USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 422 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 47 SER OG : rot 82:sc= -1.18! USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.0179 USER MOD Set 2.1: A 17 SER OG : rot 47:sc= 0.184 USER MOD Set 2.2: A 19 HIS : no HE2:sc= 0.853 K(o=1,f=-2.4!) USER MOD Single : A 9 MET CE :methyl 177:sc= -5.15! (180deg=-5.33!) USER MOD Single : A 14 HIS : no HD1:sc= -0.914 X(o=-0.91,f=-1) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -137:sc= 0.359 USER MOD Single : A 27 GLN : amide:sc= -0.112 K(o=-0.11,f=-2.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -4.85 K(o=-4.9,f=-11!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.28 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N MET A 9 4.954 -4.315 -4.153 1.00 0.00 N ATOM 81 CA MET A 9 4.825 -2.891 -4.437 1.00 0.00 C ATOM 82 C MET A 9 3.490 -2.589 -5.109 1.00 0.00 C ATOM 83 O MET A 9 3.048 -3.324 -5.992 1.00 0.00 O ATOM 84 CB MET A 9 5.976 -2.421 -5.328 1.00 0.00 C ATOM 85 CG MET A 9 7.272 -2.180 -4.571 1.00 0.00 C ATOM 86 SD MET A 9 7.436 -0.479 -3.998 1.00 0.00 S ATOM 87 CE MET A 9 5.760 -0.138 -3.466 1.00 0.00 C ATOM 0 HA MET A 9 4.864 -2.352 -3.490 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.151 -3.166 -6.104 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.682 -1.500 -5.831 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.319 -2.854 -3.715 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.116 -2.425 -5.216 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.711 0.862 -3.035 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.087 -0.197 -4.322 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.460 -0.871 -2.717 1.00 0.00 H new ATOM 97 N PHE A 10 2.851 -1.503 -4.686 1.00 0.00 N ATOM 98 CA PHE A 10 1.565 -1.105 -5.246 1.00 0.00 C ATOM 99 C PHE A 10 1.371 0.405 -5.142 1.00 0.00 C ATOM 100 O PHE A 10 1.371 0.968 -4.048 1.00 0.00 O ATOM 101 CB PHE A 10 0.425 -1.829 -4.527 1.00 0.00 C ATOM 102 CG PHE A 10 0.376 -3.303 -4.812 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.290 -4.165 -4.229 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.585 -3.825 -5.662 1.00 0.00 C ATOM 105 CE1 PHE A 10 1.247 -5.522 -4.491 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.633 -5.181 -5.927 1.00 0.00 C ATOM 107 CZ PHE A 10 0.284 -6.030 -5.340 1.00 0.00 C ATOM 0 H PHE A 10 3.203 -0.883 -3.957 1.00 0.00 H new ATOM 0 HA PHE A 10 1.554 -1.383 -6.300 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.530 -1.678 -3.453 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.523 -1.379 -4.821 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.044 -3.773 -3.563 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.305 -3.165 -6.123 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.966 -6.184 -4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.387 -5.576 -6.592 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.248 -7.090 -5.545 1.00 0.00 H new ATOM 117 N VAL A 11 1.205 1.054 -6.290 1.00 0.00 N ATOM 118 CA VAL A 11 1.009 2.499 -6.330 1.00 0.00 C ATOM 119 C VAL A 11 -0.467 2.857 -6.193 1.00 0.00 C ATOM 120 O VAL A 11 -1.337 1.992 -6.289 1.00 0.00 O ATOM 121 CB VAL A 11 1.553 3.103 -7.637 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.620 4.620 -7.537 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.920 2.522 -7.964 1.00 0.00 C ATOM 0 H VAL A 11 1.202 0.603 -7.205 1.00 0.00 H new ATOM 0 HA VAL A 11 1.561 2.917 -5.488 1.00 0.00 H new ATOM 0 HB VAL A 11 0.871 2.846 -8.447 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.007 5.029 -8.470 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.622 5.017 -7.353 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.280 4.902 -6.716 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.289 2.960 -8.891 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.614 2.747 -7.154 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.838 1.441 -8.081 1.00 0.00 H new ATOM 133 N ALA A 12 -0.741 4.137 -5.969 1.00 0.00 N ATOM 134 CA ALA A 12 -2.112 4.611 -5.821 1.00 0.00 C ATOM 135 C ALA A 12 -2.570 5.362 -7.067 1.00 0.00 C ATOM 136 O ALA A 12 -3.645 5.094 -7.606 1.00 0.00 O ATOM 137 CB ALA A 12 -2.234 5.499 -4.592 1.00 0.00 C ATOM 0 H ALA A 12 -0.032 4.865 -5.886 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.759 3.743 -5.693 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.263 5.846 -4.494 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.956 4.931 -3.704 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.570 6.357 -4.696 1.00 0.00 H new ATOM 143 N LEU A 13 -1.750 6.304 -7.519 1.00 0.00 N ATOM 144 CA LEU A 13 -2.072 7.095 -8.702 1.00 0.00 C ATOM 145 C LEU A 13 -3.412 7.805 -8.534 1.00 0.00 C ATOM 146 O LEU A 13 -4.115 8.065 -9.511 1.00 0.00 O ATOM 147 CB LEU A 13 -2.107 6.202 -9.943 1.00 0.00 C ATOM 148 CG LEU A 13 -1.026 5.123 -10.024 1.00 0.00 C ATOM 149 CD1 LEU A 13 -1.508 3.835 -9.374 1.00 0.00 C ATOM 150 CD2 LEU A 13 -0.628 4.874 -11.472 1.00 0.00 C ATOM 0 H LEU A 13 -0.857 6.539 -7.085 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.295 7.849 -8.827 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.082 5.716 -9.989 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.025 6.837 -10.825 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.148 5.474 -9.482 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.726 3.079 -9.441 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.743 4.022 -8.326 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.401 3.480 -9.888 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.142 4.103 -11.510 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.500 4.544 -12.037 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.241 5.796 -11.907 1.00 0.00 H new ATOM 162 N HIS A 14 -3.758 8.118 -7.290 1.00 0.00 N ATOM 163 CA HIS A 14 -5.013 8.801 -6.994 1.00 0.00 C ATOM 164 C HIS A 14 -4.974 9.430 -5.604 1.00 0.00 C ATOM 165 O HIS A 14 -4.244 8.974 -4.724 1.00 0.00 O ATOM 166 CB HIS A 14 -6.185 7.824 -7.092 1.00 0.00 C ATOM 167 CG HIS A 14 -6.714 7.662 -8.484 1.00 0.00 C ATOM 168 ND1 HIS A 14 -7.164 8.719 -9.246 1.00 0.00 N ATOM 169 CD2 HIS A 14 -6.861 6.557 -9.252 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.568 8.271 -10.422 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.394 6.962 -10.451 1.00 0.00 N ATOM 0 H HIS A 14 -3.188 7.910 -6.470 1.00 0.00 H new ATOM 0 HA HIS A 14 -5.149 9.594 -7.729 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.869 6.851 -6.717 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.990 8.169 -6.444 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.606 5.545 -8.974 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.972 8.873 -11.223 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.619 6.351 -11.236 1.00 0.00 H new ATOM 180 N THR A 15 -5.766 10.480 -5.414 1.00 0.00 N ATOM 181 CA THR A 15 -5.822 11.173 -4.133 1.00 0.00 C ATOM 182 C THR A 15 -7.090 10.814 -3.368 1.00 0.00 C ATOM 183 O THR A 15 -8.170 11.329 -3.660 1.00 0.00 O ATOM 184 CB THR A 15 -5.763 12.701 -4.317 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.783 13.038 -5.306 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.424 13.392 -3.005 1.00 0.00 C ATOM 0 H THR A 15 -6.378 10.869 -6.131 1.00 0.00 H new ATOM 0 HA THR A 15 -4.952 10.849 -3.561 1.00 0.00 H new ATOM 0 HB THR A 15 -6.744 13.043 -4.646 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.753 14.011 -5.418 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.388 14.470 -3.160 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.187 13.158 -2.263 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.454 13.044 -2.651 1.00 0.00 H new ATOM 194 N TYR A 16 -6.954 9.928 -2.387 1.00 0.00 N ATOM 195 CA TYR A 16 -8.090 9.499 -1.581 1.00 0.00 C ATOM 196 C TYR A 16 -8.049 10.139 -0.197 1.00 0.00 C ATOM 197 O TYR A 16 -7.105 9.936 0.566 1.00 0.00 O ATOM 198 CB TYR A 16 -8.102 7.975 -1.450 1.00 0.00 C ATOM 199 CG TYR A 16 -9.285 7.443 -0.672 1.00 0.00 C ATOM 200 CD1 TYR A 16 -10.473 7.117 -1.314 1.00 0.00 C ATOM 201 CD2 TYR A 16 -9.215 7.269 0.704 1.00 0.00 C ATOM 202 CE1 TYR A 16 -11.557 6.632 -0.608 1.00 0.00 C ATOM 203 CE2 TYR A 16 -10.293 6.783 1.418 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.462 6.466 0.758 1.00 0.00 C ATOM 205 OH TYR A 16 -12.538 5.983 1.466 1.00 0.00 O ATOM 0 H TYR A 16 -6.068 9.493 -2.131 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.002 9.821 -2.083 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.105 7.533 -2.446 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.182 7.654 -0.961 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.551 7.245 -2.384 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.302 7.518 1.225 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.474 6.384 -1.123 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.221 6.652 2.488 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.645 6.500 2.291 1.00 0.00 H new ATOM 215 N SER A 17 -9.082 10.914 0.120 1.00 0.00 N ATOM 216 CA SER A 17 -9.165 11.587 1.410 1.00 0.00 C ATOM 217 C SER A 17 -9.756 10.662 2.470 1.00 0.00 C ATOM 218 O SER A 17 -10.968 10.462 2.528 1.00 0.00 O ATOM 219 CB SER A 17 -10.013 12.855 1.294 1.00 0.00 C ATOM 220 OG SER A 17 -11.216 12.601 0.590 1.00 0.00 O ATOM 0 H SER A 17 -9.873 11.091 -0.499 1.00 0.00 H new ATOM 0 HA SER A 17 -8.155 11.860 1.714 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.244 13.234 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.445 13.631 0.781 1.00 0.00 H new ATOM 0 HG SER A 17 -11.633 11.786 0.939 1.00 0.00 H new ATOM 226 N ALA A 18 -8.888 10.100 3.306 1.00 0.00 N ATOM 227 CA ALA A 18 -9.323 9.198 4.364 1.00 0.00 C ATOM 228 C ALA A 18 -10.454 9.813 5.181 1.00 0.00 C ATOM 229 O ALA A 18 -10.339 10.937 5.672 1.00 0.00 O ATOM 230 CB ALA A 18 -8.152 8.841 5.267 1.00 0.00 C ATOM 0 H ALA A 18 -7.880 10.254 3.270 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.700 8.288 3.898 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.491 8.166 6.053 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.375 8.352 4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.749 9.749 5.717 1.00 0.00 H new ATOM 236 N HIS A 19 -11.548 9.072 5.321 1.00 0.00 N ATOM 237 CA HIS A 19 -12.701 9.545 6.078 1.00 0.00 C ATOM 238 C HIS A 19 -12.805 8.824 7.418 1.00 0.00 C ATOM 239 O HIS A 19 -13.388 9.343 8.370 1.00 0.00 O ATOM 240 CB HIS A 19 -13.986 9.340 5.274 1.00 0.00 C ATOM 241 CG HIS A 19 -14.340 10.506 4.404 1.00 0.00 C ATOM 242 ND1 HIS A 19 -13.410 11.200 3.659 1.00 0.00 N ATOM 243 CD2 HIS A 19 -15.533 11.098 4.160 1.00 0.00 C ATOM 244 CE1 HIS A 19 -14.015 12.170 2.997 1.00 0.00 C ATOM 245 NE2 HIS A 19 -15.304 12.130 3.283 1.00 0.00 N ATOM 0 H HIS A 19 -11.660 8.141 4.920 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.567 10.610 6.268 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -13.877 8.452 4.651 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.809 9.148 5.962 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -12.411 10.996 3.624 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -16.487 10.812 4.577 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -13.537 12.876 2.334 1.00 0.00 H new ATOM 254 N ARG A 20 -12.237 7.624 7.484 1.00 0.00 N ATOM 255 CA ARG A 20 -12.268 6.830 8.707 1.00 0.00 C ATOM 256 C ARG A 20 -10.857 6.598 9.240 1.00 0.00 C ATOM 257 O ARG A 20 -9.865 6.742 8.525 1.00 0.00 O ATOM 258 CB ARG A 20 -12.955 5.488 8.452 1.00 0.00 C ATOM 259 CG ARG A 20 -14.457 5.518 8.687 1.00 0.00 C ATOM 260 CD ARG A 20 -15.150 4.344 8.012 1.00 0.00 C ATOM 261 NE ARG A 20 -16.599 4.391 8.186 1.00 0.00 N ATOM 262 CZ ARG A 20 -17.433 3.508 7.648 1.00 0.00 C ATOM 263 NH1 ARG A 20 -16.963 2.514 6.907 1.00 0.00 N ATOM 264 NH2 ARG A 20 -18.739 3.618 7.851 1.00 0.00 N ATOM 0 H ARG A 20 -11.750 7.180 6.705 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.835 7.384 9.456 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.763 5.181 7.424 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.510 4.733 9.099 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.659 5.495 9.758 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.868 6.453 8.305 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.912 4.345 6.948 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.765 3.411 8.423 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.992 5.143 8.752 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.959 2.426 6.749 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.605 1.837 6.495 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -19.104 4.381 8.421 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -19.378 2.939 7.437 1.00 0.00 H new ATOM 278 N PRO A 21 -10.763 6.231 10.526 1.00 0.00 N ATOM 279 CA PRO A 21 -9.479 5.971 11.184 1.00 0.00 C ATOM 280 C PRO A 21 -8.811 4.700 10.671 1.00 0.00 C ATOM 281 O PRO A 21 -7.713 4.349 11.100 1.00 0.00 O ATOM 282 CB PRO A 21 -9.860 5.817 12.659 1.00 0.00 C ATOM 283 CG PRO A 21 -11.284 5.378 12.638 1.00 0.00 C ATOM 284 CD PRO A 21 -11.904 6.040 11.438 1.00 0.00 C ATOM 0 HA PRO A 21 -8.758 6.766 10.997 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.227 5.083 13.157 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.743 6.757 13.198 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.357 4.293 12.566 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -11.796 5.672 13.554 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -12.677 5.416 10.989 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.372 6.989 11.700 1.00 0.00 H new ATOM 292 N GLU A 22 -9.482 4.015 9.750 1.00 0.00 N ATOM 293 CA GLU A 22 -8.952 2.783 9.179 1.00 0.00 C ATOM 294 C GLU A 22 -8.560 2.984 7.718 1.00 0.00 C ATOM 295 O GLU A 22 -7.721 2.260 7.185 1.00 0.00 O ATOM 296 CB GLU A 22 -9.984 1.658 9.291 1.00 0.00 C ATOM 297 CG GLU A 22 -11.168 1.822 8.353 1.00 0.00 C ATOM 298 CD GLU A 22 -12.441 1.214 8.908 1.00 0.00 C ATOM 299 OE1 GLU A 22 -12.559 -0.029 8.898 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.319 1.982 9.353 1.00 0.00 O ATOM 0 H GLU A 22 -10.393 4.292 9.384 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.060 2.507 9.741 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.495 0.706 9.083 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.348 1.611 10.317 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.330 2.883 8.161 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.935 1.357 7.395 1.00 0.00 H new ATOM 307 N GLU A 23 -9.176 3.973 7.077 1.00 0.00 N ATOM 308 CA GLU A 23 -8.892 4.269 5.678 1.00 0.00 C ATOM 309 C GLU A 23 -7.479 4.821 5.514 1.00 0.00 C ATOM 310 O GLU A 23 -6.926 5.427 6.433 1.00 0.00 O ATOM 311 CB GLU A 23 -9.910 5.271 5.129 1.00 0.00 C ATOM 312 CG GLU A 23 -11.244 4.644 4.762 1.00 0.00 C ATOM 313 CD GLU A 23 -12.296 5.676 4.406 1.00 0.00 C ATOM 314 OE1 GLU A 23 -11.925 6.744 3.876 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.491 5.416 4.658 1.00 0.00 O ATOM 0 H GLU A 23 -9.874 4.582 7.504 1.00 0.00 H new ATOM 0 HA GLU A 23 -8.967 3.339 5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.077 6.051 5.872 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.491 5.756 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.104 3.968 3.918 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.600 4.041 5.598 1.00 0.00 H new ATOM 322 N LEU A 24 -6.899 4.608 4.338 1.00 0.00 N ATOM 323 CA LEU A 24 -5.550 5.083 4.052 1.00 0.00 C ATOM 324 C LEU A 24 -5.572 6.177 2.989 1.00 0.00 C ATOM 325 O LEU A 24 -6.049 5.963 1.875 1.00 0.00 O ATOM 326 CB LEU A 24 -4.666 3.923 3.590 1.00 0.00 C ATOM 327 CG LEU A 24 -3.179 4.038 3.925 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.430 2.799 3.459 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.585 5.290 3.296 1.00 0.00 C ATOM 0 H LEU A 24 -7.342 4.109 3.567 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.137 5.502 4.969 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.048 3.003 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.768 3.823 2.509 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.075 4.115 5.007 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.373 2.899 3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.837 1.919 3.956 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.542 2.690 2.380 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.526 5.355 3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.701 5.243 2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.102 6.170 3.678 1.00 0.00 H new ATOM 341 N ASP A 25 -5.049 7.346 3.340 1.00 0.00 N ATOM 342 CA ASP A 25 -5.006 8.473 2.415 1.00 0.00 C ATOM 343 C ASP A 25 -4.023 8.205 1.279 1.00 0.00 C ATOM 344 O ASP A 25 -2.809 8.180 1.486 1.00 0.00 O ATOM 345 CB ASP A 25 -4.612 9.753 3.154 1.00 0.00 C ATOM 346 CG ASP A 25 -3.545 9.511 4.203 1.00 0.00 C ATOM 347 OD1 ASP A 25 -2.348 9.545 3.850 1.00 0.00 O ATOM 348 OD2 ASP A 25 -3.906 9.286 5.378 1.00 0.00 O ATOM 0 H ASP A 25 -4.649 7.539 4.258 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.001 8.600 1.990 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.250 10.488 2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.495 10.181 3.630 1.00 0.00 H new ATOM 353 N LEU A 26 -4.556 8.004 0.078 1.00 0.00 N ATOM 354 CA LEU A 26 -3.727 7.737 -1.092 1.00 0.00 C ATOM 355 C LEU A 26 -3.257 9.038 -1.735 1.00 0.00 C ATOM 356 O LEU A 26 -3.946 10.056 -1.672 1.00 0.00 O ATOM 357 CB LEU A 26 -4.503 6.901 -2.111 1.00 0.00 C ATOM 358 CG LEU A 26 -5.187 5.647 -1.568 1.00 0.00 C ATOM 359 CD1 LEU A 26 -5.982 4.956 -2.665 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.161 4.695 -0.971 1.00 0.00 C ATOM 0 H LEU A 26 -5.558 8.021 -0.110 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.850 7.178 -0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.262 7.535 -2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.817 6.602 -2.904 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.877 5.946 -0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.462 4.065 -2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.743 5.637 -3.047 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.311 4.670 -3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.667 3.808 -0.589 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.446 4.403 -1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.635 5.192 -0.156 1.00 0.00 H new ATOM 372 N GLN A 27 -2.082 8.995 -2.354 1.00 0.00 N ATOM 373 CA GLN A 27 -1.522 10.170 -3.011 1.00 0.00 C ATOM 374 C GLN A 27 -1.010 9.823 -4.405 1.00 0.00 C ATOM 375 O GLN A 27 0.017 9.162 -4.555 1.00 0.00 O ATOM 376 CB GLN A 27 -0.387 10.758 -2.170 1.00 0.00 C ATOM 377 CG GLN A 27 -0.855 11.372 -0.861 1.00 0.00 C ATOM 378 CD GLN A 27 0.168 12.318 -0.262 1.00 0.00 C ATOM 379 OE1 GLN A 27 1.205 12.593 -0.866 1.00 0.00 O ATOM 380 NE2 GLN A 27 -0.119 12.820 0.934 1.00 0.00 N ATOM 0 H GLN A 27 -1.500 8.160 -2.414 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.314 10.912 -3.109 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.339 9.974 -1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.130 11.519 -2.754 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.788 11.911 -1.029 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.071 10.577 -0.147 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.990 12.565 1.398 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.532 13.461 1.388 1.00 0.00 H new ATOM 389 N LYS A 28 -1.735 10.273 -5.424 1.00 0.00 N ATOM 390 CA LYS A 28 -1.355 10.012 -6.808 1.00 0.00 C ATOM 391 C LYS A 28 0.161 10.045 -6.971 1.00 0.00 C ATOM 392 O LYS A 28 0.771 11.113 -6.981 1.00 0.00 O ATOM 393 CB LYS A 28 -2.002 11.040 -7.739 1.00 0.00 C ATOM 394 CG LYS A 28 -2.291 10.504 -9.130 1.00 0.00 C ATOM 395 CD LYS A 28 -2.218 11.602 -10.177 1.00 0.00 C ATOM 396 CE LYS A 28 -0.814 11.739 -10.746 1.00 0.00 C ATOM 397 NZ LYS A 28 -0.612 10.870 -11.938 1.00 0.00 N ATOM 0 H LYS A 28 -2.589 10.820 -5.317 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.710 9.016 -7.075 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.933 11.387 -7.292 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.346 11.906 -7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.575 9.719 -9.374 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.281 10.049 -9.147 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.919 11.384 -10.983 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.526 12.549 -9.734 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.633 12.778 -11.019 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.084 11.479 -9.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.357 10.992 -12.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.760 9.876 -11.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.291 11.135 -12.680 1.00 0.00 H new ATOM 411 N GLY A 29 0.764 8.867 -7.101 1.00 0.00 N ATOM 412 CA GLY A 29 2.204 8.784 -7.264 1.00 0.00 C ATOM 413 C GLY A 29 2.913 8.415 -5.977 1.00 0.00 C ATOM 414 O GLY A 29 3.991 8.931 -5.684 1.00 0.00 O ATOM 0 H GLY A 29 0.281 7.969 -7.096 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.438 8.044 -8.029 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.582 9.742 -7.621 1.00 0.00 H new ATOM 418 N GLU A 30 2.305 7.519 -5.204 1.00 0.00 N ATOM 419 CA GLU A 30 2.885 7.084 -3.939 1.00 0.00 C ATOM 420 C GLU A 30 3.024 5.565 -3.899 1.00 0.00 C ATOM 421 O GLU A 30 2.124 4.837 -4.315 1.00 0.00 O ATOM 422 CB GLU A 30 2.024 7.560 -2.767 1.00 0.00 C ATOM 423 CG GLU A 30 0.942 6.571 -2.367 1.00 0.00 C ATOM 424 CD GLU A 30 0.194 6.999 -1.119 1.00 0.00 C ATOM 425 OE1 GLU A 30 0.397 8.147 -0.671 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.593 6.186 -0.590 1.00 0.00 O ATOM 0 H GLU A 30 1.412 7.081 -5.432 1.00 0.00 H new ATOM 0 HA GLU A 30 3.878 7.525 -3.853 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.667 7.749 -1.908 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.558 8.509 -3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.235 6.459 -3.189 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.393 5.593 -2.199 1.00 0.00 H new ATOM 433 N GLY A 31 4.161 5.094 -3.395 1.00 0.00 N ATOM 434 CA GLY A 31 4.398 3.664 -3.309 1.00 0.00 C ATOM 435 C GLY A 31 3.829 3.057 -2.043 1.00 0.00 C ATOM 436 O GLY A 31 4.258 3.392 -0.938 1.00 0.00 O ATOM 0 H GLY A 31 4.922 5.676 -3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.954 3.173 -4.175 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.470 3.474 -3.349 1.00 0.00 H new ATOM 440 N ILE A 32 2.860 2.162 -2.202 1.00 0.00 N ATOM 441 CA ILE A 32 2.231 1.507 -1.062 1.00 0.00 C ATOM 442 C ILE A 32 2.642 0.041 -0.974 1.00 0.00 C ATOM 443 O ILE A 32 2.782 -0.637 -1.992 1.00 0.00 O ATOM 444 CB ILE A 32 0.695 1.594 -1.139 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.249 3.054 -1.240 1.00 0.00 C ATOM 446 CG2 ILE A 32 0.065 0.925 0.073 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.195 3.217 -1.659 1.00 0.00 C ATOM 0 H ILE A 32 2.493 1.874 -3.109 1.00 0.00 H new ATOM 0 HA ILE A 32 2.572 2.032 -0.170 1.00 0.00 H new ATOM 0 HB ILE A 32 0.361 1.069 -2.034 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.395 3.538 -0.274 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.887 3.572 -1.956 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.021 0.995 0.004 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.360 -0.124 0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.404 1.424 0.981 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.442 4.278 -1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.343 2.763 -2.639 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.842 2.728 -0.931 1.00 0.00 H new ATOM 459 N ARG A 33 2.833 -0.442 0.249 1.00 0.00 N ATOM 460 CA ARG A 33 3.227 -1.828 0.470 1.00 0.00 C ATOM 461 C ARG A 33 2.063 -2.643 1.027 1.00 0.00 C ATOM 462 O ARG A 33 1.752 -2.569 2.216 1.00 0.00 O ATOM 463 CB ARG A 33 4.416 -1.895 1.431 1.00 0.00 C ATOM 464 CG ARG A 33 5.321 -3.094 1.197 1.00 0.00 C ATOM 465 CD ARG A 33 6.439 -3.157 2.226 1.00 0.00 C ATOM 466 NE ARG A 33 7.487 -4.097 1.839 1.00 0.00 N ATOM 467 CZ ARG A 33 8.429 -3.819 0.945 1.00 0.00 C ATOM 468 NH1 ARG A 33 8.455 -2.635 0.350 1.00 0.00 N ATOM 469 NH2 ARG A 33 9.349 -4.727 0.645 1.00 0.00 N ATOM 0 H ARG A 33 2.721 0.106 1.102 1.00 0.00 H new ATOM 0 HA ARG A 33 3.519 -2.254 -0.490 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.004 -0.982 1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.044 -1.926 2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.732 -4.010 1.241 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.749 -3.038 0.196 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.871 -2.164 2.353 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.027 -3.451 3.191 1.00 0.00 H new ATOM 0 HE ARG A 33 7.496 -5.017 2.279 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.750 -1.934 0.578 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.180 -2.425 -0.336 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.333 -5.639 1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.072 -4.513 -0.042 1.00 0.00 H new ATOM 483 N VAL A 34 1.422 -3.419 0.159 1.00 0.00 N ATOM 484 CA VAL A 34 0.293 -4.248 0.563 1.00 0.00 C ATOM 485 C VAL A 34 0.718 -5.295 1.586 1.00 0.00 C ATOM 486 O VAL A 34 1.548 -6.159 1.298 1.00 0.00 O ATOM 487 CB VAL A 34 -0.344 -4.957 -0.647 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.208 -6.122 -0.189 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.158 -3.972 -1.473 1.00 0.00 C ATOM 0 H VAL A 34 1.666 -3.491 -0.829 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.443 -3.582 1.014 1.00 0.00 H new ATOM 0 HB VAL A 34 0.454 -5.352 -1.276 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.650 -6.611 -1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.594 -6.838 0.357 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.001 -5.753 0.462 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.601 -4.490 -2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.949 -3.546 -0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.508 -3.174 -1.832 1.00 0.00 H new ATOM 499 N LEU A 35 0.145 -5.214 2.781 1.00 0.00 N ATOM 500 CA LEU A 35 0.464 -6.156 3.849 1.00 0.00 C ATOM 501 C LEU A 35 -0.613 -7.229 3.967 1.00 0.00 C ATOM 502 O LEU A 35 -0.381 -8.393 3.643 1.00 0.00 O ATOM 503 CB LEU A 35 0.613 -5.417 5.180 1.00 0.00 C ATOM 504 CG LEU A 35 1.207 -4.010 5.104 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.657 -3.138 6.222 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.726 -4.068 5.168 1.00 0.00 C ATOM 0 H LEU A 35 -0.543 -4.506 3.036 1.00 0.00 H new ATOM 0 HA LEU A 35 1.409 -6.641 3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.369 -5.350 5.647 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.239 -6.019 5.839 1.00 0.00 H new ATOM 0 HG LEU A 35 0.921 -3.566 4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.091 -2.140 6.152 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.427 -3.070 6.130 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.913 -3.578 7.186 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.131 -3.058 5.113 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.033 -4.531 6.106 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.103 -4.657 4.332 1.00 0.00 H new ATOM 518 N GLY A 36 -1.792 -6.829 4.432 1.00 0.00 N ATOM 519 CA GLY A 36 -2.888 -7.768 4.584 1.00 0.00 C ATOM 520 C GLY A 36 -3.943 -7.606 3.508 1.00 0.00 C ATOM 521 O GLY A 36 -3.884 -6.674 2.705 1.00 0.00 O ATOM 0 H GLY A 36 -2.008 -5.871 4.706 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.498 -8.785 4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.347 -7.630 5.563 1.00 0.00 H new ATOM 525 N LYS A 37 -4.911 -8.516 3.489 1.00 0.00 N ATOM 526 CA LYS A 37 -5.985 -8.471 2.503 1.00 0.00 C ATOM 527 C LYS A 37 -7.347 -8.391 3.186 1.00 0.00 C ATOM 528 O LYS A 37 -7.825 -9.372 3.755 1.00 0.00 O ATOM 529 CB LYS A 37 -5.927 -9.704 1.599 1.00 0.00 C ATOM 530 CG LYS A 37 -6.982 -9.707 0.506 1.00 0.00 C ATOM 531 CD LYS A 37 -7.279 -11.116 0.021 1.00 0.00 C ATOM 532 CE LYS A 37 -7.716 -11.124 -1.436 1.00 0.00 C ATOM 533 NZ LYS A 37 -7.538 -12.464 -2.061 1.00 0.00 N ATOM 0 H LYS A 37 -4.974 -9.294 4.145 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.850 -7.576 1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.940 -9.761 1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.047 -10.598 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.898 -9.250 0.882 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.642 -9.097 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.391 -11.737 0.139 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.061 -11.557 0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.763 -10.828 -1.503 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.140 -10.384 -1.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.847 -12.428 -3.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.535 -12.736 -2.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.108 -13.166 -1.546 1.00 0.00 H new ATOM 547 N TYR A 38 -7.967 -7.218 3.124 1.00 0.00 N ATOM 548 CA TYR A 38 -9.273 -7.010 3.736 1.00 0.00 C ATOM 549 C TYR A 38 -10.321 -7.925 3.109 1.00 0.00 C ATOM 550 O TYR A 38 -10.897 -8.779 3.782 1.00 0.00 O ATOM 551 CB TYR A 38 -9.702 -5.549 3.590 1.00 0.00 C ATOM 552 CG TYR A 38 -10.603 -5.068 4.705 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.092 -4.789 5.967 1.00 0.00 C ATOM 554 CD2 TYR A 38 -11.966 -4.894 4.498 1.00 0.00 C ATOM 555 CE1 TYR A 38 -10.911 -4.350 6.989 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.793 -4.454 5.514 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.261 -4.184 6.757 1.00 0.00 C ATOM 558 OH TYR A 38 -13.081 -3.747 7.772 1.00 0.00 O ATOM 0 H TYR A 38 -7.585 -6.396 2.656 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.192 -7.253 4.795 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.813 -4.920 3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.218 -5.424 2.638 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.036 -4.918 6.152 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.386 -5.106 3.526 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.497 -4.138 7.964 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.850 -4.322 5.335 1.00 0.00 H new ATOM 0 HH TYR A 38 -14.002 -3.682 7.443 1.00 0.00 H new ATOM 568 N GLN A 39 -10.561 -7.738 1.815 1.00 0.00 N ATOM 569 CA GLN A 39 -11.539 -8.546 1.096 1.00 0.00 C ATOM 570 C GLN A 39 -11.530 -8.213 -0.393 1.00 0.00 C ATOM 571 O GLN A 39 -10.833 -7.298 -0.830 1.00 0.00 O ATOM 572 CB GLN A 39 -12.938 -8.324 1.672 1.00 0.00 C ATOM 573 CG GLN A 39 -13.411 -6.882 1.584 1.00 0.00 C ATOM 574 CD GLN A 39 -13.942 -6.525 0.209 1.00 0.00 C ATOM 575 OE1 GLN A 39 -13.223 -5.969 -0.622 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.207 -6.844 -0.038 1.00 0.00 N ATOM 0 H GLN A 39 -10.092 -7.035 1.244 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.267 -9.594 1.217 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.645 -8.962 1.143 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.946 -8.637 2.716 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -14.192 -6.714 2.326 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -12.585 -6.217 1.834 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.766 -7.304 0.680 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -15.619 -6.629 -0.946 1.00 0.00 H new ATOM 585 N ASP A 40 -12.310 -8.961 -1.166 1.00 0.00 N ATOM 586 CA ASP A 40 -12.393 -8.745 -2.605 1.00 0.00 C ATOM 587 C ASP A 40 -12.702 -7.285 -2.919 1.00 0.00 C ATOM 588 O ASP A 40 -13.844 -6.843 -2.806 1.00 0.00 O ATOM 589 CB ASP A 40 -13.465 -9.649 -3.217 1.00 0.00 C ATOM 590 CG ASP A 40 -12.913 -10.994 -3.646 1.00 0.00 C ATOM 591 OD1 ASP A 40 -12.110 -11.028 -4.603 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.282 -12.012 -3.025 1.00 0.00 O ATOM 0 H ASP A 40 -12.894 -9.722 -0.820 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.426 -8.995 -3.041 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.264 -9.802 -2.492 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.908 -9.150 -4.079 1.00 0.00 H new ATOM 597 N GLY A 41 -11.673 -6.539 -3.313 1.00 0.00 N ATOM 598 CA GLY A 41 -11.855 -5.136 -3.635 1.00 0.00 C ATOM 599 C GLY A 41 -11.120 -4.221 -2.676 1.00 0.00 C ATOM 600 O GLY A 41 -10.731 -3.111 -3.041 1.00 0.00 O ATOM 0 H GLY A 41 -10.718 -6.882 -3.415 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.504 -4.951 -4.650 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.918 -4.897 -3.617 1.00 0.00 H new ATOM 604 N TRP A 42 -10.932 -4.684 -1.446 1.00 0.00 N ATOM 605 CA TRP A 42 -10.241 -3.898 -0.430 1.00 0.00 C ATOM 606 C TRP A 42 -8.989 -4.620 0.058 1.00 0.00 C ATOM 607 O TRP A 42 -9.017 -5.822 0.323 1.00 0.00 O ATOM 608 CB TRP A 42 -11.173 -3.616 0.749 1.00 0.00 C ATOM 609 CG TRP A 42 -12.275 -2.654 0.417 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.556 -2.967 0.062 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.191 -1.225 0.408 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.273 -1.817 -0.167 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.459 -0.736 0.040 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.169 -0.311 0.678 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.729 0.626 -0.067 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.438 1.040 0.572 1.00 0.00 C ATOM 617 CH2 TRP A 42 -12.710 1.499 0.203 1.00 0.00 C ATOM 0 H TRP A 42 -11.248 -5.600 -1.128 1.00 0.00 H new ATOM 0 HA TRP A 42 -9.941 -2.952 -0.881 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.610 -4.554 1.090 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.589 -3.216 1.578 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -13.948 -3.970 -0.026 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.253 -1.776 -0.446 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.186 -0.655 0.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.708 0.981 -0.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.655 1.755 0.777 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -12.889 2.562 0.130 1.00 0.00 H new ATOM 628 N LEU A 43 -7.893 -3.879 0.175 1.00 0.00 N ATOM 629 CA LEU A 43 -6.630 -4.449 0.633 1.00 0.00 C ATOM 630 C LEU A 43 -5.975 -3.553 1.678 1.00 0.00 C ATOM 631 O LEU A 43 -6.201 -2.343 1.704 1.00 0.00 O ATOM 632 CB LEU A 43 -5.681 -4.650 -0.550 1.00 0.00 C ATOM 633 CG LEU A 43 -6.299 -5.254 -1.812 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.303 -5.223 -2.961 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.766 -6.678 -1.548 1.00 0.00 C ATOM 0 H LEU A 43 -7.853 -2.883 -0.041 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.841 -5.415 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.246 -3.685 -0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.862 -5.293 -0.228 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.165 -4.654 -2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.760 -5.657 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.017 -4.192 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.418 -5.798 -2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.203 -7.092 -2.457 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.916 -7.289 -1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.514 -6.675 -0.755 1.00 0.00 H new ATOM 647 N LYS A 44 -5.160 -4.154 2.539 1.00 0.00 N ATOM 648 CA LYS A 44 -4.468 -3.411 3.585 1.00 0.00 C ATOM 649 C LYS A 44 -2.989 -3.247 3.249 1.00 0.00 C ATOM 650 O LYS A 44 -2.287 -4.225 2.999 1.00 0.00 O ATOM 651 CB LYS A 44 -4.620 -4.124 4.931 1.00 0.00 C ATOM 652 CG LYS A 44 -3.737 -3.550 6.026 1.00 0.00 C ATOM 653 CD LYS A 44 -4.128 -4.084 7.394 1.00 0.00 C ATOM 654 CE LYS A 44 -3.775 -3.100 8.498 1.00 0.00 C ATOM 655 NZ LYS A 44 -4.191 -3.597 9.838 1.00 0.00 N ATOM 0 H LYS A 44 -4.963 -5.155 2.532 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.919 -2.421 3.652 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.661 -4.066 5.248 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.384 -5.180 4.802 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.695 -3.797 5.822 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.813 -2.463 6.023 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.199 -4.286 7.414 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.621 -5.032 7.574 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.700 -2.921 8.495 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.258 -2.143 8.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.933 -2.898 10.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.221 -3.744 9.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.711 -4.497 10.039 1.00 0.00 H new ATOM 669 N GLY A 45 -2.522 -2.002 3.245 1.00 0.00 N ATOM 670 CA GLY A 45 -1.129 -1.733 2.940 1.00 0.00 C ATOM 671 C GLY A 45 -0.592 -0.531 3.692 1.00 0.00 C ATOM 672 O GLY A 45 -1.357 0.237 4.278 1.00 0.00 O ATOM 0 H GLY A 45 -3.084 -1.175 3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.530 -2.610 3.188 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.021 -1.565 1.868 1.00 0.00 H new ATOM 676 N LEU A 46 0.726 -0.369 3.680 1.00 0.00 N ATOM 677 CA LEU A 46 1.366 0.747 4.368 1.00 0.00 C ATOM 678 C LEU A 46 1.996 1.713 3.370 1.00 0.00 C ATOM 679 O LEU A 46 3.006 1.399 2.739 1.00 0.00 O ATOM 680 CB LEU A 46 2.430 0.232 5.338 1.00 0.00 C ATOM 681 CG LEU A 46 3.380 1.283 5.913 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.481 1.610 4.916 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.615 2.540 6.297 1.00 0.00 C ATOM 0 H LEU A 46 1.373 -0.996 3.202 1.00 0.00 H new ATOM 0 HA LEU A 46 0.600 1.282 4.930 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.927 -0.266 6.167 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.024 -0.524 4.825 1.00 0.00 H new ATOM 0 HG LEU A 46 3.842 0.874 6.812 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.147 2.360 5.343 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.048 0.707 4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 46 4.038 1.998 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.307 3.277 6.704 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.125 2.951 5.415 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.864 2.294 7.048 1.00 0.00 H new ATOM 695 N SER A 47 1.396 2.891 3.233 1.00 0.00 N ATOM 696 CA SER A 47 1.897 3.903 2.311 1.00 0.00 C ATOM 697 C SER A 47 3.356 4.235 2.609 1.00 0.00 C ATOM 698 O SER A 47 3.682 4.748 3.681 1.00 0.00 O ATOM 699 CB SER A 47 1.046 5.171 2.399 1.00 0.00 C ATOM 700 OG SER A 47 1.209 5.976 1.245 1.00 0.00 O ATOM 0 H SER A 47 0.561 3.168 3.750 1.00 0.00 H new ATOM 0 HA SER A 47 1.833 3.501 1.300 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.004 4.901 2.512 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.326 5.740 3.286 1.00 0.00 H new ATOM 0 HG SER A 47 0.633 5.639 0.527 1.00 0.00 H new ATOM 706 N LEU A 48 4.231 3.937 1.655 1.00 0.00 N ATOM 707 CA LEU A 48 5.657 4.203 1.814 1.00 0.00 C ATOM 708 C LEU A 48 5.957 5.688 1.636 1.00 0.00 C ATOM 709 O LEU A 48 7.074 6.141 1.886 1.00 0.00 O ATOM 710 CB LEU A 48 6.464 3.384 0.806 1.00 0.00 C ATOM 711 CG LEU A 48 6.122 1.895 0.724 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.681 1.289 -0.554 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.655 1.158 1.944 1.00 0.00 C ATOM 0 H LEU A 48 3.978 3.511 0.763 1.00 0.00 H new ATOM 0 HA LEU A 48 5.945 3.911 2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.326 3.823 -0.182 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.521 3.481 1.053 1.00 0.00 H new ATOM 0 HG LEU A 48 5.037 1.791 0.707 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.428 0.230 -0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.251 1.798 -1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.765 1.404 -0.567 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.403 0.100 1.869 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.738 1.270 1.992 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.206 1.575 2.846 1.00 0.00 H new ATOM 725 N LEU A 49 4.952 6.442 1.203 1.00 0.00 N ATOM 726 CA LEU A 49 5.107 7.877 0.993 1.00 0.00 C ATOM 727 C LEU A 49 4.815 8.649 2.276 1.00 0.00 C ATOM 728 O LEU A 49 5.634 9.445 2.735 1.00 0.00 O ATOM 729 CB LEU A 49 4.177 8.352 -0.125 1.00 0.00 C ATOM 730 CG LEU A 49 4.195 9.853 -0.420 1.00 0.00 C ATOM 731 CD1 LEU A 49 3.892 10.112 -1.887 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.198 10.582 0.469 1.00 0.00 C ATOM 0 H LEU A 49 4.021 6.083 0.991 1.00 0.00 H new ATOM 0 HA LEU A 49 6.140 8.068 0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.439 7.819 -1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.157 8.064 0.131 1.00 0.00 H new ATOM 0 HG LEU A 49 5.193 10.235 -0.203 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.909 11.185 -2.078 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.643 9.621 -2.506 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.906 9.716 -2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.224 11.649 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.195 10.197 0.283 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.460 10.424 1.515 1.00 0.00 H new ATOM 744 N THR A 50 3.641 8.408 2.852 1.00 0.00 N ATOM 745 CA THR A 50 3.241 9.079 4.082 1.00 0.00 C ATOM 746 C THR A 50 3.614 8.252 5.306 1.00 0.00 C ATOM 747 O THR A 50 4.050 8.792 6.323 1.00 0.00 O ATOM 748 CB THR A 50 1.725 9.353 4.105 1.00 0.00 C ATOM 749 OG1 THR A 50 1.011 8.197 3.653 1.00 0.00 O ATOM 750 CG2 THR A 50 1.378 10.545 3.226 1.00 0.00 C ATOM 0 H THR A 50 2.951 7.753 2.486 1.00 0.00 H new ATOM 0 HA THR A 50 3.775 10.029 4.112 1.00 0.00 H new ATOM 0 HB THR A 50 1.435 9.581 5.131 1.00 0.00 H new ATOM 0 HG1 THR A 50 0.048 8.379 3.672 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.303 10.720 3.258 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.900 11.430 3.590 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.682 10.341 2.199 1.00 0.00 H new ATOM 758 N GLY A 51 3.442 6.938 5.203 1.00 0.00 N ATOM 759 CA GLY A 51 3.767 6.057 6.309 1.00 0.00 C ATOM 760 C GLY A 51 2.546 5.670 7.120 1.00 0.00 C ATOM 761 O GLY A 51 2.655 5.349 8.304 1.00 0.00 O ATOM 0 H GLY A 51 3.083 6.467 4.372 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.244 5.156 5.924 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.491 6.548 6.960 1.00 0.00 H new ATOM 765 N ARG A 52 1.380 5.702 6.483 1.00 0.00 N ATOM 766 CA ARG A 52 0.133 5.355 7.154 1.00 0.00 C ATOM 767 C ARG A 52 -0.376 3.995 6.685 1.00 0.00 C ATOM 768 O ARG A 52 -0.139 3.589 5.546 1.00 0.00 O ATOM 769 CB ARG A 52 -0.927 6.426 6.892 1.00 0.00 C ATOM 770 CG ARG A 52 -0.424 7.845 7.104 1.00 0.00 C ATOM 771 CD ARG A 52 -0.092 8.107 8.564 1.00 0.00 C ATOM 772 NE ARG A 52 -1.282 8.069 9.411 1.00 0.00 N ATOM 773 CZ ARG A 52 -1.356 8.655 10.601 1.00 0.00 C ATOM 774 NH1 ARG A 52 -0.315 9.321 11.081 1.00 0.00 N ATOM 775 NH2 ARG A 52 -2.473 8.577 11.312 1.00 0.00 N ATOM 0 H ARG A 52 1.273 5.965 5.503 1.00 0.00 H new ATOM 0 HA ARG A 52 0.328 5.301 8.225 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.287 6.326 5.868 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.779 6.250 7.548 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.463 8.013 6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.181 8.554 6.769 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.625 7.363 8.912 1.00 0.00 H new ATOM 0 HD3 ARG A 52 0.389 9.081 8.657 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.101 7.565 9.070 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.545 9.384 10.536 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.374 9.770 11.995 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.276 8.067 10.945 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.529 9.027 12.226 1.00 0.00 H new ATOM 789 N THR A 53 -1.077 3.293 7.571 1.00 0.00 N ATOM 790 CA THR A 53 -1.618 1.979 7.249 1.00 0.00 C ATOM 791 C THR A 53 -3.141 1.983 7.303 1.00 0.00 C ATOM 792 O THR A 53 -3.735 2.297 8.334 1.00 0.00 O ATOM 793 CB THR A 53 -1.084 0.901 8.211 1.00 0.00 C ATOM 794 OG1 THR A 53 0.321 1.081 8.419 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.347 -0.493 7.661 1.00 0.00 C ATOM 0 H THR A 53 -1.283 3.613 8.517 1.00 0.00 H new ATOM 0 HA THR A 53 -1.294 1.744 6.235 1.00 0.00 H new ATOM 0 HB THR A 53 -1.606 1.004 9.162 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.652 0.393 9.033 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.961 -1.238 8.357 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.420 -0.637 7.533 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.849 -0.604 6.698 1.00 0.00 H new ATOM 803 N GLY A 54 -3.769 1.632 6.185 1.00 0.00 N ATOM 804 CA GLY A 54 -5.219 1.602 6.127 1.00 0.00 C ATOM 805 C GLY A 54 -5.737 0.671 5.048 1.00 0.00 C ATOM 806 O GLY A 54 -4.979 -0.119 4.485 1.00 0.00 O ATOM 0 H GLY A 54 -3.300 1.368 5.319 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.612 1.287 7.094 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.593 2.609 5.944 1.00 0.00 H new ATOM 810 N ILE A 55 -7.031 0.763 4.760 1.00 0.00 N ATOM 811 CA ILE A 55 -7.648 -0.078 3.743 1.00 0.00 C ATOM 812 C ILE A 55 -7.993 0.731 2.496 1.00 0.00 C ATOM 813 O ILE A 55 -8.753 1.697 2.561 1.00 0.00 O ATOM 814 CB ILE A 55 -8.927 -0.755 4.271 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.851 0.282 4.913 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.573 -1.847 5.270 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.146 -0.302 5.432 1.00 0.00 C ATOM 0 H ILE A 55 -7.672 1.412 5.217 1.00 0.00 H new ATOM 0 HA ILE A 55 -6.920 -0.847 3.486 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.452 -1.212 3.432 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.325 0.766 5.736 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.079 1.057 4.181 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.487 -2.317 5.635 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -7.949 -2.597 4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.030 -1.411 6.108 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.751 0.490 5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.694 -0.761 4.609 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.928 -1.056 6.188 1.00 0.00 H new ATOM 829 N PHE A 56 -7.431 0.328 1.362 1.00 0.00 N ATOM 830 CA PHE A 56 -7.679 1.014 0.100 1.00 0.00 C ATOM 831 C PHE A 56 -8.213 0.045 -0.951 1.00 0.00 C ATOM 832 O PHE A 56 -7.973 -1.161 -0.898 1.00 0.00 O ATOM 833 CB PHE A 56 -6.395 1.676 -0.407 1.00 0.00 C ATOM 834 CG PHE A 56 -5.191 0.781 -0.334 1.00 0.00 C ATOM 835 CD1 PHE A 56 -5.038 -0.270 -1.224 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.212 0.992 0.623 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.931 -1.095 -1.160 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.103 0.171 0.692 1.00 0.00 C ATOM 839 CZ PHE A 56 -2.962 -0.875 -0.200 1.00 0.00 C ATOM 0 H PHE A 56 -6.800 -0.471 1.291 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.431 1.783 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.542 1.991 -1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.205 2.576 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.792 -0.447 -1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.317 1.808 1.323 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.824 -1.911 -1.860 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.347 0.347 1.443 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.097 -1.519 -0.147 1.00 0.00 H new ATOM 849 N PRO A 57 -8.956 0.584 -1.929 1.00 0.00 N ATOM 850 CA PRO A 57 -9.540 -0.215 -3.011 1.00 0.00 C ATOM 851 C PRO A 57 -8.484 -0.749 -3.972 1.00 0.00 C ATOM 852 O PRO A 57 -7.703 0.016 -4.539 1.00 0.00 O ATOM 853 CB PRO A 57 -10.462 0.776 -3.725 1.00 0.00 C ATOM 854 CG PRO A 57 -9.879 2.115 -3.431 1.00 0.00 C ATOM 855 CD PRO A 57 -9.282 2.014 -2.055 1.00 0.00 C ATOM 0 HA PRO A 57 -10.053 -1.100 -2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.494 0.585 -4.798 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.485 0.700 -3.357 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.120 2.380 -4.167 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.644 2.890 -3.468 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.394 2.639 -1.955 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -9.986 2.335 -1.287 1.00 0.00 H new ATOM 863 N SER A 58 -8.466 -2.066 -4.153 1.00 0.00 N ATOM 864 CA SER A 58 -7.503 -2.702 -5.044 1.00 0.00 C ATOM 865 C SER A 58 -7.529 -2.052 -6.424 1.00 0.00 C ATOM 866 O SER A 58 -6.519 -2.023 -7.128 1.00 0.00 O ATOM 867 CB SER A 58 -7.801 -4.198 -5.166 1.00 0.00 C ATOM 868 OG SER A 58 -8.971 -4.424 -5.933 1.00 0.00 O ATOM 0 H SER A 58 -9.107 -2.713 -3.694 1.00 0.00 H new ATOM 0 HA SER A 58 -6.508 -2.570 -4.618 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.955 -4.704 -5.630 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.924 -4.630 -4.173 1.00 0.00 H new ATOM 0 HG SER A 58 -9.139 -5.387 -5.998 1.00 0.00 H new ATOM 874 N ASP A 59 -8.691 -1.533 -6.805 1.00 0.00 N ATOM 875 CA ASP A 59 -8.850 -0.882 -8.100 1.00 0.00 C ATOM 876 C ASP A 59 -7.932 0.331 -8.215 1.00 0.00 C ATOM 877 O ASP A 59 -7.434 0.646 -9.296 1.00 0.00 O ATOM 878 CB ASP A 59 -10.304 -0.458 -8.307 1.00 0.00 C ATOM 879 CG ASP A 59 -11.185 -1.609 -8.752 1.00 0.00 C ATOM 880 OD1 ASP A 59 -11.169 -1.937 -9.957 1.00 0.00 O ATOM 881 OD2 ASP A 59 -11.890 -2.182 -7.896 1.00 0.00 O ATOM 0 H ASP A 59 -9.537 -1.550 -6.235 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.575 -1.598 -8.875 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.694 -0.044 -7.377 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.345 0.336 -9.052 1.00 0.00 H new ATOM 886 N TYR A 60 -7.713 1.009 -7.094 1.00 0.00 N ATOM 887 CA TYR A 60 -6.858 2.190 -7.069 1.00 0.00 C ATOM 888 C TYR A 60 -5.386 1.798 -7.141 1.00 0.00 C ATOM 889 O TYR A 60 -4.534 2.605 -7.514 1.00 0.00 O ATOM 890 CB TYR A 60 -7.119 3.008 -5.803 1.00 0.00 C ATOM 891 CG TYR A 60 -8.317 3.925 -5.910 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.570 3.427 -6.244 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.195 5.289 -5.675 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.666 4.261 -6.344 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.286 6.130 -5.771 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.520 5.612 -6.106 1.00 0.00 C ATOM 897 OH TYR A 60 -11.610 6.446 -6.202 1.00 0.00 O ATOM 0 H TYR A 60 -8.116 0.761 -6.190 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.096 2.798 -7.942 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.267 2.327 -4.965 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.235 3.604 -5.577 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.689 2.370 -6.429 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.231 5.698 -5.413 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.633 3.858 -6.607 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.174 7.188 -5.585 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.337 7.366 -6.003 1.00 0.00 H new ATOM 907 N VAL A 61 -5.093 0.553 -6.781 1.00 0.00 N ATOM 908 CA VAL A 61 -3.725 0.051 -6.806 1.00 0.00 C ATOM 909 C VAL A 61 -3.561 -1.050 -7.848 1.00 0.00 C ATOM 910 O VAL A 61 -4.543 -1.536 -8.410 1.00 0.00 O ATOM 911 CB VAL A 61 -3.301 -0.494 -5.429 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.079 0.647 -4.448 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.343 -1.468 -4.899 1.00 0.00 C ATOM 0 H VAL A 61 -5.786 -0.127 -6.468 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.085 0.893 -7.068 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.359 -1.031 -5.544 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.780 0.242 -3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.295 1.303 -4.825 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.003 1.214 -4.334 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.028 -1.844 -3.925 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.301 -0.957 -4.798 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.448 -2.302 -5.593 1.00 0.00 H new