USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 GLU N :NH3+ 163:sc= 0 (180deg=-0.262) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -163:sc= 0 (180deg=-0.351) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00524 USER MOD Single : A 26 LYS NZ :NH3+ -112:sc=-0.00801 (180deg=-0.124) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.731 6.782 3.884 1.00 0.00 N ATOM 2 CA GLU A 1 11.714 5.790 2.757 1.00 0.00 C ATOM 3 C GLU A 1 10.554 4.792 2.928 1.00 0.00 C ATOM 4 O GLU A 1 10.752 3.591 2.977 1.00 0.00 O ATOM 5 CB GLU A 1 13.076 5.074 2.805 1.00 0.00 C ATOM 6 CG GLU A 1 13.247 4.334 4.140 1.00 0.00 C ATOM 7 CD GLU A 1 13.915 2.980 3.894 1.00 0.00 C ATOM 8 OE1 GLU A 1 15.133 2.945 3.828 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.197 2.000 3.774 1.00 0.00 O ATOM 0 H1 GLU A 1 12.657 7.253 3.918 1.00 0.00 H new ATOM 0 H2 GLU A 1 10.987 7.492 3.733 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.561 6.288 4.783 1.00 0.00 H new ATOM 0 HA GLU A 1 11.560 6.278 1.794 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.152 4.368 1.978 1.00 0.00 H new ATOM 0 HB3 GLU A 1 13.880 5.799 2.679 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.852 4.930 4.823 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.276 4.191 4.615 1.00 0.00 H new ATOM 18 N CYS A 2 9.342 5.284 3.014 1.00 0.00 N ATOM 19 CA CYS A 2 8.164 4.373 3.179 1.00 0.00 C ATOM 20 C CYS A 2 7.699 3.841 1.817 1.00 0.00 C ATOM 21 O CYS A 2 8.173 4.264 0.778 1.00 0.00 O ATOM 22 CB CYS A 2 7.072 5.235 3.822 1.00 0.00 C ATOM 23 SG CYS A 2 6.591 6.563 2.688 1.00 0.00 S ATOM 0 H CYS A 2 9.117 6.278 2.977 1.00 0.00 H new ATOM 0 HA CYS A 2 8.406 3.503 3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.206 4.620 4.064 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.434 5.658 4.759 1.00 0.00 H new ATOM 28 N ARG A 3 6.769 2.914 1.816 1.00 0.00 N ATOM 29 CA ARG A 3 6.268 2.353 0.526 1.00 0.00 C ATOM 30 C ARG A 3 5.003 3.090 0.081 1.00 0.00 C ATOM 31 O ARG A 3 4.020 3.142 0.795 1.00 0.00 O ATOM 32 CB ARG A 3 5.962 0.880 0.814 1.00 0.00 C ATOM 33 CG ARG A 3 6.253 0.043 -0.434 1.00 0.00 C ATOM 34 CD ARG A 3 7.761 -0.226 -0.535 1.00 0.00 C ATOM 35 NE ARG A 3 8.157 0.247 -1.894 1.00 0.00 N ATOM 36 CZ ARG A 3 9.363 0.013 -2.341 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.714 -1.203 -2.669 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.217 0.997 -2.458 1.00 0.00 N ATOM 0 H ARG A 3 6.337 2.524 2.654 1.00 0.00 H new ATOM 0 HA ARG A 3 6.997 2.463 -0.277 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.568 0.529 1.649 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.918 0.765 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.708 -0.900 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.907 0.567 -1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.308 0.308 0.242 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.980 -1.286 -0.408 1.00 0.00 H new ATOM 0 HE ARG A 3 7.487 0.753 -2.474 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.047 -1.969 -2.576 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.655 -1.386 -3.018 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.941 1.945 -2.201 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.158 0.816 -2.807 1.00 0.00 H new ATOM 52 N LYS A 4 5.022 3.658 -1.097 1.00 0.00 N ATOM 53 CA LYS A 4 3.824 4.395 -1.599 1.00 0.00 C ATOM 54 C LYS A 4 2.980 3.486 -2.502 1.00 0.00 C ATOM 55 O LYS A 4 3.195 2.289 -2.567 1.00 0.00 O ATOM 56 CB LYS A 4 4.390 5.577 -2.394 1.00 0.00 C ATOM 57 CG LYS A 4 4.756 6.708 -1.430 1.00 0.00 C ATOM 58 CD LYS A 4 5.087 7.975 -2.224 1.00 0.00 C ATOM 59 CE LYS A 4 4.372 9.178 -1.596 1.00 0.00 C ATOM 60 NZ LYS A 4 3.023 9.228 -2.238 1.00 0.00 N ATOM 0 H LYS A 4 5.818 3.643 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 4 3.172 4.725 -0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.270 5.264 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.656 5.926 -3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.928 6.900 -0.748 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.610 6.416 -0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.164 8.142 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.777 7.857 -3.262 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.287 9.063 -0.515 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.925 10.100 -1.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.484 10.029 -1.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.132 9.347 -3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.513 8.342 -2.044 1.00 0.00 H new ATOM 74 N MET A 5 2.019 4.049 -3.193 1.00 0.00 N ATOM 75 CA MET A 5 1.148 3.230 -4.095 1.00 0.00 C ATOM 76 C MET A 5 2.005 2.433 -5.090 1.00 0.00 C ATOM 77 O MET A 5 2.991 2.927 -5.604 1.00 0.00 O ATOM 78 CB MET A 5 0.274 4.246 -4.835 1.00 0.00 C ATOM 79 CG MET A 5 -1.132 3.676 -5.028 1.00 0.00 C ATOM 80 SD MET A 5 -2.067 4.748 -6.147 1.00 0.00 S ATOM 81 CE MET A 5 -3.537 3.704 -6.285 1.00 0.00 C ATOM 0 H MET A 5 1.799 5.045 -3.171 1.00 0.00 H new ATOM 0 HA MET A 5 0.552 2.505 -3.541 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.225 5.177 -4.270 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.716 4.483 -5.803 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.074 2.667 -5.437 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.641 3.602 -4.067 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.122 4.012 -7.152 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.235 2.663 -6.402 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.142 3.807 -5.384 1.00 0.00 H new ATOM 91 N PHE A 6 1.628 1.202 -5.358 1.00 0.00 N ATOM 92 CA PHE A 6 2.403 0.345 -6.316 1.00 0.00 C ATOM 93 C PHE A 6 3.883 0.276 -5.905 1.00 0.00 C ATOM 94 O PHE A 6 4.772 0.438 -6.721 1.00 0.00 O ATOM 95 CB PHE A 6 2.253 1.019 -7.689 1.00 0.00 C ATOM 96 CG PHE A 6 0.789 1.163 -8.041 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.081 0.072 -7.903 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.302 2.388 -8.509 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.434 0.209 -8.231 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.052 2.525 -8.838 1.00 0.00 C ATOM 101 CZ PHE A 6 -1.920 1.435 -8.698 1.00 0.00 C ATOM 0 H PHE A 6 0.809 0.751 -4.950 1.00 0.00 H new ATOM 0 HA PHE A 6 2.033 -0.680 -6.329 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.730 1.999 -7.676 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.762 0.428 -8.450 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.294 -0.875 -7.543 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.971 3.229 -8.617 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.103 -0.632 -8.124 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.427 3.471 -9.200 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.965 1.541 -8.951 1.00 0.00 H new ATOM 111 N GLY A 7 4.149 0.038 -4.645 1.00 0.00 N ATOM 112 CA GLY A 7 5.565 -0.040 -4.174 1.00 0.00 C ATOM 113 C GLY A 7 5.936 -1.496 -3.873 1.00 0.00 C ATOM 114 O GLY A 7 7.031 -1.937 -4.168 1.00 0.00 O ATOM 0 H GLY A 7 3.445 -0.106 -3.921 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.233 0.365 -4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.694 0.569 -3.280 1.00 0.00 H new ATOM 118 N GLY A 8 5.037 -2.240 -3.279 1.00 0.00 N ATOM 119 CA GLY A 8 5.332 -3.663 -2.947 1.00 0.00 C ATOM 120 C GLY A 8 5.487 -3.797 -1.435 1.00 0.00 C ATOM 121 O GLY A 8 6.393 -3.239 -0.846 1.00 0.00 O ATOM 0 H GLY A 8 4.107 -1.919 -3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.528 -4.307 -3.302 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.244 -3.986 -3.449 1.00 0.00 H new ATOM 125 N CYS A 9 4.603 -4.524 -0.802 1.00 0.00 N ATOM 126 CA CYS A 9 4.685 -4.690 0.681 1.00 0.00 C ATOM 127 C CYS A 9 4.449 -6.149 1.080 1.00 0.00 C ATOM 128 O CYS A 9 4.322 -7.023 0.242 1.00 0.00 O ATOM 129 CB CYS A 9 3.572 -3.800 1.241 1.00 0.00 C ATOM 130 SG CYS A 9 1.993 -4.250 0.478 1.00 0.00 S ATOM 0 H CYS A 9 3.826 -5.011 -1.249 1.00 0.00 H new ATOM 0 HA CYS A 9 5.668 -4.416 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.510 -3.915 2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.797 -2.752 1.044 1.00 0.00 H new ATOM 135 N SER A 10 4.379 -6.408 2.361 1.00 0.00 N ATOM 136 CA SER A 10 4.140 -7.798 2.848 1.00 0.00 C ATOM 137 C SER A 10 3.070 -7.773 3.942 1.00 0.00 C ATOM 138 O SER A 10 2.046 -8.418 3.833 1.00 0.00 O ATOM 139 CB SER A 10 5.484 -8.262 3.411 1.00 0.00 C ATOM 140 OG SER A 10 6.156 -9.044 2.433 1.00 0.00 O ATOM 0 H SER A 10 4.478 -5.708 3.096 1.00 0.00 H new ATOM 0 HA SER A 10 3.787 -8.467 2.063 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.093 -7.401 3.687 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.330 -8.847 4.318 1.00 0.00 H new ATOM 0 HG SER A 10 7.019 -9.342 2.789 1.00 0.00 H new ATOM 146 N VAL A 11 3.296 -7.014 4.986 1.00 0.00 N ATOM 147 CA VAL A 11 2.289 -6.921 6.083 1.00 0.00 C ATOM 148 C VAL A 11 1.483 -5.629 5.915 1.00 0.00 C ATOM 149 O VAL A 11 1.876 -4.737 5.188 1.00 0.00 O ATOM 150 CB VAL A 11 3.092 -6.888 7.391 1.00 0.00 C ATOM 151 CG1 VAL A 11 2.158 -7.152 8.574 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.184 -7.966 7.365 1.00 0.00 C ATOM 0 H VAL A 11 4.137 -6.454 5.124 1.00 0.00 H new ATOM 0 HA VAL A 11 1.589 -7.757 6.076 1.00 0.00 H new ATOM 0 HB VAL A 11 3.554 -5.906 7.496 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.730 -7.128 9.502 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.384 -6.385 8.605 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.693 -8.131 8.459 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.748 -7.935 8.297 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.724 -8.948 7.252 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.857 -7.782 6.527 1.00 0.00 H new ATOM 162 N ASP A 12 0.357 -5.524 6.572 1.00 0.00 N ATOM 163 CA ASP A 12 -0.476 -4.292 6.443 1.00 0.00 C ATOM 164 C ASP A 12 0.319 -3.051 6.872 1.00 0.00 C ATOM 165 O ASP A 12 0.207 -1.997 6.273 1.00 0.00 O ATOM 166 CB ASP A 12 -1.675 -4.515 7.370 1.00 0.00 C ATOM 167 CG ASP A 12 -2.961 -4.118 6.642 1.00 0.00 C ATOM 168 OD1 ASP A 12 -3.289 -2.943 6.655 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.597 -4.997 6.081 1.00 0.00 O ATOM 0 H ASP A 12 -0.022 -6.239 7.193 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.787 -4.120 5.413 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.724 -5.561 7.674 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.561 -3.924 8.279 1.00 0.00 H new ATOM 174 N SER A 13 1.117 -3.174 7.903 1.00 0.00 N ATOM 175 CA SER A 13 1.927 -2.010 8.385 1.00 0.00 C ATOM 176 C SER A 13 3.301 -1.976 7.696 1.00 0.00 C ATOM 177 O SER A 13 4.327 -1.883 8.346 1.00 0.00 O ATOM 178 CB SER A 13 2.082 -2.242 9.889 1.00 0.00 C ATOM 179 OG SER A 13 2.349 -1.002 10.531 1.00 0.00 O ATOM 0 H SER A 13 1.244 -4.035 8.435 1.00 0.00 H new ATOM 0 HA SER A 13 1.449 -1.056 8.161 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.174 -2.687 10.295 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.893 -2.945 10.078 1.00 0.00 H new ATOM 0 HG SER A 13 2.447 -1.147 11.495 1.00 0.00 H new ATOM 185 N ASP A 14 3.332 -2.042 6.387 1.00 0.00 N ATOM 186 CA ASP A 14 4.641 -2.004 5.659 1.00 0.00 C ATOM 187 C ASP A 14 4.601 -0.962 4.531 1.00 0.00 C ATOM 188 O ASP A 14 5.296 -1.083 3.538 1.00 0.00 O ATOM 189 CB ASP A 14 4.823 -3.416 5.089 1.00 0.00 C ATOM 190 CG ASP A 14 5.779 -4.210 5.982 1.00 0.00 C ATOM 191 OD1 ASP A 14 5.384 -4.552 7.085 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.890 -4.464 5.547 1.00 0.00 O ATOM 0 H ASP A 14 2.508 -2.121 5.791 1.00 0.00 H new ATOM 0 HA ASP A 14 5.465 -1.721 6.314 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.860 -3.922 5.030 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.218 -3.362 4.074 1.00 0.00 H new ATOM 197 N CYS A 15 3.798 0.065 4.680 1.00 0.00 N ATOM 198 CA CYS A 15 3.711 1.121 3.625 1.00 0.00 C ATOM 199 C CYS A 15 3.645 2.508 4.272 1.00 0.00 C ATOM 200 O CYS A 15 3.733 2.646 5.479 1.00 0.00 O ATOM 201 CB CYS A 15 2.414 0.828 2.867 1.00 0.00 C ATOM 202 SG CYS A 15 2.472 -0.840 2.168 1.00 0.00 S ATOM 0 H CYS A 15 3.198 0.216 5.491 1.00 0.00 H new ATOM 0 HA CYS A 15 4.579 1.113 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.561 0.920 3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.274 1.560 2.072 1.00 0.00 H new ATOM 207 N CYS A 16 3.483 3.538 3.479 1.00 0.00 N ATOM 208 CA CYS A 16 3.399 4.918 4.045 1.00 0.00 C ATOM 209 C CYS A 16 2.002 5.158 4.634 1.00 0.00 C ATOM 210 O CYS A 16 1.187 4.257 4.708 1.00 0.00 O ATOM 211 CB CYS A 16 3.656 5.858 2.862 1.00 0.00 C ATOM 212 SG CYS A 16 4.791 7.173 3.372 1.00 0.00 S ATOM 0 H CYS A 16 3.405 3.482 2.464 1.00 0.00 H new ATOM 0 HA CYS A 16 4.118 5.079 4.848 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.080 5.301 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.717 6.288 2.515 1.00 0.00 H new ATOM 217 N ALA A 17 1.722 6.366 5.056 1.00 0.00 N ATOM 218 CA ALA A 17 0.386 6.669 5.640 1.00 0.00 C ATOM 219 C ALA A 17 -0.714 6.500 4.583 1.00 0.00 C ATOM 220 O ALA A 17 -0.498 6.735 3.410 1.00 0.00 O ATOM 221 CB ALA A 17 0.471 8.128 6.097 1.00 0.00 C ATOM 0 H ALA A 17 2.366 7.156 5.020 1.00 0.00 H new ATOM 0 HA ALA A 17 0.138 5.997 6.462 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.479 8.426 6.540 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.265 8.232 6.837 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.688 8.766 5.240 1.00 0.00 H new ATOM 227 N HIS A 18 -1.893 6.096 5.001 1.00 0.00 N ATOM 228 CA HIS A 18 -3.039 5.906 4.045 1.00 0.00 C ATOM 229 C HIS A 18 -2.729 4.810 3.011 1.00 0.00 C ATOM 230 O HIS A 18 -3.313 4.778 1.944 1.00 0.00 O ATOM 231 CB HIS A 18 -3.237 7.266 3.354 1.00 0.00 C ATOM 232 CG HIS A 18 -3.304 8.360 4.389 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.254 8.367 5.400 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.536 9.480 4.590 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.034 9.459 6.155 1.00 0.00 C ATOM 236 NE2 HIS A 18 -2.999 10.173 5.706 1.00 0.00 N ATOM 0 H HIS A 18 -2.114 5.887 5.975 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.939 5.585 4.569 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.416 7.456 2.663 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.153 7.254 2.764 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.699 9.779 3.976 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.623 9.726 7.020 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.627 11.039 6.096 1.00 0.00 H new ATOM 244 N LEU A 19 -1.829 3.905 3.320 1.00 0.00 N ATOM 245 CA LEU A 19 -1.497 2.811 2.357 1.00 0.00 C ATOM 246 C LEU A 19 -1.618 1.448 3.046 1.00 0.00 C ATOM 247 O LEU A 19 -0.867 1.133 3.952 1.00 0.00 O ATOM 248 CB LEU A 19 -0.051 3.069 1.928 1.00 0.00 C ATOM 249 CG LEU A 19 -0.036 4.031 0.739 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.184 4.949 0.838 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.030 3.233 -0.565 1.00 0.00 C ATOM 0 H LEU A 19 -1.311 3.879 4.198 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.173 2.800 1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.516 3.491 2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.432 2.130 1.656 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.945 4.633 0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.194 5.634 -0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.135 5.520 1.765 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.093 4.348 0.829 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.041 3.920 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.937 2.629 -0.576 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.841 2.581 -0.637 1.00 0.00 H new ATOM 263 N GLY A 20 -2.557 0.640 2.623 1.00 0.00 N ATOM 264 CA GLY A 20 -2.733 -0.705 3.247 1.00 0.00 C ATOM 265 C GLY A 20 -2.206 -1.781 2.295 1.00 0.00 C ATOM 266 O GLY A 20 -2.517 -1.784 1.119 1.00 0.00 O ATOM 0 H GLY A 20 -3.211 0.855 1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.199 -0.750 4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.786 -0.882 3.465 1.00 0.00 H new ATOM 270 N CYS A 21 -1.413 -2.696 2.795 1.00 0.00 N ATOM 271 CA CYS A 21 -0.866 -3.775 1.917 1.00 0.00 C ATOM 272 C CYS A 21 -2.005 -4.666 1.412 1.00 0.00 C ATOM 273 O CYS A 21 -2.793 -5.179 2.184 1.00 0.00 O ATOM 274 CB CYS A 21 0.094 -4.573 2.803 1.00 0.00 C ATOM 275 SG CYS A 21 1.178 -5.578 1.762 1.00 0.00 S ATOM 0 H CYS A 21 -1.121 -2.742 3.771 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.359 -3.375 1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.687 -3.896 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.468 -5.211 3.484 1.00 0.00 H new ATOM 280 N LYS A 22 -2.100 -4.845 0.118 1.00 0.00 N ATOM 281 CA LYS A 22 -3.194 -5.692 -0.445 1.00 0.00 C ATOM 282 C LYS A 22 -2.901 -7.181 -0.209 1.00 0.00 C ATOM 283 O LYS A 22 -1.878 -7.685 -0.638 1.00 0.00 O ATOM 284 CB LYS A 22 -3.215 -5.375 -1.943 1.00 0.00 C ATOM 285 CG LYS A 22 -4.087 -4.141 -2.190 1.00 0.00 C ATOM 286 CD LYS A 22 -5.345 -4.544 -2.966 1.00 0.00 C ATOM 287 CE LYS A 22 -6.390 -5.111 -1.997 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.152 -3.927 -1.504 1.00 0.00 N ATOM 0 H LYS A 22 -1.467 -4.441 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.154 -5.486 0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.202 -5.195 -2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.605 -6.227 -2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.365 -3.684 -1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.526 -3.394 -2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.753 -3.680 -3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.095 -5.288 -3.722 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.047 -5.821 -2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.915 -5.644 -1.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.885 -4.240 -0.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.503 -3.272 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.600 -3.443 -2.308 1.00 0.00 H new ATOM 302 N PRO A 23 -3.819 -7.839 0.466 1.00 0.00 N ATOM 303 CA PRO A 23 -3.665 -9.290 0.760 1.00 0.00 C ATOM 304 C PRO A 23 -3.817 -10.118 -0.525 1.00 0.00 C ATOM 305 O PRO A 23 -3.122 -11.096 -0.723 1.00 0.00 O ATOM 306 CB PRO A 23 -4.799 -9.583 1.739 1.00 0.00 C ATOM 307 CG PRO A 23 -5.823 -8.528 1.468 1.00 0.00 C ATOM 308 CD PRO A 23 -5.075 -7.303 1.015 1.00 0.00 C ATOM 0 HA PRO A 23 -2.686 -9.543 1.167 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.209 -10.581 1.582 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.451 -9.540 2.771 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.525 -8.858 0.702 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.406 -8.316 2.364 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.635 -6.748 0.263 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.889 -6.619 1.843 1.00 0.00 H new ATOM 316 N THR A 24 -4.714 -9.723 -1.401 1.00 0.00 N ATOM 317 CA THR A 24 -4.907 -10.476 -2.681 1.00 0.00 C ATOM 318 C THR A 24 -3.623 -10.412 -3.517 1.00 0.00 C ATOM 319 O THR A 24 -3.160 -11.411 -4.035 1.00 0.00 O ATOM 320 CB THR A 24 -6.059 -9.766 -3.410 1.00 0.00 C ATOM 321 OG1 THR A 24 -5.811 -8.362 -3.457 1.00 0.00 O ATOM 322 CG2 THR A 24 -7.379 -10.042 -2.682 1.00 0.00 C ATOM 0 H THR A 24 -5.320 -8.911 -1.283 1.00 0.00 H new ATOM 0 HA THR A 24 -5.134 -11.528 -2.509 1.00 0.00 H new ATOM 0 HB THR A 24 -6.128 -10.147 -4.429 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.548 -7.915 -3.924 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.193 -9.537 -3.201 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.568 -11.115 -2.667 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.315 -9.670 -1.659 1.00 0.00 H new ATOM 330 N LEU A 25 -3.044 -9.243 -3.638 1.00 0.00 N ATOM 331 CA LEU A 25 -1.784 -9.099 -4.423 1.00 0.00 C ATOM 332 C LEU A 25 -0.604 -8.880 -3.458 1.00 0.00 C ATOM 333 O LEU A 25 -0.409 -9.658 -2.542 1.00 0.00 O ATOM 334 CB LEU A 25 -2.025 -7.884 -5.330 1.00 0.00 C ATOM 335 CG LEU A 25 -2.897 -8.297 -6.517 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.595 -7.064 -7.097 1.00 0.00 C ATOM 337 CD2 LEU A 25 -2.016 -8.938 -7.595 1.00 0.00 C ATOM 0 H LEU A 25 -3.394 -8.379 -3.224 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.536 -9.980 -5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.512 -7.088 -4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.074 -7.487 -5.685 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.648 -9.013 -6.183 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.215 -7.361 -7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.221 -6.606 -6.331 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.846 -6.346 -7.431 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.635 -9.233 -8.442 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.266 -8.220 -7.926 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.520 -9.817 -7.184 1.00 0.00 H new ATOM 349 N LYS A 26 0.181 -7.841 -3.641 1.00 0.00 N ATOM 350 CA LYS A 26 1.335 -7.599 -2.721 1.00 0.00 C ATOM 351 C LYS A 26 1.872 -6.173 -2.909 1.00 0.00 C ATOM 352 O LYS A 26 3.052 -5.965 -3.120 1.00 0.00 O ATOM 353 CB LYS A 26 2.390 -8.638 -3.126 1.00 0.00 C ATOM 354 CG LYS A 26 2.502 -9.712 -2.040 1.00 0.00 C ATOM 355 CD LYS A 26 3.935 -9.753 -1.503 1.00 0.00 C ATOM 356 CE LYS A 26 4.749 -10.794 -2.281 1.00 0.00 C ATOM 357 NZ LYS A 26 4.370 -12.110 -1.688 1.00 0.00 N ATOM 0 H LYS A 26 0.070 -7.154 -4.386 1.00 0.00 H new ATOM 0 HA LYS A 26 1.057 -7.694 -1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.117 -9.096 -4.077 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.355 -8.153 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.805 -9.498 -1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.228 -10.685 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.397 -8.771 -1.598 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.929 -10.001 -0.442 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.517 -10.760 -3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.819 -10.611 -2.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.185 -12.509 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.579 -11.977 -1.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.082 -12.762 -2.445 1.00 0.00 H new ATOM 371 N TYR A 27 1.010 -5.191 -2.828 1.00 0.00 N ATOM 372 CA TYR A 27 1.461 -3.774 -2.996 1.00 0.00 C ATOM 373 C TYR A 27 0.650 -2.849 -2.078 1.00 0.00 C ATOM 374 O TYR A 27 -0.436 -3.187 -1.644 1.00 0.00 O ATOM 375 CB TYR A 27 1.219 -3.445 -4.479 1.00 0.00 C ATOM 376 CG TYR A 27 -0.245 -3.145 -4.718 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.169 -4.193 -4.824 1.00 0.00 C ATOM 378 CD2 TYR A 27 -0.676 -1.818 -4.834 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.522 -3.912 -5.045 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.028 -1.538 -5.053 1.00 0.00 C ATOM 381 CZ TYR A 27 -2.952 -2.584 -5.159 1.00 0.00 C ATOM 382 OH TYR A 27 -4.286 -2.307 -5.375 1.00 0.00 O ATOM 0 H TYR A 27 0.012 -5.309 -2.653 1.00 0.00 H new ATOM 0 HA TYR A 27 2.508 -3.636 -2.727 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.825 -2.588 -4.772 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.532 -4.284 -5.100 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.837 -5.217 -4.735 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.036 -1.010 -4.754 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.235 -4.719 -5.128 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.360 -0.514 -5.140 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.414 -1.337 -5.428 1.00 0.00 H new ATOM 392 N CYS A 28 1.173 -1.686 -1.779 1.00 0.00 N ATOM 393 CA CYS A 28 0.434 -0.739 -0.885 1.00 0.00 C ATOM 394 C CYS A 28 -0.708 -0.066 -1.653 1.00 0.00 C ATOM 395 O CYS A 28 -0.527 0.409 -2.760 1.00 0.00 O ATOM 396 CB CYS A 28 1.468 0.300 -0.445 1.00 0.00 C ATOM 397 SG CYS A 28 2.926 -0.540 0.225 1.00 0.00 S ATOM 0 H CYS A 28 2.077 -1.351 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.012 -1.250 -0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.753 0.925 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.038 0.960 0.308 1.00 0.00 H new ATOM 402 N ALA A 29 -1.880 -0.025 -1.072 1.00 0.00 N ATOM 403 CA ALA A 29 -3.039 0.613 -1.763 1.00 0.00 C ATOM 404 C ALA A 29 -3.370 1.960 -1.111 1.00 0.00 C ATOM 405 O ALA A 29 -3.730 2.023 0.049 1.00 0.00 O ATOM 406 CB ALA A 29 -4.201 -0.368 -1.586 1.00 0.00 C ATOM 0 H ALA A 29 -2.084 -0.406 -0.148 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.831 0.811 -2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.092 0.033 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.942 -1.325 -2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.398 -0.511 -0.523 1.00 0.00 H new ATOM 412 N TRP A 30 -3.251 3.035 -1.849 1.00 0.00 N ATOM 413 CA TRP A 30 -3.564 4.376 -1.272 1.00 0.00 C ATOM 414 C TRP A 30 -5.084 4.566 -1.171 1.00 0.00 C ATOM 415 O TRP A 30 -5.788 4.542 -2.164 1.00 0.00 O ATOM 416 CB TRP A 30 -2.959 5.393 -2.245 1.00 0.00 C ATOM 417 CG TRP A 30 -3.099 6.769 -1.673 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.139 7.604 -1.896 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.187 7.479 -0.787 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.924 8.781 -1.200 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.732 8.752 -0.503 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.953 7.141 -0.211 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.073 9.659 0.328 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.285 8.050 0.624 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.844 9.307 0.893 1.00 0.00 C ATOM 0 H TRP A 30 -2.951 3.041 -2.824 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.159 4.492 -0.267 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.908 5.165 -2.420 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.463 5.335 -3.210 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.997 7.388 -2.516 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.567 9.573 -1.202 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.514 6.175 -0.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.509 10.625 0.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.665 7.780 1.062 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.326 10.003 1.536 1.00 0.00 H new ATOM 436 N ASP A 31 -5.588 4.758 0.021 1.00 0.00 N ATOM 437 CA ASP A 31 -7.061 4.956 0.198 1.00 0.00 C ATOM 438 C ASP A 31 -7.326 6.049 1.238 1.00 0.00 C ATOM 439 O ASP A 31 -8.146 5.893 2.126 1.00 0.00 O ATOM 440 CB ASP A 31 -7.616 3.600 0.672 1.00 0.00 C ATOM 441 CG ASP A 31 -6.664 2.954 1.691 1.00 0.00 C ATOM 442 OD1 ASP A 31 -6.419 3.564 2.721 1.00 0.00 O ATOM 443 OD2 ASP A 31 -6.199 1.858 1.422 1.00 0.00 O ATOM 0 H ASP A 31 -5.043 4.786 0.882 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.541 5.275 -0.727 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.599 3.740 1.122 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.748 2.936 -0.182 1.00 0.00 H new ATOM 448 N GLY A 32 -6.643 7.157 1.126 1.00 0.00 N ATOM 449 CA GLY A 32 -6.848 8.273 2.097 1.00 0.00 C ATOM 450 C GLY A 32 -7.486 9.465 1.379 1.00 0.00 C ATOM 451 O GLY A 32 -7.149 10.605 1.639 1.00 0.00 O ATOM 0 H GLY A 32 -5.949 7.339 0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.487 7.944 2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.894 8.567 2.536 1.00 0.00 H new ATOM 455 N THR A 33 -8.398 9.209 0.471 1.00 0.00 N ATOM 456 CA THR A 33 -9.055 10.326 -0.273 1.00 0.00 C ATOM 457 C THR A 33 -10.590 10.213 -0.208 1.00 0.00 C ATOM 458 O THR A 33 -11.294 11.087 -0.678 1.00 0.00 O ATOM 459 CB THR A 33 -8.572 10.182 -1.725 1.00 0.00 C ATOM 460 OG1 THR A 33 -7.259 9.626 -1.754 1.00 0.00 O ATOM 461 CG2 THR A 33 -8.556 11.555 -2.391 1.00 0.00 C ATOM 0 H THR A 33 -8.714 8.274 0.214 1.00 0.00 H new ATOM 0 HA THR A 33 -8.798 11.295 0.156 1.00 0.00 H new ATOM 0 HB THR A 33 -9.250 9.518 -2.261 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.962 9.537 -2.684 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.214 11.456 -3.421 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.562 11.976 -2.382 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.881 12.216 -1.847 1.00 0.00 H new ATOM 469 N PHE A 34 -11.117 9.152 0.362 1.00 0.00 N ATOM 470 CA PHE A 34 -12.606 9.002 0.443 1.00 0.00 C ATOM 471 C PHE A 34 -13.010 8.191 1.688 1.00 0.00 C ATOM 472 O PHE A 34 -14.152 8.313 2.098 1.00 0.00 O ATOM 473 CB PHE A 34 -13.009 8.265 -0.846 1.00 0.00 C ATOM 474 CG PHE A 34 -12.401 6.876 -0.869 1.00 0.00 C ATOM 475 CD1 PHE A 34 -11.128 6.676 -1.417 1.00 0.00 C ATOM 476 CD2 PHE A 34 -13.114 5.790 -0.343 1.00 0.00 C ATOM 477 CE1 PHE A 34 -10.567 5.392 -1.437 1.00 0.00 C ATOM 478 CE2 PHE A 34 -12.552 4.508 -0.363 1.00 0.00 C ATOM 479 CZ PHE A 34 -11.278 4.309 -0.909 1.00 0.00 C ATOM 480 OXT PHE A 34 -12.174 7.467 2.207 1.00 0.00 O ATOM 0 H PHE A 34 -10.582 8.387 0.773 1.00 0.00 H new ATOM 0 HA PHE A 34 -13.106 9.967 0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.095 8.195 -0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -12.675 8.830 -1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -10.578 7.512 -1.824 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.097 5.942 0.078 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -9.585 5.238 -1.860 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.102 3.672 0.043 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.844 3.320 -0.923 1.00 0.00 H new