USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 MET CE :methyl -148:sc= -10.7! (180deg=-5.96!) USER MOD Set 1.2: A 16 THR OG1 : rot -164:sc= -3.85! USER MOD Set 1.3: A 29 SER OG : rot -44:sc= -3.42! USER MOD Single : A 1 MET CE :methyl -165:sc= -2.35 (180deg=-3.12!) USER MOD Single : A 1 MET N :NH3+ -160:sc= -0.2 (180deg=-0.814) USER MOD Single : A 2 HIS :FLIP no HD1:sc= -1.1 F(o=-2.3,f=-1.1) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -26:sc= -0.568! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -129:sc= -0.342 (180deg=-1.29) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 100:sc= 0.0742 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= -0.217 (180deg=-0.649) USER MOD Single : A 31 HIS : no HD1:sc= -13! C(o=-13!,f=-13!) USER MOD Single : A 36 SER OG : rot -62:sc= -2.21! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.171 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.059) USER MOD Single : A 47 THR OG1 : rot -54:sc= 0.0968 USER MOD Single : A 49 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.138) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.552 K(o=-0.55,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.701 0.227 -11.497 1.00 0.00 N ATOM 2 CA MET A 1 15.374 -0.652 -10.344 1.00 0.00 C ATOM 3 C MET A 1 13.999 -0.322 -9.773 1.00 0.00 C ATOM 4 O MET A 1 13.609 0.843 -9.702 1.00 0.00 O ATOM 5 CB MET A 1 16.449 -0.466 -9.272 1.00 0.00 C ATOM 6 CG MET A 1 17.866 -0.635 -9.796 1.00 0.00 C ATOM 7 SD MET A 1 18.223 -2.327 -10.308 1.00 0.00 S ATOM 8 CE MET A 1 17.105 -3.244 -9.252 1.00 0.00 C ATOM 0 H1 MET A 1 16.450 -0.214 -12.069 1.00 0.00 H new ATOM 0 H2 MET A 1 14.852 0.362 -12.083 1.00 0.00 H new ATOM 0 H3 MET A 1 16.030 1.150 -11.148 1.00 0.00 H new ATOM 0 HA MET A 1 15.350 -1.689 -10.678 1.00 0.00 H new ATOM 0 HB2 MET A 1 16.348 0.528 -8.836 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.279 -1.184 -8.470 1.00 0.00 H new ATOM 0 HG2 MET A 1 18.018 0.036 -10.642 1.00 0.00 H new ATOM 0 HG3 MET A 1 18.573 -0.337 -9.022 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.387 -4.297 -9.251 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.161 -2.853 -8.236 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.086 -3.141 -9.625 1.00 0.00 H new ATOM 20 N HIS A 2 13.269 -1.355 -9.365 1.00 0.00 N ATOM 21 CA HIS A 2 11.937 -1.172 -8.799 1.00 0.00 C ATOM 22 C HIS A 2 10.939 -0.757 -9.871 1.00 0.00 C ATOM 23 O HIS A 2 11.278 -0.660 -11.050 1.00 0.00 O ATOM 24 CB HIS A 2 11.973 -0.126 -7.685 1.00 0.00 C ATOM 25 CG HIS A 2 12.967 -0.435 -6.608 1.00 0.00 C ATOM 26 ND1 HIS A 2 14.175 -1.043 -6.666 1.00 0.00 N flip ATOM 27 CD2 HIS A 2 12.765 -0.116 -5.282 1.00 0.00 C flip ATOM 28 CE1 HIS A 2 14.676 -1.078 -5.388 1.00 0.00 C flip ATOM 29 NE2 HIS A 2 13.806 -0.511 -4.572 1.00 0.00 N flip ATOM 0 H HIS A 2 13.577 -2.326 -9.416 1.00 0.00 H new ATOM 0 HA HIS A 2 11.615 -2.126 -8.382 1.00 0.00 H new ATOM 0 HB2 HIS A 2 12.208 0.846 -8.118 1.00 0.00 H new ATOM 0 HB3 HIS A 2 10.981 -0.045 -7.241 1.00 0.00 H new ATOM 0 HD2 HIS A 2 11.891 0.380 -4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 2 15.627 -1.500 -5.097 1.00 0.00 H new ATOM 0 HE2 HIS A 2 13.919 -0.397 -3.565 1.00 0.00 H new ATOM 38 N LEU A 3 9.705 -0.525 -9.445 1.00 0.00 N ATOM 39 CA LEU A 3 8.633 -0.125 -10.350 1.00 0.00 C ATOM 40 C LEU A 3 8.212 -1.288 -11.243 1.00 0.00 C ATOM 41 O LEU A 3 8.968 -1.729 -12.107 1.00 0.00 O ATOM 42 CB LEU A 3 9.059 1.074 -11.204 1.00 0.00 C ATOM 43 CG LEU A 3 8.433 1.137 -12.597 1.00 0.00 C ATOM 44 CD1 LEU A 3 8.282 2.580 -13.038 1.00 0.00 C ATOM 45 CD2 LEU A 3 9.273 0.357 -13.597 1.00 0.00 C ATOM 0 H LEU A 3 9.419 -0.608 -8.470 1.00 0.00 H new ATOM 0 HA LEU A 3 7.777 0.170 -9.743 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.807 1.989 -10.668 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.144 1.056 -11.311 1.00 0.00 H new ATOM 0 HG LEU A 3 7.444 0.681 -12.555 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.835 2.612 -14.032 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.640 3.110 -12.334 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.262 3.056 -13.065 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.811 0.414 -14.583 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.275 0.783 -13.641 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.335 -0.686 -13.285 1.00 0.00 H new ATOM 57 N MET A 4 7.000 -1.782 -11.017 1.00 0.00 N ATOM 58 CA MET A 4 6.467 -2.893 -11.782 1.00 0.00 C ATOM 59 C MET A 4 5.295 -2.438 -12.647 1.00 0.00 C ATOM 60 O MET A 4 4.522 -1.563 -12.253 1.00 0.00 O ATOM 61 CB MET A 4 6.030 -3.997 -10.820 1.00 0.00 C ATOM 62 CG MET A 4 4.892 -4.855 -11.333 1.00 0.00 C ATOM 63 SD MET A 4 3.285 -4.056 -11.163 1.00 0.00 S ATOM 64 CE MET A 4 3.427 -3.371 -9.514 1.00 0.00 C ATOM 0 H MET A 4 6.366 -1.424 -10.303 1.00 0.00 H new ATOM 0 HA MET A 4 7.240 -3.278 -12.447 1.00 0.00 H new ATOM 0 HB2 MET A 4 6.886 -4.638 -10.608 1.00 0.00 H new ATOM 0 HB3 MET A 4 5.730 -3.543 -9.876 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.066 -5.092 -12.383 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.882 -5.800 -10.790 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.446 -3.361 -9.039 1.00 0.00 H new ATOM 0 HE2 MET A 4 4.110 -3.982 -8.924 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.811 -2.353 -9.575 1.00 0.00 H new ATOM 74 N TYR A 5 5.172 -3.042 -13.825 1.00 0.00 N ATOM 75 CA TYR A 5 4.101 -2.715 -14.760 1.00 0.00 C ATOM 76 C TYR A 5 3.284 -3.960 -15.097 1.00 0.00 C ATOM 77 O TYR A 5 3.770 -4.868 -15.768 1.00 0.00 O ATOM 78 CB TYR A 5 4.693 -2.104 -16.038 1.00 0.00 C ATOM 79 CG TYR A 5 5.000 -3.107 -17.133 1.00 0.00 C ATOM 80 CD1 TYR A 5 3.994 -3.614 -17.953 1.00 0.00 C ATOM 81 CD2 TYR A 5 6.301 -3.543 -17.350 1.00 0.00 C ATOM 82 CE1 TYR A 5 4.279 -4.526 -18.950 1.00 0.00 C ATOM 83 CE2 TYR A 5 6.592 -4.453 -18.348 1.00 0.00 C ATOM 84 CZ TYR A 5 5.578 -4.941 -19.145 1.00 0.00 C ATOM 85 OH TYR A 5 5.866 -5.848 -20.139 1.00 0.00 O ATOM 0 H TYR A 5 5.808 -3.767 -14.157 1.00 0.00 H new ATOM 0 HA TYR A 5 3.438 -1.987 -14.292 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.995 -1.363 -16.428 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.610 -1.574 -15.781 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.975 -3.288 -17.806 1.00 0.00 H new ATOM 0 HD2 TYR A 5 7.099 -3.164 -16.728 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.487 -4.912 -19.574 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.609 -4.781 -18.503 1.00 0.00 H new ATOM 0 HH TYR A 5 6.828 -6.034 -20.143 1.00 0.00 H new ATOM 95 N THR A 6 2.045 -4.014 -14.619 1.00 0.00 N ATOM 96 CA THR A 6 1.202 -5.173 -14.896 1.00 0.00 C ATOM 97 C THR A 6 -0.273 -4.908 -14.679 1.00 0.00 C ATOM 98 O THR A 6 -0.682 -4.570 -13.587 1.00 0.00 O ATOM 99 CB THR A 6 1.581 -6.363 -14.025 1.00 0.00 C ATOM 100 OG1 THR A 6 2.074 -5.945 -12.745 1.00 0.00 O ATOM 101 CG2 THR A 6 2.640 -7.208 -14.705 1.00 0.00 C ATOM 0 H THR A 6 1.609 -3.287 -14.051 1.00 0.00 H new ATOM 0 HA THR A 6 1.374 -5.391 -15.950 1.00 0.00 H new ATOM 0 HB THR A 6 0.675 -6.952 -13.879 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.452 -5.044 -12.819 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.897 -8.053 -14.066 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.256 -7.576 -15.657 1.00 0.00 H new ATOM 0 HG23 THR A 6 3.530 -6.603 -14.882 1.00 0.00 H new ATOM 109 N LEU A 7 -1.063 -5.105 -15.726 1.00 0.00 N ATOM 110 CA LEU A 7 -2.505 -4.916 -15.660 1.00 0.00 C ATOM 111 C LEU A 7 -3.232 -6.227 -15.938 1.00 0.00 C ATOM 112 O LEU A 7 -4.443 -6.331 -15.745 1.00 0.00 O ATOM 113 CB LEU A 7 -2.958 -3.851 -16.657 1.00 0.00 C ATOM 114 CG LEU A 7 -2.423 -2.444 -16.389 1.00 0.00 C ATOM 115 CD1 LEU A 7 -2.217 -1.667 -17.678 1.00 0.00 C ATOM 116 CD2 LEU A 7 -3.378 -1.704 -15.488 1.00 0.00 C ATOM 0 H LEU A 7 -0.723 -5.399 -16.642 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.753 -4.581 -14.653 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.649 -4.156 -17.657 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.047 -3.815 -16.657 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.453 -2.538 -15.902 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.836 -0.672 -17.446 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.500 -2.192 -18.309 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.167 -1.578 -18.205 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.996 -0.701 -15.298 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.353 -1.635 -15.970 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.477 -2.240 -14.544 1.00 0.00 H new ATOM 128 N GLY A 8 -2.474 -7.225 -16.392 1.00 0.00 N ATOM 129 CA GLY A 8 -3.034 -8.526 -16.693 1.00 0.00 C ATOM 130 C GLY A 8 -4.476 -8.466 -17.155 1.00 0.00 C ATOM 131 O GLY A 8 -4.746 -8.395 -18.354 1.00 0.00 O ATOM 0 H GLY A 8 -1.470 -7.149 -16.557 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.432 -9.003 -17.466 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.970 -9.155 -15.805 1.00 0.00 H new ATOM 135 N PRO A 9 -5.431 -8.501 -16.216 1.00 0.00 N ATOM 136 CA PRO A 9 -6.865 -8.457 -16.530 1.00 0.00 C ATOM 137 C PRO A 9 -7.266 -7.197 -17.288 1.00 0.00 C ATOM 138 O PRO A 9 -8.282 -7.180 -17.985 1.00 0.00 O ATOM 139 CB PRO A 9 -7.537 -8.483 -15.150 1.00 0.00 C ATOM 140 CG PRO A 9 -6.472 -8.056 -14.200 1.00 0.00 C ATOM 141 CD PRO A 9 -5.193 -8.593 -14.769 1.00 0.00 C ATOM 0 HA PRO A 9 -7.156 -9.282 -17.181 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.393 -7.809 -15.114 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.906 -9.480 -14.908 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.437 -6.970 -14.111 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.655 -8.452 -13.201 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.331 -8.002 -14.460 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.006 -9.619 -14.452 1.00 0.00 H new ATOM 149 N ASP A 10 -6.475 -6.139 -17.146 1.00 0.00 N ATOM 150 CA ASP A 10 -6.767 -4.876 -17.816 1.00 0.00 C ATOM 151 C ASP A 10 -5.916 -4.701 -19.071 1.00 0.00 C ATOM 152 O ASP A 10 -6.430 -4.361 -20.136 1.00 0.00 O ATOM 153 CB ASP A 10 -6.545 -3.695 -16.866 1.00 0.00 C ATOM 154 CG ASP A 10 -6.331 -4.131 -15.428 1.00 0.00 C ATOM 155 OD1 ASP A 10 -7.280 -4.676 -14.825 1.00 0.00 O ATOM 156 OD2 ASP A 10 -5.216 -3.926 -14.905 1.00 0.00 O ATOM 0 H ASP A 10 -5.630 -6.130 -16.575 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.815 -4.899 -18.115 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.679 -3.123 -17.200 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.406 -3.028 -16.915 1.00 0.00 H new ATOM 161 N GLY A 11 -4.612 -4.929 -18.939 1.00 0.00 N ATOM 162 CA GLY A 11 -3.716 -4.783 -20.074 1.00 0.00 C ATOM 163 C GLY A 11 -2.296 -5.211 -19.753 1.00 0.00 C ATOM 164 O GLY A 11 -1.933 -6.373 -19.931 1.00 0.00 O ATOM 0 H GLY A 11 -4.160 -5.211 -18.069 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.091 -5.377 -20.908 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.714 -3.743 -20.399 1.00 0.00 H new ATOM 168 N LYS A 12 -1.504 -4.269 -19.253 1.00 0.00 N ATOM 169 CA LYS A 12 -0.130 -4.540 -18.873 1.00 0.00 C ATOM 170 C LYS A 12 0.640 -3.260 -18.566 1.00 0.00 C ATOM 171 O LYS A 12 1.305 -2.711 -19.443 1.00 0.00 O ATOM 172 CB LYS A 12 0.585 -5.327 -19.973 1.00 0.00 C ATOM 173 CG LYS A 12 1.286 -6.577 -19.467 1.00 0.00 C ATOM 174 CD LYS A 12 0.440 -7.820 -19.692 1.00 0.00 C ATOM 175 CE LYS A 12 1.303 -9.063 -19.836 1.00 0.00 C ATOM 176 NZ LYS A 12 0.497 -10.312 -19.754 1.00 0.00 N ATOM 0 H LYS A 12 -1.797 -3.304 -19.102 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.160 -5.138 -17.962 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.140 -5.610 -20.736 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.317 -4.679 -20.455 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.243 -6.690 -19.976 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.501 -6.470 -18.404 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.249 -7.949 -18.857 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.167 -7.691 -20.588 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.828 -9.032 -20.791 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.063 -9.070 -19.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.123 -11.136 -19.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.016 -10.355 -18.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.212 -10.318 -20.515 1.00 0.00 H new ATOM 190 N ARG A 13 0.578 -2.795 -17.309 1.00 0.00 N ATOM 191 CA ARG A 13 1.315 -1.591 -16.929 1.00 0.00 C ATOM 192 C ARG A 13 0.958 -1.020 -15.550 1.00 0.00 C ATOM 193 O ARG A 13 1.305 0.127 -15.267 1.00 0.00 O ATOM 194 CB ARG A 13 1.139 -0.497 -17.972 1.00 0.00 C ATOM 195 CG ARG A 13 2.294 -0.402 -18.956 1.00 0.00 C ATOM 196 CD ARG A 13 3.267 0.697 -18.565 1.00 0.00 C ATOM 197 NE ARG A 13 3.667 1.508 -19.711 1.00 0.00 N ATOM 198 CZ ARG A 13 2.875 2.404 -20.293 1.00 0.00 C ATOM 199 NH1 ARG A 13 1.645 2.600 -19.838 1.00 0.00 N ATOM 200 NH2 ARG A 13 3.314 3.105 -21.329 1.00 0.00 N ATOM 0 H ARG A 13 0.038 -3.225 -16.558 1.00 0.00 H new ATOM 0 HA ARG A 13 2.354 -1.917 -16.872 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.217 -0.678 -18.524 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.025 0.461 -17.465 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.818 -1.357 -18.997 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.907 -0.208 -19.956 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.807 1.336 -17.811 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.152 0.252 -18.109 1.00 0.00 H new ATOM 0 HE ARG A 13 4.607 1.380 -20.086 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.305 2.063 -19.040 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.039 3.288 -20.286 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.260 2.957 -21.681 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.706 3.792 -21.775 1.00 0.00 H new ATOM 214 N ILE A 14 0.313 -1.784 -14.669 1.00 0.00 N ATOM 215 CA ILE A 14 0.016 -1.252 -13.348 1.00 0.00 C ATOM 216 C ILE A 14 1.324 -0.898 -12.655 1.00 0.00 C ATOM 217 O ILE A 14 2.111 -1.783 -12.317 1.00 0.00 O ATOM 218 CB ILE A 14 -0.786 -2.237 -12.471 1.00 0.00 C ATOM 219 CG1 ILE A 14 -2.101 -2.603 -13.158 1.00 0.00 C ATOM 220 CG2 ILE A 14 -1.063 -1.639 -11.099 1.00 0.00 C ATOM 221 CD1 ILE A 14 -2.932 -3.601 -12.382 1.00 0.00 C ATOM 0 H ILE A 14 -0.003 -2.739 -14.840 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.608 -0.368 -13.480 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.190 -3.140 -12.338 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.686 -1.696 -13.311 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.884 -3.012 -14.145 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.629 -2.351 -10.499 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.119 -1.416 -10.602 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.639 -0.721 -11.212 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.850 -3.814 -12.929 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.365 -4.523 -12.252 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.180 -3.186 -11.405 1.00 0.00 H new ATOM 233 N TYR A 15 1.563 0.401 -12.487 1.00 0.00 N ATOM 234 CA TYR A 15 2.792 0.892 -11.870 1.00 0.00 C ATOM 235 C TYR A 15 2.761 0.737 -10.355 1.00 0.00 C ATOM 236 O TYR A 15 1.840 1.210 -9.689 1.00 0.00 O ATOM 237 CB TYR A 15 3.011 2.361 -12.234 1.00 0.00 C ATOM 238 CG TYR A 15 3.504 2.570 -13.648 1.00 0.00 C ATOM 239 CD1 TYR A 15 4.521 1.782 -14.174 1.00 0.00 C ATOM 240 CD2 TYR A 15 2.952 3.556 -14.458 1.00 0.00 C ATOM 241 CE1 TYR A 15 4.973 1.971 -15.467 1.00 0.00 C ATOM 242 CE2 TYR A 15 3.400 3.750 -15.751 1.00 0.00 C ATOM 243 CZ TYR A 15 4.410 2.955 -16.251 1.00 0.00 C ATOM 244 OH TYR A 15 4.859 3.147 -17.538 1.00 0.00 O ATOM 0 H TYR A 15 0.916 1.137 -12.772 1.00 0.00 H new ATOM 0 HA TYR A 15 3.617 0.292 -12.253 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.074 2.902 -12.102 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.731 2.795 -11.540 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.965 1.010 -13.563 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.160 4.180 -14.071 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.764 1.350 -15.861 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.961 4.521 -16.367 1.00 0.00 H new ATOM 0 HH TYR A 15 4.357 3.878 -17.954 1.00 0.00 H new ATOM 254 N THR A 16 3.776 0.076 -9.813 1.00 0.00 N ATOM 255 CA THR A 16 3.857 -0.128 -8.372 1.00 0.00 C ATOM 256 C THR A 16 5.225 -0.656 -7.953 1.00 0.00 C ATOM 257 O THR A 16 6.157 -0.692 -8.752 1.00 0.00 O ATOM 258 CB THR A 16 2.770 -1.103 -7.895 1.00 0.00 C ATOM 259 OG1 THR A 16 1.838 -1.389 -8.946 1.00 0.00 O ATOM 260 CG2 THR A 16 2.007 -0.520 -6.717 1.00 0.00 C ATOM 0 H THR A 16 4.549 -0.325 -10.344 1.00 0.00 H new ATOM 0 HA THR A 16 3.702 0.845 -7.905 1.00 0.00 H new ATOM 0 HB THR A 16 3.270 -2.023 -7.593 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.029 -1.790 -8.566 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.242 -1.226 -6.394 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.697 -0.331 -5.894 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.535 0.416 -7.017 1.00 0.00 H new ATOM 268 N LEU A 17 5.337 -1.056 -6.692 1.00 0.00 N ATOM 269 CA LEU A 17 6.593 -1.577 -6.162 1.00 0.00 C ATOM 270 C LEU A 17 7.770 -0.693 -6.564 1.00 0.00 C ATOM 271 O LEU A 17 8.647 -1.116 -7.316 1.00 0.00 O ATOM 272 CB LEU A 17 6.831 -3.006 -6.656 1.00 0.00 C ATOM 273 CG LEU A 17 8.248 -3.536 -6.431 1.00 0.00 C ATOM 274 CD1 LEU A 17 8.850 -2.930 -5.174 1.00 0.00 C ATOM 275 CD2 LEU A 17 8.243 -5.055 -6.342 1.00 0.00 C ATOM 0 H LEU A 17 4.573 -1.030 -6.016 1.00 0.00 H new ATOM 0 HA LEU A 17 6.517 -1.580 -5.075 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.126 -3.670 -6.156 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.607 -3.049 -7.722 1.00 0.00 H new ATOM 0 HG LEU A 17 8.863 -3.244 -7.282 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.858 -3.318 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.890 -1.846 -5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.234 -3.191 -4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.260 -5.413 -6.182 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.612 -5.369 -5.510 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.853 -5.473 -7.270 1.00 0.00 H new ATOM 287 N LYS A 18 7.788 0.535 -6.054 1.00 0.00 N ATOM 288 CA LYS A 18 8.866 1.471 -6.358 1.00 0.00 C ATOM 289 C LYS A 18 9.728 1.726 -5.126 1.00 0.00 C ATOM 290 O LYS A 18 10.559 2.634 -5.112 1.00 0.00 O ATOM 291 CB LYS A 18 8.302 2.793 -6.884 1.00 0.00 C ATOM 292 CG LYS A 18 7.209 3.386 -6.011 1.00 0.00 C ATOM 293 CD LYS A 18 5.925 3.598 -6.797 1.00 0.00 C ATOM 294 CE LYS A 18 5.036 2.367 -6.754 1.00 0.00 C ATOM 295 NZ LYS A 18 4.653 2.009 -5.362 1.00 0.00 N ATOM 0 H LYS A 18 7.071 0.905 -5.430 1.00 0.00 H new ATOM 0 HA LYS A 18 9.489 1.023 -7.132 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.115 3.514 -6.972 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.906 2.635 -7.887 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.016 2.724 -5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.546 4.337 -5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.385 4.453 -6.390 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.166 3.838 -7.833 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.137 2.548 -7.343 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.556 1.527 -7.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.855 1.003 -5.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.198 2.588 -4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.637 2.185 -5.225 1.00 0.00 H new ATOM 309 N LYS A 19 9.525 0.914 -4.093 1.00 0.00 N ATOM 310 CA LYS A 19 10.283 1.045 -2.854 1.00 0.00 C ATOM 311 C LYS A 19 9.754 0.077 -1.800 1.00 0.00 C ATOM 312 O LYS A 19 10.529 -0.623 -1.154 1.00 0.00 O ATOM 313 CB LYS A 19 10.217 2.495 -2.336 1.00 0.00 C ATOM 314 CG LYS A 19 9.624 2.642 -0.941 1.00 0.00 C ATOM 315 CD LYS A 19 10.517 1.995 0.104 1.00 0.00 C ATOM 316 CE LYS A 19 11.374 3.028 0.806 1.00 0.00 C ATOM 317 NZ LYS A 19 12.654 2.450 1.298 1.00 0.00 N ATOM 0 H LYS A 19 8.841 0.157 -4.090 1.00 0.00 H new ATOM 0 HA LYS A 19 11.325 0.797 -3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.224 2.913 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.626 3.090 -3.033 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.493 3.699 -0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.635 2.184 -0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.903 1.469 0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.156 1.250 -0.370 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.587 3.849 0.121 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.820 3.449 1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.210 3.190 1.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.453 1.684 1.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.195 2.071 0.495 1.00 0.00 H new ATOM 331 N VAL A 20 8.428 0.082 -1.634 1.00 0.00 N ATOM 332 CA VAL A 20 7.733 -0.759 -0.656 1.00 0.00 C ATOM 333 C VAL A 20 6.664 0.059 0.052 1.00 0.00 C ATOM 334 O VAL A 20 5.471 -0.231 -0.044 1.00 0.00 O ATOM 335 CB VAL A 20 8.688 -1.349 0.410 1.00 0.00 C ATOM 336 CG1 VAL A 20 7.945 -1.669 1.700 1.00 0.00 C ATOM 337 CG2 VAL A 20 9.383 -2.596 -0.118 1.00 0.00 C ATOM 0 H VAL A 20 7.802 0.675 -2.179 1.00 0.00 H new ATOM 0 HA VAL A 20 7.292 -1.589 -1.209 1.00 0.00 H new ATOM 0 HB VAL A 20 9.443 -0.594 0.629 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.643 -2.082 2.429 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.500 -0.758 2.099 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.160 -2.397 1.497 1.00 0.00 H new ATOM 0 HG21 VAL A 20 10.049 -2.993 0.648 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.636 -3.347 -0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.962 -2.342 -1.006 1.00 0.00 H new ATOM 347 N THR A 21 7.111 1.077 0.777 1.00 0.00 N ATOM 348 CA THR A 21 6.208 1.935 1.520 1.00 0.00 C ATOM 349 C THR A 21 5.722 3.103 0.670 1.00 0.00 C ATOM 350 O THR A 21 6.358 4.157 0.629 1.00 0.00 O ATOM 351 CB THR A 21 6.875 2.487 2.793 1.00 0.00 C ATOM 352 OG1 THR A 21 7.267 1.431 3.678 1.00 0.00 O ATOM 353 CG2 THR A 21 5.928 3.415 3.539 1.00 0.00 C ATOM 0 H THR A 21 8.096 1.326 0.864 1.00 0.00 H new ATOM 0 HA THR A 21 5.355 1.318 1.801 1.00 0.00 H new ATOM 0 HB THR A 21 7.761 3.037 2.475 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.689 1.813 4.476 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.420 3.793 4.435 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.655 4.251 2.895 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.030 2.867 3.823 1.00 0.00 H new ATOM 361 N GLU A 22 4.593 2.915 -0.005 1.00 0.00 N ATOM 362 CA GLU A 22 4.032 3.965 -0.847 1.00 0.00 C ATOM 363 C GLU A 22 2.588 3.658 -1.231 1.00 0.00 C ATOM 364 O GLU A 22 2.093 4.137 -2.252 1.00 0.00 O ATOM 365 CB GLU A 22 4.880 4.149 -2.105 1.00 0.00 C ATOM 366 CG GLU A 22 5.672 5.447 -2.117 1.00 0.00 C ATOM 367 CD GLU A 22 6.146 5.828 -3.504 1.00 0.00 C ATOM 368 OE1 GLU A 22 5.955 5.022 -4.438 1.00 0.00 O ATOM 369 OE2 GLU A 22 6.707 6.934 -3.658 1.00 0.00 O ATOM 0 H GLU A 22 4.051 2.051 0.014 1.00 0.00 H new ATOM 0 HA GLU A 22 4.040 4.891 -0.272 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.570 3.310 -2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.230 4.121 -2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.053 6.249 -1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.534 5.348 -1.457 1.00 0.00 H new ATOM 376 N SER A 23 1.911 2.867 -0.404 1.00 0.00 N ATOM 377 CA SER A 23 0.519 2.512 -0.658 1.00 0.00 C ATOM 378 C SER A 23 -0.409 3.598 -0.120 1.00 0.00 C ATOM 379 O SER A 23 -0.141 4.186 0.928 1.00 0.00 O ATOM 380 CB SER A 23 0.184 1.165 -0.011 1.00 0.00 C ATOM 381 OG SER A 23 1.070 0.877 1.057 1.00 0.00 O ATOM 0 H SER A 23 2.303 2.461 0.446 1.00 0.00 H new ATOM 0 HA SER A 23 0.374 2.427 -1.735 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.842 1.180 0.358 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.242 0.374 -0.759 1.00 0.00 H new ATOM 0 HG SER A 23 0.636 1.092 1.909 1.00 0.00 H new ATOM 387 N GLY A 24 -1.497 3.865 -0.838 1.00 0.00 N ATOM 388 CA GLY A 24 -2.432 4.888 -0.397 1.00 0.00 C ATOM 389 C GLY A 24 -3.776 4.307 -0.013 1.00 0.00 C ATOM 390 O GLY A 24 -4.627 4.084 -0.874 1.00 0.00 O ATOM 0 H GLY A 24 -1.747 3.397 -1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.011 5.419 0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.569 5.620 -1.193 1.00 0.00 H new ATOM 394 N GLU A 25 -3.968 4.039 1.278 1.00 0.00 N ATOM 395 CA GLU A 25 -5.220 3.458 1.748 1.00 0.00 C ATOM 396 C GLU A 25 -5.686 2.403 0.755 1.00 0.00 C ATOM 397 O GLU A 25 -6.883 2.179 0.573 1.00 0.00 O ATOM 398 CB GLU A 25 -6.288 4.541 1.913 1.00 0.00 C ATOM 399 CG GLU A 25 -7.559 4.041 2.578 1.00 0.00 C ATOM 400 CD GLU A 25 -8.417 5.171 3.116 1.00 0.00 C ATOM 401 OE1 GLU A 25 -7.888 6.291 3.279 1.00 0.00 O ATOM 402 OE2 GLU A 25 -9.616 4.936 3.373 1.00 0.00 O ATOM 0 H GLU A 25 -3.279 4.214 2.009 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.057 2.994 2.721 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.876 5.360 2.503 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.536 4.948 0.933 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.137 3.461 1.859 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.297 3.368 3.394 1.00 0.00 H new ATOM 409 N ILE A 26 -4.713 1.777 0.103 1.00 0.00 N ATOM 410 CA ILE A 26 -4.975 0.758 -0.896 1.00 0.00 C ATOM 411 C ILE A 26 -4.760 -0.641 -0.335 1.00 0.00 C ATOM 412 O ILE A 26 -4.003 -0.831 0.616 1.00 0.00 O ATOM 413 CB ILE A 26 -4.041 0.953 -2.113 1.00 0.00 C ATOM 414 CG1 ILE A 26 -4.694 0.392 -3.386 1.00 0.00 C ATOM 415 CG2 ILE A 26 -2.681 0.316 -1.847 1.00 0.00 C ATOM 416 CD1 ILE A 26 -3.785 -0.449 -4.270 1.00 0.00 C ATOM 0 H ILE A 26 -3.722 1.964 0.255 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.017 0.860 -1.200 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.880 2.020 -2.269 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.553 -0.214 -3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.076 1.225 -3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.035 0.462 -2.713 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.226 0.781 -0.973 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.808 -0.751 -1.665 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.343 -0.796 -5.140 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.938 0.153 -4.598 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.422 -1.308 -3.706 1.00 0.00 H new ATOM 428 N THR A 27 -5.392 -1.620 -0.959 1.00 0.00 N ATOM 429 CA THR A 27 -5.230 -3.003 -0.554 1.00 0.00 C ATOM 430 C THR A 27 -3.992 -3.585 -1.232 1.00 0.00 C ATOM 431 O THR A 27 -3.498 -4.640 -0.839 1.00 0.00 O ATOM 432 CB THR A 27 -6.463 -3.844 -0.925 1.00 0.00 C ATOM 433 OG1 THR A 27 -7.554 -3.593 -0.031 1.00 0.00 O ATOM 434 CG2 THR A 27 -6.146 -5.332 -0.896 1.00 0.00 C ATOM 0 H THR A 27 -6.022 -1.481 -1.749 1.00 0.00 H new ATOM 0 HA THR A 27 -5.115 -3.032 0.530 1.00 0.00 H new ATOM 0 HB THR A 27 -6.747 -3.552 -1.936 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.324 -4.140 -0.293 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.038 -5.899 -1.163 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.351 -5.549 -1.610 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.822 -5.615 0.105 1.00 0.00 H new ATOM 442 N LYS A 28 -3.510 -2.860 -2.253 1.00 0.00 N ATOM 443 CA LYS A 28 -2.326 -3.230 -3.033 1.00 0.00 C ATOM 444 C LYS A 28 -2.598 -3.064 -4.523 1.00 0.00 C ATOM 445 O LYS A 28 -3.487 -3.713 -5.074 1.00 0.00 O ATOM 446 CB LYS A 28 -1.882 -4.668 -2.759 1.00 0.00 C ATOM 447 CG LYS A 28 -2.935 -5.709 -3.099 1.00 0.00 C ATOM 448 CD LYS A 28 -2.454 -6.648 -4.193 1.00 0.00 C ATOM 449 CE LYS A 28 -1.602 -7.772 -3.626 1.00 0.00 C ATOM 450 NZ LYS A 28 -1.324 -8.825 -4.641 1.00 0.00 N ATOM 0 H LYS A 28 -3.940 -1.988 -2.562 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.522 -2.562 -2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.980 -4.876 -3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.617 -4.763 -1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.182 -6.284 -2.206 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.850 -5.212 -3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.312 -7.069 -4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.876 -6.087 -4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.660 -7.364 -3.259 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.111 -8.217 -2.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.233 -9.747 -4.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.106 -8.863 -5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.439 -8.602 -5.139 1.00 0.00 H new ATOM 464 N SER A 29 -1.825 -2.194 -5.174 1.00 0.00 N ATOM 465 CA SER A 29 -1.987 -1.963 -6.604 1.00 0.00 C ATOM 466 C SER A 29 -2.206 -3.293 -7.311 1.00 0.00 C ATOM 467 O SER A 29 -2.009 -4.353 -6.717 1.00 0.00 O ATOM 468 CB SER A 29 -0.754 -1.269 -7.176 1.00 0.00 C ATOM 469 OG SER A 29 0.242 -2.214 -7.516 1.00 0.00 O ATOM 0 H SER A 29 -1.087 -1.643 -4.735 1.00 0.00 H new ATOM 0 HA SER A 29 -2.852 -1.319 -6.762 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.032 -0.693 -8.059 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.358 -0.563 -6.447 1.00 0.00 H new ATOM 0 HG SER A 29 0.324 -2.876 -6.798 1.00 0.00 H new ATOM 475 N ALA A 30 -2.618 -3.253 -8.571 1.00 0.00 N ATOM 476 CA ALA A 30 -2.858 -4.488 -9.296 1.00 0.00 C ATOM 477 C ALA A 30 -3.687 -5.419 -8.437 1.00 0.00 C ATOM 478 O ALA A 30 -3.208 -6.472 -8.019 1.00 0.00 O ATOM 479 CB ALA A 30 -1.559 -5.170 -9.662 1.00 0.00 C ATOM 0 H ALA A 30 -2.789 -2.398 -9.101 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.390 -4.248 -10.216 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.772 -6.092 -10.204 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.965 -4.508 -10.292 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.002 -5.403 -8.754 1.00 0.00 H new ATOM 485 N HIS A 31 -4.917 -4.999 -8.161 1.00 0.00 N ATOM 486 CA HIS A 31 -5.843 -5.756 -7.325 1.00 0.00 C ATOM 487 C HIS A 31 -5.404 -7.206 -7.133 1.00 0.00 C ATOM 488 O HIS A 31 -5.037 -7.889 -8.089 1.00 0.00 O ATOM 489 CB HIS A 31 -7.238 -5.737 -7.936 1.00 0.00 C ATOM 490 CG HIS A 31 -7.624 -4.434 -8.563 1.00 0.00 C ATOM 491 ND1 HIS A 31 -8.545 -3.575 -8.005 1.00 0.00 N ATOM 492 CD2 HIS A 31 -7.231 -3.860 -9.724 1.00 0.00 C ATOM 493 CE1 HIS A 31 -8.706 -2.529 -8.796 1.00 0.00 C ATOM 494 NE2 HIS A 31 -7.919 -2.679 -9.846 1.00 0.00 N ATOM 0 H HIS A 31 -5.301 -4.122 -8.512 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.850 -5.274 -6.347 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.301 -6.521 -8.690 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.964 -5.982 -7.160 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.511 -4.257 -10.424 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.367 -1.695 -8.615 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.836 -2.023 -10.622 1.00 0.00 H new ATOM 503 N PRO A 32 -5.450 -7.695 -5.885 1.00 0.00 N ATOM 504 CA PRO A 32 -5.072 -9.063 -5.555 1.00 0.00 C ATOM 505 C PRO A 32 -6.210 -10.044 -5.807 1.00 0.00 C ATOM 506 O PRO A 32 -5.994 -11.153 -6.295 1.00 0.00 O ATOM 507 CB PRO A 32 -4.754 -8.978 -4.066 1.00 0.00 C ATOM 508 CG PRO A 32 -5.639 -7.892 -3.548 1.00 0.00 C ATOM 509 CD PRO A 32 -5.895 -6.946 -4.698 1.00 0.00 C ATOM 0 HA PRO A 32 -4.243 -9.427 -6.162 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.954 -9.925 -3.564 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.702 -8.745 -3.899 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.575 -8.304 -3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.164 -7.370 -2.718 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -6.950 -6.679 -4.767 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.338 -6.016 -4.581 1.00 0.00 H new ATOM 517 N ALA A 33 -7.423 -9.619 -5.475 1.00 0.00 N ATOM 518 CA ALA A 33 -8.604 -10.449 -5.666 1.00 0.00 C ATOM 519 C ALA A 33 -9.745 -9.994 -4.763 1.00 0.00 C ATOM 520 O ALA A 33 -10.477 -10.814 -4.210 1.00 0.00 O ATOM 521 CB ALA A 33 -8.287 -11.915 -5.416 1.00 0.00 C ATOM 0 H ALA A 33 -7.614 -8.702 -5.071 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.921 -10.337 -6.703 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -9.186 -12.512 -5.566 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.514 -12.244 -6.110 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.933 -12.041 -4.393 1.00 0.00 H new ATOM 527 N ARG A 34 -9.891 -8.681 -4.621 1.00 0.00 N ATOM 528 CA ARG A 34 -10.945 -8.117 -3.785 1.00 0.00 C ATOM 529 C ARG A 34 -11.613 -6.929 -4.472 1.00 0.00 C ATOM 530 O ARG A 34 -12.462 -6.261 -3.881 1.00 0.00 O ATOM 531 CB ARG A 34 -10.373 -7.681 -2.435 1.00 0.00 C ATOM 532 CG ARG A 34 -11.350 -7.837 -1.281 1.00 0.00 C ATOM 533 CD ARG A 34 -10.707 -8.547 -0.100 1.00 0.00 C ATOM 534 NE ARG A 34 -11.564 -8.528 1.084 1.00 0.00 N ATOM 535 CZ ARG A 34 -11.140 -8.838 2.305 1.00 0.00 C ATOM 536 NH1 ARG A 34 -9.876 -9.189 2.500 1.00 0.00 N ATOM 537 NH2 ARG A 34 -11.979 -8.796 3.331 1.00 0.00 N ATOM 0 H ARG A 34 -9.294 -7.988 -5.073 1.00 0.00 H new ATOM 0 HA ARG A 34 -11.697 -8.890 -3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -9.478 -8.265 -2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -10.065 -6.638 -2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.705 -6.855 -0.968 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -12.222 -8.399 -1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.489 -9.579 -0.373 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.755 -8.071 0.134 1.00 0.00 H new ATOM 0 HE ARG A 34 -12.542 -8.262 0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -9.228 -9.221 1.713 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.552 -9.427 3.437 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.951 -8.526 3.184 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.652 -9.034 4.267 1.00 0.00 H new ATOM 551 N PHE A 35 -11.225 -6.668 -5.719 1.00 0.00 N ATOM 552 CA PHE A 35 -11.790 -5.556 -6.477 1.00 0.00 C ATOM 553 C PHE A 35 -12.062 -4.369 -5.560 1.00 0.00 C ATOM 554 O PHE A 35 -13.187 -4.173 -5.101 1.00 0.00 O ATOM 555 CB PHE A 35 -13.084 -5.987 -7.170 1.00 0.00 C ATOM 556 CG PHE A 35 -12.887 -6.445 -8.589 1.00 0.00 C ATOM 557 CD1 PHE A 35 -12.269 -5.624 -9.517 1.00 0.00 C ATOM 558 CD2 PHE A 35 -13.322 -7.697 -8.992 1.00 0.00 C ATOM 559 CE1 PHE A 35 -12.089 -6.042 -10.822 1.00 0.00 C ATOM 560 CE2 PHE A 35 -13.145 -8.122 -10.296 1.00 0.00 C ATOM 561 CZ PHE A 35 -12.527 -7.293 -11.212 1.00 0.00 C ATOM 0 H PHE A 35 -10.524 -7.210 -6.224 1.00 0.00 H new ATOM 0 HA PHE A 35 -11.067 -5.255 -7.235 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -13.541 -6.794 -6.597 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -13.786 -5.153 -7.161 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -11.924 -4.646 -9.218 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -13.805 -8.349 -8.279 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -11.606 -5.391 -11.536 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -13.489 -9.100 -10.598 1.00 0.00 H new ATOM 0 HZ PHE A 35 -12.386 -7.622 -12.231 1.00 0.00 H new ATOM 571 N SER A 36 -11.025 -3.583 -5.287 1.00 0.00 N ATOM 572 CA SER A 36 -11.164 -2.423 -4.414 1.00 0.00 C ATOM 573 C SER A 36 -9.905 -1.563 -4.422 1.00 0.00 C ATOM 574 O SER A 36 -9.953 -0.382 -4.763 1.00 0.00 O ATOM 575 CB SER A 36 -11.477 -2.873 -2.985 1.00 0.00 C ATOM 576 OG SER A 36 -12.126 -4.134 -2.977 1.00 0.00 O ATOM 0 H SER A 36 -10.085 -3.727 -5.655 1.00 0.00 H new ATOM 0 HA SER A 36 -11.988 -1.819 -4.793 1.00 0.00 H new ATOM 0 HB2 SER A 36 -10.554 -2.932 -2.409 1.00 0.00 H new ATOM 0 HB3 SER A 36 -12.110 -2.132 -2.497 1.00 0.00 H new ATOM 0 HG SER A 36 -12.985 -4.063 -3.443 1.00 0.00 H new ATOM 582 N PRO A 37 -8.754 -2.145 -4.047 1.00 0.00 N ATOM 583 CA PRO A 37 -7.477 -1.438 -4.010 1.00 0.00 C ATOM 584 C PRO A 37 -7.318 -0.466 -5.174 1.00 0.00 C ATOM 585 O PRO A 37 -7.486 -0.844 -6.334 1.00 0.00 O ATOM 586 CB PRO A 37 -6.437 -2.570 -4.105 1.00 0.00 C ATOM 587 CG PRO A 37 -7.220 -3.850 -4.174 1.00 0.00 C ATOM 588 CD PRO A 37 -8.585 -3.536 -3.632 1.00 0.00 C ATOM 0 HA PRO A 37 -7.377 -0.825 -3.114 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.809 -2.449 -4.988 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.775 -2.564 -3.239 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.283 -4.213 -5.200 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.739 -4.633 -3.588 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.352 -4.185 -4.053 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.632 -3.649 -2.549 1.00 0.00 H new ATOM 596 N ASP A 38 -6.991 0.786 -4.852 1.00 0.00 N ATOM 597 CA ASP A 38 -6.802 1.820 -5.869 1.00 0.00 C ATOM 598 C ASP A 38 -6.254 1.215 -7.155 1.00 0.00 C ATOM 599 O ASP A 38 -6.609 1.638 -8.254 1.00 0.00 O ATOM 600 CB ASP A 38 -5.858 2.911 -5.359 1.00 0.00 C ATOM 601 CG ASP A 38 -6.161 3.315 -3.929 1.00 0.00 C ATOM 602 OD1 ASP A 38 -7.355 3.453 -3.591 1.00 0.00 O ATOM 603 OD2 ASP A 38 -5.203 3.492 -3.146 1.00 0.00 O ATOM 0 H ASP A 38 -6.852 1.108 -3.894 1.00 0.00 H new ATOM 0 HA ASP A 38 -7.773 2.268 -6.080 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.829 2.557 -5.423 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.935 3.786 -6.005 1.00 0.00 H new ATOM 608 N ASP A 39 -5.398 0.210 -7.008 1.00 0.00 N ATOM 609 CA ASP A 39 -4.818 -0.468 -8.160 1.00 0.00 C ATOM 610 C ASP A 39 -3.797 0.413 -8.861 1.00 0.00 C ATOM 611 O ASP A 39 -3.558 0.263 -10.058 1.00 0.00 O ATOM 612 CB ASP A 39 -5.923 -0.851 -9.141 1.00 0.00 C ATOM 613 CG ASP A 39 -5.428 -1.761 -10.246 1.00 0.00 C ATOM 614 OD1 ASP A 39 -4.882 -2.837 -9.927 1.00 0.00 O ATOM 615 OD2 ASP A 39 -5.587 -1.399 -11.431 1.00 0.00 O ATOM 0 H ASP A 39 -5.091 -0.152 -6.105 1.00 0.00 H new ATOM 0 HA ASP A 39 -4.310 -1.365 -7.806 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.729 -1.347 -8.600 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -6.344 0.053 -9.581 1.00 0.00 H new ATOM 620 N LYS A 40 -3.210 1.338 -8.115 1.00 0.00 N ATOM 621 CA LYS A 40 -2.231 2.256 -8.678 1.00 0.00 C ATOM 622 C LYS A 40 -2.926 3.259 -9.594 1.00 0.00 C ATOM 623 O LYS A 40 -2.282 4.063 -10.264 1.00 0.00 O ATOM 624 CB LYS A 40 -1.137 1.475 -9.432 1.00 0.00 C ATOM 625 CG LYS A 40 -0.619 2.156 -10.695 1.00 0.00 C ATOM 626 CD LYS A 40 -1.619 2.058 -11.835 1.00 0.00 C ATOM 627 CE LYS A 40 -1.672 3.343 -12.647 1.00 0.00 C ATOM 628 NZ LYS A 40 -1.614 3.078 -14.110 1.00 0.00 N ATOM 0 H LYS A 40 -3.394 1.472 -7.121 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.750 2.808 -7.870 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -0.298 1.308 -8.756 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.530 0.494 -9.700 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.409 3.205 -10.484 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.323 1.697 -10.996 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.349 1.227 -12.486 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.609 1.840 -11.434 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.589 3.883 -12.412 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.840 3.987 -12.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.653 3.979 -14.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.727 2.585 -14.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.422 2.484 -14.388 1.00 0.00 H new ATOM 642 N TYR A 41 -4.255 3.210 -9.610 1.00 0.00 N ATOM 643 CA TYR A 41 -5.042 4.109 -10.437 1.00 0.00 C ATOM 644 C TYR A 41 -5.244 5.450 -9.740 1.00 0.00 C ATOM 645 O TYR A 41 -5.587 6.447 -10.375 1.00 0.00 O ATOM 646 CB TYR A 41 -6.392 3.469 -10.749 1.00 0.00 C ATOM 647 CG TYR A 41 -6.331 2.451 -11.863 1.00 0.00 C ATOM 648 CD1 TYR A 41 -5.238 1.607 -11.987 1.00 0.00 C ATOM 649 CD2 TYR A 41 -7.362 2.332 -12.785 1.00 0.00 C ATOM 650 CE1 TYR A 41 -5.170 0.671 -13.000 1.00 0.00 C ATOM 651 CE2 TYR A 41 -7.303 1.398 -13.803 1.00 0.00 C ATOM 652 CZ TYR A 41 -6.205 0.570 -13.906 1.00 0.00 C ATOM 653 OH TYR A 41 -6.141 -0.361 -14.917 1.00 0.00 O ATOM 0 H TYR A 41 -4.807 2.554 -9.057 1.00 0.00 H new ATOM 0 HA TYR A 41 -4.504 4.289 -11.368 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -6.775 2.988 -9.849 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -7.102 4.250 -11.020 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.426 1.683 -11.279 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -8.223 2.979 -12.706 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.311 0.022 -13.082 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -8.112 1.317 -14.514 1.00 0.00 H new ATOM 0 HH TYR A 41 -6.950 -0.303 -15.467 1.00 0.00 H new ATOM 663 N SER A 42 -5.029 5.465 -8.430 1.00 0.00 N ATOM 664 CA SER A 42 -5.186 6.682 -7.643 1.00 0.00 C ATOM 665 C SER A 42 -4.682 7.897 -8.416 1.00 0.00 C ATOM 666 O SER A 42 -3.611 7.861 -9.019 1.00 0.00 O ATOM 667 CB SER A 42 -4.435 6.561 -6.317 1.00 0.00 C ATOM 668 OG SER A 42 -4.091 7.838 -5.808 1.00 0.00 O ATOM 0 H SER A 42 -4.745 4.648 -7.890 1.00 0.00 H new ATOM 0 HA SER A 42 -6.248 6.816 -7.438 1.00 0.00 H new ATOM 0 HB2 SER A 42 -5.053 6.032 -5.592 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.532 5.967 -6.460 1.00 0.00 H new ATOM 0 HG SER A 42 -3.613 7.734 -4.959 1.00 0.00 H new ATOM 674 N ARG A 43 -5.465 8.970 -8.391 1.00 0.00 N ATOM 675 CA ARG A 43 -5.101 10.198 -9.088 1.00 0.00 C ATOM 676 C ARG A 43 -4.209 11.075 -8.217 1.00 0.00 C ATOM 677 O ARG A 43 -3.244 11.667 -8.697 1.00 0.00 O ATOM 678 CB ARG A 43 -6.358 10.969 -9.493 1.00 0.00 C ATOM 679 CG ARG A 43 -7.455 10.938 -8.439 1.00 0.00 C ATOM 680 CD ARG A 43 -8.438 9.806 -8.688 1.00 0.00 C ATOM 681 NE ARG A 43 -9.722 10.294 -9.181 1.00 0.00 N ATOM 682 CZ ARG A 43 -10.857 9.610 -9.088 1.00 0.00 C ATOM 683 NH1 ARG A 43 -10.867 8.411 -8.522 1.00 0.00 N ATOM 684 NH2 ARG A 43 -11.985 10.123 -9.560 1.00 0.00 N ATOM 0 H ARG A 43 -6.356 9.014 -7.896 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.545 9.927 -9.985 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.089 12.006 -9.696 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.746 10.553 -10.423 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.008 10.822 -7.451 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.987 11.889 -8.439 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.013 9.110 -9.411 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.592 9.250 -7.763 1.00 0.00 H new ATOM 0 HE ARG A 43 -9.750 11.213 -9.622 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.002 8.012 -8.157 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.740 7.888 -8.452 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.983 11.045 -9.996 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.855 9.595 -9.487 1.00 0.00 H new ATOM 698 N GLN A 44 -4.541 11.153 -6.932 1.00 0.00 N ATOM 699 CA GLN A 44 -3.770 11.959 -5.992 1.00 0.00 C ATOM 700 C GLN A 44 -4.187 13.425 -6.064 1.00 0.00 C ATOM 701 O GLN A 44 -4.373 13.975 -7.150 1.00 0.00 O ATOM 702 CB GLN A 44 -2.274 11.827 -6.283 1.00 0.00 C ATOM 703 CG GLN A 44 -1.399 11.996 -5.053 1.00 0.00 C ATOM 704 CD GLN A 44 -0.417 13.144 -5.189 1.00 0.00 C ATOM 705 OE1 GLN A 44 -0.318 13.999 -4.309 1.00 0.00 O ATOM 706 NE2 GLN A 44 0.313 13.170 -6.298 1.00 0.00 N ATOM 0 H GLN A 44 -5.338 10.669 -6.518 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.971 11.592 -4.986 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.083 10.848 -6.723 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.990 12.572 -7.026 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.032 12.165 -4.182 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.849 11.072 -4.873 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.198 12.440 -7.001 1.00 0.00 H new ATOM 0 HE22 GLN A 44 0.989 13.920 -6.446 1.00 0.00 H new ATOM 715 N ARG A 45 -4.333 14.052 -4.902 1.00 0.00 N ATOM 716 CA ARG A 45 -4.727 15.454 -4.834 1.00 0.00 C ATOM 717 C ARG A 45 -4.044 16.157 -3.666 1.00 0.00 C ATOM 718 O ARG A 45 -3.028 16.828 -3.842 1.00 0.00 O ATOM 719 CB ARG A 45 -6.247 15.571 -4.696 1.00 0.00 C ATOM 720 CG ARG A 45 -6.729 16.993 -4.458 1.00 0.00 C ATOM 721 CD ARG A 45 -7.138 17.667 -5.757 1.00 0.00 C ATOM 722 NE ARG A 45 -5.990 18.205 -6.480 1.00 0.00 N ATOM 723 CZ ARG A 45 -5.225 19.190 -6.021 1.00 0.00 C ATOM 724 NH1 ARG A 45 -5.489 19.743 -4.844 1.00 0.00 N ATOM 725 NH2 ARG A 45 -4.196 19.622 -6.736 1.00 0.00 N ATOM 0 H ARG A 45 -4.184 13.611 -3.994 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.413 15.938 -5.759 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.716 15.184 -5.600 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.578 14.941 -3.870 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -7.575 16.981 -3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.938 17.571 -3.980 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.660 16.949 -6.389 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.841 18.472 -5.542 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.762 17.802 -7.389 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.280 19.412 -4.291 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.901 20.499 -4.492 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.990 19.198 -7.641 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.610 20.378 -6.382 1.00 0.00 H new ATOM 739 N VAL A 46 -4.610 15.997 -2.475 1.00 0.00 N ATOM 740 CA VAL A 46 -4.055 16.616 -1.277 1.00 0.00 C ATOM 741 C VAL A 46 -3.161 15.641 -0.519 1.00 0.00 C ATOM 742 O VAL A 46 -3.391 15.360 0.656 1.00 0.00 O ATOM 743 CB VAL A 46 -5.167 17.112 -0.335 1.00 0.00 C ATOM 744 CG1 VAL A 46 -4.568 17.771 0.898 1.00 0.00 C ATOM 745 CG2 VAL A 46 -6.095 18.072 -1.064 1.00 0.00 C ATOM 0 H VAL A 46 -5.452 15.444 -2.313 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.461 17.468 -1.607 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.753 16.252 -0.010 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.369 18.115 1.552 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.949 17.050 1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.956 18.621 0.595 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.875 18.412 -0.383 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.524 18.930 -1.420 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.552 17.563 -1.913 1.00 0.00 H new ATOM 755 N THR A 47 -2.142 15.129 -1.201 1.00 0.00 N ATOM 756 CA THR A 47 -1.211 14.184 -0.596 1.00 0.00 C ATOM 757 C THR A 47 -1.920 13.266 0.395 1.00 0.00 C ATOM 758 O THR A 47 -1.334 12.836 1.388 1.00 0.00 O ATOM 759 CB THR A 47 -0.059 14.913 0.123 1.00 0.00 C ATOM 760 OG1 THR A 47 1.067 14.047 0.313 1.00 0.00 O ATOM 761 CG2 THR A 47 -0.501 15.434 1.482 1.00 0.00 C ATOM 0 H THR A 47 -1.940 15.353 -2.175 1.00 0.00 H new ATOM 0 HA THR A 47 -0.799 13.583 -1.407 1.00 0.00 H new ATOM 0 HB THR A 47 0.228 15.750 -0.514 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.778 13.229 0.769 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.333 15.943 1.965 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.327 16.133 1.353 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.826 14.600 2.104 1.00 0.00 H new ATOM 769 N LEU A 48 -3.185 12.973 0.117 1.00 0.00 N ATOM 770 CA LEU A 48 -3.979 12.108 0.981 1.00 0.00 C ATOM 771 C LEU A 48 -3.461 10.673 0.939 1.00 0.00 C ATOM 772 O LEU A 48 -3.768 9.865 1.814 1.00 0.00 O ATOM 773 CB LEU A 48 -5.450 12.143 0.563 1.00 0.00 C ATOM 774 CG LEU A 48 -6.408 12.723 1.606 1.00 0.00 C ATOM 775 CD1 LEU A 48 -6.539 11.783 2.794 1.00 0.00 C ATOM 776 CD2 LEU A 48 -5.933 14.095 2.059 1.00 0.00 C ATOM 0 H LEU A 48 -3.683 13.322 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.890 12.478 2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.538 12.728 -0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.768 11.128 0.325 1.00 0.00 H new ATOM 0 HG LEU A 48 -7.391 12.833 1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.224 12.213 3.524 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.925 10.821 2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.561 11.640 3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.625 14.493 2.801 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.940 14.009 2.499 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.893 14.767 1.202 1.00 0.00 H new ATOM 788 N LYS A 49 -2.676 10.364 -0.088 1.00 0.00 N ATOM 789 CA LYS A 49 -2.116 9.027 -0.246 1.00 0.00 C ATOM 790 C LYS A 49 -0.623 9.097 -0.550 1.00 0.00 C ATOM 791 O LYS A 49 0.186 8.444 0.109 1.00 0.00 O ATOM 792 CB LYS A 49 -2.844 8.277 -1.364 1.00 0.00 C ATOM 793 CG LYS A 49 -4.248 7.835 -0.982 1.00 0.00 C ATOM 794 CD LYS A 49 -5.277 8.908 -1.302 1.00 0.00 C ATOM 795 CE LYS A 49 -6.658 8.521 -0.799 1.00 0.00 C ATOM 796 NZ LYS A 49 -7.677 9.559 -1.124 1.00 0.00 N ATOM 0 H LYS A 49 -2.413 11.021 -0.823 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.252 8.488 0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.900 8.918 -2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.259 7.401 -1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.499 6.918 -1.515 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.281 7.604 0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.974 9.851 -0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.313 9.070 -2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.953 7.570 -1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.623 8.371 0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.420 9.555 -0.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.223 10.494 -1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.099 9.353 -2.052 1.00 0.00 H new ATOM 810 N LYS A 50 -0.264 9.896 -1.550 1.00 0.00 N ATOM 811 CA LYS A 50 1.133 10.053 -1.937 1.00 0.00 C ATOM 812 C LYS A 50 1.625 8.835 -2.714 1.00 0.00 C ATOM 813 O LYS A 50 2.304 7.969 -2.163 1.00 0.00 O ATOM 814 CB LYS A 50 2.005 10.267 -0.699 1.00 0.00 C ATOM 815 CG LYS A 50 3.157 11.233 -0.926 1.00 0.00 C ATOM 816 CD LYS A 50 3.789 11.034 -2.293 1.00 0.00 C ATOM 817 CE LYS A 50 5.229 11.522 -2.316 1.00 0.00 C ATOM 818 NZ LYS A 50 5.311 13.006 -2.388 1.00 0.00 N ATOM 0 H LYS A 50 -0.920 10.444 -2.106 1.00 0.00 H new ATOM 0 HA LYS A 50 1.208 10.928 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.382 10.642 0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.406 9.306 -0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.797 12.258 -0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.911 11.091 -0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.757 9.978 -2.560 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.210 11.570 -3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.745 11.173 -1.422 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.746 11.088 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.309 13.298 -2.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.841 13.338 -3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.840 13.420 -1.558 1.00 0.00 H new ATOM 832 N ARG A 51 1.277 8.776 -3.995 1.00 0.00 N ATOM 833 CA ARG A 51 1.684 7.664 -4.847 1.00 0.00 C ATOM 834 C ARG A 51 1.028 6.363 -4.394 1.00 0.00 C ATOM 835 O ARG A 51 0.562 6.256 -3.258 1.00 0.00 O ATOM 836 CB ARG A 51 3.207 7.516 -4.831 1.00 0.00 C ATOM 837 CG ARG A 51 3.929 8.579 -5.643 1.00 0.00 C ATOM 838 CD ARG A 51 5.133 8.001 -6.369 1.00 0.00 C ATOM 839 NE ARG A 51 5.754 8.976 -7.261 1.00 0.00 N ATOM 840 CZ ARG A 51 6.713 8.670 -8.129 1.00 0.00 C ATOM 841 NH1 ARG A 51 7.160 7.425 -8.213 1.00 0.00 N ATOM 842 NH2 ARG A 51 7.226 9.608 -8.914 1.00 0.00 N ATOM 0 H ARG A 51 0.714 9.485 -4.466 1.00 0.00 H new ATOM 0 HA ARG A 51 1.357 7.878 -5.865 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.557 7.558 -3.800 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.472 6.532 -5.218 1.00 0.00 H new ATOM 0 HG2 ARG A 51 3.241 9.016 -6.367 1.00 0.00 H new ATOM 0 HG3 ARG A 51 4.252 9.385 -4.984 1.00 0.00 H new ATOM 0 HD2 ARG A 51 5.867 7.659 -5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.825 7.128 -6.944 1.00 0.00 H new ATOM 0 HE ARG A 51 5.435 9.944 -7.216 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.768 6.701 -7.611 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.896 7.191 -8.879 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.885 10.567 -8.853 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.962 9.370 -9.579 1.00 0.00 H new ATOM 856 N PHE A 52 0.992 5.378 -5.285 1.00 0.00 N ATOM 857 CA PHE A 52 0.389 4.087 -4.970 1.00 0.00 C ATOM 858 C PHE A 52 1.446 3.087 -4.513 1.00 0.00 C ATOM 859 O PHE A 52 2.633 3.250 -4.798 1.00 0.00 O ATOM 860 CB PHE A 52 -0.363 3.535 -6.183 1.00 0.00 C ATOM 861 CG PHE A 52 0.147 4.044 -7.503 1.00 0.00 C ATOM 862 CD1 PHE A 52 1.412 3.698 -7.954 1.00 0.00 C ATOM 863 CD2 PHE A 52 -0.643 4.860 -8.294 1.00 0.00 C ATOM 864 CE1 PHE A 52 1.876 4.160 -9.173 1.00 0.00 C ATOM 865 CE2 PHE A 52 -0.184 5.325 -9.511 1.00 0.00 C ATOM 866 CZ PHE A 52 1.077 4.975 -9.951 1.00 0.00 C ATOM 0 H PHE A 52 1.372 5.448 -6.229 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.318 4.239 -4.155 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.296 2.447 -6.175 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -1.419 3.790 -6.090 1.00 0.00 H new ATOM 0 HD1 PHE A 52 2.041 3.062 -7.348 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.631 5.137 -7.955 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.862 3.884 -9.516 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.811 5.962 -10.118 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.438 5.338 -10.902 1.00 0.00 H new ATOM 876 N GLY A 53 1.009 2.056 -3.797 1.00 0.00 N ATOM 877 CA GLY A 53 1.932 1.048 -3.308 1.00 0.00 C ATOM 878 C GLY A 53 1.245 -0.251 -2.946 1.00 0.00 C ATOM 879 O GLY A 53 0.324 -0.691 -3.635 1.00 0.00 O ATOM 0 H GLY A 53 0.033 1.900 -3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.688 0.854 -4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.454 1.434 -2.432 1.00 0.00 H new ATOM 883 N LEU A 54 1.705 -0.875 -1.867 1.00 0.00 N ATOM 884 CA LEU A 54 1.145 -2.141 -1.414 1.00 0.00 C ATOM 885 C LEU A 54 1.037 -2.172 0.106 1.00 0.00 C ATOM 886 O LEU A 54 2.043 -2.276 0.806 1.00 0.00 O ATOM 887 CB LEU A 54 2.015 -3.308 -1.891 1.00 0.00 C ATOM 888 CG LEU A 54 2.979 -2.988 -3.039 1.00 0.00 C ATOM 889 CD1 LEU A 54 2.213 -2.524 -4.267 1.00 0.00 C ATOM 890 CD2 LEU A 54 3.998 -1.940 -2.614 1.00 0.00 C ATOM 0 H LEU A 54 2.467 -0.522 -1.288 1.00 0.00 H new ATOM 0 HA LEU A 54 0.146 -2.240 -1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.595 -3.675 -1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.361 -4.121 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 54 3.518 -3.900 -3.295 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.915 -2.302 -5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.530 -3.310 -4.588 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.644 -1.627 -4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.671 -1.729 -3.445 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.480 -1.025 -2.325 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.573 -2.314 -1.767 1.00 0.00 H new ATOM 902 N VAL A 55 -0.188 -2.080 0.612 1.00 0.00 N ATOM 903 CA VAL A 55 -0.415 -2.098 2.050 1.00 0.00 C ATOM 904 C VAL A 55 -0.165 -3.478 2.656 1.00 0.00 C ATOM 905 O VAL A 55 0.582 -3.598 3.628 1.00 0.00 O ATOM 906 CB VAL A 55 -1.838 -1.646 2.420 1.00 0.00 C ATOM 907 CG1 VAL A 55 -2.109 -1.924 3.892 1.00 0.00 C ATOM 908 CG2 VAL A 55 -2.028 -0.169 2.105 1.00 0.00 C ATOM 0 H VAL A 55 -1.035 -1.993 0.050 1.00 0.00 H new ATOM 0 HA VAL A 55 0.303 -1.390 2.465 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.553 -2.213 1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.119 -1.600 4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.012 -2.992 4.084 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.390 -1.379 4.504 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.040 0.133 2.373 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -1.310 0.420 2.676 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -1.870 -0.001 1.040 1.00 0.00 H new ATOM 918 N PRO A 56 -0.774 -4.548 2.106 1.00 0.00 N ATOM 919 CA PRO A 56 -0.586 -5.897 2.624 1.00 0.00 C ATOM 920 C PRO A 56 0.846 -6.113 3.083 1.00 0.00 C ATOM 921 O PRO A 56 1.109 -6.886 4.004 1.00 0.00 O ATOM 922 CB PRO A 56 -0.927 -6.799 1.425 1.00 0.00 C ATOM 923 CG PRO A 56 -1.310 -5.871 0.310 1.00 0.00 C ATOM 924 CD PRO A 56 -1.673 -4.562 0.951 1.00 0.00 C ATOM 0 HA PRO A 56 -1.206 -6.104 3.496 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.073 -7.416 1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -1.745 -7.478 1.667 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.484 -5.744 -0.390 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.150 -6.272 -0.257 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.500 -3.716 0.285 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.722 -4.526 1.246 1.00 0.00 H new ATOM 932 N GLY A 57 1.763 -5.404 2.440 1.00 0.00 N ATOM 933 CA GLY A 57 3.159 -5.503 2.793 1.00 0.00 C ATOM 934 C GLY A 57 3.561 -6.902 3.220 1.00 0.00 C ATOM 935 O GLY A 57 3.875 -7.746 2.382 1.00 0.00 O ATOM 0 H GLY A 57 1.560 -4.759 1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 57 3.767 -5.200 1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 57 3.375 -4.805 3.602 1.00 0.00 H new ATOM 939 N GLN A 58 3.554 -7.144 4.526 1.00 0.00 N ATOM 940 CA GLN A 58 3.922 -8.449 5.064 1.00 0.00 C ATOM 941 C GLN A 58 2.681 -9.285 5.363 1.00 0.00 C ATOM 942 O GLN A 58 2.806 -10.527 5.423 1.00 0.00 O ATOM 943 CB GLN A 58 4.756 -8.283 6.335 1.00 0.00 C ATOM 944 CG GLN A 58 3.931 -7.931 7.563 1.00 0.00 C ATOM 945 CD GLN A 58 3.645 -9.135 8.438 1.00 0.00 C ATOM 946 OE1 GLN A 58 3.640 -10.272 7.967 1.00 0.00 O ATOM 947 NE2 GLN A 58 3.402 -8.891 9.720 1.00 0.00 N ATOM 948 OXT GLN A 58 1.596 -8.692 5.534 1.00 0.00 O ATOM 0 H GLN A 58 3.298 -6.454 5.232 1.00 0.00 H new ATOM 0 HA GLN A 58 4.516 -8.969 4.312 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.300 -9.208 6.526 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.500 -7.503 6.172 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.460 -7.179 8.148 1.00 0.00 H new ATOM 0 HG3 GLN A 58 2.988 -7.484 7.247 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.416 -7.932 10.068 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.201 -9.662 10.357 1.00 0.00 H new