USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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 Set 1.1: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 TYR OH : rot 130:sc= -0.263 USER MOD Single : A 1 GLU N :NH3+ 141:sc= 0.0249 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -120:sc= -0.109 (180deg=-1.77) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0109 USER MOD Single : A 18 HIS : no HD1:sc= -0.531 X(o=-0.53,f=-0.41) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0321 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.026 3.779 3.061 1.00 0.00 N ATOM 2 CA GLU A 1 11.893 4.647 3.508 1.00 0.00 C ATOM 3 C GLU A 1 10.556 3.911 3.339 1.00 0.00 C ATOM 4 O GLU A 1 10.516 2.764 2.933 1.00 0.00 O ATOM 5 CB GLU A 1 11.950 5.881 2.602 1.00 0.00 C ATOM 6 CG GLU A 1 12.651 7.028 3.339 1.00 0.00 C ATOM 7 CD GLU A 1 11.872 8.328 3.127 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.812 8.465 3.716 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.348 9.168 2.382 1.00 0.00 O ATOM 0 H1 GLU A 1 13.730 4.358 2.560 1.00 0.00 H new ATOM 0 H2 GLU A 1 13.470 3.334 3.889 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.667 3.041 2.423 1.00 0.00 H new ATOM 0 HA GLU A 1 11.973 4.915 4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.486 5.645 1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.942 6.181 2.316 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.718 6.802 4.403 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.671 7.140 2.972 1.00 0.00 H new ATOM 18 N CYS A 2 9.463 4.565 3.651 1.00 0.00 N ATOM 19 CA CYS A 2 8.123 3.908 3.512 1.00 0.00 C ATOM 20 C CYS A 2 7.794 3.653 2.033 1.00 0.00 C ATOM 21 O CYS A 2 8.437 4.182 1.143 1.00 0.00 O ATOM 22 CB CYS A 2 7.125 4.893 4.128 1.00 0.00 C ATOM 23 SG CYS A 2 7.094 6.424 3.161 1.00 0.00 S ATOM 0 H CYS A 2 9.440 5.525 3.996 1.00 0.00 H new ATOM 0 HA CYS A 2 8.093 2.938 4.008 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.130 4.448 4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.404 5.109 5.159 1.00 0.00 H new ATOM 28 N ARG A 3 6.801 2.841 1.768 1.00 0.00 N ATOM 29 CA ARG A 3 6.429 2.540 0.351 1.00 0.00 C ATOM 30 C ARG A 3 5.190 3.341 -0.067 1.00 0.00 C ATOM 31 O ARG A 3 4.304 3.592 0.730 1.00 0.00 O ATOM 32 CB ARG A 3 6.130 1.037 0.328 1.00 0.00 C ATOM 33 CG ARG A 3 6.974 0.363 -0.757 1.00 0.00 C ATOM 34 CD ARG A 3 8.364 0.039 -0.199 1.00 0.00 C ATOM 35 NE ARG A 3 8.215 -1.285 0.470 1.00 0.00 N ATOM 36 CZ ARG A 3 9.170 -2.172 0.383 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.402 -2.774 -0.756 1.00 0.00 N ATOM 38 NH2 ARG A 3 9.891 -2.459 1.436 1.00 0.00 N ATOM 0 H ARG A 3 6.231 2.373 2.473 1.00 0.00 H new ATOM 0 HA ARG A 3 7.224 2.811 -0.344 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.351 0.597 1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.070 0.869 0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.486 -0.550 -1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.062 1.019 -1.623 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.108 -0.003 -0.994 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.693 0.802 0.506 1.00 0.00 H new ATOM 0 HE ARG A 3 7.367 -1.498 0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.837 -2.550 -1.575 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.148 -3.467 -0.824 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.707 -1.990 2.323 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.637 -3.151 1.370 1.00 0.00 H new ATOM 52 N LYS A 4 5.125 3.739 -1.313 1.00 0.00 N ATOM 53 CA LYS A 4 3.948 4.524 -1.800 1.00 0.00 C ATOM 54 C LYS A 4 3.034 3.641 -2.662 1.00 0.00 C ATOM 55 O LYS A 4 3.178 2.432 -2.693 1.00 0.00 O ATOM 56 CB LYS A 4 4.552 5.663 -2.629 1.00 0.00 C ATOM 57 CG LYS A 4 5.014 6.785 -1.693 1.00 0.00 C ATOM 58 CD LYS A 4 6.454 7.181 -2.031 1.00 0.00 C ATOM 59 CE LYS A 4 7.429 6.254 -1.298 1.00 0.00 C ATOM 60 NZ LYS A 4 8.787 6.760 -1.649 1.00 0.00 N ATOM 0 H LYS A 4 5.839 3.553 -2.017 1.00 0.00 H new ATOM 0 HA LYS A 4 3.332 4.899 -0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.394 5.294 -3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.814 6.044 -3.335 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.356 7.649 -1.793 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.951 6.455 -0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.616 7.118 -3.107 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.634 8.216 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.265 6.282 -0.221 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.301 5.219 -1.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.508 6.173 -1.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.918 6.715 -2.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.883 7.745 -1.330 1.00 0.00 H new ATOM 74 N MET A 5 2.089 4.240 -3.349 1.00 0.00 N ATOM 75 CA MET A 5 1.145 3.449 -4.208 1.00 0.00 C ATOM 76 C MET A 5 1.914 2.524 -5.161 1.00 0.00 C ATOM 77 O MET A 5 2.843 2.941 -5.829 1.00 0.00 O ATOM 78 CB MET A 5 0.352 4.493 -5.002 1.00 0.00 C ATOM 79 CG MET A 5 -1.097 4.520 -4.512 1.00 0.00 C ATOM 80 SD MET A 5 -1.990 3.094 -5.183 1.00 0.00 S ATOM 81 CE MET A 5 -3.633 3.850 -5.219 1.00 0.00 C ATOM 0 H MET A 5 1.929 5.247 -3.352 1.00 0.00 H new ATOM 0 HA MET A 5 0.497 2.809 -3.609 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.805 5.477 -4.882 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.382 4.256 -6.065 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.124 4.499 -3.423 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.581 5.445 -4.825 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.312 3.274 -4.591 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.571 4.872 -4.845 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.007 3.860 -6.243 1.00 0.00 H new ATOM 91 N PHE A 6 1.522 1.271 -5.224 1.00 0.00 N ATOM 92 CA PHE A 6 2.206 0.285 -6.125 1.00 0.00 C ATOM 93 C PHE A 6 3.708 0.221 -5.810 1.00 0.00 C ATOM 94 O PHE A 6 4.545 0.461 -6.661 1.00 0.00 O ATOM 95 CB PHE A 6 1.965 0.788 -7.559 1.00 0.00 C ATOM 96 CG PHE A 6 0.483 0.979 -7.804 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.419 -0.053 -7.509 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.011 2.190 -8.325 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.790 0.128 -7.739 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.358 2.370 -8.555 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.258 1.339 -8.261 1.00 0.00 C ATOM 0 H PHE A 6 0.748 0.885 -4.683 1.00 0.00 H new ATOM 0 HA PHE A 6 1.815 -0.723 -5.990 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.491 1.730 -7.715 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.370 0.074 -8.276 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.058 -0.987 -7.105 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.705 2.987 -8.550 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.485 -0.667 -7.513 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.720 3.304 -8.959 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.314 1.478 -8.437 1.00 0.00 H new ATOM 111 N GLY A 7 4.051 -0.106 -4.588 1.00 0.00 N ATOM 112 CA GLY A 7 5.491 -0.194 -4.201 1.00 0.00 C ATOM 113 C GLY A 7 5.867 -1.656 -3.947 1.00 0.00 C ATOM 114 O GLY A 7 6.817 -2.166 -4.510 1.00 0.00 O ATOM 0 H GLY A 7 3.391 -0.317 -3.839 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.116 0.221 -4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.674 0.400 -3.305 1.00 0.00 H new ATOM 118 N GLY A 8 5.129 -2.333 -3.101 1.00 0.00 N ATOM 119 CA GLY A 8 5.437 -3.763 -2.799 1.00 0.00 C ATOM 120 C GLY A 8 5.604 -3.932 -1.290 1.00 0.00 C ATOM 121 O GLY A 8 6.502 -3.369 -0.694 1.00 0.00 O ATOM 0 H GLY A 8 4.323 -1.953 -2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.635 -4.405 -3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.348 -4.068 -3.314 1.00 0.00 H new ATOM 125 N CYS A 9 4.742 -4.695 -0.666 1.00 0.00 N ATOM 126 CA CYS A 9 4.846 -4.892 0.814 1.00 0.00 C ATOM 127 C CYS A 9 4.253 -6.246 1.225 1.00 0.00 C ATOM 128 O CYS A 9 3.905 -7.064 0.393 1.00 0.00 O ATOM 129 CB CYS A 9 4.035 -3.743 1.423 1.00 0.00 C ATOM 130 SG CYS A 9 2.394 -3.679 0.657 1.00 0.00 S ATOM 0 H CYS A 9 3.972 -5.190 -1.116 1.00 0.00 H new ATOM 0 HA CYS A 9 5.882 -4.891 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.939 -3.884 2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.555 -2.797 1.270 1.00 0.00 H new ATOM 135 N SER A 10 4.136 -6.482 2.510 1.00 0.00 N ATOM 136 CA SER A 10 3.565 -7.775 2.997 1.00 0.00 C ATOM 137 C SER A 10 2.500 -7.510 4.069 1.00 0.00 C ATOM 138 O SER A 10 1.387 -7.995 3.977 1.00 0.00 O ATOM 139 CB SER A 10 4.751 -8.540 3.586 1.00 0.00 C ATOM 140 OG SER A 10 5.478 -9.160 2.532 1.00 0.00 O ATOM 0 H SER A 10 4.413 -5.831 3.245 1.00 0.00 H new ATOM 0 HA SER A 10 3.079 -8.339 2.201 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.399 -7.860 4.140 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.399 -9.292 4.293 1.00 0.00 H new ATOM 0 HG SER A 10 6.240 -9.650 2.905 1.00 0.00 H new ATOM 146 N VAL A 11 2.831 -6.740 5.078 1.00 0.00 N ATOM 147 CA VAL A 11 1.837 -6.435 6.154 1.00 0.00 C ATOM 148 C VAL A 11 1.194 -5.068 5.896 1.00 0.00 C ATOM 149 O VAL A 11 1.725 -4.252 5.165 1.00 0.00 O ATOM 150 CB VAL A 11 2.632 -6.407 7.469 1.00 0.00 C ATOM 151 CG1 VAL A 11 1.663 -6.469 8.654 1.00 0.00 C ATOM 152 CG2 VAL A 11 3.588 -7.605 7.532 1.00 0.00 C ATOM 0 H VAL A 11 3.747 -6.310 5.202 1.00 0.00 H new ATOM 0 HA VAL A 11 1.038 -7.176 6.187 1.00 0.00 H new ATOM 0 HB VAL A 11 3.211 -5.484 7.514 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.227 -6.449 9.587 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.990 -5.612 8.619 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.082 -7.390 8.601 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.147 -7.576 8.468 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.015 -8.531 7.480 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.283 -7.561 6.693 1.00 0.00 H new ATOM 162 N ASP A 12 0.057 -4.816 6.491 1.00 0.00 N ATOM 163 CA ASP A 12 -0.631 -3.507 6.291 1.00 0.00 C ATOM 164 C ASP A 12 0.233 -2.357 6.826 1.00 0.00 C ATOM 165 O ASP A 12 0.224 -1.265 6.291 1.00 0.00 O ATOM 166 CB ASP A 12 -1.946 -3.613 7.072 1.00 0.00 C ATOM 167 CG ASP A 12 -2.959 -4.424 6.257 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.923 -5.640 6.342 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.752 -3.813 5.561 1.00 0.00 O ATOM 0 H ASP A 12 -0.427 -5.466 7.111 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.808 -3.298 5.236 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.772 -4.092 8.036 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.341 -2.618 7.277 1.00 0.00 H new ATOM 174 N SER A 13 0.987 -2.602 7.873 1.00 0.00 N ATOM 175 CA SER A 13 1.867 -1.536 8.444 1.00 0.00 C ATOM 176 C SER A 13 3.257 -1.581 7.783 1.00 0.00 C ATOM 177 O SER A 13 4.273 -1.466 8.444 1.00 0.00 O ATOM 178 CB SER A 13 1.963 -1.865 9.940 1.00 0.00 C ATOM 179 OG SER A 13 2.501 -3.173 10.107 1.00 0.00 O ATOM 0 H SER A 13 1.029 -3.499 8.357 1.00 0.00 H new ATOM 0 HA SER A 13 1.472 -0.535 8.273 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.595 -1.134 10.444 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.977 -1.805 10.400 1.00 0.00 H new ATOM 0 HG SER A 13 2.564 -3.381 11.063 1.00 0.00 H new ATOM 185 N ASP A 14 3.307 -1.751 6.482 1.00 0.00 N ATOM 186 CA ASP A 14 4.625 -1.808 5.775 1.00 0.00 C ATOM 187 C ASP A 14 4.731 -0.703 4.707 1.00 0.00 C ATOM 188 O ASP A 14 5.667 -0.680 3.929 1.00 0.00 O ATOM 189 CB ASP A 14 4.649 -3.190 5.114 1.00 0.00 C ATOM 190 CG ASP A 14 6.046 -3.802 5.241 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.914 -3.418 4.474 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.223 -4.649 6.100 1.00 0.00 O ATOM 0 H ASP A 14 2.490 -1.853 5.880 1.00 0.00 H new ATOM 0 HA ASP A 14 5.460 -1.654 6.459 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.913 -3.841 5.585 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.373 -3.105 4.063 1.00 0.00 H new ATOM 197 N CYS A 15 3.786 0.210 4.659 1.00 0.00 N ATOM 198 CA CYS A 15 3.840 1.305 3.640 1.00 0.00 C ATOM 199 C CYS A 15 3.805 2.675 4.328 1.00 0.00 C ATOM 200 O CYS A 15 3.822 2.771 5.542 1.00 0.00 O ATOM 201 CB CYS A 15 2.590 1.109 2.774 1.00 0.00 C ATOM 202 SG CYS A 15 2.509 -0.605 2.190 1.00 0.00 S ATOM 0 H CYS A 15 2.980 0.242 5.283 1.00 0.00 H new ATOM 0 HA CYS A 15 4.755 1.269 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.696 1.349 3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.615 1.791 1.924 1.00 0.00 H new ATOM 207 N CYS A 16 3.754 3.736 3.559 1.00 0.00 N ATOM 208 CA CYS A 16 3.712 5.106 4.160 1.00 0.00 C ATOM 209 C CYS A 16 2.299 5.418 4.669 1.00 0.00 C ATOM 210 O CYS A 16 1.436 4.558 4.695 1.00 0.00 O ATOM 211 CB CYS A 16 4.099 6.055 3.020 1.00 0.00 C ATOM 212 SG CYS A 16 5.313 7.257 3.618 1.00 0.00 S ATOM 0 H CYS A 16 3.740 3.712 2.539 1.00 0.00 H new ATOM 0 HA CYS A 16 4.384 5.203 5.013 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.513 5.488 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.215 6.571 2.647 1.00 0.00 H new ATOM 217 N ALA A 17 2.056 6.637 5.077 1.00 0.00 N ATOM 218 CA ALA A 17 0.705 7.002 5.586 1.00 0.00 C ATOM 219 C ALA A 17 -0.338 6.904 4.466 1.00 0.00 C ATOM 220 O ALA A 17 -0.033 7.086 3.302 1.00 0.00 O ATOM 221 CB ALA A 17 0.826 8.448 6.070 1.00 0.00 C ATOM 0 H ALA A 17 2.738 7.395 5.079 1.00 0.00 H new ATOM 0 HA ALA A 17 0.382 6.331 6.382 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.135 8.783 6.459 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.577 8.506 6.858 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.123 9.087 5.238 1.00 0.00 H new ATOM 227 N HIS A 18 -1.569 6.622 4.824 1.00 0.00 N ATOM 228 CA HIS A 18 -2.672 6.512 3.809 1.00 0.00 C ATOM 229 C HIS A 18 -2.410 5.353 2.829 1.00 0.00 C ATOM 230 O HIS A 18 -2.932 5.340 1.731 1.00 0.00 O ATOM 231 CB HIS A 18 -2.704 7.858 3.059 1.00 0.00 C ATOM 232 CG HIS A 18 -2.466 9.004 4.013 1.00 0.00 C ATOM 233 ND1 HIS A 18 -1.603 10.046 3.710 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.958 9.280 5.266 1.00 0.00 C ATOM 235 CE1 HIS A 18 -1.603 10.891 4.756 1.00 0.00 C ATOM 236 NE2 HIS A 18 -2.411 10.471 5.733 1.00 0.00 N ATOM 0 H HIS A 18 -1.862 6.461 5.788 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.626 6.302 4.293 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.943 7.864 2.278 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.668 7.983 2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.663 8.665 5.807 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.020 11.799 4.801 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.589 10.926 6.629 1.00 0.00 H new ATOM 244 N LEU A 19 -1.617 4.382 3.220 1.00 0.00 N ATOM 245 CA LEU A 19 -1.331 3.223 2.318 1.00 0.00 C ATOM 246 C LEU A 19 -1.619 1.907 3.048 1.00 0.00 C ATOM 247 O LEU A 19 -1.185 1.702 4.166 1.00 0.00 O ATOM 248 CB LEU A 19 0.158 3.333 1.978 1.00 0.00 C ATOM 249 CG LEU A 19 0.337 4.286 0.796 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.425 5.314 1.118 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.738 3.491 -0.446 1.00 0.00 C ATOM 0 H LEU A 19 -1.155 4.344 4.128 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.951 3.236 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.714 3.698 2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.560 2.350 1.732 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.603 4.805 0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.548 5.990 0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.136 5.885 2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.366 4.799 1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.865 4.171 -1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.676 2.969 -0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.041 2.765 -0.681 1.00 0.00 H new ATOM 263 N GLY A 20 -2.347 1.018 2.422 1.00 0.00 N ATOM 264 CA GLY A 20 -2.667 -0.287 3.072 1.00 0.00 C ATOM 265 C GLY A 20 -2.203 -1.428 2.168 1.00 0.00 C ATOM 266 O GLY A 20 -2.642 -1.550 1.040 1.00 0.00 O ATOM 0 H GLY A 20 -2.734 1.141 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.175 -0.353 4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.739 -0.363 3.252 1.00 0.00 H new ATOM 270 N CYS A 21 -1.315 -2.261 2.652 1.00 0.00 N ATOM 271 CA CYS A 21 -0.815 -3.398 1.819 1.00 0.00 C ATOM 272 C CYS A 21 -1.967 -4.339 1.455 1.00 0.00 C ATOM 273 O CYS A 21 -2.726 -4.764 2.306 1.00 0.00 O ATOM 274 CB CYS A 21 0.210 -4.122 2.694 1.00 0.00 C ATOM 275 SG CYS A 21 1.325 -5.080 1.643 1.00 0.00 S ATOM 0 H CYS A 21 -0.915 -2.203 3.588 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.377 -3.054 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.777 -3.400 3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.298 -4.780 3.400 1.00 0.00 H new ATOM 280 N LYS A 22 -2.101 -4.665 0.193 1.00 0.00 N ATOM 281 CA LYS A 22 -3.206 -5.579 -0.237 1.00 0.00 C ATOM 282 C LYS A 22 -2.953 -7.004 0.278 1.00 0.00 C ATOM 283 O LYS A 22 -1.906 -7.572 0.033 1.00 0.00 O ATOM 284 CB LYS A 22 -3.183 -5.550 -1.769 1.00 0.00 C ATOM 285 CG LYS A 22 -4.203 -4.526 -2.276 1.00 0.00 C ATOM 286 CD LYS A 22 -5.597 -5.162 -2.303 1.00 0.00 C ATOM 287 CE LYS A 22 -6.640 -4.133 -1.856 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.063 -3.436 -3.105 1.00 0.00 N ATOM 0 H LYS A 22 -1.493 -4.338 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.172 -5.265 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.185 -5.291 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.416 -6.538 -2.166 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.205 -3.648 -1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.927 -4.186 -3.274 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.827 -5.515 -3.308 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.624 -6.031 -1.646 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.487 -4.617 -1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.217 -3.431 -1.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.778 -2.716 -2.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.238 -2.978 -3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.468 -4.127 -3.768 1.00 0.00 H new ATOM 302 N PRO A 23 -3.930 -7.540 0.979 1.00 0.00 N ATOM 303 CA PRO A 23 -3.811 -8.916 1.531 1.00 0.00 C ATOM 304 C PRO A 23 -3.856 -9.959 0.405 1.00 0.00 C ATOM 305 O PRO A 23 -3.083 -10.897 0.392 1.00 0.00 O ATOM 306 CB PRO A 23 -5.024 -9.042 2.453 1.00 0.00 C ATOM 307 CG PRO A 23 -6.015 -8.056 1.923 1.00 0.00 C ATOM 308 CD PRO A 23 -5.224 -6.925 1.317 1.00 0.00 C ATOM 0 HA PRO A 23 -2.870 -9.086 2.054 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.428 -10.054 2.438 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.759 -8.819 3.487 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.660 -8.520 1.177 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.662 -7.691 2.721 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.717 -6.521 0.433 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.103 -6.100 2.020 1.00 0.00 H new ATOM 316 N THR A 24 -4.747 -9.793 -0.545 1.00 0.00 N ATOM 317 CA THR A 24 -4.833 -10.768 -1.679 1.00 0.00 C ATOM 318 C THR A 24 -3.646 -10.568 -2.631 1.00 0.00 C ATOM 319 O THR A 24 -3.108 -11.517 -3.170 1.00 0.00 O ATOM 320 CB THR A 24 -6.156 -10.456 -2.396 1.00 0.00 C ATOM 321 OG1 THR A 24 -6.247 -9.055 -2.653 1.00 0.00 O ATOM 322 CG2 THR A 24 -7.335 -10.911 -1.527 1.00 0.00 C ATOM 0 H THR A 24 -5.417 -9.025 -0.584 1.00 0.00 H new ATOM 0 HA THR A 24 -4.801 -11.801 -1.333 1.00 0.00 H new ATOM 0 HB THR A 24 -6.188 -10.992 -3.345 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.091 -8.861 -3.112 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.271 -10.688 -2.039 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.264 -11.984 -1.351 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.308 -10.384 -0.573 1.00 0.00 H new ATOM 330 N LEU A 25 -3.234 -9.338 -2.836 1.00 0.00 N ATOM 331 CA LEU A 25 -2.080 -9.065 -3.745 1.00 0.00 C ATOM 332 C LEU A 25 -0.804 -8.842 -2.912 1.00 0.00 C ATOM 333 O LEU A 25 -0.606 -9.487 -1.900 1.00 0.00 O ATOM 334 CB LEU A 25 -2.479 -7.804 -4.519 1.00 0.00 C ATOM 335 CG LEU A 25 -3.679 -8.112 -5.424 1.00 0.00 C ATOM 336 CD1 LEU A 25 -4.767 -7.056 -5.213 1.00 0.00 C ATOM 337 CD2 LEU A 25 -3.231 -8.099 -6.889 1.00 0.00 C ATOM 0 H LEU A 25 -3.651 -8.510 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.865 -9.891 -4.423 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.731 -7.003 -3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.639 -7.453 -5.119 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.077 -9.095 -5.174 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.618 -7.277 -5.857 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.088 -7.067 -4.171 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.371 -6.071 -5.460 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.083 -8.318 -7.532 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.831 -7.116 -7.138 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.459 -8.854 -7.040 1.00 0.00 H new ATOM 349 N LYS A 26 0.067 -7.945 -3.324 1.00 0.00 N ATOM 350 CA LYS A 26 1.325 -7.711 -2.544 1.00 0.00 C ATOM 351 C LYS A 26 1.895 -6.308 -2.813 1.00 0.00 C ATOM 352 O LYS A 26 3.060 -6.150 -3.131 1.00 0.00 O ATOM 353 CB LYS A 26 2.301 -8.801 -3.010 1.00 0.00 C ATOM 354 CG LYS A 26 2.334 -8.864 -4.543 1.00 0.00 C ATOM 355 CD LYS A 26 3.760 -8.620 -5.034 1.00 0.00 C ATOM 356 CE LYS A 26 3.735 -8.270 -6.526 1.00 0.00 C ATOM 357 NZ LYS A 26 4.177 -6.848 -6.602 1.00 0.00 N ATOM 0 H LYS A 26 -0.040 -7.370 -4.160 1.00 0.00 H new ATOM 0 HA LYS A 26 1.146 -7.761 -1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.300 -8.593 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.999 -9.767 -2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.982 -9.837 -4.885 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.661 -8.116 -4.963 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.217 -7.809 -4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.370 -9.508 -4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.401 -8.920 -7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.736 -8.394 -6.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.184 -6.539 -7.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.521 -6.251 -6.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.134 -6.760 -6.205 1.00 0.00 H new ATOM 371 N TYR A 27 1.085 -5.287 -2.667 1.00 0.00 N ATOM 372 CA TYR A 27 1.578 -3.888 -2.891 1.00 0.00 C ATOM 373 C TYR A 27 0.792 -2.905 -2.011 1.00 0.00 C ATOM 374 O TYR A 27 -0.266 -3.227 -1.503 1.00 0.00 O ATOM 375 CB TYR A 27 1.361 -3.596 -4.384 1.00 0.00 C ATOM 376 CG TYR A 27 -0.113 -3.621 -4.726 1.00 0.00 C ATOM 377 CD1 TYR A 27 -0.908 -2.491 -4.491 1.00 0.00 C ATOM 378 CD2 TYR A 27 -0.681 -4.770 -5.286 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.268 -2.513 -4.814 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.042 -4.792 -5.607 1.00 0.00 C ATOM 381 CZ TYR A 27 -2.836 -3.664 -5.373 1.00 0.00 C ATOM 382 OH TYR A 27 -4.178 -3.687 -5.691 1.00 0.00 O ATOM 0 H TYR A 27 0.103 -5.361 -2.402 1.00 0.00 H new ATOM 0 HA TYR A 27 2.629 -3.778 -2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.781 -2.622 -4.634 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.891 -4.335 -4.985 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.470 -1.603 -4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.069 -5.640 -5.471 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.880 -1.642 -4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.481 -5.681 -6.036 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.291 -4.009 -6.610 1.00 0.00 H new ATOM 392 N CYS A 28 1.302 -1.712 -1.821 1.00 0.00 N ATOM 393 CA CYS A 28 0.579 -0.719 -0.966 1.00 0.00 C ATOM 394 C CYS A 28 -0.546 -0.056 -1.765 1.00 0.00 C ATOM 395 O CYS A 28 -0.323 0.503 -2.823 1.00 0.00 O ATOM 396 CB CYS A 28 1.622 0.325 -0.551 1.00 0.00 C ATOM 397 SG CYS A 28 3.029 -0.495 0.241 1.00 0.00 S ATOM 0 H CYS A 28 2.182 -1.384 -2.218 1.00 0.00 H new ATOM 0 HA CYS A 28 0.126 -1.195 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.959 0.883 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.176 1.045 0.135 1.00 0.00 H new ATOM 402 N ALA A 29 -1.750 -0.111 -1.259 1.00 0.00 N ATOM 403 CA ALA A 29 -2.898 0.518 -1.973 1.00 0.00 C ATOM 404 C ALA A 29 -3.411 1.714 -1.170 1.00 0.00 C ATOM 405 O ALA A 29 -3.892 1.566 -0.060 1.00 0.00 O ATOM 406 CB ALA A 29 -3.964 -0.577 -2.060 1.00 0.00 C ATOM 0 H ALA A 29 -1.988 -0.567 -0.378 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.625 0.888 -2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.843 -0.189 -2.575 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.567 -1.429 -2.612 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.242 -0.894 -1.055 1.00 0.00 H new ATOM 412 N TRP A 30 -3.304 2.900 -1.718 1.00 0.00 N ATOM 413 CA TRP A 30 -3.776 4.115 -0.986 1.00 0.00 C ATOM 414 C TRP A 30 -5.260 3.984 -0.624 1.00 0.00 C ATOM 415 O TRP A 30 -6.097 3.733 -1.471 1.00 0.00 O ATOM 416 CB TRP A 30 -3.561 5.284 -1.953 1.00 0.00 C ATOM 417 CG TRP A 30 -3.566 6.570 -1.187 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.641 7.093 -0.553 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.468 7.500 -0.965 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.272 8.283 0.046 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.942 8.579 -0.181 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.120 7.515 -1.365 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.108 9.632 0.194 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.278 8.574 -0.989 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.772 9.631 -0.211 1.00 0.00 C ATOM 0 H TRP A 30 -2.910 3.078 -2.642 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.235 4.258 -0.051 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.614 5.165 -2.480 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.347 5.295 -2.708 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.627 6.653 -0.520 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.905 8.871 0.589 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.730 6.707 -1.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.493 10.443 0.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.756 8.574 -1.301 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.120 10.443 0.074 1.00 0.00 H new ATOM 436 N ASP A 31 -5.585 4.156 0.631 1.00 0.00 N ATOM 437 CA ASP A 31 -7.009 4.050 1.067 1.00 0.00 C ATOM 438 C ASP A 31 -7.354 5.214 2.005 1.00 0.00 C ATOM 439 O ASP A 31 -7.398 5.064 3.213 1.00 0.00 O ATOM 440 CB ASP A 31 -7.098 2.704 1.797 1.00 0.00 C ATOM 441 CG ASP A 31 -8.118 1.807 1.092 1.00 0.00 C ATOM 442 OD1 ASP A 31 -7.763 1.213 0.087 1.00 0.00 O ATOM 443 OD2 ASP A 31 -9.238 1.728 1.570 1.00 0.00 O ATOM 0 H ASP A 31 -4.921 4.366 1.376 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.711 4.100 0.235 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.121 2.221 1.811 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.391 2.860 2.835 1.00 0.00 H new ATOM 448 N GLY A 32 -7.594 6.378 1.452 1.00 0.00 N ATOM 449 CA GLY A 32 -7.932 7.563 2.296 1.00 0.00 C ATOM 450 C GLY A 32 -9.452 7.718 2.383 1.00 0.00 C ATOM 451 O GLY A 32 -10.052 7.446 3.406 1.00 0.00 O ATOM 0 H GLY A 32 -7.570 6.557 0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.511 7.442 3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.489 8.463 1.870 1.00 0.00 H new ATOM 455 N THR A 33 -10.077 8.155 1.318 1.00 0.00 N ATOM 456 CA THR A 33 -11.563 8.333 1.332 1.00 0.00 C ATOM 457 C THR A 33 -12.236 7.257 0.466 1.00 0.00 C ATOM 458 O THR A 33 -12.635 6.221 0.965 1.00 0.00 O ATOM 459 CB THR A 33 -11.813 9.741 0.766 1.00 0.00 C ATOM 460 OG1 THR A 33 -10.973 9.964 -0.363 1.00 0.00 O ATOM 461 CG2 THR A 33 -11.512 10.787 1.842 1.00 0.00 C ATOM 0 H THR A 33 -9.622 8.397 0.438 1.00 0.00 H new ATOM 0 HA THR A 33 -11.981 8.231 2.334 1.00 0.00 H new ATOM 0 HB THR A 33 -12.856 9.824 0.460 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.137 10.861 -0.721 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.690 11.784 1.440 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.161 10.622 2.702 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.471 10.701 2.152 1.00 0.00 H new ATOM 469 N PHE A 34 -12.362 7.494 -0.824 1.00 0.00 N ATOM 470 CA PHE A 34 -13.007 6.494 -1.740 1.00 0.00 C ATOM 471 C PHE A 34 -14.367 6.035 -1.175 1.00 0.00 C ATOM 472 O PHE A 34 -14.533 4.847 -0.942 1.00 0.00 O ATOM 473 CB PHE A 34 -12.009 5.329 -1.833 1.00 0.00 C ATOM 474 CG PHE A 34 -10.869 5.710 -2.749 1.00 0.00 C ATOM 475 CD1 PHE A 34 -11.113 5.968 -4.105 1.00 0.00 C ATOM 476 CD2 PHE A 34 -9.567 5.805 -2.243 1.00 0.00 C ATOM 477 CE1 PHE A 34 -10.056 6.323 -4.951 1.00 0.00 C ATOM 478 CE2 PHE A 34 -8.510 6.160 -3.090 1.00 0.00 C ATOM 479 CZ PHE A 34 -8.754 6.418 -4.444 1.00 0.00 C ATOM 480 OXT PHE A 34 -15.221 6.887 -0.990 1.00 0.00 O ATOM 0 H PHE A 34 -12.042 8.346 -1.284 1.00 0.00 H new ATOM 0 HA PHE A 34 -13.219 6.913 -2.724 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -11.626 5.085 -0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -12.510 4.437 -2.210 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.117 5.893 -4.497 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -9.378 5.604 -1.199 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.245 6.524 -5.995 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -7.506 6.235 -2.699 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.938 6.690 -5.098 1.00 0.00 H new