USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -143:sc= -0.0712 (180deg=-1.62) USER MOD Single : A 12 LYS NZ :NH3+ -112:sc= 0 (180deg=-0.0219) USER MOD Single : A 13 SER OG : rot 51:sc= 0.0248 USER MOD Single : A 14 THR OG1 : rot -160:sc= -0.0168 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.242 K(o=-0.24,f=-1.6) USER MOD Single : A 23 SER OG : rot 150:sc= -0.103 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.000 7.918 6.903 1.00 0.00 N ATOM 2 CA GLY A 1 11.037 8.370 5.856 1.00 0.00 C ATOM 3 C GLY A 1 10.199 7.180 5.375 1.00 0.00 C ATOM 4 O GLY A 1 10.728 6.160 4.975 1.00 0.00 O ATOM 0 H1 GLY A 1 12.566 8.728 7.227 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.476 7.519 7.708 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.630 7.192 6.505 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.386 9.146 6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.577 8.809 5.017 1.00 0.00 H new ATOM 10 N CYS A 2 8.895 7.306 5.410 1.00 0.00 N ATOM 11 CA CYS A 2 8.013 6.183 4.956 1.00 0.00 C ATOM 12 C CYS A 2 7.806 6.237 3.431 1.00 0.00 C ATOM 13 O CYS A 2 8.426 7.025 2.741 1.00 0.00 O ATOM 14 CB CYS A 2 6.686 6.387 5.698 1.00 0.00 C ATOM 15 SG CYS A 2 5.951 7.971 5.222 1.00 0.00 S ATOM 0 H CYS A 2 8.402 8.138 5.733 1.00 0.00 H new ATOM 0 HA CYS A 2 8.450 5.208 5.172 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.000 5.573 5.464 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.854 6.363 6.775 1.00 0.00 H new ATOM 20 N GLY A 3 6.944 5.397 2.904 1.00 0.00 N ATOM 21 CA GLY A 3 6.703 5.386 1.427 1.00 0.00 C ATOM 22 C GLY A 3 5.659 6.445 1.053 1.00 0.00 C ATOM 23 O GLY A 3 5.901 7.632 1.168 1.00 0.00 O ATOM 0 H GLY A 3 6.398 4.719 3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.636 5.581 0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.359 4.400 1.115 1.00 0.00 H new ATOM 27 N GLY A 4 4.504 6.023 0.598 1.00 0.00 N ATOM 28 CA GLY A 4 3.442 7.001 0.208 1.00 0.00 C ATOM 29 C GLY A 4 2.282 6.262 -0.470 1.00 0.00 C ATOM 30 O GLY A 4 1.598 5.467 0.149 1.00 0.00 O ATOM 0 H GLY A 4 4.251 5.042 0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.082 7.532 1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.854 7.749 -0.469 1.00 0.00 H new ATOM 34 N LEU A 5 2.060 6.518 -1.737 1.00 0.00 N ATOM 35 CA LEU A 5 0.946 5.830 -2.464 1.00 0.00 C ATOM 36 C LEU A 5 1.495 4.869 -3.534 1.00 0.00 C ATOM 37 O LEU A 5 0.754 4.353 -4.349 1.00 0.00 O ATOM 38 CB LEU A 5 0.139 6.958 -3.116 1.00 0.00 C ATOM 39 CG LEU A 5 -1.350 6.760 -2.817 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.041 8.123 -2.731 1.00 0.00 C ATOM 41 CD2 LEU A 5 -1.990 5.932 -3.936 1.00 0.00 C ATOM 0 H LEU A 5 2.602 7.174 -2.299 1.00 0.00 H new ATOM 0 HA LEU A 5 0.338 5.225 -1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.472 7.924 -2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.307 6.964 -4.193 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.462 6.237 -1.868 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.101 7.981 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.587 8.712 -1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.929 8.648 -3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.050 5.791 -3.724 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.877 6.455 -4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.499 4.960 -3.996 1.00 0.00 H new ATOM 53 N MET A 6 2.784 4.618 -3.531 1.00 0.00 N ATOM 54 CA MET A 6 3.374 3.685 -4.540 1.00 0.00 C ATOM 55 C MET A 6 4.586 2.954 -3.938 1.00 0.00 C ATOM 56 O MET A 6 5.559 2.682 -4.617 1.00 0.00 O ATOM 57 CB MET A 6 3.801 4.579 -5.707 1.00 0.00 C ATOM 58 CG MET A 6 3.692 3.803 -7.021 1.00 0.00 C ATOM 59 SD MET A 6 3.724 4.965 -8.409 1.00 0.00 S ATOM 60 CE MET A 6 3.594 3.741 -9.735 1.00 0.00 C ATOM 0 H MET A 6 3.451 5.020 -2.873 1.00 0.00 H new ATOM 0 HA MET A 6 2.669 2.917 -4.858 1.00 0.00 H new ATOM 0 HB2 MET A 6 3.171 5.468 -5.746 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.826 4.920 -5.560 1.00 0.00 H new ATOM 0 HG2 MET A 6 4.515 3.094 -7.107 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.769 3.223 -7.039 1.00 0.00 H new ATOM 0 HE1 MET A 6 4.207 4.054 -10.580 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.942 2.774 -9.373 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.554 3.657 -10.052 1.00 0.00 H new ATOM 70 N ALA A 7 4.527 2.631 -2.666 1.00 0.00 N ATOM 71 CA ALA A 7 5.669 1.915 -2.015 1.00 0.00 C ATOM 72 C ALA A 7 5.705 0.457 -2.483 1.00 0.00 C ATOM 73 O ALA A 7 4.727 -0.256 -2.374 1.00 0.00 O ATOM 74 CB ALA A 7 5.390 1.987 -0.510 1.00 0.00 C ATOM 0 H ALA A 7 3.738 2.833 -2.052 1.00 0.00 H new ATOM 0 HA ALA A 7 6.631 2.360 -2.267 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.188 1.481 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.344 3.030 -0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.439 1.501 -0.293 1.00 0.00 H new ATOM 80 N GLY A 8 6.823 0.010 -3.002 1.00 0.00 N ATOM 81 CA GLY A 8 6.922 -1.402 -3.480 1.00 0.00 C ATOM 82 C GLY A 8 6.561 -2.359 -2.339 1.00 0.00 C ATOM 83 O GLY A 8 7.238 -2.416 -1.330 1.00 0.00 O ATOM 0 H GLY A 8 7.672 0.564 -3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.251 -1.558 -4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.933 -1.607 -3.833 1.00 0.00 H new ATOM 87 N CYS A 9 5.492 -3.099 -2.491 1.00 0.00 N ATOM 88 CA CYS A 9 5.071 -4.048 -1.418 1.00 0.00 C ATOM 89 C CYS A 9 5.650 -5.445 -1.683 1.00 0.00 C ATOM 90 O CYS A 9 6.675 -5.805 -1.134 1.00 0.00 O ATOM 91 CB CYS A 9 3.540 -4.056 -1.480 1.00 0.00 C ATOM 92 SG CYS A 9 2.890 -5.386 -0.440 1.00 0.00 S ATOM 0 H CYS A 9 4.891 -3.086 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 9 5.431 -3.752 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.149 -3.096 -1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.210 -4.193 -2.510 1.00 0.00 H new ATOM 97 N ASP A 10 5.006 -6.228 -2.521 1.00 0.00 N ATOM 98 CA ASP A 10 5.511 -7.605 -2.831 1.00 0.00 C ATOM 99 C ASP A 10 5.813 -8.376 -1.533 1.00 0.00 C ATOM 100 O ASP A 10 6.931 -8.796 -1.294 1.00 0.00 O ATOM 101 CB ASP A 10 6.788 -7.386 -3.654 1.00 0.00 C ATOM 102 CG ASP A 10 6.418 -6.971 -5.081 1.00 0.00 C ATOM 103 OD1 ASP A 10 6.153 -5.798 -5.288 1.00 0.00 O ATOM 104 OD2 ASP A 10 6.408 -7.835 -5.942 1.00 0.00 O ATOM 0 H ASP A 10 4.147 -5.969 -3.006 1.00 0.00 H new ATOM 0 HA ASP A 10 4.778 -8.200 -3.376 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.404 -6.616 -3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.381 -8.300 -3.673 1.00 0.00 H new ATOM 109 N GLY A 11 4.823 -8.560 -0.694 1.00 0.00 N ATOM 110 CA GLY A 11 5.042 -9.294 0.585 1.00 0.00 C ATOM 111 C GLY A 11 3.694 -9.516 1.271 1.00 0.00 C ATOM 112 O GLY A 11 2.690 -9.757 0.624 1.00 0.00 O ATOM 0 H GLY A 11 3.869 -8.231 -0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.527 -10.251 0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.706 -8.725 1.236 1.00 0.00 H new ATOM 116 N LYS A 12 3.661 -9.432 2.573 1.00 0.00 N ATOM 117 CA LYS A 12 2.374 -9.631 3.309 1.00 0.00 C ATOM 118 C LYS A 12 2.090 -8.451 4.260 1.00 0.00 C ATOM 119 O LYS A 12 0.984 -8.298 4.745 1.00 0.00 O ATOM 120 CB LYS A 12 2.560 -10.938 4.089 1.00 0.00 C ATOM 121 CG LYS A 12 3.591 -10.751 5.210 1.00 0.00 C ATOM 122 CD LYS A 12 4.806 -11.643 4.944 1.00 0.00 C ATOM 123 CE LYS A 12 5.847 -11.439 6.050 1.00 0.00 C ATOM 124 NZ LYS A 12 6.620 -10.230 5.643 1.00 0.00 N ATOM 0 H LYS A 12 4.470 -9.234 3.162 1.00 0.00 H new ATOM 0 HA LYS A 12 1.521 -9.680 2.632 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.607 -11.255 4.512 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.887 -11.728 3.414 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.899 -9.707 5.264 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.146 -11.003 6.173 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.501 -12.689 4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.240 -11.403 3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.369 -11.293 7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.497 -12.309 6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.592 -10.506 5.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.166 -9.789 4.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.642 -9.551 6.430 1.00 0.00 H new ATOM 138 N SER A 13 3.072 -7.616 4.526 1.00 0.00 N ATOM 139 CA SER A 13 2.852 -6.455 5.439 1.00 0.00 C ATOM 140 C SER A 13 3.923 -5.384 5.194 1.00 0.00 C ATOM 141 O SER A 13 4.665 -5.014 6.087 1.00 0.00 O ATOM 142 CB SER A 13 2.964 -7.031 6.855 1.00 0.00 C ATOM 143 OG SER A 13 1.685 -6.999 7.477 1.00 0.00 O ATOM 0 H SER A 13 4.016 -7.693 4.147 1.00 0.00 H new ATOM 0 HA SER A 13 1.886 -5.976 5.278 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.337 -8.055 6.815 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.680 -6.454 7.440 1.00 0.00 H new ATOM 0 HG SER A 13 1.022 -7.409 6.883 1.00 0.00 H new ATOM 149 N THR A 14 4.008 -4.882 3.984 1.00 0.00 N ATOM 150 CA THR A 14 5.030 -3.829 3.672 1.00 0.00 C ATOM 151 C THR A 14 4.813 -2.601 4.572 1.00 0.00 C ATOM 152 O THR A 14 3.695 -2.283 4.939 1.00 0.00 O ATOM 153 CB THR A 14 4.813 -3.470 2.192 1.00 0.00 C ATOM 154 OG1 THR A 14 5.832 -2.571 1.768 1.00 0.00 O ATOM 155 CG2 THR A 14 3.439 -2.814 2.001 1.00 0.00 C ATOM 0 H THR A 14 3.415 -5.155 3.200 1.00 0.00 H new ATOM 0 HA THR A 14 6.047 -4.177 3.850 1.00 0.00 H new ATOM 0 HB THR A 14 4.856 -4.382 1.596 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.537 -2.100 0.961 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.298 -2.565 0.949 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.658 -3.506 2.318 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.383 -1.905 2.600 1.00 0.00 H new ATOM 163 N PHE A 15 5.868 -1.914 4.936 1.00 0.00 N ATOM 164 CA PHE A 15 5.713 -0.715 5.819 1.00 0.00 C ATOM 165 C PHE A 15 5.452 0.542 4.978 1.00 0.00 C ATOM 166 O PHE A 15 6.159 0.824 4.030 1.00 0.00 O ATOM 167 CB PHE A 15 7.036 -0.598 6.585 1.00 0.00 C ATOM 168 CG PHE A 15 6.871 -1.220 7.953 1.00 0.00 C ATOM 169 CD1 PHE A 15 6.777 -2.611 8.083 1.00 0.00 C ATOM 170 CD2 PHE A 15 6.805 -0.405 9.091 1.00 0.00 C ATOM 171 CE1 PHE A 15 6.617 -3.188 9.348 1.00 0.00 C ATOM 172 CE2 PHE A 15 6.646 -0.983 10.356 1.00 0.00 C ATOM 173 CZ PHE A 15 6.552 -2.374 10.485 1.00 0.00 C ATOM 0 H PHE A 15 6.826 -2.130 4.661 1.00 0.00 H new ATOM 0 HA PHE A 15 4.866 -0.815 6.498 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.834 -1.100 6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 15 7.324 0.449 6.680 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.828 -3.239 7.206 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.877 0.668 8.992 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.544 -4.261 9.447 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.596 -0.355 11.233 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.429 -2.819 11.461 1.00 0.00 H new ATOM 183 N CYS A 16 4.432 1.289 5.325 1.00 0.00 N ATOM 184 CA CYS A 16 4.097 2.528 4.556 1.00 0.00 C ATOM 185 C CYS A 16 4.018 3.736 5.504 1.00 0.00 C ATOM 186 O CYS A 16 4.508 3.692 6.617 1.00 0.00 O ATOM 187 CB CYS A 16 2.729 2.242 3.929 1.00 0.00 C ATOM 188 SG CYS A 16 2.841 0.779 2.868 1.00 0.00 S ATOM 0 H CYS A 16 3.814 1.092 6.112 1.00 0.00 H new ATOM 0 HA CYS A 16 4.849 2.767 3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.986 2.081 4.710 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.398 3.102 3.346 1.00 0.00 H new ATOM 193 N CYS A 17 3.406 4.815 5.071 1.00 0.00 N ATOM 194 CA CYS A 17 3.296 6.020 5.951 1.00 0.00 C ATOM 195 C CYS A 17 2.137 5.841 6.943 1.00 0.00 C ATOM 196 O CYS A 17 2.331 5.391 8.057 1.00 0.00 O ATOM 197 CB CYS A 17 3.033 7.196 5.002 1.00 0.00 C ATOM 198 SG CYS A 17 4.475 7.463 3.941 1.00 0.00 S ATOM 0 H CYS A 17 2.980 4.911 4.149 1.00 0.00 H new ATOM 0 HA CYS A 17 4.196 6.184 6.543 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.153 6.992 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.821 8.098 5.576 1.00 0.00 H new ATOM 203 N SER A 18 0.936 6.185 6.547 1.00 0.00 N ATOM 204 CA SER A 18 -0.240 6.033 7.458 1.00 0.00 C ATOM 205 C SER A 18 -1.532 6.017 6.636 1.00 0.00 C ATOM 206 O SER A 18 -1.789 6.912 5.851 1.00 0.00 O ATOM 207 CB SER A 18 -0.199 7.253 8.380 1.00 0.00 C ATOM 208 OG SER A 18 -0.111 6.817 9.731 1.00 0.00 O ATOM 0 H SER A 18 0.719 6.567 5.626 1.00 0.00 H new ATOM 0 HA SER A 18 -0.208 5.103 8.026 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.656 7.882 8.132 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.093 7.860 8.239 1.00 0.00 H new ATOM 0 HG SER A 18 -0.083 7.596 10.325 1.00 0.00 H new ATOM 214 N GLY A 19 -2.341 5.002 6.803 1.00 0.00 N ATOM 215 CA GLY A 19 -3.614 4.917 6.026 1.00 0.00 C ATOM 216 C GLY A 19 -3.345 4.324 4.635 1.00 0.00 C ATOM 217 O GLY A 19 -4.128 4.501 3.721 1.00 0.00 O ATOM 0 H GLY A 19 -2.174 4.227 7.445 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.335 4.298 6.560 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.056 5.908 5.928 1.00 0.00 H new ATOM 221 N TYR A 20 -2.245 3.623 4.465 1.00 0.00 N ATOM 222 CA TYR A 20 -1.931 3.022 3.133 1.00 0.00 C ATOM 223 C TYR A 20 -1.797 1.500 3.256 1.00 0.00 C ATOM 224 O TYR A 20 -1.088 0.998 4.109 1.00 0.00 O ATOM 225 CB TYR A 20 -0.591 3.635 2.711 1.00 0.00 C ATOM 226 CG TYR A 20 -0.780 5.083 2.318 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.664 5.423 1.286 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.064 6.083 2.983 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.832 6.763 0.922 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.231 7.424 2.618 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.116 7.764 1.587 1.00 0.00 C ATOM 232 OH TYR A 20 -1.279 9.086 1.225 1.00 0.00 O ATOM 0 H TYR A 20 -1.554 3.443 5.193 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.717 3.222 2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.124 3.563 3.530 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.174 3.075 1.874 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.216 4.650 0.771 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.618 5.821 3.778 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.515 7.025 0.127 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.322 8.196 3.131 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.709 9.652 1.787 1.00 0.00 H new ATOM 242 N ASN A 21 -2.465 0.765 2.406 1.00 0.00 N ATOM 243 CA ASN A 21 -2.375 -0.726 2.460 1.00 0.00 C ATOM 244 C ASN A 21 -1.648 -1.254 1.220 1.00 0.00 C ATOM 245 O ASN A 21 -1.434 -0.535 0.269 1.00 0.00 O ATOM 246 CB ASN A 21 -3.825 -1.216 2.488 1.00 0.00 C ATOM 247 CG ASN A 21 -4.272 -1.433 3.937 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.988 -0.627 4.802 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.966 -2.496 4.242 1.00 0.00 N ATOM 0 H ASN A 21 -3.072 1.134 1.674 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.816 -1.075 3.328 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.474 -0.487 2.003 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.915 -2.146 1.927 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.269 -2.649 5.204 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.206 -3.174 3.518 1.00 0.00 H new ATOM 256 N CYS A 22 -1.267 -2.505 1.226 1.00 0.00 N ATOM 257 CA CYS A 22 -0.546 -3.075 0.047 1.00 0.00 C ATOM 258 C CYS A 22 -1.545 -3.635 -0.971 1.00 0.00 C ATOM 259 O CYS A 22 -2.482 -4.327 -0.620 1.00 0.00 O ATOM 260 CB CYS A 22 0.327 -4.195 0.623 1.00 0.00 C ATOM 261 SG CYS A 22 0.893 -5.283 -0.709 1.00 0.00 S ATOM 0 H CYS A 22 -1.423 -3.157 1.995 1.00 0.00 H new ATOM 0 HA CYS A 22 0.046 -2.325 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.184 -3.768 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.239 -4.768 1.357 1.00 0.00 H new ATOM 266 N SER A 23 -1.345 -3.338 -2.231 1.00 0.00 N ATOM 267 CA SER A 23 -2.274 -3.846 -3.285 1.00 0.00 C ATOM 268 C SER A 23 -1.603 -4.976 -4.077 1.00 0.00 C ATOM 269 O SER A 23 -0.461 -4.855 -4.473 1.00 0.00 O ATOM 270 CB SER A 23 -2.546 -2.647 -4.195 1.00 0.00 C ATOM 271 OG SER A 23 -3.919 -2.642 -4.563 1.00 0.00 O ATOM 0 H SER A 23 -0.576 -2.764 -2.575 1.00 0.00 H new ATOM 0 HA SER A 23 -3.194 -4.250 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.291 -1.720 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.919 -2.701 -5.085 1.00 0.00 H new ATOM 0 HG SER A 23 -4.215 -1.719 -4.708 1.00 0.00 H new ATOM 277 N PRO A 24 -2.340 -6.043 -4.287 1.00 0.00 N ATOM 278 CA PRO A 24 -1.804 -7.200 -5.047 1.00 0.00 C ATOM 279 C PRO A 24 -1.790 -6.903 -6.554 1.00 0.00 C ATOM 280 O PRO A 24 -0.918 -7.352 -7.273 1.00 0.00 O ATOM 281 CB PRO A 24 -2.783 -8.325 -4.724 1.00 0.00 C ATOM 282 CG PRO A 24 -4.066 -7.643 -4.365 1.00 0.00 C ATOM 283 CD PRO A 24 -3.721 -6.271 -3.837 1.00 0.00 C ATOM 0 HA PRO A 24 -0.776 -7.444 -4.781 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.916 -8.988 -5.579 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.419 -8.938 -3.899 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.716 -7.566 -5.237 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.608 -8.217 -3.614 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.398 -5.512 -4.230 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.796 -6.233 -2.750 1.00 0.00 H new ATOM 291 N THR A 25 -2.752 -6.152 -7.032 1.00 0.00 N ATOM 292 CA THR A 25 -2.806 -5.820 -8.491 1.00 0.00 C ATOM 293 C THR A 25 -1.736 -4.779 -8.837 1.00 0.00 C ATOM 294 O THR A 25 -1.035 -4.904 -9.824 1.00 0.00 O ATOM 295 CB THR A 25 -4.215 -5.250 -8.718 1.00 0.00 C ATOM 296 OG1 THR A 25 -5.186 -6.229 -8.365 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.390 -4.865 -10.190 1.00 0.00 C ATOM 0 H THR A 25 -3.506 -5.753 -6.472 1.00 0.00 H new ATOM 0 HA THR A 25 -2.615 -6.689 -9.121 1.00 0.00 H new ATOM 0 HB THR A 25 -4.347 -4.364 -8.097 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.085 -5.865 -8.508 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.391 -4.462 -10.344 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.650 -4.112 -10.460 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.254 -5.747 -10.815 1.00 0.00 H new ATOM 305 N TRP A 26 -1.606 -3.760 -8.030 1.00 0.00 N ATOM 306 CA TRP A 26 -0.580 -2.702 -8.297 1.00 0.00 C ATOM 307 C TRP A 26 0.764 -3.078 -7.654 1.00 0.00 C ATOM 308 O TRP A 26 1.785 -2.492 -7.956 1.00 0.00 O ATOM 309 CB TRP A 26 -1.145 -1.427 -7.666 1.00 0.00 C ATOM 310 CG TRP A 26 -2.483 -1.133 -8.266 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.673 -1.357 -7.663 1.00 0.00 C ATOM 312 CD2 TRP A 26 -2.788 -0.579 -9.578 1.00 0.00 C ATOM 313 NE1 TRP A 26 -4.688 -0.977 -8.522 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.193 -0.489 -9.715 1.00 0.00 C ATOM 315 CE3 TRP A 26 -1.988 -0.150 -10.651 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -4.784 0.009 -10.875 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -2.578 0.353 -11.822 1.00 0.00 C ATOM 318 CH2 TRP A 26 -3.974 0.432 -11.933 1.00 0.00 C ATOM 0 H TRP A 26 -2.168 -3.612 -7.192 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.390 -2.577 -9.363 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.236 -1.551 -6.587 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.466 -0.591 -7.835 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.808 -1.766 -6.673 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.681 -1.049 -8.301 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.912 -0.208 -10.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -5.859 0.068 -10.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.954 0.680 -12.641 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.423 0.820 -12.836 1.00 0.00 H new ATOM 329 N LYS A 27 0.765 -4.059 -6.777 1.00 0.00 N ATOM 330 CA LYS A 27 2.028 -4.511 -6.104 1.00 0.00 C ATOM 331 C LYS A 27 2.678 -3.395 -5.266 1.00 0.00 C ATOM 332 O LYS A 27 3.843 -3.483 -4.925 1.00 0.00 O ATOM 333 CB LYS A 27 2.962 -4.958 -7.238 1.00 0.00 C ATOM 334 CG LYS A 27 2.687 -6.424 -7.584 1.00 0.00 C ATOM 335 CD LYS A 27 3.169 -7.325 -6.442 1.00 0.00 C ATOM 336 CE LYS A 27 1.986 -7.691 -5.537 1.00 0.00 C ATOM 337 NZ LYS A 27 1.920 -9.180 -5.557 1.00 0.00 N ATOM 0 H LYS A 27 -0.070 -4.573 -6.496 1.00 0.00 H new ATOM 0 HA LYS A 27 1.821 -5.317 -5.400 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.809 -4.332 -8.117 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.002 -4.834 -6.936 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.621 -6.574 -7.753 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.197 -6.691 -8.510 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.623 -8.230 -6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.938 -6.814 -5.863 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.136 -7.318 -4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.059 -7.251 -5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.132 -9.501 -4.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.769 -9.508 -6.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.812 -9.572 -5.194 1.00 0.00 H new ATOM 351 N TRP A 28 1.944 -2.366 -4.902 1.00 0.00 N ATOM 352 CA TRP A 28 2.551 -1.288 -4.057 1.00 0.00 C ATOM 353 C TRP A 28 1.523 -0.738 -3.057 1.00 0.00 C ATOM 354 O TRP A 28 0.337 -0.998 -3.162 1.00 0.00 O ATOM 355 CB TRP A 28 3.064 -0.202 -5.025 1.00 0.00 C ATOM 356 CG TRP A 28 1.952 0.470 -5.781 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.879 1.089 -5.234 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.817 0.631 -7.223 1.00 0.00 C ATOM 359 NE1 TRP A 28 0.093 1.605 -6.250 1.00 0.00 N ATOM 360 CE2 TRP A 28 0.630 1.348 -7.493 1.00 0.00 C ATOM 361 CE3 TRP A 28 2.603 0.220 -8.311 1.00 0.00 C ATOM 362 CZ2 TRP A 28 0.236 1.647 -8.798 1.00 0.00 C ATOM 363 CZ3 TRP A 28 2.213 0.519 -9.626 1.00 0.00 C ATOM 364 CH2 TRP A 28 1.030 1.231 -9.869 1.00 0.00 C ATOM 0 H TRP A 28 0.964 -2.228 -5.150 1.00 0.00 H new ATOM 0 HA TRP A 28 3.376 -1.669 -3.456 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.621 0.547 -4.462 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.760 -0.651 -5.733 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.670 1.167 -4.177 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.778 2.114 -6.097 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.515 -0.331 -8.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -0.676 2.196 -8.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.827 0.199 -10.455 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.733 1.457 -10.882 1.00 0.00 H new ATOM 375 N CYS A 29 1.977 0.002 -2.073 1.00 0.00 N ATOM 376 CA CYS A 29 1.043 0.553 -1.042 1.00 0.00 C ATOM 377 C CYS A 29 0.099 1.595 -1.653 1.00 0.00 C ATOM 378 O CYS A 29 0.512 2.479 -2.376 1.00 0.00 O ATOM 379 CB CYS A 29 1.939 1.199 0.017 1.00 0.00 C ATOM 380 SG CYS A 29 1.231 0.917 1.658 1.00 0.00 S ATOM 0 H CYS A 29 2.958 0.248 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 29 0.410 -0.228 -0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.943 0.778 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.031 2.268 -0.172 1.00 0.00 H new ATOM 385 N VAL A 30 -1.169 1.489 -1.348 1.00 0.00 N ATOM 386 CA VAL A 30 -2.177 2.458 -1.881 1.00 0.00 C ATOM 387 C VAL A 30 -3.082 2.931 -0.739 1.00 0.00 C ATOM 388 O VAL A 30 -2.962 2.476 0.380 1.00 0.00 O ATOM 389 CB VAL A 30 -2.989 1.675 -2.923 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.079 1.263 -4.080 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.596 0.418 -2.285 1.00 0.00 C ATOM 0 H VAL A 30 -1.555 0.763 -0.744 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.713 3.341 -2.321 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.791 2.312 -3.295 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.658 0.707 -4.818 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.657 2.153 -4.546 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.273 0.634 -3.703 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.169 -0.129 -3.033 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.797 -0.218 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.253 0.707 -1.465 1.00 0.00 H new ATOM 401 N TYR A 31 -3.989 3.835 -1.010 1.00 0.00 N ATOM 402 CA TYR A 31 -4.901 4.328 0.071 1.00 0.00 C ATOM 403 C TYR A 31 -5.739 3.170 0.632 1.00 0.00 C ATOM 404 O TYR A 31 -6.240 2.341 -0.105 1.00 0.00 O ATOM 405 CB TYR A 31 -5.801 5.365 -0.607 1.00 0.00 C ATOM 406 CG TYR A 31 -6.444 6.240 0.443 1.00 0.00 C ATOM 407 CD1 TYR A 31 -5.782 7.385 0.904 1.00 0.00 C ATOM 408 CD2 TYR A 31 -7.704 5.907 0.955 1.00 0.00 C ATOM 409 CE1 TYR A 31 -6.380 8.196 1.874 1.00 0.00 C ATOM 410 CE2 TYR A 31 -8.302 6.718 1.927 1.00 0.00 C ATOM 411 CZ TYR A 31 -7.640 7.863 2.386 1.00 0.00 C ATOM 412 OH TYR A 31 -8.230 8.663 3.343 1.00 0.00 O ATOM 0 H TYR A 31 -4.139 4.253 -1.928 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.350 4.754 0.910 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.216 5.975 -1.295 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.568 4.865 -1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.810 7.642 0.510 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.215 5.024 0.600 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.870 9.079 2.228 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.273 6.460 2.322 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.102 8.290 3.589 1.00 0.00 H new ATOM 422 N ALA A 32 -5.888 3.110 1.933 1.00 0.00 N ATOM 423 CA ALA A 32 -6.688 2.008 2.555 1.00 0.00 C ATOM 424 C ALA A 32 -8.059 2.529 3.009 1.00 0.00 C ATOM 425 O ALA A 32 -8.234 3.707 3.257 1.00 0.00 O ATOM 426 CB ALA A 32 -5.862 1.553 3.760 1.00 0.00 C ATOM 0 H ALA A 32 -5.489 3.778 2.593 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.878 1.193 1.856 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.382 0.744 4.273 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.887 1.201 3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.728 2.390 4.446 1.00 0.00 H new ATOM 432 N ARG A 33 -9.031 1.654 3.115 1.00 0.00 N ATOM 433 CA ARG A 33 -10.395 2.089 3.549 1.00 0.00 C ATOM 434 C ARG A 33 -11.009 1.056 4.507 1.00 0.00 C ATOM 435 O ARG A 33 -11.151 -0.100 4.156 1.00 0.00 O ATOM 436 CB ARG A 33 -11.215 2.169 2.256 1.00 0.00 C ATOM 437 CG ARG A 33 -11.791 3.578 2.093 1.00 0.00 C ATOM 438 CD ARG A 33 -12.924 3.792 3.104 1.00 0.00 C ATOM 439 NE ARG A 33 -14.025 4.427 2.325 1.00 0.00 N ATOM 440 CZ ARG A 33 -15.102 3.744 2.040 1.00 0.00 C ATOM 441 NH1 ARG A 33 -16.083 3.681 2.903 1.00 0.00 N ATOM 442 NH2 ARG A 33 -15.199 3.127 0.890 1.00 0.00 N ATOM 0 H ARG A 33 -8.938 0.657 2.919 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.371 3.040 4.082 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.587 1.922 1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.022 1.437 2.281 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.009 4.321 2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.165 3.713 1.078 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.245 2.847 3.542 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.603 4.432 3.926 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.938 5.395 2.014 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -16.007 4.165 3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -16.924 3.148 2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.434 3.179 0.217 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.039 2.594 0.667 1.00 0.00 H new ATOM 456 N PRO A 34 -11.363 1.512 5.689 1.00 0.00 N ATOM 457 CA PRO A 34 -11.979 0.610 6.701 1.00 0.00 C ATOM 458 C PRO A 34 -13.399 0.207 6.273 1.00 0.00 C ATOM 459 O PRO A 34 -13.652 -0.981 6.187 1.00 0.00 O ATOM 460 CB PRO A 34 -12.008 1.460 7.971 1.00 0.00 C ATOM 461 CG PRO A 34 -12.005 2.873 7.486 1.00 0.00 C ATOM 462 CD PRO A 34 -11.228 2.885 6.195 1.00 0.00 C ATOM 463 OXT PRO A 34 -14.205 1.092 6.034 1.00 0.00 O ATOM 0 HA PRO A 34 -11.430 -0.323 6.833 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -12.895 1.249 8.568 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.143 1.257 8.603 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -13.023 3.231 7.329 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.545 3.534 8.221 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -11.634 3.612 5.491 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -10.183 3.149 6.360 1.00 0.00 H new TER 471 PRO A 34