USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 299 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 1 ALA N :NH3+ 131:sc= 0.028 (180deg=0) USER MOD Single : A 2 MET CE :methyl -155:sc= -0.3 (180deg=-1.26) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0385 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.39 K(o=-2.4,f=-4!) USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= -0.51 (180deg=-0.598) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 97:sc= -0.379 USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.813 USER MOD Single : A 24 LYS NZ :NH3+ -148:sc= -0.0457 (180deg=-1.06) USER MOD Single : A 25 THR OG1 : rot -144:sc= 0.728 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -0.146 K(o=-0.15,f=-4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 33:sc= 0.172 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.803 10.394 4.865 1.00 0.00 N ATOM 2 CA ALA A 1 16.949 11.520 3.906 1.00 0.00 C ATOM 3 C ALA A 1 17.399 11.018 2.538 1.00 0.00 C ATOM 4 O ALA A 1 18.121 10.026 2.437 1.00 0.00 O ATOM 5 CB ALA A 1 17.936 12.545 4.443 1.00 0.00 C ATOM 0 H1 ALA A 1 17.297 10.626 5.750 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.794 10.235 5.062 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.216 9.532 4.454 1.00 0.00 H new ATOM 0 HA ALA A 1 15.975 11.995 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 1 18.033 13.364 3.731 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.575 12.933 5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 1 18.908 12.073 4.588 1.00 0.00 H new ATOM 13 N MET A 2 16.969 11.710 1.489 1.00 0.00 N ATOM 14 CA MET A 2 17.329 11.335 0.126 1.00 0.00 C ATOM 15 C MET A 2 16.828 9.932 -0.202 1.00 0.00 C ATOM 16 O MET A 2 17.483 9.182 -0.925 1.00 0.00 O ATOM 17 CB MET A 2 18.846 11.404 -0.061 1.00 0.00 C ATOM 18 CG MET A 2 19.268 11.886 -1.439 1.00 0.00 C ATOM 19 SD MET A 2 21.047 12.145 -1.570 1.00 0.00 S ATOM 20 CE MET A 2 21.310 13.349 -0.270 1.00 0.00 C ATOM 0 H MET A 2 16.371 12.533 1.556 1.00 0.00 H new ATOM 0 HA MET A 2 16.854 12.040 -0.556 1.00 0.00 H new ATOM 0 HB2 MET A 2 19.267 12.070 0.692 1.00 0.00 H new ATOM 0 HB3 MET A 2 19.271 10.416 0.115 1.00 0.00 H new ATOM 0 HG2 MET A 2 18.955 11.157 -2.186 1.00 0.00 H new ATOM 0 HG3 MET A 2 18.751 12.818 -1.667 1.00 0.00 H new ATOM 0 HE1 MET A 2 22.205 13.931 -0.489 1.00 0.00 H new ATOM 0 HE2 MET A 2 20.449 14.015 -0.212 1.00 0.00 H new ATOM 0 HE3 MET A 2 21.436 12.834 0.683 1.00 0.00 H new ATOM 30 N ASP A 3 15.663 9.585 0.335 1.00 0.00 N ATOM 31 CA ASP A 3 15.074 8.272 0.099 1.00 0.00 C ATOM 32 C ASP A 3 13.604 8.397 -0.289 1.00 0.00 C ATOM 33 O ASP A 3 12.841 9.118 0.355 1.00 0.00 O ATOM 34 CB ASP A 3 15.212 7.396 1.345 1.00 0.00 C ATOM 35 CG ASP A 3 16.549 6.684 1.406 1.00 0.00 C ATOM 36 OD1 ASP A 3 17.412 7.109 2.202 1.00 0.00 O ATOM 37 OD2 ASP A 3 16.732 5.701 0.658 1.00 0.00 O ATOM 0 H ASP A 3 15.108 10.194 0.936 1.00 0.00 H new ATOM 0 HA ASP A 3 15.611 7.804 -0.726 1.00 0.00 H new ATOM 0 HB2 ASP A 3 15.091 8.014 2.235 1.00 0.00 H new ATOM 0 HB3 ASP A 3 14.410 6.658 1.358 1.00 0.00 H new ATOM 42 N CYS A 4 13.213 7.691 -1.345 1.00 0.00 N ATOM 43 CA CYS A 4 11.834 7.724 -1.818 1.00 0.00 C ATOM 44 C CYS A 4 11.107 6.429 -1.467 1.00 0.00 C ATOM 45 O CYS A 4 11.721 5.366 -1.374 1.00 0.00 O ATOM 46 CB CYS A 4 11.797 7.949 -3.330 1.00 0.00 C ATOM 47 SG CYS A 4 11.850 9.703 -3.823 1.00 0.00 S ATOM 0 H CYS A 4 13.831 7.089 -1.889 1.00 0.00 H new ATOM 0 HA CYS A 4 11.326 8.551 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.640 7.429 -3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.890 7.497 -3.732 1.00 0.00 H new ATOM 52 N THR A 5 9.796 6.527 -1.273 1.00 0.00 N ATOM 53 CA THR A 5 8.985 5.364 -0.933 1.00 0.00 C ATOM 54 C THR A 5 8.375 4.741 -2.184 1.00 0.00 C ATOM 55 O THR A 5 7.465 5.306 -2.791 1.00 0.00 O ATOM 56 CB THR A 5 7.878 5.758 0.046 1.00 0.00 C ATOM 57 OG1 THR A 5 7.491 7.107 -0.151 1.00 0.00 O ATOM 58 CG2 THR A 5 8.279 5.604 1.497 1.00 0.00 C ATOM 0 H THR A 5 9.273 7.400 -1.345 1.00 0.00 H new ATOM 0 HA THR A 5 9.633 4.626 -0.461 1.00 0.00 H new ATOM 0 HB THR A 5 7.054 5.076 -0.161 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.781 7.340 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.448 5.900 2.137 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.537 4.564 1.695 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.141 6.237 1.705 1.00 0.00 H new ATOM 66 N THR A 6 8.883 3.573 -2.565 1.00 0.00 N ATOM 67 CA THR A 6 8.388 2.873 -3.745 1.00 0.00 C ATOM 68 C THR A 6 7.610 1.622 -3.350 1.00 0.00 C ATOM 69 O THR A 6 7.778 1.096 -2.250 1.00 0.00 O ATOM 70 CB THR A 6 9.551 2.494 -4.664 1.00 0.00 C ATOM 71 OG1 THR A 6 10.516 1.730 -3.963 1.00 0.00 O ATOM 72 CG2 THR A 6 10.258 3.693 -5.258 1.00 0.00 C ATOM 0 H THR A 6 9.637 3.092 -2.074 1.00 0.00 H new ATOM 0 HA THR A 6 7.715 3.544 -4.279 1.00 0.00 H new ATOM 0 HB THR A 6 9.104 1.917 -5.474 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.251 1.496 -4.568 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.072 3.355 -5.899 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.551 4.277 -5.847 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.661 4.312 -4.456 1.00 0.00 H new ATOM 80 N GLY A 7 6.757 1.152 -4.254 1.00 0.00 N ATOM 81 CA GLY A 7 5.965 -0.033 -3.981 1.00 0.00 C ATOM 82 C GLY A 7 4.522 0.118 -4.425 1.00 0.00 C ATOM 83 O GLY A 7 4.147 1.150 -4.981 1.00 0.00 O ATOM 0 H GLY A 7 6.600 1.571 -5.171 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.410 -0.889 -4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.993 -0.246 -2.912 1.00 0.00 H new ATOM 87 N PRO A 8 3.680 -0.904 -4.191 1.00 0.00 N ATOM 88 CA PRO A 8 2.266 -0.865 -4.576 1.00 0.00 C ATOM 89 C PRO A 8 1.465 0.125 -3.738 1.00 0.00 C ATOM 90 O PRO A 8 0.509 0.732 -4.222 1.00 0.00 O ATOM 91 CB PRO A 8 1.786 -2.295 -4.317 1.00 0.00 C ATOM 92 CG PRO A 8 2.709 -2.821 -3.273 1.00 0.00 C ATOM 93 CD PRO A 8 4.041 -2.173 -3.533 1.00 0.00 C ATOM 0 HA PRO A 8 2.134 -0.538 -5.607 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.751 -2.309 -3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.830 -2.898 -5.224 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.346 -2.580 -2.274 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.785 -3.907 -3.331 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.593 -2.004 -2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.671 -2.792 -4.172 1.00 0.00 H new ATOM 101 N CYS A 9 1.861 0.284 -2.480 1.00 0.00 N ATOM 102 CA CYS A 9 1.180 1.202 -1.574 1.00 0.00 C ATOM 103 C CYS A 9 1.929 2.528 -1.480 1.00 0.00 C ATOM 104 O CYS A 9 1.915 3.188 -0.441 1.00 0.00 O ATOM 105 CB CYS A 9 1.049 0.577 -0.184 1.00 0.00 C ATOM 106 SG CYS A 9 -0.028 1.509 0.952 1.00 0.00 S ATOM 0 H CYS A 9 2.650 -0.211 -2.064 1.00 0.00 H new ATOM 0 HA CYS A 9 0.184 1.395 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.659 -0.436 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.041 0.493 0.260 1.00 0.00 H new ATOM 111 N CYS A 10 2.582 2.912 -2.572 1.00 0.00 N ATOM 112 CA CYS A 10 3.336 4.159 -2.613 1.00 0.00 C ATOM 113 C CYS A 10 3.410 4.704 -4.035 1.00 0.00 C ATOM 114 O CYS A 10 3.468 3.942 -5.000 1.00 0.00 O ATOM 115 CB CYS A 10 4.747 3.944 -2.062 1.00 0.00 C ATOM 116 SG CYS A 10 4.805 3.619 -0.271 1.00 0.00 S ATOM 0 H CYS A 10 2.604 2.377 -3.440 1.00 0.00 H new ATOM 0 HA CYS A 10 2.818 4.889 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.207 3.107 -2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.349 4.826 -2.280 1.00 0.00 H new ATOM 121 N ARG A 11 3.406 6.028 -4.158 1.00 0.00 N ATOM 122 CA ARG A 11 3.472 6.675 -5.463 1.00 0.00 C ATOM 123 C ARG A 11 4.875 7.208 -5.736 1.00 0.00 C ATOM 124 O ARG A 11 5.104 8.418 -5.723 1.00 0.00 O ATOM 125 CB ARG A 11 2.454 7.814 -5.543 1.00 0.00 C ATOM 126 CG ARG A 11 1.093 7.379 -6.059 1.00 0.00 C ATOM 127 CD ARG A 11 0.198 8.573 -6.346 1.00 0.00 C ATOM 128 NE ARG A 11 -0.695 8.330 -7.477 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.313 8.393 -8.750 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.943 8.691 -9.060 1.00 0.00 N ATOM 131 NH2 ARG A 11 -1.188 8.157 -9.718 1.00 0.00 N ATOM 0 H ARG A 11 3.358 6.673 -3.369 1.00 0.00 H new ATOM 0 HA ARG A 11 3.233 5.931 -6.223 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.334 8.253 -4.553 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.847 8.596 -6.193 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.219 6.790 -6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.614 6.732 -5.324 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.394 8.803 -5.460 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.815 9.447 -6.553 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.668 8.098 -7.279 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.621 8.873 -8.320 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.230 8.738 -10.038 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.154 7.927 -9.487 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.895 8.205 -10.694 1.00 0.00 H new ATOM 145 N GLN A 12 5.811 6.296 -5.985 1.00 0.00 N ATOM 146 CA GLN A 12 7.196 6.667 -6.264 1.00 0.00 C ATOM 147 C GLN A 12 7.866 7.249 -5.025 1.00 0.00 C ATOM 148 O GLN A 12 8.765 6.637 -4.447 1.00 0.00 O ATOM 149 CB GLN A 12 7.260 7.674 -7.416 1.00 0.00 C ATOM 150 CG GLN A 12 6.467 7.247 -8.641 1.00 0.00 C ATOM 151 CD GLN A 12 5.073 7.841 -8.668 1.00 0.00 C ATOM 152 OE1 GLN A 12 4.867 8.989 -8.273 1.00 0.00 O ATOM 153 NE2 GLN A 12 4.106 7.060 -9.134 1.00 0.00 N ATOM 0 H GLN A 12 5.635 5.291 -5.999 1.00 0.00 H new ATOM 0 HA GLN A 12 7.733 5.764 -6.554 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.885 8.636 -7.068 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.302 7.822 -7.701 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.004 7.549 -9.540 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.395 6.160 -8.662 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.322 6.115 -9.451 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.147 7.405 -9.175 1.00 0.00 H new ATOM 162 N CYS A 13 7.423 8.431 -4.624 1.00 0.00 N ATOM 163 CA CYS A 13 7.977 9.102 -3.453 1.00 0.00 C ATOM 164 C CYS A 13 6.865 9.607 -2.538 1.00 0.00 C ATOM 165 O CYS A 13 6.959 10.696 -1.973 1.00 0.00 O ATOM 166 CB CYS A 13 8.870 10.267 -3.883 1.00 0.00 C ATOM 167 SG CYS A 13 10.309 10.540 -2.800 1.00 0.00 S ATOM 0 H CYS A 13 6.679 8.948 -5.093 1.00 0.00 H new ATOM 0 HA CYS A 13 8.576 8.379 -2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.222 10.085 -4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.272 11.178 -3.911 1.00 0.00 H new ATOM 172 N LYS A 14 5.813 8.807 -2.398 1.00 0.00 N ATOM 173 CA LYS A 14 4.684 9.173 -1.551 1.00 0.00 C ATOM 174 C LYS A 14 3.957 7.931 -1.046 1.00 0.00 C ATOM 175 O LYS A 14 3.837 6.936 -1.760 1.00 0.00 O ATOM 176 CB LYS A 14 3.711 10.068 -2.321 1.00 0.00 C ATOM 177 CG LYS A 14 4.343 11.351 -2.837 1.00 0.00 C ATOM 178 CD LYS A 14 3.292 12.327 -3.338 1.00 0.00 C ATOM 179 CE LYS A 14 2.939 13.358 -2.279 1.00 0.00 C ATOM 180 NZ LYS A 14 2.622 12.723 -0.969 1.00 0.00 N ATOM 0 H LYS A 14 5.719 7.902 -2.860 1.00 0.00 H new ATOM 0 HA LYS A 14 5.070 9.721 -0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.305 9.508 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.872 10.321 -1.672 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.924 11.817 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.038 11.117 -3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.660 12.832 -4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.395 11.780 -3.628 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.772 14.050 -2.155 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.084 13.945 -2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.337 13.456 -0.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.844 12.043 -1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.463 12.226 -0.612 1.00 0.00 H new ATOM 194 N LEU A 15 3.474 7.996 0.191 1.00 0.00 N ATOM 195 CA LEU A 15 2.759 6.877 0.792 1.00 0.00 C ATOM 196 C LEU A 15 1.250 7.074 0.683 1.00 0.00 C ATOM 197 O LEU A 15 0.752 8.195 0.782 1.00 0.00 O ATOM 198 CB LEU A 15 3.162 6.716 2.261 1.00 0.00 C ATOM 199 CG LEU A 15 4.173 5.602 2.536 1.00 0.00 C ATOM 200 CD1 LEU A 15 5.067 5.970 3.710 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.455 4.288 2.802 1.00 0.00 C ATOM 0 H LEU A 15 3.565 8.812 0.796 1.00 0.00 H new ATOM 0 HA LEU A 15 3.028 5.971 0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.579 7.659 2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.265 6.525 2.849 1.00 0.00 H new ATOM 0 HG LEU A 15 4.801 5.480 1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.780 5.165 3.891 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.607 6.889 3.482 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.456 6.120 4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.188 3.505 2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.804 4.398 3.669 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.857 4.017 1.932 1.00 0.00 H new ATOM 213 N LYS A 16 0.528 5.977 0.478 1.00 0.00 N ATOM 214 CA LYS A 16 -0.924 6.030 0.356 1.00 0.00 C ATOM 215 C LYS A 16 -1.578 6.241 1.720 1.00 0.00 C ATOM 216 O LYS A 16 -0.982 5.944 2.755 1.00 0.00 O ATOM 217 CB LYS A 16 -1.450 4.742 -0.281 1.00 0.00 C ATOM 218 CG LYS A 16 -1.205 4.660 -1.779 1.00 0.00 C ATOM 219 CD LYS A 16 -2.042 3.566 -2.421 1.00 0.00 C ATOM 220 CE LYS A 16 -1.982 3.637 -3.938 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.926 4.650 -4.485 1.00 0.00 N ATOM 0 H LYS A 16 0.925 5.041 0.393 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.180 6.875 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.977 3.888 0.203 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.521 4.664 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.442 5.619 -2.240 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.148 4.468 -1.966 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.687 2.591 -2.087 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.077 3.658 -2.092 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.967 3.882 -4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.217 2.658 -4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.854 4.667 -5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.898 4.403 -4.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.686 5.588 -4.106 1.00 0.00 H new ATOM 235 N PRO A 17 -2.818 6.759 1.737 1.00 0.00 N ATOM 236 CA PRO A 17 -3.551 7.009 2.983 1.00 0.00 C ATOM 237 C PRO A 17 -3.950 5.718 3.689 1.00 0.00 C ATOM 238 O PRO A 17 -4.282 4.723 3.045 1.00 0.00 O ATOM 239 CB PRO A 17 -4.796 7.770 2.519 1.00 0.00 C ATOM 240 CG PRO A 17 -4.982 7.365 1.098 1.00 0.00 C ATOM 241 CD PRO A 17 -3.601 7.142 0.548 1.00 0.00 C ATOM 0 HA PRO A 17 -2.947 7.555 3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.666 7.510 3.122 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.657 8.847 2.608 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.582 6.458 1.026 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.506 8.139 0.537 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.592 6.358 -0.209 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.205 8.043 0.079 1.00 0.00 H new ATOM 249 N ALA A 18 -3.915 5.742 5.017 1.00 0.00 N ATOM 250 CA ALA A 18 -4.273 4.573 5.813 1.00 0.00 C ATOM 251 C ALA A 18 -5.698 4.120 5.511 1.00 0.00 C ATOM 252 O ALA A 18 -6.495 4.875 4.954 1.00 0.00 O ATOM 253 CB ALA A 18 -4.117 4.877 7.295 1.00 0.00 C ATOM 0 H ALA A 18 -3.642 6.558 5.565 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.597 3.761 5.547 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.387 3.996 7.878 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.082 5.147 7.504 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.770 5.706 7.567 1.00 0.00 H new ATOM 259 N GLY A 19 -6.011 2.883 5.881 1.00 0.00 N ATOM 260 CA GLY A 19 -7.339 2.350 5.640 1.00 0.00 C ATOM 261 C GLY A 19 -7.704 2.343 4.168 1.00 0.00 C ATOM 262 O GLY A 19 -8.884 2.340 3.815 1.00 0.00 O ATOM 0 H GLY A 19 -5.369 2.240 6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.395 1.334 6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.070 2.943 6.189 1.00 0.00 H new ATOM 266 N THR A 20 -6.691 2.341 3.307 1.00 0.00 N ATOM 267 CA THR A 20 -6.913 2.334 1.865 1.00 0.00 C ATOM 268 C THR A 20 -6.319 1.081 1.231 1.00 0.00 C ATOM 269 O THR A 20 -5.146 0.767 1.433 1.00 0.00 O ATOM 270 CB THR A 20 -6.300 3.582 1.228 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.808 4.756 1.835 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.561 3.684 -0.259 1.00 0.00 C ATOM 0 H THR A 20 -5.709 2.344 3.583 1.00 0.00 H new ATOM 0 HA THR A 20 -7.988 2.335 1.687 1.00 0.00 H new ATOM 0 HB THR A 20 -5.226 3.489 1.386 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.181 5.068 2.521 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.099 4.591 -0.648 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.137 2.816 -0.763 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.636 3.718 -0.438 1.00 0.00 H new ATOM 280 N THR A 21 -7.137 0.368 0.463 1.00 0.00 N ATOM 281 CA THR A 21 -6.692 -0.852 -0.201 1.00 0.00 C ATOM 282 C THR A 21 -5.521 -0.568 -1.136 1.00 0.00 C ATOM 283 O THR A 21 -5.200 0.587 -1.413 1.00 0.00 O ATOM 284 CB THR A 21 -7.845 -1.479 -0.986 1.00 0.00 C ATOM 285 OG1 THR A 21 -7.368 -2.490 -1.856 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.614 -0.479 -1.821 1.00 0.00 C ATOM 0 H THR A 21 -8.111 0.614 0.285 1.00 0.00 H new ATOM 0 HA THR A 21 -6.359 -1.552 0.566 1.00 0.00 H new ATOM 0 HB THR A 21 -8.517 -1.891 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.088 -2.769 -2.460 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.417 -0.990 -2.352 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.038 0.287 -1.172 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.942 -0.013 -2.542 1.00 0.00 H new ATOM 294 N CYS A 22 -4.886 -1.631 -1.619 1.00 0.00 N ATOM 295 CA CYS A 22 -3.750 -1.497 -2.524 1.00 0.00 C ATOM 296 C CYS A 22 -3.731 -2.630 -3.546 1.00 0.00 C ATOM 297 O CYS A 22 -3.555 -2.397 -4.742 1.00 0.00 O ATOM 298 CB CYS A 22 -2.440 -1.486 -1.734 1.00 0.00 C ATOM 299 SG CYS A 22 -2.339 -2.765 -0.440 1.00 0.00 S ATOM 0 H CYS A 22 -5.139 -2.594 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.853 -0.552 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.609 -1.620 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.315 -0.507 -1.272 1.00 0.00 H new ATOM 304 N TRP A 23 -3.915 -3.856 -3.067 1.00 0.00 N ATOM 305 CA TRP A 23 -3.920 -5.024 -3.939 1.00 0.00 C ATOM 306 C TRP A 23 -5.321 -5.296 -4.477 1.00 0.00 C ATOM 307 O TRP A 23 -6.316 -4.890 -3.878 1.00 0.00 O ATOM 308 CB TRP A 23 -3.403 -6.251 -3.186 1.00 0.00 C ATOM 309 CG TRP A 23 -2.642 -7.205 -4.055 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.874 -6.892 -5.139 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.577 -8.629 -3.914 1.00 0.00 C ATOM 312 NE1 TRP A 23 -1.335 -8.034 -5.681 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.751 -9.113 -4.946 1.00 0.00 C ATOM 314 CE3 TRP A 23 -3.135 -9.542 -3.014 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -1.471 -10.468 -5.103 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.857 -10.887 -3.171 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.031 -11.339 -4.208 1.00 0.00 C ATOM 0 H TRP A 23 -4.063 -4.066 -2.080 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.260 -4.819 -4.782 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.760 -5.923 -2.369 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.247 -6.774 -2.736 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.713 -5.893 -5.516 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.725 -8.072 -6.497 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.772 -9.202 -2.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.835 -10.819 -5.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.284 -11.601 -2.483 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.832 -12.396 -4.303 1.00 0.00 H new ATOM 328 N LYS A 24 -5.390 -5.985 -5.611 1.00 0.00 N ATOM 329 CA LYS A 24 -6.670 -6.312 -6.230 1.00 0.00 C ATOM 330 C LYS A 24 -6.573 -7.607 -7.029 1.00 0.00 C ATOM 331 O LYS A 24 -6.432 -7.585 -8.251 1.00 0.00 O ATOM 332 CB LYS A 24 -7.126 -5.169 -7.139 1.00 0.00 C ATOM 333 CG LYS A 24 -8.630 -4.952 -7.135 1.00 0.00 C ATOM 334 CD LYS A 24 -9.375 -6.208 -7.558 1.00 0.00 C ATOM 335 CE LYS A 24 -10.881 -6.007 -7.505 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.448 -6.401 -6.186 1.00 0.00 N ATOM 0 H LYS A 24 -4.575 -6.328 -6.120 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.405 -6.451 -5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.634 -4.248 -6.826 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.800 -5.374 -8.159 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.953 -4.655 -6.137 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.882 -4.133 -7.809 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.079 -6.484 -8.570 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.094 -7.036 -6.907 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.115 -4.961 -7.703 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.353 -6.594 -8.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.411 -6.770 -6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.851 -7.137 -5.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.478 -5.572 -5.559 1.00 0.00 H new ATOM 350 N THR A 25 -6.649 -8.735 -6.329 1.00 0.00 N ATOM 351 CA THR A 25 -6.570 -10.040 -6.974 1.00 0.00 C ATOM 352 C THR A 25 -7.942 -10.487 -7.469 1.00 0.00 C ATOM 353 O THR A 25 -8.490 -11.485 -6.999 1.00 0.00 O ATOM 354 CB THR A 25 -5.999 -11.076 -6.003 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.204 -10.450 -5.012 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.144 -12.125 -6.682 1.00 0.00 C ATOM 0 H THR A 25 -6.765 -8.771 -5.316 1.00 0.00 H new ATOM 0 HA THR A 25 -5.906 -9.954 -7.834 1.00 0.00 H new ATOM 0 HB THR A 25 -6.866 -11.567 -5.562 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.447 -11.029 -4.786 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.771 -12.828 -5.937 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.742 -12.661 -7.419 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.303 -11.642 -7.179 1.00 0.00 H new ATOM 364 N SER A 26 -8.494 -9.737 -8.422 1.00 0.00 N ATOM 365 CA SER A 26 -9.806 -10.042 -8.992 1.00 0.00 C ATOM 366 C SER A 26 -10.925 -9.602 -8.056 1.00 0.00 C ATOM 367 O SER A 26 -11.799 -8.824 -8.437 1.00 0.00 O ATOM 368 CB SER A 26 -9.934 -11.538 -9.295 1.00 0.00 C ATOM 369 OG SER A 26 -10.752 -11.761 -10.431 1.00 0.00 O ATOM 0 H SER A 26 -8.050 -8.909 -8.818 1.00 0.00 H new ATOM 0 HA SER A 26 -9.898 -9.487 -9.926 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.945 -11.963 -9.466 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.357 -12.052 -8.432 1.00 0.00 H new ATOM 0 HG SER A 26 -10.816 -12.723 -10.604 1.00 0.00 H new ATOM 375 N VAL A 27 -10.890 -10.107 -6.832 1.00 0.00 N ATOM 376 CA VAL A 27 -11.899 -9.771 -5.834 1.00 0.00 C ATOM 377 C VAL A 27 -11.256 -9.414 -4.500 1.00 0.00 C ATOM 378 O VAL A 27 -11.635 -8.435 -3.857 1.00 0.00 O ATOM 379 CB VAL A 27 -12.888 -10.931 -5.621 1.00 0.00 C ATOM 380 CG1 VAL A 27 -14.044 -10.493 -4.734 1.00 0.00 C ATOM 381 CG2 VAL A 27 -13.399 -11.450 -6.957 1.00 0.00 C ATOM 0 H VAL A 27 -10.172 -10.753 -6.504 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.443 -8.906 -6.214 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.363 -11.743 -5.118 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -14.732 -11.327 -4.595 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.659 -10.175 -3.765 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.570 -9.663 -5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.097 -12.270 -6.786 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -13.907 -10.646 -7.489 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -12.560 -11.807 -7.554 1.00 0.00 H new ATOM 391 N SER A 28 -10.282 -10.216 -4.090 1.00 0.00 N ATOM 392 CA SER A 28 -9.582 -9.989 -2.831 1.00 0.00 C ATOM 393 C SER A 28 -8.618 -8.814 -2.948 1.00 0.00 C ATOM 394 O SER A 28 -8.113 -8.518 -4.031 1.00 0.00 O ATOM 395 CB SER A 28 -8.821 -11.249 -2.412 1.00 0.00 C ATOM 396 OG SER A 28 -8.743 -11.353 -1.001 1.00 0.00 O ATOM 0 H SER A 28 -9.958 -11.031 -4.611 1.00 0.00 H new ATOM 0 HA SER A 28 -10.325 -9.751 -2.069 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.319 -12.130 -2.818 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.816 -11.228 -2.834 1.00 0.00 H new ATOM 0 HG SER A 28 -8.254 -12.167 -0.760 1.00 0.00 H new ATOM 402 N SER A 29 -8.365 -8.147 -1.826 1.00 0.00 N ATOM 403 CA SER A 29 -7.460 -7.004 -1.804 1.00 0.00 C ATOM 404 C SER A 29 -6.746 -6.901 -0.460 1.00 0.00 C ATOM 405 O SER A 29 -6.980 -7.706 0.442 1.00 0.00 O ATOM 406 CB SER A 29 -8.230 -5.712 -2.085 1.00 0.00 C ATOM 407 OG SER A 29 -9.498 -5.726 -1.453 1.00 0.00 O ATOM 0 H SER A 29 -8.774 -8.379 -0.921 1.00 0.00 H new ATOM 0 HA SER A 29 -6.711 -7.150 -2.583 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.653 -4.857 -1.731 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.358 -5.588 -3.160 1.00 0.00 H new ATOM 0 HG SER A 29 -9.969 -4.889 -1.647 1.00 0.00 H new ATOM 413 N HIS A 30 -5.874 -5.906 -0.334 1.00 0.00 N ATOM 414 CA HIS A 30 -5.125 -5.697 0.900 1.00 0.00 C ATOM 415 C HIS A 30 -5.288 -4.265 1.399 1.00 0.00 C ATOM 416 O HIS A 30 -4.987 -3.310 0.682 1.00 0.00 O ATOM 417 CB HIS A 30 -3.644 -6.009 0.681 1.00 0.00 C ATOM 418 CG HIS A 30 -3.324 -7.470 0.744 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.247 -7.976 1.442 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.947 -8.538 0.192 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.221 -9.291 1.316 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.241 -9.657 0.563 1.00 0.00 N ATOM 0 H HIS A 30 -5.669 -5.232 -1.071 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.523 -6.373 1.657 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.339 -5.620 -0.291 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.055 -5.484 1.433 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -1.575 -7.421 1.973 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.833 -8.515 -0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.490 -9.954 1.755 1.00 0.00 H new ATOM 431 N TYR A 31 -5.765 -4.123 2.631 1.00 0.00 N ATOM 432 CA TYR A 31 -5.968 -2.807 3.225 1.00 0.00 C ATOM 433 C TYR A 31 -4.655 -2.241 3.757 1.00 0.00 C ATOM 434 O TYR A 31 -4.036 -2.818 4.651 1.00 0.00 O ATOM 435 CB TYR A 31 -6.999 -2.886 4.353 1.00 0.00 C ATOM 436 CG TYR A 31 -8.401 -2.526 3.917 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.931 -3.024 2.733 1.00 0.00 C ATOM 438 CD2 TYR A 31 -9.195 -1.686 4.689 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.212 -2.696 2.331 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.477 -1.354 4.294 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.980 -1.862 3.115 1.00 0.00 C ATOM 442 OH TYR A 31 -12.256 -1.533 2.718 1.00 0.00 O ATOM 0 H TYR A 31 -6.018 -4.903 3.237 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.341 -2.139 2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.002 -3.897 4.761 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.695 -2.218 5.159 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.332 -3.678 2.117 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.804 -1.286 5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.609 -3.091 1.408 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.081 -0.700 4.905 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.662 -0.938 3.382 1.00 0.00 H new ATOM 452 N CYS A 32 -4.237 -1.108 3.201 1.00 0.00 N ATOM 453 CA CYS A 32 -2.998 -0.463 3.620 1.00 0.00 C ATOM 454 C CYS A 32 -3.251 0.498 4.778 1.00 0.00 C ATOM 455 O CYS A 32 -4.275 1.179 4.820 1.00 0.00 O ATOM 456 CB CYS A 32 -2.369 0.288 2.445 1.00 0.00 C ATOM 457 SG CYS A 32 -0.555 0.139 2.354 1.00 0.00 S ATOM 0 H CYS A 32 -4.738 -0.618 2.460 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.309 -1.237 3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.801 -0.085 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.633 1.343 2.518 1.00 0.00 H new ATOM 462 N THR A 33 -2.311 0.546 5.716 1.00 0.00 N ATOM 463 CA THR A 33 -2.433 1.425 6.875 1.00 0.00 C ATOM 464 C THR A 33 -1.632 2.711 6.681 1.00 0.00 C ATOM 465 O THR A 33 -1.342 3.420 7.644 1.00 0.00 O ATOM 466 CB THR A 33 -1.961 0.703 8.138 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.548 0.616 8.167 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.510 -0.701 8.267 1.00 0.00 C ATOM 0 H THR A 33 -1.457 -0.012 5.697 1.00 0.00 H new ATOM 0 HA THR A 33 -3.484 1.691 6.984 1.00 0.00 H new ATOM 0 HB THR A 33 -2.338 1.300 8.969 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.265 0.153 8.983 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.136 -1.155 9.184 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.599 -0.664 8.298 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.192 -1.296 7.411 1.00 0.00 H new ATOM 476 N GLY A 34 -1.278 3.008 5.432 1.00 0.00 N ATOM 477 CA GLY A 34 -0.515 4.210 5.142 1.00 0.00 C ATOM 478 C GLY A 34 0.726 4.341 6.004 1.00 0.00 C ATOM 479 O GLY A 34 1.195 5.449 6.265 1.00 0.00 O ATOM 0 H GLY A 34 -1.506 2.438 4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.223 4.205 4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.150 5.083 5.292 1.00 0.00 H new ATOM 483 N ARG A 35 1.260 3.207 6.447 1.00 0.00 N ATOM 484 CA ARG A 35 2.453 3.201 7.285 1.00 0.00 C ATOM 485 C ARG A 35 3.690 2.833 6.471 1.00 0.00 C ATOM 486 O ARG A 35 4.788 3.322 6.738 1.00 0.00 O ATOM 487 CB ARG A 35 2.282 2.220 8.446 1.00 0.00 C ATOM 488 CG ARG A 35 3.466 2.194 9.400 1.00 0.00 C ATOM 489 CD ARG A 35 3.552 0.871 10.144 1.00 0.00 C ATOM 490 NE ARG A 35 4.227 1.011 11.432 1.00 0.00 N ATOM 491 CZ ARG A 35 4.746 -0.009 12.112 1.00 0.00 C ATOM 492 NH1 ARG A 35 4.669 -1.244 11.632 1.00 0.00 N ATOM 493 NH2 ARG A 35 5.343 0.206 13.276 1.00 0.00 N ATOM 0 H ARG A 35 0.885 2.281 6.240 1.00 0.00 H new ATOM 0 HA ARG A 35 2.590 4.206 7.685 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.383 2.483 9.003 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.127 1.218 8.045 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.388 2.360 8.842 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.376 3.010 10.116 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.548 0.478 10.302 1.00 0.00 H new ATOM 0 HD3 ARG A 35 4.086 0.145 9.532 1.00 0.00 H new ATOM 0 HE ARG A 35 4.305 1.945 11.834 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.210 -1.416 10.737 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.069 -2.021 12.158 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.405 1.153 13.650 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.741 -0.575 13.797 1.00 0.00 H new ATOM 507 N SER A 36 3.504 1.969 5.479 1.00 0.00 N ATOM 508 CA SER A 36 4.605 1.536 4.627 1.00 0.00 C ATOM 509 C SER A 36 4.100 1.132 3.246 1.00 0.00 C ATOM 510 O SER A 36 2.898 0.972 3.036 1.00 0.00 O ATOM 511 CB SER A 36 5.347 0.365 5.274 1.00 0.00 C ATOM 512 OG SER A 36 6.428 0.822 6.070 1.00 0.00 O ATOM 0 H SER A 36 2.602 1.555 5.245 1.00 0.00 H new ATOM 0 HA SER A 36 5.292 2.374 4.511 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.656 -0.211 5.890 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.720 -0.306 4.500 1.00 0.00 H new ATOM 0 HG SER A 36 6.199 1.689 6.466 1.00 0.00 H new ATOM 518 N CYS A 37 5.027 0.968 2.308 1.00 0.00 N ATOM 519 CA CYS A 37 4.676 0.581 0.947 1.00 0.00 C ATOM 520 C CYS A 37 4.226 -0.875 0.894 1.00 0.00 C ATOM 521 O CYS A 37 3.400 -1.250 0.063 1.00 0.00 O ATOM 522 CB CYS A 37 5.868 0.791 0.011 1.00 0.00 C ATOM 523 SG CYS A 37 6.485 2.505 -0.034 1.00 0.00 S ATOM 0 H CYS A 37 6.026 1.097 2.466 1.00 0.00 H new ATOM 0 HA CYS A 37 3.849 1.211 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.679 0.132 0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.581 0.493 -0.997 1.00 0.00 H new ATOM 528 N GLU A 38 4.775 -1.691 1.788 1.00 0.00 N ATOM 529 CA GLU A 38 4.429 -3.107 1.845 1.00 0.00 C ATOM 530 C GLU A 38 3.091 -3.312 2.546 1.00 0.00 C ATOM 531 O GLU A 38 2.986 -3.156 3.763 1.00 0.00 O ATOM 532 CB GLU A 38 5.524 -3.892 2.569 1.00 0.00 C ATOM 533 CG GLU A 38 6.902 -3.729 1.949 1.00 0.00 C ATOM 534 CD GLU A 38 8.004 -3.662 2.987 1.00 0.00 C ATOM 535 OE1 GLU A 38 9.096 -3.150 2.662 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.776 -4.123 4.125 1.00 0.00 O ATOM 0 H GLU A 38 5.461 -1.396 2.483 1.00 0.00 H new ATOM 0 HA GLU A 38 4.343 -3.476 0.823 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.563 -3.570 3.610 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.259 -4.949 2.572 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.094 -4.563 1.274 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.920 -2.821 1.346 1.00 0.00 H new ATOM 543 N CYS A 39 2.070 -3.664 1.771 1.00 0.00 N ATOM 544 CA CYS A 39 0.737 -3.891 2.319 1.00 0.00 C ATOM 545 C CYS A 39 0.757 -5.016 3.351 1.00 0.00 C ATOM 546 O CYS A 39 1.565 -5.940 3.259 1.00 0.00 O ATOM 547 CB CYS A 39 -0.247 -4.229 1.197 1.00 0.00 C ATOM 548 SG CYS A 39 -0.346 -2.965 -0.111 1.00 0.00 S ATOM 0 H CYS A 39 2.140 -3.798 0.762 1.00 0.00 H new ATOM 0 HA CYS A 39 0.413 -2.975 2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.043 -5.179 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.238 -4.369 1.628 1.00 0.00 H new ATOM 553 N PRO A 40 -0.138 -4.953 4.352 1.00 0.00 N ATOM 554 CA PRO A 40 -0.220 -5.971 5.403 1.00 0.00 C ATOM 555 C PRO A 40 -0.761 -7.298 4.883 1.00 0.00 C ATOM 556 O PRO A 40 -1.119 -7.417 3.711 1.00 0.00 O ATOM 557 CB PRO A 40 -1.189 -5.359 6.417 1.00 0.00 C ATOM 558 CG PRO A 40 -2.032 -4.426 5.619 1.00 0.00 C ATOM 559 CD PRO A 40 -1.139 -3.885 4.536 1.00 0.00 C ATOM 0 HA PRO A 40 0.760 -6.207 5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.795 -6.126 6.899 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.654 -4.832 7.207 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.892 -4.944 5.194 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.421 -3.621 6.243 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.693 -3.691 3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.674 -2.945 4.832 1.00 0.00 H new ATOM 567 N SER A 41 -0.819 -8.294 5.761 1.00 0.00 N ATOM 568 CA SER A 41 -1.317 -9.613 5.390 1.00 0.00 C ATOM 569 C SER A 41 -2.731 -9.829 5.919 1.00 0.00 C ATOM 570 O SER A 41 -3.114 -10.950 6.254 1.00 0.00 O ATOM 571 CB SER A 41 -0.387 -10.702 5.928 1.00 0.00 C ATOM 572 OG SER A 41 0.915 -10.577 5.382 1.00 0.00 O ATOM 0 H SER A 41 -0.527 -8.212 6.735 1.00 0.00 H new ATOM 0 HA SER A 41 -1.343 -9.672 4.302 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.337 -10.637 7.015 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.793 -11.684 5.686 1.00 0.00 H new ATOM 0 HG SER A 41 1.490 -11.283 5.743 1.00 0.00 H new ATOM 578 N TYR A 42 -3.502 -8.749 5.990 1.00 0.00 N ATOM 579 CA TYR A 42 -4.875 -8.820 6.478 1.00 0.00 C ATOM 580 C TYR A 42 -5.869 -8.606 5.339 1.00 0.00 C ATOM 581 O TYR A 42 -6.310 -7.484 5.092 1.00 0.00 O ATOM 582 CB TYR A 42 -5.103 -7.777 7.573 1.00 0.00 C ATOM 583 CG TYR A 42 -4.698 -8.247 8.952 1.00 0.00 C ATOM 584 CD1 TYR A 42 -3.438 -8.787 9.179 1.00 0.00 C ATOM 585 CD2 TYR A 42 -5.574 -8.150 10.025 1.00 0.00 C ATOM 586 CE1 TYR A 42 -3.064 -9.218 10.438 1.00 0.00 C ATOM 587 CE2 TYR A 42 -5.206 -8.578 11.287 1.00 0.00 C ATOM 588 CZ TYR A 42 -3.951 -9.111 11.488 1.00 0.00 C ATOM 589 OH TYR A 42 -3.582 -9.538 12.743 1.00 0.00 O ATOM 0 H TYR A 42 -3.200 -7.814 5.716 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.036 -9.814 6.894 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.542 -6.875 7.327 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.158 -7.502 7.587 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.740 -8.871 8.359 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -6.559 -7.734 9.871 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -2.081 -9.637 10.598 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.899 -8.495 12.111 1.00 0.00 H new ATOM 0 HH TYR A 42 -4.321 -9.391 13.369 1.00 0.00 H new ATOM 599 N PRO A 43 -6.237 -9.686 4.628 1.00 0.00 N ATOM 600 CA PRO A 43 -7.184 -9.611 3.512 1.00 0.00 C ATOM 601 C PRO A 43 -8.605 -9.313 3.978 1.00 0.00 C ATOM 602 O PRO A 43 -9.351 -10.219 4.348 1.00 0.00 O ATOM 603 CB PRO A 43 -7.109 -11.005 2.886 1.00 0.00 C ATOM 604 CG PRO A 43 -6.667 -11.895 3.995 1.00 0.00 C ATOM 605 CD PRO A 43 -5.759 -11.063 4.857 1.00 0.00 C ATOM 0 HA PRO A 43 -6.935 -8.806 2.821 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.077 -11.315 2.492 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.404 -11.028 2.055 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.521 -12.260 4.566 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.144 -12.770 3.608 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.833 -11.345 5.907 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.714 -11.179 4.569 1.00 0.00 H new ATOM 613 N GLY A 44 -8.973 -8.036 3.957 1.00 0.00 N ATOM 614 CA GLY A 44 -10.304 -7.641 4.380 1.00 0.00 C ATOM 615 C GLY A 44 -10.512 -6.141 4.315 1.00 0.00 C ATOM 616 O GLY A 44 -10.017 -5.433 5.217 1.00 0.00 O ATOM 617 OXT GLY A 44 -11.170 -5.673 3.362 1.00 0.00 O ATOM 0 H GLY A 44 -8.374 -7.268 3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.044 -8.135 3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.474 -7.984 5.400 1.00 0.00 H new TER 621 GLY A 44