USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 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+ -123:sc= 0.0524 (180deg=0) USER MOD Single : A 7 MET CE :methyl 169:sc= 0 (180deg=-0.143) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.455 K(o=0.45,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.305 0.772 -5.682 1.00 0.00 N ATOM 2 CA GLY A 1 -10.885 1.168 -5.840 1.00 0.00 C ATOM 3 C GLY A 1 -10.077 0.965 -4.563 1.00 0.00 C ATOM 4 O GLY A 1 -10.586 0.469 -3.555 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.545 0.051 -6.392 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.453 0.382 -4.729 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.914 1.604 -5.814 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.437 0.587 -6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.834 2.216 -6.136 1.00 0.00 H new ATOM 10 N CYS A 2 -8.796 1.353 -4.586 1.00 0.00 N ATOM 11 CA CYS A 2 -7.869 1.201 -3.449 1.00 0.00 C ATOM 12 C CYS A 2 -8.288 2.052 -2.227 1.00 0.00 C ATOM 13 O CYS A 2 -8.412 3.275 -2.381 1.00 0.00 O ATOM 14 CB CYS A 2 -6.458 1.593 -3.909 1.00 0.00 C ATOM 15 SG CYS A 2 -5.223 1.620 -2.580 1.00 0.00 S ATOM 0 H CYS A 2 -8.365 1.787 -5.403 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.892 0.160 -3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.132 0.894 -4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.500 2.579 -4.371 1.00 0.00 H new ATOM 20 N PRO A 3 -8.449 1.466 -1.018 1.00 0.00 N ATOM 21 CA PRO A 3 -8.816 2.207 0.189 1.00 0.00 C ATOM 22 C PRO A 3 -7.704 3.171 0.628 1.00 0.00 C ATOM 23 O PRO A 3 -6.521 2.919 0.402 1.00 0.00 O ATOM 24 CB PRO A 3 -9.114 1.145 1.255 1.00 0.00 C ATOM 25 CG PRO A 3 -8.262 -0.046 0.819 1.00 0.00 C ATOM 26 CD PRO A 3 -8.310 0.046 -0.704 1.00 0.00 C ATOM 0 HA PRO A 3 -9.685 2.842 0.016 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.841 1.490 2.252 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.174 0.891 1.284 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.242 0.026 1.197 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.670 -0.990 1.181 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.403 -0.365 -1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.148 -0.526 -1.103 1.00 0.00 H new ATOM 34 N ARG A 4 -8.091 4.271 1.286 1.00 0.00 N ATOM 35 CA ARG A 4 -7.184 5.346 1.736 1.00 0.00 C ATOM 36 C ARG A 4 -6.472 5.050 3.074 1.00 0.00 C ATOM 37 O ARG A 4 -5.915 5.950 3.708 1.00 0.00 O ATOM 38 CB ARG A 4 -7.959 6.679 1.793 1.00 0.00 C ATOM 39 CG ARG A 4 -8.591 7.152 0.470 1.00 0.00 C ATOM 40 CD ARG A 4 -7.576 7.441 -0.647 1.00 0.00 C ATOM 41 NE ARG A 4 -7.223 6.226 -1.407 1.00 0.00 N ATOM 42 CZ ARG A 4 -6.117 6.019 -2.111 1.00 0.00 C ATOM 43 NH1 ARG A 4 -5.138 6.895 -2.188 1.00 0.00 N ATOM 44 NH2 ARG A 4 -5.987 4.897 -2.773 1.00 0.00 N ATOM 0 H ARG A 4 -9.066 4.447 1.528 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.381 5.414 1.002 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.750 6.584 2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.281 7.456 2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.290 6.391 0.122 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.171 8.055 0.660 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.989 8.186 -1.327 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.673 7.871 -0.213 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.901 5.464 -1.389 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.208 7.783 -1.692 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.309 6.686 -2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.729 4.198 -2.743 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.143 4.722 -3.319 1.00 0.00 H new ATOM 58 N ILE A 5 -6.499 3.795 3.527 1.00 0.00 N ATOM 59 CA ILE A 5 -5.838 3.318 4.757 1.00 0.00 C ATOM 60 C ILE A 5 -4.307 3.270 4.585 1.00 0.00 C ATOM 61 O ILE A 5 -3.807 2.922 3.509 1.00 0.00 O ATOM 62 CB ILE A 5 -6.445 1.956 5.190 1.00 0.00 C ATOM 63 CG1 ILE A 5 -5.996 1.478 6.589 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.150 0.829 4.180 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.368 2.435 7.730 1.00 0.00 C ATOM 0 H ILE A 5 -6.997 3.053 3.035 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.025 4.027 5.564 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.516 2.156 5.225 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.441 0.503 6.788 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.915 1.340 6.584 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.597 -0.101 4.532 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.572 1.090 3.210 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.072 0.700 4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.017 2.026 8.677 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.901 3.405 7.558 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.451 2.555 7.766 1.00 0.00 H new ATOM 77 N LEU A 6 -3.551 3.611 5.637 1.00 0.00 N ATOM 78 CA LEU A 6 -2.087 3.513 5.636 1.00 0.00 C ATOM 79 C LEU A 6 -1.654 2.049 5.819 1.00 0.00 C ATOM 80 O LEU A 6 -2.130 1.357 6.722 1.00 0.00 O ATOM 81 CB LEU A 6 -1.505 4.436 6.726 1.00 0.00 C ATOM 82 CG LEU A 6 0.027 4.620 6.660 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.463 5.359 5.385 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.502 5.408 7.888 1.00 0.00 C ATOM 0 H LEU A 6 -3.938 3.963 6.513 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.693 3.846 4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.979 5.414 6.647 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.768 4.033 7.704 1.00 0.00 H new ATOM 0 HG LEU A 6 0.479 3.628 6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.548 5.467 5.380 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.151 4.790 4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.000 6.346 5.360 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.583 5.538 7.841 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.020 6.385 7.902 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.241 4.861 8.794 1.00 0.00 H new ATOM 96 N MET A 7 -0.727 1.589 4.974 1.00 0.00 N ATOM 97 CA MET A 7 -0.206 0.215 4.959 1.00 0.00 C ATOM 98 C MET A 7 1.200 0.228 4.355 1.00 0.00 C ATOM 99 O MET A 7 1.379 0.777 3.267 1.00 0.00 O ATOM 100 CB MET A 7 -1.165 -0.673 4.139 1.00 0.00 C ATOM 101 CG MET A 7 -0.753 -2.151 4.099 1.00 0.00 C ATOM 102 SD MET A 7 -0.775 -3.018 5.691 1.00 0.00 S ATOM 103 CE MET A 7 -2.563 -3.062 5.988 1.00 0.00 C ATOM 0 H MET A 7 -0.304 2.180 4.258 1.00 0.00 H new ATOM 0 HA MET A 7 -0.143 -0.191 5.969 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.167 -0.595 4.560 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.217 -0.292 3.119 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.417 -2.675 3.412 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.253 -2.217 3.684 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.777 -3.728 6.824 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.918 -2.058 6.223 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.071 -3.426 5.095 1.00 0.00 H new ATOM 113 N ARG A 8 2.197 -0.329 5.052 1.00 0.00 N ATOM 114 CA ARG A 8 3.590 -0.353 4.580 1.00 0.00 C ATOM 115 C ARG A 8 3.868 -1.602 3.725 1.00 0.00 C ATOM 116 O ARG A 8 3.295 -2.669 3.962 1.00 0.00 O ATOM 117 CB ARG A 8 4.563 -0.180 5.763 1.00 0.00 C ATOM 118 CG ARG A 8 5.912 0.361 5.266 1.00 0.00 C ATOM 119 CD ARG A 8 6.838 0.870 6.376 1.00 0.00 C ATOM 120 NE ARG A 8 8.163 1.250 5.838 1.00 0.00 N ATOM 121 CZ ARG A 8 8.459 2.254 5.013 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.559 3.115 4.583 1.00 0.00 N ATOM 123 NH2 ARG A 8 9.697 2.405 4.594 1.00 0.00 N ATOM 0 H ARG A 8 2.063 -0.776 5.959 1.00 0.00 H new ATOM 0 HA ARG A 8 3.758 0.496 3.918 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.137 0.504 6.497 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.709 -1.136 6.266 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.425 -0.427 4.715 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.727 1.173 4.563 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.382 1.730 6.867 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.959 0.097 7.135 1.00 0.00 H new ATOM 0 HE ARG A 8 8.948 0.671 6.136 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.587 3.029 4.881 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.834 3.868 3.952 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.422 1.756 4.901 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.932 3.171 3.962 1.00 0.00 H new ATOM 137 N CYS A 9 4.740 -1.470 2.724 1.00 0.00 N ATOM 138 CA CYS A 9 4.971 -2.460 1.665 1.00 0.00 C ATOM 139 C CYS A 9 6.404 -2.438 1.099 1.00 0.00 C ATOM 140 O CYS A 9 7.139 -1.455 1.210 1.00 0.00 O ATOM 141 CB CYS A 9 3.958 -2.182 0.540 1.00 0.00 C ATOM 142 SG CYS A 9 4.060 -0.515 -0.170 1.00 0.00 S ATOM 0 H CYS A 9 5.327 -0.642 2.623 1.00 0.00 H new ATOM 0 HA CYS A 9 4.840 -3.453 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.108 -2.912 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.951 -2.337 0.928 1.00 0.00 H new ATOM 147 N LYS A 10 6.780 -3.548 0.462 1.00 0.00 N ATOM 148 CA LYS A 10 7.989 -3.715 -0.359 1.00 0.00 C ATOM 149 C LYS A 10 7.630 -4.017 -1.833 1.00 0.00 C ATOM 150 O LYS A 10 8.442 -3.786 -2.732 1.00 0.00 O ATOM 151 CB LYS A 10 8.844 -4.854 0.232 1.00 0.00 C ATOM 152 CG LYS A 10 9.402 -4.511 1.625 1.00 0.00 C ATOM 153 CD LYS A 10 10.237 -5.647 2.233 1.00 0.00 C ATOM 154 CE LYS A 10 11.520 -5.922 1.434 1.00 0.00 C ATOM 155 NZ LYS A 10 12.349 -6.978 2.073 1.00 0.00 N ATOM 0 H LYS A 10 6.223 -4.401 0.505 1.00 0.00 H new ATOM 0 HA LYS A 10 8.556 -2.784 -0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.241 -5.759 0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.671 -5.071 -0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.017 -3.614 1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.574 -4.277 2.295 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.499 -5.392 3.260 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.636 -6.555 2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.259 -6.227 0.421 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.101 -5.004 1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.206 -7.137 1.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.618 -6.676 3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.803 -7.861 2.129 1.00 0.00 H new ATOM 169 N GLN A 11 6.409 -4.499 -2.083 1.00 0.00 N ATOM 170 CA GLN A 11 5.836 -4.807 -3.395 1.00 0.00 C ATOM 171 C GLN A 11 4.316 -4.559 -3.383 1.00 0.00 C ATOM 172 O GLN A 11 3.685 -4.542 -2.327 1.00 0.00 O ATOM 173 CB GLN A 11 6.164 -6.265 -3.786 1.00 0.00 C ATOM 174 CG GLN A 11 5.702 -7.300 -2.739 1.00 0.00 C ATOM 175 CD GLN A 11 5.936 -8.760 -3.131 1.00 0.00 C ATOM 176 OE1 GLN A 11 6.404 -9.103 -4.213 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.611 -9.688 -2.251 1.00 0.00 N ATOM 0 H GLN A 11 5.754 -4.697 -1.327 1.00 0.00 H new ATOM 0 HA GLN A 11 6.277 -4.148 -4.143 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.692 -6.492 -4.742 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.240 -6.361 -3.930 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.221 -7.103 -1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.638 -7.155 -2.551 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.221 -9.420 -1.347 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.750 -10.674 -2.474 1.00 0.00 H new ATOM 186 N ASP A 12 3.709 -4.398 -4.562 1.00 0.00 N ATOM 187 CA ASP A 12 2.262 -4.148 -4.725 1.00 0.00 C ATOM 188 C ASP A 12 1.401 -5.310 -4.194 1.00 0.00 C ATOM 189 O ASP A 12 0.262 -5.110 -3.778 1.00 0.00 O ATOM 190 CB ASP A 12 1.956 -3.932 -6.218 1.00 0.00 C ATOM 191 CG ASP A 12 2.919 -2.953 -6.910 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.770 -1.723 -6.729 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.829 -3.425 -7.634 1.00 0.00 O ATOM 0 H ASP A 12 4.212 -4.437 -5.449 1.00 0.00 H new ATOM 0 HA ASP A 12 2.011 -3.262 -4.142 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.998 -4.893 -6.731 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.937 -3.559 -6.321 1.00 0.00 H new ATOM 198 N SER A 13 1.956 -6.525 -4.173 1.00 0.00 N ATOM 199 CA SER A 13 1.322 -7.730 -3.616 1.00 0.00 C ATOM 200 C SER A 13 1.154 -7.689 -2.081 1.00 0.00 C ATOM 201 O SER A 13 0.403 -8.499 -1.529 1.00 0.00 O ATOM 202 CB SER A 13 2.140 -8.976 -4.001 1.00 0.00 C ATOM 203 OG SER A 13 2.375 -9.052 -5.403 1.00 0.00 O ATOM 0 H SER A 13 2.885 -6.706 -4.553 1.00 0.00 H new ATOM 0 HA SER A 13 0.321 -7.773 -4.044 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.094 -8.959 -3.475 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.611 -9.871 -3.674 1.00 0.00 H new ATOM 0 HG SER A 13 2.898 -9.856 -5.604 1.00 0.00 H new ATOM 209 N ASP A 14 1.818 -6.758 -1.379 1.00 0.00 N ATOM 210 CA ASP A 14 1.616 -6.520 0.061 1.00 0.00 C ATOM 211 C ASP A 14 0.394 -5.619 0.335 1.00 0.00 C ATOM 212 O ASP A 14 -0.124 -5.588 1.454 1.00 0.00 O ATOM 213 CB ASP A 14 2.854 -5.844 0.672 1.00 0.00 C ATOM 214 CG ASP A 14 4.186 -6.577 0.448 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.232 -7.831 0.514 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.203 -5.869 0.254 1.00 0.00 O ATOM 0 H ASP A 14 2.516 -6.143 -1.797 1.00 0.00 H new ATOM 0 HA ASP A 14 1.446 -7.496 0.516 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.939 -4.839 0.259 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.695 -5.736 1.745 1.00 0.00 H new ATOM 221 N CYS A 15 -0.050 -4.867 -0.679 1.00 0.00 N ATOM 222 CA CYS A 15 -1.105 -3.855 -0.584 1.00 0.00 C ATOM 223 C CYS A 15 -2.530 -4.423 -0.747 1.00 0.00 C ATOM 224 O CYS A 15 -2.729 -5.579 -1.137 1.00 0.00 O ATOM 225 CB CYS A 15 -0.804 -2.745 -1.607 1.00 0.00 C ATOM 226 SG CYS A 15 0.725 -1.826 -1.293 1.00 0.00 S ATOM 0 H CYS A 15 0.330 -4.951 -1.622 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.095 -3.446 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.748 -3.190 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.638 -2.044 -1.619 1.00 0.00 H new ATOM 231 N LEU A 16 -3.534 -3.587 -0.440 1.00 0.00 N ATOM 232 CA LEU A 16 -4.959 -3.909 -0.590 1.00 0.00 C ATOM 233 C LEU A 16 -5.366 -3.947 -2.082 1.00 0.00 C ATOM 234 O LEU A 16 -4.565 -3.652 -2.974 1.00 0.00 O ATOM 235 CB LEU A 16 -5.824 -2.921 0.240 1.00 0.00 C ATOM 236 CG LEU A 16 -5.590 -2.810 1.767 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.496 -4.184 2.446 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.374 -1.950 2.150 1.00 0.00 C ATOM 0 H LEU A 16 -3.373 -2.649 -0.073 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.140 -4.909 -0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.686 -1.927 -0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.869 -3.192 0.087 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.476 -2.295 2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.332 -4.051 3.515 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.424 -4.733 2.287 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.665 -4.745 2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.276 -1.921 3.235 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.472 -2.382 1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.510 -0.937 1.770 1.00 0.00 H new ATOM 250 N ALA A 17 -6.617 -4.316 -2.373 1.00 0.00 N ATOM 251 CA ALA A 17 -7.116 -4.478 -3.743 1.00 0.00 C ATOM 252 C ALA A 17 -7.039 -3.186 -4.577 1.00 0.00 C ATOM 253 O ALA A 17 -7.443 -2.113 -4.124 1.00 0.00 O ATOM 254 CB ALA A 17 -8.558 -4.973 -3.682 1.00 0.00 C ATOM 0 H ALA A 17 -7.318 -4.512 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.473 -5.202 -4.244 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.943 -5.098 -4.694 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.593 -5.929 -3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.170 -4.246 -3.149 1.00 0.00 H new ATOM 260 N GLY A 18 -6.525 -3.297 -5.808 1.00 0.00 N ATOM 261 CA GLY A 18 -6.369 -2.184 -6.759 1.00 0.00 C ATOM 262 C GLY A 18 -5.228 -1.214 -6.424 1.00 0.00 C ATOM 263 O GLY A 18 -4.925 -0.333 -7.229 1.00 0.00 O ATOM 0 H GLY A 18 -6.196 -4.187 -6.183 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.199 -2.595 -7.754 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.304 -1.625 -6.800 1.00 0.00 H new ATOM 267 N CYS A 19 -4.604 -1.351 -5.250 1.00 0.00 N ATOM 268 CA CYS A 19 -3.524 -0.467 -4.785 1.00 0.00 C ATOM 269 C CYS A 19 -2.164 -0.721 -5.461 1.00 0.00 C ATOM 270 O CYS A 19 -1.917 -1.801 -6.005 1.00 0.00 O ATOM 271 CB CYS A 19 -3.342 -0.646 -3.274 1.00 0.00 C ATOM 272 SG CYS A 19 -4.792 -0.329 -2.240 1.00 0.00 S ATOM 0 H CYS A 19 -4.836 -2.089 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.831 0.545 -5.050 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.009 -1.667 -3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.539 0.015 -2.947 1.00 0.00 H new ATOM 277 N VAL A 20 -1.263 0.258 -5.354 1.00 0.00 N ATOM 278 CA VAL A 20 0.167 0.150 -5.700 1.00 0.00 C ATOM 279 C VAL A 20 1.037 0.448 -4.479 1.00 0.00 C ATOM 280 O VAL A 20 0.644 1.227 -3.610 1.00 0.00 O ATOM 281 CB VAL A 20 0.594 1.085 -6.857 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.064 0.639 -8.174 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.295 2.575 -6.618 1.00 0.00 C ATOM 0 H VAL A 20 -1.513 1.186 -5.011 1.00 0.00 H new ATOM 0 HA VAL A 20 0.313 -0.876 -6.036 1.00 0.00 H new ATOM 0 HB VAL A 20 1.679 0.995 -6.914 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.245 1.306 -8.979 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.244 -0.380 -8.408 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.148 0.675 -8.069 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.627 3.155 -7.479 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.777 2.713 -6.479 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.823 2.914 -5.727 1.00 0.00 H new ATOM 293 N CYS A 21 2.231 -0.144 -4.424 1.00 0.00 N ATOM 294 CA CYS A 21 3.261 0.201 -3.444 1.00 0.00 C ATOM 295 C CYS A 21 4.117 1.366 -3.975 1.00 0.00 C ATOM 296 O CYS A 21 4.956 1.190 -4.865 1.00 0.00 O ATOM 297 CB CYS A 21 4.107 -1.035 -3.109 1.00 0.00 C ATOM 298 SG CYS A 21 5.289 -0.736 -1.775 1.00 0.00 S ATOM 0 H CYS A 21 2.513 -0.885 -5.066 1.00 0.00 H new ATOM 0 HA CYS A 21 2.792 0.532 -2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.447 -1.855 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.646 -1.353 -4.001 1.00 0.00 H new ATOM 303 N GLY A 22 3.876 2.572 -3.448 1.00 0.00 N ATOM 304 CA GLY A 22 4.558 3.817 -3.838 1.00 0.00 C ATOM 305 C GLY A 22 6.026 3.914 -3.372 1.00 0.00 C ATOM 306 O GLY A 22 6.484 3.075 -2.589 1.00 0.00 O ATOM 0 H GLY A 22 3.180 2.716 -2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.528 3.909 -4.924 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.004 4.663 -3.431 1.00 0.00 H new ATOM 310 N PRO A 23 6.771 4.943 -3.833 1.00 0.00 N ATOM 311 CA PRO A 23 8.209 5.098 -3.585 1.00 0.00 C ATOM 312 C PRO A 23 8.549 5.449 -2.126 1.00 0.00 C ATOM 313 O PRO A 23 9.665 5.187 -1.680 1.00 0.00 O ATOM 314 CB PRO A 23 8.665 6.200 -4.548 1.00 0.00 C ATOM 315 CG PRO A 23 7.412 7.053 -4.734 1.00 0.00 C ATOM 316 CD PRO A 23 6.291 6.016 -4.696 1.00 0.00 C ATOM 0 HA PRO A 23 8.727 4.154 -3.754 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.488 6.781 -4.132 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.013 5.787 -5.495 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.305 7.794 -3.942 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.429 7.597 -5.679 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.370 6.450 -4.305 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.069 5.644 -5.696 1.00 0.00 H new ATOM 324 N ASN A 24 7.590 5.989 -1.363 1.00 0.00 N ATOM 325 CA ASN A 24 7.686 6.183 0.092 1.00 0.00 C ATOM 326 C ASN A 24 7.630 4.867 0.908 1.00 0.00 C ATOM 327 O ASN A 24 7.807 4.878 2.131 1.00 0.00 O ATOM 328 CB ASN A 24 6.579 7.161 0.537 1.00 0.00 C ATOM 329 CG ASN A 24 5.145 6.693 0.277 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.886 5.633 -0.278 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.165 7.483 0.673 1.00 0.00 N ATOM 0 H ASN A 24 6.703 6.312 -1.749 1.00 0.00 H new ATOM 0 HA ASN A 24 8.671 6.601 0.301 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.693 7.351 1.604 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.731 8.112 0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.195 7.210 0.516 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.378 8.367 1.136 1.00 0.00 H new ATOM 338 N GLY A 25 7.360 3.732 0.249 1.00 0.00 N ATOM 339 CA GLY A 25 7.208 2.412 0.866 1.00 0.00 C ATOM 340 C GLY A 25 5.815 2.155 1.442 1.00 0.00 C ATOM 341 O GLY A 25 5.650 1.171 2.156 1.00 0.00 O ATOM 0 H GLY A 25 7.238 3.709 -0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.430 1.646 0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.945 2.307 1.662 1.00 0.00 H new ATOM 345 N PHE A 26 4.823 3.011 1.168 1.00 0.00 N ATOM 346 CA PHE A 26 3.430 2.824 1.585 1.00 0.00 C ATOM 347 C PHE A 26 2.485 2.598 0.392 1.00 0.00 C ATOM 348 O PHE A 26 2.733 3.036 -0.734 1.00 0.00 O ATOM 349 CB PHE A 26 2.963 4.021 2.427 1.00 0.00 C ATOM 350 CG PHE A 26 3.676 4.181 3.757 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.281 3.404 4.863 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.703 5.132 3.910 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.898 3.581 6.114 1.00 0.00 C ATOM 354 CE2 PHE A 26 5.321 5.310 5.161 1.00 0.00 C ATOM 355 CZ PHE A 26 4.920 4.535 6.263 1.00 0.00 C ATOM 0 H PHE A 26 4.971 3.871 0.639 1.00 0.00 H new ATOM 0 HA PHE A 26 3.392 1.920 2.193 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.101 4.932 1.845 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.894 3.921 2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.499 2.668 4.750 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.017 5.726 3.065 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.587 2.985 6.959 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.105 6.044 5.275 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.396 4.672 7.223 1.00 0.00 H new ATOM 365 N CYS A 27 1.372 1.915 0.657 1.00 0.00 N ATOM 366 CA CYS A 27 0.313 1.628 -0.312 1.00 0.00 C ATOM 367 C CYS A 27 -0.564 2.855 -0.629 1.00 0.00 C ATOM 368 O CYS A 27 -0.776 3.724 0.224 1.00 0.00 O ATOM 369 CB CYS A 27 -0.548 0.482 0.228 1.00 0.00 C ATOM 370 SG CYS A 27 0.377 -1.043 0.555 1.00 0.00 S ATOM 0 H CYS A 27 1.175 1.533 1.582 1.00 0.00 H new ATOM 0 HA CYS A 27 0.787 1.344 -1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.031 0.807 1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.341 0.268 -0.489 1.00 0.00 H new ATOM 375 N GLY A 28 -1.119 2.895 -1.846 1.00 0.00 N ATOM 376 CA GLY A 28 -2.067 3.914 -2.323 1.00 0.00 C ATOM 377 C GLY A 28 -2.680 3.598 -3.687 1.00 0.00 C ATOM 378 O GLY A 28 -2.292 2.578 -4.304 1.00 0.00 O ATOM 379 OXT GLY A 28 -3.556 4.386 -4.111 1.00 0.00 O ATOM 0 H GLY A 28 -0.913 2.191 -2.555 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.868 4.022 -1.592 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.555 4.875 -2.379 1.00 0.00 H new TER 383 GLY A 28