USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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+ -124:sc= 0.07 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= 1.07 (180deg=0.781) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 149:sc= 0.577 USER MOD Single : A 25 ASN : amide:sc= 0.219 K(o=0.22,f=-3.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.921 -3.259 12.169 1.00 0.00 N ATOM 2 CA GLY A 1 -7.578 -2.470 10.962 1.00 0.00 C ATOM 3 C GLY A 1 -7.966 -3.182 9.669 1.00 0.00 C ATOM 4 O GLY A 1 -8.288 -4.371 9.683 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.529 -2.692 12.794 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.426 -4.124 11.887 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.049 -3.516 12.675 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.083 -1.505 11.007 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.507 -2.269 10.955 1.00 0.00 H new ATOM 10 N VAL A 2 -7.927 -2.465 8.539 1.00 0.00 N ATOM 11 CA VAL A 2 -8.240 -2.957 7.179 1.00 0.00 C ATOM 12 C VAL A 2 -7.373 -2.196 6.175 1.00 0.00 C ATOM 13 O VAL A 2 -6.869 -1.117 6.487 1.00 0.00 O ATOM 14 CB VAL A 2 -9.737 -2.800 6.795 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.655 -3.718 7.616 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.244 -1.349 6.890 1.00 0.00 C ATOM 0 H VAL A 2 -7.665 -1.479 8.541 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.027 -4.026 7.161 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.783 -3.102 5.749 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.690 -3.568 7.308 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.374 -4.758 7.449 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.554 -3.481 8.675 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.296 -1.312 6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.129 -0.990 7.913 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.666 -0.717 6.216 1.00 0.00 H new ATOM 26 N CYS A 3 -7.182 -2.743 4.974 1.00 0.00 N ATOM 27 CA CYS A 3 -6.508 -2.031 3.884 1.00 0.00 C ATOM 28 C CYS A 3 -7.548 -1.250 3.043 1.00 0.00 C ATOM 29 O CYS A 3 -8.430 -1.895 2.461 1.00 0.00 O ATOM 30 CB CYS A 3 -5.724 -3.050 3.038 1.00 0.00 C ATOM 31 SG CYS A 3 -4.938 -2.415 1.526 1.00 0.00 S ATOM 0 H CYS A 3 -7.487 -3.685 4.729 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.802 -1.301 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.950 -3.491 3.666 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.403 -3.855 2.757 1.00 0.00 H new ATOM 36 N PRO A 4 -7.489 0.100 2.974 1.00 0.00 N ATOM 37 CA PRO A 4 -8.415 0.893 2.164 1.00 0.00 C ATOM 38 C PRO A 4 -8.205 0.646 0.664 1.00 0.00 C ATOM 39 O PRO A 4 -7.107 0.322 0.216 1.00 0.00 O ATOM 40 CB PRO A 4 -8.176 2.357 2.551 1.00 0.00 C ATOM 41 CG PRO A 4 -6.732 2.358 3.049 1.00 0.00 C ATOM 42 CD PRO A 4 -6.610 0.994 3.723 1.00 0.00 C ATOM 0 HA PRO A 4 -9.450 0.611 2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.308 3.025 1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.869 2.687 3.325 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.021 2.470 2.230 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.545 3.173 3.748 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.580 0.638 3.702 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.907 1.047 4.770 1.00 0.00 H new ATOM 50 N LYS A 5 -9.274 0.820 -0.120 1.00 0.00 N ATOM 51 CA LYS A 5 -9.347 0.436 -1.543 1.00 0.00 C ATOM 52 C LYS A 5 -8.668 1.430 -2.516 1.00 0.00 C ATOM 53 O LYS A 5 -8.897 1.392 -3.729 1.00 0.00 O ATOM 54 CB LYS A 5 -10.826 0.178 -1.906 1.00 0.00 C ATOM 55 CG LYS A 5 -11.445 -0.976 -1.100 1.00 0.00 C ATOM 56 CD LYS A 5 -12.887 -1.246 -1.551 1.00 0.00 C ATOM 57 CE LYS A 5 -13.487 -2.398 -0.734 1.00 0.00 C ATOM 58 NZ LYS A 5 -14.887 -2.691 -1.143 1.00 0.00 N ATOM 0 H LYS A 5 -10.137 1.242 0.222 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.764 -0.477 -1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.402 1.087 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.900 -0.047 -2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -10.845 -1.877 -1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.431 -0.732 -0.038 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.490 -0.347 -1.425 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -12.904 -1.495 -2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.876 -3.292 -0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.463 -2.144 0.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.259 -3.475 -0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.475 -1.846 -0.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.906 -2.958 -2.148 1.00 0.00 H new ATOM 72 N ILE A 6 -7.839 2.336 -1.994 1.00 0.00 N ATOM 73 CA ILE A 6 -7.083 3.344 -2.764 1.00 0.00 C ATOM 74 C ILE A 6 -5.830 2.738 -3.421 1.00 0.00 C ATOM 75 O ILE A 6 -5.217 1.813 -2.881 1.00 0.00 O ATOM 76 CB ILE A 6 -6.734 4.576 -1.888 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.819 4.229 -0.688 1.00 0.00 C ATOM 78 CG2 ILE A 6 -8.036 5.267 -1.437 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.366 5.452 0.119 1.00 0.00 C ATOM 0 H ILE A 6 -7.665 2.396 -0.991 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.729 3.690 -3.571 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.153 5.268 -2.498 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.348 3.544 -0.026 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.939 3.701 -1.055 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.794 6.133 -0.821 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.599 5.590 -2.313 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.638 4.567 -0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.729 5.129 0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.808 6.128 -0.528 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.239 5.969 0.517 1.00 0.00 H new ATOM 91 N LEU A 7 -5.431 3.277 -4.579 1.00 0.00 N ATOM 92 CA LEU A 7 -4.208 2.895 -5.291 1.00 0.00 C ATOM 93 C LEU A 7 -3.074 3.860 -4.903 1.00 0.00 C ATOM 94 O LEU A 7 -2.907 4.924 -5.501 1.00 0.00 O ATOM 95 CB LEU A 7 -4.516 2.844 -6.805 1.00 0.00 C ATOM 96 CG LEU A 7 -3.362 2.327 -7.691 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.966 0.878 -7.364 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.773 2.415 -9.168 1.00 0.00 C ATOM 0 H LEU A 7 -5.961 4.006 -5.056 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.863 1.900 -5.010 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.387 2.207 -6.962 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.789 3.845 -7.138 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.495 2.957 -7.490 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.151 0.567 -8.017 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.643 0.815 -6.325 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.824 0.223 -7.518 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.959 2.050 -9.795 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.661 1.805 -9.336 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.991 3.452 -9.424 1.00 0.00 H new ATOM 110 N LYS A 8 -2.309 3.488 -3.871 1.00 0.00 N ATOM 111 CA LYS A 8 -1.199 4.274 -3.309 1.00 0.00 C ATOM 112 C LYS A 8 0.151 3.625 -3.650 1.00 0.00 C ATOM 113 O LYS A 8 0.328 2.435 -3.399 1.00 0.00 O ATOM 114 CB LYS A 8 -1.384 4.362 -1.776 1.00 0.00 C ATOM 115 CG LYS A 8 -0.403 5.385 -1.174 1.00 0.00 C ATOM 116 CD LYS A 8 -0.285 5.292 0.349 1.00 0.00 C ATOM 117 CE LYS A 8 0.762 6.292 0.868 1.00 0.00 C ATOM 118 NZ LYS A 8 2.157 5.858 0.579 1.00 0.00 N ATOM 0 H LYS A 8 -2.448 2.602 -3.386 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.204 5.275 -3.740 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.409 4.651 -1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.219 3.383 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.582 5.237 -1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.726 6.390 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.252 5.497 0.808 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.004 4.279 0.637 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.586 7.266 0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.639 6.416 1.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.793 6.679 0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.452 5.148 1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.201 5.443 -0.374 1.00 0.00 H new ATOM 132 N LYS A 9 1.125 4.372 -4.178 1.00 0.00 N ATOM 133 CA LYS A 9 2.496 3.863 -4.384 1.00 0.00 C ATOM 134 C LYS A 9 3.253 3.646 -3.055 1.00 0.00 C ATOM 135 O LYS A 9 2.896 4.229 -2.027 1.00 0.00 O ATOM 136 CB LYS A 9 3.266 4.775 -5.354 1.00 0.00 C ATOM 137 CG LYS A 9 3.409 6.207 -4.828 1.00 0.00 C ATOM 138 CD LYS A 9 4.294 7.091 -5.719 1.00 0.00 C ATOM 139 CE LYS A 9 3.705 7.272 -7.128 1.00 0.00 C ATOM 140 NZ LYS A 9 4.543 8.175 -7.962 1.00 0.00 N ATOM 0 H LYS A 9 0.994 5.339 -4.474 1.00 0.00 H new ATOM 0 HA LYS A 9 2.419 2.876 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.257 4.356 -5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.751 4.794 -6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.420 6.658 -4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.830 6.178 -3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.417 8.068 -5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.287 6.647 -5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.621 6.300 -7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.697 7.679 -7.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.115 8.273 -8.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.603 9.110 -7.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.498 7.774 -8.056 1.00 0.00 H new ATOM 154 N CYS A 10 4.312 2.834 -3.080 1.00 0.00 N ATOM 155 CA CYS A 10 5.084 2.461 -1.880 1.00 0.00 C ATOM 156 C CYS A 10 6.517 1.976 -2.154 1.00 0.00 C ATOM 157 O CYS A 10 6.812 1.394 -3.202 1.00 0.00 O ATOM 158 CB CYS A 10 4.300 1.403 -1.084 1.00 0.00 C ATOM 159 SG CYS A 10 3.841 -0.086 -2.022 1.00 0.00 S ATOM 0 H CYS A 10 4.665 2.410 -3.938 1.00 0.00 H new ATOM 0 HA CYS A 10 5.207 3.376 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.898 1.102 -0.224 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.391 1.863 -0.695 1.00 0.00 H new ATOM 164 N ARG A 11 7.395 2.189 -1.163 1.00 0.00 N ATOM 165 CA ARG A 11 8.755 1.623 -1.097 1.00 0.00 C ATOM 166 C ARG A 11 8.756 0.240 -0.415 1.00 0.00 C ATOM 167 O ARG A 11 9.459 -0.670 -0.860 1.00 0.00 O ATOM 168 CB ARG A 11 9.659 2.623 -0.351 1.00 0.00 C ATOM 169 CG ARG A 11 11.139 2.198 -0.342 1.00 0.00 C ATOM 170 CD ARG A 11 12.044 3.272 0.279 1.00 0.00 C ATOM 171 NE ARG A 11 11.765 3.479 1.715 1.00 0.00 N ATOM 172 CZ ARG A 11 12.300 2.821 2.738 1.00 0.00 C ATOM 173 NH1 ARG A 11 13.146 1.824 2.569 1.00 0.00 N ATOM 174 NH2 ARG A 11 11.986 3.167 3.969 1.00 0.00 N ATOM 0 H ARG A 11 7.174 2.777 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 11 9.138 1.467 -2.106 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.570 3.604 -0.818 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.309 2.726 0.676 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.245 1.268 0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.464 1.996 -1.363 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.087 2.983 0.152 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.907 4.212 -0.255 1.00 0.00 H new ATOM 0 HE ARG A 11 11.088 4.206 1.946 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.411 1.534 1.628 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.536 1.343 3.380 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.336 3.936 4.133 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.393 2.666 4.759 1.00 0.00 H new ATOM 188 N ARG A 12 7.947 0.092 0.645 1.00 0.00 N ATOM 189 CA ARG A 12 7.758 -1.118 1.466 1.00 0.00 C ATOM 190 C ARG A 12 6.500 -0.996 2.344 1.00 0.00 C ATOM 191 O ARG A 12 5.815 0.024 2.309 1.00 0.00 O ATOM 192 CB ARG A 12 9.034 -1.428 2.286 1.00 0.00 C ATOM 193 CG ARG A 12 9.299 -0.403 3.403 1.00 0.00 C ATOM 194 CD ARG A 12 10.531 -0.773 4.234 1.00 0.00 C ATOM 195 NE ARG A 12 10.589 0.048 5.455 1.00 0.00 N ATOM 196 CZ ARG A 12 11.574 0.094 6.343 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.680 -0.605 6.197 1.00 0.00 N ATOM 198 NH2 ARG A 12 11.451 0.864 7.402 1.00 0.00 N ATOM 0 H ARG A 12 7.368 0.864 0.975 1.00 0.00 H new ATOM 0 HA ARG A 12 7.594 -1.969 0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.943 -2.421 2.727 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.892 -1.455 1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.440 0.585 2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.427 -0.341 4.054 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.495 -1.830 4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.435 -0.623 3.643 1.00 0.00 H new ATOM 0 HE ARG A 12 9.784 0.647 5.638 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.800 -1.206 5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.417 -0.546 6.899 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.605 1.418 7.534 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.202 0.907 8.091 1.00 0.00 H new ATOM 212 N ASP A 13 6.197 -2.024 3.138 1.00 0.00 N ATOM 213 CA ASP A 13 4.932 -2.159 3.884 1.00 0.00 C ATOM 214 C ASP A 13 4.684 -1.031 4.904 1.00 0.00 C ATOM 215 O ASP A 13 3.535 -0.670 5.155 1.00 0.00 O ATOM 216 CB ASP A 13 4.907 -3.510 4.617 1.00 0.00 C ATOM 217 CG ASP A 13 5.197 -4.703 3.697 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.453 -4.879 2.707 1.00 0.00 O ATOM 219 OD2 ASP A 13 6.176 -5.440 3.960 1.00 0.00 O ATOM 0 H ASP A 13 6.834 -2.806 3.288 1.00 0.00 H new ATOM 0 HA ASP A 13 4.135 -2.094 3.143 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.642 -3.493 5.422 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.930 -3.646 5.081 1.00 0.00 H new ATOM 224 N SER A 14 5.745 -0.443 5.467 1.00 0.00 N ATOM 225 CA SER A 14 5.651 0.670 6.429 1.00 0.00 C ATOM 226 C SER A 14 5.107 1.975 5.811 1.00 0.00 C ATOM 227 O SER A 14 4.670 2.869 6.540 1.00 0.00 O ATOM 228 CB SER A 14 7.028 0.919 7.071 1.00 0.00 C ATOM 229 OG SER A 14 8.011 1.329 6.125 1.00 0.00 O ATOM 0 H SER A 14 6.705 -0.726 5.268 1.00 0.00 H new ATOM 0 HA SER A 14 4.929 0.369 7.188 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.932 1.683 7.842 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.364 0.007 7.565 1.00 0.00 H new ATOM 0 HG SER A 14 8.657 1.923 6.561 1.00 0.00 H new ATOM 235 N ASP A 15 5.120 2.096 4.477 1.00 0.00 N ATOM 236 CA ASP A 15 4.583 3.240 3.725 1.00 0.00 C ATOM 237 C ASP A 15 3.130 3.015 3.246 1.00 0.00 C ATOM 238 O ASP A 15 2.529 3.900 2.636 1.00 0.00 O ATOM 239 CB ASP A 15 5.539 3.534 2.556 1.00 0.00 C ATOM 240 CG ASP A 15 5.266 4.892 1.893 1.00 0.00 C ATOM 241 OD1 ASP A 15 5.259 5.928 2.599 1.00 0.00 O ATOM 242 OD2 ASP A 15 5.076 4.922 0.656 1.00 0.00 O ATOM 0 H ASP A 15 5.517 1.378 3.871 1.00 0.00 H new ATOM 0 HA ASP A 15 4.528 4.106 4.385 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.567 3.511 2.918 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.447 2.745 1.810 1.00 0.00 H new ATOM 247 N CYS A 16 2.549 1.840 3.521 1.00 0.00 N ATOM 248 CA CYS A 16 1.162 1.489 3.187 1.00 0.00 C ATOM 249 C CYS A 16 0.184 1.713 4.363 1.00 0.00 C ATOM 250 O CYS A 16 0.544 1.464 5.520 1.00 0.00 O ATOM 251 CB CYS A 16 1.129 0.060 2.638 1.00 0.00 C ATOM 252 SG CYS A 16 1.838 -0.094 0.980 1.00 0.00 S ATOM 0 H CYS A 16 3.045 1.086 3.996 1.00 0.00 H new ATOM 0 HA CYS A 16 0.805 2.166 2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.673 -0.595 3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.096 -0.289 2.617 1.00 0.00 H new ATOM 257 N PRO A 17 -1.048 2.197 4.080 1.00 0.00 N ATOM 258 CA PRO A 17 -1.984 2.666 5.098 1.00 0.00 C ATOM 259 C PRO A 17 -2.791 1.524 5.728 1.00 0.00 C ATOM 260 O PRO A 17 -3.135 0.548 5.063 1.00 0.00 O ATOM 261 CB PRO A 17 -2.881 3.654 4.352 1.00 0.00 C ATOM 262 CG PRO A 17 -2.997 3.031 2.964 1.00 0.00 C ATOM 263 CD PRO A 17 -1.580 2.508 2.752 1.00 0.00 C ATOM 0 HA PRO A 17 -1.469 3.124 5.943 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.855 3.756 4.831 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.439 4.650 4.312 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.739 2.233 2.932 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.283 3.762 2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.585 1.621 2.119 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.962 3.254 2.252 1.00 0.00 H new ATOM 271 N GLY A 18 -3.118 1.654 7.019 1.00 0.00 N ATOM 272 CA GLY A 18 -3.927 0.670 7.746 1.00 0.00 C ATOM 273 C GLY A 18 -3.255 -0.706 7.777 1.00 0.00 C ATOM 274 O GLY A 18 -2.126 -0.841 8.253 1.00 0.00 O ATOM 0 H GLY A 18 -2.828 2.448 7.590 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.092 1.017 8.766 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.907 0.586 7.276 1.00 0.00 H new ATOM 278 N ALA A 19 -3.954 -1.721 7.260 1.00 0.00 N ATOM 279 CA ALA A 19 -3.451 -3.094 7.114 1.00 0.00 C ATOM 280 C ALA A 19 -2.863 -3.404 5.716 1.00 0.00 C ATOM 281 O ALA A 19 -2.543 -4.562 5.435 1.00 0.00 O ATOM 282 CB ALA A 19 -4.586 -4.059 7.489 1.00 0.00 C ATOM 0 H ALA A 19 -4.910 -1.610 6.922 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.605 -3.222 7.789 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.238 -5.087 7.389 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.892 -3.878 8.520 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.435 -3.897 6.825 1.00 0.00 H new ATOM 288 N CYS A 20 -2.733 -2.412 4.822 1.00 0.00 N ATOM 289 CA CYS A 20 -2.146 -2.610 3.486 1.00 0.00 C ATOM 290 C CYS A 20 -0.673 -3.059 3.552 1.00 0.00 C ATOM 291 O CYS A 20 0.099 -2.597 4.396 1.00 0.00 O ATOM 292 CB CYS A 20 -2.253 -1.332 2.641 1.00 0.00 C ATOM 293 SG CYS A 20 -3.899 -0.774 2.123 1.00 0.00 S ATOM 0 H CYS A 20 -3.030 -1.453 5.003 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.721 -3.407 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.790 -0.522 3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.654 -1.478 1.742 1.00 0.00 H new ATOM 298 N ILE A 21 -0.271 -3.904 2.602 1.00 0.00 N ATOM 299 CA ILE A 21 1.119 -4.319 2.331 1.00 0.00 C ATOM 300 C ILE A 21 1.560 -3.809 0.952 1.00 0.00 C ATOM 301 O ILE A 21 0.724 -3.571 0.079 1.00 0.00 O ATOM 302 CB ILE A 21 1.261 -5.859 2.438 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.263 -6.625 1.538 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.134 -6.281 3.914 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.584 -8.117 1.394 1.00 0.00 C ATOM 0 H ILE A 21 -0.935 -4.344 1.964 1.00 0.00 H new ATOM 0 HA ILE A 21 1.774 -3.877 3.082 1.00 0.00 H new ATOM 0 HB ILE A 21 2.250 -6.130 2.067 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.741 -6.516 1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.254 -6.167 0.549 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.233 -7.364 3.993 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.919 -5.801 4.498 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.160 -5.977 4.297 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.158 -8.588 0.749 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.574 -8.235 0.954 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.564 -8.590 2.376 1.00 0.00 H new ATOM 317 N CYS A 22 2.862 -3.640 0.733 1.00 0.00 N ATOM 318 CA CYS A 22 3.412 -3.174 -0.544 1.00 0.00 C ATOM 319 C CYS A 22 3.595 -4.354 -1.512 1.00 0.00 C ATOM 320 O CYS A 22 4.377 -5.274 -1.248 1.00 0.00 O ATOM 321 CB CYS A 22 4.722 -2.415 -0.289 1.00 0.00 C ATOM 322 SG CYS A 22 5.322 -1.451 -1.703 1.00 0.00 S ATOM 0 H CYS A 22 3.573 -3.823 1.441 1.00 0.00 H new ATOM 0 HA CYS A 22 2.715 -2.484 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.579 -1.743 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.492 -3.131 -0.001 1.00 0.00 H new ATOM 327 N ARG A 23 2.846 -4.349 -2.620 1.00 0.00 N ATOM 328 CA ARG A 23 2.828 -5.416 -3.632 1.00 0.00 C ATOM 329 C ARG A 23 3.968 -5.251 -4.655 1.00 0.00 C ATOM 330 O ARG A 23 4.616 -4.203 -4.724 1.00 0.00 O ATOM 331 CB ARG A 23 1.445 -5.457 -4.317 1.00 0.00 C ATOM 332 CG ARG A 23 0.244 -5.566 -3.355 1.00 0.00 C ATOM 333 CD ARG A 23 0.310 -6.743 -2.373 1.00 0.00 C ATOM 334 NE ARG A 23 0.351 -8.040 -3.077 1.00 0.00 N ATOM 335 CZ ARG A 23 1.203 -9.044 -2.889 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.174 -8.998 -2.000 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.084 -10.134 -3.615 1.00 0.00 N ATOM 0 H ARG A 23 2.216 -3.580 -2.846 1.00 0.00 H new ATOM 0 HA ARG A 23 2.998 -6.371 -3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.328 -4.556 -4.920 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.421 -6.304 -5.002 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.168 -4.640 -2.785 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.669 -5.654 -3.944 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.194 -6.643 -1.744 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.557 -6.715 -1.712 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.360 -8.184 -3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.296 -8.167 -1.421 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.804 -9.793 -1.891 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.344 -10.203 -4.314 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.732 -10.910 -3.480 1.00 0.00 H new ATOM 351 N GLY A 24 4.201 -6.280 -5.481 1.00 0.00 N ATOM 352 CA GLY A 24 5.339 -6.358 -6.421 1.00 0.00 C ATOM 353 C GLY A 24 5.316 -5.331 -7.561 1.00 0.00 C ATOM 354 O GLY A 24 6.358 -5.060 -8.157 1.00 0.00 O ATOM 0 H GLY A 24 3.595 -7.100 -5.519 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.264 -6.232 -5.858 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.364 -7.358 -6.854 1.00 0.00 H new ATOM 358 N ASN A 25 4.158 -4.723 -7.835 1.00 0.00 N ATOM 359 CA ASN A 25 4.002 -3.599 -8.770 1.00 0.00 C ATOM 360 C ASN A 25 4.438 -2.227 -8.193 1.00 0.00 C ATOM 361 O ASN A 25 4.453 -1.235 -8.926 1.00 0.00 O ATOM 362 CB ASN A 25 2.545 -3.561 -9.272 1.00 0.00 C ATOM 363 CG ASN A 25 1.511 -3.167 -8.216 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.782 -3.104 -7.023 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.286 -2.894 -8.629 1.00 0.00 N ATOM 0 H ASN A 25 3.278 -5.005 -7.402 1.00 0.00 H new ATOM 0 HA ASN A 25 4.683 -3.776 -9.603 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.480 -2.858 -10.103 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.285 -4.544 -9.665 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.433 -2.631 -7.955 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.059 -2.946 -9.622 1.00 0.00 H new ATOM 372 N GLY A 26 4.778 -2.152 -6.896 1.00 0.00 N ATOM 373 CA GLY A 26 5.187 -0.922 -6.201 1.00 0.00 C ATOM 374 C GLY A 26 4.028 -0.111 -5.612 1.00 0.00 C ATOM 375 O GLY A 26 4.210 1.070 -5.324 1.00 0.00 O ATOM 0 H GLY A 26 4.776 -2.969 -6.285 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.875 -1.185 -5.398 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.738 -0.291 -6.899 1.00 0.00 H new ATOM 379 N TYR A 27 2.843 -0.713 -5.453 1.00 0.00 N ATOM 380 CA TYR A 27 1.645 -0.093 -4.864 1.00 0.00 C ATOM 381 C TYR A 27 1.051 -0.937 -3.716 1.00 0.00 C ATOM 382 O TYR A 27 1.273 -2.144 -3.615 1.00 0.00 O ATOM 383 CB TYR A 27 0.586 0.153 -5.958 1.00 0.00 C ATOM 384 CG TYR A 27 0.852 1.373 -6.820 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.923 1.394 -7.732 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.045 2.516 -6.671 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.216 2.563 -8.457 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.312 3.682 -7.413 1.00 0.00 C ATOM 389 CZ TYR A 27 1.400 3.708 -8.316 1.00 0.00 C ATOM 390 OH TYR A 27 1.680 4.837 -9.024 1.00 0.00 O ATOM 0 H TYR A 27 2.684 -1.679 -5.740 1.00 0.00 H new ATOM 0 HA TYR A 27 1.949 0.861 -4.432 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.532 -0.726 -6.600 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.390 0.262 -5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.523 0.508 -7.876 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.786 2.499 -5.982 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.066 2.586 -9.123 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.313 4.555 -7.293 1.00 0.00 H new ATOM 0 HH TYR A 27 1.020 5.529 -8.810 1.00 0.00 H new ATOM 400 N CYS A 28 0.293 -0.292 -2.830 1.00 0.00 N ATOM 401 CA CYS A 28 -0.335 -0.884 -1.644 1.00 0.00 C ATOM 402 C CYS A 28 -1.560 -1.747 -1.993 1.00 0.00 C ATOM 403 O CYS A 28 -2.373 -1.374 -2.845 1.00 0.00 O ATOM 404 CB CYS A 28 -0.705 0.255 -0.681 1.00 0.00 C ATOM 405 SG CYS A 28 0.730 1.215 -0.134 1.00 0.00 S ATOM 0 H CYS A 28 0.089 0.703 -2.922 1.00 0.00 H new ATOM 0 HA CYS A 28 0.373 -1.563 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.415 0.921 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.209 -0.163 0.190 1.00 0.00 H new ATOM 410 N GLY A 29 -1.705 -2.889 -1.312 1.00 0.00 N ATOM 411 CA GLY A 29 -2.828 -3.825 -1.461 1.00 0.00 C ATOM 412 C GLY A 29 -2.971 -4.793 -0.286 1.00 0.00 C ATOM 413 O GLY A 29 -2.344 -4.632 0.757 1.00 0.00 O ATOM 0 H GLY A 29 -1.023 -3.198 -0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.752 -3.258 -1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.695 -4.397 -2.379 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.806 -5.812 -0.437 1.00 0.00 N TER 420 NH2 A 30