USER MOD reduce.3.24.130724 H: found=0, std=0, add=636, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 638 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 41 LYS NZ :NH3+ 167:sc= 0 (180deg=0) USER MOD Set 1.2: A 80 MET CE :methyl 147:sc= -0.132 (180deg=-1.83!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0205 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 140:sc= -0.264 USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= -0.867 (180deg=-1.4) USER MOD Single : A 21 SER OG : rot 170:sc= -1.45 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -24:sc= 0.365 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 CYS SG : rot 10:sc= 0.423 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -161:sc= -0.0207 (180deg=-0.314) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.728 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0.477 X(o=0.48,f=0) USER MOD Single : A 60 THR OG1 : rot -21:sc= 0.632 USER MOD Single : A 62 CYS SG : rot 170:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 77 TYR OH : rot -40:sc= 0.69 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 26:sc= -0.55 USER MOD Single : A 81 CYS SG : rot 133:sc= -1.35 USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 86 THR OG1 : rot 140:sc= 0.00941 USER MOD Single : A 87 SER OG : rot 135:sc= 0.012 USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ALA A 9 10.648 23.914 -2.785 1.00 0.00 N ATOM 81 CA ALA A 9 10.600 23.557 -1.373 1.00 0.00 C ATOM 82 C ALA A 9 11.640 22.492 -1.041 1.00 0.00 C ATOM 83 O ALA A 9 12.256 21.912 -1.935 1.00 0.00 O ATOM 84 CB ALA A 9 9.208 23.072 -0.998 1.00 0.00 C ATOM 0 HA ALA A 9 10.831 24.449 -0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.187 22.809 0.060 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.483 23.863 -1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.955 22.196 -1.595 1.00 0.00 H new ATOM 90 N ARG A 10 11.831 22.240 0.250 1.00 0.00 N ATOM 91 CA ARG A 10 12.798 21.247 0.700 1.00 0.00 C ATOM 92 C ARG A 10 12.213 20.384 1.814 1.00 0.00 C ATOM 93 O ARG A 10 11.536 20.886 2.711 1.00 0.00 O ATOM 94 CB ARG A 10 14.076 21.932 1.188 1.00 0.00 C ATOM 95 CG ARG A 10 13.875 22.779 2.433 1.00 0.00 C ATOM 96 CD ARG A 10 15.203 23.164 3.066 1.00 0.00 C ATOM 97 NE ARG A 10 15.027 24.050 4.214 1.00 0.00 N ATOM 98 CZ ARG A 10 14.801 25.354 4.108 1.00 0.00 C ATOM 99 NH1 ARG A 10 14.725 25.922 2.912 1.00 0.00 N ATOM 100 NH2 ARG A 10 14.651 26.094 5.199 1.00 0.00 N ATOM 0 H ARG A 10 11.328 22.710 1.003 1.00 0.00 H new ATOM 0 HA ARG A 10 13.040 20.603 -0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.830 21.172 1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 10 14.468 22.562 0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 10 13.319 23.680 2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 10 13.272 22.228 3.155 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.729 22.263 3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.830 23.655 2.322 1.00 0.00 H new ATOM 0 HE ARG A 10 15.081 23.645 5.148 1.00 0.00 H new ATOM 0 HH11 ARG A 10 14.840 25.357 2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 10 14.551 26.924 2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.709 25.661 6.121 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.477 27.096 5.116 1.00 0.00 H new ATOM 114 N PHE A 11 12.479 19.083 1.750 1.00 0.00 N ATOM 115 CA PHE A 11 11.978 18.150 2.752 1.00 0.00 C ATOM 116 C PHE A 11 12.454 18.544 4.148 1.00 0.00 C ATOM 117 O PHE A 11 13.592 18.979 4.329 1.00 0.00 O ATOM 118 CB PHE A 11 12.434 16.726 2.428 1.00 0.00 C ATOM 119 CG PHE A 11 11.727 16.125 1.247 1.00 0.00 C ATOM 120 CD1 PHE A 11 10.437 15.636 1.370 1.00 0.00 C ATOM 121 CD2 PHE A 11 12.353 16.048 0.013 1.00 0.00 C ATOM 122 CE1 PHE A 11 9.783 15.083 0.285 1.00 0.00 C ATOM 123 CE2 PHE A 11 11.705 15.496 -1.075 1.00 0.00 C ATOM 124 CZ PHE A 11 10.418 15.012 -0.939 1.00 0.00 C ATOM 0 H PHE A 11 13.039 18.651 1.015 1.00 0.00 H new ATOM 0 HA PHE A 11 10.889 18.187 2.734 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.507 16.731 2.235 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.270 16.093 3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.936 15.687 2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.359 16.424 -0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.777 14.707 0.395 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.204 15.443 -2.031 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.910 14.579 -1.788 1.00 0.00 H new ATOM 134 N THR A 12 11.575 18.387 5.133 1.00 0.00 N ATOM 135 CA THR A 12 11.904 18.727 6.511 1.00 0.00 C ATOM 136 C THR A 12 11.837 17.498 7.411 1.00 0.00 C ATOM 137 O THR A 12 12.441 17.470 8.483 1.00 0.00 O ATOM 138 CB THR A 12 10.955 19.807 7.065 1.00 0.00 C ATOM 139 OG1 THR A 12 9.613 19.309 7.100 1.00 0.00 O ATOM 140 CG2 THR A 12 11.012 21.066 6.214 1.00 0.00 C ATOM 0 H THR A 12 10.630 18.027 5.001 1.00 0.00 H new ATOM 0 HA THR A 12 12.922 19.116 6.506 1.00 0.00 H new ATOM 0 HB THR A 12 11.276 20.057 8.076 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.016 20.001 7.455 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.334 21.814 6.625 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.029 21.459 6.214 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.715 20.829 5.193 1.00 0.00 H new ATOM 148 N GLN A 13 11.101 16.485 6.967 1.00 0.00 N ATOM 149 CA GLN A 13 10.957 15.253 7.734 1.00 0.00 C ATOM 150 C GLN A 13 11.125 14.031 6.837 1.00 0.00 C ATOM 151 O GLN A 13 10.411 13.872 5.846 1.00 0.00 O ATOM 152 CB GLN A 13 9.591 15.212 8.421 1.00 0.00 C ATOM 153 CG GLN A 13 9.583 15.858 9.797 1.00 0.00 C ATOM 154 CD GLN A 13 10.150 14.951 10.871 1.00 0.00 C ATOM 155 OE1 GLN A 13 10.624 13.852 10.585 1.00 0.00 O ATOM 156 NE2 GLN A 13 10.105 15.409 12.117 1.00 0.00 N ATOM 0 H GLN A 13 10.595 16.493 6.081 1.00 0.00 H new ATOM 0 HA GLN A 13 11.739 15.234 8.494 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.860 15.715 7.788 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.271 14.174 8.514 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.161 16.781 9.764 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.561 16.131 10.060 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.703 16.327 12.309 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.473 14.843 12.882 1.00 0.00 H new ATOM 165 N ASP A 14 12.073 13.169 7.190 1.00 0.00 N ATOM 166 CA ASP A 14 12.334 11.961 6.418 1.00 0.00 C ATOM 167 C ASP A 14 11.035 11.227 6.100 1.00 0.00 C ATOM 168 O ASP A 14 10.105 11.210 6.908 1.00 0.00 O ATOM 169 CB ASP A 14 13.282 11.036 7.183 1.00 0.00 C ATOM 170 CG ASP A 14 14.370 11.798 7.913 1.00 0.00 C ATOM 171 OD1 ASP A 14 14.696 12.924 7.483 1.00 0.00 O ATOM 172 OD2 ASP A 14 14.895 11.269 8.915 1.00 0.00 O ATOM 0 H ASP A 14 12.673 13.285 8.006 1.00 0.00 H new ATOM 0 HA ASP A 14 12.804 12.255 5.479 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.710 10.448 7.901 1.00 0.00 H new ATOM 0 HB3 ASP A 14 13.739 10.333 6.487 1.00 0.00 H new ATOM 177 N LEU A 15 10.976 10.623 4.918 1.00 0.00 N ATOM 178 CA LEU A 15 9.790 9.888 4.492 1.00 0.00 C ATOM 179 C LEU A 15 9.552 8.674 5.385 1.00 0.00 C ATOM 180 O LEU A 15 10.484 7.942 5.717 1.00 0.00 O ATOM 181 CB LEU A 15 9.936 9.444 3.036 1.00 0.00 C ATOM 182 CG LEU A 15 8.637 9.307 2.242 1.00 0.00 C ATOM 183 CD1 LEU A 15 8.931 9.166 0.757 1.00 0.00 C ATOM 184 CD2 LEU A 15 7.828 8.120 2.743 1.00 0.00 C ATOM 0 H LEU A 15 11.736 10.628 4.237 1.00 0.00 H new ATOM 0 HA LEU A 15 8.931 10.553 4.577 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.579 10.159 2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.451 8.483 3.020 1.00 0.00 H new ATOM 0 HG LEU A 15 8.047 10.211 2.390 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.994 9.070 0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.468 10.048 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.542 8.279 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.907 8.038 2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.412 7.207 2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.585 8.264 3.796 1.00 0.00 H new ATOM 196 N LYS A 16 8.297 8.465 5.768 1.00 0.00 N ATOM 197 CA LYS A 16 7.934 7.338 6.619 1.00 0.00 C ATOM 198 C LYS A 16 7.099 6.321 5.848 1.00 0.00 C ATOM 199 O LYS A 16 6.673 6.578 4.721 1.00 0.00 O ATOM 200 CB LYS A 16 7.159 7.827 7.845 1.00 0.00 C ATOM 201 CG LYS A 16 5.713 8.183 7.548 1.00 0.00 C ATOM 202 CD LYS A 16 4.797 6.982 7.720 1.00 0.00 C ATOM 203 CE LYS A 16 3.336 7.401 7.778 1.00 0.00 C ATOM 204 NZ LYS A 16 2.522 6.462 8.599 1.00 0.00 N ATOM 0 H LYS A 16 7.514 9.062 5.502 1.00 0.00 H new ATOM 0 HA LYS A 16 8.853 6.852 6.948 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.184 7.053 8.612 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.662 8.701 8.258 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.391 8.985 8.212 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.632 8.561 6.529 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.945 6.288 6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.061 6.449 8.634 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.262 8.405 8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.930 7.445 6.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.533 6.782 8.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.571 5.508 8.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.893 6.439 9.570 1.00 0.00 H new ATOM 218 N THR A 17 6.865 5.166 6.463 1.00 0.00 N ATOM 219 CA THR A 17 6.080 4.111 5.834 1.00 0.00 C ATOM 220 C THR A 17 5.549 3.129 6.872 1.00 0.00 C ATOM 221 O THR A 17 5.881 3.218 8.054 1.00 0.00 O ATOM 222 CB THR A 17 6.910 3.339 4.791 1.00 0.00 C ATOM 223 OG1 THR A 17 6.081 2.388 4.113 1.00 0.00 O ATOM 224 CG2 THR A 17 8.078 2.622 5.451 1.00 0.00 C ATOM 0 H THR A 17 7.208 4.937 7.396 1.00 0.00 H new ATOM 0 HA THR A 17 5.242 4.596 5.333 1.00 0.00 H new ATOM 0 HB THR A 17 7.305 4.055 4.071 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.311 2.374 3.160 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.649 2.084 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.722 3.351 5.942 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.700 1.916 6.191 1.00 0.00 H new ATOM 232 N LYS A 18 4.722 2.191 6.423 1.00 0.00 N ATOM 233 CA LYS A 18 4.145 1.189 7.312 1.00 0.00 C ATOM 234 C LYS A 18 4.334 -0.215 6.746 1.00 0.00 C ATOM 235 O LYS A 18 4.737 -0.380 5.594 1.00 0.00 O ATOM 236 CB LYS A 18 2.656 1.467 7.529 1.00 0.00 C ATOM 237 CG LYS A 18 1.816 1.289 6.277 1.00 0.00 C ATOM 238 CD LYS A 18 1.324 -0.142 6.134 1.00 0.00 C ATOM 239 CE LYS A 18 -0.014 -0.343 6.829 1.00 0.00 C ATOM 240 NZ LYS A 18 0.113 -0.261 8.310 1.00 0.00 N ATOM 0 H LYS A 18 4.436 2.104 5.448 1.00 0.00 H new ATOM 0 HA LYS A 18 4.663 1.248 8.269 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.280 0.802 8.306 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.535 2.486 7.896 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.963 1.966 6.311 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.405 1.562 5.401 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.227 -0.391 5.077 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.061 -0.825 6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.720 0.412 6.483 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.424 -1.314 6.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.730 -0.678 8.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.960 -0.782 8.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.198 0.735 8.597 1.00 0.00 H new ATOM 254 N GLU A 19 4.040 -1.222 7.562 1.00 0.00 N ATOM 255 CA GLU A 19 4.178 -2.611 7.140 1.00 0.00 C ATOM 256 C GLU A 19 2.811 -3.279 7.013 1.00 0.00 C ATOM 257 O GLU A 19 2.137 -3.531 8.011 1.00 0.00 O ATOM 258 CB GLU A 19 5.046 -3.385 8.134 1.00 0.00 C ATOM 259 CG GLU A 19 5.082 -4.882 7.873 1.00 0.00 C ATOM 260 CD GLU A 19 6.165 -5.586 8.667 1.00 0.00 C ATOM 261 OE1 GLU A 19 6.478 -5.123 9.783 1.00 0.00 O ATOM 262 OE2 GLU A 19 6.700 -6.600 8.172 1.00 0.00 O ATOM 0 H GLU A 19 3.705 -1.102 8.518 1.00 0.00 H new ATOM 0 HA GLU A 19 4.661 -2.621 6.163 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.063 -2.994 8.097 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.673 -3.209 9.143 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.113 -5.314 8.124 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.244 -5.058 6.810 1.00 0.00 H new ATOM 269 N ALA A 20 2.411 -3.562 5.778 1.00 0.00 N ATOM 270 CA ALA A 20 1.126 -4.202 5.519 1.00 0.00 C ATOM 271 C ALA A 20 1.313 -5.546 4.824 1.00 0.00 C ATOM 272 O ALA A 20 2.396 -5.854 4.327 1.00 0.00 O ATOM 273 CB ALA A 20 0.242 -3.290 4.682 1.00 0.00 C ATOM 0 H ALA A 20 2.957 -3.359 4.941 1.00 0.00 H new ATOM 0 HA ALA A 20 0.638 -4.383 6.477 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.714 -3.780 4.496 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.073 -2.356 5.217 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.733 -3.080 3.732 1.00 0.00 H new ATOM 279 N SER A 21 0.249 -6.343 4.792 1.00 0.00 N ATOM 280 CA SER A 21 0.297 -7.656 4.160 1.00 0.00 C ATOM 281 C SER A 21 -0.190 -7.583 2.717 1.00 0.00 C ATOM 282 O SER A 21 -0.816 -6.605 2.311 1.00 0.00 O ATOM 283 CB SER A 21 -0.553 -8.655 4.948 1.00 0.00 C ATOM 284 OG SER A 21 -0.644 -9.895 4.268 1.00 0.00 O ATOM 0 H SER A 21 -0.656 -6.102 5.196 1.00 0.00 H new ATOM 0 HA SER A 21 1.333 -7.993 4.158 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.117 -8.809 5.935 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.552 -8.246 5.101 1.00 0.00 H new ATOM 0 HG SER A 21 -1.051 -10.563 4.858 1.00 0.00 H new ATOM 290 N GLU A 22 0.102 -8.627 1.947 1.00 0.00 N ATOM 291 CA GLU A 22 -0.306 -8.681 0.548 1.00 0.00 C ATOM 292 C GLU A 22 -1.774 -8.294 0.393 1.00 0.00 C ATOM 293 O GLU A 22 -2.617 -8.680 1.202 1.00 0.00 O ATOM 294 CB GLU A 22 -0.074 -10.083 -0.020 1.00 0.00 C ATOM 295 CG GLU A 22 1.342 -10.309 -0.523 1.00 0.00 C ATOM 296 CD GLU A 22 1.561 -11.721 -1.030 1.00 0.00 C ATOM 297 OE1 GLU A 22 0.777 -12.171 -1.892 1.00 0.00 O ATOM 298 OE2 GLU A 22 2.517 -12.377 -0.566 1.00 0.00 O ATOM 0 H GLU A 22 0.619 -9.446 2.268 1.00 0.00 H new ATOM 0 HA GLU A 22 0.300 -7.966 -0.008 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.299 -10.820 0.751 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.773 -10.255 -0.838 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.556 -9.602 -1.324 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.047 -10.102 0.282 1.00 0.00 H new ATOM 305 N GLY A 23 -2.071 -7.527 -0.651 1.00 0.00 N ATOM 306 CA GLY A 23 -3.437 -7.099 -0.893 1.00 0.00 C ATOM 307 C GLY A 23 -3.827 -5.902 -0.049 1.00 0.00 C ATOM 308 O GLY A 23 -4.807 -5.218 -0.345 1.00 0.00 O ATOM 0 H GLY A 23 -1.390 -7.194 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.555 -6.850 -1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.116 -7.925 -0.682 1.00 0.00 H new ATOM 312 N ALA A 24 -3.061 -5.649 1.007 1.00 0.00 N ATOM 313 CA ALA A 24 -3.332 -4.526 1.896 1.00 0.00 C ATOM 314 C ALA A 24 -2.941 -3.204 1.246 1.00 0.00 C ATOM 315 O ALA A 24 -2.412 -3.178 0.134 1.00 0.00 O ATOM 316 CB ALA A 24 -2.593 -4.707 3.214 1.00 0.00 C ATOM 0 H ALA A 24 -2.248 -6.207 1.268 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.404 -4.501 2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.804 -3.861 3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.924 -5.628 3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.521 -4.761 3.026 1.00 0.00 H new ATOM 322 N THR A 25 -3.204 -2.104 1.946 1.00 0.00 N ATOM 323 CA THR A 25 -2.881 -0.778 1.435 1.00 0.00 C ATOM 324 C THR A 25 -1.947 -0.036 2.384 1.00 0.00 C ATOM 325 O THR A 25 -2.281 0.193 3.546 1.00 0.00 O ATOM 326 CB THR A 25 -4.152 0.066 1.221 1.00 0.00 C ATOM 327 OG1 THR A 25 -5.046 -0.612 0.331 1.00 0.00 O ATOM 328 CG2 THR A 25 -3.804 1.434 0.653 1.00 0.00 C ATOM 0 H THR A 25 -3.640 -2.106 2.868 1.00 0.00 H new ATOM 0 HA THR A 25 -2.382 -0.921 0.476 1.00 0.00 H new ATOM 0 HB THR A 25 -4.637 0.204 2.187 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.852 -0.070 0.201 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.717 2.012 0.510 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.147 1.959 1.346 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.298 1.312 -0.305 1.00 0.00 H new ATOM 336 N ALA A 26 -0.775 0.337 1.881 1.00 0.00 N ATOM 337 CA ALA A 26 0.207 1.056 2.684 1.00 0.00 C ATOM 338 C ALA A 26 -0.133 2.540 2.769 1.00 0.00 C ATOM 339 O ALA A 26 -1.109 2.999 2.174 1.00 0.00 O ATOM 340 CB ALA A 26 1.602 0.865 2.107 1.00 0.00 C ATOM 0 H ALA A 26 -0.482 0.153 0.921 1.00 0.00 H new ATOM 0 HA ALA A 26 0.184 0.646 3.694 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.325 1.407 2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.853 -0.196 2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.629 1.247 1.086 1.00 0.00 H new ATOM 346 N THR A 27 0.677 3.287 3.512 1.00 0.00 N ATOM 347 CA THR A 27 0.460 4.718 3.677 1.00 0.00 C ATOM 348 C THR A 27 1.751 5.428 4.071 1.00 0.00 C ATOM 349 O THR A 27 2.228 5.289 5.198 1.00 0.00 O ATOM 350 CB THR A 27 -0.616 5.005 4.741 1.00 0.00 C ATOM 351 OG1 THR A 27 -1.796 4.244 4.461 1.00 0.00 O ATOM 352 CG2 THR A 27 -0.959 6.487 4.778 1.00 0.00 C ATOM 0 H THR A 27 1.490 2.924 4.009 1.00 0.00 H new ATOM 0 HA THR A 27 0.118 5.099 2.714 1.00 0.00 H new ATOM 0 HB THR A 27 -0.220 4.716 5.714 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.826 4.026 3.506 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.721 6.665 5.537 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.065 7.062 5.020 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.337 6.797 3.804 1.00 0.00 H new ATOM 360 N LEU A 28 2.311 6.189 3.137 1.00 0.00 N ATOM 361 CA LEU A 28 3.547 6.922 3.388 1.00 0.00 C ATOM 362 C LEU A 28 3.290 8.426 3.426 1.00 0.00 C ATOM 363 O LEU A 28 2.588 8.966 2.572 1.00 0.00 O ATOM 364 CB LEU A 28 4.583 6.597 2.311 1.00 0.00 C ATOM 365 CG LEU A 28 4.692 5.127 1.906 1.00 0.00 C ATOM 366 CD1 LEU A 28 3.714 4.808 0.786 1.00 0.00 C ATOM 367 CD2 LEU A 28 6.115 4.793 1.485 1.00 0.00 C ATOM 0 H LEU A 28 1.929 6.314 2.200 1.00 0.00 H new ATOM 0 HA LEU A 28 3.933 6.613 4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.348 7.182 1.421 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.560 6.930 2.663 1.00 0.00 H new ATOM 0 HG LEU A 28 4.437 4.513 2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.806 3.757 0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.697 5.007 1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.937 5.431 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.173 3.742 1.200 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.399 5.415 0.636 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.794 4.982 2.316 1.00 0.00 H new ATOM 379 N GLN A 29 3.866 9.094 4.420 1.00 0.00 N ATOM 380 CA GLN A 29 3.700 10.535 4.568 1.00 0.00 C ATOM 381 C GLN A 29 5.052 11.242 4.562 1.00 0.00 C ATOM 382 O GLN A 29 6.044 10.708 5.061 1.00 0.00 O ATOM 383 CB GLN A 29 2.950 10.854 5.862 1.00 0.00 C ATOM 384 CG GLN A 29 1.488 10.438 5.836 1.00 0.00 C ATOM 385 CD GLN A 29 0.799 10.641 7.171 1.00 0.00 C ATOM 386 OE1 GLN A 29 0.680 11.766 7.656 1.00 0.00 O ATOM 387 NE2 GLN A 29 0.341 9.550 7.773 1.00 0.00 N ATOM 0 H GLN A 29 4.451 8.661 5.134 1.00 0.00 H new ATOM 0 HA GLN A 29 3.117 10.897 3.721 1.00 0.00 H new ATOM 0 HB2 GLN A 29 3.447 10.353 6.693 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.011 11.925 6.053 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.965 11.011 5.071 1.00 0.00 H new ATOM 0 HG3 GLN A 29 1.418 9.388 5.551 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.461 8.637 7.335 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.131 9.625 8.674 1.00 0.00 H new ATOM 396 N CYS A 30 5.083 12.443 3.997 1.00 0.00 N ATOM 397 CA CYS A 30 6.314 13.223 3.926 1.00 0.00 C ATOM 398 C CYS A 30 6.026 14.711 4.093 1.00 0.00 C ATOM 399 O CYS A 30 5.100 15.245 3.483 1.00 0.00 O ATOM 400 CB CYS A 30 7.023 12.975 2.594 1.00 0.00 C ATOM 401 SG CYS A 30 6.389 13.969 1.223 1.00 0.00 S ATOM 0 H CYS A 30 4.270 12.898 3.581 1.00 0.00 H new ATOM 0 HA CYS A 30 6.964 12.904 4.741 1.00 0.00 H new ATOM 0 HB2 CYS A 30 8.086 13.181 2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.931 11.920 2.337 1.00 0.00 H new ATOM 0 HG CYS A 30 5.579 14.876 1.683 1.00 0.00 H new ATOM 407 N GLU A 31 6.823 15.374 4.924 1.00 0.00 N ATOM 408 CA GLU A 31 6.651 16.800 5.173 1.00 0.00 C ATOM 409 C GLU A 31 7.504 17.627 4.215 1.00 0.00 C ATOM 410 O GLU A 31 8.495 17.139 3.669 1.00 0.00 O ATOM 411 CB GLU A 31 7.019 17.136 6.620 1.00 0.00 C ATOM 412 CG GLU A 31 6.247 18.317 7.186 1.00 0.00 C ATOM 413 CD GLU A 31 6.104 18.252 8.694 1.00 0.00 C ATOM 414 OE1 GLU A 31 5.514 17.272 9.193 1.00 0.00 O ATOM 415 OE2 GLU A 31 6.585 19.182 9.375 1.00 0.00 O ATOM 0 H GLU A 31 7.594 14.946 5.436 1.00 0.00 H new ATOM 0 HA GLU A 31 5.603 17.048 5.005 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.838 16.261 7.245 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.086 17.351 6.674 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.754 19.242 6.912 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.257 18.350 6.732 1.00 0.00 H new ATOM 422 N LEU A 32 7.112 18.880 4.014 1.00 0.00 N ATOM 423 CA LEU A 32 7.839 19.775 3.122 1.00 0.00 C ATOM 424 C LEU A 32 7.943 21.175 3.720 1.00 0.00 C ATOM 425 O LEU A 32 7.040 21.628 4.422 1.00 0.00 O ATOM 426 CB LEU A 32 7.149 19.841 1.758 1.00 0.00 C ATOM 427 CG LEU A 32 7.148 18.547 0.943 1.00 0.00 C ATOM 428 CD1 LEU A 32 6.163 18.643 -0.211 1.00 0.00 C ATOM 429 CD2 LEU A 32 8.547 18.240 0.429 1.00 0.00 C ATOM 0 H LEU A 32 6.294 19.299 4.457 1.00 0.00 H new ATOM 0 HA LEU A 32 8.846 19.379 2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.115 20.151 1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.631 20.619 1.166 1.00 0.00 H new ATOM 0 HG LEU A 32 6.834 17.731 1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.177 17.713 -0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.160 18.815 0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.445 19.470 -0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.528 17.316 -0.149 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.889 19.058 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.228 18.126 1.273 1.00 0.00 H new ATOM 441 N SER A 33 9.048 21.855 3.434 1.00 0.00 N ATOM 442 CA SER A 33 9.271 23.202 3.945 1.00 0.00 C ATOM 443 C SER A 33 8.121 24.127 3.557 1.00 0.00 C ATOM 444 O SER A 33 7.825 25.097 4.254 1.00 0.00 O ATOM 445 CB SER A 33 10.591 23.761 3.412 1.00 0.00 C ATOM 446 OG SER A 33 10.825 25.071 3.901 1.00 0.00 O ATOM 0 H SER A 33 9.803 21.495 2.851 1.00 0.00 H new ATOM 0 HA SER A 33 9.321 23.148 5.033 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.412 23.107 3.707 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.570 23.775 2.322 1.00 0.00 H new ATOM 0 HG SER A 33 11.676 25.405 3.547 1.00 0.00 H new ATOM 452 N LYS A 34 7.474 23.819 2.437 1.00 0.00 N ATOM 453 CA LYS A 34 6.355 24.619 1.954 1.00 0.00 C ATOM 454 C LYS A 34 5.530 23.841 0.934 1.00 0.00 C ATOM 455 O LYS A 34 6.012 22.880 0.335 1.00 0.00 O ATOM 456 CB LYS A 34 6.864 25.920 1.329 1.00 0.00 C ATOM 457 CG LYS A 34 7.807 25.704 0.158 1.00 0.00 C ATOM 458 CD LYS A 34 7.904 26.942 -0.716 1.00 0.00 C ATOM 459 CE LYS A 34 8.194 26.581 -2.165 1.00 0.00 C ATOM 460 NZ LYS A 34 7.674 27.610 -3.108 1.00 0.00 N ATOM 0 H LYS A 34 7.706 23.020 1.847 1.00 0.00 H new ATOM 0 HA LYS A 34 5.717 24.857 2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.011 26.510 0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.376 26.505 2.094 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.797 25.442 0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.459 24.862 -0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.971 27.502 -0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.691 27.595 -0.338 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.270 26.472 -2.304 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.743 25.616 -2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.892 27.327 -4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.644 27.697 -2.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.123 28.526 -2.905 1.00 0.00 H new ATOM 474 N VAL A 35 4.284 24.264 0.741 1.00 0.00 N ATOM 475 CA VAL A 35 3.393 23.608 -0.208 1.00 0.00 C ATOM 476 C VAL A 35 3.967 23.652 -1.620 1.00 0.00 C ATOM 477 O VAL A 35 4.072 24.718 -2.226 1.00 0.00 O ATOM 478 CB VAL A 35 1.999 24.262 -0.212 1.00 0.00 C ATOM 479 CG1 VAL A 35 1.067 23.526 -1.164 1.00 0.00 C ATOM 480 CG2 VAL A 35 1.421 24.293 1.195 1.00 0.00 C ATOM 0 H VAL A 35 3.870 25.058 1.229 1.00 0.00 H new ATOM 0 HA VAL A 35 3.298 22.570 0.111 1.00 0.00 H new ATOM 0 HB VAL A 35 2.100 25.290 -0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.086 24.002 -1.154 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.477 23.561 -2.173 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.969 22.488 -0.847 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.436 24.759 1.173 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.333 23.275 1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.080 24.868 1.846 1.00 0.00 H new ATOM 490 N ALA A 36 4.336 22.485 -2.139 1.00 0.00 N ATOM 491 CA ALA A 36 4.897 22.390 -3.481 1.00 0.00 C ATOM 492 C ALA A 36 4.595 21.032 -4.107 1.00 0.00 C ATOM 493 O ALA A 36 4.523 20.010 -3.425 1.00 0.00 O ATOM 494 CB ALA A 36 6.398 22.634 -3.445 1.00 0.00 C ATOM 0 H ALA A 36 4.256 21.593 -1.651 1.00 0.00 H new ATOM 0 HA ALA A 36 4.430 23.158 -4.098 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.803 22.560 -4.454 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.595 23.629 -3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.873 21.888 -2.808 1.00 0.00 H new ATOM 500 N PRO A 37 4.414 21.019 -5.436 1.00 0.00 N ATOM 501 CA PRO A 37 4.117 19.793 -6.182 1.00 0.00 C ATOM 502 C PRO A 37 5.310 18.844 -6.236 1.00 0.00 C ATOM 503 O PRO A 37 6.395 19.219 -6.682 1.00 0.00 O ATOM 504 CB PRO A 37 3.777 20.304 -7.584 1.00 0.00 C ATOM 505 CG PRO A 37 4.489 21.608 -7.695 1.00 0.00 C ATOM 506 CD PRO A 37 4.486 22.200 -6.312 1.00 0.00 C ATOM 0 HA PRO A 37 3.316 19.217 -5.718 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.109 19.605 -8.351 1.00 0.00 H new ATOM 0 HB3 PRO A 37 2.701 20.428 -7.710 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.507 21.467 -8.057 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.987 22.268 -8.403 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.386 22.786 -6.124 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.635 22.865 -6.161 1.00 0.00 H new ATOM 514 N VAL A 38 5.102 17.613 -5.780 1.00 0.00 N ATOM 515 CA VAL A 38 6.160 16.609 -5.779 1.00 0.00 C ATOM 516 C VAL A 38 5.773 15.401 -6.624 1.00 0.00 C ATOM 517 O VAL A 38 4.670 15.338 -7.165 1.00 0.00 O ATOM 518 CB VAL A 38 6.485 16.139 -4.348 1.00 0.00 C ATOM 519 CG1 VAL A 38 6.674 17.332 -3.424 1.00 0.00 C ATOM 520 CG2 VAL A 38 5.391 15.219 -3.829 1.00 0.00 C ATOM 0 H VAL A 38 4.211 17.287 -5.407 1.00 0.00 H new ATOM 0 HA VAL A 38 7.044 17.080 -6.209 1.00 0.00 H new ATOM 0 HB VAL A 38 7.419 15.578 -4.371 1.00 0.00 H new ATOM 0 HG11 VAL A 38 6.903 16.980 -2.418 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.496 17.948 -3.789 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.759 17.924 -3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 38 5.637 14.896 -2.817 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.441 15.753 -3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.310 14.347 -4.478 1.00 0.00 H new ATOM 530 N GLU A 39 6.689 14.444 -6.732 1.00 0.00 N ATOM 531 CA GLU A 39 6.443 13.237 -7.512 1.00 0.00 C ATOM 532 C GLU A 39 7.018 12.009 -6.812 1.00 0.00 C ATOM 533 O GLU A 39 8.135 12.042 -6.296 1.00 0.00 O ATOM 534 CB GLU A 39 7.052 13.372 -8.909 1.00 0.00 C ATOM 535 CG GLU A 39 6.713 12.217 -9.836 1.00 0.00 C ATOM 536 CD GLU A 39 5.369 12.391 -10.517 1.00 0.00 C ATOM 537 OE1 GLU A 39 4.342 12.038 -9.900 1.00 0.00 O ATOM 538 OE2 GLU A 39 5.344 12.880 -11.666 1.00 0.00 O ATOM 0 H GLU A 39 7.607 14.481 -6.290 1.00 0.00 H new ATOM 0 HA GLU A 39 5.364 13.110 -7.604 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.704 14.302 -9.359 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.136 13.447 -8.818 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.491 12.124 -10.594 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.710 11.288 -9.266 1.00 0.00 H new ATOM 545 N TRP A 40 6.246 10.928 -6.797 1.00 0.00 N ATOM 546 CA TRP A 40 6.678 9.690 -6.160 1.00 0.00 C ATOM 547 C TRP A 40 7.302 8.742 -7.178 1.00 0.00 C ATOM 548 O TRP A 40 6.832 8.634 -8.311 1.00 0.00 O ATOM 549 CB TRP A 40 5.495 9.009 -5.469 1.00 0.00 C ATOM 550 CG TRP A 40 4.853 9.859 -4.415 1.00 0.00 C ATOM 551 CD1 TRP A 40 4.025 10.927 -4.616 1.00 0.00 C ATOM 552 CD2 TRP A 40 4.986 9.714 -2.997 1.00 0.00 C ATOM 553 NE1 TRP A 40 3.637 11.454 -3.408 1.00 0.00 N ATOM 554 CE2 TRP A 40 4.212 10.727 -2.399 1.00 0.00 C ATOM 555 CE3 TRP A 40 5.683 8.825 -2.174 1.00 0.00 C ATOM 556 CZ2 TRP A 40 4.118 10.875 -1.018 1.00 0.00 C ATOM 557 CZ3 TRP A 40 5.589 8.973 -0.803 1.00 0.00 C ATOM 558 CH2 TRP A 40 4.811 9.991 -0.236 1.00 0.00 C ATOM 0 H TRP A 40 5.318 10.884 -7.219 1.00 0.00 H new ATOM 0 HA TRP A 40 7.433 9.939 -5.414 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.748 8.746 -6.218 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.835 8.077 -5.017 1.00 0.00 H new ATOM 0 HD1 TRP A 40 3.720 11.302 -5.582 1.00 0.00 H new ATOM 0 HE1 TRP A 40 3.020 12.257 -3.283 1.00 0.00 H new ATOM 0 HE3 TRP A 40 6.284 8.036 -2.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.519 11.660 -0.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.124 8.292 -0.158 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.757 10.080 0.839 1.00 0.00 H new ATOM 569 N LYS A 41 8.363 8.056 -6.768 1.00 0.00 N ATOM 570 CA LYS A 41 9.052 7.115 -7.644 1.00 0.00 C ATOM 571 C LYS A 41 9.248 5.770 -6.951 1.00 0.00 C ATOM 572 O LYS A 41 9.425 5.707 -5.734 1.00 0.00 O ATOM 573 CB LYS A 41 10.407 7.683 -8.071 1.00 0.00 C ATOM 574 CG LYS A 41 10.355 8.470 -9.369 1.00 0.00 C ATOM 575 CD LYS A 41 11.658 8.358 -10.142 1.00 0.00 C ATOM 576 CE LYS A 41 11.554 9.018 -11.509 1.00 0.00 C ATOM 577 NZ LYS A 41 12.886 9.446 -12.020 1.00 0.00 N ATOM 0 H LYS A 41 8.765 8.134 -5.834 1.00 0.00 H new ATOM 0 HA LYS A 41 8.434 6.961 -8.529 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.787 8.329 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.117 6.863 -8.181 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.533 8.104 -9.985 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.149 9.518 -9.152 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.462 8.824 -9.572 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.921 7.307 -10.263 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.100 8.322 -12.215 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.894 9.883 -11.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.810 9.686 -13.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.210 10.280 -11.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.570 8.672 -11.899 1.00 0.00 H new ATOM 591 N LYS A 42 9.218 4.697 -7.733 1.00 0.00 N ATOM 592 CA LYS A 42 9.395 3.353 -7.196 1.00 0.00 C ATOM 593 C LYS A 42 10.686 2.727 -7.713 1.00 0.00 C ATOM 594 O LYS A 42 10.880 1.515 -7.621 1.00 0.00 O ATOM 595 CB LYS A 42 8.202 2.471 -7.571 1.00 0.00 C ATOM 596 CG LYS A 42 8.329 1.038 -7.084 1.00 0.00 C ATOM 597 CD LYS A 42 6.972 0.362 -6.980 1.00 0.00 C ATOM 598 CE LYS A 42 7.111 -1.136 -6.752 1.00 0.00 C ATOM 599 NZ LYS A 42 7.703 -1.824 -7.933 1.00 0.00 N ATOM 0 H LYS A 42 9.073 4.732 -8.742 1.00 0.00 H new ATOM 0 HA LYS A 42 9.457 3.427 -6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.293 2.908 -7.156 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.089 2.469 -8.655 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.965 0.476 -7.767 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.818 1.026 -6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.406 0.805 -6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.404 0.541 -7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.736 -1.314 -5.877 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.132 -1.563 -6.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.492 -2.841 -7.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.297 -1.428 -8.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.734 -1.684 -7.936 1.00 0.00 H new ATOM 613 N GLY A 43 11.568 3.561 -8.256 1.00 0.00 N ATOM 614 CA GLY A 43 12.830 3.070 -8.778 1.00 0.00 C ATOM 615 C GLY A 43 13.318 3.875 -9.966 1.00 0.00 C ATOM 616 O GLY A 43 13.158 5.094 -10.026 1.00 0.00 O ATOM 0 H GLY A 43 11.431 4.568 -8.344 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.582 3.099 -7.989 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.717 2.026 -9.072 1.00 0.00 H new ATOM 620 N PRO A 44 13.931 3.186 -10.940 1.00 0.00 N ATOM 621 CA PRO A 44 14.458 3.825 -12.150 1.00 0.00 C ATOM 622 C PRO A 44 13.351 4.328 -13.069 1.00 0.00 C ATOM 623 O PRO A 44 13.618 4.823 -14.164 1.00 0.00 O ATOM 624 CB PRO A 44 15.247 2.702 -12.829 1.00 0.00 C ATOM 625 CG PRO A 44 14.615 1.445 -12.339 1.00 0.00 C ATOM 626 CD PRO A 44 14.157 1.731 -10.936 1.00 0.00 C ATOM 0 HA PRO A 44 15.057 4.706 -11.918 1.00 0.00 H new ATOM 0 HB2 PRO A 44 15.188 2.777 -13.915 1.00 0.00 H new ATOM 0 HB3 PRO A 44 16.303 2.744 -12.563 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.776 1.158 -12.972 1.00 0.00 H new ATOM 0 HG3 PRO A 44 15.325 0.618 -12.357 1.00 0.00 H new ATOM 0 HD2 PRO A 44 13.247 1.184 -10.691 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.909 1.443 -10.201 1.00 0.00 H new ATOM 634 N GLU A 45 12.108 4.199 -12.616 1.00 0.00 N ATOM 635 CA GLU A 45 10.960 4.641 -13.400 1.00 0.00 C ATOM 636 C GLU A 45 10.165 5.705 -12.648 1.00 0.00 C ATOM 637 O GLU A 45 10.496 6.060 -11.516 1.00 0.00 O ATOM 638 CB GLU A 45 10.055 3.454 -13.734 1.00 0.00 C ATOM 639 CG GLU A 45 10.403 2.774 -15.048 1.00 0.00 C ATOM 640 CD GLU A 45 10.219 3.688 -16.244 1.00 0.00 C ATOM 641 OE1 GLU A 45 9.090 4.181 -16.445 1.00 0.00 O ATOM 642 OE2 GLU A 45 11.204 3.909 -16.979 1.00 0.00 O ATOM 0 H GLU A 45 11.870 3.793 -11.711 1.00 0.00 H new ATOM 0 HA GLU A 45 11.332 5.077 -14.327 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.117 2.722 -12.928 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.021 3.796 -13.774 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.437 2.431 -15.013 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.778 1.889 -15.172 1.00 0.00 H new ATOM 649 N THR A 46 9.114 6.211 -13.285 1.00 0.00 N ATOM 650 CA THR A 46 8.273 7.235 -12.679 1.00 0.00 C ATOM 651 C THR A 46 6.842 6.738 -12.504 1.00 0.00 C ATOM 652 O THR A 46 6.296 6.065 -13.379 1.00 0.00 O ATOM 653 CB THR A 46 8.257 8.522 -13.524 1.00 0.00 C ATOM 654 OG1 THR A 46 9.598 8.926 -13.827 1.00 0.00 O ATOM 655 CG2 THR A 46 7.538 9.643 -12.789 1.00 0.00 C ATOM 0 H THR A 46 8.825 5.928 -14.221 1.00 0.00 H new ATOM 0 HA THR A 46 8.701 7.457 -11.701 1.00 0.00 H new ATOM 0 HB THR A 46 7.722 8.315 -14.451 1.00 0.00 H new ATOM 0 HG1 THR A 46 9.579 9.744 -14.366 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.539 10.542 -13.406 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.510 9.344 -12.586 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.049 9.848 -11.848 1.00 0.00 H new ATOM 663 N LEU A 47 6.239 7.074 -11.369 1.00 0.00 N ATOM 664 CA LEU A 47 4.869 6.663 -11.080 1.00 0.00 C ATOM 665 C LEU A 47 3.890 7.801 -11.350 1.00 0.00 C ATOM 666 O LEU A 47 4.279 8.868 -11.824 1.00 0.00 O ATOM 667 CB LEU A 47 4.750 6.206 -9.625 1.00 0.00 C ATOM 668 CG LEU A 47 5.752 5.144 -9.170 1.00 0.00 C ATOM 669 CD1 LEU A 47 5.878 5.144 -7.654 1.00 0.00 C ATOM 670 CD2 LEU A 47 5.337 3.769 -9.673 1.00 0.00 C ATOM 0 H LEU A 47 6.677 7.630 -10.634 1.00 0.00 H new ATOM 0 HA LEU A 47 4.619 5.831 -11.738 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.859 7.079 -8.981 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.744 5.818 -9.468 1.00 0.00 H new ATOM 0 HG LEU A 47 6.726 5.385 -9.595 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.595 4.382 -7.349 1.00 0.00 H new ATOM 0 HD12 LEU A 47 6.222 6.122 -7.318 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.907 4.928 -7.208 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.061 3.026 -9.340 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.352 3.519 -9.278 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.299 3.776 -10.762 1.00 0.00 H new ATOM 682 N ARG A 48 2.619 7.566 -11.042 1.00 0.00 N ATOM 683 CA ARG A 48 1.584 8.572 -11.250 1.00 0.00 C ATOM 684 C ARG A 48 0.398 8.332 -10.321 1.00 0.00 C ATOM 685 O ARG A 48 0.285 7.273 -9.703 1.00 0.00 O ATOM 686 CB ARG A 48 1.116 8.559 -12.706 1.00 0.00 C ATOM 687 CG ARG A 48 2.016 9.348 -13.643 1.00 0.00 C ATOM 688 CD ARG A 48 1.481 9.344 -15.066 1.00 0.00 C ATOM 689 NE ARG A 48 1.920 8.168 -15.812 1.00 0.00 N ATOM 690 CZ ARG A 48 3.186 7.935 -16.138 1.00 0.00 C ATOM 691 NH1 ARG A 48 4.134 8.793 -15.785 1.00 0.00 N ATOM 692 NH2 ARG A 48 3.507 6.843 -16.819 1.00 0.00 N ATOM 0 H ARG A 48 2.281 6.688 -10.648 1.00 0.00 H new ATOM 0 HA ARG A 48 2.011 9.549 -11.021 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.062 7.527 -13.052 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.106 8.966 -12.758 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.101 10.375 -13.288 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.019 8.922 -13.629 1.00 0.00 H new ATOM 0 HD2 ARG A 48 0.392 9.373 -15.044 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.814 10.245 -15.581 1.00 0.00 H new ATOM 0 HE ARG A 48 1.216 7.488 -16.098 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.891 9.634 -15.262 1.00 0.00 H new ATOM 0 HH12 ARG A 48 5.106 8.611 -16.037 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.781 6.181 -17.093 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.480 6.665 -17.069 1.00 0.00 H new ATOM 706 N ASP A 49 -0.483 9.322 -10.228 1.00 0.00 N ATOM 707 CA ASP A 49 -1.662 9.218 -9.375 1.00 0.00 C ATOM 708 C ASP A 49 -2.914 8.961 -10.207 1.00 0.00 C ATOM 709 O ASP A 49 -3.350 9.819 -10.972 1.00 0.00 O ATOM 710 CB ASP A 49 -1.835 10.495 -8.551 1.00 0.00 C ATOM 711 CG ASP A 49 -2.521 11.599 -9.332 1.00 0.00 C ATOM 712 OD1 ASP A 49 -2.037 11.934 -10.434 1.00 0.00 O ATOM 713 OD2 ASP A 49 -3.540 12.128 -8.842 1.00 0.00 O ATOM 0 H ASP A 49 -0.404 10.205 -10.732 1.00 0.00 H new ATOM 0 HA ASP A 49 -1.518 8.375 -8.699 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.417 10.271 -7.657 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.858 10.844 -8.217 1.00 0.00 H new ATOM 756 N TYR A 53 -2.144 3.183 -7.608 1.00 0.00 N ATOM 757 CA TYR A 53 -1.391 4.116 -6.779 1.00 0.00 C ATOM 758 C TYR A 53 -2.183 5.398 -6.544 1.00 0.00 C ATOM 759 O TYR A 53 -2.402 6.184 -7.466 1.00 0.00 O ATOM 760 CB TYR A 53 -0.049 4.446 -7.436 1.00 0.00 C ATOM 761 CG TYR A 53 0.943 3.306 -7.393 1.00 0.00 C ATOM 762 CD1 TYR A 53 1.749 3.102 -6.280 1.00 0.00 C ATOM 763 CD2 TYR A 53 1.075 2.433 -8.466 1.00 0.00 C ATOM 764 CE1 TYR A 53 2.657 2.062 -6.236 1.00 0.00 C ATOM 765 CE2 TYR A 53 1.979 1.389 -8.431 1.00 0.00 C ATOM 766 CZ TYR A 53 2.768 1.208 -7.314 1.00 0.00 C ATOM 767 OH TYR A 53 3.671 0.171 -7.275 1.00 0.00 O ATOM 0 HA TYR A 53 -1.210 3.641 -5.815 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.222 4.727 -8.475 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.386 5.314 -6.939 1.00 0.00 H new ATOM 0 HD1 TYR A 53 1.664 3.768 -5.434 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.460 2.573 -9.343 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.276 1.918 -5.363 1.00 0.00 H new ATOM 0 HE2 TYR A 53 2.067 0.719 -9.273 1.00 0.00 H new ATOM 0 HH TYR A 53 3.623 -0.336 -8.112 1.00 0.00 H new ATOM 777 N SER A 54 -2.610 5.603 -5.302 1.00 0.00 N ATOM 778 CA SER A 54 -3.381 6.787 -4.944 1.00 0.00 C ATOM 779 C SER A 54 -2.595 7.679 -3.988 1.00 0.00 C ATOM 780 O SER A 54 -2.269 7.276 -2.870 1.00 0.00 O ATOM 781 CB SER A 54 -4.711 6.382 -4.304 1.00 0.00 C ATOM 782 OG SER A 54 -5.729 6.255 -5.281 1.00 0.00 O ATOM 0 H SER A 54 -2.435 4.964 -4.527 1.00 0.00 H new ATOM 0 HA SER A 54 -3.581 7.349 -5.856 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.591 5.437 -3.775 1.00 0.00 H new ATOM 0 HB3 SER A 54 -5.004 7.127 -3.564 1.00 0.00 H new ATOM 0 HG SER A 54 -6.568 5.994 -4.847 1.00 0.00 H new ATOM 788 N LEU A 55 -2.293 8.893 -4.435 1.00 0.00 N ATOM 789 CA LEU A 55 -1.544 9.844 -3.621 1.00 0.00 C ATOM 790 C LEU A 55 -2.259 11.190 -3.559 1.00 0.00 C ATOM 791 O LEU A 55 -2.551 11.798 -4.589 1.00 0.00 O ATOM 792 CB LEU A 55 -0.134 10.029 -4.184 1.00 0.00 C ATOM 793 CG LEU A 55 0.014 9.848 -5.695 1.00 0.00 C ATOM 794 CD1 LEU A 55 1.142 10.717 -6.228 1.00 0.00 C ATOM 795 CD2 LEU A 55 0.259 8.385 -6.036 1.00 0.00 C ATOM 0 H LEU A 55 -2.555 9.242 -5.357 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.475 9.443 -2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 55 0.212 11.029 -3.922 1.00 0.00 H new ATOM 0 HB3 LEU A 55 0.530 9.322 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.915 10.161 -6.172 1.00 0.00 H new ATOM 0 HD11 LEU A 55 1.233 10.575 -7.305 1.00 0.00 H new ATOM 0 HD12 LEU A 55 0.925 11.764 -6.017 1.00 0.00 H new ATOM 0 HD13 LEU A 55 2.078 10.435 -5.745 1.00 0.00 H new ATOM 0 HD21 LEU A 55 0.362 8.275 -7.116 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.173 8.046 -5.548 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -0.582 7.785 -5.689 1.00 0.00 H new ATOM 807 N LYS A 56 -2.538 11.651 -2.344 1.00 0.00 N ATOM 808 CA LYS A 56 -3.216 12.926 -2.147 1.00 0.00 C ATOM 809 C LYS A 56 -2.289 13.937 -1.479 1.00 0.00 C ATOM 810 O LYS A 56 -1.651 13.635 -0.471 1.00 0.00 O ATOM 811 CB LYS A 56 -4.474 12.732 -1.297 1.00 0.00 C ATOM 812 CG LYS A 56 -5.180 14.032 -0.950 1.00 0.00 C ATOM 813 CD LYS A 56 -6.083 14.495 -2.081 1.00 0.00 C ATOM 814 CE LYS A 56 -6.373 15.985 -1.987 1.00 0.00 C ATOM 815 NZ LYS A 56 -7.502 16.273 -1.060 1.00 0.00 N ATOM 0 H LYS A 56 -2.305 11.160 -1.481 1.00 0.00 H new ATOM 0 HA LYS A 56 -3.502 13.312 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -5.167 12.083 -1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.204 12.218 -0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.771 13.896 -0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.440 14.803 -0.735 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -5.611 14.275 -3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -7.020 13.938 -2.052 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.480 16.508 -1.645 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -6.609 16.372 -2.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -7.668 17.299 -1.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -8.361 15.795 -1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -7.267 15.926 -0.108 1.00 0.00 H new ATOM 829 N GLN A 57 -2.222 15.137 -2.046 1.00 0.00 N ATOM 830 CA GLN A 57 -1.374 16.192 -1.504 1.00 0.00 C ATOM 831 C GLN A 57 -2.152 17.068 -0.527 1.00 0.00 C ATOM 832 O GLN A 57 -3.362 17.245 -0.665 1.00 0.00 O ATOM 833 CB GLN A 57 -0.805 17.050 -2.635 1.00 0.00 C ATOM 834 CG GLN A 57 -0.266 18.393 -2.168 1.00 0.00 C ATOM 835 CD GLN A 57 0.729 18.992 -3.142 1.00 0.00 C ATOM 836 OE1 GLN A 57 0.467 19.077 -4.342 1.00 0.00 O ATOM 837 NE2 GLN A 57 1.879 19.414 -2.630 1.00 0.00 N ATOM 0 H GLN A 57 -2.745 15.403 -2.881 1.00 0.00 H new ATOM 0 HA GLN A 57 -0.551 15.721 -0.966 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -0.005 16.499 -3.130 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -1.584 17.219 -3.379 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -1.096 19.086 -2.030 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.211 18.271 -1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 57 2.055 19.324 -1.629 1.00 0.00 H new ATOM 0 HE22 GLN A 57 2.586 19.828 -3.237 1.00 0.00 H new ATOM 846 N ASP A 58 -1.449 17.612 0.460 1.00 0.00 N ATOM 847 CA ASP A 58 -2.073 18.471 1.460 1.00 0.00 C ATOM 848 C ASP A 58 -1.098 19.540 1.943 1.00 0.00 C ATOM 849 O ASP A 58 0.066 19.559 1.545 1.00 0.00 O ATOM 850 CB ASP A 58 -2.563 17.636 2.645 1.00 0.00 C ATOM 851 CG ASP A 58 -3.746 18.270 3.350 1.00 0.00 C ATOM 852 OD1 ASP A 58 -4.819 18.386 2.721 1.00 0.00 O ATOM 853 OD2 ASP A 58 -3.599 18.649 4.530 1.00 0.00 O ATOM 0 H ASP A 58 -0.447 17.474 0.589 1.00 0.00 H new ATOM 0 HA ASP A 58 -2.926 18.967 0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.842 16.642 2.295 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.747 17.506 3.356 1.00 0.00 H new ATOM 858 N GLY A 59 -1.583 20.431 2.803 1.00 0.00 N ATOM 859 CA GLY A 59 -0.742 21.492 3.326 1.00 0.00 C ATOM 860 C GLY A 59 0.626 20.993 3.748 1.00 0.00 C ATOM 861 O GLY A 59 0.768 20.357 4.793 1.00 0.00 O ATOM 0 H GLY A 59 -2.543 20.437 3.147 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -0.625 22.266 2.567 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.236 21.955 4.180 1.00 0.00 H new ATOM 865 N THR A 60 1.636 21.280 2.933 1.00 0.00 N ATOM 866 CA THR A 60 2.999 20.853 3.226 1.00 0.00 C ATOM 867 C THR A 60 3.024 19.430 3.771 1.00 0.00 C ATOM 868 O THR A 60 3.876 19.084 4.590 1.00 0.00 O ATOM 869 CB THR A 60 3.675 21.792 4.243 1.00 0.00 C ATOM 870 OG1 THR A 60 3.118 21.586 5.546 1.00 0.00 O ATOM 871 CG2 THR A 60 3.499 23.248 3.836 1.00 0.00 C ATOM 0 H THR A 60 1.536 21.806 2.065 1.00 0.00 H new ATOM 0 HA THR A 60 3.551 20.889 2.287 1.00 0.00 H new ATOM 0 HB THR A 60 4.740 21.563 4.263 1.00 0.00 H new ATOM 0 HG1 THR A 60 2.233 21.173 5.462 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.985 23.892 4.569 1.00 0.00 H new ATOM 0 HG22 THR A 60 3.950 23.409 2.857 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.437 23.487 3.790 1.00 0.00 H new ATOM 879 N ARG A 61 2.086 18.608 3.312 1.00 0.00 N ATOM 880 CA ARG A 61 2.002 17.222 3.755 1.00 0.00 C ATOM 881 C ARG A 61 1.367 16.346 2.679 1.00 0.00 C ATOM 882 O ARG A 61 0.214 16.551 2.297 1.00 0.00 O ATOM 883 CB ARG A 61 1.192 17.126 5.049 1.00 0.00 C ATOM 884 CG ARG A 61 2.029 17.300 6.305 1.00 0.00 C ATOM 885 CD ARG A 61 1.156 17.413 7.545 1.00 0.00 C ATOM 886 NE ARG A 61 1.832 18.121 8.628 1.00 0.00 N ATOM 887 CZ ARG A 61 1.408 18.117 9.887 1.00 0.00 C ATOM 888 NH1 ARG A 61 0.315 17.444 10.219 1.00 0.00 N ATOM 889 NH2 ARG A 61 2.078 18.787 10.817 1.00 0.00 N ATOM 0 H ARG A 61 1.374 18.878 2.634 1.00 0.00 H new ATOM 0 HA ARG A 61 3.015 16.864 3.941 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.410 17.885 5.035 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.695 16.157 5.085 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.707 16.453 6.412 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.647 18.193 6.211 1.00 0.00 H new ATOM 0 HD2 ARG A 61 0.233 17.934 7.292 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.876 16.415 7.883 1.00 0.00 H new ATOM 0 HE ARG A 61 2.677 18.648 8.406 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -0.202 16.928 9.507 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -0.009 17.442 11.186 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.919 19.306 10.565 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.751 18.783 11.783 1.00 0.00 H new ATOM 903 N CYS A 62 2.126 15.369 2.194 1.00 0.00 N ATOM 904 CA CYS A 62 1.639 14.462 1.161 1.00 0.00 C ATOM 905 C CYS A 62 1.388 13.071 1.733 1.00 0.00 C ATOM 906 O CYS A 62 1.985 12.687 2.738 1.00 0.00 O ATOM 907 CB CYS A 62 2.642 14.381 0.010 1.00 0.00 C ATOM 908 SG CYS A 62 2.875 15.939 -0.878 1.00 0.00 S ATOM 0 H CYS A 62 3.081 15.185 2.500 1.00 0.00 H new ATOM 0 HA CYS A 62 0.695 14.855 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.604 14.052 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 62 2.309 13.620 -0.695 1.00 0.00 H new ATOM 0 HG CYS A 62 3.887 15.831 -1.686 1.00 0.00 H new ATOM 914 N GLU A 63 0.501 12.321 1.086 1.00 0.00 N ATOM 915 CA GLU A 63 0.170 10.973 1.533 1.00 0.00 C ATOM 916 C GLU A 63 0.080 10.015 0.349 1.00 0.00 C ATOM 917 O GLU A 63 -0.702 10.228 -0.579 1.00 0.00 O ATOM 918 CB GLU A 63 -1.152 10.977 2.303 1.00 0.00 C ATOM 919 CG GLU A 63 -1.557 9.609 2.824 1.00 0.00 C ATOM 920 CD GLU A 63 -2.822 9.653 3.659 1.00 0.00 C ATOM 921 OE1 GLU A 63 -2.777 10.214 4.774 1.00 0.00 O ATOM 922 OE2 GLU A 63 -3.857 9.127 3.198 1.00 0.00 O ATOM 0 H GLU A 63 -0.001 12.624 0.251 1.00 0.00 H new ATOM 0 HA GLU A 63 0.966 10.631 2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.071 11.667 3.143 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -1.940 11.357 1.653 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.706 8.933 1.982 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -0.745 9.198 3.423 1.00 0.00 H new ATOM 929 N LEU A 64 0.884 8.958 0.389 1.00 0.00 N ATOM 930 CA LEU A 64 0.896 7.966 -0.681 1.00 0.00 C ATOM 931 C LEU A 64 0.225 6.672 -0.230 1.00 0.00 C ATOM 932 O LEU A 64 0.547 6.130 0.827 1.00 0.00 O ATOM 933 CB LEU A 64 2.332 7.681 -1.123 1.00 0.00 C ATOM 934 CG LEU A 64 2.521 6.492 -2.066 1.00 0.00 C ATOM 935 CD1 LEU A 64 1.868 6.768 -3.411 1.00 0.00 C ATOM 936 CD2 LEU A 64 4.000 6.181 -2.242 1.00 0.00 C ATOM 0 H LEU A 64 1.535 8.766 1.150 1.00 0.00 H new ATOM 0 HA LEU A 64 0.336 8.370 -1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 64 2.724 8.573 -1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.938 7.513 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 64 2.038 5.621 -1.623 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.013 5.911 -4.069 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.801 6.940 -3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.321 7.651 -3.861 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.116 5.332 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.507 7.050 -2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.438 5.938 -1.274 1.00 0.00 H new ATOM 948 N GLN A 65 -0.708 6.182 -1.040 1.00 0.00 N ATOM 949 CA GLN A 65 -1.423 4.951 -0.725 1.00 0.00 C ATOM 950 C GLN A 65 -1.336 3.960 -1.881 1.00 0.00 C ATOM 951 O GLN A 65 -1.701 4.279 -3.013 1.00 0.00 O ATOM 952 CB GLN A 65 -2.888 5.254 -0.407 1.00 0.00 C ATOM 953 CG GLN A 65 -3.120 5.696 1.029 1.00 0.00 C ATOM 954 CD GLN A 65 -4.515 5.367 1.523 1.00 0.00 C ATOM 955 OE1 GLN A 65 -4.792 4.239 1.930 1.00 0.00 O ATOM 956 NE2 GLN A 65 -5.402 6.355 1.492 1.00 0.00 N ATOM 0 H GLN A 65 -0.986 6.618 -1.919 1.00 0.00 H new ATOM 0 HA GLN A 65 -0.954 4.502 0.151 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.244 6.034 -1.080 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.486 4.364 -0.606 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -2.387 5.215 1.676 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -2.956 6.771 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -5.129 7.275 1.146 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.356 6.194 1.814 1.00 0.00 H new ATOM 965 N ILE A 66 -0.852 2.758 -1.588 1.00 0.00 N ATOM 966 CA ILE A 66 -0.718 1.721 -2.604 1.00 0.00 C ATOM 967 C ILE A 66 -1.790 0.649 -2.439 1.00 0.00 C ATOM 968 O ILE A 66 -1.749 -0.146 -1.499 1.00 0.00 O ATOM 969 CB ILE A 66 0.670 1.055 -2.550 1.00 0.00 C ATOM 970 CG1 ILE A 66 1.770 2.116 -2.607 1.00 0.00 C ATOM 971 CG2 ILE A 66 0.825 0.061 -3.690 1.00 0.00 C ATOM 972 CD1 ILE A 66 3.053 1.694 -1.926 1.00 0.00 C ATOM 0 H ILE A 66 -0.546 2.478 -0.656 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.840 2.209 -3.571 1.00 0.00 H new ATOM 0 HB ILE A 66 0.761 0.514 -1.608 1.00 0.00 H new ATOM 0 HG12 ILE A 66 1.982 2.352 -3.650 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.405 3.031 -2.141 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.811 -0.401 -3.638 1.00 0.00 H new ATOM 0 HG22 ILE A 66 0.058 -0.709 -3.608 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.717 0.580 -4.642 1.00 0.00 H new ATOM 0 HD11 ILE A 66 3.788 2.495 -2.006 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.855 1.486 -0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 66 3.442 0.796 -2.406 1.00 0.00 H new ATOM 984 N HIS A 67 -2.749 0.631 -3.360 1.00 0.00 N ATOM 985 CA HIS A 67 -3.831 -0.345 -3.318 1.00 0.00 C ATOM 986 C HIS A 67 -3.376 -1.686 -3.887 1.00 0.00 C ATOM 987 O HIS A 67 -2.576 -1.735 -4.821 1.00 0.00 O ATOM 988 CB HIS A 67 -5.041 0.169 -4.099 1.00 0.00 C ATOM 989 CG HIS A 67 -5.663 1.393 -3.501 1.00 0.00 C ATOM 990 ND1 HIS A 67 -6.474 1.358 -2.386 1.00 0.00 N ATOM 991 CD2 HIS A 67 -5.588 2.694 -3.868 1.00 0.00 C ATOM 992 CE1 HIS A 67 -6.872 2.583 -2.094 1.00 0.00 C ATOM 993 NE2 HIS A 67 -6.348 3.413 -2.978 1.00 0.00 N ATOM 0 H HIS A 67 -2.798 1.281 -4.144 1.00 0.00 H new ATOM 0 HA HIS A 67 -4.116 -0.490 -2.276 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -4.736 0.389 -5.122 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -5.791 -0.620 -4.153 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -5.034 3.092 -4.705 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -7.516 2.859 -1.272 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -6.485 4.424 -2.997 1.00 0.00 H new ATOM 1002 N ASP A 68 -3.891 -2.770 -3.318 1.00 0.00 N ATOM 1003 CA ASP A 68 -3.537 -4.111 -3.769 1.00 0.00 C ATOM 1004 C ASP A 68 -2.036 -4.349 -3.642 1.00 0.00 C ATOM 1005 O ASP A 68 -1.376 -4.747 -4.603 1.00 0.00 O ATOM 1006 CB ASP A 68 -3.978 -4.317 -5.218 1.00 0.00 C ATOM 1007 CG ASP A 68 -4.306 -5.766 -5.523 1.00 0.00 C ATOM 1008 OD1 ASP A 68 -4.993 -6.405 -4.699 1.00 0.00 O ATOM 1009 OD2 ASP A 68 -3.874 -6.261 -6.585 1.00 0.00 O ATOM 0 H ASP A 68 -4.555 -2.747 -2.544 1.00 0.00 H new ATOM 0 HA ASP A 68 -4.055 -4.830 -3.134 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -4.853 -3.699 -5.420 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -3.187 -3.978 -5.887 1.00 0.00 H new ATOM 1014 N LEU A 69 -1.501 -4.101 -2.451 1.00 0.00 N ATOM 1015 CA LEU A 69 -0.076 -4.288 -2.199 1.00 0.00 C ATOM 1016 C LEU A 69 0.392 -5.651 -2.698 1.00 0.00 C ATOM 1017 O LEU A 69 -0.406 -6.452 -3.184 1.00 0.00 O ATOM 1018 CB LEU A 69 0.219 -4.151 -0.704 1.00 0.00 C ATOM 1019 CG LEU A 69 0.524 -2.737 -0.207 1.00 0.00 C ATOM 1020 CD1 LEU A 69 0.590 -2.708 1.312 1.00 0.00 C ATOM 1021 CD2 LEU A 69 1.826 -2.229 -0.809 1.00 0.00 C ATOM 0 H LEU A 69 -2.032 -3.770 -1.645 1.00 0.00 H new ATOM 0 HA LEU A 69 0.468 -3.516 -2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -0.638 -4.533 -0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.067 -4.791 -0.461 1.00 0.00 H new ATOM 0 HG LEU A 69 -0.283 -2.078 -0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.808 -1.694 1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.367 -3.029 1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 69 1.376 -3.380 1.655 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.027 -1.222 -0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.643 -2.890 -0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.742 -2.211 -1.896 1.00 0.00 H new ATOM 1033 N SER A 70 1.690 -5.907 -2.573 1.00 0.00 N ATOM 1034 CA SER A 70 2.265 -7.173 -3.014 1.00 0.00 C ATOM 1035 C SER A 70 3.713 -7.302 -2.551 1.00 0.00 C ATOM 1036 O SER A 70 4.397 -6.303 -2.330 1.00 0.00 O ATOM 1037 CB SER A 70 2.192 -7.288 -4.537 1.00 0.00 C ATOM 1038 OG SER A 70 2.082 -8.641 -4.942 1.00 0.00 O ATOM 0 H SER A 70 2.363 -5.255 -2.170 1.00 0.00 H new ATOM 0 HA SER A 70 1.686 -7.982 -2.568 1.00 0.00 H new ATOM 0 HB2 SER A 70 1.336 -6.724 -4.907 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.083 -6.843 -4.981 1.00 0.00 H new ATOM 0 HG SER A 70 2.035 -8.687 -5.920 1.00 0.00 H new ATOM 1044 N VAL A 71 4.174 -8.540 -2.408 1.00 0.00 N ATOM 1045 CA VAL A 71 5.541 -8.802 -1.973 1.00 0.00 C ATOM 1046 C VAL A 71 6.550 -8.158 -2.916 1.00 0.00 C ATOM 1047 O VAL A 71 7.720 -7.994 -2.572 1.00 0.00 O ATOM 1048 CB VAL A 71 5.824 -10.314 -1.889 1.00 0.00 C ATOM 1049 CG1 VAL A 71 5.462 -10.849 -0.513 1.00 0.00 C ATOM 1050 CG2 VAL A 71 5.064 -11.058 -2.977 1.00 0.00 C ATOM 0 H VAL A 71 3.621 -9.378 -2.587 1.00 0.00 H new ATOM 0 HA VAL A 71 5.646 -8.365 -0.980 1.00 0.00 H new ATOM 0 HB VAL A 71 6.890 -10.477 -2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 71 5.669 -11.918 -0.473 1.00 0.00 H new ATOM 0 HG12 VAL A 71 6.055 -10.336 0.244 1.00 0.00 H new ATOM 0 HG13 VAL A 71 4.403 -10.677 -0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 71 5.275 -12.125 -2.904 1.00 0.00 H new ATOM 0 HG22 VAL A 71 3.994 -10.890 -2.853 1.00 0.00 H new ATOM 0 HG23 VAL A 71 5.378 -10.693 -3.955 1.00 0.00 H new ATOM 1060 N ALA A 72 6.089 -7.794 -4.109 1.00 0.00 N ATOM 1061 CA ALA A 72 6.951 -7.166 -5.102 1.00 0.00 C ATOM 1062 C ALA A 72 7.040 -5.660 -4.878 1.00 0.00 C ATOM 1063 O ALA A 72 8.073 -5.044 -5.138 1.00 0.00 O ATOM 1064 CB ALA A 72 6.444 -7.463 -6.505 1.00 0.00 C ATOM 0 H ALA A 72 5.123 -7.924 -4.410 1.00 0.00 H new ATOM 0 HA ALA A 72 7.952 -7.583 -4.993 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.098 -6.988 -7.236 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.439 -8.541 -6.669 1.00 0.00 H new ATOM 0 HB3 ALA A 72 5.432 -7.074 -6.616 1.00 0.00 H new ATOM 1070 N ASP A 73 5.950 -5.073 -4.395 1.00 0.00 N ATOM 1071 CA ASP A 73 5.905 -3.639 -4.136 1.00 0.00 C ATOM 1072 C ASP A 73 6.874 -3.257 -3.021 1.00 0.00 C ATOM 1073 O ASP A 73 7.333 -2.118 -2.948 1.00 0.00 O ATOM 1074 CB ASP A 73 4.485 -3.211 -3.762 1.00 0.00 C ATOM 1075 CG ASP A 73 3.649 -2.854 -4.976 1.00 0.00 C ATOM 1076 OD1 ASP A 73 3.894 -3.433 -6.055 1.00 0.00 O ATOM 1077 OD2 ASP A 73 2.751 -1.996 -4.847 1.00 0.00 O ATOM 0 H ASP A 73 5.086 -5.569 -4.175 1.00 0.00 H new ATOM 0 HA ASP A 73 6.205 -3.121 -5.047 1.00 0.00 H new ATOM 0 HB2 ASP A 73 3.998 -4.017 -3.214 1.00 0.00 H new ATOM 0 HB3 ASP A 73 4.532 -2.353 -3.092 1.00 0.00 H new ATOM 1082 N ALA A 74 7.180 -4.218 -2.156 1.00 0.00 N ATOM 1083 CA ALA A 74 8.096 -3.983 -1.046 1.00 0.00 C ATOM 1084 C ALA A 74 9.497 -3.654 -1.550 1.00 0.00 C ATOM 1085 O ALA A 74 10.240 -4.540 -1.969 1.00 0.00 O ATOM 1086 CB ALA A 74 8.134 -5.196 -0.128 1.00 0.00 C ATOM 0 H ALA A 74 6.807 -5.166 -2.202 1.00 0.00 H new ATOM 0 HA ALA A 74 7.731 -3.125 -0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 74 8.822 -5.007 0.696 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.136 -5.384 0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 74 8.472 -6.067 -0.690 1.00 0.00 H new ATOM 1092 N GLY A 75 9.850 -2.373 -1.507 1.00 0.00 N ATOM 1093 CA GLY A 75 11.161 -1.950 -1.964 1.00 0.00 C ATOM 1094 C GLY A 75 11.596 -0.637 -1.343 1.00 0.00 C ATOM 1095 O GLY A 75 11.713 -0.529 -0.123 1.00 0.00 O ATOM 0 H GLY A 75 9.252 -1.621 -1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 75 11.892 -2.722 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 75 11.149 -1.849 -3.049 1.00 0.00 H new ATOM 1099 N GLU A 76 11.836 0.363 -2.185 1.00 0.00 N ATOM 1100 CA GLU A 76 12.262 1.675 -1.710 1.00 0.00 C ATOM 1101 C GLU A 76 11.569 2.788 -2.491 1.00 0.00 C ATOM 1102 O GLU A 76 11.834 2.987 -3.677 1.00 0.00 O ATOM 1103 CB GLU A 76 13.780 1.818 -1.836 1.00 0.00 C ATOM 1104 CG GLU A 76 14.318 3.118 -1.260 1.00 0.00 C ATOM 1105 CD GLU A 76 15.757 2.998 -0.796 1.00 0.00 C ATOM 1106 OE1 GLU A 76 16.544 2.305 -1.473 1.00 0.00 O ATOM 1107 OE2 GLU A 76 16.095 3.599 0.246 1.00 0.00 O ATOM 0 H GLU A 76 11.743 0.290 -3.198 1.00 0.00 H new ATOM 0 HA GLU A 76 11.981 1.762 -0.660 1.00 0.00 H new ATOM 0 HB2 GLU A 76 14.259 0.980 -1.329 1.00 0.00 H new ATOM 0 HB3 GLU A 76 14.057 1.755 -2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 76 14.247 3.902 -2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 76 13.694 3.425 -0.421 1.00 0.00 H new ATOM 1114 N TYR A 77 10.679 3.509 -1.818 1.00 0.00 N ATOM 1115 CA TYR A 77 9.945 4.599 -2.448 1.00 0.00 C ATOM 1116 C TYR A 77 10.594 5.945 -2.136 1.00 0.00 C ATOM 1117 O TYR A 77 10.764 6.309 -0.973 1.00 0.00 O ATOM 1118 CB TYR A 77 8.490 4.601 -1.978 1.00 0.00 C ATOM 1119 CG TYR A 77 7.705 3.390 -2.432 1.00 0.00 C ATOM 1120 CD1 TYR A 77 7.675 2.231 -1.666 1.00 0.00 C ATOM 1121 CD2 TYR A 77 6.996 3.405 -3.626 1.00 0.00 C ATOM 1122 CE1 TYR A 77 6.961 1.123 -2.077 1.00 0.00 C ATOM 1123 CE2 TYR A 77 6.278 2.301 -4.044 1.00 0.00 C ATOM 1124 CZ TYR A 77 6.263 1.163 -3.266 1.00 0.00 C ATOM 1125 OH TYR A 77 5.550 0.061 -3.679 1.00 0.00 O ATOM 0 H TYR A 77 10.449 3.358 -0.836 1.00 0.00 H new ATOM 0 HA TYR A 77 9.971 4.445 -3.527 1.00 0.00 H new ATOM 0 HB2 TYR A 77 8.469 4.650 -0.889 1.00 0.00 H new ATOM 0 HB3 TYR A 77 7.999 5.501 -2.347 1.00 0.00 H new ATOM 0 HD1 TYR A 77 8.219 2.196 -0.734 1.00 0.00 H new ATOM 0 HD2 TYR A 77 7.006 4.295 -4.238 1.00 0.00 H new ATOM 0 HE1 TYR A 77 6.949 0.229 -1.471 1.00 0.00 H new ATOM 0 HE2 TYR A 77 5.732 2.329 -4.975 1.00 0.00 H new ATOM 0 HH TYR A 77 6.061 -0.752 -3.482 1.00 0.00 H new ATOM 1135 N SER A 78 10.953 6.679 -3.185 1.00 0.00 N ATOM 1136 CA SER A 78 11.585 7.983 -3.024 1.00 0.00 C ATOM 1137 C SER A 78 10.712 9.086 -3.612 1.00 0.00 C ATOM 1138 O SER A 78 10.033 8.885 -4.620 1.00 0.00 O ATOM 1139 CB SER A 78 12.960 7.992 -3.696 1.00 0.00 C ATOM 1140 OG SER A 78 13.733 6.875 -3.292 1.00 0.00 O ATOM 0 H SER A 78 10.817 6.393 -4.155 1.00 0.00 H new ATOM 0 HA SER A 78 11.708 8.171 -1.957 1.00 0.00 H new ATOM 0 HB2 SER A 78 12.839 7.982 -4.779 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.486 8.913 -3.443 1.00 0.00 H new ATOM 0 HG SER A 78 14.606 6.903 -3.737 1.00 0.00 H new ATOM 1146 N CYS A 79 10.734 10.252 -2.975 1.00 0.00 N ATOM 1147 CA CYS A 79 9.943 11.389 -3.433 1.00 0.00 C ATOM 1148 C CYS A 79 10.836 12.593 -3.715 1.00 0.00 C ATOM 1149 O CYS A 79 11.475 13.129 -2.810 1.00 0.00 O ATOM 1150 CB CYS A 79 8.886 11.755 -2.391 1.00 0.00 C ATOM 1151 SG CYS A 79 7.675 12.969 -2.962 1.00 0.00 S ATOM 0 H CYS A 79 11.291 10.435 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 79 9.444 11.104 -4.359 1.00 0.00 H new ATOM 0 HB2 CYS A 79 8.361 10.849 -2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 79 9.385 12.145 -1.504 1.00 0.00 H new ATOM 0 HG CYS A 79 7.576 12.907 -4.257 1.00 0.00 H new ATOM 1157 N MET A 80 10.874 13.013 -4.975 1.00 0.00 N ATOM 1158 CA MET A 80 11.689 14.154 -5.376 1.00 0.00 C ATOM 1159 C MET A 80 10.865 15.437 -5.374 1.00 0.00 C ATOM 1160 O MET A 80 9.786 15.494 -5.965 1.00 0.00 O ATOM 1161 CB MET A 80 12.286 13.919 -6.765 1.00 0.00 C ATOM 1162 CG MET A 80 13.037 12.603 -6.889 1.00 0.00 C ATOM 1163 SD MET A 80 13.944 12.465 -8.441 1.00 0.00 S ATOM 1164 CE MET A 80 14.212 10.696 -8.520 1.00 0.00 C ATOM 0 H MET A 80 10.350 12.581 -5.736 1.00 0.00 H new ATOM 0 HA MET A 80 12.499 14.262 -4.655 1.00 0.00 H new ATOM 0 HB2 MET A 80 11.485 13.942 -7.504 1.00 0.00 H new ATOM 0 HB3 MET A 80 12.964 14.739 -7.004 1.00 0.00 H new ATOM 0 HG2 MET A 80 13.733 12.507 -6.056 1.00 0.00 H new ATOM 0 HG3 MET A 80 12.330 11.777 -6.811 1.00 0.00 H new ATOM 0 HE1 MET A 80 14.200 10.372 -9.561 1.00 0.00 H new ATOM 0 HE2 MET A 80 15.177 10.454 -8.075 1.00 0.00 H new ATOM 0 HE3 MET A 80 13.421 10.183 -7.972 1.00 0.00 H new ATOM 1174 N CYS A 81 11.380 16.464 -4.706 1.00 0.00 N ATOM 1175 CA CYS A 81 10.690 17.747 -4.627 1.00 0.00 C ATOM 1176 C CYS A 81 11.646 18.898 -4.923 1.00 0.00 C ATOM 1177 O CYS A 81 12.340 19.387 -4.033 1.00 0.00 O ATOM 1178 CB CYS A 81 10.067 17.930 -3.242 1.00 0.00 C ATOM 1179 SG CYS A 81 9.364 19.572 -2.960 1.00 0.00 S ATOM 0 H CYS A 81 12.272 16.433 -4.212 1.00 0.00 H new ATOM 0 HA CYS A 81 9.899 17.753 -5.377 1.00 0.00 H new ATOM 0 HB2 CYS A 81 9.285 17.183 -3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 81 10.827 17.737 -2.485 1.00 0.00 H new ATOM 0 HG CYS A 81 8.178 19.453 -2.441 1.00 0.00 H new ATOM 1185 N GLY A 82 11.678 19.324 -6.182 1.00 0.00 N ATOM 1186 CA GLY A 82 12.554 20.412 -6.575 1.00 0.00 C ATOM 1187 C GLY A 82 14.001 19.976 -6.699 1.00 0.00 C ATOM 1188 O GLY A 82 14.459 19.630 -7.788 1.00 0.00 O ATOM 0 H GLY A 82 11.113 18.935 -6.937 1.00 0.00 H new ATOM 0 HA2 GLY A 82 12.217 20.819 -7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 82 12.481 21.216 -5.842 1.00 0.00 H new ATOM 1192 N GLN A 83 14.721 19.995 -5.583 1.00 0.00 N ATOM 1193 CA GLN A 83 16.125 19.601 -5.573 1.00 0.00 C ATOM 1194 C GLN A 83 16.367 18.475 -4.573 1.00 0.00 C ATOM 1195 O GLN A 83 17.069 17.509 -4.871 1.00 0.00 O ATOM 1196 CB GLN A 83 17.011 20.800 -5.232 1.00 0.00 C ATOM 1197 CG GLN A 83 16.425 21.704 -4.159 1.00 0.00 C ATOM 1198 CD GLN A 83 17.182 23.010 -4.019 1.00 0.00 C ATOM 1199 OE1 GLN A 83 18.329 23.031 -3.572 1.00 0.00 O ATOM 1200 NE2 GLN A 83 16.543 24.109 -4.401 1.00 0.00 N ATOM 0 H GLN A 83 14.356 20.279 -4.674 1.00 0.00 H new ATOM 0 HA GLN A 83 16.382 19.240 -6.569 1.00 0.00 H new ATOM 0 HB2 GLN A 83 17.984 20.439 -4.899 1.00 0.00 H new ATOM 0 HB3 GLN A 83 17.180 21.385 -6.136 1.00 0.00 H new ATOM 0 HG2 GLN A 83 15.383 21.916 -4.398 1.00 0.00 H new ATOM 0 HG3 GLN A 83 16.433 21.180 -3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 83 15.593 24.046 -4.766 1.00 0.00 H new ATOM 0 HE22 GLN A 83 17.002 25.017 -4.330 1.00 0.00 H new ATOM 1209 N GLU A 84 15.780 18.606 -3.388 1.00 0.00 N ATOM 1210 CA GLU A 84 15.934 17.599 -2.344 1.00 0.00 C ATOM 1211 C GLU A 84 15.369 16.255 -2.798 1.00 0.00 C ATOM 1212 O GLU A 84 14.723 16.162 -3.841 1.00 0.00 O ATOM 1213 CB GLU A 84 15.235 18.051 -1.061 1.00 0.00 C ATOM 1214 CG GLU A 84 15.918 19.223 -0.376 1.00 0.00 C ATOM 1215 CD GLU A 84 15.623 20.547 -1.054 1.00 0.00 C ATOM 1216 OE1 GLU A 84 14.689 20.596 -1.881 1.00 0.00 O ATOM 1217 OE2 GLU A 84 16.327 21.535 -0.757 1.00 0.00 O ATOM 0 H GLU A 84 15.194 19.399 -3.127 1.00 0.00 H new ATOM 0 HA GLU A 84 16.999 17.478 -2.145 1.00 0.00 H new ATOM 0 HB2 GLU A 84 14.207 18.327 -1.295 1.00 0.00 H new ATOM 0 HB3 GLU A 84 15.190 17.212 -0.367 1.00 0.00 H new ATOM 0 HG2 GLU A 84 15.593 19.271 0.663 1.00 0.00 H new ATOM 0 HG3 GLU A 84 16.995 19.056 -0.366 1.00 0.00 H new ATOM 1224 N ARG A 85 15.620 15.218 -2.006 1.00 0.00 N ATOM 1225 CA ARG A 85 15.139 13.879 -2.326 1.00 0.00 C ATOM 1226 C ARG A 85 15.199 12.972 -1.100 1.00 0.00 C ATOM 1227 O ARG A 85 16.184 12.972 -0.361 1.00 0.00 O ATOM 1228 CB ARG A 85 15.966 13.274 -3.461 1.00 0.00 C ATOM 1229 CG ARG A 85 15.540 11.866 -3.843 1.00 0.00 C ATOM 1230 CD ARG A 85 16.184 11.423 -5.147 1.00 0.00 C ATOM 1231 NE ARG A 85 17.510 10.848 -4.934 1.00 0.00 N ATOM 1232 CZ ARG A 85 17.713 9.641 -4.418 1.00 0.00 C ATOM 1233 NH1 ARG A 85 16.683 8.886 -4.063 1.00 0.00 N ATOM 1234 NH2 ARG A 85 18.950 9.187 -4.255 1.00 0.00 N ATOM 0 H ARG A 85 16.153 15.279 -1.139 1.00 0.00 H new ATOM 0 HA ARG A 85 14.100 13.961 -2.646 1.00 0.00 H new ATOM 0 HB2 ARG A 85 15.890 13.918 -4.337 1.00 0.00 H new ATOM 0 HB3 ARG A 85 17.015 13.259 -3.166 1.00 0.00 H new ATOM 0 HG2 ARG A 85 15.814 11.173 -3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 85 14.455 11.827 -3.940 1.00 0.00 H new ATOM 0 HD2 ARG A 85 15.544 10.688 -5.636 1.00 0.00 H new ATOM 0 HD3 ARG A 85 16.263 12.276 -5.821 1.00 0.00 H new ATOM 0 HE ARG A 85 18.324 11.404 -5.196 1.00 0.00 H new ATOM 0 HH11 ARG A 85 15.731 9.231 -4.186 1.00 0.00 H new ATOM 0 HH12 ARG A 85 16.842 7.960 -3.667 1.00 0.00 H new ATOM 0 HH21 ARG A 85 19.745 9.765 -4.526 1.00 0.00 H new ATOM 0 HH22 ARG A 85 19.105 8.260 -3.859 1.00 0.00 H new ATOM 1248 N THR A 86 14.137 12.201 -0.888 1.00 0.00 N ATOM 1249 CA THR A 86 14.068 11.291 0.248 1.00 0.00 C ATOM 1250 C THR A 86 13.662 9.889 -0.193 1.00 0.00 C ATOM 1251 O THR A 86 13.128 9.703 -1.287 1.00 0.00 O ATOM 1252 CB THR A 86 13.069 11.792 1.309 1.00 0.00 C ATOM 1253 OG1 THR A 86 13.293 11.115 2.551 1.00 0.00 O ATOM 1254 CG2 THR A 86 11.636 11.564 0.852 1.00 0.00 C ATOM 0 H THR A 86 13.313 12.189 -1.489 1.00 0.00 H new ATOM 0 HA THR A 86 15.066 11.256 0.686 1.00 0.00 H new ATOM 0 HB THR A 86 13.224 12.862 1.446 1.00 0.00 H new ATOM 0 HG1 THR A 86 13.201 11.751 3.291 1.00 0.00 H new ATOM 0 HG21 THR A 86 10.948 11.925 1.617 1.00 0.00 H new ATOM 0 HG22 THR A 86 11.460 12.104 -0.078 1.00 0.00 H new ATOM 0 HG23 THR A 86 11.471 10.499 0.690 1.00 0.00 H new ATOM 1262 N SER A 87 13.919 8.906 0.664 1.00 0.00 N ATOM 1263 CA SER A 87 13.583 7.520 0.360 1.00 0.00 C ATOM 1264 C SER A 87 13.013 6.818 1.589 1.00 0.00 C ATOM 1265 O SER A 87 13.361 7.146 2.722 1.00 0.00 O ATOM 1266 CB SER A 87 14.820 6.772 -0.141 1.00 0.00 C ATOM 1267 OG SER A 87 15.833 6.740 0.849 1.00 0.00 O ATOM 0 H SER A 87 14.359 9.044 1.574 1.00 0.00 H new ATOM 0 HA SER A 87 12.824 7.518 -0.423 1.00 0.00 H new ATOM 0 HB2 SER A 87 14.546 5.754 -0.418 1.00 0.00 H new ATOM 0 HB3 SER A 87 15.201 7.255 -1.040 1.00 0.00 H new ATOM 0 HG SER A 87 16.208 5.836 0.904 1.00 0.00 H new ATOM 1273 N ALA A 88 12.133 5.849 1.354 1.00 0.00 N ATOM 1274 CA ALA A 88 11.516 5.098 2.440 1.00 0.00 C ATOM 1275 C ALA A 88 11.358 3.628 2.069 1.00 0.00 C ATOM 1276 O ALA A 88 10.735 3.293 1.061 1.00 0.00 O ATOM 1277 CB ALA A 88 10.166 5.702 2.798 1.00 0.00 C ATOM 0 H ALA A 88 11.832 5.566 0.421 1.00 0.00 H new ATOM 0 HA ALA A 88 12.171 5.158 3.309 1.00 0.00 H new ATOM 0 HB1 ALA A 88 9.716 5.131 3.610 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.302 6.737 3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 88 9.511 5.671 1.927 1.00 0.00 H new ATOM 1283 N THR A 89 11.926 2.751 2.892 1.00 0.00 N ATOM 1284 CA THR A 89 11.849 1.316 2.650 1.00 0.00 C ATOM 1285 C THR A 89 10.542 0.737 3.179 1.00 0.00 C ATOM 1286 O THR A 89 10.341 0.636 4.390 1.00 0.00 O ATOM 1287 CB THR A 89 13.029 0.572 3.305 1.00 0.00 C ATOM 1288 OG1 THR A 89 14.264 1.002 2.721 1.00 0.00 O ATOM 1289 CG2 THR A 89 12.880 -0.933 3.138 1.00 0.00 C ATOM 0 H THR A 89 12.444 3.010 3.732 1.00 0.00 H new ATOM 0 HA THR A 89 11.894 1.175 1.570 1.00 0.00 H new ATOM 0 HB THR A 89 13.030 0.805 4.370 1.00 0.00 H new ATOM 0 HG1 THR A 89 15.009 0.526 3.144 1.00 0.00 H new ATOM 0 HG21 THR A 89 13.725 -1.437 3.608 1.00 0.00 H new ATOM 0 HG22 THR A 89 11.954 -1.261 3.609 1.00 0.00 H new ATOM 0 HG23 THR A 89 12.855 -1.181 2.077 1.00 0.00 H new ATOM 1297 N LEU A 90 9.655 0.359 2.265 1.00 0.00 N ATOM 1298 CA LEU A 90 8.366 -0.210 2.641 1.00 0.00 C ATOM 1299 C LEU A 90 8.487 -1.709 2.900 1.00 0.00 C ATOM 1300 O LEU A 90 9.255 -2.405 2.236 1.00 0.00 O ATOM 1301 CB LEU A 90 7.333 0.046 1.541 1.00 0.00 C ATOM 1302 CG LEU A 90 6.045 -0.773 1.626 1.00 0.00 C ATOM 1303 CD1 LEU A 90 5.025 -0.075 2.512 1.00 0.00 C ATOM 1304 CD2 LEU A 90 5.472 -1.011 0.236 1.00 0.00 C ATOM 0 H LEU A 90 9.805 0.436 1.259 1.00 0.00 H new ATOM 0 HA LEU A 90 8.037 0.274 3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 90 7.069 1.103 1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 90 7.802 -0.151 0.577 1.00 0.00 H new ATOM 0 HG LEU A 90 6.281 -1.740 2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 90 4.115 -0.673 2.560 1.00 0.00 H new ATOM 0 HD12 LEU A 90 5.435 0.043 3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 90 4.793 0.906 2.097 1.00 0.00 H new ATOM 0 HD21 LEU A 90 4.555 -1.596 0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 90 5.252 -0.053 -0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 90 6.198 -1.555 -0.369 1.00 0.00 H new ATOM 1316 N THR A 91 7.721 -2.200 3.870 1.00 0.00 N ATOM 1317 CA THR A 91 7.742 -3.615 4.217 1.00 0.00 C ATOM 1318 C THR A 91 6.418 -4.286 3.869 1.00 0.00 C ATOM 1319 O THR A 91 5.347 -3.776 4.199 1.00 0.00 O ATOM 1320 CB THR A 91 8.031 -3.822 5.716 1.00 0.00 C ATOM 1321 OG1 THR A 91 9.271 -3.197 6.066 1.00 0.00 O ATOM 1322 CG2 THR A 91 8.091 -5.304 6.056 1.00 0.00 C ATOM 0 H THR A 91 7.079 -1.638 4.429 1.00 0.00 H new ATOM 0 HA THR A 91 8.542 -4.071 3.634 1.00 0.00 H new ATOM 0 HB THR A 91 7.221 -3.367 6.286 1.00 0.00 H new ATOM 0 HG1 THR A 91 9.447 -3.331 7.021 1.00 0.00 H new ATOM 0 HG21 THR A 91 8.296 -5.425 7.120 1.00 0.00 H new ATOM 0 HG22 THR A 91 7.136 -5.772 5.815 1.00 0.00 H new ATOM 0 HG23 THR A 91 8.884 -5.778 5.477 1.00 0.00 H new ATOM 1330 N VAL A 92 6.497 -5.433 3.202 1.00 0.00 N ATOM 1331 CA VAL A 92 5.305 -6.175 2.812 1.00 0.00 C ATOM 1332 C VAL A 92 5.370 -7.617 3.301 1.00 0.00 C ATOM 1333 O VAL A 92 6.400 -8.279 3.179 1.00 0.00 O ATOM 1334 CB VAL A 92 5.117 -6.171 1.283 1.00 0.00 C ATOM 1335 CG1 VAL A 92 3.826 -6.879 0.902 1.00 0.00 C ATOM 1336 CG2 VAL A 92 5.131 -4.747 0.748 1.00 0.00 C ATOM 0 H VAL A 92 7.375 -5.869 2.920 1.00 0.00 H new ATOM 0 HA VAL A 92 4.455 -5.675 3.277 1.00 0.00 H new ATOM 0 HB VAL A 92 5.948 -6.713 0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 92 3.710 -6.866 -0.182 1.00 0.00 H new ATOM 0 HG12 VAL A 92 3.860 -7.911 1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 92 2.981 -6.368 1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 92 4.997 -4.763 -0.334 1.00 0.00 H new ATOM 0 HG22 VAL A 92 4.321 -4.178 1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 92 6.085 -4.277 0.988 1.00 0.00 H new ATOM 1346 N ARG A 93 4.262 -8.098 3.856 1.00 0.00 N ATOM 1347 CA ARG A 93 4.193 -9.463 4.365 1.00 0.00 C ATOM 1348 C ARG A 93 3.320 -10.335 3.467 1.00 0.00 C ATOM 1349 O ARG A 93 2.268 -9.902 2.998 1.00 0.00 O ATOM 1350 CB ARG A 93 3.642 -9.470 5.792 1.00 0.00 C ATOM 1351 CG ARG A 93 4.702 -9.229 6.855 1.00 0.00 C ATOM 1352 CD ARG A 93 5.411 -10.519 7.237 1.00 0.00 C ATOM 1353 NE ARG A 93 4.731 -11.217 8.324 1.00 0.00 N ATOM 1354 CZ ARG A 93 5.146 -12.373 8.829 1.00 0.00 C ATOM 1355 NH1 ARG A 93 6.234 -12.958 8.347 1.00 0.00 N ATOM 1356 NH2 ARG A 93 4.473 -12.947 9.818 1.00 0.00 N ATOM 0 H ARG A 93 3.400 -7.563 3.965 1.00 0.00 H new ATOM 0 HA ARG A 93 5.203 -9.874 4.370 1.00 0.00 H new ATOM 0 HB2 ARG A 93 2.872 -8.704 5.879 1.00 0.00 H new ATOM 0 HB3 ARG A 93 3.160 -10.429 5.982 1.00 0.00 H new ATOM 0 HG2 ARG A 93 5.431 -8.507 6.486 1.00 0.00 H new ATOM 0 HG3 ARG A 93 4.239 -8.791 7.739 1.00 0.00 H new ATOM 0 HD2 ARG A 93 5.468 -11.173 6.366 1.00 0.00 H new ATOM 0 HD3 ARG A 93 6.435 -10.295 7.535 1.00 0.00 H new ATOM 0 HE ARG A 93 3.891 -10.793 8.717 1.00 0.00 H new ATOM 0 HH11 ARG A 93 6.754 -12.520 7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 93 6.551 -13.846 8.737 1.00 0.00 H new ATOM 0 HH21 ARG A 93 3.636 -12.500 10.192 1.00 0.00 H new ATOM 0 HH22 ARG A 93 4.793 -13.835 10.205 1.00 0.00 H new ATOM 1370 N ALA A 94 3.765 -11.564 3.231 1.00 0.00 N ATOM 1371 CA ALA A 94 3.025 -12.497 2.391 1.00 0.00 C ATOM 1372 C ALA A 94 1.949 -13.222 3.193 1.00 0.00 C ATOM 1373 O ALA A 94 2.197 -13.686 4.307 1.00 0.00 O ATOM 1374 CB ALA A 94 3.974 -13.499 1.751 1.00 0.00 C ATOM 0 H ALA A 94 4.635 -11.937 3.610 1.00 0.00 H new ATOM 0 HA ALA A 94 2.533 -11.926 1.604 1.00 0.00 H new ATOM 0 HB1 ALA A 94 3.407 -14.189 1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 94 4.703 -12.969 1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 94 4.493 -14.057 2.530 1.00 0.00 H new ATOM 1380 N LEU A 95 0.754 -13.316 2.620 1.00 0.00 N ATOM 1381 CA LEU A 95 -0.361 -13.985 3.282 1.00 0.00 C ATOM 1382 C LEU A 95 0.081 -15.315 3.883 1.00 0.00 C ATOM 1383 O LEU A 95 1.026 -15.952 3.417 1.00 0.00 O ATOM 1384 CB LEU A 95 -1.504 -14.215 2.291 1.00 0.00 C ATOM 1385 CG LEU A 95 -2.102 -12.961 1.653 1.00 0.00 C ATOM 1386 CD1 LEU A 95 -3.576 -13.170 1.344 1.00 0.00 C ATOM 1387 CD2 LEU A 95 -1.912 -11.757 2.564 1.00 0.00 C ATOM 0 H LEU A 95 0.532 -12.938 1.699 1.00 0.00 H new ATOM 0 HA LEU A 95 -0.711 -13.341 4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 95 -1.142 -14.866 1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 95 -2.301 -14.752 2.805 1.00 0.00 H new ATOM 0 HG LEU A 95 -1.579 -12.769 0.716 1.00 0.00 H new ATOM 0 HD11 LEU A 95 -3.984 -12.267 0.890 1.00 0.00 H new ATOM 0 HD12 LEU A 95 -3.688 -14.006 0.653 1.00 0.00 H new ATOM 0 HD13 LEU A 95 -4.114 -13.388 2.267 1.00 0.00 H new ATOM 0 HD21 LEU A 95 -2.344 -10.873 2.094 1.00 0.00 H new ATOM 0 HD22 LEU A 95 -2.408 -11.940 3.517 1.00 0.00 H new ATOM 0 HD23 LEU A 95 -0.848 -11.594 2.734 1.00 0.00 H new