USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 7 LYS NZ :NH3+ 165:sc= 1.44 (180deg=0.0991) USER MOD Set 1.2: A 25 TYR OH : rot 150:sc= 0.872 USER MOD Single : A 1 CYS N :NH3+ 155:sc= 0.0959 (180deg=0) USER MOD Single : A 1 CYS SG : rot -2:sc= -0.928 USER MOD Single : A 3 LYS NZ :NH3+ -173:sc=-0.00516 (180deg=-0.0805) USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= 1.26 (180deg=0.136) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -3:sc= 0.145 USER MOD Single : A 23 ASN : amide:sc= 0.145 K(o=0.14,f=-5.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00252 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 10.029 -0.670 4.892 1.00 0.00 N ATOM 2 CA CYS A 1 9.003 -1.545 4.349 1.00 0.00 C ATOM 3 C CYS A 1 8.983 -1.455 2.827 1.00 0.00 C ATOM 4 O CYS A 1 8.966 -0.360 2.261 1.00 0.00 O ATOM 5 CB CYS A 1 7.628 -1.171 4.915 1.00 0.00 C ATOM 6 SG CYS A 1 7.495 -1.338 6.711 1.00 0.00 S ATOM 0 H3 CYS A 1 9.780 -0.406 5.866 1.00 0.00 H new ATOM 0 HA CYS A 1 9.234 -2.570 4.638 1.00 0.00 H new ATOM 0 HB2 CYS A 1 7.402 -0.141 4.639 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.871 -1.800 4.446 1.00 0.00 H new ATOM 0 HG CYS A 1 8.613 -1.798 7.188 1.00 0.00 H new ATOM 12 N PRO A 2 8.999 -2.610 2.143 1.00 0.00 N ATOM 13 CA PRO A 2 8.990 -2.665 0.680 1.00 0.00 C ATOM 14 C PRO A 2 7.672 -2.174 0.083 1.00 0.00 C ATOM 15 O PRO A 2 6.594 -2.582 0.508 1.00 0.00 O ATOM 16 CB PRO A 2 9.198 -4.151 0.370 1.00 0.00 C ATOM 17 CG PRO A 2 8.736 -4.867 1.592 1.00 0.00 C ATOM 18 CD PRO A 2 9.037 -3.953 2.747 1.00 0.00 C ATOM 0 HA PRO A 2 9.754 -2.017 0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.626 -4.455 -0.506 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.245 -4.367 0.158 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.670 -5.087 1.536 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.252 -5.820 1.704 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.299 -4.056 3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.011 -4.168 3.186 1.00 0.00 H new ATOM 26 N LYS A 3 7.776 -1.305 -0.911 1.00 0.00 N ATOM 27 CA LYS A 3 6.610 -0.755 -1.586 1.00 0.00 C ATOM 28 C LYS A 3 6.213 -1.644 -2.763 1.00 0.00 C ATOM 29 O LYS A 3 6.327 -1.257 -3.925 1.00 0.00 O ATOM 30 CB LYS A 3 6.878 0.685 -2.052 1.00 0.00 C ATOM 31 CG LYS A 3 8.144 0.855 -2.882 1.00 0.00 C ATOM 32 CD LYS A 3 8.264 2.273 -3.419 1.00 0.00 C ATOM 33 CE LYS A 3 9.488 2.438 -4.307 1.00 0.00 C ATOM 34 NZ LYS A 3 10.757 2.232 -3.556 1.00 0.00 N ATOM 0 H LYS A 3 8.667 -0.962 -1.271 1.00 0.00 H new ATOM 0 HA LYS A 3 5.781 -0.728 -0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.026 1.028 -2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.943 1.331 -1.176 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.016 0.619 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.135 0.149 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.367 2.524 -3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.322 2.974 -2.586 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.436 1.727 -5.131 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.485 3.436 -4.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.564 2.469 -4.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.767 2.845 -2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.828 1.238 -3.260 1.00 0.00 H new ATOM 48 N ILE A 4 5.764 -2.845 -2.447 1.00 0.00 N ATOM 49 CA ILE A 4 5.365 -3.800 -3.471 1.00 0.00 C ATOM 50 C ILE A 4 3.899 -3.602 -3.864 1.00 0.00 C ATOM 51 O ILE A 4 3.005 -3.587 -3.018 1.00 0.00 O ATOM 52 CB ILE A 4 5.603 -5.259 -3.000 1.00 0.00 C ATOM 53 CG1 ILE A 4 5.131 -6.263 -4.057 1.00 0.00 C ATOM 54 CG2 ILE A 4 4.917 -5.523 -1.665 1.00 0.00 C ATOM 55 CD1 ILE A 4 5.919 -6.203 -5.349 1.00 0.00 C ATOM 0 H ILE A 4 5.666 -3.185 -1.490 1.00 0.00 H new ATOM 0 HA ILE A 4 5.985 -3.619 -4.349 1.00 0.00 H new ATOM 0 HB ILE A 4 6.676 -5.391 -2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.201 -7.270 -3.646 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.079 -6.080 -4.275 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.100 -6.553 -1.359 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.315 -4.844 -0.911 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.844 -5.361 -1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.528 -6.942 -6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.829 -5.208 -5.784 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.968 -6.416 -5.145 1.00 0.00 H new ATOM 67 N LEU A 5 3.669 -3.437 -5.160 1.00 0.00 N ATOM 68 CA LEU A 5 2.327 -3.229 -5.682 1.00 0.00 C ATOM 69 C LEU A 5 1.673 -4.561 -6.035 1.00 0.00 C ATOM 70 O LEU A 5 2.262 -5.384 -6.736 1.00 0.00 O ATOM 71 CB LEU A 5 2.380 -2.328 -6.918 1.00 0.00 C ATOM 72 CG LEU A 5 1.019 -1.938 -7.501 1.00 0.00 C ATOM 73 CD1 LEU A 5 0.252 -1.061 -6.525 1.00 0.00 C ATOM 74 CD2 LEU A 5 1.195 -1.227 -8.834 1.00 0.00 C ATOM 0 H LEU A 5 4.400 -3.443 -5.872 1.00 0.00 H new ATOM 0 HA LEU A 5 1.728 -2.744 -4.911 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.921 -1.417 -6.661 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.957 -2.834 -7.692 1.00 0.00 H new ATOM 0 HG LEU A 5 0.443 -2.848 -7.670 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.713 -0.794 -6.957 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.095 -1.605 -5.593 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.823 -0.155 -6.324 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.218 -0.957 -9.234 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.790 -0.325 -8.690 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.704 -1.889 -9.535 1.00 0.00 H new ATOM 86 N LYS A 6 0.453 -4.760 -5.557 1.00 0.00 N ATOM 87 CA LYS A 6 -0.299 -5.982 -5.823 1.00 0.00 C ATOM 88 C LYS A 6 -1.785 -5.676 -5.873 1.00 0.00 C ATOM 89 O LYS A 6 -2.219 -4.599 -5.467 1.00 0.00 O ATOM 90 CB LYS A 6 -0.082 -7.038 -4.730 1.00 0.00 C ATOM 91 CG LYS A 6 1.354 -7.490 -4.522 1.00 0.00 C ATOM 92 CD LYS A 6 1.410 -8.652 -3.539 1.00 0.00 C ATOM 93 CE LYS A 6 0.721 -8.304 -2.226 1.00 0.00 C ATOM 94 NZ LYS A 6 0.402 -9.517 -1.423 1.00 0.00 N ATOM 0 H LYS A 6 -0.043 -4.084 -4.976 1.00 0.00 H new ATOM 0 HA LYS A 6 0.058 -6.371 -6.777 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.458 -6.640 -3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.687 -7.912 -4.971 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.788 -7.791 -5.475 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.952 -6.660 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.934 -9.527 -3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.449 -8.918 -3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.363 -7.643 -1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.197 -7.755 -2.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.450 -9.342 -0.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.232 -10.321 -2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.201 -9.737 -0.794 1.00 0.00 H new ATOM 108 N LYS A 7 -2.554 -6.651 -6.335 1.00 0.00 N ATOM 109 CA LYS A 7 -4.002 -6.534 -6.400 1.00 0.00 C ATOM 110 C LYS A 7 -4.577 -6.901 -5.039 1.00 0.00 C ATOM 111 O LYS A 7 -4.082 -7.832 -4.400 1.00 0.00 O ATOM 112 CB LYS A 7 -4.560 -7.489 -7.458 1.00 0.00 C ATOM 113 CG LYS A 7 -5.465 -6.830 -8.484 1.00 0.00 C ATOM 114 CD LYS A 7 -4.664 -6.062 -9.522 1.00 0.00 C ATOM 115 CE LYS A 7 -5.553 -5.583 -10.658 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.764 -4.984 -11.768 1.00 0.00 N ATOM 0 H LYS A 7 -2.193 -7.542 -6.674 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.276 -5.513 -6.667 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.727 -7.963 -7.977 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.116 -8.282 -6.957 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.070 -7.590 -8.979 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.154 -6.152 -7.981 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.179 -5.207 -9.051 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.873 -6.699 -9.919 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.137 -6.421 -11.039 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.262 -4.847 -10.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.362 -4.904 -12.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.433 -4.039 -11.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.945 -5.590 -11.978 1.00 0.00 H new ATOM 130 N CYS A 8 -5.593 -6.189 -4.581 1.00 0.00 N ATOM 131 CA CYS A 8 -6.172 -6.497 -3.280 1.00 0.00 C ATOM 132 C CYS A 8 -7.624 -6.063 -3.183 1.00 0.00 C ATOM 133 O CYS A 8 -8.048 -5.095 -3.806 1.00 0.00 O ATOM 134 CB CYS A 8 -5.358 -5.839 -2.159 1.00 0.00 C ATOM 135 SG CYS A 8 -5.431 -4.018 -2.136 1.00 0.00 S ATOM 0 H CYS A 8 -6.028 -5.410 -5.076 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.139 -7.580 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.714 -6.216 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.317 -6.147 -2.256 1.00 0.00 H new ATOM 140 N ARG A 9 -8.371 -6.794 -2.377 1.00 0.00 N ATOM 141 CA ARG A 9 -9.772 -6.511 -2.140 1.00 0.00 C ATOM 142 C ARG A 9 -10.041 -6.535 -0.637 1.00 0.00 C ATOM 143 O ARG A 9 -11.186 -6.634 -0.190 1.00 0.00 O ATOM 144 CB ARG A 9 -10.683 -7.496 -2.898 1.00 0.00 C ATOM 145 CG ARG A 9 -10.166 -8.931 -2.975 1.00 0.00 C ATOM 146 CD ARG A 9 -10.055 -9.577 -1.603 1.00 0.00 C ATOM 147 NE ARG A 9 -11.320 -9.524 -0.863 1.00 0.00 N ATOM 148 CZ ARG A 9 -12.370 -10.308 -1.108 1.00 0.00 C ATOM 149 NH1 ARG A 9 -12.289 -11.268 -2.024 1.00 0.00 N ATOM 150 NH2 ARG A 9 -13.497 -10.137 -0.424 1.00 0.00 N ATOM 0 H ARG A 9 -8.020 -7.604 -1.866 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.005 -5.518 -2.524 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.661 -7.504 -2.418 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.829 -7.124 -3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.834 -9.523 -3.600 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.189 -8.938 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.745 -10.616 -1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.278 -9.074 -1.028 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.402 -8.841 -0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.421 -11.407 -2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.094 -11.866 -2.209 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.557 -9.407 0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.302 -10.735 -0.609 1.00 0.00 H new ATOM 164 N ARG A 10 -8.955 -6.414 0.129 1.00 0.00 N ATOM 165 CA ARG A 10 -9.003 -6.378 1.585 1.00 0.00 C ATOM 166 C ARG A 10 -7.608 -6.157 2.152 1.00 0.00 C ATOM 167 O ARG A 10 -6.618 -6.135 1.423 1.00 0.00 O ATOM 168 CB ARG A 10 -9.608 -7.640 2.214 1.00 0.00 C ATOM 169 CG ARG A 10 -8.741 -8.880 2.110 1.00 0.00 C ATOM 170 CD ARG A 10 -9.127 -9.907 3.165 1.00 0.00 C ATOM 171 NE ARG A 10 -9.090 -9.337 4.516 1.00 0.00 N ATOM 172 CZ ARG A 10 -9.291 -10.030 5.636 1.00 0.00 C ATOM 173 NH1 ARG A 10 -9.555 -11.333 5.583 1.00 0.00 N ATOM 174 NH2 ARG A 10 -9.216 -9.413 6.808 1.00 0.00 N ATOM 0 H ARG A 10 -8.011 -6.338 -0.251 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.660 -5.547 1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.811 -7.443 3.267 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.567 -7.843 1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.844 -9.318 1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.693 -8.606 2.231 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.128 -10.284 2.956 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.448 -10.758 3.110 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.897 -8.339 4.604 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.604 -11.807 4.681 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.708 -11.858 6.444 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.006 -8.416 6.847 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.369 -9.936 7.670 1.00 0.00 H new ATOM 188 N ASP A 11 -7.564 -5.981 3.456 1.00 0.00 N ATOM 189 CA ASP A 11 -6.333 -5.730 4.206 1.00 0.00 C ATOM 190 C ASP A 11 -5.307 -6.869 4.125 1.00 0.00 C ATOM 191 O ASP A 11 -4.145 -6.634 3.801 1.00 0.00 O ATOM 192 CB ASP A 11 -6.702 -5.493 5.676 1.00 0.00 C ATOM 193 CG ASP A 11 -7.548 -6.627 6.241 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.667 -6.855 5.727 1.00 0.00 O ATOM 195 OD2 ASP A 11 -7.086 -7.322 7.162 1.00 0.00 O ATOM 0 H ASP A 11 -8.397 -6.007 4.045 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.858 -4.859 3.755 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.792 -5.391 6.267 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.248 -4.554 5.766 1.00 0.00 H new ATOM 200 N SER A 12 -5.733 -8.082 4.470 1.00 0.00 N ATOM 201 CA SER A 12 -4.847 -9.253 4.505 1.00 0.00 C ATOM 202 C SER A 12 -4.180 -9.571 3.165 1.00 0.00 C ATOM 203 O SER A 12 -3.162 -10.266 3.128 1.00 0.00 O ATOM 204 CB SER A 12 -5.627 -10.469 4.997 1.00 0.00 C ATOM 205 OG SER A 12 -6.259 -10.197 6.239 1.00 0.00 O ATOM 0 H SER A 12 -6.697 -8.285 4.733 1.00 0.00 H new ATOM 0 HA SER A 12 -4.038 -9.006 5.193 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.376 -10.749 4.257 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.953 -11.319 5.106 1.00 0.00 H new ATOM 0 HG SER A 12 -6.754 -10.989 6.534 1.00 0.00 H new ATOM 211 N ASP A 13 -4.747 -9.078 2.075 1.00 0.00 N ATOM 212 CA ASP A 13 -4.198 -9.330 0.744 1.00 0.00 C ATOM 213 C ASP A 13 -2.788 -8.769 0.611 1.00 0.00 C ATOM 214 O ASP A 13 -1.998 -9.216 -0.229 1.00 0.00 O ATOM 215 CB ASP A 13 -5.080 -8.708 -0.333 1.00 0.00 C ATOM 216 CG ASP A 13 -6.468 -9.305 -0.386 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.735 -10.290 0.331 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.303 -8.776 -1.141 1.00 0.00 O ATOM 0 H ASP A 13 -5.588 -8.500 2.082 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.166 -10.411 0.611 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.160 -7.636 -0.154 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.600 -8.834 -1.304 1.00 0.00 H new ATOM 223 N CYS A 14 -2.468 -7.784 1.433 1.00 0.00 N ATOM 224 CA CYS A 14 -1.157 -7.172 1.387 1.00 0.00 C ATOM 225 C CYS A 14 -0.508 -7.233 2.766 1.00 0.00 C ATOM 226 O CYS A 14 -1.183 -7.087 3.781 1.00 0.00 O ATOM 227 CB CYS A 14 -1.275 -5.725 0.901 1.00 0.00 C ATOM 228 SG CYS A 14 0.160 -5.156 -0.068 1.00 0.00 S ATOM 0 H CYS A 14 -3.096 -7.395 2.136 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.526 -7.718 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.174 -5.628 0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.402 -5.071 1.764 1.00 0.00 H new ATOM 233 N PRO A 15 0.815 -7.466 2.822 1.00 0.00 N ATOM 234 CA PRO A 15 1.553 -7.555 4.087 1.00 0.00 C ATOM 235 C PRO A 15 1.562 -6.233 4.848 1.00 0.00 C ATOM 236 O PRO A 15 1.266 -5.188 4.279 1.00 0.00 O ATOM 237 CB PRO A 15 2.975 -7.928 3.653 1.00 0.00 C ATOM 238 CG PRO A 15 3.069 -7.484 2.236 1.00 0.00 C ATOM 239 CD PRO A 15 1.694 -7.659 1.660 1.00 0.00 C ATOM 0 HA PRO A 15 1.099 -8.275 4.768 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.721 -7.431 4.273 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.148 -9.000 3.744 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.390 -6.444 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.801 -8.078 1.688 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.490 -6.930 0.876 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.566 -8.647 1.218 1.00 0.00 H new ATOM 247 N GLY A 16 1.909 -6.300 6.133 1.00 0.00 N ATOM 248 CA GLY A 16 1.958 -5.115 6.985 1.00 0.00 C ATOM 249 C GLY A 16 2.846 -4.007 6.441 1.00 0.00 C ATOM 250 O GLY A 16 2.735 -2.857 6.856 1.00 0.00 O ATOM 0 H GLY A 16 2.161 -7.167 6.607 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.947 -4.728 7.113 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.316 -5.403 7.973 1.00 0.00 H new ATOM 254 N ALA A 17 3.723 -4.357 5.506 1.00 0.00 N ATOM 255 CA ALA A 17 4.627 -3.394 4.887 1.00 0.00 C ATOM 256 C ALA A 17 3.860 -2.423 3.990 1.00 0.00 C ATOM 257 O ALA A 17 4.407 -1.421 3.520 1.00 0.00 O ATOM 258 CB ALA A 17 5.693 -4.123 4.085 1.00 0.00 C ATOM 0 H ALA A 17 3.827 -5.310 5.158 1.00 0.00 H new ATOM 0 HA ALA A 17 5.108 -2.817 5.677 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.364 -3.396 3.626 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.263 -4.776 4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.218 -4.720 3.307 1.00 0.00 H new ATOM 264 N CYS A 18 2.592 -2.733 3.758 1.00 0.00 N ATOM 265 CA CYS A 18 1.727 -1.912 2.930 1.00 0.00 C ATOM 266 C CYS A 18 0.287 -2.039 3.410 1.00 0.00 C ATOM 267 O CYS A 18 0.001 -2.742 4.376 1.00 0.00 O ATOM 268 CB CYS A 18 1.812 -2.342 1.460 1.00 0.00 C ATOM 269 SG CYS A 18 3.474 -2.284 0.749 1.00 0.00 S ATOM 0 H CYS A 18 2.136 -3.562 4.140 1.00 0.00 H new ATOM 0 HA CYS A 18 2.055 -0.876 3.011 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.429 -3.358 1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.157 -1.701 0.870 1.00 0.00 H new ATOM 0 HG CYS A 18 4.307 -1.817 1.631 1.00 0.00 H new ATOM 275 N ILE A 19 -0.613 -1.365 2.721 1.00 0.00 N ATOM 276 CA ILE A 19 -2.032 -1.403 3.053 1.00 0.00 C ATOM 277 C ILE A 19 -2.856 -1.436 1.779 1.00 0.00 C ATOM 278 O ILE A 19 -2.449 -0.878 0.763 1.00 0.00 O ATOM 279 CB ILE A 19 -2.480 -0.193 3.902 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.046 1.121 3.240 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.932 -0.294 5.320 1.00 0.00 C ATOM 282 CD1 ILE A 19 -2.528 2.361 3.964 1.00 0.00 C ATOM 0 H ILE A 19 -0.387 -0.777 1.919 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.193 -2.304 3.645 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.568 -0.201 3.961 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.958 1.146 3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.420 1.142 2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.260 0.569 5.899 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.300 -1.207 5.788 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.843 -0.316 5.288 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.181 3.249 3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.617 2.362 3.999 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.133 2.366 4.980 1.00 0.00 H new ATOM 294 N CYS A 20 -4.004 -2.087 1.822 1.00 0.00 N ATOM 295 CA CYS A 20 -4.853 -2.168 0.642 1.00 0.00 C ATOM 296 C CYS A 20 -5.563 -0.841 0.408 1.00 0.00 C ATOM 297 O CYS A 20 -6.285 -0.350 1.276 1.00 0.00 O ATOM 298 CB CYS A 20 -5.874 -3.293 0.782 1.00 0.00 C ATOM 299 SG CYS A 20 -6.841 -3.605 -0.731 1.00 0.00 S ATOM 0 H CYS A 20 -4.369 -2.562 2.648 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.219 -2.386 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.355 -4.209 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.558 -3.050 1.595 1.00 0.00 H new ATOM 304 N ARG A 21 -5.349 -0.268 -0.765 1.00 0.00 N ATOM 305 CA ARG A 21 -5.966 0.998 -1.124 1.00 0.00 C ATOM 306 C ARG A 21 -7.394 0.785 -1.607 1.00 0.00 C ATOM 307 O ARG A 21 -7.828 -0.344 -1.825 1.00 0.00 O ATOM 308 CB ARG A 21 -5.168 1.704 -2.214 1.00 0.00 C ATOM 309 CG ARG A 21 -3.709 1.937 -1.864 1.00 0.00 C ATOM 310 CD ARG A 21 -2.924 2.416 -3.076 1.00 0.00 C ATOM 311 NE ARG A 21 -3.484 3.643 -3.652 1.00 0.00 N ATOM 312 CZ ARG A 21 -3.370 4.855 -3.103 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.677 5.024 -1.979 1.00 0.00 N ATOM 314 NH2 ARG A 21 -3.942 5.902 -3.689 1.00 0.00 N ATOM 0 H ARG A 21 -4.749 -0.663 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.977 1.622 -0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.221 1.113 -3.128 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.637 2.665 -2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.637 2.675 -1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.271 1.014 -1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.888 2.592 -2.788 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.916 1.632 -3.834 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.995 3.565 -4.531 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.229 4.225 -1.531 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.594 5.953 -1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.466 5.778 -4.555 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.857 6.829 -3.272 1.00 0.00 H new ATOM 328 N GLY A 22 -8.104 1.885 -1.787 1.00 0.00 N ATOM 329 CA GLY A 22 -9.476 1.827 -2.256 1.00 0.00 C ATOM 330 C GLY A 22 -9.585 1.374 -3.700 1.00 0.00 C ATOM 331 O GLY A 22 -10.612 0.843 -4.110 1.00 0.00 O ATOM 0 H GLY A 22 -7.753 2.827 -1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.043 1.145 -1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.932 2.812 -2.153 1.00 0.00 H new ATOM 335 N ASN A 23 -8.530 1.598 -4.478 1.00 0.00 N ATOM 336 CA ASN A 23 -8.531 1.217 -5.888 1.00 0.00 C ATOM 337 C ASN A 23 -8.126 -0.246 -6.091 1.00 0.00 C ATOM 338 O ASN A 23 -7.860 -0.669 -7.214 1.00 0.00 O ATOM 339 CB ASN A 23 -7.624 2.145 -6.711 1.00 0.00 C ATOM 340 CG ASN A 23 -6.175 2.143 -6.254 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.856 2.558 -5.139 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.285 1.689 -7.120 1.00 0.00 N ATOM 0 H ASN A 23 -7.667 2.039 -4.159 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.556 1.325 -6.244 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.666 1.845 -7.758 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.012 3.162 -6.655 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.295 1.674 -6.874 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.588 1.353 -8.034 1.00 0.00 H new ATOM 349 N GLY A 24 -8.122 -1.017 -5.008 1.00 0.00 N ATOM 350 CA GLY A 24 -7.798 -2.434 -5.085 1.00 0.00 C ATOM 351 C GLY A 24 -6.330 -2.738 -5.346 1.00 0.00 C ATOM 352 O GLY A 24 -6.002 -3.760 -5.963 1.00 0.00 O ATOM 0 H GLY A 24 -8.339 -0.683 -4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.093 -2.911 -4.151 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.395 -2.887 -5.877 1.00 0.00 H new ATOM 356 N TYR A 25 -5.442 -1.886 -4.853 1.00 0.00 N ATOM 357 CA TYR A 25 -4.006 -2.101 -5.015 1.00 0.00 C ATOM 358 C TYR A 25 -3.283 -1.825 -3.711 1.00 0.00 C ATOM 359 O TYR A 25 -3.784 -1.105 -2.851 1.00 0.00 O ATOM 360 CB TYR A 25 -3.386 -1.202 -6.090 1.00 0.00 C ATOM 361 CG TYR A 25 -3.768 -1.516 -7.523 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.066 -1.349 -7.981 1.00 0.00 C ATOM 363 CD2 TYR A 25 -2.812 -1.965 -8.424 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.403 -1.619 -9.292 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.139 -2.239 -9.736 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.436 -2.064 -10.165 1.00 0.00 C ATOM 367 OH TYR A 25 -4.767 -2.331 -11.475 1.00 0.00 O ATOM 0 H TYR A 25 -5.687 -1.040 -4.338 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.891 -3.141 -5.321 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.667 -0.170 -5.878 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.301 -1.261 -6.003 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.828 -1.001 -7.299 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.794 -2.102 -8.092 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.419 -1.482 -9.631 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.382 -2.589 -10.423 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.990 -2.166 -12.049 1.00 0.00 H new ATOM 377 N CYS A 26 -2.099 -2.384 -3.587 1.00 0.00 N ATOM 378 CA CYS A 26 -1.278 -2.191 -2.400 1.00 0.00 C ATOM 379 C CYS A 26 -0.714 -0.776 -2.348 1.00 0.00 C ATOM 380 O CYS A 26 -0.235 -0.244 -3.347 1.00 0.00 O ATOM 381 CB CYS A 26 -0.120 -3.190 -2.358 1.00 0.00 C ATOM 382 SG CYS A 26 -0.596 -4.898 -1.938 1.00 0.00 S ATOM 0 H CYS A 26 -1.676 -2.982 -4.297 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.923 -2.355 -1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.373 -3.194 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.614 -2.843 -1.630 1.00 0.00 H new ATOM 387 N GLY A 27 -0.763 -0.187 -1.169 1.00 0.00 N ATOM 388 CA GLY A 27 -0.242 1.143 -0.968 1.00 0.00 C ATOM 389 C GLY A 27 0.858 1.120 0.065 1.00 0.00 C ATOM 390 O GLY A 27 0.721 0.443 1.081 1.00 0.00 O ATOM 0 H GLY A 27 -1.162 -0.615 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.141 1.538 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.041 1.810 -0.644 1.00 0.00 H new ATOM 394 N SER A 28 1.946 1.826 -0.209 1.00 0.00 N ATOM 395 CA SER A 28 3.095 1.868 0.690 1.00 0.00 C ATOM 396 C SER A 28 2.687 2.200 2.126 1.00 0.00 C ATOM 397 O SER A 28 1.967 3.168 2.375 1.00 0.00 O ATOM 398 CB SER A 28 4.100 2.895 0.175 1.00 0.00 C ATOM 399 OG SER A 28 4.364 2.688 -1.204 1.00 0.00 O ATOM 0 H SER A 28 2.059 2.384 -1.056 1.00 0.00 H new ATOM 0 HA SER A 28 3.550 0.878 0.707 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.711 3.901 0.329 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.027 2.821 0.743 1.00 0.00 H new ATOM 0 HG SER A 28 5.009 3.356 -1.518 1.00 0.00 H new ATOM 405 N GLY A 29 3.155 1.381 3.058 1.00 0.00 N ATOM 406 CA GLY A 29 2.846 1.575 4.458 1.00 0.00 C ATOM 407 C GLY A 29 4.057 1.318 5.324 1.00 0.00 C ATOM 408 O GLY A 29 4.070 0.392 6.130 1.00 0.00 O ATOM 0 H GLY A 29 3.751 0.576 2.864 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.491 2.593 4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.037 0.906 4.751 1.00 0.00 H new ATOM 412 N SER A 30 5.083 2.136 5.132 1.00 0.00 N ATOM 413 CA SER A 30 6.337 2.019 5.868 1.00 0.00 C ATOM 414 C SER A 30 6.191 2.491 7.318 1.00 0.00 C ATOM 415 O SER A 30 7.001 3.275 7.814 1.00 0.00 O ATOM 416 CB SER A 30 7.417 2.829 5.150 1.00 0.00 C ATOM 417 OG SER A 30 7.442 2.516 3.764 1.00 0.00 O ATOM 0 H SER A 30 5.070 2.903 4.459 1.00 0.00 H new ATOM 0 HA SER A 30 6.622 0.967 5.900 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.229 3.894 5.284 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.391 2.619 5.593 1.00 0.00 H new ATOM 0 HG SER A 30 8.138 3.045 3.322 1.00 0.00 H new ATOM 423 N ASP A 31 5.155 2.001 7.983 1.00 0.00 N ATOM 424 CA ASP A 31 4.887 2.349 9.375 1.00 0.00 C ATOM 425 C ASP A 31 5.975 1.760 10.267 1.00 0.00 C ATOM 426 O ASP A 31 6.598 2.457 11.070 1.00 0.00 O ATOM 427 CB ASP A 31 3.515 1.808 9.795 1.00 0.00 C ATOM 428 CG ASP A 31 3.073 2.287 11.168 1.00 0.00 C ATOM 429 OD1 ASP A 31 3.720 3.196 11.725 1.00 0.00 O ATOM 430 OD2 ASP A 31 2.058 1.763 11.676 1.00 0.00 O ATOM 0 H ASP A 31 4.478 1.354 7.578 1.00 0.00 H new ATOM 0 HA ASP A 31 4.885 3.434 9.480 1.00 0.00 H new ATOM 0 HB2 ASP A 31 2.772 2.109 9.056 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.545 0.718 9.791 1.00 0.00 H new ATOM 435 N GLY A 32 6.218 0.469 10.089 1.00 0.00 N ATOM 436 CA GLY A 32 7.242 -0.219 10.853 1.00 0.00 C ATOM 437 C GLY A 32 8.640 0.034 10.318 1.00 0.00 C ATOM 438 O GLY A 32 9.425 -0.900 10.151 1.00 0.00 O ATOM 0 H GLY A 32 5.719 -0.120 9.422 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.192 0.103 11.893 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.041 -1.290 10.841 1.00 0.00 H new ATOM 442 N GLY A 33 8.949 1.293 10.046 1.00 0.00 N ATOM 443 CA GLY A 33 10.254 1.645 9.529 1.00 0.00 C ATOM 444 C GLY A 33 10.420 1.260 8.073 1.00 0.00 C ATOM 445 O GLY A 33 9.615 1.642 7.226 1.00 0.00 O ATOM 0 H GLY A 33 8.315 2.081 10.175 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.408 2.719 9.638 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.023 1.151 10.123 1.00 0.00 H new ATOM 449 N VAL A 34 11.464 0.498 7.780 1.00 0.00 N ATOM 450 CA VAL A 34 11.730 0.061 6.426 1.00 0.00 C ATOM 451 C VAL A 34 10.698 -0.972 5.985 1.00 0.00 C ATOM 452 O VAL A 34 10.504 -2.005 6.627 1.00 0.00 O ATOM 453 CB VAL A 34 13.165 -0.509 6.279 1.00 0.00 C ATOM 454 CG1 VAL A 34 13.423 -1.631 7.277 1.00 0.00 C ATOM 455 CG2 VAL A 34 13.416 -0.985 4.855 1.00 0.00 C ATOM 0 H VAL A 34 12.141 0.171 8.469 1.00 0.00 H new ATOM 0 HA VAL A 34 11.654 0.934 5.778 1.00 0.00 H new ATOM 0 HB VAL A 34 13.864 0.298 6.499 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.437 -2.008 7.147 1.00 0.00 H new ATOM 0 HG12 VAL A 34 13.305 -1.250 8.291 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.711 -2.439 7.108 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.429 -1.380 4.777 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.700 -1.767 4.601 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.299 -0.149 4.166 1.00 0.00 H new TER 465 VAL A 34