USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 186 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 GLY N :NH3+ -108:sc= 0.105 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.08 K(o=-0.08,f=-3.3!) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00247 USER MOD Single : A 24 ASN : amide:sc= -1.26 K(o=-1.3,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.046 0.442 11.335 1.00 0.00 N ATOM 2 CA GLY A 1 6.790 0.081 10.616 1.00 0.00 C ATOM 3 C GLY A 1 6.695 0.830 9.281 1.00 0.00 C ATOM 4 O GLY A 1 7.436 1.762 9.035 1.00 0.00 O ATOM 0 H1 GLY A 1 8.707 -0.361 11.304 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.483 1.268 10.878 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.826 0.671 12.325 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.763 -0.994 10.438 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.927 0.323 11.237 1.00 0.00 H new ATOM 10 N CYS A 2 5.776 0.389 8.458 1.00 0.00 N ATOM 11 CA CYS A 2 5.573 1.027 7.119 1.00 0.00 C ATOM 12 C CYS A 2 4.961 2.440 7.271 1.00 0.00 C ATOM 13 O CYS A 2 4.011 2.593 8.014 1.00 0.00 O ATOM 14 CB CYS A 2 4.635 0.146 6.288 1.00 0.00 C ATOM 15 SG CYS A 2 4.157 0.749 4.650 1.00 0.00 S ATOM 0 H CYS A 2 5.152 -0.393 8.658 1.00 0.00 H new ATOM 0 HA CYS A 2 6.538 1.124 6.621 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.110 -0.827 6.163 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.725 -0.015 6.866 1.00 0.00 H new ATOM 20 N PRO A 3 5.499 3.431 6.589 1.00 0.00 N ATOM 21 CA PRO A 3 4.842 4.764 6.485 1.00 0.00 C ATOM 22 C PRO A 3 3.507 4.646 5.737 1.00 0.00 C ATOM 23 O PRO A 3 3.373 3.808 4.867 1.00 0.00 O ATOM 24 CB PRO A 3 5.833 5.673 5.748 1.00 0.00 C ATOM 25 CG PRO A 3 7.061 4.795 5.370 1.00 0.00 C ATOM 26 CD PRO A 3 6.794 3.355 5.860 1.00 0.00 C ATOM 0 HA PRO A 3 4.605 5.178 7.465 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.375 6.100 4.856 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.136 6.507 6.381 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.219 4.806 4.292 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.967 5.191 5.829 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.736 2.658 5.024 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.594 3.005 6.512 1.00 0.00 H new ATOM 34 N ARG A 4 2.579 5.492 6.109 1.00 0.00 N ATOM 35 CA ARG A 4 1.216 5.523 5.495 1.00 0.00 C ATOM 36 C ARG A 4 1.217 5.533 3.956 1.00 0.00 C ATOM 37 O ARG A 4 1.184 6.575 3.330 1.00 0.00 O ATOM 38 CB ARG A 4 0.468 6.775 6.018 1.00 0.00 C ATOM 39 CG ARG A 4 0.211 6.664 7.535 1.00 0.00 C ATOM 40 CD ARG A 4 -0.815 5.538 7.839 1.00 0.00 C ATOM 41 NE ARG A 4 -1.815 6.037 8.836 1.00 0.00 N ATOM 42 CZ ARG A 4 -1.418 6.519 9.984 1.00 0.00 C ATOM 43 NH1 ARG A 4 -0.632 5.797 10.735 1.00 0.00 N ATOM 44 NH2 ARG A 4 -1.819 7.707 10.340 1.00 0.00 N ATOM 0 H ARG A 4 2.717 6.189 6.841 1.00 0.00 H new ATOM 0 HA ARG A 4 0.716 4.600 5.788 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.055 7.669 5.808 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.480 6.885 5.491 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.148 6.458 8.053 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.162 7.615 7.916 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.319 5.232 6.922 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.303 4.659 8.229 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.811 6.000 8.618 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.337 4.872 10.423 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.313 6.158 11.634 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.432 8.244 9.726 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.520 8.100 11.232 1.00 0.00 H new ATOM 58 N LEU A 5 1.262 4.351 3.399 1.00 0.00 N ATOM 59 CA LEU A 5 1.266 4.183 1.931 1.00 0.00 C ATOM 60 C LEU A 5 -0.143 4.496 1.411 1.00 0.00 C ATOM 61 O LEU A 5 -1.078 3.767 1.684 1.00 0.00 O ATOM 62 CB LEU A 5 1.675 2.724 1.596 1.00 0.00 C ATOM 63 CG LEU A 5 2.957 2.710 0.725 1.00 0.00 C ATOM 64 CD1 LEU A 5 4.190 3.052 1.594 1.00 0.00 C ATOM 65 CD2 LEU A 5 3.139 1.304 0.115 1.00 0.00 C ATOM 0 H LEU A 5 1.297 3.476 3.923 1.00 0.00 H new ATOM 0 HA LEU A 5 1.978 4.857 1.456 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.847 2.167 2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.863 2.224 1.068 1.00 0.00 H new ATOM 0 HG LEU A 5 2.861 3.451 -0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.087 3.040 0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.064 4.043 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.290 2.315 2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.039 1.288 -0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.232 0.570 0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.274 1.061 -0.502 1.00 0.00 H new ATOM 77 N LEU A 6 -0.241 5.583 0.685 1.00 0.00 N ATOM 78 CA LEU A 6 -1.529 6.032 0.105 1.00 0.00 C ATOM 79 C LEU A 6 -1.857 5.242 -1.181 1.00 0.00 C ATOM 80 O LEU A 6 -1.987 5.800 -2.254 1.00 0.00 O ATOM 81 CB LEU A 6 -1.420 7.552 -0.182 1.00 0.00 C ATOM 82 CG LEU A 6 -1.204 8.348 1.148 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.279 8.772 1.265 1.00 0.00 C ATOM 84 CD2 LEU A 6 -2.082 9.621 1.136 1.00 0.00 C ATOM 0 H LEU A 6 0.549 6.191 0.468 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.343 5.846 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.591 7.741 -0.864 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.326 7.900 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.477 7.713 1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.427 9.326 2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.912 7.885 1.268 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.545 9.404 0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.932 10.175 2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.803 10.247 0.289 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.131 9.339 1.048 1.00 0.00 H new ATOM 96 N MET A 7 -1.981 3.950 -1.015 1.00 0.00 N ATOM 97 CA MET A 7 -2.295 3.032 -2.152 1.00 0.00 C ATOM 98 C MET A 7 -3.213 1.922 -1.640 1.00 0.00 C ATOM 99 O MET A 7 -3.060 1.456 -0.525 1.00 0.00 O ATOM 100 CB MET A 7 -0.990 2.415 -2.698 1.00 0.00 C ATOM 101 CG MET A 7 -0.279 3.400 -3.646 1.00 0.00 C ATOM 102 SD MET A 7 0.883 2.688 -4.837 1.00 0.00 S ATOM 103 CE MET A 7 -0.320 2.090 -6.052 1.00 0.00 C ATOM 0 H MET A 7 -1.875 3.481 -0.115 1.00 0.00 H new ATOM 0 HA MET A 7 -2.786 3.584 -2.953 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.329 2.157 -1.870 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.213 1.489 -3.228 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.041 3.948 -4.200 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.259 4.128 -3.039 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.205 1.611 -6.878 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.987 1.369 -5.579 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.903 2.930 -6.430 1.00 0.00 H new ATOM 113 N ARG A 8 -4.138 1.540 -2.485 1.00 0.00 N ATOM 114 CA ARG A 8 -5.108 0.461 -2.123 1.00 0.00 C ATOM 115 C ARG A 8 -4.440 -0.903 -2.326 1.00 0.00 C ATOM 116 O ARG A 8 -3.730 -1.113 -3.291 1.00 0.00 O ATOM 117 CB ARG A 8 -6.365 0.557 -3.021 1.00 0.00 C ATOM 118 CG ARG A 8 -6.798 2.034 -3.220 1.00 0.00 C ATOM 119 CD ARG A 8 -6.245 2.578 -4.559 1.00 0.00 C ATOM 120 NE ARG A 8 -5.570 3.885 -4.297 1.00 0.00 N ATOM 121 CZ ARG A 8 -5.491 4.774 -5.249 1.00 0.00 C ATOM 122 NH1 ARG A 8 -4.728 4.530 -6.278 1.00 0.00 N ATOM 123 NH2 ARG A 8 -6.177 5.876 -5.134 1.00 0.00 N ATOM 0 H ARG A 8 -4.264 1.933 -3.418 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.405 0.577 -1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.159 0.101 -3.990 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.182 -0.007 -2.570 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.886 2.106 -3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.432 2.642 -2.393 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.541 1.869 -4.994 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.054 2.707 -5.278 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.173 4.081 -3.378 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.205 3.656 -6.329 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.654 5.213 -7.032 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.761 6.030 -4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.130 6.585 -5.866 1.00 0.00 H new ATOM 137 N CYS A 9 -4.697 -1.780 -1.392 1.00 0.00 N ATOM 138 CA CYS A 9 -4.134 -3.161 -1.419 1.00 0.00 C ATOM 139 C CYS A 9 -5.247 -4.196 -1.208 1.00 0.00 C ATOM 140 O CYS A 9 -6.414 -3.859 -1.160 1.00 0.00 O ATOM 141 CB CYS A 9 -3.086 -3.257 -0.308 1.00 0.00 C ATOM 142 SG CYS A 9 -3.487 -2.465 1.270 1.00 0.00 S ATOM 0 H CYS A 9 -5.293 -1.589 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.676 -3.368 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.890 -4.312 -0.117 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.158 -2.822 -0.679 1.00 0.00 H new ATOM 147 N LYS A 10 -4.831 -5.432 -1.090 1.00 0.00 N ATOM 148 CA LYS A 10 -5.749 -6.573 -0.880 1.00 0.00 C ATOM 149 C LYS A 10 -5.118 -7.532 0.136 1.00 0.00 C ATOM 150 O LYS A 10 -5.803 -8.109 0.959 1.00 0.00 O ATOM 151 CB LYS A 10 -5.984 -7.307 -2.217 1.00 0.00 C ATOM 152 CG LYS A 10 -6.685 -6.373 -3.228 1.00 0.00 C ATOM 153 CD LYS A 10 -6.916 -7.129 -4.565 1.00 0.00 C ATOM 154 CE LYS A 10 -8.422 -7.354 -4.804 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.959 -8.344 -3.827 1.00 0.00 N ATOM 0 H LYS A 10 -3.847 -5.698 -1.134 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.707 -6.214 -0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.032 -7.646 -2.625 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.593 -8.195 -2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.638 -6.032 -2.823 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.076 -5.486 -3.401 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.492 -6.558 -5.391 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.398 -8.088 -4.542 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.958 -6.410 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.586 -7.710 -5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.975 -8.486 -3.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.459 -9.249 -3.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.819 -7.989 -2.860 1.00 0.00 H new ATOM 169 N GLN A 11 -3.819 -7.664 0.031 1.00 0.00 N ATOM 170 CA GLN A 11 -3.031 -8.561 0.941 1.00 0.00 C ATOM 171 C GLN A 11 -1.948 -7.748 1.668 1.00 0.00 C ATOM 172 O GLN A 11 -1.688 -6.612 1.325 1.00 0.00 O ATOM 173 CB GLN A 11 -2.343 -9.687 0.114 1.00 0.00 C ATOM 174 CG GLN A 11 -3.179 -10.130 -1.117 1.00 0.00 C ATOM 175 CD GLN A 11 -4.519 -10.744 -0.688 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.577 -10.279 -1.063 1.00 0.00 O ATOM 177 NE2 GLN A 11 -4.518 -11.788 0.093 1.00 0.00 N ATOM 0 H GLN A 11 -3.255 -7.176 -0.665 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.712 -9.003 1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.367 -9.339 -0.223 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.169 -10.549 0.758 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.360 -9.272 -1.764 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.614 -10.856 -1.701 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.634 -12.185 0.413 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.401 -12.208 0.384 1.00 0.00 H new ATOM 186 N ASP A 12 -1.344 -8.352 2.664 1.00 0.00 N ATOM 187 CA ASP A 12 -0.273 -7.667 3.440 1.00 0.00 C ATOM 188 C ASP A 12 0.842 -7.242 2.464 1.00 0.00 C ATOM 189 O ASP A 12 1.058 -6.070 2.222 1.00 0.00 O ATOM 190 CB ASP A 12 0.267 -8.651 4.504 1.00 0.00 C ATOM 191 CG ASP A 12 1.331 -7.954 5.372 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.455 -7.864 4.903 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.958 -7.550 6.461 1.00 0.00 O ATOM 0 H ASP A 12 -1.553 -9.302 2.972 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.655 -6.779 3.944 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.551 -9.006 5.131 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.698 -9.526 4.017 1.00 0.00 H new ATOM 198 N SER A 13 1.506 -8.239 1.932 1.00 0.00 N ATOM 199 CA SER A 13 2.619 -8.034 0.966 1.00 0.00 C ATOM 200 C SER A 13 2.190 -7.328 -0.338 1.00 0.00 C ATOM 201 O SER A 13 3.019 -7.079 -1.192 1.00 0.00 O ATOM 202 CB SER A 13 3.231 -9.413 0.645 1.00 0.00 C ATOM 203 OG SER A 13 2.144 -10.189 0.162 1.00 0.00 O ATOM 0 H SER A 13 1.311 -9.219 2.138 1.00 0.00 H new ATOM 0 HA SER A 13 3.346 -7.370 1.433 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.021 -9.331 -0.102 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.676 -9.864 1.532 1.00 0.00 H new ATOM 0 HG SER A 13 2.460 -11.088 -0.067 1.00 0.00 H new ATOM 209 N ASP A 14 0.917 -7.029 -0.457 1.00 0.00 N ATOM 210 CA ASP A 14 0.374 -6.339 -1.674 1.00 0.00 C ATOM 211 C ASP A 14 1.175 -5.053 -1.938 1.00 0.00 C ATOM 212 O ASP A 14 1.500 -4.728 -3.062 1.00 0.00 O ATOM 213 CB ASP A 14 -1.093 -6.022 -1.400 1.00 0.00 C ATOM 214 CG ASP A 14 -1.858 -5.567 -2.654 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.513 -4.514 -3.162 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.755 -6.306 -3.029 1.00 0.00 O ATOM 0 H ASP A 14 0.216 -7.239 0.254 1.00 0.00 H new ATOM 0 HA ASP A 14 0.459 -6.970 -2.559 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.578 -6.906 -0.987 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.154 -5.241 -0.642 1.00 0.00 H new ATOM 221 N CYS A 15 1.459 -4.373 -0.856 1.00 0.00 N ATOM 222 CA CYS A 15 2.228 -3.100 -0.886 1.00 0.00 C ATOM 223 C CYS A 15 3.718 -3.409 -0.684 1.00 0.00 C ATOM 224 O CYS A 15 4.142 -4.543 -0.821 1.00 0.00 O ATOM 225 CB CYS A 15 1.671 -2.225 0.233 1.00 0.00 C ATOM 226 SG CYS A 15 -0.073 -2.442 0.664 1.00 0.00 S ATOM 0 H CYS A 15 1.176 -4.663 0.080 1.00 0.00 H new ATOM 0 HA CYS A 15 2.133 -2.579 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.265 -2.404 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.822 -1.182 -0.047 1.00 0.00 H new ATOM 231 N LEU A 16 4.467 -2.384 -0.365 1.00 0.00 N ATOM 232 CA LEU A 16 5.938 -2.543 -0.135 1.00 0.00 C ATOM 233 C LEU A 16 6.166 -3.572 0.987 1.00 0.00 C ATOM 234 O LEU A 16 5.523 -3.514 2.016 1.00 0.00 O ATOM 235 CB LEU A 16 6.517 -1.165 0.252 1.00 0.00 C ATOM 236 CG LEU A 16 8.059 -1.258 0.493 1.00 0.00 C ATOM 237 CD1 LEU A 16 8.760 -0.040 -0.151 1.00 0.00 C ATOM 238 CD2 LEU A 16 8.350 -1.266 2.013 1.00 0.00 C ATOM 0 H LEU A 16 4.119 -1.432 -0.252 1.00 0.00 H new ATOM 0 HA LEU A 16 6.438 -2.903 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.311 -0.444 -0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.025 -0.799 1.153 1.00 0.00 H new ATOM 0 HG LEU A 16 8.435 -2.177 0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.835 -0.107 0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.561 -0.031 -1.223 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.379 0.878 0.297 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.426 -1.331 2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.969 -0.348 2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.860 -2.125 2.473 1.00 0.00 H new ATOM 250 N ALA A 17 7.081 -4.481 0.750 1.00 0.00 N ATOM 251 CA ALA A 17 7.409 -5.549 1.750 1.00 0.00 C ATOM 252 C ALA A 17 7.570 -4.991 3.178 1.00 0.00 C ATOM 253 O ALA A 17 8.522 -4.293 3.468 1.00 0.00 O ATOM 254 CB ALA A 17 8.708 -6.243 1.312 1.00 0.00 C ATOM 0 H ALA A 17 7.625 -4.529 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 17 6.579 -6.255 1.779 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.963 -7.024 2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.569 -6.686 0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.515 -5.512 1.270 1.00 0.00 H new ATOM 260 N GLY A 18 6.618 -5.326 4.014 1.00 0.00 N ATOM 261 CA GLY A 18 6.628 -4.865 5.436 1.00 0.00 C ATOM 262 C GLY A 18 5.307 -4.189 5.817 1.00 0.00 C ATOM 263 O GLY A 18 4.927 -4.201 6.972 1.00 0.00 O ATOM 0 H GLY A 18 5.820 -5.910 3.765 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.806 -5.716 6.094 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.452 -4.167 5.588 1.00 0.00 H new ATOM 267 N CYS A 19 4.642 -3.620 4.842 1.00 0.00 N ATOM 268 CA CYS A 19 3.347 -2.932 5.095 1.00 0.00 C ATOM 269 C CYS A 19 2.195 -3.928 5.225 1.00 0.00 C ATOM 270 O CYS A 19 2.204 -4.989 4.631 1.00 0.00 O ATOM 271 CB CYS A 19 3.070 -1.979 3.938 1.00 0.00 C ATOM 272 SG CYS A 19 4.396 -0.852 3.441 1.00 0.00 S ATOM 0 H CYS A 19 4.949 -3.605 3.870 1.00 0.00 H new ATOM 0 HA CYS A 19 3.420 -2.387 6.036 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.795 -2.577 3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.199 -1.378 4.200 1.00 0.00 H new ATOM 277 N VAL A 20 1.240 -3.520 6.018 1.00 0.00 N ATOM 278 CA VAL A 20 0.027 -4.318 6.293 1.00 0.00 C ATOM 279 C VAL A 20 -1.169 -3.614 5.653 1.00 0.00 C ATOM 280 O VAL A 20 -1.140 -2.413 5.480 1.00 0.00 O ATOM 281 CB VAL A 20 -0.185 -4.443 7.829 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.014 -5.183 8.486 1.00 0.00 C ATOM 283 CG2 VAL A 20 -0.348 -3.043 8.479 1.00 0.00 C ATOM 0 H VAL A 20 1.261 -2.624 6.504 1.00 0.00 H new ATOM 0 HA VAL A 20 0.134 -5.320 5.877 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.096 -5.018 7.995 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.849 -5.261 9.561 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.103 -6.182 8.059 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.932 -4.625 8.300 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.495 -3.155 9.553 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.548 -2.450 8.295 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.212 -2.539 8.045 1.00 0.00 H new ATOM 293 N CYS A 21 -2.174 -4.384 5.329 1.00 0.00 N ATOM 294 CA CYS A 21 -3.406 -3.822 4.697 1.00 0.00 C ATOM 295 C CYS A 21 -4.587 -3.949 5.672 1.00 0.00 C ATOM 296 O CYS A 21 -5.285 -4.946 5.695 1.00 0.00 O ATOM 297 CB CYS A 21 -3.669 -4.599 3.394 1.00 0.00 C ATOM 298 SG CYS A 21 -4.722 -3.789 2.165 1.00 0.00 S ATOM 0 H CYS A 21 -2.194 -5.393 5.477 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.280 -2.764 4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.708 -4.818 2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.122 -5.556 3.654 1.00 0.00 H new ATOM 303 N GLY A 22 -4.767 -2.919 6.461 1.00 0.00 N ATOM 304 CA GLY A 22 -5.868 -2.889 7.462 1.00 0.00 C ATOM 305 C GLY A 22 -7.253 -2.876 6.783 1.00 0.00 C ATOM 306 O GLY A 22 -7.333 -2.710 5.582 1.00 0.00 O ATOM 0 H GLY A 22 -4.183 -2.083 6.450 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.791 -3.758 8.115 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.763 -2.006 8.093 1.00 0.00 H new ATOM 310 N PRO A 23 -8.313 -3.041 7.549 1.00 0.00 N ATOM 311 CA PRO A 23 -9.697 -3.089 6.994 1.00 0.00 C ATOM 312 C PRO A 23 -10.021 -1.898 6.072 1.00 0.00 C ATOM 313 O PRO A 23 -10.856 -2.005 5.194 1.00 0.00 O ATOM 314 CB PRO A 23 -10.629 -3.148 8.213 1.00 0.00 C ATOM 315 CG PRO A 23 -9.732 -3.354 9.466 1.00 0.00 C ATOM 316 CD PRO A 23 -8.259 -3.194 9.027 1.00 0.00 C ATOM 0 HA PRO A 23 -9.822 -3.959 6.350 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.207 -2.228 8.300 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.343 -3.965 8.112 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.981 -2.626 10.238 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.897 -4.342 9.895 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.799 -2.325 9.497 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.665 -4.062 9.313 1.00 0.00 H new ATOM 324 N ASN A 24 -9.344 -0.801 6.310 1.00 0.00 N ATOM 325 CA ASN A 24 -9.536 0.442 5.509 1.00 0.00 C ATOM 326 C ASN A 24 -9.303 0.234 3.998 1.00 0.00 C ATOM 327 O ASN A 24 -9.785 1.007 3.191 1.00 0.00 O ATOM 328 CB ASN A 24 -8.566 1.522 6.046 1.00 0.00 C ATOM 329 CG ASN A 24 -7.096 1.126 5.819 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.728 -0.031 5.804 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.213 2.068 5.636 1.00 0.00 N ATOM 0 H ASN A 24 -8.646 -0.717 7.049 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.575 0.752 5.618 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.768 2.472 5.551 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.742 1.673 7.111 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.234 1.827 5.484 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.502 3.046 5.645 1.00 0.00 H new ATOM 338 N GLY A 25 -8.571 -0.801 3.667 1.00 0.00 N ATOM 339 CA GLY A 25 -8.258 -1.137 2.263 1.00 0.00 C ATOM 340 C GLY A 25 -6.934 -0.511 1.822 1.00 0.00 C ATOM 341 O GLY A 25 -6.344 -0.955 0.858 1.00 0.00 O ATOM 0 H GLY A 25 -8.167 -1.445 4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.206 -2.220 2.149 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.062 -0.787 1.615 1.00 0.00 H new ATOM 345 N PHE A 26 -6.502 0.499 2.536 1.00 0.00 N ATOM 346 CA PHE A 26 -5.227 1.197 2.215 1.00 0.00 C ATOM 347 C PHE A 26 -4.098 0.679 3.111 1.00 0.00 C ATOM 348 O PHE A 26 -4.322 0.369 4.265 1.00 0.00 O ATOM 349 CB PHE A 26 -5.440 2.689 2.435 1.00 0.00 C ATOM 350 CG PHE A 26 -6.752 3.138 1.773 1.00 0.00 C ATOM 351 CD1 PHE A 26 -6.843 3.224 0.396 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.858 3.457 2.543 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.019 3.623 -0.203 1.00 0.00 C ATOM 354 CE2 PHE A 26 -9.034 3.857 1.942 1.00 0.00 C ATOM 355 CZ PHE A 26 -9.115 3.940 0.569 1.00 0.00 C ATOM 0 H PHE A 26 -6.995 0.875 3.346 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.943 1.008 1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.469 2.907 3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.603 3.249 2.018 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.987 2.977 -0.215 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.800 3.392 3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.081 3.687 -1.279 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -9.892 4.105 2.549 1.00 0.00 H new ATOM 0 HZ PHE A 26 -10.036 4.253 0.099 1.00 0.00 H new ATOM 365 N CYS A 27 -2.916 0.602 2.555 1.00 0.00 N ATOM 366 CA CYS A 27 -1.751 0.111 3.347 1.00 0.00 C ATOM 367 C CYS A 27 -1.369 1.086 4.471 1.00 0.00 C ATOM 368 O CYS A 27 -1.471 2.288 4.323 1.00 0.00 O ATOM 369 CB CYS A 27 -0.550 -0.071 2.428 1.00 0.00 C ATOM 370 SG CYS A 27 -0.829 -0.570 0.713 1.00 0.00 S ATOM 0 H CYS A 27 -2.709 0.857 1.590 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.039 -0.838 3.799 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.002 0.871 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.105 -0.813 2.885 1.00 0.00 H new ATOM 375 N GLY A 28 -0.940 0.504 5.559 1.00 0.00 N ATOM 376 CA GLY A 28 -0.520 1.292 6.764 1.00 0.00 C ATOM 377 C GLY A 28 0.786 2.087 6.551 1.00 0.00 C ATOM 378 O GLY A 28 1.230 2.649 7.538 1.00 0.00 O ATOM 379 OXT GLY A 28 1.269 2.101 5.432 1.00 0.00 O ATOM 0 H GLY A 28 -0.860 -0.507 5.669 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.318 1.984 7.033 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.390 0.612 7.606 1.00 0.00 H new TER 383 GLY A 28