USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 237 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 29 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 31 LYS NZ :NH3+ 151:sc= 0.652 (180deg=-0.0374) USER MOD Single : A 1 GLU N :NH3+ -146:sc= 0.0118 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 85:sc= 0.215 USER MOD Single : A 8 THR OG1 : rot -56:sc= -0.233! USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.32! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -136:sc= -0.0299 (180deg=-0.268) USER MOD Single : A 15 ASN : amide:sc= -7.99! C(o=-8!,f=-8!) USER MOD Single : A 16 THR OG1 : rot -66:sc= -0.756 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 144:sc= -0.349 (180deg=-2.14!) USER MOD Single : A 25 SER OG : rot 5:sc= 1.05 USER MOD Single : A 35 GLN : amide:sc= -0.0627 K(o=-0.063,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.226 3.333 11.251 1.00 15.00 N ATOM 2 CA GLU A 1 5.380 2.436 10.065 1.00 15.00 C ATOM 3 C GLU A 1 4.161 2.564 9.148 1.00 15.00 C ATOM 4 O GLU A 1 3.569 3.617 9.031 1.00 15.00 O ATOM 5 CB GLU A 1 5.477 1.017 10.633 1.00 15.00 C ATOM 6 CG GLU A 1 6.502 0.216 9.828 1.00 15.00 C ATOM 7 CD GLU A 1 5.818 -0.998 9.196 1.00 15.00 C ATOM 8 OE1 GLU A 1 4.600 -0.998 9.126 1.00 15.00 O ATOM 9 OE2 GLU A 1 6.524 -1.907 8.793 1.00 15.00 O ATOM 0 H1 GLU A 1 6.158 3.696 11.535 1.00 15.00 H new ATOM 0 H2 GLU A 1 4.605 4.130 11.005 1.00 15.00 H new ATOM 0 H3 GLU A 1 4.808 2.798 12.039 1.00 15.00 H new ATOM 0 HA GLU A 1 6.258 2.691 9.471 1.00 15.00 H new ATOM 0 HB2 GLU A 1 5.770 1.053 11.682 1.00 15.00 H new ATOM 0 HB3 GLU A 1 4.503 0.529 10.590 1.00 15.00 H new ATOM 0 HG2 GLU A 1 6.942 0.843 9.053 1.00 15.00 H new ATOM 0 HG3 GLU A 1 7.316 -0.108 10.476 1.00 15.00 H new ATOM 18 N VAL A 2 3.781 1.498 8.497 1.00 15.00 N ATOM 19 CA VAL A 2 2.600 1.564 7.590 1.00 15.00 C ATOM 20 C VAL A 2 1.354 1.979 8.373 1.00 15.00 C ATOM 21 O VAL A 2 0.528 2.731 7.894 1.00 15.00 O ATOM 22 CB VAL A 2 2.436 0.147 7.039 1.00 15.00 C ATOM 23 CG1 VAL A 2 1.226 0.101 6.104 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.694 -0.251 6.264 1.00 15.00 C ATOM 0 H VAL A 2 4.236 0.587 8.554 1.00 15.00 H new ATOM 0 HA VAL A 2 2.736 2.296 6.794 1.00 15.00 H new ATOM 0 HB VAL A 2 2.285 -0.548 7.865 1.00 15.00 H new ATOM 0 HG11 VAL A 2 1.108 -0.909 5.711 1.00 15.00 H new ATOM 0 HG12 VAL A 2 0.329 0.382 6.656 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.377 0.797 5.279 1.00 15.00 H new ATOM 0 HG21 VAL A 2 3.575 -1.261 5.872 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.847 0.443 5.438 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.557 -0.219 6.929 1.00 15.00 H new ATOM 34 N THR A 3 1.214 1.492 9.577 1.00 15.00 N ATOM 35 CA THR A 3 0.021 1.853 10.397 1.00 15.00 C ATOM 36 C THR A 3 -1.235 1.851 9.522 1.00 15.00 C ATOM 37 O THR A 3 -1.770 2.890 9.182 1.00 15.00 O ATOM 38 CB THR A 3 0.314 3.258 10.923 1.00 15.00 C ATOM 39 OG1 THR A 3 1.636 3.300 11.440 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.682 3.610 12.028 1.00 15.00 C ATOM 0 H THR A 3 1.875 0.859 10.028 1.00 15.00 H new ATOM 0 HA THR A 3 -0.157 1.147 11.208 1.00 15.00 H new ATOM 0 HB THR A 3 0.218 3.979 10.111 1.00 15.00 H new ATOM 0 HG1 THR A 3 2.267 3.478 10.711 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.472 4.612 12.402 1.00 15.00 H new ATOM 0 HG22 THR A 3 -1.696 3.577 11.628 1.00 15.00 H new ATOM 0 HG23 THR A 3 -0.590 2.892 12.843 1.00 15.00 H new ATOM 48 N CYS A 4 -1.703 0.694 9.142 1.00 15.00 N ATOM 49 CA CYS A 4 -2.915 0.625 8.275 1.00 15.00 C ATOM 50 C CYS A 4 -3.606 -0.737 8.445 1.00 15.00 C ATOM 51 O CYS A 4 -3.065 -1.651 9.035 1.00 15.00 O ATOM 52 CB CYS A 4 -2.364 0.826 6.850 1.00 15.00 C ATOM 53 SG CYS A 4 -3.320 -0.121 5.633 1.00 15.00 S ATOM 0 H CYS A 4 -1.299 -0.208 9.394 1.00 15.00 H new ATOM 0 HA CYS A 4 -3.672 1.370 8.520 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -2.392 1.885 6.593 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -1.319 0.517 6.815 1.00 15.00 H new ATOM 58 N GLU A 5 -4.799 -0.874 7.929 1.00 15.00 N ATOM 59 CA GLU A 5 -5.532 -2.168 8.053 1.00 15.00 C ATOM 60 C GLU A 5 -5.169 -3.097 6.890 1.00 15.00 C ATOM 61 O GLU A 5 -4.857 -2.644 5.808 1.00 15.00 O ATOM 62 CB GLU A 5 -7.013 -1.790 7.990 1.00 15.00 C ATOM 63 CG GLU A 5 -7.446 -1.172 9.322 1.00 15.00 C ATOM 64 CD GLU A 5 -8.972 -1.194 9.421 1.00 15.00 C ATOM 65 OE1 GLU A 5 -9.616 -0.903 8.426 1.00 15.00 O ATOM 66 OE2 GLU A 5 -9.472 -1.502 10.491 1.00 15.00 O ATOM 0 H GLU A 5 -5.299 -0.142 7.425 1.00 15.00 H new ATOM 0 HA GLU A 5 -5.282 -2.697 8.973 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.183 -1.083 7.178 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -7.615 -2.673 7.775 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -7.009 -1.727 10.152 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -7.081 -0.148 9.396 1.00 15.00 H new ATOM 73 N PRO A 6 -5.225 -4.372 7.158 1.00 15.00 N ATOM 74 CA PRO A 6 -4.896 -5.387 6.124 1.00 15.00 C ATOM 75 C PRO A 6 -5.980 -5.435 5.043 1.00 15.00 C ATOM 76 O PRO A 6 -7.159 -5.346 5.327 1.00 15.00 O ATOM 77 CB PRO A 6 -4.850 -6.696 6.910 1.00 15.00 C ATOM 78 CG PRO A 6 -5.711 -6.453 8.110 1.00 15.00 C ATOM 79 CD PRO A 6 -5.599 -4.986 8.435 1.00 15.00 C ATOM 0 HA PRO A 6 -3.964 -5.174 5.601 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -5.227 -7.528 6.315 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -3.830 -6.948 7.200 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.746 -6.726 7.905 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -5.382 -7.062 8.952 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.541 -4.586 8.810 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -4.847 -4.803 9.202 1.00 15.00 H new ATOM 87 N GLY A 7 -5.587 -5.575 3.805 1.00 15.00 N ATOM 88 CA GLY A 7 -6.588 -5.629 2.702 1.00 15.00 C ATOM 89 C GLY A 7 -7.258 -4.263 2.555 1.00 15.00 C ATOM 90 O GLY A 7 -8.429 -4.102 2.834 1.00 15.00 O ATOM 0 H GLY A 7 -4.614 -5.654 3.510 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.101 -5.910 1.768 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.337 -6.392 2.913 1.00 15.00 H new ATOM 94 N THR A 8 -6.524 -3.274 2.121 1.00 15.00 N ATOM 95 CA THR A 8 -7.124 -1.916 1.961 1.00 15.00 C ATOM 96 C THR A 8 -6.223 -1.018 1.107 1.00 15.00 C ATOM 97 O THR A 8 -6.697 -0.151 0.401 1.00 15.00 O ATOM 98 CB THR A 8 -7.233 -1.355 3.381 1.00 15.00 C ATOM 99 OG1 THR A 8 -7.498 -2.411 4.293 1.00 15.00 O ATOM 100 CG2 THR A 8 -8.367 -0.331 3.440 1.00 15.00 C ATOM 0 H THR A 8 -5.538 -3.346 1.871 1.00 15.00 H new ATOM 0 HA THR A 8 -8.090 -1.961 1.459 1.00 15.00 H new ATOM 0 HB THR A 8 -6.294 -0.872 3.652 1.00 15.00 H new ATOM 0 HG1 THR A 8 -8.304 -2.892 4.011 1.00 15.00 H new ATOM 0 HG21 THR A 8 -8.444 0.068 4.451 1.00 15.00 H new ATOM 0 HG22 THR A 8 -8.160 0.482 2.744 1.00 15.00 H new ATOM 0 HG23 THR A 8 -9.306 -0.812 3.167 1.00 15.00 H new ATOM 108 N THR A 9 -4.932 -1.215 1.181 1.00 15.00 N ATOM 109 CA THR A 9 -3.975 -0.379 0.391 1.00 15.00 C ATOM 110 C THR A 9 -4.318 1.110 0.516 1.00 15.00 C ATOM 111 O THR A 9 -5.279 1.488 1.153 1.00 15.00 O ATOM 112 CB THR A 9 -4.091 -0.868 -1.061 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.941 -0.449 -1.784 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.348 -0.304 -1.734 1.00 15.00 C ATOM 0 H THR A 9 -4.493 -1.929 1.763 1.00 15.00 H new ATOM 0 HA THR A 9 -2.953 -0.482 0.756 1.00 15.00 H new ATOM 0 HB THR A 9 -4.163 -1.956 -1.058 1.00 15.00 H new ATOM 0 HG1 THR A 9 -3.007 -0.759 -2.711 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.405 -0.666 -2.760 1.00 15.00 H new ATOM 0 HG22 THR A 9 -6.232 -0.629 -1.185 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.302 0.785 -1.736 1.00 15.00 H new ATOM 122 N PHE A 10 -3.524 1.959 -0.083 1.00 15.00 N ATOM 123 CA PHE A 10 -3.789 3.425 0.003 1.00 15.00 C ATOM 124 C PHE A 10 -2.663 4.205 -0.677 1.00 15.00 C ATOM 125 O PHE A 10 -1.817 3.641 -1.343 1.00 15.00 O ATOM 126 CB PHE A 10 -3.815 3.741 1.500 1.00 15.00 C ATOM 127 CG PHE A 10 -2.596 3.146 2.161 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.393 3.862 2.184 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.667 1.879 2.753 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.261 3.311 2.797 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.534 1.328 3.365 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.332 2.044 3.388 1.00 15.00 C ATOM 0 H PHE A 10 -2.702 1.699 -0.629 1.00 15.00 H new ATOM 0 HA PHE A 10 -4.720 3.701 -0.491 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.836 4.820 1.655 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.721 3.337 1.952 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -1.338 4.840 1.729 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.595 1.327 2.738 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.667 3.864 2.814 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.588 0.350 3.819 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.541 1.619 3.862 1.00 15.00 H new ATOM 142 N LYS A 11 -2.642 5.499 -0.509 1.00 15.00 N ATOM 143 CA LYS A 11 -1.571 6.319 -1.137 1.00 15.00 C ATOM 144 C LYS A 11 -0.741 7.011 -0.050 1.00 15.00 C ATOM 145 O LYS A 11 -1.251 7.372 0.992 1.00 15.00 O ATOM 146 CB LYS A 11 -2.316 7.350 -1.982 1.00 15.00 C ATOM 147 CG LYS A 11 -2.662 6.741 -3.342 1.00 15.00 C ATOM 148 CD LYS A 11 -3.995 7.310 -3.833 1.00 15.00 C ATOM 149 CE LYS A 11 -4.292 6.782 -5.240 1.00 15.00 C ATOM 150 NZ LYS A 11 -5.690 7.210 -5.526 1.00 15.00 N ATOM 0 H LYS A 11 -3.324 6.024 0.039 1.00 15.00 H new ATOM 0 HA LYS A 11 -0.881 5.723 -1.735 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -3.226 7.666 -1.471 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -1.700 8.239 -2.116 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -1.874 6.961 -4.062 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -2.726 5.656 -3.261 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -4.796 7.027 -3.151 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -3.955 8.399 -3.843 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -3.596 7.194 -5.971 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -4.195 5.697 -5.283 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -5.966 6.884 -6.474 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -6.331 6.798 -4.818 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -5.751 8.247 -5.485 1.00 15.00 H new ATOM 164 N ASP A 12 0.531 7.196 -0.278 1.00 15.00 N ATOM 165 CA ASP A 12 1.378 7.862 0.753 1.00 15.00 C ATOM 166 C ASP A 12 2.409 8.776 0.092 1.00 15.00 C ATOM 167 O ASP A 12 2.469 9.960 0.361 1.00 15.00 O ATOM 168 CB ASP A 12 2.070 6.718 1.493 1.00 15.00 C ATOM 169 CG ASP A 12 2.254 7.098 2.964 1.00 15.00 C ATOM 170 OD1 ASP A 12 1.560 7.994 3.416 1.00 15.00 O ATOM 171 OD2 ASP A 12 3.086 6.485 3.614 1.00 15.00 O ATOM 0 H ASP A 12 1.019 6.916 -1.129 1.00 15.00 H new ATOM 0 HA ASP A 12 0.791 8.489 1.424 1.00 15.00 H new ATOM 0 HB2 ASP A 12 1.476 5.807 1.413 1.00 15.00 H new ATOM 0 HB3 ASP A 12 3.038 6.508 1.037 1.00 15.00 H new ATOM 176 N LYS A 13 3.224 8.236 -0.767 1.00 15.00 N ATOM 177 CA LYS A 13 4.256 9.074 -1.443 1.00 15.00 C ATOM 178 C LYS A 13 4.022 9.094 -2.958 1.00 15.00 C ATOM 179 O LYS A 13 2.914 9.286 -3.420 1.00 15.00 O ATOM 180 CB LYS A 13 5.588 8.404 -1.103 1.00 15.00 C ATOM 181 CG LYS A 13 5.741 8.333 0.415 1.00 15.00 C ATOM 182 CD LYS A 13 7.162 8.743 0.805 1.00 15.00 C ATOM 183 CE LYS A 13 7.247 10.269 0.903 1.00 15.00 C ATOM 184 NZ LYS A 13 6.645 10.609 2.223 1.00 15.00 N ATOM 0 H LYS A 13 3.222 7.251 -1.032 1.00 15.00 H new ATOM 0 HA LYS A 13 4.228 10.113 -1.114 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.625 7.402 -1.531 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.414 8.967 -1.538 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.017 8.991 0.895 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.534 7.322 0.765 1.00 15.00 H new ATOM 0 HD2 LYS A 13 7.433 8.291 1.759 1.00 15.00 H new ATOM 0 HD3 LYS A 13 7.873 8.376 0.065 1.00 15.00 H new ATOM 0 HE2 LYS A 13 8.280 10.611 0.842 1.00 15.00 H new ATOM 0 HE3 LYS A 13 6.704 10.747 0.088 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 6.010 11.425 2.115 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 6.104 9.795 2.578 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 7.400 10.845 2.898 1.00 15.00 H new ATOM 198 N CYS A 14 5.055 8.907 -3.738 1.00 15.00 N ATOM 199 CA CYS A 14 4.886 8.928 -5.220 1.00 15.00 C ATOM 200 C CYS A 14 4.099 7.703 -5.701 1.00 15.00 C ATOM 201 O CYS A 14 3.831 7.556 -6.876 1.00 15.00 O ATOM 202 CB CYS A 14 6.311 8.901 -5.774 1.00 15.00 C ATOM 203 SG CYS A 14 6.942 10.593 -5.899 1.00 15.00 S ATOM 0 H CYS A 14 6.007 8.741 -3.412 1.00 15.00 H new ATOM 0 HA CYS A 14 4.326 9.802 -5.554 1.00 15.00 H new ATOM 0 HB2 CYS A 14 6.954 8.309 -5.123 1.00 15.00 H new ATOM 0 HB3 CYS A 14 6.323 8.424 -6.754 1.00 15.00 H new ATOM 208 N ASN A 15 3.728 6.819 -4.812 1.00 15.00 N ATOM 209 CA ASN A 15 2.964 5.613 -5.250 1.00 15.00 C ATOM 210 C ASN A 15 2.011 5.141 -4.149 1.00 15.00 C ATOM 211 O ASN A 15 1.839 5.789 -3.135 1.00 15.00 O ATOM 212 CB ASN A 15 4.024 4.548 -5.522 1.00 15.00 C ATOM 213 CG ASN A 15 4.498 4.658 -6.971 1.00 15.00 C ATOM 214 OD1 ASN A 15 5.110 5.636 -7.350 1.00 15.00 O ATOM 215 ND2 ASN A 15 4.237 3.688 -7.805 1.00 15.00 N ATOM 0 H ASN A 15 3.918 6.878 -3.812 1.00 15.00 H new ATOM 0 HA ASN A 15 2.351 5.821 -6.127 1.00 15.00 H new ATOM 0 HB2 ASN A 15 4.866 4.676 -4.842 1.00 15.00 H new ATOM 0 HB3 ASN A 15 3.613 3.555 -5.337 1.00 15.00 H new ATOM 0 HD21 ASN A 15 4.547 3.752 -8.775 1.00 15.00 H new ATOM 0 HD22 ASN A 15 3.723 2.866 -7.487 1.00 15.00 H new ATOM 222 N THR A 16 1.395 4.008 -4.348 1.00 15.00 N ATOM 223 CA THR A 16 0.452 3.470 -3.325 1.00 15.00 C ATOM 224 C THR A 16 1.153 2.380 -2.508 1.00 15.00 C ATOM 225 O THR A 16 2.180 1.866 -2.898 1.00 15.00 O ATOM 226 CB THR A 16 -0.726 2.908 -4.144 1.00 15.00 C ATOM 227 OG1 THR A 16 -1.791 3.849 -4.135 1.00 15.00 O ATOM 228 CG2 THR A 16 -1.221 1.581 -3.555 1.00 15.00 C ATOM 0 H THR A 16 1.505 3.428 -5.180 1.00 15.00 H new ATOM 0 HA THR A 16 0.112 4.219 -2.609 1.00 15.00 H new ATOM 0 HB THR A 16 -0.386 2.729 -5.164 1.00 15.00 H new ATOM 0 HG1 THR A 16 -2.145 3.934 -3.225 1.00 15.00 H new ATOM 0 HG21 THR A 16 -2.053 1.206 -4.152 1.00 15.00 H new ATOM 0 HG22 THR A 16 -0.410 0.853 -3.565 1.00 15.00 H new ATOM 0 HG23 THR A 16 -1.553 1.740 -2.529 1.00 15.00 H new ATOM 236 N CYS A 17 0.604 2.025 -1.380 1.00 15.00 N ATOM 237 CA CYS A 17 1.241 0.970 -0.544 1.00 15.00 C ATOM 238 C CYS A 17 0.214 -0.094 -0.151 1.00 15.00 C ATOM 239 O CYS A 17 -0.501 0.051 0.821 1.00 15.00 O ATOM 240 CB CYS A 17 1.755 1.704 0.692 1.00 15.00 C ATOM 241 SG CYS A 17 3.334 0.983 1.205 1.00 15.00 S ATOM 0 H CYS A 17 -0.257 2.419 -1.001 1.00 15.00 H new ATOM 0 HA CYS A 17 2.040 0.452 -1.074 1.00 15.00 H new ATOM 0 HB2 CYS A 17 1.881 2.764 0.473 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.029 1.630 1.501 1.00 15.00 H new ATOM 246 N ARG A 18 0.139 -1.162 -0.895 1.00 15.00 N ATOM 247 CA ARG A 18 -0.838 -2.236 -0.559 1.00 15.00 C ATOM 248 C ARG A 18 -0.626 -2.700 0.881 1.00 15.00 C ATOM 249 O ARG A 18 0.447 -3.128 1.258 1.00 15.00 O ATOM 250 CB ARG A 18 -0.539 -3.369 -1.543 1.00 15.00 C ATOM 251 CG ARG A 18 -1.849 -3.873 -2.154 1.00 15.00 C ATOM 252 CD ARG A 18 -2.683 -4.566 -1.076 1.00 15.00 C ATOM 253 NE ARG A 18 -2.304 -6.005 -1.161 1.00 15.00 N ATOM 254 CZ ARG A 18 -3.231 -6.923 -1.174 1.00 15.00 C ATOM 255 NH1 ARG A 18 -4.387 -6.689 -0.617 1.00 15.00 N ATOM 256 NH2 ARG A 18 -3.002 -8.075 -1.744 1.00 15.00 N ATOM 0 H ARG A 18 0.711 -1.338 -1.721 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.871 -1.898 -0.636 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.129 -3.016 -2.329 1.00 15.00 H new ATOM 0 HB3 ARG A 18 -0.027 -4.184 -1.031 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -2.407 -3.040 -2.581 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -1.639 -4.567 -2.968 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -2.468 -4.159 -0.088 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -3.750 -4.428 -1.252 1.00 15.00 H new ATOM 0 HE ARG A 18 -1.321 -6.272 -1.209 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -4.566 -5.789 -0.172 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -5.112 -7.406 -0.627 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -2.098 -8.258 -2.179 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -3.727 -8.792 -1.754 1.00 15.00 H new ATOM 270 N CYS A 19 -1.642 -2.608 1.689 1.00 15.00 N ATOM 271 CA CYS A 19 -1.508 -3.034 3.108 1.00 15.00 C ATOM 272 C CYS A 19 -1.496 -4.562 3.206 1.00 15.00 C ATOM 273 O CYS A 19 -2.407 -5.229 2.756 1.00 15.00 O ATOM 274 CB CYS A 19 -2.739 -2.453 3.800 1.00 15.00 C ATOM 275 SG CYS A 19 -2.277 -1.842 5.438 1.00 15.00 S ATOM 0 H CYS A 19 -2.563 -2.255 1.428 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.580 -2.688 3.564 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -3.157 -1.643 3.202 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.513 -3.215 3.889 1.00 15.00 H new ATOM 280 N GLY A 20 -0.471 -5.120 3.789 1.00 15.00 N ATOM 281 CA GLY A 20 -0.398 -6.603 3.914 1.00 15.00 C ATOM 282 C GLY A 20 -1.580 -7.107 4.745 1.00 15.00 C ATOM 283 O GLY A 20 -2.157 -6.379 5.528 1.00 15.00 O ATOM 0 H GLY A 20 0.320 -4.612 4.185 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -0.413 -7.063 2.926 1.00 15.00 H new ATOM 0 HA3 GLY A 20 0.541 -6.892 4.386 1.00 15.00 H new ATOM 287 N SER A 21 -1.945 -8.350 4.581 1.00 15.00 N ATOM 288 CA SER A 21 -3.089 -8.902 5.362 1.00 15.00 C ATOM 289 C SER A 21 -2.736 -8.948 6.850 1.00 15.00 C ATOM 290 O SER A 21 -3.576 -9.190 7.693 1.00 15.00 O ATOM 291 CB SER A 21 -3.291 -10.316 4.819 1.00 15.00 C ATOM 292 OG SER A 21 -4.632 -10.725 5.057 1.00 15.00 O ATOM 0 H SER A 21 -1.500 -9.007 3.940 1.00 15.00 H new ATOM 0 HA SER A 21 -3.988 -8.294 5.265 1.00 15.00 H new ATOM 0 HB2 SER A 21 -3.075 -10.342 3.751 1.00 15.00 H new ATOM 0 HB3 SER A 21 -2.598 -11.005 5.301 1.00 15.00 H new ATOM 0 HG SER A 21 -4.764 -11.631 4.708 1.00 15.00 H new ATOM 298 N ASP A 22 -1.496 -8.715 7.175 1.00 15.00 N ATOM 299 CA ASP A 22 -1.079 -8.741 8.604 1.00 15.00 C ATOM 300 C ASP A 22 -0.945 -7.312 9.134 1.00 15.00 C ATOM 301 O ASP A 22 -0.464 -7.085 10.225 1.00 15.00 O ATOM 302 CB ASP A 22 0.279 -9.445 8.605 1.00 15.00 C ATOM 303 CG ASP A 22 0.140 -10.816 7.941 1.00 15.00 C ATOM 304 OD1 ASP A 22 -0.711 -11.576 8.373 1.00 15.00 O ATOM 305 OD2 ASP A 22 0.883 -11.080 7.011 1.00 15.00 O ATOM 0 H ASP A 22 -0.751 -8.507 6.510 1.00 15.00 H new ATOM 0 HA ASP A 22 -1.802 -9.251 9.241 1.00 15.00 H new ATOM 0 HB2 ASP A 22 1.014 -8.843 8.071 1.00 15.00 H new ATOM 0 HB3 ASP A 22 0.642 -9.558 9.627 1.00 15.00 H new ATOM 310 N GLY A 23 -1.369 -6.347 8.364 1.00 15.00 N ATOM 311 CA GLY A 23 -1.269 -4.934 8.821 1.00 15.00 C ATOM 312 C GLY A 23 0.176 -4.622 9.208 1.00 15.00 C ATOM 313 O GLY A 23 1.064 -5.436 9.040 1.00 15.00 O ATOM 0 H GLY A 23 -1.780 -6.477 7.439 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -1.598 -4.261 8.029 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -1.928 -4.769 9.673 1.00 15.00 H new ATOM 317 N LYS A 24 0.422 -3.450 9.727 1.00 15.00 N ATOM 318 CA LYS A 24 1.812 -3.088 10.125 1.00 15.00 C ATOM 319 C LYS A 24 2.800 -3.526 9.041 1.00 15.00 C ATOM 320 O LYS A 24 3.954 -3.794 9.310 1.00 15.00 O ATOM 321 CB LYS A 24 2.064 -3.856 11.423 1.00 15.00 C ATOM 322 CG LYS A 24 2.102 -2.878 12.599 1.00 15.00 C ATOM 323 CD LYS A 24 0.864 -1.980 12.554 1.00 15.00 C ATOM 324 CE LYS A 24 0.066 -2.144 13.851 1.00 15.00 C ATOM 325 NZ LYS A 24 1.054 -1.922 14.946 1.00 15.00 N ATOM 0 H LYS A 24 -0.279 -2.728 9.893 1.00 15.00 H new ATOM 0 HA LYS A 24 1.939 -2.014 10.257 1.00 15.00 H new ATOM 0 HB2 LYS A 24 1.279 -4.596 11.578 1.00 15.00 H new ATOM 0 HB3 LYS A 24 3.006 -4.400 11.359 1.00 15.00 H new ATOM 0 HG2 LYS A 24 2.133 -3.426 13.541 1.00 15.00 H new ATOM 0 HG3 LYS A 24 3.007 -2.272 12.553 1.00 15.00 H new ATOM 0 HD2 LYS A 24 1.161 -0.939 12.427 1.00 15.00 H new ATOM 0 HD3 LYS A 24 0.243 -2.241 11.697 1.00 15.00 H new ATOM 0 HE2 LYS A 24 -0.751 -1.424 13.905 1.00 15.00 H new ATOM 0 HE3 LYS A 24 -0.379 -3.137 13.917 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 0.592 -1.427 15.735 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 1.417 -2.839 15.277 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 1.843 -1.345 14.590 1.00 15.00 H new ATOM 339 N SER A 25 2.353 -3.599 7.817 1.00 15.00 N ATOM 340 CA SER A 25 3.263 -4.017 6.714 1.00 15.00 C ATOM 341 C SER A 25 2.606 -3.743 5.358 1.00 15.00 C ATOM 342 O SER A 25 1.413 -3.901 5.193 1.00 15.00 O ATOM 343 CB SER A 25 3.469 -5.518 6.915 1.00 15.00 C ATOM 344 OG SER A 25 4.471 -5.725 7.902 1.00 15.00 O ATOM 0 H SER A 25 1.396 -3.387 7.533 1.00 15.00 H new ATOM 0 HA SER A 25 4.207 -3.472 6.728 1.00 15.00 H new ATOM 0 HB2 SER A 25 2.535 -5.987 7.224 1.00 15.00 H new ATOM 0 HB3 SER A 25 3.765 -5.985 5.976 1.00 15.00 H new ATOM 0 HG SER A 25 4.738 -4.862 8.283 1.00 15.00 H new ATOM 350 N ALA A 26 3.375 -3.334 4.387 1.00 15.00 N ATOM 351 CA ALA A 26 2.790 -3.050 3.046 1.00 15.00 C ATOM 352 C ALA A 26 3.782 -3.425 1.943 1.00 15.00 C ATOM 353 O ALA A 26 4.830 -3.986 2.198 1.00 15.00 O ATOM 354 CB ALA A 26 2.527 -1.544 3.037 1.00 15.00 C ATOM 0 H ALA A 26 4.381 -3.184 4.463 1.00 15.00 H new ATOM 0 HA ALA A 26 1.882 -3.625 2.865 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.094 -1.256 2.079 1.00 15.00 H new ATOM 0 HB2 ALA A 26 1.834 -1.291 3.839 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.465 -1.010 3.187 1.00 15.00 H new ATOM 360 N ALA A 27 3.460 -3.114 0.719 1.00 15.00 N ATOM 361 CA ALA A 27 4.380 -3.443 -0.406 1.00 15.00 C ATOM 362 C ALA A 27 4.931 -2.158 -1.013 1.00 15.00 C ATOM 363 O ALA A 27 6.115 -2.017 -1.248 1.00 15.00 O ATOM 364 CB ALA A 27 3.508 -4.170 -1.427 1.00 15.00 C ATOM 0 H ALA A 27 2.596 -2.644 0.448 1.00 15.00 H new ATOM 0 HA ALA A 27 5.229 -4.047 -0.086 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.113 -4.448 -2.290 1.00 15.00 H new ATOM 0 HB2 ALA A 27 3.089 -5.068 -0.974 1.00 15.00 H new ATOM 0 HB3 ALA A 27 2.699 -3.514 -1.747 1.00 15.00 H new ATOM 370 N CYS A 28 4.067 -1.224 -1.274 1.00 15.00 N ATOM 371 CA CYS A 28 4.509 0.062 -1.874 1.00 15.00 C ATOM 372 C CYS A 28 5.182 -0.184 -3.225 1.00 15.00 C ATOM 373 O CYS A 28 6.365 -0.449 -3.299 1.00 15.00 O ATOM 374 CB CYS A 28 5.509 0.660 -0.880 1.00 15.00 C ATOM 375 SG CYS A 28 4.703 1.960 0.088 1.00 15.00 S ATOM 0 H CYS A 28 3.065 -1.295 -1.097 1.00 15.00 H new ATOM 0 HA CYS A 28 3.669 0.733 -2.053 1.00 15.00 H new ATOM 0 HB2 CYS A 28 5.888 -0.118 -0.218 1.00 15.00 H new ATOM 0 HB3 CYS A 28 6.367 1.069 -1.414 1.00 15.00 H new ATOM 380 N THR A 29 4.444 -0.081 -4.298 1.00 15.00 N ATOM 381 CA THR A 29 5.055 -0.288 -5.645 1.00 15.00 C ATOM 382 C THR A 29 5.716 1.016 -6.104 1.00 15.00 C ATOM 383 O THR A 29 5.562 1.446 -7.230 1.00 15.00 O ATOM 384 CB THR A 29 3.887 -0.657 -6.563 1.00 15.00 C ATOM 385 OG1 THR A 29 4.392 -1.204 -7.773 1.00 15.00 O ATOM 386 CG2 THR A 29 3.058 0.592 -6.871 1.00 15.00 C ATOM 0 H THR A 29 3.448 0.137 -4.301 1.00 15.00 H new ATOM 0 HA THR A 29 5.822 -1.063 -5.648 1.00 15.00 H new ATOM 0 HB THR A 29 3.255 -1.393 -6.066 1.00 15.00 H new ATOM 0 HG1 THR A 29 3.645 -1.442 -8.361 1.00 15.00 H new ATOM 0 HG21 THR A 29 2.228 0.325 -7.525 1.00 15.00 H new ATOM 0 HG22 THR A 29 2.669 1.009 -5.942 1.00 15.00 H new ATOM 0 HG23 THR A 29 3.686 1.333 -7.366 1.00 15.00 H new ATOM 394 N LEU A 30 6.426 1.657 -5.218 1.00 15.00 N ATOM 395 CA LEU A 30 7.078 2.948 -5.553 1.00 15.00 C ATOM 396 C LEU A 30 8.448 2.742 -6.215 1.00 15.00 C ATOM 397 O LEU A 30 9.066 1.702 -6.106 1.00 15.00 O ATOM 398 CB LEU A 30 7.213 3.655 -4.198 1.00 15.00 C ATOM 399 CG LEU A 30 8.476 3.191 -3.457 1.00 15.00 C ATOM 400 CD1 LEU A 30 8.500 3.819 -2.063 1.00 15.00 C ATOM 401 CD2 LEU A 30 8.486 1.668 -3.301 1.00 15.00 C ATOM 0 H LEU A 30 6.583 1.334 -4.263 1.00 15.00 H new ATOM 0 HA LEU A 30 6.502 3.526 -6.275 1.00 15.00 H new ATOM 0 HB2 LEU A 30 7.252 4.734 -4.349 1.00 15.00 H new ATOM 0 HB3 LEU A 30 6.333 3.450 -3.588 1.00 15.00 H new ATOM 0 HG LEU A 30 9.347 3.498 -4.035 1.00 15.00 H new ATOM 0 HD11 LEU A 30 9.395 3.493 -1.532 1.00 15.00 H new ATOM 0 HD12 LEU A 30 8.507 4.905 -2.153 1.00 15.00 H new ATOM 0 HD13 LEU A 30 7.615 3.507 -1.508 1.00 15.00 H new ATOM 0 HD21 LEU A 30 9.390 1.362 -2.774 1.00 15.00 H new ATOM 0 HD22 LEU A 30 7.610 1.355 -2.733 1.00 15.00 H new ATOM 0 HD23 LEU A 30 8.465 1.201 -4.286 1.00 15.00 H new ATOM 413 N LYS A 31 8.920 3.744 -6.900 1.00 15.00 N ATOM 414 CA LYS A 31 10.242 3.652 -7.574 1.00 15.00 C ATOM 415 C LYS A 31 10.974 4.981 -7.397 1.00 15.00 C ATOM 416 O LYS A 31 11.106 5.759 -8.321 1.00 15.00 O ATOM 417 CB LYS A 31 9.916 3.412 -9.046 1.00 15.00 C ATOM 418 CG LYS A 31 9.950 1.912 -9.341 1.00 15.00 C ATOM 419 CD LYS A 31 8.671 1.513 -10.080 1.00 15.00 C ATOM 420 CE LYS A 31 7.453 1.913 -9.245 1.00 15.00 C ATOM 421 NZ LYS A 31 6.338 1.079 -9.770 1.00 15.00 N ATOM 0 H LYS A 31 8.439 4.635 -7.023 1.00 15.00 H new ATOM 0 HA LYS A 31 10.877 2.863 -7.172 1.00 15.00 H new ATOM 0 HB2 LYS A 31 8.932 3.817 -9.282 1.00 15.00 H new ATOM 0 HB3 LYS A 31 10.635 3.934 -9.678 1.00 15.00 H new ATOM 0 HG2 LYS A 31 10.824 1.668 -9.945 1.00 15.00 H new ATOM 0 HG3 LYS A 31 10.038 1.349 -8.412 1.00 15.00 H new ATOM 0 HD2 LYS A 31 8.634 2.001 -11.054 1.00 15.00 H new ATOM 0 HD3 LYS A 31 8.664 0.438 -10.262 1.00 15.00 H new ATOM 0 HE2 LYS A 31 7.622 1.725 -8.185 1.00 15.00 H new ATOM 0 HE3 LYS A 31 7.234 2.976 -9.349 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 5.648 0.905 -9.012 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 5.872 1.577 -10.555 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 6.714 0.171 -10.111 1.00 15.00 H new ATOM 435 N ALA A 32 11.421 5.263 -6.204 1.00 15.00 N ATOM 436 CA ALA A 32 12.110 6.560 -5.953 1.00 15.00 C ATOM 437 C ALA A 32 11.082 7.688 -6.038 1.00 15.00 C ATOM 438 O ALA A 32 10.088 7.579 -6.729 1.00 15.00 O ATOM 439 CB ALA A 32 13.154 6.694 -7.061 1.00 15.00 C ATOM 0 H ALA A 32 11.339 4.651 -5.392 1.00 15.00 H new ATOM 0 HA ALA A 32 12.578 6.606 -4.970 1.00 15.00 H new ATOM 0 HB1 ALA A 32 13.699 7.630 -6.936 1.00 15.00 H new ATOM 0 HB2 ALA A 32 13.851 5.858 -7.007 1.00 15.00 H new ATOM 0 HB3 ALA A 32 12.657 6.690 -8.031 1.00 15.00 H new ATOM 445 N CYS A 33 11.296 8.763 -5.338 1.00 15.00 N ATOM 446 CA CYS A 33 10.306 9.878 -5.386 1.00 15.00 C ATOM 447 C CYS A 33 10.987 11.217 -5.088 1.00 15.00 C ATOM 448 O CYS A 33 11.478 11.435 -3.999 1.00 15.00 O ATOM 449 CB CYS A 33 9.286 9.539 -4.299 1.00 15.00 C ATOM 450 SG CYS A 33 8.034 10.845 -4.217 1.00 15.00 S ATOM 0 H CYS A 33 12.106 8.921 -4.738 1.00 15.00 H new ATOM 0 HA CYS A 33 9.844 9.977 -6.368 1.00 15.00 H new ATOM 0 HB2 CYS A 33 8.814 8.581 -4.515 1.00 15.00 H new ATOM 0 HB3 CYS A 33 9.785 9.438 -3.335 1.00 15.00 H new ATOM 455 N PRO A 34 10.989 12.072 -6.075 1.00 15.00 N ATOM 456 CA PRO A 34 11.610 13.409 -5.920 1.00 15.00 C ATOM 457 C PRO A 34 10.715 14.309 -5.067 1.00 15.00 C ATOM 458 O PRO A 34 11.097 15.395 -4.678 1.00 15.00 O ATOM 459 CB PRO A 34 11.701 13.930 -7.351 1.00 15.00 C ATOM 460 CG PRO A 34 10.629 13.203 -8.101 1.00 15.00 C ATOM 461 CD PRO A 34 10.417 11.879 -7.412 1.00 15.00 C ATOM 0 HA PRO A 34 12.579 13.380 -5.422 1.00 15.00 H new ATOM 0 HB2 PRO A 34 11.546 15.008 -7.388 1.00 15.00 H new ATOM 0 HB3 PRO A 34 12.684 13.734 -7.780 1.00 15.00 H new ATOM 0 HG2 PRO A 34 9.706 13.783 -8.111 1.00 15.00 H new ATOM 0 HG3 PRO A 34 10.922 13.053 -9.140 1.00 15.00 H new ATOM 0 HD2 PRO A 34 9.359 11.623 -7.359 1.00 15.00 H new ATOM 0 HD3 PRO A 34 10.915 11.069 -7.945 1.00 15.00 H new ATOM 469 N GLN A 35 9.523 13.863 -4.772 1.00 15.00 N ATOM 470 CA GLN A 35 8.598 14.688 -3.943 1.00 15.00 C ATOM 471 C GLN A 35 7.289 13.931 -3.702 1.00 15.00 C ATOM 472 O GLN A 35 6.725 13.439 -4.666 1.00 15.00 O ATOM 473 CB GLN A 35 8.344 15.950 -4.770 1.00 15.00 C ATOM 474 CG GLN A 35 7.556 16.960 -3.932 1.00 15.00 C ATOM 475 CD GLN A 35 8.506 17.683 -2.974 1.00 15.00 C ATOM 476 OE1 GLN A 35 9.709 17.559 -3.084 1.00 15.00 O ATOM 477 NE2 GLN A 35 8.012 18.437 -2.030 1.00 15.00 N ATOM 478 OXT GLN A 35 6.873 13.858 -2.558 1.00 15.00 O ATOM 0 H GLN A 35 9.150 12.962 -5.070 1.00 15.00 H new ATOM 0 HA GLN A 35 9.016 14.920 -2.963 1.00 15.00 H new ATOM 0 HB2 GLN A 35 9.291 16.386 -5.088 1.00 15.00 H new ATOM 0 HB3 GLN A 35 7.789 15.700 -5.674 1.00 15.00 H new ATOM 0 HG2 GLN A 35 7.061 17.681 -4.583 1.00 15.00 H new ATOM 0 HG3 GLN A 35 6.774 16.450 -3.369 1.00 15.00 H new ATOM 0 HE21 GLN A 35 7.002 18.542 -1.937 1.00 15.00 H new ATOM 0 HE22 GLN A 35 8.636 18.922 -1.385 1.00 15.00 H new TER 487 GLN A 35