.137 -3.418 1.00 0.00 O ATOM 151 CG2 THR A 12 4.409 -4.865 -2.705 1.00 0.00 C ATOM 0 H THR A 12 0.849 -5.962 -1.192 1.00 0.00 H new ATOM 0 HA THR A 12 3.528 -6.944 -1.131 1.00 0.00 H new ATOM 0 HB THR A 12 2.360 -4.396 -2.293 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.679 -6.591 -3.115 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.420 -4.338 -3.659 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.784 -4.206 -1.922 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.044 -5.749 -2.771 1.00 0.00 H new ATOM 159 N LYS A 13 4.494 -5.742 0.783 1.00 0.00 N ATOM 160 CA LYS A 13 5.162 -5.053 1.872 1.00 0.00 C ATOM 161 C LYS A 13 5.946 -3.873 1.332 1.00 0.00 C ATOM 162 O LYS A 13 6.824 -4.021 0.483 1.00 0.00 O ATOM 163 CB LYS A 13 6.060 -6.010 2.684 1.00 0.00 C ATOM 164 CG LYS A 13 6.924 -6.969 1.859 1.00 0.00 C ATOM 165 CD LYS A 13 6.107 -8.097 1.227 1.00 0.00 C ATOM 166 CE LYS A 13 5.279 -8.853 2.259 1.00 0.00 C ATOM 167 NZ LYS A 13 4.247 -9.717 1.618 1.00 0.00 N ATOM 0 H LYS A 13 4.837 -6.687 0.612 1.00 0.00 H new ATOM 0 HA LYS A 13 4.405 -4.678 2.560 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.716 -5.413 3.318 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.426 -6.600 3.346 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.433 -6.410 1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.696 -7.398 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.446 -7.683 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.779 -8.792 0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.937 -9.468 2.873 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.793 -8.141 2.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.857 -10.374 2.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.483 -9.122 1.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.680 -10.259 0.843 1.00 0.00 H new ATOM 181 N GLY A 14 5.573 -2.700 1.802 1.00 0.00 N ATOM 182 CA GLY A 14 6.183 -1.478 1.347 1.00 0.00 C ATOM 183 C GLY A 14 5.113 -0.552 0.825 1.00 0.00 C ATOM 184 O GLY A 14 5.238 0.671 0.893 1.00 0.00 O ATOM 0 H GLY A 14 4.844 -2.572 2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.725 -1.002 2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.910 -1.691 0.563 1.00 0.00 H new ATOM 188 N CYS A 15 4.042 -1.157 0.320 1.00 0.00 N ATOM 189 CA CYS A 15 2.911 -0.411 -0.203 1.00 0.00 C ATOM 190 C CYS A 15 1.928 -0.106 0.923 1.00 0.00 C ATOM 191 O CYS A 15 1.332 -1.010 1.507 1.00 0.00 O ATOM 192 CB CYS A 15 2.227 -1.205 -1.324 1.00 0.00 C ATOM 193 SG CYS A 15 3.347 -1.665 -2.685 1.00 0.00 S ATOM 0 H CYS A 15 3.937 -2.170 0.264 1.00 0.00 H new ATOM 0 HA CYS A 15 3.264 0.532 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.792 -2.111 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.405 -0.613 -1.726 1.00 0.00 H new ATOM 198 N SER A 16 1.771 1.172 1.228 1.00 0.00 N ATOM 199 CA SER A 16 0.875 1.608 2.284 1.00 0.00 C ATOM 200 C SER A 16 -0.462 2.031 1.696 1.00 0.00 C ATOM 201 O SER A 16 -0.501 2.742 0.693 1.00 0.00 O ATOM 202 CB SER A 16 1.509 2.764 3.057 1.00 0.00 C ATOM 203 OG SER A 16 2.794 2.406 3.535 1.00 0.00 O ATOM 0 H SER A 16 2.259 1.932 0.753 1.00 0.00 H new ATOM 0 HA SER A 16 0.703 0.779 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.587 3.639 2.412 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.869 3.041 3.895 1.00 0.00 H new ATOM 0 HG SER A 16 3.183 3.160 4.025 1.00 0.00 H new ATOM 209 N CYS A 17 -1.552 1.585 2.305 1.00 0.00 N ATOM 210 CA CYS A 17 -2.880 1.921 1.815 1.00 0.00 C ATOM 211 C CYS A 17 -3.179 3.396 2.060 1.00 0.00 C ATOM 212 O CYS A 17 -3.341 3.831 3.199 1.00 0.00 O ATOM 213 CB CYS A 17 -3.939 1.046 2.490 1.00 0.00 C ATOM 214 SG CYS A 17 -5.466 0.835 1.513 1.00 0.00 S ATOM 0 H CYS A 17 -1.543 0.992 3.135 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.908 1.733 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.510 0.064 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.195 1.484 3.455 1.00 0.00 H new ATOM 219 N GLY A 18 -3.242 4.152 0.976 1.00 0.00 N ATOM 220 CA GLY A 18 -3.520 5.566 1.054 1.00 0.00 C ATOM 221 C GLY A 18 -5.003 5.841 1.169 1.00 0.00 C ATOM 222 O GLY A 18 -5.807 4.967 0.829 1.00 0.00 O ATOM 0 H GLY A 18 -3.102 3.802 0.028 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.004 5.991 1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.126 6.063 0.168 1.00 0.00 H new ATOM 226 N GLU A 19 -5.333 7.043 1.661 1.00 0.00 N ATOM 227 CA GLU A 19 -6.711 7.516 1.882 1.00 0.00 C ATOM 228 C GLU A 19 -7.708 7.016 0.837 1.00 0.00 C ATOM 229 O GLU A 19 -8.792 6.547 1.178 1.00 0.00 O ATOM 230 CB GLU A 19 -6.721 9.046 1.871 1.00 0.00 C ATOM 231 CG GLU A 19 -7.796 9.660 2.753 1.00 0.00 C ATOM 232 CD GLU A 19 -7.534 9.441 4.232 1.00 0.00 C ATOM 233 OE1 GLU A 19 -6.482 8.857 4.571 1.00 0.00 O ATOM 234 OE2 GLU A 19 -8.375 9.863 5.051 1.00 0.00 O ATOM 0 H GLU A 19 -4.631 7.734 1.924 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.027 7.113 2.844 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.746 9.409 2.197 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.863 9.392 0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.857 10.730 2.553 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.763 9.231 2.492 1.00 0.00 H new ATOM 241 N TRP A 20 -7.344 7.126 -0.435 1.00 0.00 N ATOM 242 CA TRP A 20 -8.213 6.697 -1.530 1.00 0.00 C ATOM 243 C TRP A 20 -8.220 5.163 -1.659 1.00 0.00 C ATOM 244 O TRP A 20 -8.415 4.613 -2.741 1.00 0.00 O ATOM 245 CB TRP A 20 -7.739 7.367 -2.825 1.00 0.00 C ATOM 246 CG TRP A 20 -8.729 7.330 -3.950 1.00 0.00 C ATOM 247 CD1 TRP A 20 -10.076 7.118 -3.867 1.00 0.00 C ATOM 248 CD2 TRP A 20 -8.441 7.543 -5.333 1.00 0.00 C ATOM 249 NE1 TRP A 20 -10.637 7.165 -5.122 1.00 0.00 N ATOM 250 CE2 TRP A 20 -9.652 7.427 -6.038 1.00 0.00 C ATOM 251 CE3 TRP A 20 -7.269 7.814 -6.041 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -9.724 7.576 -7.421 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -7.341 7.962 -7.414 1.00 0.00 C ATOM 254 CH2 TRP A 20 -8.561 7.842 -8.092 1.00 0.00 C ATOM 0 H TRP A 20 -6.449 7.510 -0.737 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.239 7.001 -1.325 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.493 8.407 -2.610 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -6.819 6.882 -3.153 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.620 6.940 -2.951 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -11.625 7.027 -5.336 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -6.324 7.906 -5.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.664 7.485 -7.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -6.442 8.174 -7.973 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.584 7.962 -9.165 1.00 0.00 H new ATOM 265 N LYS A 21 -8.007 4.501 -0.526 1.00 0.00 N ATOM 266 CA LYS A 21 -7.976 3.046 -0.420 1.00 0.00 C ATOM 267 C LYS A 21 -7.048 2.430 -1.464 1.00 0.00 C ATOM 268 O LYS A 21 -7.370 1.399 -2.066 1.00 0.00 O ATOM 269 CB LYS A 21 -9.389 2.471 -0.545 1.00 0.00 C ATOM 270 CG LYS A 21 -9.550 1.123 0.134 1.00 0.00 C ATOM 271 CD LYS A 21 -10.933 0.539 -0.092 1.00 0.00 C ATOM 272 CE LYS A 21 -11.096 -0.786 0.635 1.00 0.00 C ATOM 273 NZ LYS A 21 -10.032 -1.759 0.264 1.00 0.00 N ATOM 0 H LYS A 21 -7.847 4.972 0.365 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.581 2.790 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.100 3.175 -0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.641 2.371 -1.601 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.797 0.432 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.372 1.231 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.689 1.243 0.256 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.099 0.394 -1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.072 -0.615 1.711 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.073 -1.210 0.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.455 -2.698 0.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.569 -1.449 -0.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.327 -1.811 1.027 1.00 0.00 H new ATOM 287 N LEU A 22 -5.896 3.057 -1.681 1.00 0.00 N ATOM 288 CA LEU A 22 -4.939 2.549 -2.668 1.00 0.00 C ATOM 289 C LEU A 22 -3.548 2.426 -2.071 1.00 0.00 C ATOM 290 O LEU A 22 -2.980 3.405 -1.595 1.00 0.00 O ATOM 291 CB LEU A 22 -4.893 3.458 -3.902 1.00 0.00 C ATOM 292 CG LEU A 22 -6.152 3.445 -4.771 1.00 0.00 C ATOM 293 CD1 LEU A 22 -6.008 4.420 -5.929 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.428 2.041 -5.291 1.00 0.00 C ATOM 0 H LEU A 22 -5.602 3.905 -1.197 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.277 1.558 -2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.709 4.481 -3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.043 3.164 -4.518 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.997 3.758 -4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.912 4.398 -6.537 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.856 5.427 -5.540 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.152 4.134 -6.541 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.327 2.051 -5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.582 1.702 -5.889 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.572 1.363 -4.450 1.00 0.00 H new ATOM 306 N CYS A 23 -3.007 1.219 -2.097 1.00 0.00 N ATOM 307 CA CYS A 23 -1.682 0.960 -1.550 1.00 0.00 C ATOM 308 C CYS A 23 -0.581 1.506 -2.459 1.00 0.00 C ATOM 309 O CYS A 23 -0.557 1.226 -3.654 1.00 0.00 O ATOM 310 CB CYS A 23 -1.489 -0.544 -1.346 1.00 0.00 C ATOM 311 SG CYS A 23 -2.806 -1.338 -0.362 1.00 0.00 S ATOM 0 H CYS A 23 -3.466 0.399 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.610 1.473 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.437 -1.028 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.531 -0.713 -0.854 1.00 0.00 H new ATOM 316 N TYR A 24 0.346 2.259 -1.878 1.00 0.00 N ATOM 317 CA TYR A 24 1.459 2.813 -2.632 1.00 0.00 C ATOM 318 C TYR A 24 2.765 2.580 -1.883 1.00 0.00 C ATOM 319 O TYR A 24 2.846 2.779 -0.672 1.00 0.00 O ATOM 320 CB TYR A 24 1.247 4.306 -2.948 1.00 0.00 C ATOM 321 CG TYR A 24 0.760 5.156 -1.789 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.543 5.368 -0.659 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.485 5.770 -1.842 1.00 0.00 C ATOM 324 CE1 TYR A 24 1.095 6.158 0.383 1.00 0.00 C ATOM 325 CE2 TYR A 24 -0.937 6.563 -0.807 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.144 6.752 0.303 1.00 0.00 C ATOM 327 OH TYR A 24 -0.593 7.543 1.337 1.00 0.00 O ATOM 0 H TYR A 24 0.347 2.499 -0.887 1.00 0.00 H new ATOM 0 HA TYR A 24 1.513 2.295 -3.590 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.188 4.720 -3.309 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.528 4.388 -3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.518 4.907 -0.595 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.111 5.624 -2.710 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.714 6.308 1.255 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.908 7.033 -0.867 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.485 7.887 1.122 1.00 0.00 H new ATOM 337 N GLY A 25 3.764 2.118 -2.606 1.00 0.00 N ATOM 338 CA GLY A 25 5.049 1.821 -2.017 1.00 0.00 C ATOM 339 C GLY A 25 5.822 3.053 -1.615 1.00 0.00 C ATOM 340 O GLY A 25 5.706 4.105 -2.241 1.00 0.00 O ATOM 0 H GLY A 25 3.708 1.940 -3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.902 1.191 -1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.642 1.245 -2.727 1.00 0.00 H new ATOM 344 N THR A 26 6.615 2.911 -0.569 1.00 0.00 N ATOM 345 CA THR A 26 7.442 3.992 -0.058 1.00 0.00 C ATOM 346 C THR A 26 8.723 3.393 0.511 1.00 0.00 C ATOM 347 O THR A 26 9.029 3.508 1.699 1.00 0.00 O ATOM 348 CB THR A 26 6.703 4.819 1.018 1.00 0.00 C ATOM 349 OG1 THR A 26 5.375 5.124 0.567 1.00 0.00 O ATOM 350 CG2 THR A 26 7.441 6.119 1.313 1.00 0.00 C ATOM 0 H THR A 26 6.705 2.039 -0.047 1.00 0.00 H new ATOM 0 HA THR A 26 7.677 4.675 -0.874 1.00 0.00 H new ATOM 0 HB THR A 26 6.661 4.226 1.931 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.909 5.647 1.252 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.899 6.681 2.074 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.444 5.894 1.675 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.509 6.714 0.402 1.00 0.00 H new ATOM 358 N ASN A 27 9.457 2.722 -0.360 1.00 0.00 N ATOM 359 CA ASN A 27 10.697 2.062 0.024 1.00 0.00 C ATOM 360 C ASN A 27 11.880 2.998 -0.137 1.00 0.00 C ATOM 361 O ASN A 27 12.143 3.483 -1.232 1.00 0.00 O ATOM 362 CB ASN A 27 10.913 0.797 -0.814 1.00 0.00 C ATOM 363 CG ASN A 27 9.886 -0.283 -0.525 1.00 0.00 C ATOM 364 OD1 ASN A 27 8.682 -0.060 -0.629 1.00 0.00 O ATOM 365 ND2 ASN A 27 10.357 -1.467 -0.163 1.00 0.00 N ATOM 0 H ASN A 27 9.215 2.619 -1.345 1.00 0.00 H new ATOM 0 HA ASN A 27 10.618 1.781 1.074 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.873 1.056 -1.872 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.911 0.404 -0.620 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.713 -2.232 0.040 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.364 -1.614 -0.088 1.00 0.00 H new ATOM 372 N GLY A 28 12.586 3.246 0.961 1.00 0.00 N ATOM 373 CA GLY A 28 13.740 4.129 0.926 1.00 0.00 C ATOM 374 C GLY A 28 13.391 5.509 0.409 1.00 0.00 C ATOM 375 O GLY A 28 14.176 6.133 -0.299 1.00 0.00 O ATOM 0 H GLY A 28 12.380 2.850 1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.160 4.214 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.511 3.690 0.293 1.00 0.00 H new ATOM 379 N GLY A 29 12.202 5.982 0.762 1.00 0.00 N ATOM 380 CA GLY A 29 11.761 7.289 0.321 1.00 0.00 C ATOM 381 C GLY A 29 11.243 7.286 -1.107 1.00 0.00 C ATOM 382 O GLY A 29 10.848 8.325 -1.627 1.00 0.00 O ATOM 0 H GLY A 29 11.534 5.481 1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.975 7.646 0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.590 7.993 0.400 1.00 0.00 H new ATOM 386 N THR A 30 11.233 6.119 -1.742 1.00 0.00 N ATOM 387 CA THR A 30 10.745 6.010 -3.106 1.00 0.00 C ATOM 388 C THR A 30 9.268 5.645 -3.106 1.00 0.00 C ATOM 389 O THR A 30 8.874 4.605 -2.572 1.00 0.00 O ATOM 390 CB THR A 30 11.521 4.948 -3.897 1.00 0.00 C ATOM 391 OG1 THR A 30 12.930 5.126 -3.697 1.00 0.00 O ATOM 392 CG2 THR A 30 11.204 5.034 -5.384 1.00 0.00 C ATOM 0 H THR A 30 11.556 5.242 -1.334 1.00 0.00 H new ATOM 0 HA THR A 30 10.891 6.978 -3.585 1.00 0.00 H new ATOM 0 HB THR A 30 11.218 3.965 -3.535 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.197 4.700 -2.856 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.767 4.271 -5.921 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.137 4.874 -5.538 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.481 6.019 -5.759 1.00 0.00 H new ATOM 400 N ILE A 31 8.465 6.502 -3.708 1.00 0.00 N ATOM 401 CA ILE A 31 7.029 6.283 -3.789 1.00 0.00 C ATOM 402 C ILE A 31 6.657 5.722 -5.156 1.00 0.00 C ATOM 403 O ILE A 31 7.099 6.230 -6.187 1.00 0.00 O ATOM 404 CB ILE A 31 6.219 7.583 -3.528 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.443 8.103 -2.102 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.732 7.351 -3.765 1.00 0.00 C ATOM 407 CD1 ILE A 31 7.702 8.928 -1.933 1.00 0.00 C ATOM 0 H ILE A 31 8.784 7.363 -4.152 1.00 0.00 H new ATOM 0 HA ILE A 31 6.772 5.566 -3.009 1.00 0.00 H new ATOM 0 HB ILE A 31 6.577 8.336 -4.230 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.584 8.707 -1.808 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.484 7.254 -1.420 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.185 8.275 -3.576 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.572 7.039 -4.797 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.373 6.573 -3.091 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.785 9.257 -0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.571 8.323 -2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.657 9.799 -2.587 1.00 0.00 H new ATOM 419 N PHE A 32 5.841 4.678 -5.157 1.00 0.00 N ATOM 420 CA PHE A 32 5.398 4.046 -6.390 1.00 0.00 C ATOM 421 C PHE A 32 4.033 3.403 -6.184 1.00 0.00 C ATOM 422 O PHE A 32 3.778 2.793 -5.151 1.00 0.00 O ATOM 423 CB PHE A 32 6.432 3.020 -6.886 1.00 0.00 C ATOM 424 CG PHE A 32 6.977 2.108 -5.816 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.269 0.992 -5.401 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.210 2.366 -5.238 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.779 0.154 -4.425 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.724 1.534 -4.264 1.00 0.00 C ATOM 429 CZ PHE A 32 8.008 0.427 -3.856 1.00 0.00 C ATOM 0 H PHE A 32 5.470 4.248 -4.310 1.00 0.00 H new ATOM 0 HA PHE A 32 5.304 4.810 -7.161 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.974 2.411 -7.665 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.263 3.555 -7.346 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.309 0.774 -5.844 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.776 3.230 -5.554 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.217 -0.712 -4.108 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.685 1.749 -3.822 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.408 -0.225 -3.093 1.00 0.00 H new ATOM 439 N ASP A 33 3.154 3.573 -7.159 1.00 0.00 N ATOM 440 CA ASP A 33 1.799 3.032 -7.084 1.00 0.00 C ATOM 441 C ASP A 33 1.820 1.505 -7.067 1.00 0.00 C ATOM 442 O ASP A 33 2.606 0.876 -7.780 1.00 0.00 O ATOM 443 CB ASP A 33 0.972 3.530 -8.273 1.00 0.00 C ATOM 444 CG ASP A 33 -0.513 3.258 -8.117 1.00 0.00 C ATOM 445 OD1 ASP A 33 -0.933 2.849 -7.015 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.258 3.477 -9.094 1.00 0.00 O ATOM 0 H ASP A 33 3.353 4.084 -8.019 1.00 0.00 H new ATOM 0 HA ASP A 33 1.343 3.378 -6.156 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.129 4.602 -8.394 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.330 3.050 -9.184 1.00 0.00 H new TER 451 ASP A 33