USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=10 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 27 GLN : amide:sc= -6! C(o=-7.5!,f=-6.1!) USER MOD Set 1.2: A 47 SER OG : rot -159:sc= -0.695 USER MOD Set 1.3: A 50 THR OG1 : rot 180:sc= -0.801 USER MOD Set 2.1: A 17 SER OG : rot 180:sc= -0.065 USER MOD Set 2.2: A 19 HIS : no HD1:sc= -3.46! C(o=-3.5!,f=-2.9!) USER MOD Single : A 9 MET CE :methyl -175:sc= -5.26! (180deg=-5.39!) USER MOD Single : A 14 HIS : no HD1:sc= -2.25! C(o=-2.3!,f=-2.9!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -120:sc= 0.558 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= -3.88 K(o=-3.9,f=-8!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 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 5.125 -4.221 -4.072 1.00 0.00 N ATOM 81 CA MET A 9 4.985 -2.818 -4.444 1.00 0.00 C ATOM 82 C MET A 9 3.618 -2.555 -5.067 1.00 0.00 C ATOM 83 O MET A 9 3.113 -3.364 -5.846 1.00 0.00 O ATOM 84 CB MET A 9 6.090 -2.415 -5.422 1.00 0.00 C ATOM 85 CG MET A 9 7.431 -2.162 -4.753 1.00 0.00 C ATOM 86 SD MET A 9 7.659 -0.436 -4.285 1.00 0.00 S ATOM 87 CE MET A 9 6.024 -0.032 -3.674 1.00 0.00 C ATOM 0 HA MET A 9 5.074 -2.217 -3.539 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.208 -3.201 -6.168 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.783 -1.514 -5.954 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.514 -2.789 -3.865 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.232 -2.460 -5.430 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.979 1.029 -3.429 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.283 -0.259 -4.440 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.814 -0.620 -2.781 1.00 0.00 H new ATOM 97 N PHE A 10 3.023 -1.419 -4.720 1.00 0.00 N ATOM 98 CA PHE A 10 1.713 -1.050 -5.244 1.00 0.00 C ATOM 99 C PHE A 10 1.517 0.463 -5.204 1.00 0.00 C ATOM 100 O PHE A 10 1.561 1.078 -4.138 1.00 0.00 O ATOM 101 CB PHE A 10 0.607 -1.740 -4.444 1.00 0.00 C ATOM 102 CG PHE A 10 0.394 -3.176 -4.830 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.213 -4.172 -4.323 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.626 -3.530 -5.698 1.00 0.00 C ATOM 105 CE1 PHE A 10 1.020 -5.494 -4.677 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.824 -4.850 -6.056 1.00 0.00 C ATOM 107 CZ PHE A 10 -0.001 -5.833 -5.544 1.00 0.00 C ATOM 0 H PHE A 10 3.427 -0.737 -4.078 1.00 0.00 H new ATOM 0 HA PHE A 10 1.660 -1.378 -6.282 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.852 -1.690 -3.383 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.326 -1.193 -4.582 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.011 -3.912 -3.643 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.274 -2.765 -6.100 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.666 -6.261 -4.276 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.622 -5.112 -6.735 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.155 -6.866 -5.821 1.00 0.00 H new ATOM 117 N VAL A 11 1.302 1.057 -6.373 1.00 0.00 N ATOM 118 CA VAL A 11 1.099 2.497 -6.473 1.00 0.00 C ATOM 119 C VAL A 11 -0.369 2.860 -6.279 1.00 0.00 C ATOM 120 O VAL A 11 -1.248 2.003 -6.364 1.00 0.00 O ATOM 121 CB VAL A 11 1.575 3.038 -7.835 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.542 4.559 -7.846 1.00 0.00 C ATOM 123 CG2 VAL A 11 2.970 2.524 -8.153 1.00 0.00 C ATOM 0 H VAL A 11 1.264 0.563 -7.265 1.00 0.00 H new ATOM 0 HA VAL A 11 1.691 2.956 -5.681 1.00 0.00 H new ATOM 0 HB VAL A 11 0.895 2.678 -8.608 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.881 4.923 -8.816 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.523 4.902 -7.666 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.198 4.943 -7.064 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.291 2.916 -9.118 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.664 2.853 -7.379 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.957 1.435 -8.190 1.00 0.00 H new ATOM 133 N ALA A 12 -0.628 4.138 -6.020 1.00 0.00 N ATOM 134 CA ALA A 12 -1.990 4.615 -5.816 1.00 0.00 C ATOM 135 C ALA A 12 -2.533 5.280 -7.077 1.00 0.00 C ATOM 136 O ALA A 12 -3.619 4.945 -7.550 1.00 0.00 O ATOM 137 CB ALA A 12 -2.041 5.583 -4.643 1.00 0.00 C ATOM 0 H ALA A 12 0.088 4.861 -5.947 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.620 3.755 -5.590 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.064 5.931 -4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.702 5.077 -3.739 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.393 6.435 -4.846 1.00 0.00 H new ATOM 143 N LEU A 13 -1.770 6.225 -7.616 1.00 0.00 N ATOM 144 CA LEU A 13 -2.175 6.938 -8.823 1.00 0.00 C ATOM 145 C LEU A 13 -3.524 7.622 -8.624 1.00 0.00 C ATOM 146 O LEU A 13 -4.307 7.759 -9.565 1.00 0.00 O ATOM 147 CB LEU A 13 -2.249 5.974 -10.008 1.00 0.00 C ATOM 148 CG LEU A 13 -1.132 4.933 -10.097 1.00 0.00 C ATOM 149 CD1 LEU A 13 -1.514 3.675 -9.334 1.00 0.00 C ATOM 150 CD2 LEU A 13 -0.824 4.605 -11.551 1.00 0.00 C ATOM 0 H LEU A 13 -0.869 6.515 -7.237 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.427 7.703 -9.032 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.204 5.450 -9.966 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.247 6.559 -10.928 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.234 5.351 -9.642 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.708 2.945 -9.408 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.684 3.923 -8.286 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.425 3.254 -9.760 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.027 3.863 -11.596 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.718 4.207 -12.031 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.506 5.510 -12.069 1.00 0.00 H new ATOM 162 N HIS A 14 -3.788 8.052 -7.395 1.00 0.00 N ATOM 163 CA HIS A 14 -5.041 8.726 -7.073 1.00 0.00 C ATOM 164 C HIS A 14 -4.958 9.408 -5.711 1.00 0.00 C ATOM 165 O HIS A 14 -4.245 8.951 -4.818 1.00 0.00 O ATOM 166 CB HIS A 14 -6.199 7.727 -7.085 1.00 0.00 C ATOM 167 CG HIS A 14 -6.711 7.420 -8.459 1.00 0.00 C ATOM 168 ND1 HIS A 14 -7.013 8.396 -9.385 1.00 0.00 N ATOM 169 CD2 HIS A 14 -6.972 6.237 -9.063 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.439 7.827 -10.498 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.424 6.517 -10.329 1.00 0.00 N ATOM 0 H HIS A 14 -3.151 7.946 -6.605 1.00 0.00 H new ATOM 0 HA HIS A 14 -5.219 9.489 -7.831 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.874 6.800 -6.612 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -7.016 8.123 -6.482 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.848 5.256 -8.630 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.747 8.345 -11.394 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.703 5.826 -11.026 1.00 0.00 H new ATOM 180 N THR A 15 -5.690 10.507 -5.559 1.00 0.00 N ATOM 181 CA THR A 15 -5.697 11.254 -4.308 1.00 0.00 C ATOM 182 C THR A 15 -6.945 10.944 -3.489 1.00 0.00 C ATOM 183 O THR A 15 -8.021 11.483 -3.750 1.00 0.00 O ATOM 184 CB THR A 15 -5.627 12.773 -4.560 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.701 13.052 -5.616 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.203 13.511 -3.299 1.00 0.00 C ATOM 0 H THR A 15 -6.286 10.900 -6.288 1.00 0.00 H new ATOM 0 HA THR A 15 -4.813 10.944 -3.750 1.00 0.00 H new ATOM 0 HB THR A 15 -6.620 13.118 -4.848 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.663 14.019 -5.771 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.160 14.581 -3.501 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.925 13.320 -2.505 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.219 13.161 -2.986 1.00 0.00 H new ATOM 194 N TYR A 16 -6.794 10.073 -2.498 1.00 0.00 N ATOM 195 CA TYR A 16 -7.910 9.689 -1.642 1.00 0.00 C ATOM 196 C TYR A 16 -7.727 10.237 -0.230 1.00 0.00 C ATOM 197 O TYR A 16 -6.787 9.869 0.474 1.00 0.00 O ATOM 198 CB TYR A 16 -8.045 8.166 -1.596 1.00 0.00 C ATOM 199 CG TYR A 16 -9.211 7.686 -0.761 1.00 0.00 C ATOM 200 CD1 TYR A 16 -10.468 7.508 -1.326 1.00 0.00 C ATOM 201 CD2 TYR A 16 -9.057 7.412 0.592 1.00 0.00 C ATOM 202 CE1 TYR A 16 -11.537 7.071 -0.568 1.00 0.00 C ATOM 203 CE2 TYR A 16 -10.119 6.973 1.358 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.357 6.804 0.774 1.00 0.00 C ATOM 205 OH TYR A 16 -12.418 6.368 1.533 1.00 0.00 O ATOM 0 H TYR A 16 -5.910 9.619 -2.267 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.821 10.115 -2.063 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.157 7.789 -2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.124 7.740 -1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.612 7.715 -2.376 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.089 7.545 1.053 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.508 6.939 -1.023 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.981 6.763 2.408 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.580 7.002 2.263 1.00 0.00 H new ATOM 215 N SER A 17 -8.634 11.120 0.178 1.00 0.00 N ATOM 216 CA SER A 17 -8.572 11.723 1.504 1.00 0.00 C ATOM 217 C SER A 17 -9.284 10.849 2.531 1.00 0.00 C ATOM 218 O SER A 17 -10.510 10.867 2.634 1.00 0.00 O ATOM 219 CB SER A 17 -9.198 13.118 1.483 1.00 0.00 C ATOM 220 OG SER A 17 -10.442 13.109 0.804 1.00 0.00 O ATOM 0 H SER A 17 -9.420 11.433 -0.391 1.00 0.00 H new ATOM 0 HA SER A 17 -7.523 11.808 1.789 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.340 13.472 2.504 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.519 13.817 0.995 1.00 0.00 H new ATOM 0 HG SER A 17 -10.822 14.012 0.806 1.00 0.00 H new ATOM 226 N ALA A 18 -8.506 10.084 3.290 1.00 0.00 N ATOM 227 CA ALA A 18 -9.061 9.204 4.311 1.00 0.00 C ATOM 228 C ALA A 18 -10.195 9.887 5.067 1.00 0.00 C ATOM 229 O ALA A 18 -10.055 11.023 5.522 1.00 0.00 O ATOM 230 CB ALA A 18 -7.971 8.763 5.277 1.00 0.00 C ATOM 0 H ALA A 18 -7.489 10.056 3.217 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.469 8.324 3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.400 8.106 6.034 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.195 8.228 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.537 9.638 5.760 1.00 0.00 H new ATOM 236 N HIS A 19 -11.319 9.189 5.197 1.00 0.00 N ATOM 237 CA HIS A 19 -12.478 9.730 5.899 1.00 0.00 C ATOM 238 C HIS A 19 -12.685 9.019 7.233 1.00 0.00 C ATOM 239 O HIS A 19 -13.260 9.583 8.164 1.00 0.00 O ATOM 240 CB HIS A 19 -13.732 9.594 5.035 1.00 0.00 C ATOM 241 CG HIS A 19 -13.568 10.142 3.650 1.00 0.00 C ATOM 242 ND1 HIS A 19 -12.911 11.324 3.382 1.00 0.00 N ATOM 243 CD2 HIS A 19 -13.979 9.661 2.454 1.00 0.00 C ATOM 244 CE1 HIS A 19 -12.926 11.547 2.080 1.00 0.00 C ATOM 245 NE2 HIS A 19 -13.568 10.553 1.494 1.00 0.00 N ATOM 0 H HIS A 19 -11.452 8.248 4.826 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.294 10.786 6.095 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -14.006 8.541 4.970 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.558 10.109 5.525 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -14.528 8.746 2.286 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -12.488 12.398 1.580 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -13.732 10.462 0.491 1.00 0.00 H new ATOM 254 N ARG A 20 -12.214 7.779 7.317 1.00 0.00 N ATOM 255 CA ARG A 20 -12.350 6.992 8.536 1.00 0.00 C ATOM 256 C ARG A 20 -10.982 6.649 9.117 1.00 0.00 C ATOM 257 O ARG A 20 -9.958 6.712 8.437 1.00 0.00 O ATOM 258 CB ARG A 20 -13.133 5.708 8.255 1.00 0.00 C ATOM 259 CG ARG A 20 -14.635 5.858 8.437 1.00 0.00 C ATOM 260 CD ARG A 20 -15.289 4.531 8.787 1.00 0.00 C ATOM 261 NE ARG A 20 -16.670 4.460 8.317 1.00 0.00 N ATOM 262 CZ ARG A 20 -17.507 3.481 8.641 1.00 0.00 C ATOM 263 NH1 ARG A 20 -17.107 2.497 9.433 1.00 0.00 N ATOM 264 NH2 ARG A 20 -18.749 3.487 8.173 1.00 0.00 N ATOM 0 H ARG A 20 -11.735 7.298 6.555 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.896 7.590 9.266 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.930 5.385 7.234 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.772 4.920 8.917 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.836 6.583 9.225 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.076 6.252 7.521 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.714 3.716 8.347 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -15.266 4.390 9.868 1.00 0.00 H new ATOM 0 HE ARG A 20 -17.010 5.203 7.707 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -16.154 2.490 9.796 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.752 1.747 9.680 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -19.061 4.244 7.564 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -19.391 2.735 8.422 1.00 0.00 H new ATOM 278 N PRO A 21 -10.962 6.277 10.406 1.00 0.00 N ATOM 279 CA PRO A 21 -9.726 5.916 11.107 1.00 0.00 C ATOM 280 C PRO A 21 -9.144 4.595 10.615 1.00 0.00 C ATOM 281 O PRO A 21 -8.104 4.148 11.096 1.00 0.00 O ATOM 282 CB PRO A 21 -10.169 5.795 12.567 1.00 0.00 C ATOM 283 CG PRO A 21 -11.621 5.471 12.497 1.00 0.00 C ATOM 284 CD PRO A 21 -12.145 6.179 11.278 1.00 0.00 C ATOM 0 HA PRO A 21 -8.937 6.651 10.946 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.614 5.014 13.086 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.996 6.723 13.111 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.777 4.395 12.421 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.139 5.806 13.396 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -12.950 5.618 10.802 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.545 7.162 11.525 1.00 0.00 H new ATOM 292 N GLU A 22 -9.823 3.977 9.654 1.00 0.00 N ATOM 293 CA GLU A 22 -9.372 2.706 9.098 1.00 0.00 C ATOM 294 C GLU A 22 -8.923 2.875 7.649 1.00 0.00 C ATOM 295 O GLU A 22 -8.167 2.058 7.124 1.00 0.00 O ATOM 296 CB GLU A 22 -10.490 1.664 9.178 1.00 0.00 C ATOM 297 CG GLU A 22 -11.653 1.945 8.242 1.00 0.00 C ATOM 298 CD GLU A 22 -12.645 0.800 8.184 1.00 0.00 C ATOM 299 OE1 GLU A 22 -12.299 -0.310 8.640 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.769 1.014 7.682 1.00 0.00 O ATOM 0 H GLU A 22 -10.686 4.335 9.245 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.521 2.362 9.687 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.077 0.682 8.946 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.861 1.620 10.202 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.167 2.849 8.568 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.270 2.140 7.240 1.00 0.00 H new ATOM 307 N GLU A 23 -9.394 3.941 7.010 1.00 0.00 N ATOM 308 CA GLU A 23 -9.042 4.216 5.622 1.00 0.00 C ATOM 309 C GLU A 23 -7.618 4.756 5.519 1.00 0.00 C ATOM 310 O GLU A 23 -7.093 5.340 6.468 1.00 0.00 O ATOM 311 CB GLU A 23 -10.024 5.219 5.012 1.00 0.00 C ATOM 312 CG GLU A 23 -11.407 4.641 4.763 1.00 0.00 C ATOM 313 CD GLU A 23 -12.416 5.697 4.354 1.00 0.00 C ATOM 314 OE1 GLU A 23 -11.991 6.785 3.913 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.631 5.434 4.476 1.00 0.00 O ATOM 0 H GLU A 23 -10.020 4.628 7.431 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.099 3.279 5.067 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.113 6.078 5.677 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.617 5.586 4.069 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.344 3.882 3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.756 4.141 5.667 1.00 0.00 H new ATOM 322 N LEU A 24 -6.998 4.555 4.361 1.00 0.00 N ATOM 323 CA LEU A 24 -5.635 5.020 4.133 1.00 0.00 C ATOM 324 C LEU A 24 -5.607 6.135 3.091 1.00 0.00 C ATOM 325 O LEU A 24 -6.218 6.020 2.029 1.00 0.00 O ATOM 326 CB LEU A 24 -4.748 3.859 3.678 1.00 0.00 C ATOM 327 CG LEU A 24 -3.276 3.939 4.085 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.577 2.615 3.821 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.579 5.070 3.343 1.00 0.00 C ATOM 0 H LEU A 24 -7.418 4.073 3.566 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.251 5.416 5.073 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.164 2.933 4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.801 3.792 2.591 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.224 4.146 5.154 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.531 2.691 4.117 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.061 1.827 4.398 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.638 2.377 2.759 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.532 5.113 3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.640 4.893 2.269 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.064 6.016 3.583 1.00 0.00 H new ATOM 341 N ASP A 25 -4.892 7.210 3.403 1.00 0.00 N ATOM 342 CA ASP A 25 -4.782 8.344 2.493 1.00 0.00 C ATOM 343 C ASP A 25 -3.894 8.000 1.301 1.00 0.00 C ATOM 344 O ASP A 25 -2.700 7.740 1.457 1.00 0.00 O ATOM 345 CB ASP A 25 -4.220 9.562 3.228 1.00 0.00 C ATOM 346 CG ASP A 25 -2.900 9.268 3.912 1.00 0.00 C ATOM 347 OD1 ASP A 25 -2.614 8.078 4.163 1.00 0.00 O ATOM 348 OD2 ASP A 25 -2.152 10.226 4.196 1.00 0.00 O ATOM 0 H ASP A 25 -4.380 7.320 4.278 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.780 8.580 2.124 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.085 10.379 2.520 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.943 9.900 3.970 1.00 0.00 H new ATOM 353 N LEU A 26 -4.485 7.999 0.111 1.00 0.00 N ATOM 354 CA LEU A 26 -3.748 7.685 -1.108 1.00 0.00 C ATOM 355 C LEU A 26 -3.327 8.959 -1.833 1.00 0.00 C ATOM 356 O LEU A 26 -4.109 9.901 -1.957 1.00 0.00 O ATOM 357 CB LEU A 26 -4.601 6.817 -2.034 1.00 0.00 C ATOM 358 CG LEU A 26 -5.289 5.616 -1.383 1.00 0.00 C ATOM 359 CD1 LEU A 26 -6.229 4.940 -2.369 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.256 4.627 -0.864 1.00 0.00 C ATOM 0 H LEU A 26 -5.472 8.212 -0.036 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.850 7.134 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.366 7.447 -2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.968 6.453 -2.843 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.878 5.973 -0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.709 4.088 -1.888 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.990 5.651 -2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.663 4.596 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.763 3.779 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.640 4.276 -1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.623 5.117 -0.124 1.00 0.00 H new ATOM 372 N GLN A 27 -2.087 8.980 -2.312 1.00 0.00 N ATOM 373 CA GLN A 27 -1.563 10.138 -3.026 1.00 0.00 C ATOM 374 C GLN A 27 -1.170 9.767 -4.452 1.00 0.00 C ATOM 375 O GLN A 27 -0.376 8.852 -4.670 1.00 0.00 O ATOM 376 CB GLN A 27 -0.356 10.717 -2.286 1.00 0.00 C ATOM 377 CG GLN A 27 -0.709 11.356 -0.952 1.00 0.00 C ATOM 378 CD GLN A 27 -1.113 10.337 0.094 1.00 0.00 C ATOM 379 OE1 GLN A 27 -0.356 9.418 0.408 1.00 0.00 O ATOM 380 NE2 GLN A 27 -2.313 10.493 0.642 1.00 0.00 N ATOM 0 H GLN A 27 -1.427 8.208 -2.218 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.349 10.892 -3.070 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.372 9.923 -2.118 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.125 11.462 -2.920 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.147 11.925 -0.588 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.524 12.065 -1.097 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.909 11.269 0.353 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.639 9.837 1.352 1.00 0.00 H new ATOM 389 N LYS A 28 -1.732 10.482 -5.420 1.00 0.00 N ATOM 390 CA LYS A 28 -1.440 10.229 -6.827 1.00 0.00 C ATOM 391 C LYS A 28 0.065 10.231 -7.079 1.00 0.00 C ATOM 392 O LYS A 28 0.699 11.285 -7.099 1.00 0.00 O ATOM 393 CB LYS A 28 -2.117 11.282 -7.707 1.00 0.00 C ATOM 394 CG LYS A 28 -2.389 10.807 -9.123 1.00 0.00 C ATOM 395 CD LYS A 28 -1.151 10.920 -9.997 1.00 0.00 C ATOM 396 CE LYS A 28 -1.510 10.908 -11.475 1.00 0.00 C ATOM 397 NZ LYS A 28 -1.957 12.248 -11.949 1.00 0.00 N ATOM 0 H LYS A 28 -2.393 11.242 -5.257 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.832 9.245 -7.083 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.059 11.579 -7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.487 12.171 -7.746 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.727 9.771 -9.101 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.197 11.397 -9.557 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.618 11.841 -9.758 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.474 10.094 -9.779 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.645 10.587 -12.056 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.301 10.178 -11.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.192 12.198 -12.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.797 12.544 -11.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.194 12.940 -11.805 1.00 0.00 H new ATOM 411 N GLY A 29 0.630 9.043 -7.273 1.00 0.00 N ATOM 412 CA GLY A 29 2.055 8.932 -7.523 1.00 0.00 C ATOM 413 C GLY A 29 2.837 8.581 -6.273 1.00 0.00 C ATOM 414 O GLY A 29 3.920 9.116 -6.041 1.00 0.00 O ATOM 0 H GLY A 29 0.126 8.156 -7.261 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.229 8.170 -8.283 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.425 9.875 -7.926 1.00 0.00 H new ATOM 418 N GLU A 30 2.286 7.681 -5.464 1.00 0.00 N ATOM 419 CA GLU A 30 2.939 7.262 -4.230 1.00 0.00 C ATOM 420 C GLU A 30 3.066 5.743 -4.169 1.00 0.00 C ATOM 421 O GLU A 30 2.284 5.019 -4.785 1.00 0.00 O ATOM 422 CB GLU A 30 2.157 7.768 -3.016 1.00 0.00 C ATOM 423 CG GLU A 30 0.940 6.922 -2.680 1.00 0.00 C ATOM 424 CD GLU A 30 0.430 7.168 -1.273 1.00 0.00 C ATOM 425 OE1 GLU A 30 1.164 7.788 -0.476 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.704 6.740 -0.970 1.00 0.00 O ATOM 0 H GLU A 30 1.389 7.228 -5.641 1.00 0.00 H new ATOM 0 HA GLU A 30 3.940 7.694 -4.215 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.821 7.794 -2.152 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.836 8.793 -3.202 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.145 7.137 -3.394 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.193 5.868 -2.792 1.00 0.00 H new ATOM 433 N GLY A 31 4.058 5.267 -3.423 1.00 0.00 N ATOM 434 CA GLY A 31 4.270 3.837 -3.296 1.00 0.00 C ATOM 435 C GLY A 31 3.613 3.260 -2.058 1.00 0.00 C ATOM 436 O GLY A 31 3.716 3.830 -0.971 1.00 0.00 O ATOM 0 H GLY A 31 4.719 5.846 -2.904 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.876 3.335 -4.180 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.340 3.633 -3.264 1.00 0.00 H new ATOM 440 N ILE A 32 2.935 2.129 -2.221 1.00 0.00 N ATOM 441 CA ILE A 32 2.259 1.477 -1.107 1.00 0.00 C ATOM 442 C ILE A 32 2.690 0.020 -0.979 1.00 0.00 C ATOM 443 O ILE A 32 2.958 -0.649 -1.978 1.00 0.00 O ATOM 444 CB ILE A 32 0.728 1.535 -1.267 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.248 2.988 -1.264 1.00 0.00 C ATOM 446 CG2 ILE A 32 0.049 0.746 -0.157 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.079 3.187 -1.963 1.00 0.00 C ATOM 0 H ILE A 32 2.839 1.645 -3.114 1.00 0.00 H new ATOM 0 HA ILE A 32 2.543 2.018 -0.205 1.00 0.00 H new ATOM 0 HB ILE A 32 0.460 1.085 -2.223 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.162 3.332 -0.233 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.001 3.612 -1.746 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.032 0.797 -0.284 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.371 -0.294 -0.201 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.321 1.170 0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.357 4.240 -1.922 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.993 2.875 -3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.844 2.590 -1.467 1.00 0.00 H new ATOM 459 N ARG A 33 2.754 -0.466 0.256 1.00 0.00 N ATOM 460 CA ARG A 33 3.152 -1.844 0.515 1.00 0.00 C ATOM 461 C ARG A 33 1.980 -2.655 1.061 1.00 0.00 C ATOM 462 O ARG A 33 1.618 -2.533 2.231 1.00 0.00 O ATOM 463 CB ARG A 33 4.318 -1.883 1.505 1.00 0.00 C ATOM 464 CG ARG A 33 5.220 -3.095 1.335 1.00 0.00 C ATOM 465 CD ARG A 33 6.445 -3.007 2.233 1.00 0.00 C ATOM 466 NE ARG A 33 7.398 -4.081 1.964 1.00 0.00 N ATOM 467 CZ ARG A 33 7.218 -5.338 2.353 1.00 0.00 C ATOM 468 NH1 ARG A 33 6.126 -5.678 3.024 1.00 0.00 N ATOM 469 NH2 ARG A 33 8.131 -6.258 2.070 1.00 0.00 N ATOM 0 H ARG A 33 2.535 0.074 1.093 1.00 0.00 H new ATOM 0 HA ARG A 33 3.470 -2.287 -0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.914 -0.978 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.922 -1.875 2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.661 -4.002 1.568 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.535 -3.173 0.294 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.933 -2.044 2.087 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.134 -3.051 3.277 1.00 0.00 H new ATOM 0 HE ARG A 33 8.248 -3.853 1.449 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.422 -4.973 3.243 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.990 -6.644 3.322 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.972 -6.000 1.553 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.992 -7.223 2.369 1.00 0.00 H new ATOM 483 N VAL A 34 1.390 -3.484 0.205 1.00 0.00 N ATOM 484 CA VAL A 34 0.260 -4.315 0.601 1.00 0.00 C ATOM 485 C VAL A 34 0.689 -5.387 1.597 1.00 0.00 C ATOM 486 O VAL A 34 1.472 -6.279 1.268 1.00 0.00 O ATOM 487 CB VAL A 34 -0.391 -4.994 -0.618 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.248 -6.172 -0.179 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.216 -3.990 -1.409 1.00 0.00 C ATOM 0 H VAL A 34 1.676 -3.598 -0.767 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.469 -3.655 1.073 1.00 0.00 H new ATOM 0 HB VAL A 34 0.399 -5.372 -1.266 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.700 -6.639 -1.054 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.626 -6.901 0.341 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.033 -5.821 0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.669 -4.487 -2.267 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.000 -3.580 -0.772 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.571 -3.182 -1.756 1.00 0.00 H new ATOM 499 N LEU A 35 0.170 -5.295 2.816 1.00 0.00 N ATOM 500 CA LEU A 35 0.498 -6.257 3.862 1.00 0.00 C ATOM 501 C LEU A 35 -0.577 -7.333 3.969 1.00 0.00 C ATOM 502 O LEU A 35 -0.350 -8.489 3.615 1.00 0.00 O ATOM 503 CB LEU A 35 0.658 -5.545 5.207 1.00 0.00 C ATOM 504 CG LEU A 35 1.211 -4.120 5.150 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.654 -3.285 6.292 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.732 -4.137 5.190 1.00 0.00 C ATOM 0 H LEU A 35 -0.480 -4.564 3.105 1.00 0.00 H new ATOM 0 HA LEU A 35 1.441 -6.736 3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.314 -5.517 5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.316 -6.144 5.837 1.00 0.00 H new ATOM 0 HG LEU A 35 0.897 -3.666 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.059 -2.275 6.235 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.433 -3.245 6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.936 -3.736 7.244 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.109 -3.115 5.149 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.066 -4.610 6.113 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.112 -4.699 4.337 1.00 0.00 H new ATOM 518 N GLY A 36 -1.751 -6.944 4.458 1.00 0.00 N ATOM 519 CA GLY A 36 -2.845 -7.886 4.600 1.00 0.00 C ATOM 520 C GLY A 36 -3.914 -7.698 3.542 1.00 0.00 C ATOM 521 O GLY A 36 -3.877 -6.736 2.775 1.00 0.00 O ATOM 0 H GLY A 36 -1.963 -5.993 4.758 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.455 -8.902 4.541 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.292 -7.773 5.588 1.00 0.00 H new ATOM 525 N LYS A 37 -4.870 -8.620 3.499 1.00 0.00 N ATOM 526 CA LYS A 37 -5.955 -8.553 2.527 1.00 0.00 C ATOM 527 C LYS A 37 -7.310 -8.519 3.225 1.00 0.00 C ATOM 528 O LYS A 37 -7.740 -9.511 3.815 1.00 0.00 O ATOM 529 CB LYS A 37 -5.889 -9.749 1.575 1.00 0.00 C ATOM 530 CG LYS A 37 -6.944 -9.716 0.483 1.00 0.00 C ATOM 531 CD LYS A 37 -6.753 -10.849 -0.512 1.00 0.00 C ATOM 532 CE LYS A 37 -7.419 -10.539 -1.844 1.00 0.00 C ATOM 533 NZ LYS A 37 -7.236 -11.644 -2.825 1.00 0.00 N ATOM 0 H LYS A 37 -4.915 -9.423 4.126 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.839 -7.633 1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.902 -9.782 1.114 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.003 -10.668 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.935 -9.787 0.931 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.898 -8.760 -0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.688 -11.022 -0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.169 -11.769 -0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.484 -10.366 -1.686 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.003 -9.618 -2.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.704 -11.395 -3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.221 -11.793 -2.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.655 -12.517 -2.446 1.00 0.00 H new ATOM 547 N TYR A 38 -7.979 -7.374 3.155 1.00 0.00 N ATOM 548 CA TYR A 38 -9.285 -7.211 3.782 1.00 0.00 C ATOM 549 C TYR A 38 -10.325 -8.106 3.114 1.00 0.00 C ATOM 550 O TYR A 38 -10.878 -9.008 3.743 1.00 0.00 O ATOM 551 CB TYR A 38 -9.731 -5.750 3.708 1.00 0.00 C ATOM 552 CG TYR A 38 -10.645 -5.339 4.840 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.275 -5.537 6.165 1.00 0.00 C ATOM 554 CD2 TYR A 38 -11.879 -4.753 4.586 1.00 0.00 C ATOM 555 CE1 TYR A 38 -11.107 -5.163 7.203 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.717 -4.375 5.617 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.327 -4.582 6.923 1.00 0.00 C ATOM 558 OH TYR A 38 -13.159 -4.208 7.953 1.00 0.00 O ATOM 0 H TYR A 38 -7.638 -6.544 2.670 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.197 -7.504 4.828 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.849 -5.109 3.713 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.242 -5.582 2.760 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.321 -5.991 6.387 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.188 -4.590 3.564 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.804 -5.324 8.227 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.672 -3.920 5.401 1.00 0.00 H new ATOM 0 HH TYR A 38 -13.978 -3.814 7.586 1.00 0.00 H new ATOM 568 N GLN A 39 -10.583 -7.850 1.836 1.00 0.00 N ATOM 569 CA GLN A 39 -11.556 -8.632 1.082 1.00 0.00 C ATOM 570 C GLN A 39 -11.528 -8.257 -0.396 1.00 0.00 C ATOM 571 O GLN A 39 -10.876 -7.289 -0.789 1.00 0.00 O ATOM 572 CB GLN A 39 -12.961 -8.420 1.648 1.00 0.00 C ATOM 573 CG GLN A 39 -13.444 -6.981 1.553 1.00 0.00 C ATOM 574 CD GLN A 39 -14.076 -6.664 0.212 1.00 0.00 C ATOM 575 OE1 GLN A 39 -13.463 -6.022 -0.640 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.310 -7.115 0.019 1.00 0.00 N ATOM 0 H GLN A 39 -10.132 -7.108 1.301 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.290 -9.685 1.176 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.660 -9.065 1.115 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.974 -8.731 2.693 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -14.168 -6.792 2.345 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -12.604 -6.308 1.722 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.781 -7.643 0.754 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -15.787 -6.933 -0.864 1.00 0.00 H new ATOM 585 N ASP A 40 -12.239 -9.029 -1.211 1.00 0.00 N ATOM 586 CA ASP A 40 -12.296 -8.777 -2.646 1.00 0.00 C ATOM 587 C ASP A 40 -12.652 -7.321 -2.929 1.00 0.00 C ATOM 588 O ASP A 40 -13.813 -6.926 -2.834 1.00 0.00 O ATOM 589 CB ASP A 40 -13.319 -9.703 -3.307 1.00 0.00 C ATOM 590 CG ASP A 40 -12.722 -11.042 -3.695 1.00 0.00 C ATOM 591 OD1 ASP A 40 -11.736 -11.459 -3.053 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.242 -11.672 -4.640 1.00 0.00 O ATOM 0 H ASP A 40 -12.784 -9.834 -0.902 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.310 -8.979 -3.065 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.153 -9.865 -2.624 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.724 -9.218 -4.195 1.00 0.00 H new ATOM 597 N GLY A 41 -11.643 -6.527 -3.276 1.00 0.00 N ATOM 598 CA GLY A 41 -11.870 -5.123 -3.566 1.00 0.00 C ATOM 599 C GLY A 41 -11.130 -4.207 -2.611 1.00 0.00 C ATOM 600 O GLY A 41 -10.749 -3.096 -2.978 1.00 0.00 O ATOM 0 H GLY A 41 -10.673 -6.831 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.554 -4.910 -4.587 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.938 -4.912 -3.513 1.00 0.00 H new ATOM 604 N TRP A 42 -10.927 -4.674 -1.384 1.00 0.00 N ATOM 605 CA TRP A 42 -10.229 -3.887 -0.374 1.00 0.00 C ATOM 606 C TRP A 42 -8.984 -4.616 0.119 1.00 0.00 C ATOM 607 O TRP A 42 -9.011 -5.826 0.348 1.00 0.00 O ATOM 608 CB TRP A 42 -11.160 -3.589 0.803 1.00 0.00 C ATOM 609 CG TRP A 42 -12.278 -2.653 0.453 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.563 -2.993 0.139 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.210 -1.225 0.381 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.297 -1.862 -0.124 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.490 -0.764 0.018 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.192 -0.291 0.590 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.777 0.589 -0.141 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.478 1.052 0.431 1.00 0.00 C ATOM 617 CH2 TRP A 42 -12.761 1.482 0.070 1.00 0.00 C ATOM 0 H TRP A 42 -11.235 -5.592 -1.065 1.00 0.00 H new ATOM 0 HA TRP A 42 -9.920 -2.947 -0.831 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.581 -4.525 1.170 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.578 -3.160 1.618 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -13.946 -4.002 0.103 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.283 -1.843 -0.383 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.200 -0.612 0.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.766 0.922 -0.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.698 1.783 0.588 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -12.953 2.539 -0.044 1.00 0.00 H new ATOM 628 N LEU A 43 -7.894 -3.874 0.281 1.00 0.00 N ATOM 629 CA LEU A 43 -6.638 -4.450 0.748 1.00 0.00 C ATOM 630 C LEU A 43 -5.988 -3.559 1.801 1.00 0.00 C ATOM 631 O LEU A 43 -6.212 -2.349 1.830 1.00 0.00 O ATOM 632 CB LEU A 43 -5.680 -4.654 -0.427 1.00 0.00 C ATOM 633 CG LEU A 43 -6.288 -5.262 -1.692 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.356 -5.069 -2.878 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.589 -6.739 -1.482 1.00 0.00 C ATOM 0 H LEU A 43 -7.855 -2.872 0.096 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.857 -5.416 1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.243 -3.689 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.863 -5.295 -0.096 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.225 -4.748 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.805 -5.508 -3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.191 -4.004 -3.042 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.403 -5.557 -2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.021 -7.155 -2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.666 -7.268 -1.243 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.296 -6.853 -0.660 1.00 0.00 H new ATOM 647 N LYS A 44 -5.179 -4.165 2.663 1.00 0.00 N ATOM 648 CA LYS A 44 -4.492 -3.426 3.717 1.00 0.00 C ATOM 649 C LYS A 44 -3.011 -3.266 3.391 1.00 0.00 C ATOM 650 O LYS A 44 -2.303 -4.249 3.176 1.00 0.00 O ATOM 651 CB LYS A 44 -4.656 -4.142 5.059 1.00 0.00 C ATOM 652 CG LYS A 44 -3.792 -3.563 6.167 1.00 0.00 C ATOM 653 CD LYS A 44 -4.197 -4.101 7.529 1.00 0.00 C ATOM 654 CE LYS A 44 -3.845 -3.125 8.641 1.00 0.00 C ATOM 655 NZ LYS A 44 -4.129 -3.693 9.988 1.00 0.00 N ATOM 0 H LYS A 44 -4.983 -5.166 2.653 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.940 -2.435 3.784 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.702 -4.093 5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.410 -5.196 4.931 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.746 -3.803 5.977 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.876 -2.476 6.165 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.269 -4.296 7.540 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.698 -5.054 7.708 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.789 -2.862 8.573 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.412 -2.204 8.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.876 -2.997 10.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.141 -3.920 10.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.569 -4.558 10.125 1.00 0.00 H new ATOM 669 N GLY A 45 -2.547 -2.020 3.359 1.00 0.00 N ATOM 670 CA GLY A 45 -1.152 -1.755 3.061 1.00 0.00 C ATOM 671 C GLY A 45 -0.633 -0.519 3.768 1.00 0.00 C ATOM 672 O GLY A 45 -1.411 0.276 4.296 1.00 0.00 O ATOM 0 H GLY A 45 -3.113 -1.190 3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.551 -2.616 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.031 -1.632 1.985 1.00 0.00 H new ATOM 676 N LEU A 46 0.685 -0.356 3.780 1.00 0.00 N ATOM 677 CA LEU A 46 1.309 0.792 4.429 1.00 0.00 C ATOM 678 C LEU A 46 1.943 1.721 3.400 1.00 0.00 C ATOM 679 O LEU A 46 2.890 1.345 2.709 1.00 0.00 O ATOM 680 CB LEU A 46 2.366 0.324 5.431 1.00 0.00 C ATOM 681 CG LEU A 46 3.321 1.399 5.949 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.381 1.719 4.907 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.553 2.655 6.334 1.00 0.00 C ATOM 0 H LEU A 46 1.343 -1.004 3.348 1.00 0.00 H new ATOM 0 HA LEU A 46 0.533 1.344 4.960 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.856 -0.123 6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.957 -0.464 4.964 1.00 0.00 H new ATOM 0 HG LEU A 46 3.820 1.015 6.839 1.00 0.00 H new ATOM 0 HD11 LEU A 46 5.052 2.486 5.294 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.952 0.819 4.681 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.900 2.082 3.998 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.249 3.409 6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.026 3.041 5.461 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.833 2.416 7.116 1.00 0.00 H new ATOM 695 N SER A 47 1.416 2.938 3.304 1.00 0.00 N ATOM 696 CA SER A 47 1.930 3.922 2.358 1.00 0.00 C ATOM 697 C SER A 47 3.397 4.233 2.642 1.00 0.00 C ATOM 698 O SER A 47 3.748 4.685 3.732 1.00 0.00 O ATOM 699 CB SER A 47 1.102 5.206 2.425 1.00 0.00 C ATOM 700 OG SER A 47 1.261 5.977 1.247 1.00 0.00 O ATOM 0 H SER A 47 0.633 3.266 3.870 1.00 0.00 H new ATOM 0 HA SER A 47 1.853 3.501 1.355 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.050 4.957 2.561 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.405 5.793 3.292 1.00 0.00 H new ATOM 0 HG SER A 47 1.015 6.908 1.430 1.00 0.00 H new ATOM 706 N LEU A 48 4.249 3.989 1.652 1.00 0.00 N ATOM 707 CA LEU A 48 5.678 4.243 1.793 1.00 0.00 C ATOM 708 C LEU A 48 5.978 5.736 1.696 1.00 0.00 C ATOM 709 O LEU A 48 7.093 6.176 1.980 1.00 0.00 O ATOM 710 CB LEU A 48 6.459 3.484 0.719 1.00 0.00 C ATOM 711 CG LEU A 48 6.124 1.999 0.570 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.548 1.492 -0.800 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.792 1.188 1.671 1.00 0.00 C ATOM 0 H LEU A 48 3.975 3.616 0.743 1.00 0.00 H new ATOM 0 HA LEU A 48 5.989 3.892 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.288 3.973 -0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.523 3.576 0.938 1.00 0.00 H new ATOM 0 HG LEU A 48 5.045 1.878 0.662 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.302 0.434 -0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.023 2.052 -1.574 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.623 1.626 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.542 0.134 1.549 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.873 1.314 1.611 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.440 1.534 2.643 1.00 0.00 H new ATOM 725 N LEU A 49 4.976 6.510 1.294 1.00 0.00 N ATOM 726 CA LEU A 49 5.132 7.955 1.162 1.00 0.00 C ATOM 727 C LEU A 49 4.723 8.666 2.447 1.00 0.00 C ATOM 728 O LEU A 49 5.485 9.460 3.001 1.00 0.00 O ATOM 729 CB LEU A 49 4.295 8.472 -0.009 1.00 0.00 C ATOM 730 CG LEU A 49 4.135 9.990 -0.101 1.00 0.00 C ATOM 731 CD1 LEU A 49 3.983 10.424 -1.551 1.00 0.00 C ATOM 732 CD2 LEU A 49 2.941 10.451 0.723 1.00 0.00 C ATOM 0 H LEU A 49 4.048 6.162 1.054 1.00 0.00 H new ATOM 0 HA LEU A 49 6.184 8.167 0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.745 8.117 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.303 8.025 0.054 1.00 0.00 H new ATOM 0 HG LEU A 49 5.033 10.456 0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.870 11.507 -1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.868 10.127 -2.114 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.102 9.949 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 49 2.842 11.534 0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.035 9.976 0.347 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.090 10.174 1.766 1.00 0.00 H new ATOM 744 N THR A 50 3.514 8.376 2.920 1.00 0.00 N ATOM 745 CA THR A 50 3.004 8.987 4.141 1.00 0.00 C ATOM 746 C THR A 50 3.399 8.174 5.369 1.00 0.00 C ATOM 747 O THR A 50 3.675 8.731 6.431 1.00 0.00 O ATOM 748 CB THR A 50 1.470 9.124 4.102 1.00 0.00 C ATOM 749 OG1 THR A 50 0.894 7.994 3.437 1.00 0.00 O ATOM 750 CG2 THR A 50 1.059 10.403 3.387 1.00 0.00 C ATOM 0 H THR A 50 2.870 7.722 2.475 1.00 0.00 H new ATOM 0 HA THR A 50 3.449 9.980 4.207 1.00 0.00 H new ATOM 0 HB THR A 50 1.105 9.166 5.128 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.081 8.088 3.418 1.00 0.00 H new ATOM 0 HG21 THR A 50 -0.028 10.478 3.372 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.475 11.263 3.912 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.436 10.385 2.364 1.00 0.00 H new ATOM 758 N GLY A 51 3.424 6.854 5.216 1.00 0.00 N ATOM 759 CA GLY A 51 3.787 5.986 6.321 1.00 0.00 C ATOM 760 C GLY A 51 2.596 5.611 7.180 1.00 0.00 C ATOM 761 O GLY A 51 2.734 5.389 8.383 1.00 0.00 O ATOM 0 H GLY A 51 3.199 6.370 4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.249 5.079 5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.534 6.483 6.939 1.00 0.00 H new ATOM 765 N ARG A 52 1.421 5.542 6.562 1.00 0.00 N ATOM 766 CA ARG A 52 0.200 5.195 7.278 1.00 0.00 C ATOM 767 C ARG A 52 -0.335 3.843 6.817 1.00 0.00 C ATOM 768 O ARG A 52 -0.085 3.415 5.690 1.00 0.00 O ATOM 769 CB ARG A 52 -0.864 6.274 7.070 1.00 0.00 C ATOM 770 CG ARG A 52 -0.362 7.684 7.339 1.00 0.00 C ATOM 771 CD ARG A 52 -1.514 8.664 7.497 1.00 0.00 C ATOM 772 NE ARG A 52 -1.955 8.772 8.885 1.00 0.00 N ATOM 773 CZ ARG A 52 -3.127 9.280 9.246 1.00 0.00 C ATOM 774 NH1 ARG A 52 -3.973 9.724 8.327 1.00 0.00 N ATOM 775 NH2 ARG A 52 -3.457 9.345 10.530 1.00 0.00 N ATOM 0 H ARG A 52 1.289 5.722 5.567 1.00 0.00 H new ATOM 0 HA ARG A 52 0.438 5.130 8.340 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.231 6.217 6.045 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.711 6.068 7.724 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.247 7.688 8.243 1.00 0.00 H new ATOM 0 HG3 ARG A 52 0.281 8.005 6.519 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.206 9.646 7.137 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.350 8.344 6.875 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.328 8.439 9.617 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.724 9.676 7.339 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.873 10.114 8.608 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.810 9.004 11.241 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.358 9.736 10.806 1.00 0.00 H new ATOM 789 N THR A 53 -1.073 3.172 7.697 1.00 0.00 N ATOM 790 CA THR A 53 -1.641 1.868 7.381 1.00 0.00 C ATOM 791 C THR A 53 -3.164 1.905 7.432 1.00 0.00 C ATOM 792 O THR A 53 -3.753 2.263 8.451 1.00 0.00 O ATOM 793 CB THR A 53 -1.134 0.784 8.351 1.00 0.00 C ATOM 794 OG1 THR A 53 0.233 1.036 8.695 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.259 -0.599 7.730 1.00 0.00 C ATOM 0 H THR A 53 -1.291 3.511 8.634 1.00 0.00 H new ATOM 0 HA THR A 53 -1.319 1.620 6.370 1.00 0.00 H new ATOM 0 HB THR A 53 -1.747 0.817 9.251 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.548 0.344 9.313 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.895 -1.348 8.433 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.304 -0.799 7.495 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.667 -0.642 6.816 1.00 0.00 H new ATOM 803 N GLY A 54 -3.798 1.533 6.324 1.00 0.00 N ATOM 804 CA GLY A 54 -5.248 1.532 6.264 1.00 0.00 C ATOM 805 C GLY A 54 -5.782 0.617 5.179 1.00 0.00 C ATOM 806 O GLY A 54 -5.038 -0.181 4.609 1.00 0.00 O ATOM 0 H GLY A 54 -3.333 1.232 5.467 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.648 1.219 7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.602 2.547 6.086 1.00 0.00 H new ATOM 810 N ILE A 55 -7.075 0.731 4.895 1.00 0.00 N ATOM 811 CA ILE A 55 -7.708 -0.093 3.872 1.00 0.00 C ATOM 812 C ILE A 55 -8.006 0.721 2.618 1.00 0.00 C ATOM 813 O ILE A 55 -8.725 1.719 2.668 1.00 0.00 O ATOM 814 CB ILE A 55 -9.016 -0.722 4.386 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.889 0.341 5.056 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.714 -1.856 5.354 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.283 -0.145 5.390 1.00 0.00 C ATOM 0 H ILE A 55 -7.705 1.386 5.359 1.00 0.00 H new ATOM 0 HA ILE A 55 -7.004 -0.888 3.627 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.563 -1.132 3.537 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.401 0.677 5.971 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.963 1.207 4.398 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.649 -2.290 5.709 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.128 -2.622 4.846 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.149 -1.470 6.202 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.846 0.660 5.862 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.790 -0.454 4.476 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.219 -0.992 6.073 1.00 0.00 H new ATOM 829 N PHE A 56 -7.450 0.287 1.491 1.00 0.00 N ATOM 830 CA PHE A 56 -7.657 0.974 0.222 1.00 0.00 C ATOM 831 C PHE A 56 -8.200 0.015 -0.834 1.00 0.00 C ATOM 832 O PHE A 56 -7.978 -1.194 -0.783 1.00 0.00 O ATOM 833 CB PHE A 56 -6.347 1.597 -0.264 1.00 0.00 C ATOM 834 CG PHE A 56 -5.166 0.678 -0.146 1.00 0.00 C ATOM 835 CD1 PHE A 56 -4.989 -0.364 -1.043 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.232 0.854 0.863 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.902 -1.211 -0.937 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.144 0.009 0.974 1.00 0.00 C ATOM 839 CZ PHE A 56 -2.979 -1.025 0.073 1.00 0.00 C ATOM 0 H PHE A 56 -6.853 -0.538 1.431 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.391 1.764 0.381 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.461 1.897 -1.306 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.151 2.503 0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.709 -0.516 -1.834 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.356 1.661 1.570 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.775 -2.018 -1.644 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.423 0.157 1.765 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.130 -1.687 0.158 1.00 0.00 H new ATOM 849 N PRO A 57 -8.931 0.567 -1.814 1.00 0.00 N ATOM 850 CA PRO A 57 -9.521 -0.220 -2.900 1.00 0.00 C ATOM 851 C PRO A 57 -8.469 -0.766 -3.859 1.00 0.00 C ATOM 852 O PRO A 57 -7.687 -0.009 -4.435 1.00 0.00 O ATOM 853 CB PRO A 57 -10.426 0.787 -3.616 1.00 0.00 C ATOM 854 CG PRO A 57 -9.825 2.116 -3.316 1.00 0.00 C ATOM 855 CD PRO A 57 -9.236 2.003 -1.937 1.00 0.00 C ATOM 0 HA PRO A 57 -10.048 -1.098 -2.527 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.456 0.599 -4.689 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.452 0.725 -3.253 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.059 2.372 -4.048 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.578 2.903 -3.355 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.340 2.615 -1.831 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -9.939 2.332 -1.171 1.00 0.00 H new ATOM 863 N SER A 58 -8.454 -2.084 -4.026 1.00 0.00 N ATOM 864 CA SER A 58 -7.495 -2.732 -4.912 1.00 0.00 C ATOM 865 C SER A 58 -7.534 -2.109 -6.304 1.00 0.00 C ATOM 866 O SER A 58 -6.514 -2.023 -6.988 1.00 0.00 O ATOM 867 CB SER A 58 -7.785 -4.231 -5.004 1.00 0.00 C ATOM 868 OG SER A 58 -9.054 -4.471 -5.588 1.00 0.00 O ATOM 0 H SER A 58 -9.096 -2.725 -3.559 1.00 0.00 H new ATOM 0 HA SER A 58 -6.498 -2.587 -4.496 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.011 -4.719 -5.596 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.750 -4.673 -4.008 1.00 0.00 H new ATOM 0 HG SER A 58 -9.214 -5.437 -5.637 1.00 0.00 H new ATOM 874 N ASP A 59 -8.720 -1.675 -6.717 1.00 0.00 N ATOM 875 CA ASP A 59 -8.894 -1.058 -8.027 1.00 0.00 C ATOM 876 C ASP A 59 -8.025 0.189 -8.161 1.00 0.00 C ATOM 877 O ASP A 59 -7.693 0.610 -9.269 1.00 0.00 O ATOM 878 CB ASP A 59 -10.363 -0.697 -8.253 1.00 0.00 C ATOM 879 CG ASP A 59 -10.646 -0.288 -9.685 1.00 0.00 C ATOM 880 OD1 ASP A 59 -9.941 0.607 -10.198 1.00 0.00 O ATOM 881 OD2 ASP A 59 -11.571 -0.865 -10.295 1.00 0.00 O ATOM 0 H ASP A 59 -9.575 -1.739 -6.164 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.584 -1.778 -8.784 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.988 -1.551 -7.992 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.641 0.118 -7.584 1.00 0.00 H new ATOM 886 N TYR A 60 -7.661 0.774 -7.025 1.00 0.00 N ATOM 887 CA TYR A 60 -6.833 1.974 -7.016 1.00 0.00 C ATOM 888 C TYR A 60 -5.352 1.616 -7.095 1.00 0.00 C ATOM 889 O TYR A 60 -4.540 2.390 -7.601 1.00 0.00 O ATOM 890 CB TYR A 60 -7.103 2.796 -5.754 1.00 0.00 C ATOM 891 CG TYR A 60 -8.304 3.707 -5.870 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.554 3.202 -6.207 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.189 5.073 -5.642 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.654 4.032 -6.315 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.283 5.909 -5.746 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.513 5.384 -6.083 1.00 0.00 C ATOM 897 OH TYR A 60 -11.606 6.213 -6.188 1.00 0.00 O ATOM 0 H TYR A 60 -7.926 0.437 -6.100 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.092 2.569 -7.892 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.252 2.118 -4.914 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.222 3.397 -5.527 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.668 2.143 -6.388 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.227 5.488 -5.379 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.618 3.624 -6.580 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.176 6.968 -5.564 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.337 7.135 -5.992 1.00 0.00 H new ATOM 907 N VAL A 61 -5.009 0.434 -6.592 1.00 0.00 N ATOM 908 CA VAL A 61 -3.627 -0.030 -6.607 1.00 0.00 C ATOM 909 C VAL A 61 -3.445 -1.184 -7.587 1.00 0.00 C ATOM 910 O VAL A 61 -4.185 -2.167 -7.547 1.00 0.00 O ATOM 911 CB VAL A 61 -3.172 -0.483 -5.207 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.148 0.695 -4.246 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.077 -1.589 -4.686 1.00 0.00 C ATOM 0 H VAL A 61 -5.669 -0.219 -6.169 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.014 0.813 -6.925 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.159 -0.879 -5.283 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.824 0.355 -3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.455 1.451 -4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.147 1.124 -4.171 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.742 -1.897 -3.696 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.101 -1.222 -4.624 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.037 -2.441 -5.364 1.00 0.00 H new