USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 Set 1.1: A 25 LYS NZ :NH3+ 165:sc= 0.749 (180deg=0) USER MOD Set 1.2: A 34 ASN : amide:sc= -0.475 K(o=0.27,f=-6.3!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -138:sc= 1.26 (180deg=0.614) USER MOD Single : A 3 MET CE :methyl 142:sc= -0.151 (180deg=-0.968) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00389 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.23 K(o=-0.23,f=-2.5!) USER MOD Single : A 12 MET CE :methyl -133:sc= -7.56! (180deg=-9.09!) USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0339 (180deg=-0.395) USER MOD Single : A 15 LYS NZ :NH3+ -151:sc= -1.43 (180deg=-3.37!) USER MOD Single : A 23 ASN : amide:sc= -1.56! C(o=-1.6!,f=-3.9!) USER MOD Single : A 30 GLN : amide:sc= -0.0653 X(o=-0.065,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.450 0.130 -0.367 1.00 0.00 N ATOM 2 CA MET A 1 1.608 0.221 -1.269 1.00 0.00 C ATOM 3 C MET A 1 1.933 1.687 -1.583 1.00 0.00 C ATOM 4 O MET A 1 1.190 2.601 -1.226 1.00 0.00 O ATOM 5 CB MET A 1 1.296 -0.528 -2.593 1.00 0.00 C ATOM 6 CG MET A 1 0.124 0.062 -3.414 1.00 0.00 C ATOM 7 SD MET A 1 -1.481 -0.083 -2.587 1.00 0.00 S ATOM 8 CE MET A 1 -2.540 0.715 -3.818 1.00 0.00 C ATOM 0 H1 MET A 1 0.629 -0.596 0.356 1.00 0.00 H new ATOM 0 H2 MET A 1 0.297 1.049 0.096 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.397 -0.127 -0.914 1.00 0.00 H new ATOM 0 HA MET A 1 2.468 -0.234 -0.777 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.192 -0.527 -3.214 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.070 -1.569 -2.360 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.326 1.114 -3.617 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.074 -0.445 -4.378 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.572 0.713 -3.467 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.211 1.743 -3.970 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.476 0.171 -4.760 1.00 0.00 H new ATOM 20 N CYS A 2 3.063 1.914 -2.252 1.00 0.00 N ATOM 21 CA CYS A 2 3.389 3.235 -2.820 1.00 0.00 C ATOM 22 C CYS A 2 2.716 3.369 -4.188 1.00 0.00 C ATOM 23 O CYS A 2 2.089 4.374 -4.519 1.00 0.00 O ATOM 24 CB CYS A 2 4.921 3.389 -2.971 1.00 0.00 C ATOM 25 SG CYS A 2 5.354 4.831 -3.981 1.00 0.00 S ATOM 0 H CYS A 2 3.774 1.202 -2.418 1.00 0.00 H new ATOM 0 HA CYS A 2 3.026 4.016 -2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.376 3.485 -1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.334 2.489 -3.426 1.00 0.00 H new ATOM 30 N MET A 3 2.842 2.303 -4.976 1.00 0.00 N ATOM 31 CA MET A 3 2.341 2.246 -6.362 1.00 0.00 C ATOM 32 C MET A 3 2.373 0.769 -6.814 1.00 0.00 C ATOM 33 O MET A 3 2.437 -0.111 -5.954 1.00 0.00 O ATOM 34 CB MET A 3 3.234 3.172 -7.233 1.00 0.00 C ATOM 35 CG MET A 3 4.704 2.722 -7.365 1.00 0.00 C ATOM 36 SD MET A 3 5.627 3.804 -8.485 1.00 0.00 S ATOM 37 CE MET A 3 7.278 3.079 -8.326 1.00 0.00 C ATOM 0 H MET A 3 3.298 1.442 -4.674 1.00 0.00 H new ATOM 0 HA MET A 3 1.314 2.599 -6.457 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.799 3.238 -8.230 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.213 4.176 -6.809 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.177 2.724 -6.383 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.741 1.697 -7.734 1.00 0.00 H new ATOM 0 HE1 MET A 3 7.775 3.090 -9.296 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.863 3.659 -7.612 1.00 0.00 H new ATOM 0 HE3 MET A 3 7.192 2.051 -7.974 1.00 0.00 H new ATOM 47 N PRO A 4 2.238 0.410 -8.098 1.00 0.00 N ATOM 48 CA PRO A 4 2.512 -0.970 -8.538 1.00 0.00 C ATOM 49 C PRO A 4 3.975 -1.211 -8.942 1.00 0.00 C ATOM 50 O PRO A 4 4.782 -0.288 -9.057 1.00 0.00 O ATOM 51 CB PRO A 4 1.584 -1.115 -9.752 1.00 0.00 C ATOM 52 CG PRO A 4 1.635 0.269 -10.382 1.00 0.00 C ATOM 53 CD PRO A 4 1.639 1.218 -9.175 1.00 0.00 C ATOM 0 HA PRO A 4 2.341 -1.693 -7.740 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.934 -1.885 -10.439 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.571 -1.388 -9.457 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.527 0.397 -10.995 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.776 0.447 -11.028 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.223 2.116 -9.374 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.631 1.544 -8.918 1.00 0.00 H new ATOM 61 N CYS A 5 4.318 -2.480 -9.162 1.00 0.00 N ATOM 62 CA CYS A 5 5.608 -2.864 -9.762 1.00 0.00 C ATOM 63 C CYS A 5 5.368 -3.602 -11.081 1.00 0.00 C ATOM 64 O CYS A 5 4.440 -4.401 -11.211 1.00 0.00 O ATOM 65 CB CYS A 5 6.427 -3.787 -8.827 1.00 0.00 C ATOM 66 SG CYS A 5 7.215 -2.945 -7.434 1.00 0.00 S ATOM 0 H CYS A 5 3.717 -3.272 -8.933 1.00 0.00 H new ATOM 0 HA CYS A 5 6.172 -1.947 -9.929 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.769 -4.564 -8.439 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.197 -4.286 -9.415 1.00 0.00 H new ATOM 71 N PHE A 6 6.220 -3.334 -12.071 1.00 0.00 N ATOM 72 CA PHE A 6 6.137 -3.990 -13.387 1.00 0.00 C ATOM 73 C PHE A 6 7.529 -4.439 -13.831 1.00 0.00 C ATOM 74 O PHE A 6 8.347 -3.624 -14.265 1.00 0.00 O ATOM 75 CB PHE A 6 5.516 -3.022 -14.421 1.00 0.00 C ATOM 76 CG PHE A 6 4.148 -2.608 -14.062 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.128 -3.561 -13.964 1.00 0.00 C ATOM 78 CD2 PHE A 6 3.878 -1.270 -13.760 1.00 0.00 C ATOM 79 CE1 PHE A 6 1.848 -3.178 -13.561 1.00 0.00 C ATOM 80 CE2 PHE A 6 2.596 -0.887 -13.360 1.00 0.00 C ATOM 81 CZ PHE A 6 1.581 -1.841 -13.259 1.00 0.00 C ATOM 0 H PHE A 6 6.983 -2.662 -11.990 1.00 0.00 H new ATOM 0 HA PHE A 6 5.497 -4.869 -13.313 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.147 -2.138 -14.510 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.501 -3.503 -15.399 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.332 -4.595 -14.201 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.662 -0.531 -13.836 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.063 -3.916 -13.483 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.389 0.147 -13.129 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.590 -1.545 -12.948 1.00 0.00 H new ATOM 91 N THR A 7 7.814 -5.736 -13.662 1.00 0.00 N ATOM 92 CA THR A 7 9.113 -6.341 -14.029 1.00 0.00 C ATOM 93 C THR A 7 9.321 -6.504 -15.553 1.00 0.00 C ATOM 94 O THR A 7 9.852 -7.505 -16.039 1.00 0.00 O ATOM 95 CB THR A 7 9.237 -7.707 -13.305 1.00 0.00 C ATOM 96 OG1 THR A 7 8.113 -8.531 -13.636 1.00 0.00 O ATOM 97 CG2 THR A 7 9.318 -7.558 -11.772 1.00 0.00 C ATOM 0 H THR A 7 7.152 -6.403 -13.266 1.00 0.00 H new ATOM 0 HA THR A 7 9.899 -5.657 -13.709 1.00 0.00 H new ATOM 0 HB THR A 7 10.166 -8.167 -13.643 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.194 -9.394 -13.179 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.404 -8.544 -11.315 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.191 -6.959 -11.510 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.417 -7.065 -11.406 1.00 0.00 H new ATOM 105 N THR A 8 8.905 -5.498 -16.317 1.00 0.00 N ATOM 106 CA THR A 8 9.192 -5.396 -17.755 1.00 0.00 C ATOM 107 C THR A 8 10.444 -4.526 -17.936 1.00 0.00 C ATOM 108 O THR A 8 11.341 -4.837 -18.719 1.00 0.00 O ATOM 109 CB THR A 8 7.964 -4.794 -18.488 1.00 0.00 C ATOM 110 OG1 THR A 8 8.253 -4.659 -19.884 1.00 0.00 O ATOM 111 CG2 THR A 8 7.496 -3.427 -17.938 1.00 0.00 C ATOM 0 H THR A 8 8.353 -4.720 -15.957 1.00 0.00 H new ATOM 0 HA THR A 8 9.382 -6.379 -18.186 1.00 0.00 H new ATOM 0 HB THR A 8 7.146 -5.493 -18.314 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.475 -4.280 -20.344 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.634 -3.081 -18.508 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.218 -3.532 -16.889 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.305 -2.702 -18.028 1.00 0.00 H new ATOM 119 N ASP A 9 10.499 -3.427 -17.180 1.00 0.00 N ATOM 120 CA ASP A 9 11.623 -2.481 -17.243 1.00 0.00 C ATOM 121 C ASP A 9 12.657 -2.809 -16.152 1.00 0.00 C ATOM 122 O ASP A 9 12.307 -2.876 -14.973 1.00 0.00 O ATOM 123 CB ASP A 9 11.058 -1.044 -17.077 1.00 0.00 C ATOM 124 CG ASP A 9 12.157 0.026 -16.945 1.00 0.00 C ATOM 125 OD1 ASP A 9 13.187 -0.079 -17.608 1.00 0.00 O ATOM 126 OD2 ASP A 9 11.957 0.980 -16.194 1.00 0.00 O ATOM 0 H ASP A 9 9.774 -3.166 -16.511 1.00 0.00 H new ATOM 0 HA ASP A 9 12.133 -2.558 -18.203 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.429 -0.806 -17.935 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.419 -1.011 -16.194 1.00 0.00 H new ATOM 131 N PRO A 10 13.938 -3.018 -16.496 1.00 0.00 N ATOM 132 CA PRO A 10 15.014 -3.260 -15.514 1.00 0.00 C ATOM 133 C PRO A 10 15.200 -2.090 -14.539 1.00 0.00 C ATOM 134 O PRO A 10 15.820 -2.226 -13.483 1.00 0.00 O ATOM 135 CB PRO A 10 16.270 -3.457 -16.382 1.00 0.00 C ATOM 136 CG PRO A 10 15.944 -2.699 -17.661 1.00 0.00 C ATOM 137 CD PRO A 10 14.461 -3.026 -17.872 1.00 0.00 C ATOM 0 HA PRO A 10 14.790 -4.116 -14.878 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.160 -3.058 -15.895 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.460 -4.512 -16.579 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.112 -1.628 -17.552 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.556 -3.034 -18.498 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.966 -2.284 -18.499 1.00 0.00 H new ATOM 0 HD3 PRO A 10 14.323 -3.994 -18.354 1.00 0.00 H new ATOM 145 N ASN A 11 14.621 -0.938 -14.872 1.00 0.00 N ATOM 146 CA ASN A 11 14.750 0.278 -14.063 1.00 0.00 C ATOM 147 C ASN A 11 13.445 0.555 -13.300 1.00 0.00 C ATOM 148 O ASN A 11 13.408 1.435 -12.444 1.00 0.00 O ATOM 149 CB ASN A 11 15.098 1.420 -15.051 1.00 0.00 C ATOM 150 CG ASN A 11 14.822 2.805 -14.466 1.00 0.00 C ATOM 151 OD1 ASN A 11 15.621 3.386 -13.733 1.00 0.00 O ATOM 152 ND2 ASN A 11 13.639 3.328 -14.769 1.00 0.00 N ATOM 0 H ASN A 11 14.050 -0.819 -15.708 1.00 0.00 H new ATOM 0 HA ASN A 11 15.528 0.182 -13.306 1.00 0.00 H new ATOM 0 HB2 ASN A 11 16.150 1.349 -15.327 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.519 1.294 -15.966 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.371 4.237 -14.391 1.00 0.00 H new ATOM 0 HD22 ASN A 11 12.999 2.821 -15.380 1.00 0.00 H new ATOM 159 N MET A 12 12.352 -0.170 -13.570 1.00 0.00 N ATOM 160 CA MET A 12 11.169 -0.073 -12.696 1.00 0.00 C ATOM 161 C MET A 12 11.584 -0.456 -11.272 1.00 0.00 C ATOM 162 O MET A 12 11.195 0.184 -10.302 1.00 0.00 O ATOM 163 CB MET A 12 10.017 -0.991 -13.149 1.00 0.00 C ATOM 164 CG MET A 12 8.641 -0.491 -12.641 1.00 0.00 C ATOM 165 SD MET A 12 8.520 -0.102 -10.884 1.00 0.00 S ATOM 166 CE MET A 12 8.854 -1.745 -10.205 1.00 0.00 C ATOM 0 H MET A 12 12.258 -0.811 -14.358 1.00 0.00 H new ATOM 0 HA MET A 12 10.802 0.952 -12.744 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.004 -1.045 -14.238 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.193 -2.002 -12.782 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.373 0.401 -13.207 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.895 -1.251 -12.873 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.118 -1.977 -9.435 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.793 -2.487 -11.001 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.853 -1.762 -9.769 1.00 0.00 H new ATOM 176 N ALA A 13 12.395 -1.511 -11.142 1.00 0.00 N ATOM 177 CA ALA A 13 12.905 -1.943 -9.825 1.00 0.00 C ATOM 178 C ALA A 13 13.576 -0.759 -9.108 1.00 0.00 C ATOM 179 O ALA A 13 13.435 -0.594 -7.897 1.00 0.00 O ATOM 180 CB ALA A 13 13.941 -3.066 -10.034 1.00 0.00 C ATOM 0 H ALA A 13 12.714 -2.082 -11.924 1.00 0.00 H new ATOM 0 HA ALA A 13 12.077 -2.306 -9.216 1.00 0.00 H new ATOM 0 HB1 ALA A 13 14.324 -3.392 -9.067 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.468 -3.908 -10.540 1.00 0.00 H new ATOM 0 HB3 ALA A 13 14.764 -2.693 -10.643 1.00 0.00 H new ATOM 186 N LYS A 14 14.288 0.091 -9.860 1.00 0.00 N ATOM 187 CA LYS A 14 14.828 1.346 -9.301 1.00 0.00 C ATOM 188 C LYS A 14 13.699 2.297 -8.894 1.00 0.00 C ATOM 189 O LYS A 14 13.705 2.822 -7.787 1.00 0.00 O ATOM 190 CB LYS A 14 15.719 2.076 -10.327 1.00 0.00 C ATOM 191 CG LYS A 14 17.040 1.358 -10.655 1.00 0.00 C ATOM 192 CD LYS A 14 17.794 2.090 -11.787 1.00 0.00 C ATOM 193 CE LYS A 14 19.319 1.881 -11.738 1.00 0.00 C ATOM 194 NZ LYS A 14 19.860 2.546 -10.543 1.00 0.00 N ATOM 0 H LYS A 14 14.504 -0.061 -10.845 1.00 0.00 H new ATOM 0 HA LYS A 14 15.418 1.072 -8.427 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.154 2.208 -11.250 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.947 3.072 -9.947 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.666 1.314 -9.764 1.00 0.00 H new ATOM 0 HG3 LYS A 14 16.836 0.330 -10.953 1.00 0.00 H new ATOM 0 HD2 LYS A 14 17.417 1.742 -12.749 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.578 3.157 -11.727 1.00 0.00 H new ATOM 0 HE2 LYS A 14 19.552 0.816 -11.713 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.783 2.288 -12.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 20.869 2.753 -10.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 19.345 3.434 -10.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 19.749 1.922 -9.718 1.00 0.00 H new ATOM 208 N LYS A 15 12.707 2.515 -9.760 1.00 0.00 N ATOM 209 CA LYS A 15 11.599 3.444 -9.458 1.00 0.00 C ATOM 210 C LYS A 15 10.860 3.067 -8.166 1.00 0.00 C ATOM 211 O LYS A 15 10.591 3.927 -7.325 1.00 0.00 O ATOM 212 CB LYS A 15 10.578 3.453 -10.612 1.00 0.00 C ATOM 213 CG LYS A 15 11.156 3.991 -11.939 1.00 0.00 C ATOM 214 CD LYS A 15 10.128 4.044 -13.094 1.00 0.00 C ATOM 215 CE LYS A 15 9.089 5.191 -12.992 1.00 0.00 C ATOM 216 NZ LYS A 15 8.214 5.030 -11.821 1.00 0.00 N ATOM 0 H LYS A 15 12.642 2.067 -10.674 1.00 0.00 H new ATOM 0 HA LYS A 15 12.046 4.430 -9.331 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.210 2.439 -10.769 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.721 4.062 -10.324 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.552 4.993 -11.772 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.994 3.363 -12.240 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.667 4.144 -14.036 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.596 3.094 -13.131 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.608 6.148 -12.930 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.484 5.215 -13.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.287 5.459 -12.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.090 4.018 -11.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.645 5.499 -10.999 1.00 0.00 H new ATOM 230 N CYS A 16 10.520 1.788 -7.992 1.00 0.00 N ATOM 231 CA CYS A 16 9.923 1.340 -6.720 1.00 0.00 C ATOM 232 C CYS A 16 10.879 1.555 -5.536 1.00 0.00 C ATOM 233 O CYS A 16 10.454 1.967 -4.453 1.00 0.00 O ATOM 234 CB CYS A 16 9.542 -0.148 -6.812 1.00 0.00 C ATOM 235 SG CYS A 16 8.769 -0.709 -5.274 1.00 0.00 S ATOM 0 H CYS A 16 10.641 1.056 -8.692 1.00 0.00 H new ATOM 0 HA CYS A 16 9.030 1.940 -6.546 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.857 -0.302 -7.646 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.432 -0.744 -7.016 1.00 0.00 H new ATOM 240 N ARG A 17 12.179 1.298 -5.721 1.00 0.00 N ATOM 241 CA ARG A 17 13.164 1.529 -4.647 1.00 0.00 C ATOM 242 C ARG A 17 13.153 2.991 -4.185 1.00 0.00 C ATOM 243 O ARG A 17 12.971 3.282 -3.004 1.00 0.00 O ATOM 244 CB ARG A 17 14.583 1.205 -5.175 1.00 0.00 C ATOM 245 CG ARG A 17 15.346 0.281 -4.216 1.00 0.00 C ATOM 246 CD ARG A 17 14.857 -1.178 -4.314 1.00 0.00 C ATOM 247 NE ARG A 17 15.332 -1.947 -3.153 1.00 0.00 N ATOM 248 CZ ARG A 17 16.621 -2.212 -2.928 1.00 0.00 C ATOM 249 NH1 ARG A 17 17.572 -1.812 -3.769 1.00 0.00 N ATOM 250 NH2 ARG A 17 16.945 -2.887 -1.830 1.00 0.00 N ATOM 0 H ARG A 17 12.574 0.935 -6.589 1.00 0.00 H new ATOM 0 HA ARG A 17 12.900 0.886 -3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.508 0.732 -6.154 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.142 2.131 -5.310 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.411 0.323 -4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.223 0.637 -3.193 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.768 -1.203 -4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 17 15.222 -1.632 -5.235 1.00 0.00 H new ATOM 0 HE ARG A 17 14.642 -2.295 -2.487 1.00 0.00 H new ATOM 0 HH11 ARG A 17 17.323 -1.290 -4.609 1.00 0.00 H new ATOM 0 HH12 ARG A 17 18.550 -2.028 -3.573 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.216 -3.189 -1.183 1.00 0.00 H new ATOM 0 HH22 ARG A 17 17.922 -3.103 -1.634 1.00 0.00 H new ATOM 264 N ASP A 18 13.324 3.916 -5.127 1.00 0.00 N ATOM 265 CA ASP A 18 13.394 5.358 -4.842 1.00 0.00 C ATOM 266 C ASP A 18 12.112 5.898 -4.201 1.00 0.00 C ATOM 267 O ASP A 18 12.169 6.864 -3.441 1.00 0.00 O ATOM 268 CB ASP A 18 13.723 6.135 -6.137 1.00 0.00 C ATOM 269 CG ASP A 18 15.193 5.921 -6.535 1.00 0.00 C ATOM 270 OD1 ASP A 18 15.575 4.796 -6.856 1.00 0.00 O ATOM 271 OD2 ASP A 18 15.950 6.890 -6.513 1.00 0.00 O ATOM 0 H ASP A 18 13.419 3.691 -6.117 1.00 0.00 H new ATOM 0 HA ASP A 18 14.192 5.506 -4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 18 13.070 5.802 -6.944 1.00 0.00 H new ATOM 0 HB3 ASP A 18 13.531 7.198 -5.989 1.00 0.00 H new ATOM 276 N CYS A 19 10.940 5.325 -4.501 1.00 0.00 N ATOM 277 CA CYS A 19 9.744 5.665 -3.704 1.00 0.00 C ATOM 278 C CYS A 19 9.978 5.346 -2.220 1.00 0.00 C ATOM 279 O CYS A 19 9.673 6.157 -1.345 1.00 0.00 O ATOM 280 CB CYS A 19 8.463 4.952 -4.188 1.00 0.00 C ATOM 281 SG CYS A 19 7.067 5.556 -3.196 1.00 0.00 S ATOM 0 H CYS A 19 10.790 4.653 -5.254 1.00 0.00 H new ATOM 0 HA CYS A 19 9.586 6.735 -3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.293 5.153 -5.246 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.566 3.872 -4.081 1.00 0.00 H new ATOM 286 N CYS A 20 10.528 4.165 -1.918 1.00 0.00 N ATOM 287 CA CYS A 20 10.886 3.828 -0.524 1.00 0.00 C ATOM 288 C CYS A 20 12.162 4.560 -0.054 1.00 0.00 C ATOM 289 O CYS A 20 12.641 4.336 1.058 1.00 0.00 O ATOM 290 CB CYS A 20 11.155 2.314 -0.392 1.00 0.00 C ATOM 291 SG CYS A 20 11.084 1.818 1.348 1.00 0.00 S ATOM 0 H CYS A 20 10.734 3.435 -2.600 1.00 0.00 H new ATOM 0 HA CYS A 20 10.042 4.139 0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.418 1.754 -0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 20 12.134 2.073 -0.807 1.00 0.00 H new ATOM 296 N GLY A 21 12.751 5.424 -0.887 1.00 0.00 N ATOM 297 CA GLY A 21 13.977 6.150 -0.516 1.00 0.00 C ATOM 298 C GLY A 21 15.205 5.239 -0.529 1.00 0.00 C ATOM 299 O GLY A 21 16.085 5.362 0.323 1.00 0.00 O ATOM 0 H GLY A 21 12.402 5.640 -1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 21 14.132 6.978 -1.208 1.00 0.00 H new ATOM 0 HA3 GLY A 21 13.856 6.583 0.477 1.00 0.00 H new ATOM 303 N GLY A 22 15.272 4.300 -1.477 1.00 0.00 N ATOM 304 CA GLY A 22 16.457 3.440 -1.621 1.00 0.00 C ATOM 305 C GLY A 22 16.206 2.027 -1.088 1.00 0.00 C ATOM 306 O GLY A 22 16.806 1.064 -1.569 1.00 0.00 O ATOM 0 H GLY A 22 14.530 4.115 -2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.741 3.386 -2.672 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.296 3.886 -1.087 1.00 0.00 H new ATOM 310 N ASN A 23 15.312 1.874 -0.101 1.00 0.00 N ATOM 311 CA ASN A 23 15.189 0.595 0.624 1.00 0.00 C ATOM 312 C ASN A 23 13.792 -0.018 0.451 1.00 0.00 C ATOM 313 O ASN A 23 13.087 -0.363 1.402 1.00 0.00 O ATOM 314 CB ASN A 23 15.637 0.761 2.107 1.00 0.00 C ATOM 315 CG ASN A 23 15.021 1.985 2.804 1.00 0.00 C ATOM 316 OD1 ASN A 23 15.722 2.821 3.373 1.00 0.00 O ATOM 317 ND2 ASN A 23 13.700 2.091 2.822 1.00 0.00 N ATOM 0 H ASN A 23 14.672 2.604 0.212 1.00 0.00 H new ATOM 0 HA ASN A 23 15.871 -0.132 0.184 1.00 0.00 H new ATOM 0 HB2 ASN A 23 15.366 -0.137 2.662 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.723 0.842 2.142 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.257 2.870 3.310 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.126 1.394 2.348 1.00 0.00 H new ATOM 324 N GLY A 24 13.404 -0.173 -0.817 1.00 0.00 N ATOM 325 CA GLY A 24 12.093 -0.748 -1.168 1.00 0.00 C ATOM 326 C GLY A 24 12.167 -2.247 -1.469 1.00 0.00 C ATOM 327 O GLY A 24 13.216 -2.880 -1.333 1.00 0.00 O ATOM 0 H GLY A 24 13.975 0.090 -1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.396 -0.580 -0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.693 -0.226 -2.037 1.00 0.00 H new ATOM 331 N LYS A 25 11.026 -2.835 -1.830 1.00 0.00 N ATOM 332 CA LYS A 25 10.976 -4.187 -2.418 1.00 0.00 C ATOM 333 C LYS A 25 9.770 -4.306 -3.360 1.00 0.00 C ATOM 334 O LYS A 25 8.673 -3.833 -3.055 1.00 0.00 O ATOM 335 CB LYS A 25 10.855 -5.280 -1.328 1.00 0.00 C ATOM 336 CG LYS A 25 12.050 -5.337 -0.357 1.00 0.00 C ATOM 337 CD LYS A 25 12.027 -6.550 0.596 1.00 0.00 C ATOM 338 CE LYS A 25 10.713 -6.680 1.398 1.00 0.00 C ATOM 339 NZ LYS A 25 11.015 -7.207 2.736 1.00 0.00 N ATOM 0 H LYS A 25 10.111 -2.396 -1.727 1.00 0.00 H new ATOM 0 HA LYS A 25 11.906 -4.336 -2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.944 -5.107 -0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.748 -6.251 -1.812 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.974 -5.360 -0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.067 -4.422 0.236 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.181 -7.460 0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.862 -6.471 1.292 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.224 -5.709 1.478 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.021 -7.344 0.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.196 -7.061 3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.223 -8.224 2.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.840 -6.709 3.127 1.00 0.00 H new ATOM 353 N CYS A 26 9.956 -4.938 -4.518 1.00 0.00 N ATOM 354 CA CYS A 26 8.823 -5.227 -5.416 1.00 0.00 C ATOM 355 C CYS A 26 8.189 -6.586 -5.091 1.00 0.00 C ATOM 356 O CYS A 26 8.867 -7.608 -4.980 1.00 0.00 O ATOM 357 CB CYS A 26 9.270 -5.141 -6.896 1.00 0.00 C ATOM 358 SG CYS A 26 9.166 -3.460 -7.553 1.00 0.00 S ATOM 0 H CYS A 26 10.863 -5.258 -4.859 1.00 0.00 H new ATOM 0 HA CYS A 26 8.055 -4.471 -5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.296 -5.499 -6.984 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.648 -5.803 -7.499 1.00 0.00 H new ATOM 363 N PHE A 27 6.861 -6.594 -4.961 1.00 0.00 N ATOM 364 CA PHE A 27 6.079 -7.797 -4.630 1.00 0.00 C ATOM 365 C PHE A 27 5.157 -8.106 -5.815 1.00 0.00 C ATOM 366 O PHE A 27 3.933 -7.980 -5.755 1.00 0.00 O ATOM 367 CB PHE A 27 5.233 -7.572 -3.350 1.00 0.00 C ATOM 368 CG PHE A 27 6.015 -7.397 -2.112 1.00 0.00 C ATOM 369 CD1 PHE A 27 6.808 -6.263 -1.929 1.00 0.00 C ATOM 370 CD2 PHE A 27 5.922 -8.350 -1.093 1.00 0.00 C ATOM 371 CE1 PHE A 27 7.498 -6.079 -0.730 1.00 0.00 C ATOM 372 CE2 PHE A 27 6.615 -8.167 0.105 1.00 0.00 C ATOM 373 CZ PHE A 27 7.402 -7.029 0.288 1.00 0.00 C ATOM 0 H PHE A 27 6.288 -5.759 -5.083 1.00 0.00 H new ATOM 0 HA PHE A 27 6.755 -8.631 -4.441 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.608 -6.691 -3.495 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.562 -8.421 -3.222 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.888 -5.527 -2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.312 -9.230 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.108 -5.199 -0.589 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.542 -8.906 0.890 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.936 -6.884 1.216 1.00 0.00 H new ATOM 383 N GLY A 28 5.778 -8.463 -6.937 1.00 0.00 N ATOM 384 CA GLY A 28 5.041 -8.800 -8.164 1.00 0.00 C ATOM 385 C GLY A 28 4.346 -7.571 -8.755 1.00 0.00 C ATOM 386 O GLY A 28 5.020 -6.656 -9.228 1.00 0.00 O ATOM 0 H GLY A 28 6.792 -8.528 -7.027 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.728 -9.220 -8.899 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.300 -9.569 -7.945 1.00 0.00 H new ATOM 390 N PRO A 29 3.011 -7.509 -8.745 1.00 0.00 N ATOM 391 CA PRO A 29 2.259 -6.348 -9.244 1.00 0.00 C ATOM 392 C PRO A 29 2.324 -5.129 -8.316 1.00 0.00 C ATOM 393 O PRO A 29 1.855 -4.056 -8.691 1.00 0.00 O ATOM 394 CB PRO A 29 0.818 -6.874 -9.336 1.00 0.00 C ATOM 395 CG PRO A 29 0.748 -7.886 -8.202 1.00 0.00 C ATOM 396 CD PRO A 29 2.111 -8.585 -8.290 1.00 0.00 C ATOM 0 HA PRO A 29 2.669 -5.989 -10.188 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.088 -6.075 -9.209 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.619 -7.337 -10.302 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.602 -7.402 -7.236 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.076 -8.587 -8.335 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.420 -8.988 -7.326 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.092 -9.418 -8.992 1.00 0.00 H new ATOM 404 N GLN A 30 2.861 -5.269 -7.096 1.00 0.00 N ATOM 405 CA GLN A 30 2.847 -4.146 -6.130 1.00 0.00 C ATOM 406 C GLN A 30 4.238 -3.591 -5.796 1.00 0.00 C ATOM 407 O GLN A 30 5.216 -4.329 -5.720 1.00 0.00 O ATOM 408 CB GLN A 30 2.176 -4.607 -4.819 1.00 0.00 C ATOM 409 CG GLN A 30 0.725 -5.094 -5.011 1.00 0.00 C ATOM 410 CD GLN A 30 -0.127 -3.971 -5.616 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.355 -2.934 -4.998 1.00 0.00 O ATOM 412 NE2 GLN A 30 -0.597 -4.153 -6.845 1.00 0.00 N ATOM 0 H GLN A 30 3.302 -6.123 -6.754 1.00 0.00 H new ATOM 0 HA GLN A 30 2.290 -3.342 -6.610 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.766 -5.412 -4.381 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.183 -3.782 -4.106 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.709 -5.967 -5.664 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.307 -5.404 -4.053 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.398 -5.020 -7.344 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.157 -3.426 -7.290 1.00 0.00 H new ATOM 421 N CYS A 31 4.336 -2.274 -5.597 1.00 0.00 N ATOM 422 CA CYS A 31 5.549 -1.631 -5.059 1.00 0.00 C ATOM 423 C CYS A 31 5.406 -1.348 -3.561 1.00 0.00 C ATOM 424 O CYS A 31 4.623 -0.488 -3.152 1.00 0.00 O ATOM 425 CB CYS A 31 5.821 -0.306 -5.801 1.00 0.00 C ATOM 426 SG CYS A 31 7.222 0.572 -5.062 1.00 0.00 S ATOM 0 H CYS A 31 3.581 -1.620 -5.802 1.00 0.00 H new ATOM 0 HA CYS A 31 6.383 -2.316 -5.208 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.027 -0.509 -6.852 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.932 0.324 -5.766 1.00 0.00 H new ATOM 431 N LEU A 32 6.161 -2.066 -2.727 1.00 0.00 N ATOM 432 CA LEU A 32 6.153 -1.851 -1.267 1.00 0.00 C ATOM 433 C LEU A 32 7.557 -1.447 -0.792 1.00 0.00 C ATOM 434 O LEU A 32 8.480 -1.278 -1.590 1.00 0.00 O ATOM 435 CB LEU A 32 5.754 -3.168 -0.553 1.00 0.00 C ATOM 436 CG LEU A 32 4.262 -3.583 -0.614 1.00 0.00 C ATOM 437 CD1 LEU A 32 3.723 -3.775 -2.045 1.00 0.00 C ATOM 438 CD2 LEU A 32 4.030 -4.864 0.216 1.00 0.00 C ATOM 0 H LEU A 32 6.791 -2.807 -3.034 1.00 0.00 H new ATOM 0 HA LEU A 32 5.439 -1.062 -1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.347 -3.977 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.038 -3.083 0.496 1.00 0.00 H new ATOM 0 HG LEU A 32 3.701 -2.751 -0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.673 -4.065 -2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.820 -2.841 -2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.294 -4.555 -2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.978 -5.145 0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.641 -5.673 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.306 -4.680 1.254 1.00 0.00 H new ATOM 450 N CYS A 33 7.726 -1.242 0.515 1.00 0.00 N ATOM 451 CA CYS A 33 9.068 -1.074 1.101 1.00 0.00 C ATOM 452 C CYS A 33 9.678 -2.407 1.567 1.00 0.00 C ATOM 453 O CYS A 33 9.058 -3.468 1.485 1.00 0.00 O ATOM 454 CB CYS A 33 8.992 -0.101 2.296 1.00 0.00 C ATOM 455 SG CYS A 33 9.132 1.646 1.840 1.00 0.00 S ATOM 0 H CYS A 33 6.961 -1.188 1.188 1.00 0.00 H new ATOM 0 HA CYS A 33 9.714 -0.672 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 33 8.046 -0.255 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 33 9.787 -0.346 3.001 1.00 0.00 H new ATOM 460 N ASN A 34 10.923 -2.354 2.047 1.00 0.00 N ATOM 461 CA ASN A 34 11.519 -3.457 2.823 1.00 0.00 C ATOM 462 C ASN A 34 11.100 -3.344 4.293 1.00 0.00 C ATOM 463 O ASN A 34 10.825 -4.344 4.956 1.00 0.00 O ATOM 464 CB ASN A 34 13.060 -3.393 2.709 1.00 0.00 C ATOM 465 CG ASN A 34 13.716 -4.453 3.605 1.00 0.00 C ATOM 466 OD1 ASN A 34 13.376 -5.634 3.567 1.00 0.00 O ATOM 467 ND2 ASN A 34 14.680 -4.054 4.429 1.00 0.00 N ATOM 0 H ASN A 34 11.545 -1.557 1.914 1.00 0.00 H new ATOM 0 HA ASN A 34 11.167 -4.410 2.427 1.00 0.00 H new ATOM 0 HB2 ASN A 34 13.360 -3.550 1.673 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.410 -2.401 2.995 1.00 0.00 H new ATOM 0 HD21 ASN A 34 15.144 -4.730 5.036 1.00 0.00 H new ATOM 0 HD22 ASN A 34 14.956 -3.072 4.454 1.00 0.00 H new ATOM 474 N ARG A 35 11.066 -2.110 4.800 1.00 0.00 N ATOM 475 CA ARG A 35 10.673 -1.822 6.193 1.00 0.00 C ATOM 476 C ARG A 35 10.029 -0.424 6.297 1.00 0.00 C ATOM 477 O ARG A 35 10.010 0.386 5.372 1.00 0.00 O ATOM 478 CB ARG A 35 11.922 -1.896 7.114 1.00 0.00 C ATOM 479 CG ARG A 35 12.975 -0.779 6.890 1.00 0.00 C ATOM 480 CD ARG A 35 13.592 -0.783 5.471 1.00 0.00 C ATOM 481 NE ARG A 35 14.656 0.225 5.325 1.00 0.00 N ATOM 482 CZ ARG A 35 15.827 0.154 5.959 1.00 0.00 C ATOM 483 NH1 ARG A 35 16.090 -0.811 6.837 1.00 0.00 N ATOM 484 NH2 ARG A 35 16.737 1.082 5.688 1.00 0.00 N ATOM 0 H ARG A 35 11.309 -1.278 4.262 1.00 0.00 H new ATOM 0 HA ARG A 35 9.942 -2.565 6.511 1.00 0.00 H new ATOM 0 HB2 ARG A 35 11.591 -1.858 8.152 1.00 0.00 H new ATOM 0 HB3 ARG A 35 12.404 -2.862 6.968 1.00 0.00 H new ATOM 0 HG2 ARG A 35 12.509 0.189 7.071 1.00 0.00 H new ATOM 0 HG3 ARG A 35 13.773 -0.891 7.624 1.00 0.00 H new ATOM 0 HD2 ARG A 35 13.998 -1.771 5.256 1.00 0.00 H new ATOM 0 HD3 ARG A 35 12.810 -0.593 4.736 1.00 0.00 H new ATOM 0 HE ARG A 35 14.488 1.019 4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.387 -1.521 7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 35 16.995 -0.840 7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 35 16.529 1.818 5.013 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.644 1.059 6.154 1.00 0.00 H new HETATM 498 N NH2 A 36 9.500 -0.131 7.482 1.00 0.00 N TER 501 NH2 A 36