USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 361 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 32 THR OG1 : rot 180:sc= 0.0486 USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=0.049,f=0.049) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 179:sc= -0.0326 (180deg=-0.0352) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0221 USER MOD Single : A 28 SER OG : rot -179:sc= 0.0188 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= 0.107 (180deg=0.0204) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.809 -11.033 -2.012 1.00 0.00 N ATOM 2 CA LYS A 1 -8.777 -10.379 -1.100 1.00 0.00 C ATOM 3 C LYS A 1 -9.453 -9.194 -1.840 1.00 0.00 C ATOM 4 O LYS A 1 -8.781 -8.330 -2.417 1.00 0.00 O ATOM 5 CB LYS A 1 -8.110 -9.895 0.216 1.00 0.00 C ATOM 6 CG LYS A 1 -7.459 -10.961 1.129 1.00 0.00 C ATOM 7 CD LYS A 1 -8.454 -11.929 1.803 1.00 0.00 C ATOM 8 CE LYS A 1 -7.759 -12.914 2.760 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.730 -13.820 3.401 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.353 -11.828 -1.521 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.308 -11.386 -2.853 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.086 -10.344 -2.302 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.529 -11.115 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.344 -9.165 -0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.865 -9.369 0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.752 -11.543 0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.885 -10.454 1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.198 -11.355 2.355 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.988 -12.489 1.035 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.022 -13.499 2.210 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.218 -12.358 3.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.229 -14.470 4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.418 -13.262 3.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.229 -14.367 2.671 1.00 0.00 H new ATOM 24 N LYS A 2 -10.796 -9.157 -1.790 1.00 0.00 N ATOM 25 CA LYS A 2 -11.610 -8.118 -2.481 1.00 0.00 C ATOM 26 C LYS A 2 -11.766 -6.839 -1.607 1.00 0.00 C ATOM 27 O LYS A 2 -11.908 -6.915 -0.381 1.00 0.00 O ATOM 28 CB LYS A 2 -13.010 -8.690 -2.850 1.00 0.00 C ATOM 29 CG LYS A 2 -13.057 -9.869 -3.854 1.00 0.00 C ATOM 30 CD LYS A 2 -12.570 -9.532 -5.279 1.00 0.00 C ATOM 31 CE LYS A 2 -12.699 -10.722 -6.246 1.00 0.00 C ATOM 32 NZ LYS A 2 -12.221 -10.374 -7.596 1.00 0.00 N ATOM 0 H LYS A 2 -11.354 -9.838 -1.275 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.085 -7.836 -3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.495 -9.013 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.609 -7.876 -3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.449 -10.685 -3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.082 -10.235 -3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.145 -8.691 -5.666 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.528 -9.214 -5.237 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.127 -11.567 -5.863 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.741 -11.039 -6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.322 -11.198 -8.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.783 -9.583 -7.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.220 -10.095 -7.549 1.00 0.00 H new ATOM 45 N LYS A 3 -11.759 -5.666 -2.276 1.00 0.00 N ATOM 46 CA LYS A 3 -11.948 -4.323 -1.652 1.00 0.00 C ATOM 47 C LYS A 3 -10.654 -3.875 -0.914 1.00 0.00 C ATOM 48 O LYS A 3 -10.399 -4.319 0.208 1.00 0.00 O ATOM 49 CB LYS A 3 -13.225 -4.129 -0.778 1.00 0.00 C ATOM 50 CG LYS A 3 -14.564 -4.377 -1.507 1.00 0.00 C ATOM 51 CD LYS A 3 -15.793 -4.130 -0.611 1.00 0.00 C ATOM 52 CE LYS A 3 -17.121 -4.399 -1.341 1.00 0.00 C ATOM 53 NZ LYS A 3 -18.278 -4.147 -0.464 1.00 0.00 N ATOM 0 H LYS A 3 -11.620 -5.617 -3.285 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.139 -3.658 -2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.166 -4.801 0.078 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.226 -3.112 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.622 -3.727 -2.380 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.588 -5.404 -1.872 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.731 -4.770 0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.779 -3.099 -0.258 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -17.187 -3.764 -2.224 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -17.144 -5.432 -1.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -19.157 -4.337 -0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -18.226 -4.771 0.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -18.268 -3.155 -0.153 1.00 0.00 H new ATOM 66 N CYS A 4 -9.873 -3.005 -1.584 1.00 0.00 N ATOM 67 CA CYS A 4 -8.624 -2.368 -1.125 1.00 0.00 C ATOM 68 C CYS A 4 -8.266 -2.048 0.378 1.00 0.00 C ATOM 69 O CYS A 4 -9.028 -2.275 1.320 1.00 0.00 O ATOM 70 CB CYS A 4 -8.818 -1.026 -1.816 1.00 0.00 C ATOM 71 SG CYS A 4 -10.198 -0.059 -1.204 1.00 0.00 S ATOM 0 H CYS A 4 -10.117 -2.708 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.817 -3.073 -1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.905 -0.441 -1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.959 -1.199 -2.883 1.00 0.00 H new ATOM 76 N ILE A 5 -7.066 -1.443 0.537 1.00 0.00 N ATOM 77 CA ILE A 5 -6.513 -0.929 1.798 1.00 0.00 C ATOM 78 C ILE A 5 -6.787 0.608 1.779 1.00 0.00 C ATOM 79 O ILE A 5 -6.148 1.334 1.006 1.00 0.00 O ATOM 80 CB ILE A 5 -4.976 -1.218 1.839 1.00 0.00 C ATOM 81 CG1 ILE A 5 -4.560 -2.678 1.549 1.00 0.00 C ATOM 82 CG2 ILE A 5 -4.345 -0.701 3.136 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.946 -3.743 2.559 1.00 0.00 C ATOM 0 H ILE A 5 -6.433 -1.296 -0.250 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.961 -1.397 2.675 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.574 -0.655 0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.985 -2.961 0.586 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.476 -2.700 1.438 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.277 -0.918 3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.497 0.376 3.210 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.812 -1.193 3.989 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.586 -4.714 2.219 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.498 -3.508 3.525 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.031 -3.773 2.660 1.00 0.00 H new ATOM 95 N ALA A 6 -7.695 1.110 2.631 1.00 0.00 N ATOM 96 CA ALA A 6 -7.962 2.576 2.726 1.00 0.00 C ATOM 97 C ALA A 6 -7.160 3.224 3.892 1.00 0.00 C ATOM 98 O ALA A 6 -7.713 3.685 4.896 1.00 0.00 O ATOM 99 CB ALA A 6 -9.483 2.786 2.794 1.00 0.00 C ATOM 0 H ALA A 6 -8.257 0.539 3.262 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.603 3.097 1.839 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.700 3.852 2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.947 2.379 1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.882 2.276 3.671 1.00 0.00 H new ATOM 105 N LYS A 7 -5.825 3.237 3.718 1.00 0.00 N ATOM 106 CA LYS A 7 -4.848 3.719 4.721 1.00 0.00 C ATOM 107 C LYS A 7 -3.492 3.876 3.978 1.00 0.00 C ATOM 108 O LYS A 7 -2.961 2.900 3.436 1.00 0.00 O ATOM 109 CB LYS A 7 -4.724 2.716 5.911 1.00 0.00 C ATOM 110 CG LYS A 7 -3.759 3.139 7.045 1.00 0.00 C ATOM 111 CD LYS A 7 -3.645 2.134 8.210 1.00 0.00 C ATOM 112 CE LYS A 7 -4.890 2.051 9.115 1.00 0.00 C ATOM 113 NZ LYS A 7 -4.683 1.111 10.230 1.00 0.00 N ATOM 0 H LYS A 7 -5.383 2.907 2.860 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.168 4.668 5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.715 2.564 6.339 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.395 1.754 5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.767 3.294 6.620 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.088 4.099 7.443 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.445 1.144 7.799 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.785 2.405 8.823 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.121 3.040 9.510 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.750 1.734 8.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.539 1.078 10.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.486 0.162 9.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.877 1.428 10.806 1.00 0.00 H new ATOM 126 N ASP A 8 -2.907 5.091 4.013 1.00 0.00 N ATOM 127 CA ASP A 8 -1.495 5.325 3.580 1.00 0.00 C ATOM 128 C ASP A 8 -0.534 4.682 4.602 1.00 0.00 C ATOM 129 O ASP A 8 -0.658 4.950 5.805 1.00 0.00 O ATOM 130 CB ASP A 8 -1.097 6.825 3.433 1.00 0.00 C ATOM 131 CG ASP A 8 -1.440 7.803 4.572 1.00 0.00 C ATOM 132 OD1 ASP A 8 -2.537 8.346 4.688 1.00 0.00 O ATOM 133 OD2 ASP A 8 -0.387 7.991 5.432 1.00 0.00 O ATOM 0 H ASP A 8 -3.384 5.933 4.336 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.419 4.876 2.590 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.019 6.866 3.278 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.565 7.202 2.523 1.00 0.00 H new ATOM 139 N TYR A 9 0.457 3.879 4.147 1.00 0.00 N ATOM 140 CA TYR A 9 1.413 3.202 5.060 1.00 0.00 C ATOM 141 C TYR A 9 0.654 2.086 5.861 1.00 0.00 C ATOM 142 O TYR A 9 0.753 1.952 7.084 1.00 0.00 O ATOM 143 CB TYR A 9 2.296 4.184 5.904 1.00 0.00 C ATOM 144 CG TYR A 9 2.553 5.686 5.527 1.00 0.00 C ATOM 145 CD1 TYR A 9 2.418 6.238 4.241 1.00 0.00 C ATOM 146 CD2 TYR A 9 3.002 6.520 6.552 1.00 0.00 C ATOM 147 CE1 TYR A 9 2.780 7.548 3.974 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.365 7.838 6.292 1.00 0.00 C ATOM 149 CZ TYR A 9 3.249 8.355 5.004 1.00 0.00 C ATOM 150 OH TYR A 9 3.609 9.652 4.751 1.00 0.00 O ATOM 0 H TYR A 9 0.616 3.684 3.159 1.00 0.00 H new ATOM 0 HA TYR A 9 2.179 2.698 4.470 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.867 4.192 6.906 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.278 3.718 5.981 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.023 5.627 3.443 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.069 6.138 7.560 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.698 7.940 2.971 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.738 8.462 7.091 1.00 0.00 H new ATOM 0 HH TYR A 9 3.913 10.075 5.581 1.00 0.00 H new ATOM 160 N GLY A 10 -0.128 1.307 5.091 1.00 0.00 N ATOM 161 CA GLY A 10 -0.952 0.196 5.591 1.00 0.00 C ATOM 162 C GLY A 10 -0.103 -1.070 5.700 1.00 0.00 C ATOM 163 O GLY A 10 1.089 -0.954 5.984 1.00 0.00 O ATOM 0 H GLY A 10 -0.205 1.437 4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.369 0.450 6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.793 0.024 4.919 1.00 0.00 H new ATOM 167 N ARG A 11 -0.741 -2.242 5.583 1.00 0.00 N ATOM 168 CA ARG A 11 -0.099 -3.570 5.760 1.00 0.00 C ATOM 169 C ARG A 11 -0.763 -4.479 4.685 1.00 0.00 C ATOM 170 O ARG A 11 -1.647 -5.303 4.940 1.00 0.00 O ATOM 171 CB ARG A 11 -0.245 -4.127 7.209 1.00 0.00 C ATOM 172 CG ARG A 11 0.467 -3.354 8.345 1.00 0.00 C ATOM 173 CD ARG A 11 2.006 -3.356 8.253 1.00 0.00 C ATOM 174 NE ARG A 11 2.610 -2.511 9.330 1.00 0.00 N ATOM 175 CZ ARG A 11 3.824 -2.188 9.546 1.00 0.00 C ATOM 176 NH1 ARG A 11 4.834 -2.604 8.786 1.00 0.00 N ATOM 177 NH2 ARG A 11 4.093 -1.403 10.573 1.00 0.00 N ATOM 0 H ARG A 11 -1.734 -2.305 5.359 1.00 0.00 H new ATOM 0 HA ARG A 11 0.981 -3.516 5.624 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.308 -4.172 7.447 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.126 -5.152 7.215 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.117 -2.322 8.340 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.172 -3.786 9.301 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.377 -4.377 8.336 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.316 -2.983 7.277 1.00 0.00 H new ATOM 0 HE ARG A 11 1.941 -2.132 10.001 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.654 -3.211 7.986 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.788 -2.316 9.003 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.338 -1.070 11.172 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.056 -1.130 10.768 1.00 0.00 H new ATOM 190 N CYS A 12 -0.305 -4.238 3.454 1.00 0.00 N ATOM 191 CA CYS A 12 -0.903 -4.775 2.209 1.00 0.00 C ATOM 192 C CYS A 12 -0.278 -6.129 1.786 1.00 0.00 C ATOM 193 O CYS A 12 0.480 -6.774 2.521 1.00 0.00 O ATOM 194 CB CYS A 12 -0.784 -3.634 1.180 1.00 0.00 C ATOM 195 SG CYS A 12 0.930 -3.315 0.791 1.00 0.00 S ATOM 0 H CYS A 12 0.511 -3.651 3.281 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.952 -5.047 2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.326 -3.898 0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.247 -2.730 1.576 1.00 0.00 H new ATOM 200 N LYS A 13 -0.657 -6.568 0.582 1.00 0.00 N ATOM 201 CA LYS A 13 -0.010 -7.719 -0.095 1.00 0.00 C ATOM 202 C LYS A 13 -0.161 -7.577 -1.635 1.00 0.00 C ATOM 203 O LYS A 13 -1.209 -7.181 -2.153 1.00 0.00 O ATOM 204 CB LYS A 13 -0.613 -9.060 0.411 1.00 0.00 C ATOM 205 CG LYS A 13 0.267 -10.295 0.112 1.00 0.00 C ATOM 206 CD LYS A 13 -0.392 -11.656 0.400 1.00 0.00 C ATOM 207 CE LYS A 13 -0.796 -11.960 1.858 1.00 0.00 C ATOM 208 NZ LYS A 13 0.352 -12.059 2.780 1.00 0.00 N ATOM 0 H LYS A 13 -1.414 -6.146 0.044 1.00 0.00 H new ATOM 0 HA LYS A 13 1.053 -7.724 0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.773 -8.992 1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.591 -9.203 -0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.560 -10.266 -0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.181 -10.220 0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.285 -11.734 -0.219 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.293 -12.437 0.071 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.468 -11.178 2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.354 -12.896 1.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.008 -12.247 3.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.975 -12.835 2.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.883 -11.165 2.771 1.00 0.00 H new ATOM 221 N TRP A 14 0.902 -7.963 -2.363 1.00 0.00 N ATOM 222 CA TRP A 14 0.841 -8.146 -3.841 1.00 0.00 C ATOM 223 C TRP A 14 0.515 -9.657 -4.025 1.00 0.00 C ATOM 224 O TRP A 14 1.378 -10.532 -3.900 1.00 0.00 O ATOM 225 CB TRP A 14 2.152 -7.667 -4.520 1.00 0.00 C ATOM 226 CG TRP A 14 2.236 -6.174 -4.913 1.00 0.00 C ATOM 227 CD1 TRP A 14 1.446 -5.071 -4.473 1.00 0.00 C ATOM 228 CD2 TRP A 14 3.115 -5.633 -5.843 1.00 0.00 C ATOM 229 NE1 TRP A 14 1.779 -3.889 -5.156 1.00 0.00 N ATOM 230 CE2 TRP A 14 2.833 -4.250 -5.973 1.00 0.00 C ATOM 231 CE3 TRP A 14 4.167 -6.220 -6.596 1.00 0.00 C ATOM 232 CZ2 TRP A 14 3.604 -3.443 -6.843 1.00 0.00 C ATOM 233 CZ3 TRP A 14 4.911 -5.406 -7.450 1.00 0.00 C ATOM 234 CH2 TRP A 14 4.635 -4.038 -7.571 1.00 0.00 C ATOM 0 H TRP A 14 1.819 -8.157 -1.960 1.00 0.00 H new ATOM 0 HA TRP A 14 0.080 -7.539 -4.332 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.981 -7.887 -3.848 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.304 -8.263 -5.420 1.00 0.00 H new ATOM 0 HD1 TRP A 14 0.685 -5.136 -3.709 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.341 -2.972 -5.068 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.386 -7.274 -6.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.398 -2.387 -6.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.714 -5.838 -8.028 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.230 -3.433 -8.239 1.00 0.00 H new ATOM 245 N GLY A 15 -0.780 -9.917 -4.263 1.00 0.00 N ATOM 246 CA GLY A 15 -1.377 -11.271 -4.151 1.00 0.00 C ATOM 247 C GLY A 15 -2.797 -11.195 -3.558 1.00 0.00 C ATOM 248 O GLY A 15 -3.805 -11.521 -4.191 1.00 0.00 O ATOM 0 H GLY A 15 -1.449 -9.198 -4.539 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.413 -11.740 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.748 -11.900 -3.521 1.00 0.00 H new ATOM 252 N GLY A 16 -2.796 -10.714 -2.319 1.00 0.00 N ATOM 253 CA GLY A 16 -3.997 -10.269 -1.582 1.00 0.00 C ATOM 254 C GLY A 16 -4.586 -8.950 -2.114 1.00 0.00 C ATOM 255 O GLY A 16 -4.599 -8.660 -3.316 1.00 0.00 O ATOM 0 H GLY A 16 -1.939 -10.616 -1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.758 -11.047 -1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.744 -10.147 -0.529 1.00 0.00 H new ATOM 259 N THR A 17 -5.060 -8.155 -1.155 1.00 0.00 N ATOM 260 CA THR A 17 -5.658 -6.811 -1.424 1.00 0.00 C ATOM 261 C THR A 17 -4.624 -5.832 -2.084 1.00 0.00 C ATOM 262 O THR A 17 -3.492 -5.785 -1.590 1.00 0.00 O ATOM 263 CB THR A 17 -6.262 -6.082 -0.168 1.00 0.00 C ATOM 264 OG1 THR A 17 -6.355 -6.907 0.991 1.00 0.00 O ATOM 265 CG2 THR A 17 -7.631 -5.466 -0.424 1.00 0.00 C ATOM 0 H THR A 17 -5.049 -8.407 -0.167 1.00 0.00 H new ATOM 0 HA THR A 17 -6.479 -7.040 -2.103 1.00 0.00 H new ATOM 0 HB THR A 17 -5.540 -5.288 0.023 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.736 -6.390 1.731 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.987 -4.980 0.484 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.555 -4.729 -1.224 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.333 -6.247 -0.716 1.00 0.00 H new ATOM 273 N PRO A 18 -4.958 -4.998 -3.112 1.00 0.00 N ATOM 274 CA PRO A 18 -4.067 -3.901 -3.607 1.00 0.00 C ATOM 275 C PRO A 18 -3.833 -2.786 -2.523 1.00 0.00 C ATOM 276 O PRO A 18 -3.466 -3.044 -1.374 1.00 0.00 O ATOM 277 CB PRO A 18 -4.865 -3.500 -4.890 1.00 0.00 C ATOM 278 CG PRO A 18 -6.312 -3.632 -4.410 1.00 0.00 C ATOM 279 CD PRO A 18 -6.258 -5.033 -3.824 1.00 0.00 C ATOM 0 HA PRO A 18 -3.029 -4.154 -3.823 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.633 -2.486 -5.216 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.650 -4.162 -5.729 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.577 -2.878 -3.669 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.032 -3.546 -5.224 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.091 -5.229 -3.149 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.284 -5.803 -4.595 1.00 0.00 H new ATOM 287 N CYS A 19 -4.014 -1.545 -2.953 1.00 0.00 N ATOM 288 CA CYS A 19 -4.175 -0.365 -2.077 1.00 0.00 C ATOM 289 C CYS A 19 -5.104 0.589 -2.874 1.00 0.00 C ATOM 290 O CYS A 19 -5.102 0.692 -4.110 1.00 0.00 O ATOM 291 CB CYS A 19 -2.877 0.296 -1.612 1.00 0.00 C ATOM 292 SG CYS A 19 -3.140 1.201 -0.083 1.00 0.00 S ATOM 0 H CYS A 19 -4.056 -1.312 -3.945 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.604 -0.662 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.109 -0.463 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.511 0.974 -2.383 1.00 0.00 H new ATOM 297 N CYS A 20 -5.903 1.302 -2.098 1.00 0.00 N ATOM 298 CA CYS A 20 -7.124 1.981 -2.631 1.00 0.00 C ATOM 299 C CYS A 20 -7.048 3.381 -3.298 1.00 0.00 C ATOM 300 O CYS A 20 -7.416 3.503 -4.471 1.00 0.00 O ATOM 301 CB CYS A 20 -8.215 1.968 -1.541 1.00 0.00 C ATOM 302 SG CYS A 20 -9.845 1.607 -2.173 1.00 0.00 S ATOM 0 H CYS A 20 -5.749 1.439 -1.099 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.343 1.373 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.954 1.227 -0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.233 2.938 -1.044 1.00 0.00 H new ATOM 307 N ARG A 21 -6.645 4.426 -2.551 1.00 0.00 N ATOM 308 CA ARG A 21 -6.844 5.847 -2.964 1.00 0.00 C ATOM 309 C ARG A 21 -5.605 6.440 -3.689 1.00 0.00 C ATOM 310 O ARG A 21 -4.897 7.316 -3.178 1.00 0.00 O ATOM 311 CB ARG A 21 -7.298 6.675 -1.724 1.00 0.00 C ATOM 312 CG ARG A 21 -8.610 6.202 -1.038 1.00 0.00 C ATOM 313 CD ARG A 21 -9.060 7.034 0.178 1.00 0.00 C ATOM 314 NE ARG A 21 -8.206 6.798 1.369 1.00 0.00 N ATOM 315 CZ ARG A 21 -8.481 7.229 2.614 1.00 0.00 C ATOM 316 NH1 ARG A 21 -9.568 7.928 2.935 1.00 0.00 N ATOM 317 NH2 ARG A 21 -7.620 6.943 3.574 1.00 0.00 N ATOM 0 H ARG A 21 -6.176 4.322 -1.651 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.635 5.895 -3.713 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.497 6.656 -0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.425 7.713 -2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.410 6.211 -1.778 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.481 5.167 -0.721 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.036 8.093 -0.080 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.094 6.789 0.421 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.345 6.269 1.233 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.252 8.167 2.216 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.717 8.225 3.899 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.777 6.410 3.361 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.798 7.255 4.529 1.00 0.00 H new ATOM 330 N GLY A 22 -5.384 5.937 -4.915 1.00 0.00 N ATOM 331 CA GLY A 22 -4.219 6.305 -5.761 1.00 0.00 C ATOM 332 C GLY A 22 -2.859 5.879 -5.172 1.00 0.00 C ATOM 333 O GLY A 22 -2.040 6.740 -4.837 1.00 0.00 O ATOM 0 H GLY A 22 -6.007 5.260 -5.356 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.337 5.848 -6.744 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.217 7.385 -5.910 1.00 0.00 H new ATOM 337 N ARG A 23 -2.664 4.558 -5.013 1.00 0.00 N ATOM 338 CA ARG A 23 -1.542 3.994 -4.224 1.00 0.00 C ATOM 339 C ARG A 23 -0.868 2.794 -4.938 1.00 0.00 C ATOM 340 O ARG A 23 -1.366 2.192 -5.897 1.00 0.00 O ATOM 341 CB ARG A 23 -2.054 3.644 -2.792 1.00 0.00 C ATOM 342 CG ARG A 23 -2.145 4.862 -1.852 1.00 0.00 C ATOM 343 CD ARG A 23 -2.964 4.588 -0.581 1.00 0.00 C ATOM 344 NE ARG A 23 -3.223 5.851 0.152 1.00 0.00 N ATOM 345 CZ ARG A 23 -4.309 6.088 0.909 1.00 0.00 C ATOM 346 NH1 ARG A 23 -5.280 5.200 1.107 1.00 0.00 N ATOM 347 NH2 ARG A 23 -4.420 7.268 1.488 1.00 0.00 N ATOM 0 H ARG A 23 -3.273 3.850 -5.423 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.755 4.742 -4.133 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.038 3.182 -2.870 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.389 2.903 -2.349 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.138 5.169 -1.568 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.593 5.696 -2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.909 4.114 -0.845 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.426 3.891 0.062 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.527 6.593 0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.225 4.279 0.673 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.079 5.441 1.693 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.693 7.971 1.356 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.233 7.477 2.068 1.00 0.00 H new ATOM 360 N GLY A 24 0.330 2.513 -4.421 1.00 0.00 N ATOM 361 CA GLY A 24 1.144 1.355 -4.778 1.00 0.00 C ATOM 362 C GLY A 24 1.718 0.819 -3.465 1.00 0.00 C ATOM 363 O GLY A 24 2.439 1.462 -2.693 1.00 0.00 O ATOM 0 H GLY A 24 0.772 3.107 -3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.543 0.596 -5.279 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.941 1.636 -5.466 1.00 0.00 H new ATOM 367 N CYS A 25 1.336 -0.426 -3.303 1.00 0.00 N ATOM 368 CA CYS A 25 1.715 -1.293 -2.165 1.00 0.00 C ATOM 369 C CYS A 25 3.185 -1.781 -2.313 1.00 0.00 C ATOM 370 O CYS A 25 3.449 -2.845 -2.881 1.00 0.00 O ATOM 371 CB CYS A 25 0.664 -2.431 -2.078 1.00 0.00 C ATOM 372 SG CYS A 25 1.227 -3.821 -1.102 1.00 0.00 S ATOM 0 H CYS A 25 0.730 -0.899 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 25 1.702 -0.753 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.256 -2.038 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.422 -2.774 -3.084 1.00 0.00 H new ATOM 377 N ILE A 26 4.146 -0.997 -1.773 1.00 0.00 N ATOM 378 CA ILE A 26 5.572 -1.424 -1.704 1.00 0.00 C ATOM 379 C ILE A 26 5.726 -2.348 -0.473 1.00 0.00 C ATOM 380 O ILE A 26 5.242 -2.079 0.632 1.00 0.00 O ATOM 381 CB ILE A 26 6.628 -0.280 -1.624 1.00 0.00 C ATOM 382 CG1 ILE A 26 6.525 0.798 -2.745 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.073 -0.829 -1.454 1.00 0.00 C ATOM 384 CD1 ILE A 26 6.543 0.309 -4.203 1.00 0.00 C ATOM 0 H ILE A 26 3.968 -0.073 -1.381 1.00 0.00 H new ATOM 0 HA ILE A 26 5.784 -1.923 -2.649 1.00 0.00 H new ATOM 0 HB ILE A 26 6.373 0.264 -0.714 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.603 1.358 -2.589 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.350 1.499 -2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.775 0.003 -1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.135 -1.413 -0.535 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.324 -1.463 -2.304 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.464 1.164 -4.875 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.475 -0.221 -4.398 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.702 -0.363 -4.372 1.00 0.00 H new ATOM 396 N CYS A 27 6.467 -3.421 -0.746 1.00 0.00 N ATOM 397 CA CYS A 27 6.590 -4.575 0.159 1.00 0.00 C ATOM 398 C CYS A 27 8.031 -4.865 0.660 1.00 0.00 C ATOM 399 O CYS A 27 8.987 -4.140 0.364 1.00 0.00 O ATOM 400 CB CYS A 27 5.906 -5.771 -0.538 1.00 0.00 C ATOM 401 SG CYS A 27 4.203 -5.364 -0.947 1.00 0.00 S ATOM 0 H CYS A 27 7.005 -3.520 -1.607 1.00 0.00 H new ATOM 0 HA CYS A 27 6.083 -4.351 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.452 -6.033 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.932 -6.644 0.114 1.00 0.00 H new ATOM 406 N SER A 28 8.162 -5.932 1.473 1.00 0.00 N ATOM 407 CA SER A 28 9.389 -6.301 2.181 1.00 0.00 C ATOM 408 C SER A 28 10.235 -7.269 1.303 1.00 0.00 C ATOM 409 O SER A 28 10.282 -7.171 0.071 1.00 0.00 O ATOM 410 CB SER A 28 8.789 -6.863 3.499 1.00 0.00 C ATOM 411 OG SER A 28 8.145 -5.867 4.292 1.00 0.00 O ATOM 0 H SER A 28 7.391 -6.575 1.656 1.00 0.00 H new ATOM 0 HA SER A 28 10.117 -5.519 2.394 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.071 -7.647 3.259 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.583 -7.326 4.084 1.00 0.00 H new ATOM 0 HG SER A 28 7.800 -6.275 5.113 1.00 0.00 H new ATOM 417 N ILE A 29 10.904 -8.210 1.970 1.00 0.00 N ATOM 418 CA ILE A 29 11.791 -9.239 1.338 1.00 0.00 C ATOM 419 C ILE A 29 11.100 -10.389 0.508 1.00 0.00 C ATOM 420 O ILE A 29 11.767 -11.246 -0.079 1.00 0.00 O ATOM 421 CB ILE A 29 12.715 -9.730 2.519 1.00 0.00 C ATOM 422 CG1 ILE A 29 13.493 -8.594 3.267 1.00 0.00 C ATOM 423 CG2 ILE A 29 13.675 -10.891 2.169 1.00 0.00 C ATOM 424 CD1 ILE A 29 14.704 -7.969 2.554 1.00 0.00 C ATOM 0 H ILE A 29 10.857 -8.297 2.985 1.00 0.00 H new ATOM 0 HA ILE A 29 12.355 -8.790 0.520 1.00 0.00 H new ATOM 0 HB ILE A 29 11.974 -10.128 3.212 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.786 -7.795 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.835 -8.994 4.221 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.265 -11.153 3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.096 -11.758 1.849 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.341 -10.582 1.364 1.00 0.00 H new ATOM 0 HD11 ILE A 29 15.142 -7.199 3.189 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.447 -8.741 2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.382 -7.523 1.613 1.00 0.00 H new ATOM 436 N MET A 30 9.771 -10.361 0.445 1.00 0.00 N ATOM 437 CA MET A 30 8.912 -11.429 -0.136 1.00 0.00 C ATOM 438 C MET A 30 7.581 -10.938 -0.790 1.00 0.00 C ATOM 439 O MET A 30 7.120 -11.608 -1.720 1.00 0.00 O ATOM 440 CB MET A 30 8.659 -12.514 0.951 1.00 0.00 C ATOM 441 CG MET A 30 8.043 -13.831 0.453 1.00 0.00 C ATOM 442 SD MET A 30 9.089 -14.582 -0.813 1.00 0.00 S ATOM 443 CE MET A 30 8.120 -16.047 -1.220 1.00 0.00 C ATOM 0 H MET A 30 9.230 -9.575 0.805 1.00 0.00 H new ATOM 0 HA MET A 30 9.462 -11.850 -0.978 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.607 -12.740 1.439 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.002 -12.093 1.712 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.921 -14.521 1.288 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.049 -13.643 0.047 1.00 0.00 H new ATOM 0 HE1 MET A 30 8.634 -16.620 -1.991 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.000 -16.663 -0.329 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.139 -15.744 -1.586 1.00 0.00 H new ATOM 453 N GLY A 31 6.941 -9.847 -0.319 1.00 0.00 N ATOM 454 CA GLY A 31 5.555 -9.499 -0.733 1.00 0.00 C ATOM 455 C GLY A 31 4.508 -10.062 0.251 1.00 0.00 C ATOM 456 O GLY A 31 3.680 -10.884 -0.149 1.00 0.00 O ATOM 0 H GLY A 31 7.355 -9.192 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.454 -8.415 -0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.364 -9.891 -1.732 1.00 0.00 H new ATOM 460 N THR A 32 4.570 -9.630 1.527 1.00 0.00 N ATOM 461 CA THR A 32 3.813 -10.264 2.646 1.00 0.00 C ATOM 462 C THR A 32 3.485 -9.231 3.761 1.00 0.00 C ATOM 463 O THR A 32 2.385 -8.690 3.894 1.00 0.00 O ATOM 464 CB THR A 32 4.477 -11.597 3.163 1.00 0.00 C ATOM 465 OG1 THR A 32 5.895 -11.475 3.264 1.00 0.00 O ATOM 466 CG2 THR A 32 4.164 -12.860 2.344 1.00 0.00 C ATOM 0 H THR A 32 5.141 -8.836 1.819 1.00 0.00 H new ATOM 0 HA THR A 32 2.851 -10.590 2.250 1.00 0.00 H new ATOM 0 HB THR A 32 4.019 -11.733 4.143 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.274 -12.319 3.589 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.671 -13.717 2.788 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.088 -13.036 2.343 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.510 -12.724 1.319 1.00 0.00 H new ATOM 474 N ASN A 33 4.540 -9.008 4.523 1.00 0.00 N ATOM 475 CA ASN A 33 4.755 -7.987 5.576 1.00 0.00 C ATOM 476 C ASN A 33 4.934 -6.498 5.130 1.00 0.00 C ATOM 477 O ASN A 33 5.642 -5.680 5.725 1.00 0.00 O ATOM 478 CB ASN A 33 6.103 -8.532 6.126 1.00 0.00 C ATOM 479 CG ASN A 33 6.032 -9.695 7.141 1.00 0.00 C ATOM 480 OD1 ASN A 33 5.543 -9.539 8.259 1.00 0.00 O ATOM 481 ND2 ASN A 33 6.519 -10.870 6.773 1.00 0.00 N ATOM 0 H ASN A 33 5.369 -9.594 4.421 1.00 0.00 H new ATOM 0 HA ASN A 33 3.893 -7.897 6.237 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.706 -8.859 5.279 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.635 -7.705 6.596 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.491 -11.659 7.419 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.922 -10.987 5.843 1.00 0.00 H new ATOM 488 N CYS A 34 4.198 -6.200 4.078 1.00 0.00 N ATOM 489 CA CYS A 34 4.306 -4.975 3.262 1.00 0.00 C ATOM 490 C CYS A 34 3.726 -3.722 3.953 1.00 0.00 C ATOM 491 O CYS A 34 3.442 -3.686 5.153 1.00 0.00 O ATOM 492 CB CYS A 34 3.561 -5.370 1.964 1.00 0.00 C ATOM 493 SG CYS A 34 3.585 -4.255 0.582 1.00 0.00 S ATOM 0 H CYS A 34 3.468 -6.827 3.740 1.00 0.00 H new ATOM 0 HA CYS A 34 5.337 -4.672 3.083 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.972 -6.321 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.518 -5.548 2.225 1.00 0.00 H new ATOM 498 N GLU A 35 3.606 -2.687 3.128 1.00 0.00 N ATOM 499 CA GLU A 35 2.912 -1.424 3.502 1.00 0.00 C ATOM 500 C GLU A 35 2.235 -0.751 2.289 1.00 0.00 C ATOM 501 O GLU A 35 2.600 -1.017 1.137 1.00 0.00 O ATOM 502 CB GLU A 35 3.850 -0.389 4.217 1.00 0.00 C ATOM 503 CG GLU A 35 4.404 -0.790 5.603 1.00 0.00 C ATOM 504 CD GLU A 35 5.020 0.373 6.384 1.00 0.00 C ATOM 505 OE1 GLU A 35 6.232 0.547 6.497 1.00 0.00 O ATOM 506 OE2 GLU A 35 4.065 1.182 6.946 1.00 0.00 O ATOM 0 H GLU A 35 3.981 -2.683 2.179 1.00 0.00 H new ATOM 0 HA GLU A 35 2.145 -1.727 4.215 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.695 -0.186 3.559 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.301 0.546 4.328 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.598 -1.225 6.194 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.158 -1.566 5.472 1.00 0.00 H new ATOM 514 N CYS A 36 1.283 0.186 2.552 1.00 0.00 N ATOM 515 CA CYS A 36 0.851 1.145 1.451 1.00 0.00 C ATOM 516 C CYS A 36 1.875 2.354 1.394 1.00 0.00 C ATOM 517 O CYS A 36 1.563 3.544 1.479 1.00 0.00 O ATOM 518 CB CYS A 36 -0.589 1.677 1.593 1.00 0.00 C ATOM 519 SG CYS A 36 -1.872 0.463 1.292 1.00 0.00 S ATOM 0 H CYS A 36 0.815 0.310 3.450 1.00 0.00 H new ATOM 0 HA CYS A 36 0.856 0.575 0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.716 2.077 2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.724 2.507 0.900 1.00 0.00 H new ATOM 524 N LYS A 37 3.125 1.945 1.202 1.00 0.00 N ATOM 525 CA LYS A 37 4.382 2.670 1.405 1.00 0.00 C ATOM 526 C LYS A 37 4.622 3.780 2.471 1.00 0.00 C ATOM 527 O LYS A 37 3.943 4.794 2.359 1.00 0.00 O ATOM 528 CB LYS A 37 5.099 2.972 0.072 1.00 0.00 C ATOM 529 CG LYS A 37 4.913 4.374 -0.566 1.00 0.00 C ATOM 530 CD LYS A 37 5.833 4.635 -1.780 1.00 0.00 C ATOM 531 CE LYS A 37 7.339 4.792 -1.481 1.00 0.00 C ATOM 532 NZ LYS A 37 7.654 6.044 -0.767 1.00 0.00 N ATOM 0 H LYS A 37 3.305 0.999 0.865 1.00 0.00 H new ATOM 0 HA LYS A 37 4.837 1.884 2.009 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.167 2.817 0.227 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.772 2.230 -0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.875 4.486 -0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.102 5.135 0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.709 3.813 -2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.488 5.540 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.676 3.944 -0.884 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.895 4.764 -2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.650 6.295 -0.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.043 6.808 -1.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.491 5.913 0.252 1.00 0.00 H new ATOM 545 N PRO A 38 5.640 3.728 3.388 1.00 0.00 N ATOM 546 CA PRO A 38 6.008 4.863 4.276 1.00 0.00 C ATOM 547 C PRO A 38 6.621 6.085 3.529 1.00 0.00 C ATOM 548 O PRO A 38 7.229 5.944 2.462 1.00 0.00 O ATOM 549 CB PRO A 38 6.998 4.208 5.260 1.00 0.00 C ATOM 550 CG PRO A 38 7.658 3.079 4.470 1.00 0.00 C ATOM 551 CD PRO A 38 6.539 2.571 3.563 1.00 0.00 C ATOM 0 HA PRO A 38 5.138 5.308 4.760 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.738 4.927 5.612 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.483 3.824 6.140 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.510 3.439 3.892 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.028 2.293 5.128 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.931 2.227 2.606 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.016 1.728 4.015 1.00 0.00 H new ATOM 559 N ARG A 39 6.440 7.279 4.124 1.00 0.00 N ATOM 560 CA ARG A 39 6.911 8.582 3.568 1.00 0.00 C ATOM 561 C ARG A 39 5.997 9.099 2.435 1.00 0.00 C ATOM 562 O ARG A 39 5.520 8.348 1.575 1.00 0.00 O ATOM 563 CB ARG A 39 8.409 8.685 3.163 1.00 0.00 C ATOM 564 CG ARG A 39 9.442 8.263 4.239 1.00 0.00 C ATOM 565 CD ARG A 39 10.777 7.735 3.676 1.00 0.00 C ATOM 566 NE ARG A 39 10.666 6.334 3.186 1.00 0.00 N ATOM 567 CZ ARG A 39 10.673 5.951 1.894 1.00 0.00 C ATOM 568 NH1 ARG A 39 10.801 6.789 0.869 1.00 0.00 N ATOM 569 NH2 ARG A 39 10.542 4.665 1.628 1.00 0.00 N ATOM 0 H ARG A 39 5.957 7.378 5.017 1.00 0.00 H new ATOM 0 HA ARG A 39 6.833 9.239 4.434 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.567 8.070 2.277 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.616 9.716 2.876 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.647 9.119 4.882 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.997 7.491 4.868 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.105 8.379 2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 39 11.542 7.788 4.451 1.00 0.00 H new ATOM 0 HE ARG A 39 10.577 5.600 3.889 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.902 7.790 1.038 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.798 6.431 -0.086 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.440 3.994 2.390 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.543 4.342 0.661 1.00 0.00 H new ATOM 582 N LEU A 40 5.797 10.426 2.474 1.00 0.00 N ATOM 583 CA LEU A 40 5.160 11.165 1.370 1.00 0.00 C ATOM 584 C LEU A 40 6.298 11.836 0.565 1.00 0.00 C ATOM 585 O LEU A 40 6.881 12.866 0.919 1.00 0.00 O ATOM 586 CB LEU A 40 4.047 12.139 1.814 1.00 0.00 C ATOM 587 CG LEU A 40 3.215 12.668 0.604 1.00 0.00 C ATOM 588 CD1 LEU A 40 1.705 12.712 0.913 1.00 0.00 C ATOM 589 CD2 LEU A 40 3.692 14.045 0.110 1.00 0.00 C ATOM 0 H LEU A 40 6.069 11.013 3.263 1.00 0.00 H new ATOM 0 HA LEU A 40 4.609 10.472 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.384 11.635 2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.492 12.981 2.343 1.00 0.00 H new ATOM 0 HG LEU A 40 3.382 11.951 -0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.166 13.086 0.043 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.353 11.709 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.526 13.372 1.762 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.077 14.362 -0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.604 14.772 0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.733 13.978 -0.206 1.00 0.00 H new ATOM 601 N ILE A 41 6.534 11.164 -0.549 1.00 0.00 N ATOM 602 CA ILE A 41 7.394 11.643 -1.669 1.00 0.00 C ATOM 603 C ILE A 41 6.485 11.801 -2.912 1.00 0.00 C ATOM 604 O ILE A 41 5.935 12.860 -3.231 1.00 0.00 O ATOM 605 CB ILE A 41 8.815 10.959 -1.761 1.00 0.00 C ATOM 606 CG1 ILE A 41 8.824 9.400 -1.697 1.00 0.00 C ATOM 607 CG2 ILE A 41 9.766 11.555 -0.689 1.00 0.00 C ATOM 608 CD1 ILE A 41 10.162 8.729 -2.054 1.00 0.00 C ATOM 0 H ILE A 41 6.132 10.243 -0.725 1.00 0.00 H new ATOM 0 HA ILE A 41 7.799 12.641 -1.501 1.00 0.00 H new ATOM 0 HB ILE A 41 9.172 11.190 -2.765 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.541 9.094 -0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.056 9.022 -2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 41 10.742 11.076 -0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 41 9.874 12.627 -0.854 1.00 0.00 H new ATOM 0 HG23 ILE A 41 9.350 11.381 0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 41 10.058 7.647 -1.978 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.442 8.996 -3.073 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.935 9.069 -1.364 1.00 0.00 H new ATOM 620 N MET A 42 6.342 10.660 -3.530 1.00 0.00 N ATOM 621 CA MET A 42 5.316 10.382 -4.571 1.00 0.00 C ATOM 622 C MET A 42 4.453 9.209 -4.037 1.00 0.00 C ATOM 623 O MET A 42 4.568 8.085 -4.526 1.00 0.00 O ATOM 624 CB MET A 42 5.935 10.111 -5.972 1.00 0.00 C ATOM 625 CG MET A 42 6.765 11.252 -6.580 1.00 0.00 C ATOM 626 SD MET A 42 7.367 10.736 -8.200 1.00 0.00 S ATOM 627 CE MET A 42 8.623 11.992 -8.514 1.00 0.00 C ATOM 0 H MET A 42 6.940 9.857 -3.337 1.00 0.00 H new ATOM 0 HA MET A 42 4.690 11.258 -4.740 1.00 0.00 H new ATOM 0 HB2 MET A 42 6.568 9.227 -5.901 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.127 9.870 -6.663 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.158 12.152 -6.673 1.00 0.00 H new ATOM 0 HG3 MET A 42 7.603 11.498 -5.927 1.00 0.00 H new ATOM 0 HE1 MET A 42 9.088 11.808 -9.483 1.00 0.00 H new ATOM 0 HE2 MET A 42 8.159 12.978 -8.516 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.383 11.950 -7.734 1.00 0.00 H new ATOM 637 N GLU A 43 3.519 9.495 -3.096 1.00 0.00 N ATOM 638 CA GLU A 43 2.778 8.512 -2.308 1.00 0.00 C ATOM 639 C GLU A 43 1.987 7.480 -3.132 1.00 0.00 C ATOM 640 O GLU A 43 1.040 7.721 -3.887 1.00 0.00 O ATOM 641 CB GLU A 43 1.881 9.196 -1.279 1.00 0.00 C ATOM 642 CG GLU A 43 1.951 8.593 0.125 1.00 0.00 C ATOM 643 CD GLU A 43 1.309 7.214 0.308 1.00 0.00 C ATOM 644 OE1 GLU A 43 0.095 7.017 0.268 1.00 0.00 O ATOM 645 OE2 GLU A 43 2.244 6.235 0.514 1.00 0.00 O ATOM 0 H GLU A 43 3.261 10.455 -2.866 1.00 0.00 H new ATOM 0 HA GLU A 43 3.543 7.932 -1.792 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.153 10.250 -1.222 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.850 9.152 -1.629 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.000 8.523 0.414 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.475 9.286 0.818 1.00 0.00 H new ATOM 653 N GLY A 44 2.561 6.334 -2.909 1.00 0.00 N ATOM 654 CA GLY A 44 2.287 5.104 -3.677 1.00 0.00 C ATOM 655 C GLY A 44 3.487 4.544 -4.465 1.00 0.00 C ATOM 656 O GLY A 44 3.874 3.395 -4.239 1.00 0.00 O ATOM 0 H GLY A 44 3.255 6.201 -2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.934 4.336 -2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.475 5.304 -4.376 1.00 0.00 H new ATOM 660 N LEU A 45 4.051 5.327 -5.407 1.00 0.00 N ATOM 661 CA LEU A 45 5.192 4.878 -6.253 1.00 0.00 C ATOM 662 C LEU A 45 6.549 5.080 -5.511 1.00 0.00 C ATOM 663 O LEU A 45 7.130 4.090 -5.056 1.00 0.00 O ATOM 664 CB LEU A 45 5.140 5.537 -7.667 1.00 0.00 C ATOM 665 CG LEU A 45 3.885 5.275 -8.549 1.00 0.00 C ATOM 666 CD1 LEU A 45 3.968 6.083 -9.859 1.00 0.00 C ATOM 667 CD2 LEU A 45 3.655 3.783 -8.862 1.00 0.00 C ATOM 0 H LEU A 45 3.739 6.277 -5.607 1.00 0.00 H new ATOM 0 HA LEU A 45 5.103 3.806 -6.426 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.238 6.615 -7.537 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.015 5.202 -8.224 1.00 0.00 H new ATOM 0 HG LEU A 45 3.028 5.607 -7.963 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.082 5.888 -10.464 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.022 7.147 -9.628 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.858 5.787 -10.414 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.764 3.674 -9.480 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.518 3.386 -9.396 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.520 3.232 -7.931 1.00 0.00 H new ATOM 679 N GLY A 46 7.036 6.330 -5.384 1.00 0.00 N ATOM 680 CA GLY A 46 8.324 6.638 -4.728 1.00 0.00 C ATOM 681 C GLY A 46 9.070 7.732 -5.505 1.00 0.00 C ATOM 682 O GLY A 46 8.970 8.915 -5.169 1.00 0.00 O ATOM 0 H GLY A 46 6.548 7.155 -5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.149 6.966 -3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.937 5.738 -4.675 1.00 0.00 H new ATOM 686 N LEU A 47 9.809 7.310 -6.543 1.00 0.00 N ATOM 687 CA LEU A 47 10.518 8.221 -7.481 1.00 0.00 C ATOM 688 C LEU A 47 10.043 7.946 -8.938 1.00 0.00 C ATOM 689 O LEU A 47 9.456 8.842 -9.553 1.00 0.00 O ATOM 690 CB LEU A 47 12.066 8.140 -7.313 1.00 0.00 C ATOM 691 CG LEU A 47 12.653 8.555 -5.932 1.00 0.00 C ATOM 692 CD1 LEU A 47 14.154 8.212 -5.853 1.00 0.00 C ATOM 693 CD2 LEU A 47 12.438 10.047 -5.600 1.00 0.00 C ATOM 0 H LEU A 47 9.938 6.323 -6.764 1.00 0.00 H new ATOM 0 HA LEU A 47 10.259 9.252 -7.239 1.00 0.00 H new ATOM 0 HB2 LEU A 47 12.375 7.115 -7.518 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.522 8.769 -8.077 1.00 0.00 H new ATOM 0 HG LEU A 47 12.103 7.981 -5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 47 14.545 8.510 -4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 47 14.289 7.139 -5.985 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.691 8.745 -6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 47 12.871 10.269 -4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 47 12.921 10.662 -6.359 1.00 0.00 H new ATOM 0 HD23 LEU A 47 11.370 10.265 -5.581 1.00 0.00 H new ATOM 705 N ALA A 48 10.267 6.728 -9.484 1.00 0.00 N ATOM 706 CA ALA A 48 9.759 6.332 -10.821 1.00 0.00 C ATOM 707 C ALA A 48 8.296 5.840 -10.745 1.00 0.00 C ATOM 708 O ALA A 48 7.372 6.404 -11.331 1.00 0.00 O ATOM 709 CB ALA A 48 10.694 5.270 -11.429 1.00 0.00 C ATOM 710 OXT ALA A 48 8.139 4.723 -9.957 1.00 0.00 O ATOM 0 H ALA A 48 10.801 5.996 -9.015 1.00 0.00 H new ATOM 0 HA ALA A 48 9.756 7.204 -11.475 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.323 4.978 -12.411 1.00 0.00 H new ATOM 0 HB2 ALA A 48 11.698 5.683 -11.529 1.00 0.00 H new ATOM 0 HB3 ALA A 48 10.724 4.396 -10.778 1.00 0.00 H new TER 717 ALA A 48