USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 Single : A 3 GLN : amide:sc= -0.916 K(o=-0.92,f=-4.7!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0204 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc=-0.00215 (180deg=-0.169) USER MOD Single : A 19 MET CE :methyl -171:sc= -0.639 (180deg=-0.828) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.593 4.245 -0.128 1.00 0.00 N ATOM 23 CA CYS A 2 -7.249 4.408 -0.571 1.00 0.00 C ATOM 24 C CYS A 2 -6.276 4.665 0.542 1.00 0.00 C ATOM 25 O CYS A 2 -6.554 5.362 1.522 1.00 0.00 O ATOM 26 CB CYS A 2 -7.129 5.423 -1.692 1.00 0.00 C ATOM 27 SG CYS A 2 -7.645 4.756 -3.299 1.00 0.00 S ATOM 0 HA CYS A 2 -6.962 3.443 -0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.737 6.296 -1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.096 5.763 -1.759 1.00 0.00 H new ATOM 32 N GLN A 3 -5.136 4.109 0.370 1.00 0.00 N ATOM 33 CA GLN A 3 -4.098 4.173 1.324 1.00 0.00 C ATOM 34 C GLN A 3 -3.318 5.430 1.073 1.00 0.00 C ATOM 35 O GLN A 3 -2.743 5.599 -0.010 1.00 0.00 O ATOM 36 CB GLN A 3 -3.167 2.921 1.206 1.00 0.00 C ATOM 37 CG GLN A 3 -3.741 1.659 1.836 1.00 0.00 C ATOM 38 CD GLN A 3 -5.059 1.282 1.273 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.312 1.420 0.066 1.00 0.00 O ATOM 40 NE2 GLN A 3 -5.938 0.945 2.133 1.00 0.00 N ATOM 0 H GLN A 3 -4.893 3.579 -0.467 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.514 4.182 2.331 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.966 2.729 0.152 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.210 3.147 1.677 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.041 0.836 1.692 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.840 1.808 2.911 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.679 0.845 3.114 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -6.900 0.776 1.839 1.00 0.00 H new ATOM 49 N LYS A 4 -3.362 6.348 1.997 1.00 0.00 N ATOM 50 CA LYS A 4 -2.598 7.559 1.837 1.00 0.00 C ATOM 51 C LYS A 4 -1.292 7.416 2.563 1.00 0.00 C ATOM 52 O LYS A 4 -1.235 7.482 3.788 1.00 0.00 O ATOM 53 CB LYS A 4 -3.382 8.754 2.335 1.00 0.00 C ATOM 54 CG LYS A 4 -4.642 9.018 1.534 1.00 0.00 C ATOM 55 CD LYS A 4 -5.314 10.290 1.982 1.00 0.00 C ATOM 56 CE LYS A 4 -5.887 10.182 3.389 1.00 0.00 C ATOM 57 NZ LYS A 4 -6.448 11.470 3.849 1.00 0.00 N ATOM 0 H LYS A 4 -3.908 6.287 2.856 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.394 7.726 0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.650 8.595 3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.745 9.638 2.300 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.395 9.087 0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.330 8.180 1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.595 11.109 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.114 10.539 1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.665 9.418 3.408 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.106 9.859 4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.829 11.359 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.700 12.192 3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.210 11.766 3.206 1.00 0.00 H new ATOM 71 N TRP A 5 -0.247 7.341 1.786 1.00 0.00 N ATOM 72 CA TRP A 5 1.082 6.961 2.245 1.00 0.00 C ATOM 73 C TRP A 5 0.965 5.733 3.173 1.00 0.00 C ATOM 74 O TRP A 5 0.256 4.776 2.829 1.00 0.00 O ATOM 75 CB TRP A 5 1.822 8.135 2.893 1.00 0.00 C ATOM 76 CG TRP A 5 3.317 8.089 2.653 1.00 0.00 C ATOM 77 CD1 TRP A 5 4.224 7.176 3.132 1.00 0.00 C ATOM 78 CD2 TRP A 5 4.072 9.012 1.863 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.486 7.491 2.692 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.419 8.610 1.915 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.737 10.141 1.121 1.00 0.00 C ATOM 82 CZ2 TRP A 5 6.426 9.301 1.253 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.735 10.825 0.466 1.00 0.00 C ATOM 84 CH2 TRP A 5 6.064 10.405 0.535 1.00 0.00 C ATOM 0 H TRP A 5 -0.286 7.546 0.788 1.00 0.00 H new ATOM 0 HA TRP A 5 1.693 6.680 1.387 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.424 9.071 2.501 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.630 8.132 3.966 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.980 6.334 3.762 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.336 6.972 2.911 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.711 10.474 1.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.455 8.978 1.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.485 11.703 -0.112 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.823 10.965 0.009 1.00 0.00 H new ATOM 95 N MET A 6 1.616 5.764 4.327 1.00 0.00 N ATOM 96 CA MET A 6 1.595 4.640 5.248 1.00 0.00 C ATOM 97 C MET A 6 0.203 4.342 5.811 1.00 0.00 C ATOM 98 O MET A 6 -0.300 5.028 6.705 1.00 0.00 O ATOM 99 CB MET A 6 2.630 4.792 6.378 1.00 0.00 C ATOM 100 CG MET A 6 2.438 5.998 7.276 1.00 0.00 C ATOM 101 SD MET A 6 3.576 5.995 8.663 1.00 0.00 S ATOM 102 CE MET A 6 3.037 7.468 9.520 1.00 0.00 C ATOM 0 H MET A 6 2.167 6.560 4.648 1.00 0.00 H new ATOM 0 HA MET A 6 1.880 3.774 4.650 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.605 3.893 6.994 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.624 4.846 5.933 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.579 6.909 6.694 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.414 6.013 7.648 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.646 7.613 10.413 1.00 0.00 H new ATOM 0 HE2 MET A 6 3.145 8.331 8.863 1.00 0.00 H new ATOM 0 HE3 MET A 6 1.991 7.359 9.808 1.00 0.00 H new ATOM 112 N TRP A 7 -0.388 3.309 5.288 1.00 0.00 N ATOM 113 CA TRP A 7 -1.690 2.791 5.741 1.00 0.00 C ATOM 114 C TRP A 7 -1.615 1.303 5.736 1.00 0.00 C ATOM 115 O TRP A 7 -0.732 0.751 5.119 1.00 0.00 O ATOM 116 CB TRP A 7 -2.843 3.209 4.819 1.00 0.00 C ATOM 117 CG TRP A 7 -3.481 4.535 5.090 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.874 5.711 5.328 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.883 4.806 5.102 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.798 6.707 5.498 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.040 6.176 5.367 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.018 4.021 4.920 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.280 6.779 5.452 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.253 4.620 5.004 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.375 5.989 5.268 1.00 0.00 C ATOM 0 H TRP A 7 0.012 2.776 4.516 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.889 3.198 6.732 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.473 3.214 3.794 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.616 2.443 4.875 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.804 5.851 5.378 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.588 7.686 5.691 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.931 2.964 4.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.378 7.835 5.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.143 4.024 4.864 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.359 6.429 5.327 1.00 0.00 H new ATOM 136 N THR A 8 -2.514 0.661 6.380 1.00 0.00 N ATOM 137 CA THR A 8 -2.508 -0.759 6.426 1.00 0.00 C ATOM 138 C THR A 8 -3.221 -1.339 5.195 1.00 0.00 C ATOM 139 O THR A 8 -4.210 -0.766 4.709 1.00 0.00 O ATOM 140 CB THR A 8 -3.177 -1.230 7.725 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.467 -0.600 7.859 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.322 -0.870 8.924 1.00 0.00 C ATOM 0 H THR A 8 -3.278 1.101 6.893 1.00 0.00 H new ATOM 0 HA THR A 8 -1.479 -1.118 6.412 1.00 0.00 H new ATOM 0 HB THR A 8 -3.293 -2.313 7.683 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.894 -0.902 8.688 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.812 -1.212 9.836 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.348 -1.350 8.834 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.191 0.211 8.966 1.00 0.00 H new ATOM 150 N CYS A 9 -2.701 -2.409 4.670 1.00 0.00 N ATOM 151 CA CYS A 9 -3.317 -3.088 3.554 1.00 0.00 C ATOM 152 C CYS A 9 -3.747 -4.460 3.997 1.00 0.00 C ATOM 153 O CYS A 9 -3.452 -4.871 5.124 1.00 0.00 O ATOM 154 CB CYS A 9 -2.348 -3.197 2.386 1.00 0.00 C ATOM 155 SG CYS A 9 -0.740 -3.921 2.838 1.00 0.00 S ATOM 0 H CYS A 9 -1.837 -2.841 4.999 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.183 -2.516 3.220 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.803 -3.804 1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.185 -2.204 1.966 1.00 0.00 H new ATOM 160 N ASP A 10 -4.413 -5.170 3.141 1.00 0.00 N ATOM 161 CA ASP A 10 -4.906 -6.491 3.450 1.00 0.00 C ATOM 162 C ASP A 10 -4.563 -7.383 2.295 1.00 0.00 C ATOM 163 O ASP A 10 -3.821 -6.965 1.401 1.00 0.00 O ATOM 164 CB ASP A 10 -6.435 -6.472 3.658 1.00 0.00 C ATOM 165 CG ASP A 10 -6.884 -5.685 4.868 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.987 -4.450 4.803 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.166 -6.296 5.909 1.00 0.00 O ATOM 0 H ASP A 10 -4.636 -4.853 2.197 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.450 -6.852 4.372 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.906 -6.052 2.769 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.791 -7.498 3.753 1.00 0.00 H new ATOM 172 N SER A 11 -5.051 -8.597 2.294 1.00 0.00 N ATOM 173 CA SER A 11 -4.825 -9.468 1.169 1.00 0.00 C ATOM 174 C SER A 11 -5.685 -8.965 0.010 1.00 0.00 C ATOM 175 O SER A 11 -5.230 -8.884 -1.143 1.00 0.00 O ATOM 176 CB SER A 11 -5.167 -10.922 1.528 1.00 0.00 C ATOM 177 OG SER A 11 -4.816 -11.811 0.480 1.00 0.00 O ATOM 0 H SER A 11 -5.602 -9.002 3.051 1.00 0.00 H new ATOM 0 HA SER A 11 -3.773 -9.454 0.883 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.641 -11.206 2.440 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.234 -11.006 1.736 1.00 0.00 H new ATOM 0 HG SER A 11 -5.044 -12.728 0.739 1.00 0.00 H new ATOM 183 N GLU A 12 -6.914 -8.590 0.344 1.00 0.00 N ATOM 184 CA GLU A 12 -7.847 -8.020 -0.600 1.00 0.00 C ATOM 185 C GLU A 12 -7.515 -6.574 -0.867 1.00 0.00 C ATOM 186 O GLU A 12 -7.393 -6.150 -2.016 1.00 0.00 O ATOM 187 CB GLU A 12 -9.258 -8.081 -0.056 1.00 0.00 C ATOM 188 CG GLU A 12 -9.834 -9.461 0.096 1.00 0.00 C ATOM 189 CD GLU A 12 -11.240 -9.394 0.602 1.00 0.00 C ATOM 190 OE1 GLU A 12 -12.162 -9.135 -0.201 1.00 0.00 O ATOM 191 OE2 GLU A 12 -11.460 -9.569 1.821 1.00 0.00 O ATOM 0 H GLU A 12 -7.288 -8.677 1.289 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.774 -8.598 -1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.275 -7.590 0.917 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.908 -7.505 -0.715 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.812 -9.978 -0.864 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.221 -10.042 0.785 1.00 0.00 H new ATOM 198 N ARG A 13 -7.382 -5.820 0.201 1.00 0.00 N ATOM 199 CA ARG A 13 -7.145 -4.406 0.105 1.00 0.00 C ATOM 200 C ARG A 13 -5.730 -4.117 -0.324 1.00 0.00 C ATOM 201 O ARG A 13 -4.773 -4.398 0.405 1.00 0.00 O ATOM 202 CB ARG A 13 -7.468 -3.705 1.423 1.00 0.00 C ATOM 203 CG ARG A 13 -7.276 -2.197 1.395 1.00 0.00 C ATOM 204 CD ARG A 13 -8.120 -1.529 0.317 1.00 0.00 C ATOM 205 NE ARG A 13 -9.549 -1.832 0.405 1.00 0.00 N ATOM 206 CZ ARG A 13 -10.455 -1.478 -0.525 1.00 0.00 C ATOM 207 NH1 ARG A 13 -10.083 -0.780 -1.600 1.00 0.00 N ATOM 208 NH2 ARG A 13 -11.726 -1.819 -0.377 1.00 0.00 N ATOM 0 H ARG A 13 -7.436 -6.173 1.156 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.813 -4.011 -0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.501 -3.923 1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.839 -4.125 2.208 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.537 -1.781 2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.224 -1.970 1.223 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.984 -0.449 0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.753 -1.839 -0.661 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.879 -2.344 1.223 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.106 -0.511 -1.721 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.775 -0.515 -2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.019 -2.351 0.443 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.412 -1.550 -1.083 1.00 0.00 H new ATOM 222 N LYS A 14 -5.613 -3.560 -1.488 1.00 0.00 N ATOM 223 CA LYS A 14 -4.341 -3.197 -2.037 1.00 0.00 C ATOM 224 C LYS A 14 -4.085 -1.730 -1.776 1.00 0.00 C ATOM 225 O LYS A 14 -5.020 -0.973 -1.490 1.00 0.00 O ATOM 226 CB LYS A 14 -4.271 -3.528 -3.528 1.00 0.00 C ATOM 227 CG LYS A 14 -5.344 -2.878 -4.363 1.00 0.00 C ATOM 228 CD LYS A 14 -5.262 -3.347 -5.792 1.00 0.00 C ATOM 229 CE LYS A 14 -6.323 -2.695 -6.639 1.00 0.00 C ATOM 230 NZ LYS A 14 -6.119 -1.235 -6.766 1.00 0.00 N ATOM 0 H LYS A 14 -6.405 -3.341 -2.092 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.559 -3.779 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.297 -3.223 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.337 -4.609 -3.651 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.325 -3.116 -3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.236 -1.794 -4.324 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.277 -3.117 -6.197 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.377 -4.430 -5.830 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.323 -3.148 -7.631 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.303 -2.886 -6.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.716 -0.867 -7.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.377 -0.769 -5.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.120 -1.041 -6.981 1.00 0.00 H new ATOM 244 N CYS A 15 -2.860 -1.330 -1.871 1.00 0.00 N ATOM 245 CA CYS A 15 -2.477 0.018 -1.555 1.00 0.00 C ATOM 246 C CYS A 15 -2.599 0.897 -2.778 1.00 0.00 C ATOM 247 O CYS A 15 -1.954 0.640 -3.806 1.00 0.00 O ATOM 248 CB CYS A 15 -1.042 0.026 -1.073 1.00 0.00 C ATOM 249 SG CYS A 15 -0.677 -1.279 0.141 1.00 0.00 S ATOM 0 H CYS A 15 -2.089 -1.927 -2.171 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.135 0.403 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.379 -0.090 -1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.822 0.997 -0.629 1.00 0.00 H new ATOM 254 N CYS A 16 -3.433 1.911 -2.686 1.00 0.00 N ATOM 255 CA CYS A 16 -3.610 2.875 -3.774 1.00 0.00 C ATOM 256 C CYS A 16 -2.310 3.604 -4.105 1.00 0.00 C ATOM 257 O CYS A 16 -1.371 3.609 -3.295 1.00 0.00 O ATOM 258 CB CYS A 16 -4.728 3.874 -3.461 1.00 0.00 C ATOM 259 SG CYS A 16 -6.410 3.156 -3.504 1.00 0.00 S ATOM 0 H CYS A 16 -4.008 2.098 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.903 2.306 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.553 4.301 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.677 4.695 -4.176 1.00 0.00 H new ATOM 264 N GLU A 17 -2.255 4.157 -5.326 1.00 0.00 N ATOM 265 CA GLU A 17 -1.118 4.895 -5.875 1.00 0.00 C ATOM 266 C GLU A 17 0.000 3.902 -6.271 1.00 0.00 C ATOM 267 O GLU A 17 1.142 4.280 -6.593 1.00 0.00 O ATOM 268 CB GLU A 17 -0.631 5.984 -4.890 1.00 0.00 C ATOM 269 CG GLU A 17 0.291 7.007 -5.500 1.00 0.00 C ATOM 270 CD GLU A 17 -0.375 7.739 -6.631 1.00 0.00 C ATOM 271 OE1 GLU A 17 -1.247 8.588 -6.374 1.00 0.00 O ATOM 272 OE2 GLU A 17 -0.045 7.479 -7.798 1.00 0.00 O ATOM 0 H GLU A 17 -3.035 4.097 -5.981 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.428 5.423 -6.777 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.499 6.496 -4.476 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.119 5.501 -4.058 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.602 7.720 -4.736 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.193 6.515 -5.864 1.00 0.00 H new ATOM 279 N GLY A 18 -0.377 2.633 -6.308 1.00 0.00 N ATOM 280 CA GLY A 18 0.533 1.565 -6.631 1.00 0.00 C ATOM 281 C GLY A 18 1.618 1.446 -5.602 1.00 0.00 C ATOM 282 O GLY A 18 2.810 1.352 -5.937 1.00 0.00 O ATOM 0 H GLY A 18 -1.329 2.322 -6.113 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.014 0.625 -6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.976 1.745 -7.611 1.00 0.00 H new ATOM 286 N MET A 19 1.228 1.461 -4.356 1.00 0.00 N ATOM 287 CA MET A 19 2.184 1.390 -3.280 1.00 0.00 C ATOM 288 C MET A 19 2.345 -0.033 -2.808 1.00 0.00 C ATOM 289 O MET A 19 1.497 -0.885 -3.087 1.00 0.00 O ATOM 290 CB MET A 19 1.824 2.332 -2.130 1.00 0.00 C ATOM 291 CG MET A 19 1.826 3.803 -2.531 1.00 0.00 C ATOM 292 SD MET A 19 1.669 4.931 -1.130 1.00 0.00 S ATOM 293 CE MET A 19 0.128 4.375 -0.423 1.00 0.00 C ATOM 0 H MET A 19 0.254 1.522 -4.059 1.00 0.00 H new ATOM 0 HA MET A 19 3.145 1.728 -3.666 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.838 2.068 -1.749 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.531 2.184 -1.314 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.750 4.025 -3.064 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.006 3.983 -3.226 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.189 5.072 0.353 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.634 4.328 -1.201 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.263 3.385 0.012 1.00 0.00 H new ATOM 303 N VAL A 20 3.422 -0.297 -2.121 1.00 0.00 N ATOM 304 CA VAL A 20 3.740 -1.639 -1.694 1.00 0.00 C ATOM 305 C VAL A 20 3.012 -2.009 -0.401 1.00 0.00 C ATOM 306 O VAL A 20 3.000 -1.244 0.568 1.00 0.00 O ATOM 307 CB VAL A 20 5.286 -1.857 -1.574 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.926 -0.846 -0.641 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.619 -3.277 -1.132 1.00 0.00 C ATOM 0 H VAL A 20 4.105 0.407 -1.840 1.00 0.00 H new ATOM 0 HA VAL A 20 3.380 -2.317 -2.468 1.00 0.00 H new ATOM 0 HB VAL A 20 5.703 -1.705 -2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.999 -1.031 -0.585 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.751 0.161 -1.020 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.489 -0.941 0.353 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.701 -3.391 -1.060 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.168 -3.470 -0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.227 -3.986 -1.861 1.00 0.00 H new ATOM 319 N CYS A 21 2.382 -3.153 -0.425 1.00 0.00 N ATOM 320 CA CYS A 21 1.655 -3.678 0.700 1.00 0.00 C ATOM 321 C CYS A 21 2.636 -4.291 1.696 1.00 0.00 C ATOM 322 O CYS A 21 3.593 -4.963 1.306 1.00 0.00 O ATOM 323 CB CYS A 21 0.624 -4.713 0.214 1.00 0.00 C ATOM 324 SG CYS A 21 -0.453 -5.428 1.510 1.00 0.00 S ATOM 0 H CYS A 21 2.359 -3.759 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 21 1.114 -2.877 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.008 -4.243 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.157 -5.526 -0.279 1.00 0.00 H new ATOM 329 N ARG A 22 2.408 -4.033 2.953 1.00 0.00 N ATOM 330 CA ARG A 22 3.248 -4.467 4.039 1.00 0.00 C ATOM 331 C ARG A 22 2.396 -4.195 5.281 1.00 0.00 C ATOM 332 O ARG A 22 1.170 -4.152 5.157 1.00 0.00 O ATOM 333 CB ARG A 22 4.542 -3.595 4.019 1.00 0.00 C ATOM 334 CG ARG A 22 5.712 -4.095 4.865 1.00 0.00 C ATOM 335 CD ARG A 22 6.196 -5.451 4.410 1.00 0.00 C ATOM 336 NE ARG A 22 7.279 -5.961 5.260 1.00 0.00 N ATOM 337 CZ ARG A 22 7.650 -7.243 5.317 1.00 0.00 C ATOM 338 NH1 ARG A 22 6.955 -8.164 4.659 1.00 0.00 N ATOM 339 NH2 ARG A 22 8.690 -7.607 6.065 1.00 0.00 N ATOM 0 H ARG A 22 1.600 -3.493 3.264 1.00 0.00 H new ATOM 0 HA ARG A 22 3.560 -5.510 3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.880 -3.509 2.986 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.282 -2.591 4.355 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.532 -3.379 4.810 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.407 -4.150 5.910 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.364 -6.155 4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.544 -5.385 3.379 1.00 0.00 H new ATOM 0 HE ARG A 22 7.781 -5.293 5.845 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.139 -7.892 4.111 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.237 -9.143 4.702 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.206 -6.906 6.597 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.970 -8.587 6.106 1.00 0.00 H new ATOM 353 N LEU A 23 2.989 -4.044 6.450 1.00 0.00 N ATOM 354 CA LEU A 23 2.236 -3.602 7.621 1.00 0.00 C ATOM 355 C LEU A 23 1.668 -2.221 7.331 1.00 0.00 C ATOM 356 O LEU A 23 0.553 -1.889 7.723 1.00 0.00 O ATOM 357 CB LEU A 23 3.134 -3.533 8.856 1.00 0.00 C ATOM 358 CG LEU A 23 3.775 -4.836 9.308 1.00 0.00 C ATOM 359 CD1 LEU A 23 4.632 -4.598 10.536 1.00 0.00 C ATOM 360 CD2 LEU A 23 2.712 -5.881 9.595 1.00 0.00 C ATOM 0 H LEU A 23 3.980 -4.217 6.619 1.00 0.00 H new ATOM 0 HA LEU A 23 1.436 -4.315 7.823 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.929 -2.813 8.659 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.545 -3.139 9.684 1.00 0.00 H new ATOM 0 HG LEU A 23 4.412 -5.208 8.505 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.086 -5.538 10.851 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.415 -3.878 10.299 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.012 -4.207 11.342 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.189 -6.807 9.917 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.051 -5.520 10.383 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.132 -6.067 8.691 1.00 0.00 H new ATOM 372 N TRP A 24 2.462 -1.436 6.626 1.00 0.00 N ATOM 373 CA TRP A 24 2.077 -0.136 6.164 1.00 0.00 C ATOM 374 C TRP A 24 2.511 0.041 4.738 1.00 0.00 C ATOM 375 O TRP A 24 3.682 -0.184 4.396 1.00 0.00 O ATOM 376 CB TRP A 24 2.621 1.007 7.048 1.00 0.00 C ATOM 377 CG TRP A 24 1.869 1.172 8.332 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.739 1.907 8.528 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.188 0.590 9.589 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.333 1.807 9.835 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.205 0.996 10.507 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.206 -0.239 10.015 1.00 0.00 C ATOM 383 CZ2 TRP A 24 1.218 0.592 11.837 1.00 0.00 C ATOM 384 CZ3 TRP A 24 3.228 -0.647 11.335 1.00 0.00 C ATOM 385 CH2 TRP A 24 2.237 -0.232 12.234 1.00 0.00 C ATOM 0 H TRP A 24 3.410 -1.700 6.359 1.00 0.00 H new ATOM 0 HA TRP A 24 0.991 -0.077 6.230 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.671 0.816 7.272 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.579 1.941 6.488 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.236 2.484 7.766 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.485 2.263 10.239 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.973 -0.564 9.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 0.455 0.915 12.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.021 -1.295 11.679 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.277 -0.568 13.260 1.00 0.00 H new ATOM 396 N CYS A 25 1.563 0.376 3.912 1.00 0.00 N ATOM 397 CA CYS A 25 1.790 0.669 2.530 1.00 0.00 C ATOM 398 C CYS A 25 2.580 1.916 2.453 1.00 0.00 C ATOM 399 O CYS A 25 2.261 2.870 3.138 1.00 0.00 O ATOM 400 CB CYS A 25 0.476 0.943 1.819 1.00 0.00 C ATOM 401 SG CYS A 25 -0.758 -0.365 1.946 1.00 0.00 S ATOM 0 H CYS A 25 0.585 0.455 4.190 1.00 0.00 H new ATOM 0 HA CYS A 25 2.296 -0.179 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.050 1.862 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.684 1.123 0.764 1.00 0.00 H new ATOM 406 N LYS A 26 3.615 1.901 1.684 1.00 0.00 N ATOM 407 CA LYS A 26 4.409 3.067 1.448 1.00 0.00 C ATOM 408 C LYS A 26 4.754 3.075 -0.007 1.00 0.00 C ATOM 409 O LYS A 26 4.678 2.028 -0.668 1.00 0.00 O ATOM 410 CB LYS A 26 5.695 3.088 2.308 1.00 0.00 C ATOM 411 CG LYS A 26 5.445 3.069 3.812 1.00 0.00 C ATOM 412 CD LYS A 26 6.716 3.295 4.606 1.00 0.00 C ATOM 413 CE LYS A 26 6.443 3.214 6.100 1.00 0.00 C ATOM 414 NZ LYS A 26 7.611 3.625 6.901 1.00 0.00 N ATOM 0 H LYS A 26 3.941 1.069 1.193 1.00 0.00 H new ATOM 0 HA LYS A 26 3.844 3.955 1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.309 2.228 2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.270 3.980 2.058 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.717 3.839 4.067 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.008 2.111 4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.461 2.550 4.327 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.134 4.271 4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.593 3.849 6.348 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.165 2.193 6.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.380 3.554 7.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.416 3.003 6.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.861 4.608 6.671 1.00 0.00 H new