USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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+ 149:sc= 1.12 (180deg=-0.351) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 82:sc= 1.14 USER MOD Single : A 6 THR OG1 : rot 21:sc= 0.245 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 147:sc= -2! (180deg=-3.46!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 103:sc= 0.575 USER MOD Single : A 21 THR OG1 : rot 18:sc= -1.87 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.528 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 :FLIP no HE2:sc= -4.88! C(o=-5.9!,f=-4.9!) 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 180:sc=-0.00371 USER MOD Single : A 41 SER OG : rot -56:sc= 1.18 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc=-0.00566 X(o=-0.0057,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.269 -4.387 -2.235 1.00 0.00 N ATOM 2 CA ALA A 1 -18.388 -3.582 -1.678 1.00 0.00 C ATOM 3 C ALA A 1 -18.366 -3.596 -0.153 1.00 0.00 C ATOM 4 O ALA A 1 -19.082 -4.371 0.481 1.00 0.00 O ATOM 5 CB ALA A 1 -19.720 -4.108 -2.190 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.558 -4.802 -3.144 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.441 -3.775 -2.382 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.024 -5.148 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 1 -18.263 -2.551 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -20.531 -3.510 -1.775 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.742 -4.044 -3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.842 -5.147 -1.885 1.00 0.00 H new ATOM 13 N MET A 2 -17.539 -2.733 0.429 1.00 0.00 N ATOM 14 CA MET A 2 -17.424 -2.645 1.880 1.00 0.00 C ATOM 15 C MET A 2 -16.954 -3.971 2.469 1.00 0.00 C ATOM 16 O MET A 2 -17.365 -4.356 3.564 1.00 0.00 O ATOM 17 CB MET A 2 -18.767 -2.248 2.496 1.00 0.00 C ATOM 18 CG MET A 2 -18.668 -1.838 3.956 1.00 0.00 C ATOM 19 SD MET A 2 -20.100 -2.357 4.921 1.00 0.00 S ATOM 20 CE MET A 2 -19.435 -2.278 6.583 1.00 0.00 C ATOM 0 H MET A 2 -16.939 -2.085 -0.082 1.00 0.00 H new ATOM 0 HA MET A 2 -16.684 -1.880 2.115 1.00 0.00 H new ATOM 0 HB2 MET A 2 -19.190 -1.423 1.923 1.00 0.00 H new ATOM 0 HB3 MET A 2 -19.459 -3.085 2.408 1.00 0.00 H new ATOM 0 HG2 MET A 2 -17.766 -2.270 4.390 1.00 0.00 H new ATOM 0 HG3 MET A 2 -18.565 -0.755 4.019 1.00 0.00 H new ATOM 0 HE1 MET A 2 -20.204 -2.572 7.297 1.00 0.00 H new ATOM 0 HE2 MET A 2 -18.584 -2.954 6.667 1.00 0.00 H new ATOM 0 HE3 MET A 2 -19.111 -1.260 6.797 1.00 0.00 H new ATOM 30 N ASP A 3 -16.089 -4.665 1.737 1.00 0.00 N ATOM 31 CA ASP A 3 -15.562 -5.948 2.187 1.00 0.00 C ATOM 32 C ASP A 3 -14.072 -6.061 1.884 1.00 0.00 C ATOM 33 O ASP A 3 -13.646 -5.885 0.742 1.00 0.00 O ATOM 34 CB ASP A 3 -16.319 -7.097 1.518 1.00 0.00 C ATOM 35 CG ASP A 3 -16.221 -7.051 0.006 1.00 0.00 C ATOM 36 OD1 ASP A 3 -16.055 -5.943 -0.545 1.00 0.00 O ATOM 37 OD2 ASP A 3 -16.309 -8.124 -0.627 1.00 0.00 O ATOM 0 H ASP A 3 -15.738 -4.360 0.829 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.700 -6.011 3.266 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.922 -8.047 1.876 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.368 -7.058 1.813 1.00 0.00 H new ATOM 42 N CYS A 4 -13.285 -6.357 2.914 1.00 0.00 N ATOM 43 CA CYS A 4 -11.840 -6.495 2.763 1.00 0.00 C ATOM 44 C CYS A 4 -11.208 -5.182 2.315 1.00 0.00 C ATOM 45 O CYS A 4 -11.667 -4.551 1.363 1.00 0.00 O ATOM 46 CB CYS A 4 -11.510 -7.598 1.756 1.00 0.00 C ATOM 47 SG CYS A 4 -11.461 -9.272 2.476 1.00 0.00 S ATOM 0 H CYS A 4 -13.624 -6.506 3.864 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.428 -6.764 3.736 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.251 -7.579 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.544 -7.382 1.300 1.00 0.00 H new ATOM 52 N THR A 5 -10.148 -4.780 3.006 1.00 0.00 N ATOM 53 CA THR A 5 -9.443 -3.547 2.681 1.00 0.00 C ATOM 54 C THR A 5 -8.862 -3.612 1.272 1.00 0.00 C ATOM 55 O THR A 5 -7.695 -3.955 1.086 1.00 0.00 O ATOM 56 CB THR A 5 -8.327 -3.301 3.696 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.647 -3.890 4.944 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.051 -1.834 3.939 1.00 0.00 C ATOM 0 H THR A 5 -9.757 -5.292 3.797 1.00 0.00 H new ATOM 0 HA THR A 5 -10.154 -2.722 2.722 1.00 0.00 H new ATOM 0 HB THR A 5 -7.436 -3.754 3.261 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.420 -4.843 4.924 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.248 -1.731 4.669 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.754 -1.360 3.004 1.00 0.00 H new ATOM 0 HG23 THR A 5 -8.952 -1.352 4.319 1.00 0.00 H new ATOM 66 N THR A 6 -9.687 -3.286 0.281 1.00 0.00 N ATOM 67 CA THR A 6 -9.258 -3.312 -1.113 1.00 0.00 C ATOM 68 C THR A 6 -8.579 -2.003 -1.502 1.00 0.00 C ATOM 69 O THR A 6 -9.145 -0.923 -1.331 1.00 0.00 O ATOM 70 CB THR A 6 -10.453 -3.572 -2.031 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.382 -2.505 -1.958 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.194 -4.850 -1.701 1.00 0.00 C ATOM 0 H THR A 6 -10.657 -3.001 0.418 1.00 0.00 H new ATOM 0 HA THR A 6 -8.536 -4.121 -1.228 1.00 0.00 H new ATOM 0 HB THR A 6 -10.034 -3.663 -3.033 1.00 0.00 H new ATOM 0 HG1 THR A 6 -10.932 -1.702 -1.621 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.030 -4.974 -2.390 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.516 -5.698 -1.796 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.570 -4.799 -0.679 1.00 0.00 H new ATOM 80 N GLY A 7 -7.362 -2.108 -2.027 1.00 0.00 N ATOM 81 CA GLY A 7 -6.624 -0.927 -2.435 1.00 0.00 C ATOM 82 C GLY A 7 -5.173 -1.232 -2.759 1.00 0.00 C ATOM 83 O GLY A 7 -4.742 -2.381 -2.660 1.00 0.00 O ATOM 0 H GLY A 7 -6.874 -2.991 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.103 -0.487 -3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.667 -0.183 -1.640 1.00 0.00 H new ATOM 87 N PRO A 8 -4.390 -0.215 -3.159 1.00 0.00 N ATOM 88 CA PRO A 8 -2.976 -0.392 -3.506 1.00 0.00 C ATOM 89 C PRO A 8 -2.064 -0.509 -2.284 1.00 0.00 C ATOM 90 O PRO A 8 -0.843 -0.577 -2.423 1.00 0.00 O ATOM 91 CB PRO A 8 -2.656 0.882 -4.286 1.00 0.00 C ATOM 92 CG PRO A 8 -3.563 1.911 -3.707 1.00 0.00 C ATOM 93 CD PRO A 8 -4.825 1.187 -3.316 1.00 0.00 C ATOM 0 HA PRO A 8 -2.809 -1.317 -4.059 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.610 1.165 -4.171 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.835 0.750 -5.353 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.105 2.391 -2.842 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.774 2.697 -4.433 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.243 1.583 -2.390 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.596 1.284 -4.081 1.00 0.00 H new ATOM 101 N CYS A 9 -2.650 -0.531 -1.088 1.00 0.00 N ATOM 102 CA CYS A 9 -1.864 -0.639 0.139 1.00 0.00 C ATOM 103 C CYS A 9 -2.303 -1.833 0.984 1.00 0.00 C ATOM 104 O CYS A 9 -2.016 -1.895 2.179 1.00 0.00 O ATOM 105 CB CYS A 9 -1.972 0.651 0.955 1.00 0.00 C ATOM 106 SG CYS A 9 -0.376 1.288 1.563 1.00 0.00 S ATOM 0 H CYS A 9 -3.658 -0.476 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.824 -0.796 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.446 1.417 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.628 0.474 1.807 1.00 0.00 H new ATOM 111 N CYS A 10 -2.993 -2.782 0.358 1.00 0.00 N ATOM 112 CA CYS A 10 -3.460 -3.972 1.060 1.00 0.00 C ATOM 113 C CYS A 10 -3.143 -5.232 0.263 1.00 0.00 C ATOM 114 O CYS A 10 -3.346 -5.279 -0.950 1.00 0.00 O ATOM 115 CB CYS A 10 -4.962 -3.881 1.321 1.00 0.00 C ATOM 116 SG CYS A 10 -5.469 -2.359 2.181 1.00 0.00 S ATOM 0 H CYS A 10 -3.240 -2.750 -0.631 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.938 -4.028 2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.491 -3.943 0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.271 -4.742 1.914 1.00 0.00 H new ATOM 121 N ARG A 11 -2.640 -6.251 0.954 1.00 0.00 N ATOM 122 CA ARG A 11 -2.291 -7.514 0.311 1.00 0.00 C ATOM 123 C ARG A 11 -3.474 -8.071 -0.477 1.00 0.00 C ATOM 124 O ARG A 11 -3.536 -7.933 -1.698 1.00 0.00 O ATOM 125 CB ARG A 11 -1.831 -8.532 1.357 1.00 0.00 C ATOM 126 CG ARG A 11 -0.334 -8.500 1.619 1.00 0.00 C ATOM 127 CD ARG A 11 0.397 -9.556 0.807 1.00 0.00 C ATOM 128 NE ARG A 11 0.014 -10.910 1.199 1.00 0.00 N ATOM 129 CZ ARG A 11 0.425 -11.501 2.319 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.229 -10.862 3.159 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.029 -12.735 2.600 1.00 0.00 N ATOM 0 H ARG A 11 -2.465 -6.227 1.959 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.474 -7.325 -0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.359 -8.344 2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.113 -9.532 1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.058 -7.514 1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.146 -8.661 2.680 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.183 -9.411 -0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.472 -9.432 0.935 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.604 -11.433 0.579 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.536 -9.912 2.948 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.540 -11.320 4.015 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.590 -13.231 1.958 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.343 -13.189 3.458 1.00 0.00 H new ATOM 145 N GLN A 12 -4.408 -8.703 0.227 1.00 0.00 N ATOM 146 CA GLN A 12 -5.583 -9.280 -0.416 1.00 0.00 C ATOM 147 C GLN A 12 -6.847 -9.073 0.421 1.00 0.00 C ATOM 148 O GLN A 12 -7.907 -9.600 0.085 1.00 0.00 O ATOM 149 CB GLN A 12 -5.367 -10.773 -0.662 1.00 0.00 C ATOM 150 CG GLN A 12 -4.398 -11.069 -1.796 1.00 0.00 C ATOM 151 CD GLN A 12 -4.477 -12.507 -2.269 1.00 0.00 C ATOM 152 OE1 GLN A 12 -4.121 -13.433 -1.541 1.00 0.00 O ATOM 153 NE2 GLN A 12 -4.946 -12.701 -3.496 1.00 0.00 N ATOM 0 H GLN A 12 -4.374 -8.828 1.239 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.722 -8.767 -1.368 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.994 -11.233 0.253 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.327 -11.239 -0.885 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.609 -10.403 -2.633 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.382 -10.854 -1.466 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.230 -11.904 -4.065 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.022 -13.647 -3.869 1.00 0.00 H new ATOM 162 N CYS A 13 -6.737 -8.306 1.506 1.00 0.00 N ATOM 163 CA CYS A 13 -7.884 -8.045 2.371 1.00 0.00 C ATOM 164 C CYS A 13 -7.510 -7.136 3.540 1.00 0.00 C ATOM 165 O CYS A 13 -8.331 -6.344 4.002 1.00 0.00 O ATOM 166 CB CYS A 13 -8.459 -9.359 2.907 1.00 0.00 C ATOM 167 SG CYS A 13 -9.991 -9.158 3.872 1.00 0.00 S ATOM 0 H CYS A 13 -5.871 -7.858 1.804 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.637 -7.537 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.655 -10.027 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.709 -9.844 3.532 1.00 0.00 H new ATOM 172 N LYS A 14 -6.276 -7.255 4.022 1.00 0.00 N ATOM 173 CA LYS A 14 -5.818 -6.442 5.142 1.00 0.00 C ATOM 174 C LYS A 14 -4.719 -5.480 4.710 1.00 0.00 C ATOM 175 O LYS A 14 -4.047 -5.699 3.702 1.00 0.00 O ATOM 176 CB LYS A 14 -5.311 -7.338 6.274 1.00 0.00 C ATOM 177 CG LYS A 14 -5.503 -6.737 7.657 1.00 0.00 C ATOM 178 CD LYS A 14 -4.211 -6.136 8.188 1.00 0.00 C ATOM 179 CE LYS A 14 -4.351 -5.710 9.641 1.00 0.00 C ATOM 180 NZ LYS A 14 -5.039 -4.396 9.772 1.00 0.00 N ATOM 0 H LYS A 14 -5.579 -7.904 3.656 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.664 -5.856 5.500 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.829 -8.296 6.228 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.251 -7.541 6.119 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.274 -5.967 7.617 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.857 -7.506 8.343 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.405 -6.864 8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.932 -5.275 7.580 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.910 -6.468 10.189 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.363 -5.650 10.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.599 -4.383 10.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.331 -3.635 9.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.668 -4.251 8.957 1.00 0.00 H new ATOM 194 N LEU A 15 -4.539 -4.415 5.484 1.00 0.00 N ATOM 195 CA LEU A 15 -3.519 -3.418 5.188 1.00 0.00 C ATOM 196 C LEU A 15 -2.136 -4.058 5.152 1.00 0.00 C ATOM 197 O LEU A 15 -1.738 -4.750 6.089 1.00 0.00 O ATOM 198 CB LEU A 15 -3.549 -2.302 6.234 1.00 0.00 C ATOM 199 CG LEU A 15 -4.936 -1.722 6.521 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.150 -1.559 8.019 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.113 -0.390 5.809 1.00 0.00 C ATOM 0 H LEU A 15 -5.087 -4.221 6.322 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.732 -2.992 4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.132 -2.686 7.165 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.896 -1.495 5.901 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.684 -2.418 6.142 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.142 -1.145 8.202 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.066 -2.530 8.506 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.395 -0.884 8.423 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.105 0.008 6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.356 0.313 6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.005 -0.535 4.734 1.00 0.00 H new ATOM 213 N LYS A 16 -1.407 -3.824 4.067 1.00 0.00 N ATOM 214 CA LYS A 16 -0.069 -4.380 3.917 1.00 0.00 C ATOM 215 C LYS A 16 0.839 -3.904 5.049 1.00 0.00 C ATOM 216 O LYS A 16 0.748 -2.756 5.482 1.00 0.00 O ATOM 217 CB LYS A 16 0.526 -3.979 2.565 1.00 0.00 C ATOM 218 CG LYS A 16 -0.127 -4.675 1.383 1.00 0.00 C ATOM 219 CD LYS A 16 0.860 -4.886 0.246 1.00 0.00 C ATOM 220 CE LYS A 16 0.152 -4.979 -1.096 1.00 0.00 C ATOM 221 NZ LYS A 16 0.910 -5.816 -2.067 1.00 0.00 N ATOM 0 H LYS A 16 -1.719 -3.255 3.281 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.143 -5.467 3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.429 -2.901 2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.592 -4.205 2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.527 -5.637 1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.969 -4.081 1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.574 -4.063 0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.430 -5.798 0.422 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.843 -5.400 -0.953 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.019 -3.978 -1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.394 -5.854 -2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.851 -5.401 -2.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.015 -6.778 -1.687 1.00 0.00 H new ATOM 235 N PRO A 17 1.729 -4.778 5.546 1.00 0.00 N ATOM 236 CA PRO A 17 2.650 -4.434 6.632 1.00 0.00 C ATOM 237 C PRO A 17 3.460 -3.179 6.327 1.00 0.00 C ATOM 238 O PRO A 17 4.153 -3.109 5.313 1.00 0.00 O ATOM 239 CB PRO A 17 3.576 -5.657 6.737 1.00 0.00 C ATOM 240 CG PRO A 17 3.328 -6.454 5.499 1.00 0.00 C ATOM 241 CD PRO A 17 1.914 -6.163 5.094 1.00 0.00 C ATOM 0 HA PRO A 17 2.116 -4.215 7.556 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.621 -5.353 6.805 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.355 -6.241 7.630 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.025 -6.174 4.709 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.469 -7.519 5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.773 -6.260 4.018 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.208 -6.843 5.571 1.00 0.00 H new ATOM 249 N ALA A 18 3.368 -2.188 7.213 1.00 0.00 N ATOM 250 CA ALA A 18 4.094 -0.931 7.042 1.00 0.00 C ATOM 251 C ALA A 18 5.536 -1.178 6.610 1.00 0.00 C ATOM 252 O ALA A 18 6.061 -2.280 6.769 1.00 0.00 O ATOM 253 CB ALA A 18 4.058 -0.124 8.331 1.00 0.00 C ATOM 0 H ALA A 18 2.797 -2.232 8.057 1.00 0.00 H new ATOM 0 HA ALA A 18 3.602 -0.362 6.253 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.602 0.810 8.191 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.023 0.095 8.594 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.523 -0.698 9.133 1.00 0.00 H new ATOM 259 N GLY A 19 6.170 -0.150 6.057 1.00 0.00 N ATOM 260 CA GLY A 19 7.541 -0.285 5.605 1.00 0.00 C ATOM 261 C GLY A 19 7.672 -1.245 4.437 1.00 0.00 C ATOM 262 O GLY A 19 8.763 -1.736 4.147 1.00 0.00 O ATOM 0 H GLY A 19 5.759 0.773 5.914 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.922 0.693 5.313 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.160 -0.635 6.431 1.00 0.00 H new ATOM 266 N THR A 20 6.555 -1.513 3.765 1.00 0.00 N ATOM 267 CA THR A 20 6.545 -2.418 2.622 1.00 0.00 C ATOM 268 C THR A 20 5.943 -1.730 1.402 1.00 0.00 C ATOM 269 O THR A 20 4.849 -1.171 1.473 1.00 0.00 O ATOM 270 CB THR A 20 5.747 -3.681 2.955 1.00 0.00 C ATOM 271 OG1 THR A 20 6.311 -4.350 4.070 1.00 0.00 O ATOM 272 CG2 THR A 20 5.678 -4.672 1.813 1.00 0.00 C ATOM 0 H THR A 20 5.644 -1.115 3.994 1.00 0.00 H new ATOM 0 HA THR A 20 7.574 -2.697 2.394 1.00 0.00 H new ATOM 0 HB THR A 20 4.737 -3.332 3.169 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.769 -4.172 4.867 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.097 -5.542 2.121 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.201 -4.203 0.953 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.686 -4.986 1.542 1.00 0.00 H new ATOM 280 N THR A 21 6.662 -1.772 0.282 1.00 0.00 N ATOM 281 CA THR A 21 6.195 -1.147 -0.953 1.00 0.00 C ATOM 282 C THR A 21 4.727 -1.478 -1.216 1.00 0.00 C ATOM 283 O THR A 21 4.366 -2.638 -1.417 1.00 0.00 O ATOM 284 CB THR A 21 7.055 -1.597 -2.134 1.00 0.00 C ATOM 285 OG1 THR A 21 6.780 -0.815 -3.282 1.00 0.00 O ATOM 286 CG2 THR A 21 6.846 -3.045 -2.503 1.00 0.00 C ATOM 0 H THR A 21 7.569 -2.232 0.205 1.00 0.00 H new ATOM 0 HA THR A 21 6.286 -0.067 -0.839 1.00 0.00 H new ATOM 0 HB THR A 21 8.087 -1.467 -1.808 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.328 0.012 -3.014 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.485 -3.301 -3.348 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.099 -3.677 -1.652 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.803 -3.204 -2.776 1.00 0.00 H new ATOM 294 N CYS A 22 3.885 -0.452 -1.201 1.00 0.00 N ATOM 295 CA CYS A 22 2.458 -0.632 -1.425 1.00 0.00 C ATOM 296 C CYS A 22 2.125 -0.654 -2.915 1.00 0.00 C ATOM 297 O CYS A 22 1.286 -1.437 -3.360 1.00 0.00 O ATOM 298 CB CYS A 22 1.670 0.476 -0.721 1.00 0.00 C ATOM 299 SG CYS A 22 1.690 2.086 -1.574 1.00 0.00 S ATOM 0 H CYS A 22 4.167 0.514 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 22 2.171 -1.596 -1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.635 0.152 -0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.073 0.607 0.283 1.00 0.00 H new ATOM 304 N TRP A 23 2.778 0.214 -3.680 1.00 0.00 N ATOM 305 CA TRP A 23 2.535 0.290 -5.115 1.00 0.00 C ATOM 306 C TRP A 23 3.615 -0.436 -5.907 1.00 0.00 C ATOM 307 O TRP A 23 3.381 -1.516 -6.448 1.00 0.00 O ATOM 308 CB TRP A 23 2.446 1.750 -5.566 1.00 0.00 C ATOM 309 CG TRP A 23 1.419 1.977 -6.632 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.744 1.020 -7.334 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.951 3.238 -7.120 1.00 0.00 C ATOM 312 NE1 TRP A 23 -0.116 1.609 -8.227 1.00 0.00 N ATOM 313 CE2 TRP A 23 -0.008 2.970 -8.115 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.249 4.568 -6.813 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.671 3.982 -8.802 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.591 5.573 -7.496 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.360 5.275 -8.480 1.00 0.00 C ATOM 0 H TRP A 23 3.476 0.871 -3.332 1.00 0.00 H new ATOM 0 HA TRP A 23 1.584 -0.205 -5.313 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.211 2.376 -4.705 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.420 2.069 -5.936 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.869 -0.045 -7.205 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.735 1.114 -8.869 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.981 4.806 -6.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.404 3.755 -9.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.814 6.605 -7.267 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.858 6.083 -8.995 1.00 0.00 H new ATOM 328 N LYS A 24 4.795 0.166 -5.978 1.00 0.00 N ATOM 329 CA LYS A 24 5.909 -0.421 -6.713 1.00 0.00 C ATOM 330 C LYS A 24 5.518 -0.696 -8.164 1.00 0.00 C ATOM 331 O LYS A 24 6.055 -1.604 -8.800 1.00 0.00 O ATOM 332 CB LYS A 24 6.363 -1.716 -6.037 1.00 0.00 C ATOM 333 CG LYS A 24 7.868 -1.808 -5.846 1.00 0.00 C ATOM 334 CD LYS A 24 8.306 -3.233 -5.550 1.00 0.00 C ATOM 335 CE LYS A 24 8.426 -4.054 -6.824 1.00 0.00 C ATOM 336 NZ LYS A 24 9.752 -3.875 -7.477 1.00 0.00 N ATOM 0 H LYS A 24 5.006 1.061 -5.536 1.00 0.00 H new ATOM 0 HA LYS A 24 6.734 0.291 -6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.876 -1.799 -5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.029 -2.564 -6.634 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.372 -1.450 -6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.173 -1.155 -5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.265 -3.220 -5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.588 -3.704 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.275 -5.108 -6.592 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.637 -3.764 -7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.794 -4.451 -8.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.886 -2.873 -7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.504 -4.176 -6.824 1.00 0.00 H new ATOM 350 N THR A 25 4.579 0.093 -8.679 1.00 0.00 N ATOM 351 CA THR A 25 4.111 -0.064 -10.053 1.00 0.00 C ATOM 352 C THR A 25 5.269 0.032 -11.041 1.00 0.00 C ATOM 353 O THR A 25 6.401 0.331 -10.660 1.00 0.00 O ATOM 354 CB THR A 25 3.060 0.999 -10.379 1.00 0.00 C ATOM 355 OG1 THR A 25 2.722 0.966 -11.754 1.00 0.00 O ATOM 356 CG2 THR A 25 3.510 2.406 -10.051 1.00 0.00 C ATOM 0 H THR A 25 4.127 0.849 -8.165 1.00 0.00 H new ATOM 0 HA THR A 25 3.662 -1.053 -10.145 1.00 0.00 H new ATOM 0 HB THR A 25 2.200 0.755 -9.755 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.048 1.652 -11.942 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.718 3.110 -10.306 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.730 2.479 -8.986 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.406 2.644 -10.624 1.00 0.00 H new ATOM 364 N SER A 26 4.977 -0.221 -12.313 1.00 0.00 N ATOM 365 CA SER A 26 5.993 -0.162 -13.360 1.00 0.00 C ATOM 366 C SER A 26 6.214 1.276 -13.824 1.00 0.00 C ATOM 367 O SER A 26 6.092 1.584 -15.009 1.00 0.00 O ATOM 368 CB SER A 26 5.583 -1.039 -14.545 1.00 0.00 C ATOM 369 OG SER A 26 5.242 -2.347 -14.120 1.00 0.00 O ATOM 0 H SER A 26 4.045 -0.469 -12.644 1.00 0.00 H new ATOM 0 HA SER A 26 6.929 -0.537 -12.947 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.734 -0.588 -15.058 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.401 -1.089 -15.264 1.00 0.00 H new ATOM 0 HG SER A 26 4.982 -2.886 -14.896 1.00 0.00 H new ATOM 375 N VAL A 27 6.542 2.149 -12.876 1.00 0.00 N ATOM 376 CA VAL A 27 6.784 3.557 -13.170 1.00 0.00 C ATOM 377 C VAL A 27 7.048 4.332 -11.884 1.00 0.00 C ATOM 378 O VAL A 27 7.882 5.236 -11.847 1.00 0.00 O ATOM 379 CB VAL A 27 5.591 4.197 -13.910 1.00 0.00 C ATOM 380 CG1 VAL A 27 4.326 4.103 -13.071 1.00 0.00 C ATOM 381 CG2 VAL A 27 5.895 5.645 -14.268 1.00 0.00 C ATOM 0 H VAL A 27 6.647 1.903 -11.892 1.00 0.00 H new ATOM 0 HA VAL A 27 7.660 3.605 -13.817 1.00 0.00 H new ATOM 0 HB VAL A 27 5.427 3.645 -14.836 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.497 4.560 -13.611 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.097 3.056 -12.874 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.476 4.626 -12.126 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.041 6.078 -14.789 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.090 6.212 -13.358 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.772 5.684 -14.914 1.00 0.00 H new ATOM 391 N SER A 28 6.329 3.962 -10.830 1.00 0.00 N ATOM 392 CA SER A 28 6.476 4.609 -9.532 1.00 0.00 C ATOM 393 C SER A 28 6.703 3.569 -8.439 1.00 0.00 C ATOM 394 O SER A 28 6.803 2.374 -8.718 1.00 0.00 O ATOM 395 CB SER A 28 5.234 5.442 -9.210 1.00 0.00 C ATOM 396 OG SER A 28 5.111 6.539 -10.099 1.00 0.00 O ATOM 0 H SER A 28 5.636 3.214 -10.850 1.00 0.00 H new ATOM 0 HA SER A 28 7.343 5.268 -9.573 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.345 4.815 -9.276 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.292 5.806 -8.184 1.00 0.00 H new ATOM 0 HG SER A 28 4.309 7.055 -9.873 1.00 0.00 H new ATOM 402 N SER A 29 6.781 4.028 -7.195 1.00 0.00 N ATOM 403 CA SER A 29 6.994 3.131 -6.065 1.00 0.00 C ATOM 404 C SER A 29 6.703 3.838 -4.747 1.00 0.00 C ATOM 405 O SER A 29 7.214 4.928 -4.488 1.00 0.00 O ATOM 406 CB SER A 29 8.430 2.603 -6.069 1.00 0.00 C ATOM 407 OG SER A 29 9.335 3.587 -6.537 1.00 0.00 O ATOM 0 H SER A 29 6.700 5.013 -6.944 1.00 0.00 H new ATOM 0 HA SER A 29 6.306 2.292 -6.165 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.711 2.297 -5.061 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.493 1.717 -6.701 1.00 0.00 H new ATOM 0 HG SER A 29 10.246 3.225 -6.528 1.00 0.00 H new ATOM 413 N HIS A 30 5.876 3.210 -3.918 1.00 0.00 N ATOM 414 CA HIS A 30 5.513 3.778 -2.625 1.00 0.00 C ATOM 415 C HIS A 30 5.518 2.701 -1.548 1.00 0.00 C ATOM 416 O HIS A 30 5.312 1.525 -1.839 1.00 0.00 O ATOM 417 CB HIS A 30 4.132 4.432 -2.702 1.00 0.00 C ATOM 418 CG HIS A 30 4.015 5.456 -3.787 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.192 5.352 -5.126 1.00 0.00 N flip ATOM 420 CD2 HIS A 30 3.678 6.772 -3.548 1.00 0.00 C flip ATOM 421 CE1 HIS A 30 3.960 6.594 -5.664 1.00 0.00 C flip ATOM 422 NE2 HIS A 30 3.651 7.432 -4.693 1.00 0.00 N flip ATOM 0 H HIS A 30 5.445 2.308 -4.118 1.00 0.00 H new ATOM 0 HA HIS A 30 6.251 4.537 -2.364 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.381 3.658 -2.861 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.908 4.902 -1.744 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.449 4.509 -5.639 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.469 7.197 -2.577 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.021 6.844 -6.713 1.00 0.00 H new ATOM 431 N TYR A 31 5.758 3.107 -0.305 1.00 0.00 N ATOM 432 CA TYR A 31 5.793 2.169 0.812 1.00 0.00 C ATOM 433 C TYR A 31 4.550 2.308 1.685 1.00 0.00 C ATOM 434 O TYR A 31 4.175 3.414 2.075 1.00 0.00 O ATOM 435 CB TYR A 31 7.053 2.393 1.652 1.00 0.00 C ATOM 436 CG TYR A 31 8.129 1.354 1.423 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.894 0.875 2.480 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.380 0.852 0.152 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.878 -0.074 2.276 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.362 -0.097 -0.060 1.00 0.00 C ATOM 441 CZ TYR A 31 10.108 -0.557 1.005 1.00 0.00 C ATOM 442 OH TYR A 31 11.086 -1.502 0.798 1.00 0.00 O ATOM 0 H TYR A 31 5.931 4.078 -0.046 1.00 0.00 H new ATOM 0 HA TYR A 31 5.811 1.158 0.404 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.459 3.379 1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.780 2.394 2.707 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.717 1.250 3.477 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.798 1.209 -0.684 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.464 -0.436 3.108 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.544 -0.477 -1.055 1.00 0.00 H new ATOM 0 HH TYR A 31 11.118 -1.736 -0.153 1.00 0.00 H new ATOM 452 N CYS A 32 3.916 1.179 1.991 1.00 0.00 N ATOM 453 CA CYS A 32 2.720 1.181 2.821 1.00 0.00 C ATOM 454 C CYS A 32 3.072 1.497 4.268 1.00 0.00 C ATOM 455 O CYS A 32 4.154 1.153 4.744 1.00 0.00 O ATOM 456 CB CYS A 32 2.010 -0.173 2.743 1.00 0.00 C ATOM 457 SG CYS A 32 0.201 -0.080 2.947 1.00 0.00 S ATOM 0 H CYS A 32 4.211 0.255 1.677 1.00 0.00 H new ATOM 0 HA CYS A 32 2.049 1.954 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.233 -0.633 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.418 -0.830 3.512 1.00 0.00 H new ATOM 462 N THR A 33 2.150 2.146 4.965 1.00 0.00 N ATOM 463 CA THR A 33 2.359 2.500 6.361 1.00 0.00 C ATOM 464 C THR A 33 1.565 1.571 7.273 1.00 0.00 C ATOM 465 O THR A 33 1.352 1.872 8.447 1.00 0.00 O ATOM 466 CB THR A 33 1.947 3.953 6.610 1.00 0.00 C ATOM 467 OG1 THR A 33 0.538 4.066 6.701 1.00 0.00 O ATOM 468 CG2 THR A 33 2.415 4.903 5.528 1.00 0.00 C ATOM 0 H THR A 33 1.249 2.438 4.586 1.00 0.00 H new ATOM 0 HA THR A 33 3.420 2.390 6.587 1.00 0.00 H new ATOM 0 HB THR A 33 2.427 4.232 7.548 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.295 5.002 6.862 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.089 5.915 5.767 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.503 4.877 5.467 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.990 4.602 4.571 1.00 0.00 H new ATOM 476 N GLY A 34 1.128 0.437 6.723 1.00 0.00 N ATOM 477 CA GLY A 34 0.359 -0.523 7.499 1.00 0.00 C ATOM 478 C GLY A 34 -0.726 0.131 8.336 1.00 0.00 C ATOM 479 O GLY A 34 -0.821 -0.112 9.539 1.00 0.00 O ATOM 0 H GLY A 34 1.294 0.167 5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.096 -1.247 6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.032 -1.077 8.153 1.00 0.00 H new ATOM 483 N ARG A 35 -1.543 0.966 7.700 1.00 0.00 N ATOM 484 CA ARG A 35 -2.620 1.657 8.401 1.00 0.00 C ATOM 485 C ARG A 35 -3.830 1.866 7.497 1.00 0.00 C ATOM 486 O ARG A 35 -4.970 1.657 7.913 1.00 0.00 O ATOM 487 CB ARG A 35 -2.127 3.005 8.930 1.00 0.00 C ATOM 488 CG ARG A 35 -2.844 3.463 10.190 1.00 0.00 C ATOM 489 CD ARG A 35 -2.713 4.964 10.390 1.00 0.00 C ATOM 490 NE ARG A 35 -2.579 5.318 11.801 1.00 0.00 N ATOM 491 CZ ARG A 35 -3.592 5.321 12.665 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.814 4.990 12.265 1.00 0.00 N ATOM 493 NH2 ARG A 35 -3.383 5.656 13.930 1.00 0.00 N ATOM 0 H ARG A 35 -1.480 1.180 6.705 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.927 1.030 9.238 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.058 2.937 9.134 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.256 3.760 8.154 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.898 3.194 10.128 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.432 2.942 11.054 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.845 5.329 9.841 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.587 5.463 9.972 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.655 5.578 12.145 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.980 4.732 11.292 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.587 4.994 12.931 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.446 5.912 14.242 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.159 5.658 14.592 1.00 0.00 H new ATOM 507 N SER A 36 -3.578 2.284 6.263 1.00 0.00 N ATOM 508 CA SER A 36 -4.653 2.526 5.306 1.00 0.00 C ATOM 509 C SER A 36 -4.361 1.855 3.967 1.00 0.00 C ATOM 510 O SER A 36 -3.208 1.580 3.638 1.00 0.00 O ATOM 511 CB SER A 36 -4.852 4.029 5.101 1.00 0.00 C ATOM 512 OG SER A 36 -5.947 4.287 4.240 1.00 0.00 O ATOM 0 H SER A 36 -2.641 2.462 5.901 1.00 0.00 H new ATOM 0 HA SER A 36 -5.567 2.094 5.714 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.021 4.511 6.064 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.945 4.465 4.682 1.00 0.00 H new ATOM 0 HG SER A 36 -6.053 5.255 4.127 1.00 0.00 H new ATOM 518 N CYS A 37 -5.416 1.598 3.198 1.00 0.00 N ATOM 519 CA CYS A 37 -5.278 0.963 1.893 1.00 0.00 C ATOM 520 C CYS A 37 -4.793 1.960 0.841 1.00 0.00 C ATOM 521 O CYS A 37 -4.496 1.582 -0.291 1.00 0.00 O ATOM 522 CB CYS A 37 -6.612 0.356 1.457 1.00 0.00 C ATOM 523 SG CYS A 37 -6.475 -1.320 0.759 1.00 0.00 S ATOM 0 H CYS A 37 -6.377 1.821 3.458 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.534 0.172 1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.283 0.326 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.071 1.010 0.716 1.00 0.00 H new ATOM 528 N GLU A 38 -4.719 3.234 1.219 1.00 0.00 N ATOM 529 CA GLU A 38 -4.271 4.276 0.302 1.00 0.00 C ATOM 530 C GLU A 38 -2.748 4.308 0.215 1.00 0.00 C ATOM 531 O GLU A 38 -2.056 3.885 1.141 1.00 0.00 O ATOM 532 CB GLU A 38 -4.796 5.641 0.753 1.00 0.00 C ATOM 533 CG GLU A 38 -6.311 5.759 0.697 1.00 0.00 C ATOM 534 CD GLU A 38 -6.826 6.992 1.412 1.00 0.00 C ATOM 535 OE1 GLU A 38 -6.034 7.937 1.612 1.00 0.00 O ATOM 536 OE2 GLU A 38 -8.022 7.014 1.771 1.00 0.00 O ATOM 0 H GLU A 38 -4.963 3.568 2.151 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.668 4.049 -0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.463 5.830 1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.356 6.416 0.125 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.631 5.787 -0.344 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.758 4.871 1.144 1.00 0.00 H new ATOM 543 N CYS A 39 -2.233 4.812 -0.902 1.00 0.00 N ATOM 544 CA CYS A 39 -0.791 4.898 -1.109 1.00 0.00 C ATOM 545 C CYS A 39 -0.341 6.355 -1.215 1.00 0.00 C ATOM 546 O CYS A 39 -0.957 7.150 -1.925 1.00 0.00 O ATOM 547 CB CYS A 39 -0.389 4.138 -2.375 1.00 0.00 C ATOM 548 SG CYS A 39 -0.240 2.339 -2.147 1.00 0.00 S ATOM 0 H CYS A 39 -2.792 5.167 -1.678 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.299 4.445 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.126 4.335 -3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.564 4.528 -2.733 1.00 0.00 H new ATOM 553 N PRO A 40 0.745 6.728 -0.512 1.00 0.00 N ATOM 554 CA PRO A 40 1.268 8.098 -0.542 1.00 0.00 C ATOM 555 C PRO A 40 1.556 8.573 -1.961 1.00 0.00 C ATOM 556 O PRO A 40 1.384 7.825 -2.924 1.00 0.00 O ATOM 557 CB PRO A 40 2.567 8.007 0.263 1.00 0.00 C ATOM 558 CG PRO A 40 2.391 6.817 1.140 1.00 0.00 C ATOM 559 CD PRO A 40 1.547 5.850 0.360 1.00 0.00 C ATOM 0 HA PRO A 40 0.553 8.814 -0.138 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.430 7.891 -0.392 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.732 8.910 0.851 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.354 6.376 1.397 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.906 7.091 2.077 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.159 5.158 -0.219 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.916 5.248 1.014 1.00 0.00 H new ATOM 567 N SER A 41 1.997 9.820 -2.084 1.00 0.00 N ATOM 568 CA SER A 41 2.311 10.395 -3.388 1.00 0.00 C ATOM 569 C SER A 41 3.815 10.590 -3.548 1.00 0.00 C ATOM 570 O SER A 41 4.262 11.508 -4.235 1.00 0.00 O ATOM 571 CB SER A 41 1.589 11.731 -3.567 1.00 0.00 C ATOM 572 OG SER A 41 1.899 12.314 -4.821 1.00 0.00 O ATOM 0 H SER A 41 2.145 10.452 -1.297 1.00 0.00 H new ATOM 0 HA SER A 41 1.969 9.701 -4.156 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.512 11.579 -3.489 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.874 12.412 -2.765 1.00 0.00 H new ATOM 0 HG SER A 41 2.871 12.409 -4.906 1.00 0.00 H new ATOM 578 N TYR A 42 4.590 9.719 -2.911 1.00 0.00 N ATOM 579 CA TYR A 42 6.045 9.793 -2.984 1.00 0.00 C ATOM 580 C TYR A 42 6.681 8.498 -2.481 1.00 0.00 C ATOM 581 O TYR A 42 6.144 7.840 -1.590 1.00 0.00 O ATOM 582 CB TYR A 42 6.558 10.981 -2.167 1.00 0.00 C ATOM 583 CG TYR A 42 6.328 10.840 -0.679 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.202 11.388 -0.076 1.00 0.00 C ATOM 585 CD2 TYR A 42 7.236 10.160 0.122 1.00 0.00 C ATOM 586 CE1 TYR A 42 4.989 11.262 1.284 1.00 0.00 C ATOM 587 CE2 TYR A 42 7.030 10.029 1.482 1.00 0.00 C ATOM 588 CZ TYR A 42 5.905 10.581 2.058 1.00 0.00 C ATOM 589 OH TYR A 42 5.696 10.453 3.412 1.00 0.00 O ATOM 0 H TYR A 42 4.235 8.953 -2.338 1.00 0.00 H new ATOM 0 HA TYR A 42 6.326 9.932 -4.028 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.625 11.103 -2.351 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.068 11.890 -2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.482 11.921 -0.680 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.118 9.726 -0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.110 11.695 1.738 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.746 9.497 2.091 1.00 0.00 H new ATOM 0 HH TYR A 42 6.433 9.945 3.810 1.00 0.00 H new ATOM 599 N PRO A 43 7.837 8.115 -3.049 1.00 0.00 N ATOM 600 CA PRO A 43 8.543 6.893 -2.653 1.00 0.00 C ATOM 601 C PRO A 43 9.199 7.021 -1.283 1.00 0.00 C ATOM 602 O PRO A 43 9.582 8.114 -0.866 1.00 0.00 O ATOM 603 CB PRO A 43 9.605 6.731 -3.741 1.00 0.00 C ATOM 604 CG PRO A 43 9.861 8.116 -4.224 1.00 0.00 C ATOM 605 CD PRO A 43 8.547 8.841 -4.120 1.00 0.00 C ATOM 0 HA PRO A 43 7.868 6.041 -2.566 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.512 6.275 -3.345 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.252 6.089 -4.548 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.625 8.605 -3.620 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.223 8.110 -5.252 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.687 9.892 -3.868 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.996 8.810 -5.060 1.00 0.00 H new ATOM 613 N GLY A 44 9.326 5.896 -0.586 1.00 0.00 N ATOM 614 CA GLY A 44 9.936 5.904 0.730 1.00 0.00 C ATOM 615 C GLY A 44 11.368 6.401 0.703 1.00 0.00 C ATOM 616 O GLY A 44 11.875 6.795 -0.347 1.00 0.00 O ATOM 0 H GLY A 44 9.017 4.979 -0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.348 6.536 1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.912 4.896 1.144 1.00 0.00 H new ATOM 620 N ASN A 45 12.021 6.382 1.861 1.00 0.00 N ATOM 621 CA ASN A 45 13.404 6.834 1.966 1.00 0.00 C ATOM 622 C ASN A 45 13.530 8.297 1.555 1.00 0.00 C ATOM 623 O ASN A 45 13.940 8.605 0.435 1.00 0.00 O ATOM 624 CB ASN A 45 14.313 5.966 1.094 1.00 0.00 C ATOM 625 CG ASN A 45 14.523 4.582 1.675 1.00 0.00 C ATOM 626 OD1 ASN A 45 14.065 3.585 1.117 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.219 4.514 2.804 1.00 0.00 N ATOM 0 H ASN A 45 11.615 6.059 2.739 1.00 0.00 H new ATOM 0 HA ASN A 45 13.714 6.740 3.007 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.879 5.877 0.098 1.00 0.00 H new ATOM 0 HB3 ASN A 45 15.278 6.458 0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.392 3.610 3.243 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.580 5.366 3.232 1.00 0.00 H new ATOM 634 N GLY A 46 13.176 9.196 2.468 1.00 0.00 N ATOM 635 CA GLY A 46 13.257 10.616 2.181 1.00 0.00 C ATOM 636 C GLY A 46 12.060 11.383 2.706 1.00 0.00 C ATOM 637 O GLY A 46 11.128 10.741 3.234 1.00 0.00 O ATOM 638 OXT GLY A 46 12.054 12.627 2.590 1.00 0.00 O ATOM 0 H GLY A 46 12.835 8.966 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.167 11.022 2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.334 10.762 1.104 1.00 0.00 H new TER 642 GLY A 46