USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 218 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 11 ASN : amide:sc= 0.685 K(o=1.6,f=-6.4!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 179:sc= 0.878 (180deg=0) USER MOD Set 2.1: A 1 MET CE :methyl -130:sc= -0.94 (180deg=-1.33) USER MOD Set 2.2: A 30 GLN :FLIP amide:sc= -0.184 F(o=-3,f=-1.1) USER MOD Single : A 1 MET N :NH3+ 177:sc= 0.0923 (180deg=0.0727) USER MOD Single : A 3 MET CE :methyl -178:sc= -1.51 (180deg=-1.68) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -179:sc= -5.21! (180deg=-5.42!) USER MOD Single : A 15 LYS NZ :NH3+ 157:sc= -0.119 (180deg=-0.676) USER MOD Single : A 20 CYS SG : rot -151:sc= 0.176 USER MOD Single : A 23 ASN :FLIP amide:sc=-0.00372 F(o=-1.3,f=-0.0037) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.633 -0.064 0.367 1.00 0.00 N ATOM 2 CA MET A 1 1.728 -0.142 -0.613 1.00 0.00 C ATOM 3 C MET A 1 2.262 1.253 -0.965 1.00 0.00 C ATOM 4 O MET A 1 1.636 2.270 -0.661 1.00 0.00 O ATOM 5 CB MET A 1 1.266 -0.914 -1.881 1.00 0.00 C ATOM 6 CG MET A 1 -0.219 -0.688 -2.264 1.00 0.00 C ATOM 7 SD MET A 1 -0.664 1.051 -2.500 1.00 0.00 S ATOM 8 CE MET A 1 0.310 1.423 -3.976 1.00 0.00 C ATOM 0 H1 MET A 1 0.259 -1.018 0.547 1.00 0.00 H new ATOM 0 H2 MET A 1 0.991 0.341 1.256 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.126 0.540 -0.008 1.00 0.00 H new ATOM 0 HA MET A 1 2.552 -0.695 -0.163 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.894 -0.617 -2.721 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.429 -1.980 -1.722 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.434 -1.235 -3.182 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.853 -1.112 -1.485 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.885 2.335 -3.812 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.991 0.597 -4.181 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.357 1.562 -4.827 1.00 0.00 H new ATOM 20 N CYS A 2 3.431 1.310 -1.612 1.00 0.00 N ATOM 21 CA CYS A 2 4.067 2.591 -1.971 1.00 0.00 C ATOM 22 C CYS A 2 3.510 3.079 -3.310 1.00 0.00 C ATOM 23 O CYS A 2 3.061 4.215 -3.450 1.00 0.00 O ATOM 24 CB CYS A 2 5.602 2.402 -2.053 1.00 0.00 C ATOM 25 SG CYS A 2 6.481 3.974 -2.250 1.00 0.00 S ATOM 0 H CYS A 2 3.959 0.486 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 2 3.849 3.339 -1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.953 1.903 -1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.841 1.748 -2.891 1.00 0.00 H new ATOM 30 N MET A 3 3.519 2.181 -4.297 1.00 0.00 N ATOM 31 CA MET A 3 2.992 2.460 -5.648 1.00 0.00 C ATOM 32 C MET A 3 2.875 1.122 -6.415 1.00 0.00 C ATOM 33 O MET A 3 2.886 0.072 -5.771 1.00 0.00 O ATOM 34 CB MET A 3 3.911 3.491 -6.351 1.00 0.00 C ATOM 35 CG MET A 3 5.248 2.934 -6.885 1.00 0.00 C ATOM 36 SD MET A 3 6.265 4.236 -7.627 1.00 0.00 S ATOM 37 CE MET A 3 5.127 4.895 -8.875 1.00 0.00 C ATOM 0 H MET A 3 3.891 1.237 -4.189 1.00 0.00 H new ATOM 0 HA MET A 3 1.997 2.903 -5.609 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.363 3.932 -7.184 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.127 4.297 -5.649 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.797 2.462 -6.070 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.050 2.160 -7.626 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.624 5.683 -9.441 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.828 4.096 -9.553 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.244 5.303 -8.383 1.00 0.00 H new ATOM 47 N PRO A 4 2.694 1.061 -7.743 1.00 0.00 N ATOM 48 CA PRO A 4 2.709 -0.228 -8.460 1.00 0.00 C ATOM 49 C PRO A 4 4.121 -0.694 -8.855 1.00 0.00 C ATOM 50 O PRO A 4 5.072 0.088 -8.901 1.00 0.00 O ATOM 51 CB PRO A 4 1.866 0.077 -9.706 1.00 0.00 C ATOM 52 CG PRO A 4 2.228 1.520 -10.024 1.00 0.00 C ATOM 53 CD PRO A 4 2.360 2.181 -8.642 1.00 0.00 C ATOM 0 HA PRO A 4 2.330 -1.043 -7.843 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.111 -0.591 -10.532 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.800 -0.037 -9.509 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.159 1.584 -10.588 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.457 2.002 -10.626 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.139 2.943 -8.637 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.433 2.670 -8.343 1.00 0.00 H new ATOM 61 N CYS A 5 4.254 -1.987 -9.158 1.00 0.00 N ATOM 62 CA CYS A 5 5.504 -2.563 -9.684 1.00 0.00 C ATOM 63 C CYS A 5 5.258 -3.114 -11.089 1.00 0.00 C ATOM 64 O CYS A 5 4.254 -3.777 -11.357 1.00 0.00 O ATOM 65 CB CYS A 5 5.986 -3.703 -8.760 1.00 0.00 C ATOM 66 SG CYS A 5 7.292 -4.708 -9.517 1.00 0.00 S ATOM 0 H CYS A 5 3.502 -2.668 -9.048 1.00 0.00 H new ATOM 0 HA CYS A 5 6.269 -1.787 -9.724 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.355 -3.278 -7.826 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.141 -4.343 -8.507 1.00 0.00 H new ATOM 71 N PHE A 6 6.202 -2.850 -11.990 1.00 0.00 N ATOM 72 CA PHE A 6 6.077 -3.256 -13.399 1.00 0.00 C ATOM 73 C PHE A 6 7.361 -3.956 -13.844 1.00 0.00 C ATOM 74 O PHE A 6 8.350 -3.307 -14.194 1.00 0.00 O ATOM 75 CB PHE A 6 5.794 -2.015 -14.280 1.00 0.00 C ATOM 76 CG PHE A 6 4.587 -1.270 -13.876 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.335 -1.892 -13.896 1.00 0.00 C ATOM 78 CD2 PHE A 6 4.691 0.069 -13.486 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.193 -1.177 -13.531 1.00 0.00 C ATOM 80 CE2 PHE A 6 3.548 0.783 -13.123 1.00 0.00 C ATOM 81 CZ PHE A 6 2.298 0.160 -13.147 1.00 0.00 C ATOM 0 H PHE A 6 7.067 -2.355 -11.774 1.00 0.00 H new ATOM 0 HA PHE A 6 5.245 -3.951 -13.508 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.654 -1.347 -14.240 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.685 -2.333 -15.317 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.251 -2.927 -14.194 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.657 0.551 -13.466 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.227 -1.660 -13.546 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.630 1.817 -12.823 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.413 0.713 -12.868 1.00 0.00 H new ATOM 91 N THR A 7 7.358 -5.292 -13.758 1.00 0.00 N ATOM 92 CA THR A 7 8.498 -6.138 -14.176 1.00 0.00 C ATOM 93 C THR A 7 8.678 -6.215 -15.711 1.00 0.00 C ATOM 94 O THR A 7 9.028 -7.249 -16.280 1.00 0.00 O ATOM 95 CB THR A 7 8.299 -7.552 -13.569 1.00 0.00 C ATOM 96 OG1 THR A 7 7.051 -8.100 -14.012 1.00 0.00 O ATOM 97 CG2 THR A 7 8.321 -7.548 -12.025 1.00 0.00 C ATOM 0 H THR A 7 6.566 -5.824 -13.397 1.00 0.00 H new ATOM 0 HA THR A 7 9.415 -5.682 -13.803 1.00 0.00 H new ATOM 0 HB THR A 7 9.135 -8.162 -13.913 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.931 -8.993 -13.627 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.177 -8.564 -11.656 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.281 -7.168 -11.676 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.520 -6.910 -11.651 1.00 0.00 H new ATOM 105 N THR A 8 8.444 -5.094 -16.388 1.00 0.00 N ATOM 106 CA THR A 8 8.703 -4.932 -17.826 1.00 0.00 C ATOM 107 C THR A 8 10.068 -4.259 -18.017 1.00 0.00 C ATOM 108 O THR A 8 10.861 -4.641 -18.879 1.00 0.00 O ATOM 109 CB THR A 8 7.557 -4.095 -18.458 1.00 0.00 C ATOM 110 OG1 THR A 8 7.798 -3.924 -19.858 1.00 0.00 O ATOM 111 CG2 THR A 8 7.353 -2.706 -17.810 1.00 0.00 C ATOM 0 H THR A 8 8.063 -4.255 -15.950 1.00 0.00 H new ATOM 0 HA THR A 8 8.730 -5.901 -18.325 1.00 0.00 H new ATOM 0 HB THR A 8 6.643 -4.661 -18.278 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.072 -3.397 -20.253 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.535 -2.188 -18.310 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.113 -2.829 -16.754 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.267 -2.121 -17.909 1.00 0.00 H new ATOM 119 N ASP A 9 10.349 -3.253 -17.184 1.00 0.00 N ATOM 120 CA ASP A 9 11.578 -2.453 -17.305 1.00 0.00 C ATOM 121 C ASP A 9 12.692 -3.002 -16.396 1.00 0.00 C ATOM 122 O ASP A 9 12.485 -3.164 -15.193 1.00 0.00 O ATOM 123 CB ASP A 9 11.225 -0.984 -16.954 1.00 0.00 C ATOM 124 CG ASP A 9 12.464 -0.088 -16.776 1.00 0.00 C ATOM 125 OD1 ASP A 9 13.409 -0.196 -17.553 1.00 0.00 O ATOM 126 OD2 ASP A 9 12.456 0.733 -15.864 1.00 0.00 O ATOM 0 H ASP A 9 9.742 -2.970 -16.415 1.00 0.00 H new ATOM 0 HA ASP A 9 11.962 -2.506 -18.324 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.596 -0.570 -17.742 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.638 -0.968 -16.036 1.00 0.00 H new ATOM 131 N PRO A 10 13.888 -3.290 -16.932 1.00 0.00 N ATOM 132 CA PRO A 10 15.047 -3.772 -16.152 1.00 0.00 C ATOM 133 C PRO A 10 15.535 -2.771 -15.092 1.00 0.00 C ATOM 134 O PRO A 10 16.352 -3.104 -14.234 1.00 0.00 O ATOM 135 CB PRO A 10 16.132 -4.016 -17.217 1.00 0.00 C ATOM 136 CG PRO A 10 15.747 -3.066 -18.343 1.00 0.00 C ATOM 137 CD PRO A 10 14.220 -3.183 -18.363 1.00 0.00 C ATOM 0 HA PRO A 10 14.789 -4.661 -15.577 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.128 -3.799 -16.832 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.139 -5.053 -17.552 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.074 -2.045 -18.143 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.190 -3.362 -19.294 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.753 -2.313 -18.824 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.888 -4.057 -18.923 1.00 0.00 H new ATOM 145 N ASN A 11 15.022 -1.542 -15.132 1.00 0.00 N ATOM 146 CA ASN A 11 15.394 -0.487 -14.177 1.00 0.00 C ATOM 147 C ASN A 11 14.236 -0.188 -13.211 1.00 0.00 C ATOM 148 O ASN A 11 14.426 0.518 -12.221 1.00 0.00 O ATOM 149 CB ASN A 11 15.757 0.753 -15.037 1.00 0.00 C ATOM 150 CG ASN A 11 15.598 2.085 -14.301 1.00 0.00 C ATOM 151 OD1 ASN A 11 16.505 2.590 -13.644 1.00 0.00 O ATOM 152 ND2 ASN A 11 14.407 2.662 -14.396 1.00 0.00 N ATOM 0 H ASN A 11 14.336 -1.245 -15.826 1.00 0.00 H new ATOM 0 HA ASN A 11 16.234 -0.788 -13.551 1.00 0.00 H new ATOM 0 HB2 ASN A 11 16.788 0.658 -15.377 1.00 0.00 H new ATOM 0 HB3 ASN A 11 15.127 0.763 -15.927 1.00 0.00 H new ATOM 0 HD21 ASN A 11 14.228 3.545 -13.917 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.670 2.223 -14.948 1.00 0.00 H new ATOM 159 N MET A 12 13.031 -0.719 -13.456 1.00 0.00 N ATOM 160 CA MET A 12 11.893 -0.469 -12.551 1.00 0.00 C ATOM 161 C MET A 12 12.223 -0.898 -11.119 1.00 0.00 C ATOM 162 O MET A 12 11.758 -0.284 -10.167 1.00 0.00 O ATOM 163 CB MET A 12 10.597 -1.146 -13.047 1.00 0.00 C ATOM 164 CG MET A 12 9.321 -0.646 -12.314 1.00 0.00 C ATOM 165 SD MET A 12 9.180 -1.075 -10.560 1.00 0.00 S ATOM 166 CE MET A 12 9.412 -2.865 -10.647 1.00 0.00 C ATOM 0 H MET A 12 12.817 -1.314 -14.256 1.00 0.00 H new ATOM 0 HA MET A 12 11.714 0.606 -12.552 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.487 -0.965 -14.116 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.685 -2.224 -12.914 1.00 0.00 H new ATOM 0 HG2 MET A 12 9.278 0.439 -12.405 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.450 -1.044 -12.834 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.336 -3.291 -9.647 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.644 -3.301 -11.286 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.396 -3.085 -11.061 1.00 0.00 H new ATOM 176 N ALA A 13 13.034 -1.943 -10.929 1.00 0.00 N ATOM 177 CA ALA A 13 13.424 -2.362 -9.565 1.00 0.00 C ATOM 178 C ALA A 13 14.046 -1.194 -8.779 1.00 0.00 C ATOM 179 O ALA A 13 13.815 -1.036 -7.580 1.00 0.00 O ATOM 180 CB ALA A 13 14.428 -3.528 -9.651 1.00 0.00 C ATOM 0 H ALA A 13 13.430 -2.509 -11.680 1.00 0.00 H new ATOM 0 HA ALA A 13 12.527 -2.685 -9.036 1.00 0.00 H new ATOM 0 HB1 ALA A 13 14.715 -3.836 -8.646 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.966 -4.368 -10.170 1.00 0.00 H new ATOM 0 HB3 ALA A 13 15.314 -3.206 -10.198 1.00 0.00 H new ATOM 186 N LYS A 14 14.828 -0.362 -9.467 1.00 0.00 N ATOM 187 CA LYS A 14 15.416 0.862 -8.890 1.00 0.00 C ATOM 188 C LYS A 14 14.329 1.923 -8.646 1.00 0.00 C ATOM 189 O LYS A 14 14.345 2.640 -7.649 1.00 0.00 O ATOM 190 CB LYS A 14 16.442 1.424 -9.899 1.00 0.00 C ATOM 191 CG LYS A 14 17.607 0.455 -10.207 1.00 0.00 C ATOM 192 CD LYS A 14 18.339 0.853 -11.508 1.00 0.00 C ATOM 193 CE LYS A 14 18.991 2.253 -11.441 1.00 0.00 C ATOM 194 NZ LYS A 14 19.252 2.725 -12.808 1.00 0.00 N ATOM 0 H LYS A 14 15.077 -0.513 -10.445 1.00 0.00 H new ATOM 0 HA LYS A 14 15.890 0.621 -7.938 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.928 1.667 -10.829 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.850 2.356 -9.508 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.312 0.455 -9.376 1.00 0.00 H new ATOM 0 HG3 LYS A 14 17.223 -0.561 -10.299 1.00 0.00 H new ATOM 0 HD2 LYS A 14 19.108 0.112 -11.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.631 0.829 -12.336 1.00 0.00 H new ATOM 0 HE2 LYS A 14 18.334 2.950 -10.921 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.921 2.209 -10.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 19.675 3.674 -12.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 19.907 2.071 -13.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.358 2.764 -13.338 1.00 0.00 H new ATOM 208 N LYS A 15 13.390 2.047 -9.587 1.00 0.00 N ATOM 209 CA LYS A 15 12.258 2.989 -9.464 1.00 0.00 C ATOM 210 C LYS A 15 11.390 2.696 -8.227 1.00 0.00 C ATOM 211 O LYS A 15 11.060 3.599 -7.460 1.00 0.00 O ATOM 212 CB LYS A 15 11.444 2.904 -10.779 1.00 0.00 C ATOM 213 CG LYS A 15 10.122 3.699 -10.839 1.00 0.00 C ATOM 214 CD LYS A 15 8.952 2.985 -10.121 1.00 0.00 C ATOM 215 CE LYS A 15 7.571 3.554 -10.500 1.00 0.00 C ATOM 216 NZ LYS A 15 7.345 3.404 -11.945 1.00 0.00 N ATOM 0 H LYS A 15 13.386 1.506 -10.451 1.00 0.00 H new ATOM 0 HA LYS A 15 12.630 4.003 -9.316 1.00 0.00 H new ATOM 0 HB2 LYS A 15 12.082 3.245 -11.594 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.217 1.855 -10.969 1.00 0.00 H new ATOM 0 HG2 LYS A 15 10.274 4.679 -10.387 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.853 3.867 -11.882 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.979 1.923 -10.363 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.090 3.070 -9.043 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.790 3.034 -9.945 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.513 4.606 -10.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.323 3.413 -12.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.801 4.190 -12.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.751 2.503 -12.268 1.00 0.00 H new ATOM 230 N CYS A 16 11.008 1.435 -8.017 1.00 0.00 N ATOM 231 CA CYS A 16 10.292 1.025 -6.794 1.00 0.00 C ATOM 232 C CYS A 16 11.146 1.249 -5.535 1.00 0.00 C ATOM 233 O CYS A 16 10.626 1.574 -4.465 1.00 0.00 O ATOM 234 CB CYS A 16 9.905 -0.464 -6.908 1.00 0.00 C ATOM 235 SG CYS A 16 9.143 -1.082 -5.387 1.00 0.00 S ATOM 0 H CYS A 16 11.180 0.675 -8.675 1.00 0.00 H new ATOM 0 HA CYS A 16 9.397 1.639 -6.699 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.214 -0.597 -7.740 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.793 -1.054 -7.134 1.00 0.00 H new ATOM 240 N ARG A 17 12.467 1.077 -5.647 1.00 0.00 N ATOM 241 CA ARG A 17 13.385 1.404 -4.538 1.00 0.00 C ATOM 242 C ARG A 17 13.177 2.866 -4.118 1.00 0.00 C ATOM 243 O ARG A 17 12.882 3.155 -2.958 1.00 0.00 O ATOM 244 CB ARG A 17 14.835 1.252 -5.079 1.00 0.00 C ATOM 245 CG ARG A 17 15.901 0.794 -4.065 1.00 0.00 C ATOM 246 CD ARG A 17 15.652 -0.634 -3.550 1.00 0.00 C ATOM 247 NE ARG A 17 15.473 -1.544 -4.697 1.00 0.00 N ATOM 248 CZ ARG A 17 16.504 -2.002 -5.410 1.00 0.00 C ATOM 249 NH1 ARG A 17 17.763 -1.749 -5.055 1.00 0.00 N ATOM 250 NH2 ARG A 17 16.262 -2.703 -6.513 1.00 0.00 N ATOM 0 H ARG A 17 12.926 0.717 -6.484 1.00 0.00 H new ATOM 0 HA ARG A 17 13.204 0.750 -3.685 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.819 0.539 -5.903 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.147 2.211 -5.493 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.885 0.842 -4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.914 1.484 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 17 16.492 -0.963 -2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.767 -0.654 -2.914 1.00 0.00 H new ATOM 0 HE ARG A 17 14.529 -1.833 -4.954 1.00 0.00 H new ATOM 0 HH11 ARG A 17 17.956 -1.194 -4.221 1.00 0.00 H new ATOM 0 HH12 ARG A 17 18.534 -2.111 -5.617 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.301 -2.883 -6.802 1.00 0.00 H new ATOM 0 HH22 ARG A 17 17.038 -3.061 -7.070 1.00 0.00 H new ATOM 264 N ASP A 18 13.279 3.782 -5.083 1.00 0.00 N ATOM 265 CA ASP A 18 13.105 5.227 -4.847 1.00 0.00 C ATOM 266 C ASP A 18 11.709 5.572 -4.308 1.00 0.00 C ATOM 267 O ASP A 18 11.558 6.511 -3.529 1.00 0.00 O ATOM 268 CB ASP A 18 13.356 5.990 -6.167 1.00 0.00 C ATOM 269 CG ASP A 18 13.244 7.504 -5.940 1.00 0.00 C ATOM 270 OD1 ASP A 18 14.070 8.056 -5.213 1.00 0.00 O ATOM 271 OD2 ASP A 18 12.326 8.113 -6.487 1.00 0.00 O ATOM 0 H ASP A 18 13.485 3.548 -6.054 1.00 0.00 H new ATOM 0 HA ASP A 18 13.826 5.527 -4.086 1.00 0.00 H new ATOM 0 HB2 ASP A 18 14.346 5.746 -6.553 1.00 0.00 H new ATOM 0 HB3 ASP A 18 12.634 5.674 -6.920 1.00 0.00 H new ATOM 276 N CYS A 19 10.669 4.839 -4.727 1.00 0.00 N ATOM 277 CA CYS A 19 9.326 5.028 -4.142 1.00 0.00 C ATOM 278 C CYS A 19 9.395 4.900 -2.615 1.00 0.00 C ATOM 279 O CYS A 19 8.876 5.752 -1.893 1.00 0.00 O ATOM 280 CB CYS A 19 8.328 3.990 -4.712 1.00 0.00 C ATOM 281 SG CYS A 19 6.607 4.335 -4.235 1.00 0.00 S ATOM 0 H CYS A 19 10.723 4.124 -5.452 1.00 0.00 H new ATOM 0 HA CYS A 19 8.975 6.026 -4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.404 3.978 -5.799 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.605 2.996 -4.362 1.00 0.00 H new ATOM 286 N CYS A 20 10.055 3.853 -2.109 1.00 0.00 N ATOM 287 CA CYS A 20 10.269 3.715 -0.652 1.00 0.00 C ATOM 288 C CYS A 20 11.411 4.622 -0.138 1.00 0.00 C ATOM 289 O CYS A 20 12.148 4.266 0.784 1.00 0.00 O ATOM 290 CB CYS A 20 10.653 2.253 -0.338 1.00 0.00 C ATOM 291 SG CYS A 20 10.637 1.970 1.455 1.00 0.00 S ATOM 0 H CYS A 20 10.447 3.097 -2.670 1.00 0.00 H new ATOM 0 HA CYS A 20 9.343 4.009 -0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.955 1.573 -0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.643 2.036 -0.739 1.00 0.00 H new ATOM 0 HG CYS A 20 11.496 1.041 1.755 1.00 0.00 H new ATOM 296 N GLY A 21 11.609 5.797 -0.734 1.00 0.00 N ATOM 297 CA GLY A 21 12.652 6.730 -0.265 1.00 0.00 C ATOM 298 C GLY A 21 14.056 6.188 -0.562 1.00 0.00 C ATOM 299 O GLY A 21 15.042 6.620 0.038 1.00 0.00 O ATOM 0 H GLY A 21 11.071 6.130 -1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 21 12.523 7.698 -0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 21 12.542 6.894 0.807 1.00 0.00 H new ATOM 303 N GLY A 22 14.154 5.221 -1.477 1.00 0.00 N ATOM 304 CA GLY A 22 15.433 4.572 -1.812 1.00 0.00 C ATOM 305 C GLY A 22 15.594 3.185 -1.173 1.00 0.00 C ATOM 306 O GLY A 22 16.607 2.527 -1.409 1.00 0.00 O ATOM 0 H GLY A 22 13.358 4.865 -2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.512 4.477 -2.895 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.254 5.212 -1.487 1.00 0.00 H new ATOM 310 N ASN A 23 14.657 2.726 -0.327 1.00 0.00 N ATOM 311 CA ASN A 23 14.800 1.407 0.326 1.00 0.00 C ATOM 312 C ASN A 23 13.539 0.538 0.151 1.00 0.00 C ATOM 313 O ASN A 23 12.873 0.176 1.120 1.00 0.00 O ATOM 314 CB ASN A 23 15.145 1.647 1.822 1.00 0.00 C ATOM 315 CG ASN A 23 15.641 0.377 2.536 1.00 0.00 C ATOM 316 OD1 ASN A 23 15.723 -0.768 1.862 1.00 0.00 O flip ATOM 317 ND2 ASN A 23 15.963 0.411 3.722 1.00 0.00 N flip ATOM 0 H ASN A 23 13.808 3.234 -0.080 1.00 0.00 H new ATOM 0 HA ASN A 23 15.605 0.846 -0.148 1.00 0.00 H new ATOM 0 HB2 ASN A 23 15.911 2.420 1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.262 2.025 2.337 1.00 0.00 H new ATOM 0 HD21 ASN A 23 15.902 1.286 4.242 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.291 -0.436 4.186 1.00 0.00 H new ATOM 324 N GLY A 24 13.189 0.187 -1.091 1.00 0.00 N ATOM 325 CA GLY A 24 11.964 -0.603 -1.356 1.00 0.00 C ATOM 326 C GLY A 24 12.218 -1.937 -2.072 1.00 0.00 C ATOM 327 O GLY A 24 13.352 -2.314 -2.370 1.00 0.00 O ATOM 0 H GLY A 24 13.724 0.430 -1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.461 -0.802 -0.409 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.282 -0.004 -1.959 1.00 0.00 H new ATOM 331 N LYS A 25 11.136 -2.676 -2.334 1.00 0.00 N ATOM 332 CA LYS A 25 11.200 -3.960 -3.062 1.00 0.00 C ATOM 333 C LYS A 25 9.917 -4.204 -3.869 1.00 0.00 C ATOM 334 O LYS A 25 8.844 -3.716 -3.517 1.00 0.00 O ATOM 335 CB LYS A 25 11.366 -5.135 -2.072 1.00 0.00 C ATOM 336 CG LYS A 25 12.608 -5.040 -1.155 1.00 0.00 C ATOM 337 CD LYS A 25 12.806 -6.296 -0.278 1.00 0.00 C ATOM 338 CE LYS A 25 11.553 -6.668 0.546 1.00 0.00 C ATOM 339 NZ LYS A 25 11.865 -7.782 1.455 1.00 0.00 N ATOM 0 H LYS A 25 10.193 -2.409 -2.052 1.00 0.00 H new ATOM 0 HA LYS A 25 12.055 -3.904 -3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.475 -5.194 -1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.421 -6.064 -2.639 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.496 -4.888 -1.769 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.512 -4.165 -0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.076 -7.138 -0.916 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.643 -6.129 0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.213 -5.804 1.118 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.738 -6.949 -0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.018 -8.028 2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.169 -8.608 0.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.629 -7.499 2.101 1.00 0.00 H new ATOM 353 N CYS A 26 10.006 -4.976 -4.955 1.00 0.00 N ATOM 354 CA CYS A 26 8.803 -5.356 -5.721 1.00 0.00 C ATOM 355 C CYS A 26 8.196 -6.668 -5.207 1.00 0.00 C ATOM 356 O CYS A 26 8.900 -7.638 -4.921 1.00 0.00 O ATOM 357 CB CYS A 26 9.146 -5.504 -7.217 1.00 0.00 C ATOM 358 SG CYS A 26 7.743 -6.145 -8.173 1.00 0.00 S ATOM 0 H CYS A 26 10.881 -5.348 -5.324 1.00 0.00 H new ATOM 0 HA CYS A 26 8.068 -4.562 -5.588 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.446 -4.536 -7.618 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.998 -6.174 -7.329 1.00 0.00 H new ATOM 363 N PHE A 27 6.870 -6.690 -5.098 1.00 0.00 N ATOM 364 CA PHE A 27 6.099 -7.894 -4.748 1.00 0.00 C ATOM 365 C PHE A 27 5.057 -8.134 -5.849 1.00 0.00 C ATOM 366 O PHE A 27 3.857 -7.905 -5.683 1.00 0.00 O ATOM 367 CB PHE A 27 5.416 -7.738 -3.367 1.00 0.00 C ATOM 368 CG PHE A 27 6.349 -7.614 -2.228 1.00 0.00 C ATOM 369 CD1 PHE A 27 7.197 -6.506 -2.110 1.00 0.00 C ATOM 370 CD2 PHE A 27 6.361 -8.601 -1.238 1.00 0.00 C ATOM 371 CE1 PHE A 27 8.040 -6.384 -1.004 1.00 0.00 C ATOM 372 CE2 PHE A 27 7.205 -8.477 -0.132 1.00 0.00 C ATOM 373 CZ PHE A 27 8.044 -7.367 -0.014 1.00 0.00 C ATOM 0 H PHE A 27 6.288 -5.866 -5.251 1.00 0.00 H new ATOM 0 HA PHE A 27 6.769 -8.751 -4.677 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.775 -6.857 -3.391 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.769 -8.599 -3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.199 -5.745 -2.876 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.716 -9.462 -1.329 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.691 -5.527 -0.915 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.209 -9.240 0.632 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.695 -7.270 0.842 1.00 0.00 H new ATOM 383 N GLY A 28 5.534 -8.551 -7.022 1.00 0.00 N ATOM 384 CA GLY A 28 4.652 -8.836 -8.167 1.00 0.00 C ATOM 385 C GLY A 28 4.021 -7.564 -8.740 1.00 0.00 C ATOM 386 O GLY A 28 4.734 -6.692 -9.234 1.00 0.00 O ATOM 0 H GLY A 28 6.525 -8.701 -7.210 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.223 -9.340 -8.947 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.864 -9.522 -7.855 1.00 0.00 H new ATOM 390 N PRO A 29 2.691 -7.420 -8.697 1.00 0.00 N ATOM 391 CA PRO A 29 1.998 -6.233 -9.221 1.00 0.00 C ATOM 392 C PRO A 29 2.237 -4.973 -8.378 1.00 0.00 C ATOM 393 O PRO A 29 1.940 -3.863 -8.821 1.00 0.00 O ATOM 394 CB PRO A 29 0.515 -6.643 -9.184 1.00 0.00 C ATOM 395 CG PRO A 29 0.447 -7.595 -7.999 1.00 0.00 C ATOM 396 CD PRO A 29 1.746 -8.401 -8.133 1.00 0.00 C ATOM 0 HA PRO A 29 2.358 -5.963 -10.214 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -0.138 -5.781 -9.046 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.209 -7.130 -10.110 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.400 -7.058 -7.051 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.433 -8.236 -8.046 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.086 -8.781 -7.170 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.620 -9.263 -8.789 1.00 0.00 H new ATOM 404 N GLN A 30 2.752 -5.125 -7.152 1.00 0.00 N ATOM 405 CA GLN A 30 2.892 -3.971 -6.239 1.00 0.00 C ATOM 406 C GLN A 30 4.338 -3.580 -5.938 1.00 0.00 C ATOM 407 O GLN A 30 5.239 -4.413 -5.899 1.00 0.00 O ATOM 408 CB GLN A 30 2.190 -4.290 -4.901 1.00 0.00 C ATOM 409 CG GLN A 30 0.649 -4.312 -5.012 1.00 0.00 C ATOM 410 CD GLN A 30 0.075 -2.921 -5.338 1.00 0.00 C ATOM 411 OE1 GLN A 30 0.862 -1.848 -5.257 1.00 0.00 O flip ATOM 412 NE2 GLN A 30 -1.107 -2.790 -5.647 1.00 0.00 N flip ATOM 0 H GLN A 30 3.074 -6.014 -6.770 1.00 0.00 H new ATOM 0 HA GLN A 30 2.434 -3.127 -6.754 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.536 -5.258 -4.539 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.484 -3.548 -4.158 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.351 -5.018 -5.787 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.223 -4.670 -4.075 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.712 -3.609 -5.710 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.484 -1.862 -5.841 1.00 0.00 H new ATOM 421 N CYS A 31 4.562 -2.287 -5.712 1.00 0.00 N ATOM 422 CA CYS A 31 5.811 -1.789 -5.119 1.00 0.00 C ATOM 423 C CYS A 31 5.586 -1.566 -3.622 1.00 0.00 C ATOM 424 O CYS A 31 4.632 -0.898 -3.218 1.00 0.00 O ATOM 425 CB CYS A 31 6.212 -0.459 -5.789 1.00 0.00 C ATOM 426 SG CYS A 31 7.680 0.259 -5.015 1.00 0.00 S ATOM 0 H CYS A 31 3.888 -1.554 -5.932 1.00 0.00 H new ATOM 0 HA CYS A 31 6.610 -2.515 -5.271 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.404 -0.628 -6.849 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.384 0.246 -5.724 1.00 0.00 H new ATOM 431 N LEU A 32 6.439 -2.162 -2.793 1.00 0.00 N ATOM 432 CA LEU A 32 6.374 -2.025 -1.328 1.00 0.00 C ATOM 433 C LEU A 32 7.704 -1.483 -0.785 1.00 0.00 C ATOM 434 O LEU A 32 8.642 -1.210 -1.535 1.00 0.00 O ATOM 435 CB LEU A 32 6.124 -3.418 -0.692 1.00 0.00 C ATOM 436 CG LEU A 32 4.726 -4.055 -0.903 1.00 0.00 C ATOM 437 CD1 LEU A 32 3.615 -3.189 -0.280 1.00 0.00 C ATOM 438 CD2 LEU A 32 4.399 -4.383 -2.375 1.00 0.00 C ATOM 0 H LEU A 32 7.202 -2.759 -3.114 1.00 0.00 H new ATOM 0 HA LEU A 32 5.566 -1.337 -1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.872 -4.107 -1.085 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.299 -3.335 0.381 1.00 0.00 H new ATOM 0 HG LEU A 32 4.766 -5.012 -0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.648 -3.664 -0.446 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.791 -3.087 0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.619 -2.203 -0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.405 -4.825 -2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.427 -3.468 -2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.134 -5.088 -2.763 1.00 0.00 H new