USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 195 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0295 USER MOD Single : A 8 THR OG1 : rot 80:sc= 0.483 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= -0.513 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0853 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.391 -3.140 0.998 1.00 0.00 N ATOM 2 CA GLU A 1 16.025 -2.088 1.982 1.00 0.00 C ATOM 3 C GLU A 1 16.145 -0.696 1.370 1.00 0.00 C ATOM 4 O GLU A 1 16.911 0.141 1.849 1.00 0.00 O ATOM 5 CB GLU A 1 16.947 -2.217 3.197 1.00 0.00 C ATOM 6 CG GLU A 1 16.384 -3.100 4.298 1.00 0.00 C ATOM 7 CD GLU A 1 16.946 -4.508 4.260 1.00 0.00 C ATOM 8 OE1 GLU A 1 18.118 -4.668 3.861 1.00 0.00 O ATOM 9 OE2 GLU A 1 16.214 -5.450 4.630 1.00 0.00 O ATOM 0 H1 GLU A 1 16.300 -4.076 1.441 1.00 0.00 H new ATOM 0 H2 GLU A 1 15.756 -3.083 0.176 1.00 0.00 H new ATOM 0 H3 GLU A 1 17.373 -2.998 0.687 1.00 0.00 H new ATOM 0 HA GLU A 1 14.986 -2.223 2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 1 17.906 -2.622 2.873 1.00 0.00 H new ATOM 0 HB3 GLU A 1 17.140 -1.224 3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 1 16.603 -2.651 5.267 1.00 0.00 H new ATOM 0 HG3 GLU A 1 15.299 -3.143 4.205 1.00 0.00 H new ATOM 18 N SER A 2 15.382 -0.455 0.309 1.00 0.00 N ATOM 19 CA SER A 2 15.402 0.836 -0.370 1.00 0.00 C ATOM 20 C SER A 2 14.225 1.702 0.074 1.00 0.00 C ATOM 21 O SER A 2 13.281 1.210 0.693 1.00 0.00 O ATOM 22 CB SER A 2 15.363 0.637 -1.887 1.00 0.00 C ATOM 23 OG SER A 2 14.838 -0.636 -2.221 1.00 0.00 O ATOM 0 H SER A 2 14.742 -1.136 -0.099 1.00 0.00 H new ATOM 0 HA SER A 2 16.326 1.347 -0.102 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.753 1.417 -2.344 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.368 0.738 -2.296 1.00 0.00 H new ATOM 0 HG SER A 2 14.822 -0.738 -3.196 1.00 0.00 H new ATOM 29 N PRO A 3 14.264 3.008 -0.240 1.00 0.00 N ATOM 30 CA PRO A 3 13.194 3.941 0.129 1.00 0.00 C ATOM 31 C PRO A 3 11.899 3.658 -0.623 1.00 0.00 C ATOM 32 O PRO A 3 10.806 3.901 -0.112 1.00 0.00 O ATOM 33 CB PRO A 3 13.757 5.308 -0.267 1.00 0.00 C ATOM 34 CG PRO A 3 14.759 5.013 -1.329 1.00 0.00 C ATOM 35 CD PRO A 3 15.352 3.677 -0.978 1.00 0.00 C ATOM 0 HA PRO A 3 12.934 3.866 1.185 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.972 5.967 -0.636 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.219 5.808 0.585 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.289 4.985 -2.312 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.528 5.784 -1.365 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.638 3.117 -1.868 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.248 3.782 -0.366 1.00 0.00 H new ATOM 43 N GLU A 4 12.030 3.145 -1.842 1.00 0.00 N ATOM 44 CA GLU A 4 10.875 2.828 -2.668 1.00 0.00 C ATOM 45 C GLU A 4 10.029 1.732 -2.028 1.00 0.00 C ATOM 46 O GLU A 4 8.811 1.696 -2.198 1.00 0.00 O ATOM 47 CB GLU A 4 11.330 2.390 -4.060 1.00 0.00 C ATOM 48 CG GLU A 4 12.469 1.382 -4.040 1.00 0.00 C ATOM 49 CD GLU A 4 12.118 0.089 -4.749 1.00 0.00 C ATOM 50 OE1 GLU A 4 11.304 -0.686 -4.203 1.00 0.00 O ATOM 51 OE2 GLU A 4 12.657 -0.150 -5.850 1.00 0.00 O ATOM 0 H GLU A 4 12.929 2.940 -2.279 1.00 0.00 H new ATOM 0 HA GLU A 4 10.263 3.726 -2.755 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.482 1.957 -4.591 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.644 3.269 -4.624 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.347 1.823 -4.511 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.737 1.164 -3.006 1.00 0.00 H new ATOM 58 N GLN A 5 10.685 0.839 -1.292 1.00 0.00 N ATOM 59 CA GLN A 5 9.994 -0.261 -0.627 1.00 0.00 C ATOM 60 C GLN A 5 8.887 0.259 0.286 1.00 0.00 C ATOM 61 O GLN A 5 7.807 -0.327 0.364 1.00 0.00 O ATOM 62 CB GLN A 5 10.987 -1.098 0.183 1.00 0.00 C ATOM 63 CG GLN A 5 11.558 -2.277 -0.588 1.00 0.00 C ATOM 64 CD GLN A 5 12.012 -3.402 0.321 1.00 0.00 C ATOM 65 OE1 GLN A 5 13.160 -3.433 0.764 1.00 0.00 O ATOM 66 NE2 GLN A 5 11.110 -4.335 0.603 1.00 0.00 N ATOM 0 H GLN A 5 11.694 0.856 -1.141 1.00 0.00 H new ATOM 0 HA GLN A 5 9.540 -0.887 -1.395 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.806 -0.458 0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.491 -1.467 1.081 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.804 -2.654 -1.279 1.00 0.00 H new ATOM 0 HG3 GLN A 5 12.401 -1.939 -1.190 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.170 -4.269 0.214 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.358 -5.117 1.209 1.00 0.00 H new ATOM 75 N ARG A 6 9.162 1.361 0.974 1.00 0.00 N ATOM 76 CA ARG A 6 8.189 1.959 1.880 1.00 0.00 C ATOM 77 C ARG A 6 6.926 2.371 1.129 1.00 0.00 C ATOM 78 O ARG A 6 5.815 2.022 1.527 1.00 0.00 O ATOM 79 CB ARG A 6 8.798 3.168 2.589 1.00 0.00 C ATOM 80 CG ARG A 6 8.876 3.011 4.098 1.00 0.00 C ATOM 81 CD ARG A 6 9.897 3.960 4.705 1.00 0.00 C ATOM 82 NE ARG A 6 9.279 5.193 5.187 1.00 0.00 N ATOM 83 CZ ARG A 6 9.934 6.137 5.860 1.00 0.00 C ATOM 84 NH1 ARG A 6 11.225 5.992 6.133 1.00 0.00 N ATOM 85 NH2 ARG A 6 9.296 7.228 6.262 1.00 0.00 N ATOM 0 H ARG A 6 10.051 1.859 0.922 1.00 0.00 H new ATOM 0 HA ARG A 6 7.916 1.212 2.625 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.800 3.342 2.198 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.206 4.053 2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.896 3.201 4.536 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.142 1.983 4.345 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.408 3.464 5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.655 4.202 3.960 1.00 0.00 H new ATOM 0 HE ARG A 6 8.288 5.339 4.997 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.720 5.154 5.827 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.722 6.718 6.649 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.304 7.344 6.056 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.797 7.951 6.778 1.00 0.00 H new ATOM 99 N ALA A 7 7.105 3.115 0.042 1.00 0.00 N ATOM 100 CA ALA A 7 5.980 3.575 -0.763 1.00 0.00 C ATOM 101 C ALA A 7 5.196 2.401 -1.339 1.00 0.00 C ATOM 102 O ALA A 7 3.969 2.440 -1.414 1.00 0.00 O ATOM 103 CB ALA A 7 6.469 4.485 -1.880 1.00 0.00 C ATOM 0 H ALA A 7 8.018 3.412 -0.301 1.00 0.00 H new ATOM 0 HA ALA A 7 5.310 4.139 -0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.619 4.821 -2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.976 5.349 -1.450 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.163 3.938 -2.518 1.00 0.00 H new ATOM 109 N THR A 8 5.912 1.356 -1.745 1.00 0.00 N ATOM 110 CA THR A 8 5.282 0.173 -2.313 1.00 0.00 C ATOM 111 C THR A 8 4.294 -0.445 -1.329 1.00 0.00 C ATOM 112 O THR A 8 3.090 -0.475 -1.582 1.00 0.00 O ATOM 113 CB THR A 8 6.342 -0.848 -2.700 1.00 0.00 C ATOM 114 OG1 THR A 8 7.525 -0.204 -3.140 1.00 0.00 O ATOM 115 CG2 THR A 8 5.895 -1.789 -3.796 1.00 0.00 C ATOM 0 H THR A 8 6.929 1.307 -1.690 1.00 0.00 H new ATOM 0 HA THR A 8 4.732 0.474 -3.205 1.00 0.00 H new ATOM 0 HB THR A 8 6.524 -1.430 -1.797 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.045 0.092 -2.364 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.698 -2.490 -4.023 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.014 -2.340 -3.466 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.650 -1.216 -4.690 1.00 0.00 H new ATOM 123 N ARG A 9 4.810 -0.931 -0.204 1.00 0.00 N ATOM 124 CA ARG A 9 3.968 -1.540 0.819 1.00 0.00 C ATOM 125 C ARG A 9 2.921 -0.546 1.311 1.00 0.00 C ATOM 126 O ARG A 9 1.776 -0.912 1.576 1.00 0.00 O ATOM 127 CB ARG A 9 4.821 -2.025 1.992 1.00 0.00 C ATOM 128 CG ARG A 9 4.079 -2.953 2.942 1.00 0.00 C ATOM 129 CD ARG A 9 4.773 -4.300 3.068 1.00 0.00 C ATOM 130 NE ARG A 9 4.105 -5.335 2.282 1.00 0.00 N ATOM 131 CZ ARG A 9 4.324 -6.639 2.435 1.00 0.00 C ATOM 132 NH1 ARG A 9 5.192 -7.072 3.342 1.00 0.00 N ATOM 133 NH2 ARG A 9 3.674 -7.514 1.680 1.00 0.00 N ATOM 0 H ARG A 9 5.805 -0.915 0.022 1.00 0.00 H new ATOM 0 HA ARG A 9 3.457 -2.396 0.377 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.698 -2.542 1.603 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.182 -1.161 2.550 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.008 -2.487 3.925 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.060 -3.101 2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.808 -4.207 2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.797 -4.599 4.116 1.00 0.00 H new ATOM 0 HE ARG A 9 3.431 -5.041 1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.695 -6.404 3.926 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.356 -8.072 3.455 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.006 -7.188 0.982 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.842 -8.513 1.798 1.00 0.00 H new ATOM 147 N LEU A 10 3.325 0.715 1.422 1.00 0.00 N ATOM 148 CA LEU A 10 2.429 1.770 1.872 1.00 0.00 C ATOM 149 C LEU A 10 1.289 1.966 0.879 1.00 0.00 C ATOM 150 O LEU A 10 0.128 2.099 1.266 1.00 0.00 O ATOM 151 CB LEU A 10 3.203 3.078 2.045 1.00 0.00 C ATOM 152 CG LEU A 10 3.953 3.215 3.371 1.00 0.00 C ATOM 153 CD1 LEU A 10 5.074 4.234 3.247 1.00 0.00 C ATOM 154 CD2 LEU A 10 2.995 3.604 4.486 1.00 0.00 C ATOM 0 H LEU A 10 4.271 1.030 1.205 1.00 0.00 H new ATOM 0 HA LEU A 10 2.005 1.477 2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.919 3.169 1.229 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.506 3.910 1.952 1.00 0.00 H new ATOM 0 HG LEU A 10 4.395 2.250 3.619 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.596 4.318 4.200 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.775 3.912 2.476 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.656 5.203 2.976 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.545 3.697 5.422 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.524 4.557 4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.228 2.837 4.591 1.00 0.00 H new ATOM 166 N LYS A 11 1.632 1.978 -0.405 1.00 0.00 N ATOM 167 CA LYS A 11 0.644 2.153 -1.460 1.00 0.00 C ATOM 168 C LYS A 11 -0.304 0.960 -1.516 1.00 0.00 C ATOM 169 O LYS A 11 -1.519 1.125 -1.623 1.00 0.00 O ATOM 170 CB LYS A 11 1.338 2.333 -2.812 1.00 0.00 C ATOM 171 CG LYS A 11 1.554 3.788 -3.195 1.00 0.00 C ATOM 172 CD LYS A 11 1.429 3.994 -4.696 1.00 0.00 C ATOM 173 CE LYS A 11 1.460 5.470 -5.059 1.00 0.00 C ATOM 174 NZ LYS A 11 0.889 5.721 -6.411 1.00 0.00 N ATOM 0 H LYS A 11 2.589 1.868 -0.739 1.00 0.00 H new ATOM 0 HA LYS A 11 0.062 3.048 -1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.302 1.825 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.742 1.847 -3.585 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.825 4.413 -2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.541 4.110 -2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.242 3.476 -5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.498 3.551 -5.049 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.899 6.038 -4.317 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.488 5.830 -5.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.928 6.739 -6.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.439 5.199 -7.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.100 5.401 -6.435 1.00 0.00 H new ATOM 188 N ARG A 12 0.261 -0.242 -1.439 1.00 0.00 N ATOM 189 CA ARG A 12 -0.532 -1.466 -1.479 1.00 0.00 C ATOM 190 C ARG A 12 -1.569 -1.480 -0.360 1.00 0.00 C ATOM 191 O ARG A 12 -2.733 -1.815 -0.582 1.00 0.00 O ATOM 192 CB ARG A 12 0.378 -2.690 -1.362 1.00 0.00 C ATOM 193 CG ARG A 12 0.835 -3.239 -2.704 1.00 0.00 C ATOM 194 CD ARG A 12 0.908 -4.757 -2.690 1.00 0.00 C ATOM 195 NE ARG A 12 -0.387 -5.365 -2.396 1.00 0.00 N ATOM 196 CZ ARG A 12 -0.669 -6.649 -2.607 1.00 0.00 C ATOM 197 NH1 ARG A 12 0.250 -7.463 -3.111 1.00 0.00 N ATOM 198 NH2 ARG A 12 -1.873 -7.121 -2.311 1.00 0.00 N ATOM 0 H ARG A 12 1.266 -0.394 -1.349 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.055 -1.500 -2.434 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.254 -2.426 -0.770 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.150 -3.474 -0.819 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.147 -2.914 -3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.814 -2.829 -2.951 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.264 -5.112 -3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.636 -5.078 -1.945 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.119 -4.771 -2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.178 -7.106 -3.339 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.028 -8.446 -3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.583 -6.500 -1.922 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.089 -8.105 -2.473 1.00 0.00 H new ATOM 212 N MET A 13 -1.138 -1.115 0.842 1.00 0.00 N ATOM 213 CA MET A 13 -2.029 -1.085 1.995 1.00 0.00 C ATOM 214 C MET A 13 -3.115 -0.029 1.817 1.00 0.00 C ATOM 215 O MET A 13 -4.284 -0.269 2.119 1.00 0.00 O ATOM 216 CB MET A 13 -1.233 -0.806 3.272 1.00 0.00 C ATOM 217 CG MET A 13 -1.703 -1.614 4.471 1.00 0.00 C ATOM 218 SD MET A 13 -0.719 -1.300 5.949 1.00 0.00 S ATOM 219 CE MET A 13 0.672 -2.392 5.668 1.00 0.00 C ATOM 0 H MET A 13 -0.178 -0.836 1.043 1.00 0.00 H new ATOM 0 HA MET A 13 -2.508 -2.060 2.079 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.181 -1.022 3.089 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.304 0.255 3.510 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.747 -1.377 4.677 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.659 -2.676 4.229 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.372 -2.311 6.500 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.318 -3.420 5.591 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.174 -2.111 4.742 1.00 0.00 H new ATOM 229 N SER A 14 -2.720 1.142 1.327 1.00 0.00 N ATOM 230 CA SER A 14 -3.656 2.236 1.111 1.00 0.00 C ATOM 231 C SER A 14 -4.639 1.909 -0.007 1.00 0.00 C ATOM 232 O SER A 14 -5.853 1.971 0.184 1.00 0.00 O ATOM 233 CB SER A 14 -2.895 3.522 0.784 1.00 0.00 C ATOM 234 OG SER A 14 -2.636 3.627 -0.605 1.00 0.00 O ATOM 0 H SER A 14 -1.756 1.356 1.072 1.00 0.00 H new ATOM 0 HA SER A 14 -4.225 2.380 2.029 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.474 4.384 1.114 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.954 3.540 1.334 1.00 0.00 H new ATOM 0 HG SER A 14 -2.150 4.459 -0.785 1.00 0.00 H new ATOM 240 N GLU A 15 -4.108 1.559 -1.173 1.00 0.00 N ATOM 241 CA GLU A 15 -4.939 1.220 -2.320 1.00 0.00 C ATOM 242 C GLU A 15 -5.962 0.153 -1.945 1.00 0.00 C ATOM 243 O GLU A 15 -7.125 0.225 -2.342 1.00 0.00 O ATOM 244 CB GLU A 15 -4.065 0.736 -3.479 1.00 0.00 C ATOM 245 CG GLU A 15 -3.415 -0.615 -3.234 1.00 0.00 C ATOM 246 CD GLU A 15 -2.616 -1.104 -4.427 1.00 0.00 C ATOM 247 OE1 GLU A 15 -2.236 -0.265 -5.270 1.00 0.00 O ATOM 248 OE2 GLU A 15 -2.372 -2.325 -4.518 1.00 0.00 O ATOM 0 H GLU A 15 -3.105 1.503 -1.348 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.477 2.114 -2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.674 0.678 -4.381 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.286 1.475 -3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.759 -0.546 -2.366 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.186 -1.347 -2.994 1.00 0.00 H new ATOM 255 N TYR A 16 -5.519 -0.829 -1.167 1.00 0.00 N ATOM 256 CA TYR A 16 -6.394 -1.904 -0.725 1.00 0.00 C ATOM 257 C TYR A 16 -7.487 -1.357 0.184 1.00 0.00 C ATOM 258 O TYR A 16 -8.675 -1.572 -0.055 1.00 0.00 O ATOM 259 CB TYR A 16 -5.590 -2.974 0.014 1.00 0.00 C ATOM 260 CG TYR A 16 -6.267 -4.326 0.048 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.508 -5.033 -1.123 1.00 0.00 C ATOM 262 CD2 TYR A 16 -6.666 -4.894 1.251 1.00 0.00 C ATOM 263 CE1 TYR A 16 -7.127 -6.268 -1.097 1.00 0.00 C ATOM 264 CE2 TYR A 16 -7.286 -6.129 1.286 1.00 0.00 C ATOM 265 CZ TYR A 16 -7.513 -6.812 0.110 1.00 0.00 C ATOM 266 OH TYR A 16 -8.130 -8.041 0.141 1.00 0.00 O ATOM 0 H TYR A 16 -4.559 -0.901 -0.831 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.857 -2.354 -1.603 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.615 -3.077 -0.462 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.412 -2.641 1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.206 -4.610 -2.070 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.489 -4.362 2.174 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.308 -6.804 -2.017 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.591 -6.557 2.230 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.336 -8.280 1.069 1.00 0.00 H new ATOM 276 N ALA A 17 -7.073 -0.640 1.224 1.00 0.00 N ATOM 277 CA ALA A 17 -8.011 -0.050 2.172 1.00 0.00 C ATOM 278 C ALA A 17 -9.028 0.831 1.457 1.00 0.00 C ATOM 279 O ALA A 17 -10.225 0.763 1.731 1.00 0.00 O ATOM 280 CB ALA A 17 -7.260 0.753 3.224 1.00 0.00 C ATOM 0 H ALA A 17 -6.092 -0.453 1.432 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.552 -0.858 2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.971 1.188 3.926 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.575 0.097 3.762 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.695 1.549 2.739 1.00 0.00 H new ATOM 286 N ALA A 18 -8.541 1.654 0.534 1.00 0.00 N ATOM 287 CA ALA A 18 -9.406 2.546 -0.228 1.00 0.00 C ATOM 288 C ALA A 18 -10.469 1.759 -0.984 1.00 0.00 C ATOM 289 O ALA A 18 -11.663 1.887 -0.715 1.00 0.00 O ATOM 290 CB ALA A 18 -8.580 3.375 -1.198 1.00 0.00 C ATOM 0 H ALA A 18 -7.551 1.721 0.296 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.909 3.213 0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.237 4.037 -1.762 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.855 3.970 -0.642 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.055 2.713 -1.887 1.00 0.00 H new ATOM 296 N LYS A 19 -10.021 0.944 -1.933 1.00 0.00 N ATOM 297 CA LYS A 19 -10.924 0.128 -2.739 1.00 0.00 C ATOM 298 C LYS A 19 -11.913 -0.638 -1.861 1.00 0.00 C ATOM 299 O LYS A 19 -13.117 -0.628 -2.114 1.00 0.00 O ATOM 300 CB LYS A 19 -10.123 -0.853 -3.599 1.00 0.00 C ATOM 301 CG LYS A 19 -10.653 -0.994 -5.016 1.00 0.00 C ATOM 302 CD LYS A 19 -9.970 -2.132 -5.756 1.00 0.00 C ATOM 303 CE LYS A 19 -8.835 -1.625 -6.631 1.00 0.00 C ATOM 304 NZ LYS A 19 -8.153 -2.734 -7.354 1.00 0.00 N ATOM 0 H LYS A 19 -9.034 0.830 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.491 0.796 -3.387 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.085 -0.523 -3.640 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.128 -1.832 -3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.728 -1.171 -4.987 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.498 -0.061 -5.558 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.582 -2.854 -5.037 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.700 -2.657 -6.373 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.226 -0.907 -7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.110 -1.094 -6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.386 -2.347 -7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.758 -3.406 -6.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.839 -3.225 -7.963 1.00 0.00 H new ATOM 318 N ARG A 20 -11.396 -1.302 -0.832 1.00 0.00 N ATOM 319 CA ARG A 20 -12.236 -2.072 0.078 1.00 0.00 C ATOM 320 C ARG A 20 -13.192 -1.166 0.845 1.00 0.00 C ATOM 321 O ARG A 20 -14.394 -1.423 0.905 1.00 0.00 O ATOM 322 CB ARG A 20 -11.371 -2.869 1.052 1.00 0.00 C ATOM 323 CG ARG A 20 -11.317 -4.356 0.739 1.00 0.00 C ATOM 324 CD ARG A 20 -11.522 -5.199 1.988 1.00 0.00 C ATOM 325 NE ARG A 20 -10.429 -5.037 2.943 1.00 0.00 N ATOM 326 CZ ARG A 20 -10.480 -5.456 4.206 1.00 0.00 C ATOM 327 NH1 ARG A 20 -11.568 -6.060 4.668 1.00 0.00 N ATOM 328 NH2 ARG A 20 -9.441 -5.269 5.008 1.00 0.00 N ATOM 0 H ARG A 20 -10.401 -1.322 -0.608 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.830 -2.765 -0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.358 -2.466 1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.756 -2.732 2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.083 -4.602 0.004 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.354 -4.599 0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.463 -4.920 2.463 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.605 -6.249 1.707 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.577 -4.576 2.624 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.370 -6.205 4.055 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.602 -6.379 5.636 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.603 -4.804 4.658 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.479 -5.590 5.976 1.00 0.00 H new ATOM 342 N LEU A 21 -12.648 -0.105 1.431 1.00 0.00 N ATOM 343 CA LEU A 21 -13.449 0.843 2.198 1.00 0.00 C ATOM 344 C LEU A 21 -14.620 1.369 1.373 1.00 0.00 C ATOM 345 O LEU A 21 -15.689 1.660 1.910 1.00 0.00 O ATOM 346 CB LEU A 21 -12.580 2.010 2.669 1.00 0.00 C ATOM 347 CG LEU A 21 -11.825 1.769 3.977 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.777 2.850 4.195 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.794 1.719 5.148 1.00 0.00 C ATOM 0 H LEU A 21 -11.654 0.121 1.390 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.849 0.319 3.066 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.857 2.243 1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.213 2.889 2.790 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.316 0.807 3.910 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.250 2.662 5.130 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.066 2.839 3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.264 3.824 4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.241 1.547 6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.330 2.666 5.217 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.507 0.909 4.996 1.00 0.00 H new ATOM 361 N SER A 22 -14.411 1.489 0.066 1.00 0.00 N ATOM 362 CA SER A 22 -15.451 1.980 -0.832 1.00 0.00 C ATOM 363 C SER A 22 -16.680 1.079 -0.786 1.00 0.00 C ATOM 364 O SER A 22 -17.750 1.494 -0.341 1.00 0.00 O ATOM 365 CB SER A 22 -14.919 2.066 -2.263 1.00 0.00 C ATOM 366 OG SER A 22 -14.430 3.365 -2.549 1.00 0.00 O ATOM 0 H SER A 22 -13.532 1.253 -0.395 1.00 0.00 H new ATOM 0 HA SER A 22 -15.742 2.977 -0.500 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.122 1.335 -2.402 1.00 0.00 H new ATOM 0 HB3 SER A 22 -15.712 1.810 -2.965 1.00 0.00 H new ATOM 0 HG SER A 22 -14.094 3.393 -3.469 1.00 0.00 H new ATOM 372 N SER A 23 -16.520 -0.157 -1.249 1.00 0.00 N ATOM 373 CA SER A 23 -17.617 -1.117 -1.261 1.00 0.00 C ATOM 374 C SER A 23 -18.123 -1.383 0.153 1.00 0.00 C ATOM 375 O SER A 23 -18.937 -2.315 0.324 1.00 0.00 O ATOM 376 CB SER A 23 -17.169 -2.428 -1.910 1.00 0.00 C ATOM 377 OG SER A 23 -15.774 -2.624 -1.752 1.00 0.00 O ATOM 378 OXT SER A 23 -17.700 -0.659 1.079 1.00 0.00 O ATOM 0 H SER A 23 -15.641 -0.517 -1.621 1.00 0.00 H new ATOM 0 HA SER A 23 -18.433 -0.691 -1.845 1.00 0.00 H new ATOM 0 HB2 SER A 23 -17.710 -3.262 -1.463 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.420 -2.417 -2.971 1.00 0.00 H new ATOM 0 HG SER A 23 -15.513 -3.469 -2.174 1.00 0.00 H new TER 384 SER A 23