USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 143:sc= 0.0231 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0195 USER MOD Single : A 6 ASN : amide:sc= -0.385 K(o=-0.39,f=-4.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 1.13 K(o=1.1,f=-0.028) USER MOD Single : A 31 ASN : amide:sc= -0.525 K(o=-0.52,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.404 -13.414 1.784 1.00 0.00 N ATOM 2 CA SER A 1 -8.385 -11.946 1.937 1.00 0.00 C ATOM 3 C SER A 1 -7.920 -11.285 0.643 1.00 0.00 C ATOM 4 O SER A 1 -6.769 -11.441 0.235 1.00 0.00 O ATOM 5 CB SER A 1 -7.454 -11.558 3.086 1.00 0.00 C ATOM 6 OG SER A 1 -7.803 -12.246 4.278 1.00 0.00 O ATOM 0 H1 SER A 1 -8.100 -13.860 2.673 1.00 0.00 H new ATOM 0 H2 SER A 1 -9.368 -13.726 1.552 1.00 0.00 H new ATOM 0 H3 SER A 1 -7.757 -13.692 1.019 1.00 0.00 H new ATOM 0 HA SER A 1 -9.394 -11.601 2.161 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.423 -11.789 2.817 1.00 0.00 H new ATOM 0 HB3 SER A 1 -7.507 -10.482 3.254 1.00 0.00 H new ATOM 0 HG SER A 1 -7.193 -11.983 4.998 1.00 0.00 H new ATOM 14 N GLU A 2 -8.822 -10.560 -0.006 1.00 0.00 N ATOM 15 CA GLU A 2 -8.490 -9.864 -1.241 1.00 0.00 C ATOM 16 C GLU A 2 -8.051 -8.433 -0.944 1.00 0.00 C ATOM 17 O GLU A 2 -8.654 -7.761 -0.104 1.00 0.00 O ATOM 18 CB GLU A 2 -9.690 -9.860 -2.199 1.00 0.00 C ATOM 19 CG GLU A 2 -10.918 -9.158 -1.642 1.00 0.00 C ATOM 20 CD GLU A 2 -12.083 -9.160 -2.607 1.00 0.00 C ATOM 21 OE1 GLU A 2 -12.866 -10.131 -2.594 1.00 0.00 O ATOM 22 OE2 GLU A 2 -12.224 -8.188 -3.378 1.00 0.00 O ATOM 0 H GLU A 2 -9.787 -10.439 0.302 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.665 -10.392 -1.720 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.398 -9.376 -3.131 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.951 -10.890 -2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -11.220 -9.645 -0.715 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -10.661 -8.129 -1.393 1.00 0.00 H new ATOM 29 N CYS A 3 -6.982 -8.005 -1.620 1.00 0.00 N ATOM 30 CA CYS A 3 -6.440 -6.642 -1.530 1.00 0.00 C ATOM 31 C CYS A 3 -6.173 -6.208 -0.087 1.00 0.00 C ATOM 32 O CYS A 3 -6.309 -6.983 0.864 1.00 0.00 O ATOM 33 CB CYS A 3 -7.383 -5.634 -2.212 1.00 0.00 C ATOM 34 SG CYS A 3 -8.830 -5.134 -1.214 1.00 0.00 S ATOM 0 H CYS A 3 -6.458 -8.605 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.482 -6.655 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.812 -4.742 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.738 -6.066 -3.148 1.00 0.00 H new ATOM 39 N VAL A 4 -5.738 -4.969 0.060 1.00 0.00 N ATOM 40 CA VAL A 4 -5.634 -4.342 1.359 1.00 0.00 C ATOM 41 C VAL A 4 -6.722 -3.292 1.475 1.00 0.00 C ATOM 42 O VAL A 4 -7.073 -2.650 0.484 1.00 0.00 O ATOM 43 CB VAL A 4 -4.260 -3.672 1.563 1.00 0.00 C ATOM 44 CG1 VAL A 4 -4.093 -3.200 2.996 1.00 0.00 C ATOM 45 CG2 VAL A 4 -3.139 -4.617 1.194 1.00 0.00 C ATOM 0 H VAL A 4 -5.449 -4.374 -0.716 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.747 -5.111 2.124 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.214 -2.804 0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.116 -2.731 3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.873 -2.477 3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.170 -4.052 3.671 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.180 -4.121 1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.191 -5.507 1.822 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.236 -4.905 0.147 1.00 0.00 H new ATOM 55 N GLU A 5 -7.282 -3.147 2.661 1.00 0.00 N ATOM 56 CA GLU A 5 -8.284 -2.127 2.891 1.00 0.00 C ATOM 57 C GLU A 5 -7.617 -0.773 3.073 1.00 0.00 C ATOM 58 O GLU A 5 -6.431 -0.692 3.406 1.00 0.00 O ATOM 59 CB GLU A 5 -9.142 -2.463 4.113 1.00 0.00 C ATOM 60 CG GLU A 5 -8.376 -2.490 5.422 1.00 0.00 C ATOM 61 CD GLU A 5 -9.284 -2.698 6.612 1.00 0.00 C ATOM 62 OE1 GLU A 5 -9.715 -3.848 6.844 1.00 0.00 O ATOM 63 OE2 GLU A 5 -9.578 -1.712 7.319 1.00 0.00 O ATOM 0 H GLU A 5 -7.061 -3.720 3.475 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.938 -2.089 2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.946 -1.731 4.191 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.610 -3.435 3.958 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.634 -3.288 5.390 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.832 -1.553 5.542 1.00 0.00 H new ATOM 70 N ASN A 6 -8.387 0.280 2.857 1.00 0.00 N ATOM 71 CA ASN A 6 -7.886 1.642 2.965 1.00 0.00 C ATOM 72 C ASN A 6 -7.322 1.910 4.354 1.00 0.00 C ATOM 73 O ASN A 6 -7.983 1.675 5.365 1.00 0.00 O ATOM 74 CB ASN A 6 -8.992 2.659 2.636 1.00 0.00 C ATOM 75 CG ASN A 6 -10.253 2.484 3.478 1.00 0.00 C ATOM 76 OD1 ASN A 6 -10.602 1.375 3.886 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.955 3.576 3.729 1.00 0.00 N ATOM 0 H ASN A 6 -9.373 0.217 2.603 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.080 1.757 2.240 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.603 3.667 2.784 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.254 2.570 1.582 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.814 3.516 4.276 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.637 4.479 3.376 1.00 0.00 H new ATOM 84 N GLY A 7 -6.087 2.388 4.389 1.00 0.00 N ATOM 85 CA GLY A 7 -5.424 2.651 5.647 1.00 0.00 C ATOM 86 C GLY A 7 -4.456 1.549 6.025 1.00 0.00 C ATOM 87 O GLY A 7 -3.709 1.675 6.998 1.00 0.00 O ATOM 0 H GLY A 7 -5.530 2.599 3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.887 3.597 5.582 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.171 2.762 6.433 1.00 0.00 H new ATOM 91 N GLY A 8 -4.470 0.466 5.259 1.00 0.00 N ATOM 92 CA GLY A 8 -3.544 -0.622 5.494 1.00 0.00 C ATOM 93 C GLY A 8 -2.162 -0.308 4.968 1.00 0.00 C ATOM 94 O GLY A 8 -2.022 0.273 3.890 1.00 0.00 O ATOM 0 H GLY A 8 -5.109 0.322 4.477 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.488 -0.827 6.563 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.918 -1.527 5.015 1.00 0.00 H new ATOM 98 N PHE A 9 -1.142 -0.682 5.725 1.00 0.00 N ATOM 99 CA PHE A 9 0.230 -0.427 5.327 1.00 0.00 C ATOM 100 C PHE A 9 0.690 -1.477 4.329 1.00 0.00 C ATOM 101 O PHE A 9 0.566 -2.678 4.570 1.00 0.00 O ATOM 102 CB PHE A 9 1.148 -0.428 6.554 1.00 0.00 C ATOM 103 CG PHE A 9 2.563 0.005 6.264 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.506 -0.904 5.808 1.00 0.00 C ATOM 105 CD2 PHE A 9 2.950 1.323 6.451 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.804 -0.507 5.544 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.246 1.725 6.189 1.00 0.00 C ATOM 108 CZ PHE A 9 5.173 0.808 5.735 1.00 0.00 C ATOM 0 H PHE A 9 -1.241 -1.163 6.619 1.00 0.00 H new ATOM 0 HA PHE A 9 0.279 0.554 4.854 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.725 0.232 7.311 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.166 -1.431 6.980 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.223 -1.935 5.657 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.229 2.045 6.806 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.528 -1.226 5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.533 2.755 6.339 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.186 1.120 5.530 1.00 0.00 H new ATOM 118 N CYS A 10 1.208 -1.023 3.206 1.00 0.00 N ATOM 119 CA CYS A 10 1.759 -1.922 2.207 1.00 0.00 C ATOM 120 C CYS A 10 3.243 -1.646 2.028 1.00 0.00 C ATOM 121 O CYS A 10 3.666 -0.491 2.015 1.00 0.00 O ATOM 122 CB CYS A 10 1.021 -1.762 0.877 1.00 0.00 C ATOM 123 SG CYS A 10 0.767 -0.034 0.368 1.00 0.00 S ATOM 0 H CYS A 10 1.260 -0.035 2.960 1.00 0.00 H new ATOM 0 HA CYS A 10 1.629 -2.949 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.582 -2.280 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.051 -2.253 0.951 1.00 0.00 H new ATOM 128 N PRO A 11 4.060 -2.704 1.927 1.00 0.00 N ATOM 129 CA PRO A 11 5.496 -2.571 1.687 1.00 0.00 C ATOM 130 C PRO A 11 5.781 -1.953 0.325 1.00 0.00 C ATOM 131 O PRO A 11 4.876 -1.817 -0.498 1.00 0.00 O ATOM 132 CB PRO A 11 6.011 -4.013 1.746 1.00 0.00 C ATOM 133 CG PRO A 11 4.815 -4.848 1.441 1.00 0.00 C ATOM 134 CD PRO A 11 3.652 -4.114 2.048 1.00 0.00 C ATOM 0 HA PRO A 11 5.977 -1.915 2.412 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.807 -4.180 1.021 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.420 -4.249 2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.685 -4.970 0.366 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.914 -5.847 1.866 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.723 -4.314 1.513 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.490 -4.401 3.087 1.00 0.00 H new ATOM 142 N ASP A 12 7.039 -1.589 0.111 1.00 0.00 N ATOM 143 CA ASP A 12 7.482 -0.914 -1.107 1.00 0.00 C ATOM 144 C ASP A 12 6.936 -1.587 -2.363 1.00 0.00 C ATOM 145 O ASP A 12 7.372 -2.680 -2.727 1.00 0.00 O ATOM 146 CB ASP A 12 9.008 -0.889 -1.158 1.00 0.00 C ATOM 147 CG ASP A 12 9.610 0.059 -0.143 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.788 -0.344 1.027 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.912 1.214 -0.509 1.00 0.00 O ATOM 0 H ASP A 12 7.789 -1.754 0.783 1.00 0.00 H new ATOM 0 HA ASP A 12 7.093 0.104 -1.081 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.390 -1.894 -0.981 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.329 -0.597 -2.158 1.00 0.00 H new ATOM 154 N PRO A 13 5.975 -0.933 -3.049 1.00 0.00 N ATOM 155 CA PRO A 13 5.334 -1.484 -4.253 1.00 0.00 C ATOM 156 C PRO A 13 6.321 -1.745 -5.381 1.00 0.00 C ATOM 157 O PRO A 13 6.042 -2.512 -6.302 1.00 0.00 O ATOM 158 CB PRO A 13 4.339 -0.400 -4.668 1.00 0.00 C ATOM 159 CG PRO A 13 4.109 0.398 -3.435 1.00 0.00 C ATOM 160 CD PRO A 13 5.419 0.387 -2.698 1.00 0.00 C ATOM 0 HA PRO A 13 4.874 -2.451 -4.047 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.740 0.219 -5.470 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.410 -0.836 -5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.804 1.416 -3.678 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.314 -0.037 -2.829 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.071 1.200 -3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.280 0.495 -1.622 1.00 0.00 H new ATOM 168 N GLU A 14 7.467 -1.096 -5.317 1.00 0.00 N ATOM 169 CA GLU A 14 8.516 -1.326 -6.292 1.00 0.00 C ATOM 170 C GLU A 14 9.074 -2.740 -6.157 1.00 0.00 C ATOM 171 O GLU A 14 9.403 -3.380 -7.152 1.00 0.00 O ATOM 172 CB GLU A 14 9.647 -0.301 -6.136 1.00 0.00 C ATOM 173 CG GLU A 14 9.286 1.119 -6.555 1.00 0.00 C ATOM 174 CD GLU A 14 8.167 1.723 -5.732 1.00 0.00 C ATOM 175 OE1 GLU A 14 8.389 1.999 -4.535 1.00 0.00 O ATOM 176 OE2 GLU A 14 7.064 1.933 -6.281 1.00 0.00 O ATOM 0 H GLU A 14 7.696 -0.406 -4.601 1.00 0.00 H new ATOM 0 HA GLU A 14 8.079 -1.211 -7.284 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.964 -0.287 -5.093 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.502 -0.632 -6.725 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.170 1.751 -6.471 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.994 1.117 -7.605 1.00 0.00 H new ATOM 183 N LYS A 15 9.175 -3.229 -4.926 1.00 0.00 N ATOM 184 CA LYS A 15 9.726 -4.557 -4.687 1.00 0.00 C ATOM 185 C LYS A 15 8.619 -5.603 -4.513 1.00 0.00 C ATOM 186 O LYS A 15 8.677 -6.678 -5.107 1.00 0.00 O ATOM 187 CB LYS A 15 10.638 -4.540 -3.451 1.00 0.00 C ATOM 188 CG LYS A 15 11.335 -5.869 -3.162 1.00 0.00 C ATOM 189 CD LYS A 15 12.761 -5.902 -3.701 1.00 0.00 C ATOM 190 CE LYS A 15 12.810 -5.806 -5.219 1.00 0.00 C ATOM 191 NZ LYS A 15 14.206 -5.749 -5.727 1.00 0.00 N ATOM 0 H LYS A 15 8.885 -2.730 -4.085 1.00 0.00 H new ATOM 0 HA LYS A 15 10.314 -4.835 -5.562 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.396 -3.768 -3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.045 -4.258 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.351 -6.042 -2.086 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.762 -6.682 -3.607 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.329 -5.078 -3.269 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.246 -6.825 -3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.301 -6.666 -5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.269 -4.917 -5.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.195 -5.684 -6.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.685 -4.914 -5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.716 -6.609 -5.439 1.00 0.00 H new ATOM 205 N MET A 16 7.608 -5.279 -3.713 1.00 0.00 N ATOM 206 CA MET A 16 6.561 -6.242 -3.375 1.00 0.00 C ATOM 207 C MET A 16 5.340 -6.096 -4.272 1.00 0.00 C ATOM 208 O MET A 16 4.392 -6.878 -4.176 1.00 0.00 O ATOM 209 CB MET A 16 6.134 -6.094 -1.908 1.00 0.00 C ATOM 210 CG MET A 16 7.176 -6.574 -0.910 1.00 0.00 C ATOM 211 SD MET A 16 8.601 -5.475 -0.787 1.00 0.00 S ATOM 212 CE MET A 16 9.635 -6.403 0.341 1.00 0.00 C ATOM 0 H MET A 16 7.490 -4.360 -3.287 1.00 0.00 H new ATOM 0 HA MET A 16 6.985 -7.234 -3.533 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.911 -5.046 -1.709 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.211 -6.652 -1.751 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.713 -6.669 0.072 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.516 -7.568 -1.199 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.560 -5.855 0.521 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.108 -6.545 1.285 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.867 -7.375 -0.094 1.00 0.00 H new ATOM 222 N GLY A 17 5.363 -5.102 -5.142 1.00 0.00 N ATOM 223 CA GLY A 17 4.229 -4.854 -6.007 1.00 0.00 C ATOM 224 C GLY A 17 3.170 -4.005 -5.330 1.00 0.00 C ATOM 225 O GLY A 17 3.157 -3.871 -4.106 1.00 0.00 O ATOM 0 H GLY A 17 6.147 -4.461 -5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.568 -4.354 -6.914 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.791 -5.805 -6.311 1.00 0.00 H new ATOM 229 N ASP A 18 2.296 -3.417 -6.127 1.00 0.00 N ATOM 230 CA ASP A 18 1.202 -2.609 -5.604 1.00 0.00 C ATOM 231 C ASP A 18 0.012 -3.498 -5.277 1.00 0.00 C ATOM 232 O ASP A 18 -0.579 -4.109 -6.170 1.00 0.00 O ATOM 233 CB ASP A 18 0.801 -1.534 -6.624 1.00 0.00 C ATOM 234 CG ASP A 18 -0.441 -0.755 -6.226 1.00 0.00 C ATOM 235 OD1 ASP A 18 -0.340 0.158 -5.386 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.526 -1.040 -6.777 1.00 0.00 O ATOM 0 H ASP A 18 2.321 -3.483 -7.145 1.00 0.00 H new ATOM 0 HA ASP A 18 1.533 -2.114 -4.691 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.631 -0.839 -6.753 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.629 -2.008 -7.591 1.00 0.00 H new ATOM 241 N TRP A 19 -0.320 -3.603 -4.001 1.00 0.00 N ATOM 242 CA TRP A 19 -1.474 -4.375 -3.593 1.00 0.00 C ATOM 243 C TRP A 19 -2.317 -3.573 -2.611 1.00 0.00 C ATOM 244 O TRP A 19 -1.913 -3.288 -1.487 1.00 0.00 O ATOM 245 CB TRP A 19 -1.049 -5.740 -3.018 1.00 0.00 C ATOM 246 CG TRP A 19 -0.102 -5.691 -1.847 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.104 -5.050 -1.780 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.266 -6.358 -0.588 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.676 -5.243 -0.551 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.859 -6.047 0.199 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.261 -7.178 -0.040 1.00 0.00 C ATOM 252 CZ2 TRP A 19 1.017 -6.525 1.496 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.099 -7.654 1.246 1.00 0.00 C ATOM 254 CH2 TRP A 19 0.033 -7.323 2.003 1.00 0.00 C ATOM 0 H TRP A 19 0.192 -3.165 -3.236 1.00 0.00 H new ATOM 0 HA TRP A 19 -2.091 -4.582 -4.467 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.946 -6.280 -2.714 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.582 -6.320 -3.815 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.542 -4.474 -2.582 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.566 -4.851 -0.244 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.140 -7.433 -0.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.889 -6.273 2.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -1.857 -8.292 1.676 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.128 -7.707 3.008 1.00 0.00 H new ATOM 265 N CYS A 20 -3.483 -3.192 -3.087 1.00 0.00 N ATOM 266 CA CYS A 20 -4.427 -2.379 -2.346 1.00 0.00 C ATOM 267 C CYS A 20 -5.784 -2.514 -3.009 1.00 0.00 C ATOM 268 O CYS A 20 -5.862 -2.938 -4.163 1.00 0.00 O ATOM 269 CB CYS A 20 -3.963 -0.917 -2.389 1.00 0.00 C ATOM 270 SG CYS A 20 -5.119 0.314 -1.694 1.00 0.00 S ATOM 0 H CYS A 20 -3.809 -3.444 -4.020 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.489 -2.701 -1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.018 -0.841 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.762 -0.651 -3.427 1.00 0.00 H new ATOM 275 N CYS A 21 -6.853 -2.184 -2.316 1.00 0.00 N ATOM 276 CA CYS A 21 -8.082 -1.923 -3.020 1.00 0.00 C ATOM 277 C CYS A 21 -8.077 -0.455 -3.387 1.00 0.00 C ATOM 278 O CYS A 21 -8.335 0.414 -2.556 1.00 0.00 O ATOM 279 CB CYS A 21 -9.312 -2.281 -2.187 1.00 0.00 C ATOM 280 SG CYS A 21 -9.927 -3.977 -2.467 1.00 0.00 S ATOM 0 H CYS A 21 -6.895 -2.093 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.140 -2.548 -3.911 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.070 -2.162 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.110 -1.574 -2.413 1.00 0.00 H new ATOM 285 N GLY A 22 -7.800 -0.199 -4.647 1.00 0.00 N ATOM 286 CA GLY A 22 -7.568 1.149 -5.104 1.00 0.00 C ATOM 287 C GLY A 22 -6.140 1.317 -5.583 1.00 0.00 C ATOM 288 O GLY A 22 -5.761 0.773 -6.623 1.00 0.00 O ATOM 0 H GLY A 22 -7.730 -0.911 -5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.258 1.387 -5.913 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.770 1.852 -4.296 1.00 0.00 H new ATOM 292 N ARG A 23 -5.346 2.062 -4.833 1.00 0.00 N ATOM 293 CA ARG A 23 -3.939 2.254 -5.157 1.00 0.00 C ATOM 294 C ARG A 23 -3.131 2.362 -3.869 1.00 0.00 C ATOM 295 O ARG A 23 -3.583 2.979 -2.904 1.00 0.00 O ATOM 296 CB ARG A 23 -3.763 3.524 -5.995 1.00 0.00 C ATOM 297 CG ARG A 23 -2.774 3.394 -7.149 1.00 0.00 C ATOM 298 CD ARG A 23 -1.349 3.165 -6.667 1.00 0.00 C ATOM 299 NE ARG A 23 -0.388 3.193 -7.769 1.00 0.00 N ATOM 300 CZ ARG A 23 0.875 2.765 -7.676 1.00 0.00 C ATOM 301 NH1 ARG A 23 1.317 2.212 -6.554 1.00 0.00 N ATOM 302 NH2 ARG A 23 1.690 2.875 -8.717 1.00 0.00 N ATOM 0 H ARG A 23 -5.652 2.547 -3.990 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.583 1.401 -5.735 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.733 3.815 -6.397 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.434 4.332 -5.341 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.075 2.566 -7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.808 4.298 -7.757 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.086 3.930 -5.937 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.289 2.203 -6.157 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.702 3.563 -8.666 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.692 2.111 -5.754 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.282 1.888 -6.491 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.353 3.286 -9.588 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.654 2.549 -8.647 1.00 0.00 H new ATOM 316 N CYS A 24 -1.946 1.769 -3.844 1.00 0.00 N ATOM 317 CA CYS A 24 -1.069 1.900 -2.695 1.00 0.00 C ATOM 318 C CYS A 24 -0.035 2.987 -2.953 1.00 0.00 C ATOM 319 O CYS A 24 0.840 2.852 -3.809 1.00 0.00 O ATOM 320 CB CYS A 24 -0.391 0.572 -2.362 1.00 0.00 C ATOM 321 SG CYS A 24 -0.909 -0.129 -0.766 1.00 0.00 S ATOM 0 H CYS A 24 -1.574 1.197 -4.602 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.671 2.185 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.609 -0.146 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.689 0.717 -2.352 1.00 0.00 H new ATOM 326 N ILE A 25 -0.162 4.072 -2.210 1.00 0.00 N ATOM 327 CA ILE A 25 0.650 5.258 -2.409 1.00 0.00 C ATOM 328 C ILE A 25 1.362 5.627 -1.112 1.00 0.00 C ATOM 329 O ILE A 25 0.712 5.845 -0.091 1.00 0.00 O ATOM 330 CB ILE A 25 -0.226 6.442 -2.869 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.960 6.092 -4.165 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.611 7.696 -3.052 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.918 7.164 -4.626 1.00 0.00 C ATOM 0 H ILE A 25 -0.835 4.155 -1.448 1.00 0.00 H new ATOM 0 HA ILE A 25 1.389 5.043 -3.181 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.966 6.639 -2.094 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.226 5.910 -4.950 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.510 5.162 -4.021 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.029 8.516 -3.376 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.085 7.958 -2.106 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.378 7.515 -3.805 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.402 6.847 -5.550 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.674 7.330 -3.859 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.370 8.090 -4.803 1.00 0.00 H new ATOM 345 N ARG A 26 2.692 5.674 -1.161 1.00 0.00 N ATOM 346 CA ARG A 26 3.515 6.011 0.001 1.00 0.00 C ATOM 347 C ARG A 26 3.278 5.019 1.136 1.00 0.00 C ATOM 348 O ARG A 26 3.118 5.403 2.297 1.00 0.00 O ATOM 349 CB ARG A 26 3.231 7.445 0.452 1.00 0.00 C ATOM 350 CG ARG A 26 3.551 8.475 -0.615 1.00 0.00 C ATOM 351 CD ARG A 26 3.170 9.880 -0.181 1.00 0.00 C ATOM 352 NE ARG A 26 4.002 10.358 0.920 1.00 0.00 N ATOM 353 CZ ARG A 26 4.399 11.621 1.058 1.00 0.00 C ATOM 354 NH1 ARG A 26 4.002 12.545 0.191 1.00 0.00 N ATOM 355 NH2 ARG A 26 5.184 11.959 2.073 1.00 0.00 N ATOM 0 H ARG A 26 3.230 5.480 -2.006 1.00 0.00 H new ATOM 0 HA ARG A 26 4.565 5.945 -0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.181 7.532 0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.816 7.662 1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.616 8.442 -0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.021 8.223 -1.533 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.265 10.559 -1.028 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.123 9.894 0.123 1.00 0.00 H new ATOM 0 HE ARG A 26 4.297 9.683 1.626 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.391 12.288 -0.584 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.308 13.512 0.300 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.482 11.252 2.745 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.490 12.926 2.181 1.00 0.00 H new ATOM 369 N ASN A 27 3.248 3.737 0.767 1.00 0.00 N ATOM 370 CA ASN A 27 3.042 2.633 1.711 1.00 0.00 C ATOM 371 C ASN A 27 1.667 2.703 2.368 1.00 0.00 C ATOM 372 O ASN A 27 1.428 2.089 3.411 1.00 0.00 O ATOM 373 CB ASN A 27 4.130 2.607 2.790 1.00 0.00 C ATOM 374 CG ASN A 27 5.520 2.393 2.220 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.252 3.349 1.966 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.883 1.139 1.992 1.00 0.00 N ATOM 0 H ASN A 27 3.366 3.432 -0.199 1.00 0.00 H new ATOM 0 HA ASN A 27 3.102 1.712 1.132 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.110 3.546 3.342 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.909 1.813 3.503 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.799 0.938 1.592 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.246 0.375 2.217 1.00 0.00 H new ATOM 383 N GLU A 28 0.765 3.445 1.750 1.00 0.00 N ATOM 384 CA GLU A 28 -0.587 3.585 2.253 1.00 0.00 C ATOM 385 C GLU A 28 -1.561 3.075 1.207 1.00 0.00 C ATOM 386 O GLU A 28 -1.368 3.298 0.015 1.00 0.00 O ATOM 387 CB GLU A 28 -0.881 5.056 2.566 1.00 0.00 C ATOM 388 CG GLU A 28 -2.200 5.295 3.283 1.00 0.00 C ATOM 389 CD GLU A 28 -2.192 4.762 4.697 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.411 3.551 4.877 1.00 0.00 O ATOM 391 OE2 GLU A 28 -1.956 5.554 5.634 1.00 0.00 O ATOM 0 H GLU A 28 0.949 3.964 0.891 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.696 3.005 3.169 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.072 5.453 3.179 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.881 5.620 1.633 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.412 6.364 3.302 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.006 4.820 2.723 1.00 0.00 H new ATOM 398 N CYS A 29 -2.614 2.421 1.642 1.00 0.00 N ATOM 399 CA CYS A 29 -3.597 1.891 0.717 1.00 0.00 C ATOM 400 C CYS A 29 -4.802 2.810 0.686 1.00 0.00 C ATOM 401 O CYS A 29 -5.448 3.045 1.709 1.00 0.00 O ATOM 402 CB CYS A 29 -3.993 0.475 1.141 1.00 0.00 C ATOM 403 SG CYS A 29 -5.399 -0.248 0.233 1.00 0.00 S ATOM 0 H CYS A 29 -2.814 2.242 2.626 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.175 1.839 -0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.129 -0.178 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.236 0.487 2.204 1.00 0.00 H new ATOM 408 N ARG A 30 -5.084 3.355 -0.488 1.00 0.00 N ATOM 409 CA ARG A 30 -6.152 4.326 -0.635 1.00 0.00 C ATOM 410 C ARG A 30 -7.267 3.757 -1.495 1.00 0.00 C ATOM 411 O ARG A 30 -7.027 3.266 -2.602 1.00 0.00 O ATOM 412 CB ARG A 30 -5.622 5.629 -1.242 1.00 0.00 C ATOM 413 CG ARG A 30 -4.451 6.233 -0.478 1.00 0.00 C ATOM 414 CD ARG A 30 -4.087 7.609 -1.013 1.00 0.00 C ATOM 415 NE ARG A 30 -2.887 8.151 -0.374 1.00 0.00 N ATOM 416 CZ ARG A 30 -2.379 9.353 -0.648 1.00 0.00 C ATOM 417 NH1 ARG A 30 -2.968 10.142 -1.539 1.00 0.00 N ATOM 418 NH2 ARG A 30 -1.281 9.768 -0.029 1.00 0.00 N ATOM 0 H ARG A 30 -4.586 3.140 -1.352 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.552 4.548 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.314 5.441 -2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.433 6.357 -1.280 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.705 6.308 0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.587 5.572 -0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.927 7.548 -2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.922 8.292 -0.853 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.412 7.576 0.321 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.813 9.829 -2.017 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.575 11.061 -1.745 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.825 9.167 0.657 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.894 10.688 -0.240 1.00 0.00 H new ATOM 432 N ASN A 31 -8.482 3.836 -0.980 1.00 0.00 N ATOM 433 CA ASN A 31 -9.636 3.238 -1.635 1.00 0.00 C ATOM 434 C ASN A 31 -10.624 4.312 -2.066 1.00 0.00 C ATOM 435 O ASN A 31 -11.315 4.901 -1.235 1.00 0.00 O ATOM 436 CB ASN A 31 -10.333 2.251 -0.692 1.00 0.00 C ATOM 437 CG ASN A 31 -11.509 1.541 -1.339 1.00 0.00 C ATOM 438 OD1 ASN A 31 -12.523 1.294 -0.690 1.00 0.00 O ATOM 439 ND2 ASN A 31 -11.373 1.171 -2.606 1.00 0.00 N ATOM 0 H ASN A 31 -8.697 4.312 -0.104 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.285 2.704 -2.518 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.610 1.509 -0.353 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.680 2.786 0.192 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -12.125 0.664 -3.073 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.517 1.394 -3.113 1.00 0.00 H new ATOM 446 N GLY A 32 -10.678 4.569 -3.361 1.00 0.00 N ATOM 447 CA GLY A 32 -11.622 5.532 -3.886 1.00 0.00 C ATOM 448 C GLY A 32 -12.798 4.850 -4.543 1.00 0.00 C ATOM 449 O GLY A 32 -13.829 4.644 -3.871 1.00 0.00 O ATOM 450 OXT GLY A 32 -12.679 4.470 -5.724 1.00 0.00 O ATOM 0 H GLY A 32 -10.083 4.127 -4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -11.976 6.174 -3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -11.122 6.176 -4.610 1.00 0.00 H new TER 454 GLY A 32