USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 305 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 Set 1.1: A 30 MET CE :methyl 165:sc= -0.175 (180deg=-0.921) USER MOD Set 1.2: A 34 SER OG : rot 85:sc= 0.653 USER MOD Set 2.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 44 CYS SG : rot -130:sc= -0.956 USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0693 (180deg=0) USER MOD Single : A 2 SER OG : rot 21:sc= 0.417 USER MOD Single : A 3 SER OG : rot 180:sc= -0.111 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.42) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 30:sc= 0.159 USER MOD Single : A 17 SER OG : rot 180:sc=-0.00558 USER MOD Single : A 20 SER OG : rot 75:sc= -0.0192 USER MOD Single : A 23 SER OG : rot -50:sc= -0.598 USER MOD Single : A 28 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0123) USER MOD Single : A 29 CYS SG : rot 30:sc= 0.0778 USER MOD Single : A 32 CYS SG : rot 180:sc= -0.491 USER MOD Single : A 35 CYS SG : rot -45:sc= 0.774 USER MOD Single : A 40 HIS : no HD1:sc=-0.00226 X(o=-0.0023,f=-0.16) USER MOD Single : A 41 SER OG : rot -161:sc= 0.767 USER MOD Single : A 47 CYS SG : rot 123:sc= 0.0414 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.332 0.601 -23.279 1.00 0.00 N ATOM 2 CA GLY A 1 -6.207 0.752 -22.376 1.00 0.00 C ATOM 3 C GLY A 1 -5.067 1.537 -22.995 1.00 0.00 C ATOM 4 O GLY A 1 -5.068 1.801 -24.197 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.124 1.187 -22.947 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.053 0.904 -24.234 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.626 -0.396 -23.304 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.539 1.255 -21.468 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.847 -0.234 -22.081 1.00 0.00 H new ATOM 8 N SER A 2 -4.093 1.912 -22.172 1.00 0.00 N ATOM 9 CA SER A 2 -2.945 2.677 -22.645 1.00 0.00 C ATOM 10 C SER A 2 -1.642 2.071 -22.134 1.00 0.00 C ATOM 11 O SER A 2 -1.462 1.881 -20.931 1.00 0.00 O ATOM 12 CB SER A 2 -3.055 4.134 -22.193 1.00 0.00 C ATOM 13 OG SER A 2 -2.934 4.243 -20.786 1.00 0.00 O ATOM 0 H SER A 2 -4.076 1.699 -21.175 1.00 0.00 H new ATOM 0 HA SER A 2 -2.940 2.642 -23.734 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.278 4.727 -22.675 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.013 4.545 -22.511 1.00 0.00 H new ATOM 0 HG SER A 2 -2.482 3.448 -20.434 1.00 0.00 H new ATOM 19 N SER A 3 -0.735 1.770 -23.058 1.00 0.00 N ATOM 20 CA SER A 3 0.552 1.182 -22.703 1.00 0.00 C ATOM 21 C SER A 3 1.125 1.843 -21.453 1.00 0.00 C ATOM 22 O SER A 3 1.572 1.166 -20.528 1.00 0.00 O ATOM 23 CB SER A 3 1.538 1.320 -23.865 1.00 0.00 C ATOM 24 OG SER A 3 1.813 2.682 -24.141 1.00 0.00 O ATOM 0 H SER A 3 -0.867 1.923 -24.058 1.00 0.00 H new ATOM 0 HA SER A 3 0.395 0.124 -22.494 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.465 0.800 -23.623 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.127 0.841 -24.754 1.00 0.00 H new ATOM 0 HG SER A 3 2.447 2.743 -24.886 1.00 0.00 H new ATOM 30 N GLY A 4 1.109 3.173 -21.435 1.00 0.00 N ATOM 31 CA GLY A 4 1.630 3.905 -20.295 1.00 0.00 C ATOM 32 C GLY A 4 1.866 5.370 -20.606 1.00 0.00 C ATOM 33 O GLY A 4 1.580 5.831 -21.711 1.00 0.00 O ATOM 0 H GLY A 4 0.745 3.756 -22.189 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.931 3.821 -19.463 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.566 3.450 -19.972 1.00 0.00 H new ATOM 37 N SER A 5 2.387 6.104 -19.628 1.00 0.00 N ATOM 38 CA SER A 5 2.657 7.527 -19.801 1.00 0.00 C ATOM 39 C SER A 5 3.791 7.980 -18.887 1.00 0.00 C ATOM 40 O SER A 5 4.065 7.355 -17.863 1.00 0.00 O ATOM 41 CB SER A 5 1.396 8.344 -19.512 1.00 0.00 C ATOM 42 OG SER A 5 0.838 7.995 -18.257 1.00 0.00 O ATOM 0 H SER A 5 2.631 5.737 -18.708 1.00 0.00 H new ATOM 0 HA SER A 5 2.960 7.692 -20.835 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.637 9.407 -19.523 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.661 8.176 -20.299 1.00 0.00 H new ATOM 0 HG SER A 5 0.035 8.532 -18.095 1.00 0.00 H new ATOM 48 N SER A 6 4.447 9.072 -19.266 1.00 0.00 N ATOM 49 CA SER A 6 5.555 9.608 -18.484 1.00 0.00 C ATOM 50 C SER A 6 5.051 10.595 -17.435 1.00 0.00 C ATOM 51 O SER A 6 4.265 11.491 -17.736 1.00 0.00 O ATOM 52 CB SER A 6 6.569 10.294 -19.400 1.00 0.00 C ATOM 53 OG SER A 6 7.563 10.968 -18.647 1.00 0.00 O ATOM 0 H SER A 6 4.230 9.603 -20.110 1.00 0.00 H new ATOM 0 HA SER A 6 6.042 8.778 -17.973 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.039 9.553 -20.047 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.056 11.004 -20.048 1.00 0.00 H new ATOM 0 HG SER A 6 8.200 11.397 -19.256 1.00 0.00 H new ATOM 59 N GLY A 7 5.511 10.421 -16.199 1.00 0.00 N ATOM 60 CA GLY A 7 5.098 11.303 -15.123 1.00 0.00 C ATOM 61 C GLY A 7 4.004 10.697 -14.266 1.00 0.00 C ATOM 62 O GLY A 7 4.245 9.747 -13.522 1.00 0.00 O ATOM 0 H GLY A 7 6.162 9.685 -15.924 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.959 11.536 -14.497 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.746 12.245 -15.544 1.00 0.00 H new ATOM 66 N GLU A 8 2.799 11.250 -14.368 1.00 0.00 N ATOM 67 CA GLU A 8 1.666 10.759 -13.593 1.00 0.00 C ATOM 68 C GLU A 8 0.363 10.922 -14.371 1.00 0.00 C ATOM 69 O GLU A 8 0.333 11.561 -15.423 1.00 0.00 O ATOM 70 CB GLU A 8 1.572 11.501 -12.259 1.00 0.00 C ATOM 71 CG GLU A 8 2.570 11.017 -11.221 1.00 0.00 C ATOM 72 CD GLU A 8 2.717 11.979 -10.059 1.00 0.00 C ATOM 73 OE1 GLU A 8 1.719 12.202 -9.342 1.00 0.00 O ATOM 74 OE2 GLU A 8 3.831 12.510 -9.866 1.00 0.00 O ATOM 0 H GLU A 8 2.583 12.037 -14.979 1.00 0.00 H new ATOM 0 HA GLU A 8 1.824 9.698 -13.400 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.729 12.565 -12.433 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.564 11.389 -11.861 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.254 10.044 -10.844 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.541 10.875 -11.695 1.00 0.00 H new ATOM 81 N GLN A 9 -0.710 10.339 -13.847 1.00 0.00 N ATOM 82 CA GLN A 9 -2.014 10.419 -14.492 1.00 0.00 C ATOM 83 C GLN A 9 -2.789 11.639 -14.006 1.00 0.00 C ATOM 84 O GLN A 9 -3.293 12.426 -14.807 1.00 0.00 O ATOM 85 CB GLN A 9 -2.820 9.147 -14.220 1.00 0.00 C ATOM 86 CG GLN A 9 -3.927 8.900 -15.232 1.00 0.00 C ATOM 87 CD GLN A 9 -3.395 8.646 -16.629 1.00 0.00 C ATOM 88 OE1 GLN A 9 -2.423 7.912 -16.811 1.00 0.00 O ATOM 89 NE2 GLN A 9 -4.031 9.252 -17.624 1.00 0.00 N ATOM 0 H GLN A 9 -0.702 9.806 -12.977 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.854 10.517 -15.566 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.144 8.292 -14.218 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.257 9.210 -13.224 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.522 8.044 -14.913 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.594 9.762 -15.253 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.832 9.852 -17.427 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.719 9.118 -18.586 1.00 0.00 H new ATOM 98 N ALA A 10 -2.879 11.790 -12.689 1.00 0.00 N ATOM 99 CA ALA A 10 -3.591 12.916 -12.096 1.00 0.00 C ATOM 100 C ALA A 10 -3.355 12.983 -10.591 1.00 0.00 C ATOM 101 O ALA A 10 -3.232 11.964 -9.912 1.00 0.00 O ATOM 102 CB ALA A 10 -5.080 12.816 -12.396 1.00 0.00 C ATOM 0 H ALA A 10 -2.468 11.147 -12.012 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.204 13.834 -12.539 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.599 13.663 -11.947 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.235 12.825 -13.475 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.473 11.888 -11.981 1.00 0.00 H new ATOM 108 N PRO A 11 -3.290 14.212 -10.056 1.00 0.00 N ATOM 109 CA PRO A 11 -3.068 14.441 -8.626 1.00 0.00 C ATOM 110 C PRO A 11 -4.269 14.030 -7.780 1.00 0.00 C ATOM 111 O PRO A 11 -5.290 14.715 -7.760 1.00 0.00 O ATOM 112 CB PRO A 11 -2.846 15.953 -8.539 1.00 0.00 C ATOM 113 CG PRO A 11 -3.554 16.509 -9.726 1.00 0.00 C ATOM 114 CD PRO A 11 -3.428 15.471 -10.807 1.00 0.00 C ATOM 0 HA PRO A 11 -2.235 13.851 -8.243 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.249 16.360 -7.611 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.784 16.199 -8.560 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.601 16.709 -9.498 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.109 17.454 -10.038 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.304 15.458 -11.456 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.563 15.656 -11.443 1.00 0.00 H new ATOM 122 N GLY A 12 -4.138 12.906 -7.082 1.00 0.00 N ATOM 123 CA GLY A 12 -5.220 12.423 -6.243 1.00 0.00 C ATOM 124 C GLY A 12 -4.785 11.296 -5.328 1.00 0.00 C ATOM 125 O GLY A 12 -4.054 10.396 -5.742 1.00 0.00 O ATOM 0 H GLY A 12 -3.302 12.321 -7.082 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.605 13.247 -5.642 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.039 12.079 -6.874 1.00 0.00 H new ATOM 129 N THR A 13 -5.234 11.344 -4.077 1.00 0.00 N ATOM 130 CA THR A 13 -4.886 10.321 -3.100 1.00 0.00 C ATOM 131 C THR A 13 -6.119 9.548 -2.649 1.00 0.00 C ATOM 132 O THR A 13 -7.233 10.070 -2.671 1.00 0.00 O ATOM 133 CB THR A 13 -4.199 10.935 -1.865 1.00 0.00 C ATOM 134 OG1 THR A 13 -5.075 11.876 -1.234 1.00 0.00 O ATOM 135 CG2 THR A 13 -2.901 11.626 -2.256 1.00 0.00 C ATOM 0 H THR A 13 -5.840 12.082 -3.717 1.00 0.00 H new ATOM 0 HA THR A 13 -4.193 9.638 -3.591 1.00 0.00 H new ATOM 0 HB THR A 13 -3.968 10.130 -1.167 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.632 12.260 -0.449 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.434 12.052 -1.368 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.225 10.901 -2.709 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.113 12.421 -2.971 1.00 0.00 H new ATOM 143 N ALA A 14 -5.913 8.300 -2.240 1.00 0.00 N ATOM 144 CA ALA A 14 -7.009 7.456 -1.781 1.00 0.00 C ATOM 145 C ALA A 14 -6.491 6.286 -0.951 1.00 0.00 C ATOM 146 O ALA A 14 -5.313 5.932 -1.001 1.00 0.00 O ATOM 147 CB ALA A 14 -7.816 6.948 -2.966 1.00 0.00 C ATOM 0 H ALA A 14 -4.997 7.852 -2.217 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.657 8.059 -1.146 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.631 6.319 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.226 7.795 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.170 6.366 -3.623 1.00 0.00 H new ATOM 153 N PRO A 15 -7.389 5.671 -0.168 1.00 0.00 N ATOM 154 CA PRO A 15 -7.045 4.532 0.688 1.00 0.00 C ATOM 155 C PRO A 15 -6.739 3.274 -0.117 1.00 0.00 C ATOM 156 O PRO A 15 -6.688 3.310 -1.347 1.00 0.00 O ATOM 157 CB PRO A 15 -8.304 4.331 1.535 1.00 0.00 C ATOM 158 CG PRO A 15 -9.410 4.894 0.710 1.00 0.00 C ATOM 159 CD PRO A 15 -8.811 6.040 -0.058 1.00 0.00 C ATOM 0 HA PRO A 15 -6.146 4.720 1.275 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.470 3.276 1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -8.223 4.845 2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.815 4.141 0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -10.233 5.233 1.339 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.274 6.152 -1.038 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.941 6.987 0.466 1.00 0.00 H new ATOM 167 N CYS A 16 -6.538 2.163 0.583 1.00 0.00 N ATOM 168 CA CYS A 16 -6.236 0.893 -0.067 1.00 0.00 C ATOM 169 C CYS A 16 -7.447 0.376 -0.838 1.00 0.00 C ATOM 170 O CYS A 16 -8.533 0.226 -0.279 1.00 0.00 O ATOM 171 CB CYS A 16 -5.795 -0.142 0.968 1.00 0.00 C ATOM 172 SG CYS A 16 -7.023 -0.468 2.256 1.00 0.00 S ATOM 0 H CYS A 16 -6.579 2.116 1.601 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.422 1.059 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.564 -1.076 0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.873 0.200 1.438 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.217 -0.298 1.770 1.00 0.00 H new ATOM 178 N SER A 17 -7.252 0.106 -2.125 1.00 0.00 N ATOM 179 CA SER A 17 -8.329 -0.389 -2.974 1.00 0.00 C ATOM 180 C SER A 17 -8.498 -1.897 -2.814 1.00 0.00 C ATOM 181 O SER A 17 -9.608 -2.391 -2.617 1.00 0.00 O ATOM 182 CB SER A 17 -8.050 -0.048 -4.439 1.00 0.00 C ATOM 183 OG SER A 17 -6.773 -0.516 -4.837 1.00 0.00 O ATOM 0 H SER A 17 -6.358 0.222 -2.602 1.00 0.00 H new ATOM 0 HA SER A 17 -9.254 0.097 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.818 -0.493 -5.072 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.106 1.031 -4.582 1.00 0.00 H new ATOM 0 HG SER A 17 -6.619 -0.287 -5.777 1.00 0.00 H new ATOM 189 N ARG A 18 -7.388 -2.622 -2.900 1.00 0.00 N ATOM 190 CA ARG A 18 -7.411 -4.074 -2.766 1.00 0.00 C ATOM 191 C ARG A 18 -5.995 -4.641 -2.742 1.00 0.00 C ATOM 192 O ARG A 18 -5.090 -4.107 -3.383 1.00 0.00 O ATOM 193 CB ARG A 18 -8.203 -4.700 -3.916 1.00 0.00 C ATOM 194 CG ARG A 18 -8.417 -6.197 -3.763 1.00 0.00 C ATOM 195 CD ARG A 18 -9.394 -6.508 -2.641 1.00 0.00 C ATOM 196 NE ARG A 18 -10.774 -6.562 -3.116 1.00 0.00 N ATOM 197 CZ ARG A 18 -11.831 -6.482 -2.315 1.00 0.00 C ATOM 198 NH1 ARG A 18 -11.666 -6.345 -1.006 1.00 0.00 N ATOM 199 NH2 ARG A 18 -13.056 -6.539 -2.822 1.00 0.00 N ATOM 0 H ARG A 18 -6.461 -2.228 -3.062 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.897 -4.319 -1.822 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.173 -4.208 -3.988 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.679 -4.510 -4.853 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.793 -6.609 -4.699 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.463 -6.683 -3.561 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.130 -7.462 -2.185 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.308 -5.748 -1.864 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.935 -6.667 -4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.726 -6.301 -0.612 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.479 -6.284 -0.393 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.187 -6.644 -3.828 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.866 -6.477 -2.206 1.00 0.00 H new ATOM 213 N GLY A 19 -5.810 -5.726 -1.995 1.00 0.00 N ATOM 214 CA GLY A 19 -4.501 -6.346 -1.900 1.00 0.00 C ATOM 215 C GLY A 19 -3.406 -5.345 -1.592 1.00 0.00 C ATOM 216 O GLY A 19 -2.385 -5.301 -2.278 1.00 0.00 O ATOM 0 H GLY A 19 -6.543 -6.186 -1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.520 -7.110 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.273 -6.852 -2.838 1.00 0.00 H new ATOM 220 N SER A 20 -3.618 -4.537 -0.559 1.00 0.00 N ATOM 221 CA SER A 20 -2.643 -3.527 -0.165 1.00 0.00 C ATOM 222 C SER A 20 -2.739 -3.232 1.329 1.00 0.00 C ATOM 223 O SER A 20 -3.688 -3.646 1.995 1.00 0.00 O ATOM 224 CB SER A 20 -2.857 -2.241 -0.965 1.00 0.00 C ATOM 225 OG SER A 20 -2.920 -2.509 -2.355 1.00 0.00 O ATOM 0 H SER A 20 -4.457 -4.562 0.021 1.00 0.00 H new ATOM 0 HA SER A 20 -1.648 -3.917 -0.377 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.779 -1.758 -0.643 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.044 -1.544 -0.762 1.00 0.00 H new ATOM 0 HG SER A 20 -3.783 -2.921 -2.570 1.00 0.00 H new ATOM 231 N SER A 21 -1.750 -2.512 1.849 1.00 0.00 N ATOM 232 CA SER A 21 -1.720 -2.164 3.265 1.00 0.00 C ATOM 233 C SER A 21 -1.374 -0.691 3.454 1.00 0.00 C ATOM 234 O SER A 21 -0.468 -0.166 2.807 1.00 0.00 O ATOM 235 CB SER A 21 -0.705 -3.037 4.005 1.00 0.00 C ATOM 236 OG SER A 21 -1.237 -4.324 4.271 1.00 0.00 O ATOM 0 H SER A 21 -0.959 -2.158 1.311 1.00 0.00 H new ATOM 0 HA SER A 21 -2.712 -2.343 3.679 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.202 -3.131 3.408 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.422 -2.556 4.941 1.00 0.00 H new ATOM 0 HG SER A 21 -0.568 -4.863 4.743 1.00 0.00 H new ATOM 242 N TRP A 22 -2.102 -0.029 4.346 1.00 0.00 N ATOM 243 CA TRP A 22 -1.873 1.385 4.622 1.00 0.00 C ATOM 244 C TRP A 22 -0.487 1.606 5.219 1.00 0.00 C ATOM 245 O TRP A 22 0.051 0.734 5.902 1.00 0.00 O ATOM 246 CB TRP A 22 -2.943 1.920 5.575 1.00 0.00 C ATOM 247 CG TRP A 22 -2.765 3.369 5.915 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.548 3.899 7.155 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.792 4.472 5.003 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.438 5.266 7.069 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.583 5.642 5.759 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.970 4.586 3.622 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.549 6.907 5.179 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.936 5.842 3.047 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.726 6.989 3.824 1.00 0.00 C ATOM 0 H TRP A 22 -2.856 -0.448 4.890 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.933 1.928 3.679 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.925 1.778 5.124 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.927 1.334 6.494 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.474 3.328 8.069 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.275 5.898 7.853 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.131 3.708 3.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.389 7.792 5.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.074 5.941 1.980 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.703 7.957 3.345 1.00 0.00 H new ATOM 266 N SER A 23 0.086 2.776 4.957 1.00 0.00 N ATOM 267 CA SER A 23 1.411 3.109 5.466 1.00 0.00 C ATOM 268 C SER A 23 1.385 4.433 6.224 1.00 0.00 C ATOM 269 O SER A 23 1.127 5.488 5.644 1.00 0.00 O ATOM 270 CB SER A 23 2.417 3.186 4.317 1.00 0.00 C ATOM 271 OG SER A 23 3.741 2.990 4.784 1.00 0.00 O ATOM 0 H SER A 23 -0.347 3.509 4.395 1.00 0.00 H new ATOM 0 HA SER A 23 1.717 2.322 6.155 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.177 2.431 3.568 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.341 4.157 3.827 1.00 0.00 H new ATOM 0 HG SER A 23 3.909 3.579 5.549 1.00 0.00 H new ATOM 277 N ALA A 24 1.655 4.370 7.523 1.00 0.00 N ATOM 278 CA ALA A 24 1.665 5.563 8.361 1.00 0.00 C ATOM 279 C ALA A 24 2.880 6.434 8.060 1.00 0.00 C ATOM 280 O ALA A 24 2.758 7.647 7.888 1.00 0.00 O ATOM 281 CB ALA A 24 1.642 5.175 9.832 1.00 0.00 C ATOM 0 H ALA A 24 1.870 3.505 8.019 1.00 0.00 H new ATOM 0 HA ALA A 24 0.770 6.143 8.136 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.650 6.076 10.446 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.740 4.600 10.043 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.520 4.571 10.063 1.00 0.00 H new ATOM 287 N ASP A 25 4.050 5.809 8.000 1.00 0.00 N ATOM 288 CA ASP A 25 5.288 6.528 7.720 1.00 0.00 C ATOM 289 C ASP A 25 5.224 7.209 6.357 1.00 0.00 C ATOM 290 O ASP A 25 5.465 8.411 6.240 1.00 0.00 O ATOM 291 CB ASP A 25 6.481 5.572 7.772 1.00 0.00 C ATOM 292 CG ASP A 25 6.564 4.820 9.085 1.00 0.00 C ATOM 293 OD1 ASP A 25 5.616 4.071 9.402 1.00 0.00 O ATOM 294 OD2 ASP A 25 7.578 4.980 9.797 1.00 0.00 O ATOM 0 H ASP A 25 4.168 4.806 8.141 1.00 0.00 H new ATOM 0 HA ASP A 25 5.415 7.296 8.484 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.406 4.858 6.952 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.401 6.136 7.621 1.00 0.00 H new ATOM 299 N LEU A 26 4.899 6.433 5.329 1.00 0.00 N ATOM 300 CA LEU A 26 4.804 6.961 3.972 1.00 0.00 C ATOM 301 C LEU A 26 3.540 7.796 3.799 1.00 0.00 C ATOM 302 O LEU A 26 3.498 8.716 2.982 1.00 0.00 O ATOM 303 CB LEU A 26 4.816 5.817 2.957 1.00 0.00 C ATOM 304 CG LEU A 26 6.112 5.010 2.869 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.914 3.774 2.005 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.240 5.872 2.320 1.00 0.00 C ATOM 0 H LEU A 26 4.697 5.436 5.409 1.00 0.00 H new ATOM 0 HA LEU A 26 5.667 7.603 3.797 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.002 5.134 3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.601 6.230 1.971 1.00 0.00 H new ATOM 0 HG LEU A 26 6.385 4.686 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.847 3.212 1.954 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.136 3.147 2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.617 4.076 1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.155 5.282 2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.975 6.226 1.324 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.399 6.726 2.978 1.00 0.00 H new ATOM 318 N ASP A 27 2.512 7.472 4.576 1.00 0.00 N ATOM 319 CA ASP A 27 1.247 8.194 4.512 1.00 0.00 C ATOM 320 C ASP A 27 0.503 7.873 3.220 1.00 0.00 C ATOM 321 O ASP A 27 -0.124 8.745 2.618 1.00 0.00 O ATOM 322 CB ASP A 27 1.490 9.701 4.613 1.00 0.00 C ATOM 323 CG ASP A 27 0.272 10.451 5.116 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.410 9.933 6.024 1.00 0.00 O ATOM 325 OD2 ASP A 27 0.001 11.556 4.600 1.00 0.00 O ATOM 0 H ASP A 27 2.530 6.714 5.258 1.00 0.00 H new ATOM 0 HA ASP A 27 0.632 7.875 5.354 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.330 9.887 5.283 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.772 10.087 3.633 1.00 0.00 H new ATOM 330 N LYS A 28 0.576 6.615 2.798 1.00 0.00 N ATOM 331 CA LYS A 28 -0.091 6.176 1.578 1.00 0.00 C ATOM 332 C LYS A 28 -0.326 4.669 1.598 1.00 0.00 C ATOM 333 O LYS A 28 0.068 3.982 2.541 1.00 0.00 O ATOM 334 CB LYS A 28 0.743 6.557 0.352 1.00 0.00 C ATOM 335 CG LYS A 28 2.195 6.122 0.445 1.00 0.00 C ATOM 336 CD LYS A 28 2.385 4.702 -0.061 1.00 0.00 C ATOM 337 CE LYS A 28 2.528 4.664 -1.575 1.00 0.00 C ATOM 338 NZ LYS A 28 3.886 5.089 -2.015 1.00 0.00 N ATOM 0 H LYS A 28 1.091 5.881 3.284 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.058 6.676 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.295 6.110 -0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.704 7.638 0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.818 6.803 -0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.530 6.188 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.271 4.266 0.400 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.535 4.090 0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.330 3.654 -1.933 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.780 5.315 -2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.982 4.937 -3.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.021 6.098 -1.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.605 4.529 -1.513 1.00 0.00 H new ATOM 352 N CYS A 29 -0.969 4.162 0.552 1.00 0.00 N ATOM 353 CA CYS A 29 -1.256 2.735 0.450 1.00 0.00 C ATOM 354 C CYS A 29 -0.176 2.020 -0.356 1.00 0.00 C ATOM 355 O CYS A 29 0.252 2.503 -1.403 1.00 0.00 O ATOM 356 CB CYS A 29 -2.624 2.514 -0.198 1.00 0.00 C ATOM 357 SG CYS A 29 -2.789 3.250 -1.842 1.00 0.00 S ATOM 0 H CYS A 29 -1.301 4.717 -0.237 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.268 2.318 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.811 1.443 -0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.394 2.928 0.453 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.629 3.267 -2.428 1.00 0.00 H new ATOM 363 N MET A 30 0.260 0.867 0.142 1.00 0.00 N ATOM 364 CA MET A 30 1.290 0.086 -0.532 1.00 0.00 C ATOM 365 C MET A 30 0.715 -1.216 -1.079 1.00 0.00 C ATOM 366 O MET A 30 0.107 -1.995 -0.343 1.00 0.00 O ATOM 367 CB MET A 30 2.442 -0.216 0.430 1.00 0.00 C ATOM 368 CG MET A 30 3.169 1.027 0.916 1.00 0.00 C ATOM 369 SD MET A 30 4.028 1.893 -0.412 1.00 0.00 S ATOM 370 CE MET A 30 5.579 0.998 -0.452 1.00 0.00 C ATOM 0 H MET A 30 -0.084 0.454 1.009 1.00 0.00 H new ATOM 0 HA MET A 30 1.668 0.675 -1.368 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.053 -0.759 1.291 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.156 -0.874 -0.066 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.452 1.704 1.382 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.888 0.745 1.685 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.108 1.227 -1.377 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.192 1.294 0.399 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.382 -0.073 -0.402 1.00 0.00 H new ATOM 380 N ASP A 31 0.909 -1.446 -2.373 1.00 0.00 N ATOM 381 CA ASP A 31 0.409 -2.655 -3.018 1.00 0.00 C ATOM 382 C ASP A 31 1.139 -3.890 -2.498 1.00 0.00 C ATOM 383 O ASP A 31 2.300 -3.813 -2.094 1.00 0.00 O ATOM 384 CB ASP A 31 0.571 -2.553 -4.535 1.00 0.00 C ATOM 385 CG ASP A 31 1.851 -1.844 -4.934 1.00 0.00 C ATOM 386 OD1 ASP A 31 2.927 -2.471 -4.848 1.00 0.00 O ATOM 387 OD2 ASP A 31 1.776 -0.663 -5.332 1.00 0.00 O ATOM 0 H ASP A 31 1.409 -0.811 -2.996 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.650 -2.753 -2.779 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.564 -3.554 -4.966 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.282 -2.019 -4.954 1.00 0.00 H new ATOM 392 N CYS A 32 0.450 -5.026 -2.509 1.00 0.00 N ATOM 393 CA CYS A 32 1.032 -6.277 -2.037 1.00 0.00 C ATOM 394 C CYS A 32 2.436 -6.471 -2.601 1.00 0.00 C ATOM 395 O CYS A 32 3.353 -6.873 -1.885 1.00 0.00 O ATOM 396 CB CYS A 32 0.143 -7.458 -2.431 1.00 0.00 C ATOM 397 SG CYS A 32 -1.145 -7.847 -1.223 1.00 0.00 S ATOM 0 H CYS A 32 -0.512 -5.106 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 32 1.100 -6.230 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.327 -7.241 -3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.769 -8.338 -2.575 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.845 -8.857 -1.646 1.00 0.00 H new ATOM 403 N ALA A 33 2.595 -6.185 -3.889 1.00 0.00 N ATOM 404 CA ALA A 33 3.886 -6.328 -4.549 1.00 0.00 C ATOM 405 C ALA A 33 5.009 -5.761 -3.687 1.00 0.00 C ATOM 406 O ALA A 33 6.118 -6.296 -3.664 1.00 0.00 O ATOM 407 CB ALA A 33 3.864 -5.643 -5.907 1.00 0.00 C ATOM 0 H ALA A 33 1.845 -5.853 -4.496 1.00 0.00 H new ATOM 0 HA ALA A 33 4.076 -7.392 -4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.835 -5.758 -6.388 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.094 -6.097 -6.531 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.647 -4.583 -5.776 1.00 0.00 H new ATOM 413 N SER A 34 4.715 -4.675 -2.980 1.00 0.00 N ATOM 414 CA SER A 34 5.702 -4.032 -2.120 1.00 0.00 C ATOM 415 C SER A 34 6.187 -4.992 -1.038 1.00 0.00 C ATOM 416 O SER A 34 7.364 -4.995 -0.676 1.00 0.00 O ATOM 417 CB SER A 34 5.109 -2.777 -1.476 1.00 0.00 C ATOM 418 OG SER A 34 4.415 -1.994 -2.431 1.00 0.00 O ATOM 0 H SER A 34 3.801 -4.222 -2.986 1.00 0.00 H new ATOM 0 HA SER A 34 6.554 -3.747 -2.737 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.430 -3.063 -0.673 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.905 -2.185 -1.025 1.00 0.00 H new ATOM 0 HG SER A 34 3.499 -2.330 -2.527 1.00 0.00 H new ATOM 424 N CYS A 35 5.270 -5.806 -0.525 1.00 0.00 N ATOM 425 CA CYS A 35 5.603 -6.771 0.517 1.00 0.00 C ATOM 426 C CYS A 35 6.127 -8.068 -0.090 1.00 0.00 C ATOM 427 O CYS A 35 6.961 -8.751 0.504 1.00 0.00 O ATOM 428 CB CYS A 35 4.376 -7.059 1.385 1.00 0.00 C ATOM 429 SG CYS A 35 3.159 -8.145 0.605 1.00 0.00 S ATOM 0 H CYS A 35 4.292 -5.817 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 35 6.387 -6.340 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.704 -7.512 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.894 -6.115 1.639 1.00 0.00 H new ATOM 0 HG CYS A 35 2.972 -7.774 -0.627 1.00 0.00 H new ATOM 435 N ARG A 36 5.630 -8.403 -1.277 1.00 0.00 N ATOM 436 CA ARG A 36 6.046 -9.620 -1.963 1.00 0.00 C ATOM 437 C ARG A 36 7.567 -9.719 -2.021 1.00 0.00 C ATOM 438 O ARG A 36 8.148 -10.737 -1.647 1.00 0.00 O ATOM 439 CB ARG A 36 5.467 -9.655 -3.379 1.00 0.00 C ATOM 440 CG ARG A 36 4.065 -10.236 -3.450 1.00 0.00 C ATOM 441 CD ARG A 36 3.742 -10.744 -4.846 1.00 0.00 C ATOM 442 NE ARG A 36 2.305 -10.909 -5.050 1.00 0.00 N ATOM 443 CZ ARG A 36 1.779 -11.557 -6.084 1.00 0.00 C ATOM 444 NH1 ARG A 36 2.567 -12.099 -7.002 1.00 0.00 N ATOM 445 NH2 ARG A 36 0.462 -11.664 -6.200 1.00 0.00 N ATOM 0 H ARG A 36 4.939 -7.849 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 36 5.666 -10.473 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.452 -8.642 -3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.127 -10.242 -4.018 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.972 -11.053 -2.734 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.340 -9.475 -3.162 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.135 -10.046 -5.586 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.243 -11.698 -5.009 1.00 0.00 H new ATOM 0 HE ARG A 36 1.671 -10.505 -4.361 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.580 -12.019 -6.916 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.160 -12.596 -7.794 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.147 -11.249 -5.495 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.059 -12.161 -6.994 1.00 0.00 H new ATOM 459 N ALA A 37 8.207 -8.654 -2.493 1.00 0.00 N ATOM 460 CA ALA A 37 9.660 -8.620 -2.598 1.00 0.00 C ATOM 461 C ALA A 37 10.292 -8.108 -1.308 1.00 0.00 C ATOM 462 O ALA A 37 11.323 -8.617 -0.867 1.00 0.00 O ATOM 463 CB ALA A 37 10.084 -7.754 -3.775 1.00 0.00 C ATOM 0 H ALA A 37 7.741 -7.803 -2.809 1.00 0.00 H new ATOM 0 HA ALA A 37 10.011 -9.638 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.172 -7.738 -3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.670 -8.164 -4.696 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.714 -6.739 -3.632 1.00 0.00 H new ATOM 469 N ARG A 38 9.669 -7.099 -0.709 1.00 0.00 N ATOM 470 CA ARG A 38 10.172 -6.518 0.530 1.00 0.00 C ATOM 471 C ARG A 38 9.202 -6.766 1.681 1.00 0.00 C ATOM 472 O ARG A 38 8.370 -5.923 2.017 1.00 0.00 O ATOM 473 CB ARG A 38 10.401 -5.015 0.357 1.00 0.00 C ATOM 474 CG ARG A 38 10.766 -4.614 -1.063 1.00 0.00 C ATOM 475 CD ARG A 38 10.638 -3.113 -1.268 1.00 0.00 C ATOM 476 NE ARG A 38 11.769 -2.384 -0.700 1.00 0.00 N ATOM 477 CZ ARG A 38 11.731 -1.093 -0.391 1.00 0.00 C ATOM 478 NH1 ARG A 38 10.625 -0.391 -0.594 1.00 0.00 N ATOM 479 NH2 ARG A 38 12.802 -0.501 0.123 1.00 0.00 N ATOM 0 H ARG A 38 8.815 -6.667 -1.061 1.00 0.00 H new ATOM 0 HA ARG A 38 11.121 -6.999 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.498 -4.482 0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.196 -4.697 1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.788 -4.926 -1.279 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.118 -5.135 -1.767 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.567 -2.898 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.714 -2.762 -0.809 1.00 0.00 H new ATOM 0 HE ARG A 38 12.636 -2.895 -0.531 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.800 -0.842 -0.989 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.599 0.600 -0.356 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.655 -1.038 0.281 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.772 0.491 0.360 1.00 0.00 H new ATOM 493 N PRO A 39 9.308 -7.951 2.299 1.00 0.00 N ATOM 494 CA PRO A 39 8.448 -8.339 3.422 1.00 0.00 C ATOM 495 C PRO A 39 8.751 -7.541 4.686 1.00 0.00 C ATOM 496 O PRO A 39 7.952 -7.517 5.623 1.00 0.00 O ATOM 497 CB PRO A 39 8.781 -9.818 3.630 1.00 0.00 C ATOM 498 CG PRO A 39 10.163 -9.974 3.095 1.00 0.00 C ATOM 499 CD PRO A 39 10.276 -9.005 1.951 1.00 0.00 C ATOM 0 HA PRO A 39 7.395 -8.151 3.213 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.731 -10.090 4.684 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.077 -10.461 3.101 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.906 -9.759 3.863 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.339 -10.996 2.759 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.287 -8.608 1.859 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.031 -9.477 0.999 1.00 0.00 H new ATOM 507 N HIS A 40 9.909 -6.889 4.706 1.00 0.00 N ATOM 508 CA HIS A 40 10.316 -6.089 5.855 1.00 0.00 C ATOM 509 C HIS A 40 9.719 -4.687 5.781 1.00 0.00 C ATOM 510 O HIS A 40 10.363 -3.707 6.155 1.00 0.00 O ATOM 511 CB HIS A 40 11.841 -6.004 5.929 1.00 0.00 C ATOM 512 CG HIS A 40 12.464 -7.101 6.735 1.00 0.00 C ATOM 513 ND1 HIS A 40 12.166 -7.322 8.064 1.00 0.00 N ATOM 514 CD2 HIS A 40 13.373 -8.044 6.394 1.00 0.00 C ATOM 515 CE1 HIS A 40 12.866 -8.352 8.504 1.00 0.00 C ATOM 516 NE2 HIS A 40 13.606 -8.809 7.511 1.00 0.00 N ATOM 0 H HIS A 40 10.582 -6.899 3.940 1.00 0.00 H new ATOM 0 HA HIS A 40 9.942 -6.576 6.756 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.248 -6.031 4.918 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.123 -5.043 6.360 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.830 -8.171 5.424 1.00 0.00 H new ATOM 0 HE1 HIS A 40 12.838 -8.753 9.507 1.00 0.00 H new ATOM 0 HE2 HIS A 40 14.246 -9.601 7.564 1.00 0.00 H new ATOM 524 N SER A 41 8.485 -4.600 5.295 1.00 0.00 N ATOM 525 CA SER A 41 7.803 -3.317 5.167 1.00 0.00 C ATOM 526 C SER A 41 7.123 -2.931 6.476 1.00 0.00 C ATOM 527 O SER A 41 6.546 -3.775 7.162 1.00 0.00 O ATOM 528 CB SER A 41 6.770 -3.376 4.040 1.00 0.00 C ATOM 529 OG SER A 41 7.399 -3.356 2.770 1.00 0.00 O ATOM 0 H SER A 41 7.937 -5.402 4.984 1.00 0.00 H new ATOM 0 HA SER A 41 8.548 -2.559 4.928 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.171 -4.281 4.138 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.087 -2.531 4.124 1.00 0.00 H new ATOM 0 HG SER A 41 6.748 -3.090 2.087 1.00 0.00 H new ATOM 535 N ASP A 42 7.196 -1.649 6.818 1.00 0.00 N ATOM 536 CA ASP A 42 6.587 -1.149 8.045 1.00 0.00 C ATOM 537 C ASP A 42 5.066 -1.141 7.932 1.00 0.00 C ATOM 538 O ASP A 42 4.360 -1.429 8.899 1.00 0.00 O ATOM 539 CB ASP A 42 7.095 0.261 8.353 1.00 0.00 C ATOM 540 CG ASP A 42 8.593 0.392 8.157 1.00 0.00 C ATOM 541 OD1 ASP A 42 9.289 -0.645 8.187 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.069 1.531 7.973 1.00 0.00 O ATOM 0 H ASP A 42 7.671 -0.937 6.263 1.00 0.00 H new ATOM 0 HA ASP A 42 6.870 -1.815 8.860 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.583 0.977 7.710 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.842 0.519 9.381 1.00 0.00 H new ATOM 547 N PHE A 43 4.567 -0.808 6.746 1.00 0.00 N ATOM 548 CA PHE A 43 3.129 -0.760 6.508 1.00 0.00 C ATOM 549 C PHE A 43 2.516 -2.155 6.599 1.00 0.00 C ATOM 550 O PHE A 43 1.322 -2.304 6.862 1.00 0.00 O ATOM 551 CB PHE A 43 2.838 -0.152 5.134 1.00 0.00 C ATOM 552 CG PHE A 43 3.819 -0.567 4.075 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.629 -1.736 3.356 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.931 0.212 3.799 1.00 0.00 C ATOM 555 CE1 PHE A 43 4.529 -2.120 2.380 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.834 -0.167 2.824 1.00 0.00 C ATOM 557 CZ PHE A 43 5.634 -1.335 2.115 1.00 0.00 C ATOM 0 H PHE A 43 5.137 -0.567 5.935 1.00 0.00 H new ATOM 0 HA PHE A 43 2.679 -0.133 7.278 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.835 -0.442 4.822 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.844 0.935 5.218 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.768 -2.354 3.561 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.094 1.125 4.352 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.368 -3.033 1.825 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.696 0.450 2.617 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.340 -1.634 1.355 1.00 0.00 H new ATOM 567 N CYS A 44 3.341 -3.172 6.378 1.00 0.00 N ATOM 568 CA CYS A 44 2.881 -4.555 6.433 1.00 0.00 C ATOM 569 C CYS A 44 3.239 -5.194 7.771 1.00 0.00 C ATOM 570 O CYS A 44 2.549 -6.098 8.244 1.00 0.00 O ATOM 571 CB CYS A 44 3.493 -5.364 5.289 1.00 0.00 C ATOM 572 SG CYS A 44 2.505 -5.364 3.775 1.00 0.00 S ATOM 0 H CYS A 44 4.332 -3.065 6.159 1.00 0.00 H new ATOM 0 HA CYS A 44 1.796 -4.555 6.329 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.482 -4.965 5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.632 -6.393 5.620 1.00 0.00 H new ATOM 0 HG CYS A 44 2.352 -6.585 3.357 1.00 0.00 H new ATOM 578 N LEU A 45 4.322 -4.720 8.377 1.00 0.00 N ATOM 579 CA LEU A 45 4.773 -5.245 9.661 1.00 0.00 C ATOM 580 C LEU A 45 3.951 -4.663 10.806 1.00 0.00 C ATOM 581 O LEU A 45 3.419 -5.398 11.637 1.00 0.00 O ATOM 582 CB LEU A 45 6.255 -4.931 9.870 1.00 0.00 C ATOM 583 CG LEU A 45 6.844 -5.343 11.220 1.00 0.00 C ATOM 584 CD1 LEU A 45 8.345 -5.560 11.104 1.00 0.00 C ATOM 585 CD2 LEU A 45 6.536 -4.294 12.278 1.00 0.00 C ATOM 0 H LEU A 45 4.904 -3.973 8.000 1.00 0.00 H new ATOM 0 HA LEU A 45 4.635 -6.326 9.653 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.825 -5.423 9.082 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.400 -3.858 9.745 1.00 0.00 H new ATOM 0 HG LEU A 45 6.384 -6.283 11.524 1.00 0.00 H new ATOM 0 HD11 LEU A 45 8.746 -5.853 12.074 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.544 -6.347 10.377 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.822 -4.636 10.778 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.963 -4.603 13.232 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.968 -3.339 11.980 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.456 -4.187 12.381 1.00 0.00 H new ATOM 597 N GLY A 46 3.851 -3.338 10.843 1.00 0.00 N ATOM 598 CA GLY A 46 3.091 -2.680 11.889 1.00 0.00 C ATOM 599 C GLY A 46 1.606 -2.970 11.797 1.00 0.00 C ATOM 600 O GLY A 46 0.885 -2.877 12.791 1.00 0.00 O ATOM 0 H GLY A 46 4.283 -2.708 10.167 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.462 -3.004 12.862 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.252 -1.604 11.829 1.00 0.00 H new ATOM 604 N CYS A 47 1.147 -3.320 10.600 1.00 0.00 N ATOM 605 CA CYS A 47 -0.263 -3.621 10.381 1.00 0.00 C ATOM 606 C CYS A 47 -0.597 -5.033 10.853 1.00 0.00 C ATOM 607 O CYS A 47 -1.564 -5.240 11.586 1.00 0.00 O ATOM 608 CB CYS A 47 -0.614 -3.469 8.900 1.00 0.00 C ATOM 609 SG CYS A 47 -1.149 -1.806 8.435 1.00 0.00 S ATOM 0 H CYS A 47 1.730 -3.402 9.767 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.855 -2.914 10.962 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.256 -3.740 8.302 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.405 -4.176 8.651 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.381 -1.352 7.490 1.00 0.00 H new ATOM 615 N ALA A 48 0.208 -6.000 10.427 1.00 0.00 N ATOM 616 CA ALA A 48 -0.001 -7.391 10.806 1.00 0.00 C ATOM 617 C ALA A 48 0.187 -7.585 12.307 1.00 0.00 C ATOM 618 O ALA A 48 1.292 -7.860 12.773 1.00 0.00 O ATOM 619 CB ALA A 48 0.945 -8.298 10.032 1.00 0.00 C ATOM 0 H ALA A 48 1.012 -5.845 9.818 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.028 -7.659 10.557 1.00 0.00 H new ATOM 0 HB1 ALA A 48 0.777 -9.334 10.326 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.760 -8.189 8.963 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.976 -8.021 10.252 1.00 0.00 H new ATOM 625 N ALA A 49 -0.899 -7.440 13.059 1.00 0.00 N ATOM 626 CA ALA A 49 -0.854 -7.601 14.507 1.00 0.00 C ATOM 627 C ALA A 49 -0.879 -9.075 14.896 1.00 0.00 C ATOM 628 O ALA A 49 -1.939 -9.633 15.182 1.00 0.00 O ATOM 629 CB ALA A 49 -2.013 -6.861 15.157 1.00 0.00 C ATOM 0 H ALA A 49 -1.822 -7.211 12.689 1.00 0.00 H new ATOM 0 HA ALA A 49 0.082 -7.173 14.867 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.967 -6.990 16.238 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.949 -5.800 14.915 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.956 -7.262 14.784 1.00 0.00 H new ATOM 635 N ALA A 50 0.293 -9.701 14.905 1.00 0.00 N ATOM 636 CA ALA A 50 0.404 -11.110 15.261 1.00 0.00 C ATOM 637 C ALA A 50 -0.284 -11.396 16.592 1.00 0.00 C ATOM 638 O ALA A 50 -0.635 -12.539 16.887 1.00 0.00 O ATOM 639 CB ALA A 50 1.867 -11.525 15.321 1.00 0.00 C ATOM 0 H ALA A 50 1.179 -9.254 14.670 1.00 0.00 H new ATOM 0 HA ALA A 50 -0.097 -11.695 14.490 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.935 -12.580 15.588 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.330 -11.366 14.347 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.384 -10.927 16.071 1.00 0.00 H new TER 645 ALA A 50