USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=10 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+ -121:sc= 0.0386 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0021) USER MOD Single : A 5 MET CE :methyl -119:sc= -0.413 (180deg=-1.56!) 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 HE2:sc= -0.161 X(o=-0.16,f=-0.51) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0306 USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= 0.771 (180deg=0.461) USER MOD Single : A 27 TYR OH : rot 180:sc=-0.00526 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00498 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.279 5.069 3.295 1.00 0.00 N ATOM 2 CA GLU A 1 12.038 5.881 3.483 1.00 0.00 C ATOM 3 C GLU A 1 10.792 4.993 3.360 1.00 0.00 C ATOM 4 O GLU A 1 10.874 3.842 2.970 1.00 0.00 O ATOM 5 CB GLU A 1 12.068 6.924 2.362 1.00 0.00 C ATOM 6 CG GLU A 1 11.269 8.159 2.790 1.00 0.00 C ATOM 7 CD GLU A 1 11.622 9.339 1.882 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.984 9.478 0.850 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.522 10.084 2.233 1.00 0.00 O ATOM 0 H1 GLU A 1 13.874 5.143 4.144 1.00 0.00 H new ATOM 0 H2 GLU A 1 13.022 4.074 3.138 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.805 5.425 2.471 1.00 0.00 H new ATOM 0 HA GLU A 1 11.998 6.344 4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.098 7.204 2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.647 6.504 1.449 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.201 7.951 2.734 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.491 8.407 3.828 1.00 0.00 H new ATOM 18 N CYS A 2 9.641 5.523 3.693 1.00 0.00 N ATOM 19 CA CYS A 2 8.384 4.716 3.599 1.00 0.00 C ATOM 20 C CYS A 2 7.995 4.498 2.131 1.00 0.00 C ATOM 21 O CYS A 2 8.328 5.287 1.265 1.00 0.00 O ATOM 22 CB CYS A 2 7.316 5.545 4.325 1.00 0.00 C ATOM 23 SG CYS A 2 7.027 7.096 3.434 1.00 0.00 S ATOM 0 H CYS A 2 9.517 6.479 4.026 1.00 0.00 H new ATOM 0 HA CYS A 2 8.500 3.727 4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.388 4.977 4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.638 5.756 5.345 1.00 0.00 H new ATOM 28 N ARG A 3 7.291 3.431 1.848 1.00 0.00 N ATOM 29 CA ARG A 3 6.873 3.154 0.439 1.00 0.00 C ATOM 30 C ARG A 3 5.627 3.975 0.082 1.00 0.00 C ATOM 31 O ARG A 3 5.014 4.593 0.932 1.00 0.00 O ATOM 32 CB ARG A 3 6.561 1.655 0.398 1.00 0.00 C ATOM 33 CG ARG A 3 7.484 0.961 -0.607 1.00 0.00 C ATOM 34 CD ARG A 3 7.283 -0.558 -0.524 1.00 0.00 C ATOM 35 NE ARG A 3 8.585 -1.097 -0.035 1.00 0.00 N ATOM 36 CZ ARG A 3 8.605 -2.055 0.856 1.00 0.00 C ATOM 37 NH1 ARG A 3 8.325 -3.282 0.501 1.00 0.00 N ATOM 38 NH2 ARG A 3 8.904 -1.782 2.100 1.00 0.00 N ATOM 0 H ARG A 3 6.987 2.739 2.533 1.00 0.00 H new ATOM 0 HA ARG A 3 7.647 3.426 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.693 1.219 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.519 1.498 0.118 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.269 1.312 -1.616 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.523 1.213 -0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.471 -0.811 0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.024 -0.975 -1.497 1.00 0.00 H new ATOM 0 HE ARG A 3 9.461 -0.718 -0.396 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.091 -3.491 -0.470 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.340 -4.030 1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.121 -0.824 2.374 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.920 -2.527 2.796 1.00 0.00 H new ATOM 52 N LYS A 4 5.253 3.987 -1.174 1.00 0.00 N ATOM 53 CA LYS A 4 4.050 4.768 -1.598 1.00 0.00 C ATOM 54 C LYS A 4 3.032 3.854 -2.290 1.00 0.00 C ATOM 55 O LYS A 4 3.108 2.643 -2.196 1.00 0.00 O ATOM 56 CB LYS A 4 4.593 5.817 -2.575 1.00 0.00 C ATOM 57 CG LYS A 4 4.448 7.211 -1.959 1.00 0.00 C ATOM 58 CD LYS A 4 5.749 7.599 -1.249 1.00 0.00 C ATOM 59 CE LYS A 4 5.439 8.091 0.169 1.00 0.00 C ATOM 60 NZ LYS A 4 4.968 9.497 0.002 1.00 0.00 N ATOM 0 H LYS A 4 5.730 3.488 -1.925 1.00 0.00 H new ATOM 0 HA LYS A 4 3.532 5.223 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.640 5.614 -2.799 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.050 5.766 -3.519 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.215 7.940 -2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.619 7.222 -1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.421 6.742 -1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.262 8.380 -1.811 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.675 7.474 0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.324 8.045 0.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.753 9.904 0.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.711 10.060 -0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.110 9.508 -0.586 1.00 0.00 H new ATOM 74 N MET A 5 2.076 4.431 -2.979 1.00 0.00 N ATOM 75 CA MET A 5 1.041 3.605 -3.682 1.00 0.00 C ATOM 76 C MET A 5 1.713 2.586 -4.613 1.00 0.00 C ATOM 77 O MET A 5 2.805 2.806 -5.102 1.00 0.00 O ATOM 78 CB MET A 5 0.207 4.605 -4.488 1.00 0.00 C ATOM 79 CG MET A 5 -1.170 4.004 -4.784 1.00 0.00 C ATOM 80 SD MET A 5 -2.227 5.262 -5.545 1.00 0.00 S ATOM 81 CE MET A 5 -3.778 4.334 -5.471 1.00 0.00 C ATOM 0 H MET A 5 1.967 5.440 -3.085 1.00 0.00 H new ATOM 0 HA MET A 5 0.427 3.037 -2.983 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.097 5.535 -3.930 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.716 4.851 -5.420 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.069 3.147 -5.450 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.625 3.640 -3.863 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.159 4.181 -6.481 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.602 3.367 -4.999 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.510 4.894 -4.888 1.00 0.00 H new ATOM 91 N PHE A 6 1.064 1.467 -4.844 1.00 0.00 N ATOM 92 CA PHE A 6 1.643 0.400 -5.729 1.00 0.00 C ATOM 93 C PHE A 6 2.981 -0.110 -5.161 1.00 0.00 C ATOM 94 O PHE A 6 3.811 -0.627 -5.886 1.00 0.00 O ATOM 95 CB PHE A 6 1.855 1.051 -7.107 1.00 0.00 C ATOM 96 CG PHE A 6 0.538 1.545 -7.663 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.452 0.630 -8.048 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.311 2.919 -7.799 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.666 1.092 -8.568 1.00 0.00 C ATOM 100 CE2 PHE A 6 -0.906 3.380 -8.318 1.00 0.00 C ATOM 101 CZ PHE A 6 -1.893 2.467 -8.702 1.00 0.00 C ATOM 0 H PHE A 6 0.148 1.245 -4.453 1.00 0.00 H new ATOM 0 HA PHE A 6 0.977 -0.460 -5.796 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.555 1.882 -7.020 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.299 0.330 -7.793 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.278 -0.431 -7.943 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.074 3.624 -7.504 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.428 0.388 -8.866 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.082 4.441 -8.421 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.831 2.823 -9.102 1.00 0.00 H new ATOM 111 N GLY A 7 3.192 0.024 -3.871 1.00 0.00 N ATOM 112 CA GLY A 7 4.468 -0.457 -3.261 1.00 0.00 C ATOM 113 C GLY A 7 4.335 -1.940 -2.909 1.00 0.00 C ATOM 114 O GLY A 7 3.590 -2.306 -2.020 1.00 0.00 O ATOM 0 H GLY A 7 2.533 0.446 -3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.295 -0.310 -3.956 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.697 0.122 -2.366 1.00 0.00 H new ATOM 118 N GLY A 8 5.046 -2.794 -3.603 1.00 0.00 N ATOM 119 CA GLY A 8 4.959 -4.258 -3.318 1.00 0.00 C ATOM 120 C GLY A 8 5.402 -4.540 -1.878 1.00 0.00 C ATOM 121 O GLY A 8 6.490 -4.176 -1.472 1.00 0.00 O ATOM 0 H GLY A 8 5.684 -2.539 -4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.937 -4.606 -3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.589 -4.811 -4.016 1.00 0.00 H new ATOM 125 N CYS A 9 4.561 -5.185 -1.108 1.00 0.00 N ATOM 126 CA CYS A 9 4.913 -5.499 0.313 1.00 0.00 C ATOM 127 C CYS A 9 4.078 -6.683 0.820 1.00 0.00 C ATOM 128 O CYS A 9 3.364 -7.316 0.066 1.00 0.00 O ATOM 129 CB CYS A 9 4.571 -4.232 1.098 1.00 0.00 C ATOM 130 SG CYS A 9 2.878 -3.722 0.713 1.00 0.00 S ATOM 0 H CYS A 9 3.640 -5.510 -1.404 1.00 0.00 H new ATOM 0 HA CYS A 9 5.961 -5.778 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.672 -4.416 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.269 -3.434 0.844 1.00 0.00 H new ATOM 135 N SER A 10 4.161 -6.982 2.093 1.00 0.00 N ATOM 136 CA SER A 10 3.371 -8.121 2.653 1.00 0.00 C ATOM 137 C SER A 10 2.592 -7.672 3.895 1.00 0.00 C ATOM 138 O SER A 10 1.383 -7.787 3.948 1.00 0.00 O ATOM 139 CB SER A 10 4.410 -9.185 3.015 1.00 0.00 C ATOM 140 OG SER A 10 4.616 -10.038 1.896 1.00 0.00 O ATOM 0 H SER A 10 4.742 -6.486 2.769 1.00 0.00 H new ATOM 0 HA SER A 10 2.634 -8.500 1.945 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.348 -8.711 3.303 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.070 -9.766 3.872 1.00 0.00 H new ATOM 0 HG SER A 10 5.282 -10.720 2.123 1.00 0.00 H new ATOM 146 N VAL A 11 3.273 -7.156 4.891 1.00 0.00 N ATOM 147 CA VAL A 11 2.562 -6.696 6.128 1.00 0.00 C ATOM 148 C VAL A 11 2.030 -5.271 5.930 1.00 0.00 C ATOM 149 O VAL A 11 2.620 -4.475 5.225 1.00 0.00 O ATOM 150 CB VAL A 11 3.600 -6.737 7.262 1.00 0.00 C ATOM 151 CG1 VAL A 11 4.220 -8.137 7.348 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.706 -5.706 7.004 1.00 0.00 C ATOM 0 H VAL A 11 4.286 -7.034 4.902 1.00 0.00 H new ATOM 0 HA VAL A 11 1.707 -7.331 6.359 1.00 0.00 H new ATOM 0 HB VAL A 11 3.102 -6.500 8.202 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.955 -8.161 8.153 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.438 -8.869 7.549 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.709 -8.377 6.404 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.435 -5.744 7.813 1.00 0.00 H new ATOM 0 HG22 VAL A 11 5.201 -5.932 6.059 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.269 -4.708 6.956 1.00 0.00 H new ATOM 162 N ASP A 12 0.915 -4.951 6.539 1.00 0.00 N ATOM 163 CA ASP A 12 0.328 -3.584 6.385 1.00 0.00 C ATOM 164 C ASP A 12 1.341 -2.491 6.768 1.00 0.00 C ATOM 165 O ASP A 12 1.281 -1.385 6.266 1.00 0.00 O ATOM 166 CB ASP A 12 -0.869 -3.552 7.339 1.00 0.00 C ATOM 167 CG ASP A 12 -1.713 -2.305 7.056 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.611 -2.397 6.234 1.00 0.00 O ATOM 169 OD2 ASP A 12 -1.446 -1.281 7.663 1.00 0.00 O ATOM 0 H ASP A 12 0.383 -5.581 7.139 1.00 0.00 H new ATOM 0 HA ASP A 12 0.043 -3.390 5.351 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.473 -4.450 7.212 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.524 -3.544 8.373 1.00 0.00 H new ATOM 174 N SER A 13 2.260 -2.792 7.652 1.00 0.00 N ATOM 175 CA SER A 13 3.270 -1.772 8.072 1.00 0.00 C ATOM 176 C SER A 13 4.478 -1.787 7.124 1.00 0.00 C ATOM 177 O SER A 13 5.604 -1.990 7.541 1.00 0.00 O ATOM 178 CB SER A 13 3.687 -2.186 9.486 1.00 0.00 C ATOM 179 OG SER A 13 2.627 -1.904 10.392 1.00 0.00 O ATOM 0 H SER A 13 2.354 -3.703 8.102 1.00 0.00 H new ATOM 0 HA SER A 13 2.866 -0.760 8.045 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.928 -3.249 9.510 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.587 -1.649 9.784 1.00 0.00 H new ATOM 0 HG SER A 13 2.891 -2.170 11.298 1.00 0.00 H new ATOM 185 N ASP A 14 4.251 -1.569 5.853 1.00 0.00 N ATOM 186 CA ASP A 14 5.385 -1.564 4.874 1.00 0.00 C ATOM 187 C ASP A 14 5.319 -0.335 3.951 1.00 0.00 C ATOM 188 O ASP A 14 6.066 -0.237 2.997 1.00 0.00 O ATOM 189 CB ASP A 14 5.215 -2.851 4.064 1.00 0.00 C ATOM 190 CG ASP A 14 6.463 -3.725 4.219 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.732 -4.149 5.330 1.00 0.00 O ATOM 192 OD2 ASP A 14 7.128 -3.954 3.223 1.00 0.00 O ATOM 0 H ASP A 14 3.331 -1.394 5.450 1.00 0.00 H new ATOM 0 HA ASP A 14 6.350 -1.516 5.378 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.334 -3.394 4.406 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.054 -2.612 3.013 1.00 0.00 H new ATOM 197 N CYS A 15 4.441 0.602 4.225 1.00 0.00 N ATOM 198 CA CYS A 15 4.339 1.820 3.362 1.00 0.00 C ATOM 199 C CYS A 15 4.073 3.058 4.224 1.00 0.00 C ATOM 200 O CYS A 15 3.891 2.962 5.423 1.00 0.00 O ATOM 201 CB CYS A 15 3.156 1.552 2.429 1.00 0.00 C ATOM 202 SG CYS A 15 3.709 0.564 1.017 1.00 0.00 S ATOM 0 H CYS A 15 3.791 0.574 5.010 1.00 0.00 H new ATOM 0 HA CYS A 15 5.258 2.009 2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.367 1.026 2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.732 2.495 2.083 1.00 0.00 H new ATOM 207 N CYS A 16 4.043 4.220 3.620 1.00 0.00 N ATOM 208 CA CYS A 16 3.782 5.469 4.403 1.00 0.00 C ATOM 209 C CYS A 16 2.329 5.491 4.901 1.00 0.00 C ATOM 210 O CYS A 16 1.608 4.517 4.780 1.00 0.00 O ATOM 211 CB CYS A 16 4.037 6.620 3.426 1.00 0.00 C ATOM 212 SG CYS A 16 5.254 7.755 4.141 1.00 0.00 S ATOM 0 H CYS A 16 4.188 4.358 2.620 1.00 0.00 H new ATOM 0 HA CYS A 16 4.419 5.541 5.284 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.401 6.231 2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.107 7.149 3.219 1.00 0.00 H new ATOM 217 N ALA A 17 1.897 6.589 5.471 1.00 0.00 N ATOM 218 CA ALA A 17 0.498 6.669 5.985 1.00 0.00 C ATOM 219 C ALA A 17 -0.515 6.498 4.846 1.00 0.00 C ATOM 220 O ALA A 17 -0.227 6.775 3.697 1.00 0.00 O ATOM 221 CB ALA A 17 0.362 8.062 6.607 1.00 0.00 C ATOM 0 H ALA A 17 2.455 7.433 5.602 1.00 0.00 H new ATOM 0 HA ALA A 17 0.298 5.878 6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.645 8.186 7.005 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.087 8.173 7.414 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.548 8.820 5.846 1.00 0.00 H new ATOM 227 N HIS A 18 -1.702 6.046 5.177 1.00 0.00 N ATOM 228 CA HIS A 18 -2.781 5.847 4.153 1.00 0.00 C ATOM 229 C HIS A 18 -2.397 4.763 3.129 1.00 0.00 C ATOM 230 O HIS A 18 -2.862 4.778 2.007 1.00 0.00 O ATOM 231 CB HIS A 18 -2.968 7.208 3.457 1.00 0.00 C ATOM 232 CG HIS A 18 -3.117 8.307 4.481 1.00 0.00 C ATOM 233 ND1 HIS A 18 -2.663 9.597 4.250 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.675 8.329 5.737 1.00 0.00 C ATOM 235 CE1 HIS A 18 -2.954 10.333 5.338 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.571 9.608 6.275 1.00 0.00 N ATOM 0 H HIS A 18 -1.974 5.802 6.129 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.702 5.507 4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.113 7.415 2.814 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.849 7.178 2.816 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -2.193 9.928 3.407 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.126 7.481 6.232 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.718 11.382 5.441 1.00 0.00 H new ATOM 244 N LEU A 19 -1.570 3.817 3.510 1.00 0.00 N ATOM 245 CA LEU A 19 -1.179 2.728 2.559 1.00 0.00 C ATOM 246 C LEU A 19 -1.327 1.359 3.235 1.00 0.00 C ATOM 247 O LEU A 19 -0.748 1.106 4.275 1.00 0.00 O ATOM 248 CB LEU A 19 0.287 2.994 2.206 1.00 0.00 C ATOM 249 CG LEU A 19 0.358 4.018 1.075 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.458 5.039 1.372 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.665 3.307 -0.243 1.00 0.00 C ATOM 0 H LEU A 19 -1.150 3.753 4.437 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.810 2.719 1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.822 3.364 3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.774 2.067 1.903 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.600 4.532 0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.506 5.768 0.563 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.236 5.550 2.309 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.417 4.527 1.456 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.715 4.040 -1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.621 2.789 -0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.122 2.584 -0.458 1.00 0.00 H new ATOM 263 N GLY A 20 -2.103 0.478 2.652 1.00 0.00 N ATOM 264 CA GLY A 20 -2.295 -0.873 3.260 1.00 0.00 C ATOM 265 C GLY A 20 -1.912 -1.958 2.250 1.00 0.00 C ATOM 266 O GLY A 20 -2.431 -2.003 1.150 1.00 0.00 O ATOM 0 H GLY A 20 -2.611 0.637 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.684 -0.968 4.158 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.333 -0.999 3.566 1.00 0.00 H new ATOM 270 N CYS A 21 -1.009 -2.834 2.619 1.00 0.00 N ATOM 271 CA CYS A 21 -0.588 -3.927 1.685 1.00 0.00 C ATOM 272 C CYS A 21 -1.758 -4.884 1.427 1.00 0.00 C ATOM 273 O CYS A 21 -2.361 -5.405 2.347 1.00 0.00 O ATOM 274 CB CYS A 21 0.555 -4.651 2.403 1.00 0.00 C ATOM 275 SG CYS A 21 1.989 -3.554 2.517 1.00 0.00 S ATOM 0 H CYS A 21 -0.545 -2.840 3.527 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.275 -3.541 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.237 -4.956 3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.821 -5.559 1.862 1.00 0.00 H new ATOM 280 N LYS A 22 -2.083 -5.112 0.180 1.00 0.00 N ATOM 281 CA LYS A 22 -3.217 -6.028 -0.152 1.00 0.00 C ATOM 282 C LYS A 22 -2.746 -7.487 -0.146 1.00 0.00 C ATOM 283 O LYS A 22 -1.664 -7.786 -0.607 1.00 0.00 O ATOM 284 CB LYS A 22 -3.662 -5.620 -1.559 1.00 0.00 C ATOM 285 CG LYS A 22 -4.562 -4.383 -1.474 1.00 0.00 C ATOM 286 CD LYS A 22 -6.032 -4.812 -1.515 1.00 0.00 C ATOM 287 CE LYS A 22 -6.765 -4.031 -2.610 1.00 0.00 C ATOM 288 NZ LYS A 22 -8.214 -4.248 -2.340 1.00 0.00 N ATOM 0 H LYS A 22 -1.610 -4.702 -0.626 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.028 -5.952 0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.791 -5.407 -2.179 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.199 -6.441 -2.034 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.358 -3.835 -0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.347 -3.707 -2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.104 -5.882 -1.708 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.501 -4.630 -0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.512 -2.971 -2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.491 -4.391 -3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.779 -3.742 -3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.428 -5.265 -2.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.448 -3.889 -1.392 1.00 0.00 H new ATOM 302 N PRO A 23 -3.582 -8.353 0.372 1.00 0.00 N ATOM 303 CA PRO A 23 -3.245 -9.798 0.428 1.00 0.00 C ATOM 304 C PRO A 23 -3.399 -10.456 -0.955 1.00 0.00 C ATOM 305 O PRO A 23 -2.896 -11.537 -1.190 1.00 0.00 O ATOM 306 CB PRO A 23 -4.262 -10.365 1.414 1.00 0.00 C ATOM 307 CG PRO A 23 -5.426 -9.424 1.367 1.00 0.00 C ATOM 308 CD PRO A 23 -4.903 -8.073 0.951 1.00 0.00 C ATOM 0 HA PRO A 23 -2.213 -9.979 0.729 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.561 -11.375 1.133 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.844 -10.424 2.419 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.177 -9.778 0.660 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -5.909 -9.364 2.342 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.562 -7.599 0.224 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.828 -7.397 1.803 1.00 0.00 H new ATOM 316 N THR A 24 -4.096 -9.816 -1.868 1.00 0.00 N ATOM 317 CA THR A 24 -4.286 -10.411 -3.228 1.00 0.00 C ATOM 318 C THR A 24 -3.021 -10.242 -4.082 1.00 0.00 C ATOM 319 O THR A 24 -2.417 -11.212 -4.502 1.00 0.00 O ATOM 320 CB THR A 24 -5.460 -9.642 -3.851 1.00 0.00 C ATOM 321 OG1 THR A 24 -5.240 -8.237 -3.726 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.764 -10.033 -3.149 1.00 0.00 C ATOM 0 H THR A 24 -4.540 -8.908 -1.728 1.00 0.00 H new ATOM 0 HA THR A 24 -4.484 -11.481 -3.172 1.00 0.00 H new ATOM 0 HB THR A 24 -5.535 -9.895 -4.908 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.991 -7.751 -4.127 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.595 -9.485 -3.594 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.932 -11.104 -3.264 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.694 -9.788 -2.089 1.00 0.00 H new ATOM 330 N LEU A 25 -2.624 -9.020 -4.352 1.00 0.00 N ATOM 331 CA LEU A 25 -1.407 -8.789 -5.194 1.00 0.00 C ATOM 332 C LEU A 25 -0.192 -8.399 -4.334 1.00 0.00 C ATOM 333 O LEU A 25 0.896 -8.221 -4.849 1.00 0.00 O ATOM 334 CB LEU A 25 -1.794 -7.647 -6.135 1.00 0.00 C ATOM 335 CG LEU A 25 -2.316 -8.226 -7.454 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.604 -7.505 -7.858 1.00 0.00 C ATOM 337 CD2 LEU A 25 -1.262 -8.035 -8.548 1.00 0.00 C ATOM 0 H LEU A 25 -3.090 -8.174 -4.026 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.113 -9.690 -5.733 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.558 -7.023 -5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.931 -7.008 -6.322 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.521 -9.289 -7.326 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.973 -7.918 -8.796 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.356 -7.641 -7.081 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.401 -6.442 -7.985 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.633 -8.447 -9.487 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.057 -6.972 -8.674 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.345 -8.550 -8.263 1.00 0.00 H new ATOM 349 N LYS A 26 -0.366 -8.265 -3.036 1.00 0.00 N ATOM 350 CA LYS A 26 0.777 -7.889 -2.141 1.00 0.00 C ATOM 351 C LYS A 26 1.311 -6.501 -2.512 1.00 0.00 C ATOM 352 O LYS A 26 2.495 -6.309 -2.714 1.00 0.00 O ATOM 353 CB LYS A 26 1.844 -8.978 -2.347 1.00 0.00 C ATOM 354 CG LYS A 26 1.930 -9.858 -1.095 1.00 0.00 C ATOM 355 CD LYS A 26 0.699 -10.766 -1.011 1.00 0.00 C ATOM 356 CE LYS A 26 0.909 -12.003 -1.893 1.00 0.00 C ATOM 357 NZ LYS A 26 -0.392 -12.206 -2.593 1.00 0.00 N ATOM 0 H LYS A 26 -1.257 -8.401 -2.558 1.00 0.00 H new ATOM 0 HA LYS A 26 0.476 -7.832 -1.095 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.593 -9.587 -3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.812 -8.519 -2.548 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.837 -10.462 -1.126 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.993 -9.233 -0.204 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.528 -11.069 0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.189 -10.223 -1.335 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.720 -11.847 -2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.174 -12.874 -1.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.466 -13.195 -2.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.174 -11.990 -1.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.444 -11.575 -3.418 1.00 0.00 H new ATOM 371 N TYR A 27 0.435 -5.534 -2.592 1.00 0.00 N ATOM 372 CA TYR A 27 0.868 -4.143 -2.937 1.00 0.00 C ATOM 373 C TYR A 27 0.120 -3.129 -2.055 1.00 0.00 C ATOM 374 O TYR A 27 -1.004 -3.360 -1.653 1.00 0.00 O ATOM 375 CB TYR A 27 0.518 -3.967 -4.424 1.00 0.00 C ATOM 376 CG TYR A 27 -0.959 -3.685 -4.592 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.883 -4.736 -4.561 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.401 -2.370 -4.784 1.00 0.00 C ATOM 379 CE1 TYR A 27 -3.248 -4.472 -4.721 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.764 -2.106 -4.943 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.689 -3.157 -4.912 1.00 0.00 C ATOM 382 OH TYR A 27 -5.035 -2.896 -5.070 1.00 0.00 O ATOM 0 H TYR A 27 -0.566 -5.646 -2.433 1.00 0.00 H new ATOM 0 HA TYR A 27 1.932 -3.978 -2.764 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.101 -3.148 -4.846 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.787 -4.868 -4.976 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.543 -5.750 -4.414 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.688 -1.559 -4.809 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.961 -5.283 -4.697 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.104 -1.091 -5.090 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.169 -1.933 -5.191 1.00 0.00 H new ATOM 392 N CYS A 28 0.737 -2.013 -1.741 1.00 0.00 N ATOM 393 CA CYS A 28 0.050 -1.002 -0.873 1.00 0.00 C ATOM 394 C CYS A 28 -1.056 -0.279 -1.645 1.00 0.00 C ATOM 395 O CYS A 28 -0.809 0.368 -2.647 1.00 0.00 O ATOM 396 CB CYS A 28 1.129 -0.003 -0.444 1.00 0.00 C ATOM 397 SG CYS A 28 2.237 -0.789 0.749 1.00 0.00 S ATOM 0 H CYS A 28 1.677 -1.760 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.420 -1.483 -0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.693 0.335 -1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.667 0.880 -0.001 1.00 0.00 H new ATOM 402 N ALA A 29 -2.272 -0.372 -1.170 1.00 0.00 N ATOM 403 CA ALA A 29 -3.406 0.318 -1.851 1.00 0.00 C ATOM 404 C ALA A 29 -3.697 1.644 -1.139 1.00 0.00 C ATOM 405 O ALA A 29 -4.367 1.676 -0.123 1.00 0.00 O ATOM 406 CB ALA A 29 -4.594 -0.640 -1.726 1.00 0.00 C ATOM 0 H ALA A 29 -2.528 -0.899 -0.335 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.192 0.550 -2.894 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.468 -0.200 -2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.352 -1.585 -2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.809 -0.818 -0.672 1.00 0.00 H new ATOM 412 N TRP A 30 -3.188 2.735 -1.659 1.00 0.00 N ATOM 413 CA TRP A 30 -3.425 4.064 -1.009 1.00 0.00 C ATOM 414 C TRP A 30 -4.928 4.325 -0.848 1.00 0.00 C ATOM 415 O TRP A 30 -5.676 4.312 -1.808 1.00 0.00 O ATOM 416 CB TRP A 30 -2.804 5.097 -1.954 1.00 0.00 C ATOM 417 CG TRP A 30 -3.089 6.477 -1.444 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.191 7.204 -1.743 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.286 7.300 -0.550 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.115 8.421 -1.089 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.958 8.528 -0.341 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.052 7.103 0.093 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.423 9.524 0.476 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.510 8.103 0.916 1.00 0.00 C ATOM 425 CH2 TRP A 30 -1.195 9.311 1.107 1.00 0.00 C ATOM 0 H TRP A 30 -2.619 2.763 -2.505 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.986 4.109 -0.012 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.728 4.939 -2.025 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.211 4.978 -2.958 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.998 6.886 -2.387 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.826 9.150 -1.151 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.517 6.176 -0.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.954 10.453 0.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.439 7.941 1.404 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.774 10.077 1.742 1.00 0.00 H new ATOM 436 N ASP A 31 -5.368 4.573 0.361 1.00 0.00 N ATOM 437 CA ASP A 31 -6.818 4.850 0.596 1.00 0.00 C ATOM 438 C ASP A 31 -6.975 6.171 1.358 1.00 0.00 C ATOM 439 O ASP A 31 -7.345 6.195 2.518 1.00 0.00 O ATOM 440 CB ASP A 31 -7.328 3.670 1.432 1.00 0.00 C ATOM 441 CG ASP A 31 -7.456 2.420 0.552 1.00 0.00 C ATOM 442 OD1 ASP A 31 -8.001 2.530 -0.536 1.00 0.00 O ATOM 443 OD2 ASP A 31 -7.011 1.371 0.985 1.00 0.00 O ATOM 0 H ASP A 31 -4.784 4.595 1.197 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.380 4.948 -0.333 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.643 3.475 2.257 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.295 3.916 1.872 1.00 0.00 H new ATOM 448 N GLY A 32 -6.690 7.271 0.708 1.00 0.00 N ATOM 449 CA GLY A 32 -6.810 8.603 1.374 1.00 0.00 C ATOM 450 C GLY A 32 -7.970 9.384 0.757 1.00 0.00 C ATOM 451 O GLY A 32 -8.742 10.016 1.455 1.00 0.00 O ATOM 0 H GLY A 32 -6.377 7.303 -0.262 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.975 8.472 2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.881 9.162 1.261 1.00 0.00 H new ATOM 455 N THR A 33 -8.095 9.346 -0.547 1.00 0.00 N ATOM 456 CA THR A 33 -9.202 10.088 -1.225 1.00 0.00 C ATOM 457 C THR A 33 -10.564 9.692 -0.636 1.00 0.00 C ATOM 458 O THR A 33 -11.461 10.506 -0.522 1.00 0.00 O ATOM 459 CB THR A 33 -9.113 9.672 -2.700 1.00 0.00 C ATOM 460 OG1 THR A 33 -7.807 9.944 -3.195 1.00 0.00 O ATOM 461 CG2 THR A 33 -10.142 10.451 -3.521 1.00 0.00 C ATOM 0 H THR A 33 -7.476 8.831 -1.173 1.00 0.00 H new ATOM 0 HA THR A 33 -9.109 11.166 -1.095 1.00 0.00 H new ATOM 0 HB THR A 33 -9.319 8.605 -2.784 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.752 9.676 -4.136 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.075 10.152 -4.567 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.143 10.238 -3.146 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.942 11.519 -3.435 1.00 0.00 H new ATOM 469 N PHE A 34 -10.717 8.448 -0.265 1.00 0.00 N ATOM 470 CA PHE A 34 -12.015 7.978 0.316 1.00 0.00 C ATOM 471 C PHE A 34 -11.768 7.005 1.481 1.00 0.00 C ATOM 472 O PHE A 34 -12.712 6.732 2.204 1.00 0.00 O ATOM 473 CB PHE A 34 -12.739 7.267 -0.838 1.00 0.00 C ATOM 474 CG PHE A 34 -11.783 6.336 -1.558 1.00 0.00 C ATOM 475 CD1 PHE A 34 -11.514 5.063 -1.037 1.00 0.00 C ATOM 476 CD2 PHE A 34 -11.160 6.752 -2.743 1.00 0.00 C ATOM 477 CE1 PHE A 34 -10.623 4.210 -1.698 1.00 0.00 C ATOM 478 CE2 PHE A 34 -10.270 5.897 -3.404 1.00 0.00 C ATOM 479 CZ PHE A 34 -10.001 4.626 -2.882 1.00 0.00 C ATOM 480 OXT PHE A 34 -10.642 6.551 1.632 1.00 0.00 O ATOM 0 H PHE A 34 -9.995 7.731 -0.339 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.602 8.803 0.719 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -13.588 6.702 -0.452 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -13.137 8.003 -1.536 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -11.994 4.740 -0.125 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -11.367 7.732 -3.146 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.415 3.230 -1.295 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -9.791 6.218 -4.317 1.00 0.00 H new ATOM 0 HZ PHE A 34 -9.314 3.967 -3.392 1.00 0.00 H new