USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 455 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 131:sc= 0.0837 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot -160:sc= -3.96! USER MOD Single : A 8 THR OG1 : rot 149:sc= 1.01 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.204 USER MOD Single : A 17 HIS : no HD1:sc= 0.0188 K(o=0.019,f=-0.82) USER MOD Single : A 19 GLN : amide:sc= 0.419 X(o=0.42,f=-0.032) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ -177:sc= 1.38 (180deg=1.36) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0118 F(o=-0.88,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.805 6.199 14.982 1.00 0.00 N ATOM 2 CA MET A 1 -3.718 7.153 14.308 1.00 0.00 C ATOM 3 C MET A 1 -3.455 7.161 12.792 1.00 0.00 C ATOM 4 O MET A 1 -2.338 6.858 12.354 1.00 0.00 O ATOM 5 CB MET A 1 -3.548 8.579 14.918 1.00 0.00 C ATOM 6 CG MET A 1 -4.473 9.660 14.338 1.00 0.00 C ATOM 7 SD MET A 1 -4.284 11.264 15.155 1.00 0.00 S ATOM 8 CE MET A 1 -5.420 12.289 14.216 1.00 0.00 C ATOM 0 H1 MET A 1 -2.356 6.664 15.797 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.346 5.373 15.310 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.071 5.889 14.313 1.00 0.00 H new ATOM 0 HA MET A 1 -4.748 6.836 14.469 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.718 8.518 15.993 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.515 8.895 14.776 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.267 9.774 13.274 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.508 9.332 14.429 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.405 13.305 14.611 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.117 12.303 13.169 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.428 11.883 14.297 1.00 0.00 H new ATOM 20 N SER A 2 -4.497 7.496 12.005 1.00 0.00 N ATOM 21 CA SER A 2 -4.389 7.673 10.554 1.00 0.00 C ATOM 22 C SER A 2 -3.521 8.900 10.222 1.00 0.00 C ATOM 23 O SER A 2 -3.629 9.940 10.880 1.00 0.00 O ATOM 24 CB SER A 2 -5.795 7.831 9.940 1.00 0.00 C ATOM 25 OG SER A 2 -6.621 6.730 10.283 1.00 0.00 O ATOM 0 H SER A 2 -5.439 7.651 12.365 1.00 0.00 H new ATOM 0 HA SER A 2 -3.912 6.791 10.128 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.249 8.756 10.294 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.717 7.909 8.856 1.00 0.00 H new ATOM 0 HG SER A 2 -7.509 6.851 9.885 1.00 0.00 H new ATOM 31 N GLY A 3 -2.649 8.753 9.215 1.00 0.00 N ATOM 32 CA GLY A 3 -1.784 9.838 8.748 1.00 0.00 C ATOM 33 C GLY A 3 -1.617 9.783 7.242 1.00 0.00 C ATOM 34 O GLY A 3 -2.603 9.918 6.507 1.00 0.00 O ATOM 0 H GLY A 3 -2.526 7.879 8.704 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.210 10.799 9.036 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.809 9.765 9.229 1.00 0.00 H new ATOM 38 N ALA A 4 -0.370 9.581 6.785 1.00 0.00 N ATOM 39 CA ALA A 4 -0.052 9.391 5.367 1.00 0.00 C ATOM 40 C ALA A 4 -0.546 8.009 4.910 1.00 0.00 C ATOM 41 O ALA A 4 -0.397 7.023 5.643 1.00 0.00 O ATOM 42 CB ALA A 4 1.461 9.545 5.142 1.00 0.00 C ATOM 0 H ALA A 4 0.447 9.545 7.395 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.558 10.151 4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.688 9.402 4.086 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.775 10.543 5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.994 8.799 5.732 1.00 0.00 H new ATOM 48 N ARG A 5 -1.152 7.949 3.710 1.00 0.00 N ATOM 49 CA ARG A 5 -1.696 6.704 3.146 1.00 0.00 C ATOM 50 C ARG A 5 -1.898 6.815 1.628 1.00 0.00 C ATOM 51 O ARG A 5 -1.746 7.891 1.034 1.00 0.00 O ATOM 52 CB ARG A 5 -3.029 6.298 3.848 1.00 0.00 C ATOM 53 CG ARG A 5 -4.129 7.376 3.817 1.00 0.00 C ATOM 54 CD ARG A 5 -5.464 6.864 4.378 1.00 0.00 C ATOM 55 NE ARG A 5 -5.335 6.316 5.743 1.00 0.00 N ATOM 56 CZ ARG A 5 -6.321 5.739 6.434 1.00 0.00 C ATOM 57 NH1 ARG A 5 -7.550 5.663 5.934 1.00 0.00 N ATOM 58 NH2 ARG A 5 -6.077 5.243 7.633 1.00 0.00 N ATOM 0 H ARG A 5 -1.277 8.762 3.106 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.962 5.920 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.412 5.394 3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.815 6.047 4.887 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.803 8.241 4.394 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.274 7.714 2.791 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.187 7.679 4.385 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.859 6.093 3.717 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.422 6.383 6.193 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.750 6.048 5.011 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.293 5.219 6.473 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.138 5.302 8.028 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.827 4.801 8.165 1.00 0.00 H new ATOM 72 N CYS A 6 -2.248 5.671 1.020 1.00 0.00 N ATOM 73 CA CYS A 6 -2.472 5.545 -0.422 1.00 0.00 C ATOM 74 C CYS A 6 -3.665 4.605 -0.699 1.00 0.00 C ATOM 75 O CYS A 6 -4.195 3.957 0.214 1.00 0.00 O ATOM 76 CB CYS A 6 -1.179 5.038 -1.093 1.00 0.00 C ATOM 77 SG CYS A 6 -0.551 3.502 -0.395 1.00 0.00 S ATOM 0 H CYS A 6 -2.384 4.797 1.527 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.722 6.518 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.366 4.893 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.411 5.806 -1.006 1.00 0.00 H new ATOM 0 HG CYS A 6 0.706 3.370 -0.698 1.00 0.00 H new ATOM 83 N ARG A 7 -4.074 4.545 -1.972 1.00 0.00 N ATOM 84 CA ARG A 7 -5.276 3.836 -2.433 1.00 0.00 C ATOM 85 C ARG A 7 -4.865 2.715 -3.392 1.00 0.00 C ATOM 86 O ARG A 7 -4.104 2.955 -4.344 1.00 0.00 O ATOM 87 CB ARG A 7 -6.223 4.842 -3.155 1.00 0.00 C ATOM 88 CG ARG A 7 -7.566 4.270 -3.678 1.00 0.00 C ATOM 89 CD ARG A 7 -8.422 3.614 -2.572 1.00 0.00 C ATOM 90 NE ARG A 7 -9.841 3.473 -2.962 1.00 0.00 N ATOM 91 CZ ARG A 7 -10.415 2.378 -3.493 1.00 0.00 C ATOM 92 NH1 ARG A 7 -9.694 1.314 -3.831 1.00 0.00 N ATOM 93 NH2 ARG A 7 -11.722 2.368 -3.719 1.00 0.00 N ATOM 0 H ARG A 7 -3.566 5.000 -2.730 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.801 3.402 -1.582 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.444 5.658 -2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.684 5.274 -3.998 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.138 5.073 -4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.361 3.533 -4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.014 2.631 -2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.356 4.212 -1.663 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.443 4.283 -2.814 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.684 1.316 -3.689 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.151 0.495 -4.232 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.285 3.187 -3.490 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -12.164 1.541 -4.121 1.00 0.00 H new ATOM 107 N THR A 8 -5.354 1.502 -3.123 1.00 0.00 N ATOM 108 CA THR A 8 -5.186 0.354 -4.009 1.00 0.00 C ATOM 109 C THR A 8 -6.214 0.436 -5.148 1.00 0.00 C ATOM 110 O THR A 8 -7.427 0.335 -4.909 1.00 0.00 O ATOM 111 CB THR A 8 -5.361 -0.970 -3.207 1.00 0.00 C ATOM 112 OG1 THR A 8 -6.631 -0.951 -2.531 1.00 0.00 O ATOM 113 CG2 THR A 8 -4.240 -1.168 -2.172 1.00 0.00 C ATOM 0 H THR A 8 -5.882 1.290 -2.276 1.00 0.00 H new ATOM 0 HA THR A 8 -4.183 0.365 -4.435 1.00 0.00 H new ATOM 0 HB THR A 8 -5.314 -1.798 -3.915 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.975 -1.865 -2.456 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.401 -2.103 -1.636 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.277 -1.203 -2.681 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.247 -0.338 -1.465 1.00 0.00 H new ATOM 121 N LEU A 9 -5.722 0.650 -6.375 1.00 0.00 N ATOM 122 CA LEU A 9 -6.566 0.846 -7.560 1.00 0.00 C ATOM 123 C LEU A 9 -7.274 -0.467 -7.950 1.00 0.00 C ATOM 124 O LEU A 9 -8.504 -0.528 -7.970 1.00 0.00 O ATOM 125 CB LEU A 9 -5.702 1.390 -8.731 1.00 0.00 C ATOM 126 CG LEU A 9 -5.033 2.781 -8.490 1.00 0.00 C ATOM 127 CD1 LEU A 9 -4.101 3.172 -9.663 1.00 0.00 C ATOM 128 CD2 LEU A 9 -6.103 3.869 -8.210 1.00 0.00 C ATOM 0 H LEU A 9 -4.723 0.692 -6.574 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.340 1.578 -7.330 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.919 0.664 -8.948 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.329 1.458 -9.620 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.406 2.704 -7.602 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.652 4.145 -9.462 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.315 2.424 -9.768 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.679 3.222 -10.586 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.612 4.828 -8.045 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.775 3.947 -9.065 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.675 3.597 -7.323 1.00 0.00 H new ATOM 140 N TYR A 10 -6.483 -1.520 -8.235 1.00 0.00 N ATOM 141 CA TYR A 10 -6.997 -2.828 -8.723 1.00 0.00 C ATOM 142 C TYR A 10 -6.256 -3.985 -7.998 1.00 0.00 C ATOM 143 O TYR A 10 -5.141 -3.768 -7.498 1.00 0.00 O ATOM 144 CB TYR A 10 -6.800 -2.933 -10.274 1.00 0.00 C ATOM 145 CG TYR A 10 -7.442 -1.778 -11.068 1.00 0.00 C ATOM 146 CD1 TYR A 10 -8.831 -1.668 -11.191 1.00 0.00 C ATOM 147 CD2 TYR A 10 -6.655 -0.788 -11.671 1.00 0.00 C ATOM 148 CE1 TYR A 10 -9.407 -0.621 -11.884 1.00 0.00 C ATOM 149 CE2 TYR A 10 -7.232 0.260 -12.364 1.00 0.00 C ATOM 150 CZ TYR A 10 -8.601 0.339 -12.470 1.00 0.00 C ATOM 151 OH TYR A 10 -9.168 1.378 -13.169 1.00 0.00 O ATOM 0 H TYR A 10 -5.468 -1.494 -8.135 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.062 -2.904 -8.504 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.733 -2.961 -10.493 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.222 -3.877 -10.620 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.464 -2.415 -10.736 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.579 -0.845 -11.593 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.482 -0.552 -11.968 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.609 1.015 -12.821 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.462 1.963 -13.515 1.00 0.00 H new ATOM 161 N PRO A 11 -6.855 -5.223 -7.907 1.00 0.00 N ATOM 162 CA PRO A 11 -6.170 -6.399 -7.318 1.00 0.00 C ATOM 163 C PRO A 11 -4.960 -6.858 -8.161 1.00 0.00 C ATOM 164 O PRO A 11 -5.076 -7.092 -9.372 1.00 0.00 O ATOM 165 CB PRO A 11 -7.282 -7.482 -7.246 1.00 0.00 C ATOM 166 CG PRO A 11 -8.258 -7.079 -8.305 1.00 0.00 C ATOM 167 CD PRO A 11 -8.243 -5.563 -8.322 1.00 0.00 C ATOM 0 HA PRO A 11 -5.740 -6.180 -6.341 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.880 -8.478 -7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.750 -7.507 -6.262 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.972 -7.484 -9.276 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.255 -7.458 -8.083 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.473 -5.171 -9.313 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.980 -5.147 -7.635 1.00 0.00 H new ATOM 175 N PHE A 12 -3.800 -6.941 -7.500 1.00 0.00 N ATOM 176 CA PHE A 12 -2.552 -7.431 -8.089 1.00 0.00 C ATOM 177 C PHE A 12 -2.435 -8.932 -7.807 1.00 0.00 C ATOM 178 O PHE A 12 -2.435 -9.349 -6.652 1.00 0.00 O ATOM 179 CB PHE A 12 -1.325 -6.662 -7.507 1.00 0.00 C ATOM 180 CG PHE A 12 0.019 -7.104 -8.101 1.00 0.00 C ATOM 181 CD1 PHE A 12 0.389 -6.720 -9.396 1.00 0.00 C ATOM 182 CD2 PHE A 12 0.904 -7.920 -7.384 1.00 0.00 C ATOM 183 CE1 PHE A 12 1.594 -7.128 -9.943 1.00 0.00 C ATOM 184 CE2 PHE A 12 2.108 -8.327 -7.937 1.00 0.00 C ATOM 185 CZ PHE A 12 2.451 -7.934 -9.217 1.00 0.00 C ATOM 0 H PHE A 12 -3.702 -6.664 -6.523 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.564 -7.260 -9.165 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.458 -5.595 -7.686 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.298 -6.803 -6.426 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.275 -6.097 -9.976 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.644 -8.237 -6.385 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.865 -6.815 -10.941 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.779 -8.952 -7.367 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.387 -8.256 -9.649 1.00 0.00 H new ATOM 195 N SER A 13 -2.338 -9.729 -8.869 1.00 0.00 N ATOM 196 CA SER A 13 -2.131 -11.185 -8.793 1.00 0.00 C ATOM 197 C SER A 13 -0.873 -11.531 -9.624 1.00 0.00 C ATOM 198 O SER A 13 -0.042 -10.647 -9.896 1.00 0.00 O ATOM 199 CB SER A 13 -3.418 -11.907 -9.294 1.00 0.00 C ATOM 200 OG SER A 13 -3.372 -13.309 -9.059 1.00 0.00 O ATOM 0 H SER A 13 -2.401 -9.381 -9.826 1.00 0.00 H new ATOM 0 HA SER A 13 -1.959 -11.524 -7.771 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.289 -11.484 -8.792 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.544 -11.723 -10.361 1.00 0.00 H new ATOM 0 HG SER A 13 -4.198 -13.723 -9.386 1.00 0.00 H new ATOM 206 N GLY A 14 -0.717 -12.809 -9.993 1.00 0.00 N ATOM 207 CA GLY A 14 0.419 -13.258 -10.803 1.00 0.00 C ATOM 208 C GLY A 14 0.620 -14.758 -10.712 1.00 0.00 C ATOM 209 O GLY A 14 1.050 -15.393 -11.690 1.00 0.00 O ATOM 0 H GLY A 14 -1.368 -13.553 -9.741 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.257 -12.976 -11.843 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.325 -12.750 -10.472 1.00 0.00 H new ATOM 213 N GLU A 15 0.354 -15.316 -9.502 1.00 0.00 N ATOM 214 CA GLU A 15 0.471 -16.770 -9.202 1.00 0.00 C ATOM 215 C GLU A 15 1.936 -17.282 -9.258 1.00 0.00 C ATOM 216 O GLU A 15 2.181 -18.482 -9.070 1.00 0.00 O ATOM 217 CB GLU A 15 -0.454 -17.609 -10.141 1.00 0.00 C ATOM 218 CG GLU A 15 -1.961 -17.308 -9.988 1.00 0.00 C ATOM 219 CD GLU A 15 -2.834 -18.077 -10.995 1.00 0.00 C ATOM 220 OE1 GLU A 15 -3.034 -19.301 -10.822 1.00 0.00 O ATOM 221 OE2 GLU A 15 -3.333 -17.465 -11.958 1.00 0.00 O ATOM 0 H GLU A 15 0.049 -14.765 -8.699 1.00 0.00 H new ATOM 0 HA GLU A 15 0.136 -16.905 -8.173 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.163 -17.426 -11.175 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.286 -18.668 -9.945 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.275 -17.561 -8.976 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.127 -16.238 -10.115 1.00 0.00 H new ATOM 228 N ARG A 16 2.897 -16.367 -9.500 1.00 0.00 N ATOM 229 CA ARG A 16 4.337 -16.683 -9.610 1.00 0.00 C ATOM 230 C ARG A 16 4.944 -16.772 -8.205 1.00 0.00 C ATOM 231 O ARG A 16 5.759 -17.651 -7.913 1.00 0.00 O ATOM 232 CB ARG A 16 5.063 -15.582 -10.428 1.00 0.00 C ATOM 233 CG ARG A 16 4.486 -15.338 -11.839 1.00 0.00 C ATOM 234 CD ARG A 16 5.215 -14.208 -12.586 1.00 0.00 C ATOM 235 NE ARG A 16 4.592 -13.906 -13.895 1.00 0.00 N ATOM 236 CZ ARG A 16 5.141 -13.144 -14.855 1.00 0.00 C ATOM 237 NH1 ARG A 16 6.363 -12.633 -14.712 1.00 0.00 N ATOM 238 NH2 ARG A 16 4.454 -12.898 -15.962 1.00 0.00 N ATOM 0 H ARG A 16 2.693 -15.376 -9.626 1.00 0.00 H new ATOM 0 HA ARG A 16 4.459 -17.638 -10.122 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.024 -14.648 -9.868 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.115 -15.853 -10.523 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.555 -16.257 -12.420 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.427 -15.091 -11.758 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.214 -13.309 -11.970 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.257 -14.489 -12.738 1.00 0.00 H new ATOM 0 HE ARG A 16 3.674 -14.308 -14.082 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.897 -12.818 -13.863 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.764 -12.056 -15.451 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.518 -13.286 -16.078 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.862 -12.320 -16.697 1.00 0.00 H new ATOM 252 N HIS A 17 4.523 -15.824 -7.358 1.00 0.00 N ATOM 253 CA HIS A 17 4.952 -15.720 -5.962 1.00 0.00 C ATOM 254 C HIS A 17 4.075 -16.634 -5.096 1.00 0.00 C ATOM 255 O HIS A 17 2.847 -16.468 -5.068 1.00 0.00 O ATOM 256 CB HIS A 17 4.824 -14.245 -5.483 1.00 0.00 C ATOM 257 CG HIS A 17 5.407 -13.247 -6.455 1.00 0.00 C ATOM 258 ND1 HIS A 17 4.672 -12.801 -7.527 1.00 0.00 N ATOM 259 CD2 HIS A 17 6.640 -12.681 -6.501 1.00 0.00 C ATOM 260 CE1 HIS A 17 5.461 -11.984 -8.193 1.00 0.00 C ATOM 261 NE2 HIS A 17 6.666 -11.876 -7.614 1.00 0.00 N ATOM 0 H HIS A 17 3.863 -15.096 -7.631 1.00 0.00 H new ATOM 0 HA HIS A 17 5.993 -16.029 -5.873 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.771 -14.013 -5.323 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.324 -14.138 -4.520 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.445 -12.834 -5.798 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.173 -11.464 -9.095 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.449 -11.307 -7.937 1.00 0.00 H new ATOM 269 N GLY A 18 4.707 -17.617 -4.429 1.00 0.00 N ATOM 270 CA GLY A 18 4.019 -18.446 -3.437 1.00 0.00 C ATOM 271 C GLY A 18 3.618 -17.603 -2.234 1.00 0.00 C ATOM 272 O GLY A 18 2.450 -17.565 -1.836 1.00 0.00 O ATOM 0 H GLY A 18 5.691 -17.852 -4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.134 -18.900 -3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.670 -19.260 -3.119 1.00 0.00 H new ATOM 276 N GLN A 19 4.618 -16.887 -1.689 1.00 0.00 N ATOM 277 CA GLN A 19 4.445 -15.889 -0.615 1.00 0.00 C ATOM 278 C GLN A 19 4.987 -14.524 -1.090 1.00 0.00 C ATOM 279 O GLN A 19 5.980 -14.455 -1.833 1.00 0.00 O ATOM 280 CB GLN A 19 5.163 -16.347 0.691 1.00 0.00 C ATOM 281 CG GLN A 19 4.568 -17.603 1.374 1.00 0.00 C ATOM 282 CD GLN A 19 3.116 -17.409 1.831 1.00 0.00 C ATOM 283 OE1 GLN A 19 2.862 -16.931 2.933 1.00 0.00 O ATOM 284 NE2 GLN A 19 2.156 -17.799 1.008 1.00 0.00 N ATOM 0 H GLN A 19 5.588 -16.987 -1.988 1.00 0.00 H new ATOM 0 HA GLN A 19 3.383 -15.791 -0.389 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.210 -16.542 0.460 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.142 -15.523 1.404 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.615 -18.443 0.681 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.182 -17.866 2.236 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.394 -18.193 0.098 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.178 -17.706 1.284 1.00 0.00 H new ATOM 293 N GLY A 20 4.310 -13.447 -0.667 1.00 0.00 N ATOM 294 CA GLY A 20 4.671 -12.074 -1.034 1.00 0.00 C ATOM 295 C GLY A 20 3.499 -11.135 -0.806 1.00 0.00 C ATOM 296 O GLY A 20 2.351 -11.592 -0.769 1.00 0.00 O ATOM 0 H GLY A 20 3.494 -13.506 -0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.527 -11.747 -0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.974 -12.039 -2.080 1.00 0.00 H new ATOM 300 N LEU A 21 3.758 -9.821 -0.684 1.00 0.00 N ATOM 301 CA LEU A 21 2.693 -8.850 -0.404 1.00 0.00 C ATOM 302 C LEU A 21 2.089 -8.381 -1.736 1.00 0.00 C ATOM 303 O LEU A 21 2.820 -8.076 -2.683 1.00 0.00 O ATOM 304 CB LEU A 21 3.208 -7.615 0.392 1.00 0.00 C ATOM 305 CG LEU A 21 2.075 -6.702 0.977 1.00 0.00 C ATOM 306 CD1 LEU A 21 1.387 -7.373 2.189 1.00 0.00 C ATOM 307 CD2 LEU A 21 2.578 -5.273 1.303 1.00 0.00 C ATOM 0 H LEU A 21 4.688 -9.413 -0.774 1.00 0.00 H new ATOM 0 HA LEU A 21 1.944 -9.344 0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.837 -7.963 1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.840 -7.014 -0.262 1.00 0.00 H new ATOM 0 HG LEU A 21 1.321 -6.584 0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.606 -6.717 2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.945 -8.320 1.878 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.124 -7.556 2.971 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.756 -4.681 1.705 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.379 -5.329 2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.953 -4.803 0.394 1.00 0.00 H new ATOM 319 N ARG A 22 0.750 -8.376 -1.798 1.00 0.00 N ATOM 320 CA ARG A 22 -0.027 -7.902 -2.955 1.00 0.00 C ATOM 321 C ARG A 22 -0.988 -6.798 -2.494 1.00 0.00 C ATOM 322 O ARG A 22 -1.146 -6.564 -1.292 1.00 0.00 O ATOM 323 CB ARG A 22 -0.815 -9.086 -3.604 1.00 0.00 C ATOM 324 CG ARG A 22 0.077 -10.264 -4.078 1.00 0.00 C ATOM 325 CD ARG A 22 -0.720 -11.372 -4.793 1.00 0.00 C ATOM 326 NE ARG A 22 -1.789 -11.935 -3.932 1.00 0.00 N ATOM 327 CZ ARG A 22 -3.083 -12.047 -4.262 1.00 0.00 C ATOM 328 NH1 ARG A 22 -3.544 -11.566 -5.407 1.00 0.00 N ATOM 329 NH2 ARG A 22 -3.913 -12.632 -3.422 1.00 0.00 N ATOM 0 H ARG A 22 0.164 -8.707 -1.031 1.00 0.00 H new ATOM 0 HA ARG A 22 0.649 -7.498 -3.708 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.541 -9.462 -2.883 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.379 -8.707 -4.456 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.844 -9.883 -4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.592 -10.692 -3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.163 -10.969 -5.704 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.041 -12.169 -5.095 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.515 -12.266 -3.007 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.910 -11.100 -6.056 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.533 -11.662 -5.639 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.568 -12.993 -2.533 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.900 -12.724 -3.661 1.00 0.00 H new ATOM 343 N PHE A 23 -1.607 -6.106 -3.455 1.00 0.00 N ATOM 344 CA PHE A 23 -2.596 -5.053 -3.177 1.00 0.00 C ATOM 345 C PHE A 23 -3.906 -5.386 -3.885 1.00 0.00 C ATOM 346 O PHE A 23 -3.953 -5.373 -5.110 1.00 0.00 O ATOM 347 CB PHE A 23 -2.069 -3.671 -3.663 1.00 0.00 C ATOM 348 CG PHE A 23 -0.850 -3.145 -2.901 1.00 0.00 C ATOM 349 CD1 PHE A 23 -0.880 -3.019 -1.508 1.00 0.00 C ATOM 350 CD2 PHE A 23 0.313 -2.761 -3.567 1.00 0.00 C ATOM 351 CE1 PHE A 23 0.213 -2.534 -0.810 1.00 0.00 C ATOM 352 CE2 PHE A 23 1.401 -2.274 -2.864 1.00 0.00 C ATOM 353 CZ PHE A 23 1.351 -2.160 -1.487 1.00 0.00 C ATOM 0 H PHE A 23 -1.438 -6.258 -4.449 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.766 -5.001 -2.102 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.814 -3.746 -4.720 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.874 -2.941 -3.580 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.771 -3.305 -0.968 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.365 -2.844 -4.642 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.172 -2.449 0.266 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.295 -1.981 -3.394 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.203 -1.778 -0.944 1.00 0.00 H new ATOM 363 N ALA A 24 -4.966 -5.676 -3.117 1.00 0.00 N ATOM 364 CA ALA A 24 -6.317 -5.873 -3.660 1.00 0.00 C ATOM 365 C ALA A 24 -7.085 -4.555 -3.547 1.00 0.00 C ATOM 366 O ALA A 24 -6.730 -3.696 -2.742 1.00 0.00 O ATOM 367 CB ALA A 24 -7.043 -7.025 -2.939 1.00 0.00 C ATOM 0 H ALA A 24 -4.911 -5.780 -2.104 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.255 -6.159 -4.710 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.040 -7.148 -3.362 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.478 -7.948 -3.068 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.125 -6.795 -1.877 1.00 0.00 H new ATOM 373 N ALA A 25 -8.150 -4.421 -4.328 1.00 0.00 N ATOM 374 CA ALA A 25 -8.881 -3.153 -4.488 1.00 0.00 C ATOM 375 C ALA A 25 -9.683 -2.810 -3.217 1.00 0.00 C ATOM 376 O ALA A 25 -10.453 -3.638 -2.721 1.00 0.00 O ATOM 377 CB ALA A 25 -9.809 -3.234 -5.714 1.00 0.00 C ATOM 0 H ALA A 25 -8.540 -5.189 -4.875 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.157 -2.354 -4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.347 -2.292 -5.826 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.215 -3.421 -6.608 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.523 -4.046 -5.577 1.00 0.00 H new ATOM 383 N GLY A 26 -9.490 -1.580 -2.708 1.00 0.00 N ATOM 384 CA GLY A 26 -10.232 -1.070 -1.548 1.00 0.00 C ATOM 385 C GLY A 26 -9.360 -0.779 -0.338 1.00 0.00 C ATOM 386 O GLY A 26 -9.683 0.128 0.436 1.00 0.00 O ATOM 0 H GLY A 26 -8.817 -0.916 -3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.754 -0.157 -1.836 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.994 -1.798 -1.268 1.00 0.00 H new ATOM 390 N GLU A 27 -8.254 -1.536 -0.165 1.00 0.00 N ATOM 391 CA GLU A 27 -7.330 -1.332 0.971 1.00 0.00 C ATOM 392 C GLU A 27 -6.693 0.073 0.954 1.00 0.00 C ATOM 393 O GLU A 27 -6.193 0.539 -0.080 1.00 0.00 O ATOM 394 CB GLU A 27 -6.214 -2.416 1.022 1.00 0.00 C ATOM 395 CG GLU A 27 -6.693 -3.858 1.355 1.00 0.00 C ATOM 396 CD GLU A 27 -6.751 -4.797 0.162 1.00 0.00 C ATOM 397 OE1 GLU A 27 -5.676 -5.258 -0.279 1.00 0.00 O ATOM 398 OE2 GLU A 27 -7.864 -5.108 -0.320 1.00 0.00 O ATOM 0 H GLU A 27 -7.981 -2.290 -0.795 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.938 -1.424 1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.706 -2.435 0.058 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.475 -2.117 1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.026 -4.284 2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.684 -3.803 1.805 1.00 0.00 H new ATOM 405 N LEU A 28 -6.749 0.738 2.113 1.00 0.00 N ATOM 406 CA LEU A 28 -6.114 2.040 2.344 1.00 0.00 C ATOM 407 C LEU A 28 -4.791 1.776 3.078 1.00 0.00 C ATOM 408 O LEU A 28 -4.791 1.464 4.279 1.00 0.00 O ATOM 409 CB LEU A 28 -7.067 2.938 3.183 1.00 0.00 C ATOM 410 CG LEU A 28 -8.495 3.136 2.575 1.00 0.00 C ATOM 411 CD1 LEU A 28 -9.421 3.897 3.546 1.00 0.00 C ATOM 412 CD2 LEU A 28 -8.430 3.818 1.184 1.00 0.00 C ATOM 0 H LEU A 28 -7.245 0.381 2.930 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.914 2.564 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.169 2.504 4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.603 3.916 3.308 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.929 2.147 2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.405 4.017 3.092 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.516 3.334 4.474 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.997 4.879 3.759 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.439 3.940 0.791 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.957 4.795 1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.848 3.199 0.502 1.00 0.00 H new ATOM 424 N ILE A 29 -3.670 1.858 2.341 1.00 0.00 N ATOM 425 CA ILE A 29 -2.351 1.408 2.833 1.00 0.00 C ATOM 426 C ILE A 29 -1.673 2.565 3.573 1.00 0.00 C ATOM 427 O ILE A 29 -1.248 3.542 2.943 1.00 0.00 O ATOM 428 CB ILE A 29 -1.423 0.923 1.644 1.00 0.00 C ATOM 429 CG1 ILE A 29 -2.200 -0.015 0.669 1.00 0.00 C ATOM 430 CG2 ILE A 29 -0.142 0.230 2.179 1.00 0.00 C ATOM 431 CD1 ILE A 29 -2.802 -1.245 1.316 1.00 0.00 C ATOM 0 H ILE A 29 -3.649 2.235 1.393 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.503 0.564 3.505 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.116 1.806 1.084 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.998 0.557 0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.523 -0.333 -0.124 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.475 -0.092 1.340 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.421 0.931 2.795 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.421 -0.637 2.778 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.322 -1.836 0.561 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.010 -1.845 1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.508 -0.941 2.089 1.00 0.00 H new ATOM 443 N THR A 30 -1.575 2.444 4.905 1.00 0.00 N ATOM 444 CA THR A 30 -1.029 3.504 5.762 1.00 0.00 C ATOM 445 C THR A 30 0.496 3.578 5.624 1.00 0.00 C ATOM 446 O THR A 30 1.210 2.670 6.063 1.00 0.00 O ATOM 447 CB THR A 30 -1.436 3.288 7.258 1.00 0.00 C ATOM 448 OG1 THR A 30 -2.868 3.203 7.344 1.00 0.00 O ATOM 449 CG2 THR A 30 -0.924 4.429 8.174 1.00 0.00 C ATOM 0 H THR A 30 -1.871 1.612 5.416 1.00 0.00 H new ATOM 0 HA THR A 30 -1.453 4.452 5.432 1.00 0.00 H new ATOM 0 HB THR A 30 -0.975 2.363 7.604 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.132 3.066 8.278 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.231 4.236 9.202 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.164 4.477 8.123 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.345 5.378 7.842 1.00 0.00 H new ATOM 457 N LEU A 31 0.973 4.660 4.984 1.00 0.00 N ATOM 458 CA LEU A 31 2.399 4.940 4.848 1.00 0.00 C ATOM 459 C LEU A 31 2.965 5.320 6.228 1.00 0.00 C ATOM 460 O LEU A 31 2.715 6.421 6.736 1.00 0.00 O ATOM 461 CB LEU A 31 2.653 6.064 3.806 1.00 0.00 C ATOM 462 CG LEU A 31 2.038 5.838 2.388 1.00 0.00 C ATOM 463 CD1 LEU A 31 2.353 7.038 1.463 1.00 0.00 C ATOM 464 CD2 LEU A 31 2.498 4.487 1.774 1.00 0.00 C ATOM 0 H LEU A 31 0.374 5.361 4.549 1.00 0.00 H new ATOM 0 HA LEU A 31 2.909 4.049 4.483 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.259 6.998 4.206 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.730 6.193 3.696 1.00 0.00 H new ATOM 0 HG LEU A 31 0.955 5.777 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.917 6.863 0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.931 7.948 1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.433 7.149 1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.050 4.364 0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.584 4.480 1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.183 3.668 2.420 1.00 0.00 H new ATOM 476 N LEU A 32 3.692 4.371 6.839 1.00 0.00 N ATOM 477 CA LEU A 32 4.296 4.537 8.174 1.00 0.00 C ATOM 478 C LEU A 32 5.513 5.465 8.088 1.00 0.00 C ATOM 479 O LEU A 32 5.840 6.180 9.047 1.00 0.00 O ATOM 480 CB LEU A 32 4.742 3.156 8.718 1.00 0.00 C ATOM 481 CG LEU A 32 3.632 2.055 8.790 1.00 0.00 C ATOM 482 CD1 LEU A 32 4.189 0.740 9.374 1.00 0.00 C ATOM 483 CD2 LEU A 32 2.389 2.545 9.579 1.00 0.00 C ATOM 0 H LEU A 32 3.879 3.460 6.419 1.00 0.00 H new ATOM 0 HA LEU A 32 3.557 4.975 8.845 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.553 2.786 8.091 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.151 3.297 9.718 1.00 0.00 H new ATOM 0 HG LEU A 32 3.306 1.852 7.770 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.395 -0.006 9.412 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.000 0.376 8.743 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.566 0.920 10.381 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.641 1.753 9.607 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.682 2.803 10.596 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.970 3.423 9.088 1.00 0.00 H new ATOM 495 N GLN A 33 6.177 5.428 6.926 1.00 0.00 N ATOM 496 CA GLN A 33 7.347 6.246 6.630 1.00 0.00 C ATOM 497 C GLN A 33 7.117 6.998 5.317 1.00 0.00 C ATOM 498 O GLN A 33 6.640 6.415 4.330 1.00 0.00 O ATOM 499 CB GLN A 33 8.599 5.341 6.521 1.00 0.00 C ATOM 500 CG GLN A 33 9.911 6.079 6.188 1.00 0.00 C ATOM 501 CD GLN A 33 11.090 5.130 6.002 1.00 0.00 C ATOM 502 OE1 GLN A 33 11.816 4.829 6.947 1.00 0.00 O ATOM 503 NE2 GLN A 33 11.275 4.636 4.783 1.00 0.00 N ATOM 0 H GLN A 33 5.907 4.816 6.156 1.00 0.00 H new ATOM 0 HA GLN A 33 7.506 6.968 7.431 1.00 0.00 H new ATOM 0 HB2 GLN A 33 8.728 4.810 7.464 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.419 4.588 5.754 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.773 6.663 5.278 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.140 6.783 6.988 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.652 4.908 4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.040 3.984 4.607 1.00 0.00 H new ATOM 512 N VAL A 34 7.483 8.287 5.321 1.00 0.00 N ATOM 513 CA VAL A 34 7.452 9.167 4.152 1.00 0.00 C ATOM 514 C VAL A 34 8.827 9.872 4.028 1.00 0.00 C ATOM 515 O VAL A 34 9.061 10.920 4.640 1.00 0.00 O ATOM 516 CB VAL A 34 6.244 10.207 4.197 1.00 0.00 C ATOM 517 CG1 VAL A 34 4.907 9.520 3.799 1.00 0.00 C ATOM 518 CG2 VAL A 34 6.123 10.906 5.589 1.00 0.00 C ATOM 0 H VAL A 34 7.818 8.756 6.163 1.00 0.00 H new ATOM 0 HA VAL A 34 7.272 8.564 3.262 1.00 0.00 H new ATOM 0 HB VAL A 34 6.461 10.986 3.466 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.098 10.249 3.837 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.989 9.122 2.788 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.695 8.707 4.493 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.287 11.606 5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.953 10.154 6.360 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.044 11.446 5.806 1.00 0.00 H new ATOM 528 N PRO A 35 9.795 9.251 3.271 1.00 0.00 N ATOM 529 CA PRO A 35 11.128 9.850 3.029 1.00 0.00 C ATOM 530 C PRO A 35 11.063 10.905 1.898 1.00 0.00 C ATOM 531 O PRO A 35 9.994 11.487 1.642 1.00 0.00 O ATOM 532 CB PRO A 35 11.971 8.608 2.641 1.00 0.00 C ATOM 533 CG PRO A 35 11.008 7.737 1.897 1.00 0.00 C ATOM 534 CD PRO A 35 9.666 7.930 2.583 1.00 0.00 C ATOM 0 HA PRO A 35 11.542 10.394 3.878 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.824 8.882 2.020 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.368 8.103 3.522 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.955 8.021 0.846 1.00 0.00 H new ATOM 0 HG3 PRO A 35 11.318 6.693 1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 35 8.847 7.934 1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.462 7.129 3.293 1.00 0.00 H new ATOM 542 N ASP A 36 12.205 11.150 1.226 1.00 0.00 N ATOM 543 CA ASP A 36 12.279 12.070 0.072 1.00 0.00 C ATOM 544 C ASP A 36 11.416 11.564 -1.099 1.00 0.00 C ATOM 545 O ASP A 36 10.863 12.364 -1.862 1.00 0.00 O ATOM 546 CB ASP A 36 13.750 12.275 -0.382 1.00 0.00 C ATOM 547 CG ASP A 36 14.609 13.010 0.666 1.00 0.00 C ATOM 548 OD1 ASP A 36 14.546 14.258 0.731 1.00 0.00 O ATOM 549 OD2 ASP A 36 15.336 12.358 1.442 1.00 0.00 O ATOM 0 H ASP A 36 13.098 10.719 1.465 1.00 0.00 H new ATOM 0 HA ASP A 36 11.883 13.034 0.392 1.00 0.00 H new ATOM 0 HB2 ASP A 36 14.197 11.304 -0.593 1.00 0.00 H new ATOM 0 HB3 ASP A 36 13.761 12.841 -1.314 1.00 0.00 H new ATOM 554 N GLY A 37 11.303 10.225 -1.227 1.00 0.00 N ATOM 555 CA GLY A 37 10.456 9.601 -2.247 1.00 0.00 C ATOM 556 C GLY A 37 10.974 8.240 -2.668 1.00 0.00 C ATOM 557 O GLY A 37 11.800 7.640 -1.960 1.00 0.00 O ATOM 0 H GLY A 37 11.793 9.559 -0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.442 9.498 -1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.401 10.252 -3.119 1.00 0.00 H new ATOM 561 N GLY A 38 10.477 7.749 -3.817 1.00 0.00 N ATOM 562 CA GLY A 38 10.899 6.475 -4.399 1.00 0.00 C ATOM 563 C GLY A 38 10.213 5.290 -3.740 1.00 0.00 C ATOM 564 O GLY A 38 9.270 4.719 -4.299 1.00 0.00 O ATOM 0 H GLY A 38 9.767 8.233 -4.367 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.678 6.474 -5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.979 6.371 -4.297 1.00 0.00 H new ATOM 568 N TRP A 39 10.675 4.936 -2.535 1.00 0.00 N ATOM 569 CA TRP A 39 10.139 3.801 -1.765 1.00 0.00 C ATOM 570 C TRP A 39 9.466 4.322 -0.486 1.00 0.00 C ATOM 571 O TRP A 39 10.046 5.147 0.226 1.00 0.00 O ATOM 572 CB TRP A 39 11.283 2.812 -1.380 1.00 0.00 C ATOM 573 CG TRP A 39 12.113 2.326 -2.552 1.00 0.00 C ATOM 574 CD1 TRP A 39 13.377 2.735 -2.897 1.00 0.00 C ATOM 575 CD2 TRP A 39 11.734 1.342 -3.527 1.00 0.00 C ATOM 576 NE1 TRP A 39 13.796 2.072 -4.022 1.00 0.00 N ATOM 577 CE2 TRP A 39 12.807 1.215 -4.431 1.00 0.00 C ATOM 578 CE3 TRP A 39 10.586 0.566 -3.731 1.00 0.00 C ATOM 579 CZ2 TRP A 39 12.771 0.338 -5.512 1.00 0.00 C ATOM 580 CZ3 TRP A 39 10.556 -0.306 -4.805 1.00 0.00 C ATOM 581 CH2 TRP A 39 11.640 -0.409 -5.687 1.00 0.00 C ATOM 0 H TRP A 39 11.433 5.428 -2.063 1.00 0.00 H new ATOM 0 HA TRP A 39 9.410 3.274 -2.381 1.00 0.00 H new ATOM 0 HB2 TRP A 39 11.942 3.300 -0.662 1.00 0.00 H new ATOM 0 HB3 TRP A 39 10.847 1.949 -0.877 1.00 0.00 H new ATOM 0 HD1 TRP A 39 13.957 3.472 -2.361 1.00 0.00 H new ATOM 0 HE1 TRP A 39 14.698 2.196 -4.481 1.00 0.00 H new ATOM 0 HE3 TRP A 39 9.741 0.647 -3.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 13.608 0.251 -6.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 9.681 -0.918 -4.966 1.00 0.00 H new ATOM 0 HH2 TRP A 39 11.581 -1.092 -6.521 1.00 0.00 H new ATOM 592 N TRP A 40 8.249 3.841 -0.200 1.00 0.00 N ATOM 593 CA TRP A 40 7.529 4.142 1.054 1.00 0.00 C ATOM 594 C TRP A 40 7.300 2.843 1.835 1.00 0.00 C ATOM 595 O TRP A 40 7.262 1.748 1.247 1.00 0.00 O ATOM 596 CB TRP A 40 6.171 4.844 0.755 1.00 0.00 C ATOM 597 CG TRP A 40 6.317 6.245 0.200 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.354 7.412 0.913 1.00 0.00 C ATOM 599 CD2 TRP A 40 6.446 6.621 -1.180 1.00 0.00 C ATOM 600 NE1 TRP A 40 6.504 8.480 0.068 1.00 0.00 N ATOM 601 CE2 TRP A 40 6.560 8.022 -1.222 1.00 0.00 C ATOM 602 CE3 TRP A 40 6.482 5.905 -2.380 1.00 0.00 C ATOM 603 CZ2 TRP A 40 6.701 8.724 -2.415 1.00 0.00 C ATOM 604 CZ3 TRP A 40 6.620 6.602 -3.564 1.00 0.00 C ATOM 605 CH2 TRP A 40 6.733 7.998 -3.576 1.00 0.00 C ATOM 0 H TRP A 40 7.731 3.230 -0.831 1.00 0.00 H new ATOM 0 HA TRP A 40 8.133 4.822 1.655 1.00 0.00 H new ATOM 0 HB2 TRP A 40 5.608 4.239 0.044 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.584 4.886 1.673 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.276 7.481 1.988 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.564 9.457 0.353 1.00 0.00 H new ATOM 0 HE3 TRP A 40 6.403 4.828 -2.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.782 9.801 -2.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.641 6.061 -4.498 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.848 8.512 -4.519 1.00 0.00 H new ATOM 616 N GLU A 41 7.184 2.974 3.162 1.00 0.00 N ATOM 617 CA GLU A 41 6.828 1.864 4.055 1.00 0.00 C ATOM 618 C GLU A 41 5.308 1.858 4.222 1.00 0.00 C ATOM 619 O GLU A 41 4.753 2.851 4.687 1.00 0.00 O ATOM 620 CB GLU A 41 7.519 2.048 5.430 1.00 0.00 C ATOM 621 CG GLU A 41 7.247 0.935 6.461 1.00 0.00 C ATOM 622 CD GLU A 41 7.719 -0.447 5.989 1.00 0.00 C ATOM 623 OE1 GLU A 41 8.949 -0.646 5.874 1.00 0.00 O ATOM 624 OE2 GLU A 41 6.876 -1.338 5.724 1.00 0.00 O ATOM 0 H GLU A 41 7.335 3.857 3.649 1.00 0.00 H new ATOM 0 HA GLU A 41 7.161 0.916 3.632 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.595 2.117 5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.198 2.999 5.854 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.747 1.184 7.397 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.178 0.896 6.672 1.00 0.00 H new ATOM 631 N GLY A 42 4.648 0.753 3.843 1.00 0.00 N ATOM 632 CA GLY A 42 3.184 0.665 3.857 1.00 0.00 C ATOM 633 C GLY A 42 2.674 -0.486 4.706 1.00 0.00 C ATOM 634 O GLY A 42 3.188 -1.605 4.613 1.00 0.00 O ATOM 0 H GLY A 42 5.111 -0.097 3.521 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.772 1.600 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.821 0.546 2.836 1.00 0.00 H new ATOM 638 N GLU A 43 1.643 -0.196 5.514 1.00 0.00 N ATOM 639 CA GLU A 43 1.004 -1.159 6.422 1.00 0.00 C ATOM 640 C GLU A 43 -0.353 -1.600 5.858 1.00 0.00 C ATOM 641 O GLU A 43 -1.100 -0.781 5.302 1.00 0.00 O ATOM 642 CB GLU A 43 0.818 -0.516 7.829 1.00 0.00 C ATOM 643 CG GLU A 43 0.162 -1.414 8.902 1.00 0.00 C ATOM 644 CD GLU A 43 0.995 -2.663 9.250 1.00 0.00 C ATOM 645 OE1 GLU A 43 1.903 -2.566 10.106 1.00 0.00 O ATOM 646 OE2 GLU A 43 0.760 -3.748 8.663 1.00 0.00 O ATOM 0 H GLU A 43 1.222 0.732 5.555 1.00 0.00 H new ATOM 0 HA GLU A 43 1.644 -2.037 6.515 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.795 -0.201 8.195 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.214 0.384 7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.004 -0.828 9.808 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.821 -1.729 8.550 1.00 0.00 H new ATOM 653 N LYS A 44 -0.660 -2.900 6.020 1.00 0.00 N ATOM 654 CA LYS A 44 -1.949 -3.496 5.616 1.00 0.00 C ATOM 655 C LYS A 44 -2.610 -4.203 6.816 1.00 0.00 C ATOM 656 O LYS A 44 -1.929 -4.632 7.754 1.00 0.00 O ATOM 657 CB LYS A 44 -1.770 -4.521 4.458 1.00 0.00 C ATOM 658 CG LYS A 44 -1.123 -3.967 3.160 1.00 0.00 C ATOM 659 CD LYS A 44 -1.310 -4.923 1.951 1.00 0.00 C ATOM 660 CE LYS A 44 -2.780 -4.994 1.480 1.00 0.00 C ATOM 661 NZ LYS A 44 -3.093 -6.260 0.777 1.00 0.00 N ATOM 0 H LYS A 44 -0.017 -3.572 6.438 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.586 -2.684 5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.160 -5.348 4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.748 -4.932 4.207 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.561 -2.997 2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.059 -3.803 3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.682 -4.588 1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.970 -5.922 2.225 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.439 -4.889 2.342 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.986 -4.154 0.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.076 -6.235 0.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.450 -6.376 -0.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.973 -7.059 1.431 1.00 0.00 H new ATOM 675 N GLU A 45 -3.942 -4.373 6.741 1.00 0.00 N ATOM 676 CA GLU A 45 -4.728 -5.131 7.748 1.00 0.00 C ATOM 677 C GLU A 45 -4.598 -6.660 7.530 1.00 0.00 C ATOM 678 O GLU A 45 -5.212 -7.455 8.248 1.00 0.00 O ATOM 679 CB GLU A 45 -6.207 -4.683 7.701 1.00 0.00 C ATOM 680 CG GLU A 45 -6.417 -3.196 8.058 1.00 0.00 C ATOM 681 CD GLU A 45 -7.885 -2.763 7.973 1.00 0.00 C ATOM 682 OE1 GLU A 45 -8.637 -2.975 8.951 1.00 0.00 O ATOM 683 OE2 GLU A 45 -8.298 -2.216 6.932 1.00 0.00 O ATOM 0 H GLU A 45 -4.509 -3.992 5.984 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.327 -4.914 8.738 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.601 -4.867 6.702 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.786 -5.298 8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.048 -3.014 9.067 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.822 -2.579 7.385 1.00 0.00 H new ATOM 690 N ASP A 46 -3.811 -7.040 6.510 1.00 0.00 N ATOM 691 CA ASP A 46 -3.361 -8.428 6.274 1.00 0.00 C ATOM 692 C ASP A 46 -2.433 -8.887 7.416 1.00 0.00 C ATOM 693 O ASP A 46 -2.343 -10.087 7.715 1.00 0.00 O ATOM 694 CB ASP A 46 -2.597 -8.526 4.909 1.00 0.00 C ATOM 695 CG ASP A 46 -3.453 -8.147 3.684 1.00 0.00 C ATOM 696 OD1 ASP A 46 -4.001 -7.023 3.661 1.00 0.00 O ATOM 697 OD2 ASP A 46 -3.548 -8.934 2.720 1.00 0.00 O ATOM 0 H ASP A 46 -3.462 -6.383 5.813 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.238 -9.075 6.241 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.724 -7.874 4.945 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.230 -9.544 4.782 1.00 0.00 H new ATOM 702 N GLY A 47 -1.741 -7.916 8.046 1.00 0.00 N ATOM 703 CA GLY A 47 -0.761 -8.194 9.102 1.00 0.00 C ATOM 704 C GLY A 47 0.672 -8.165 8.575 1.00 0.00 C ATOM 705 O GLY A 47 1.630 -8.099 9.352 1.00 0.00 O ATOM 0 H GLY A 47 -1.849 -6.924 7.835 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.869 -7.459 9.899 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -0.967 -9.171 9.539 1.00 0.00 H new ATOM 709 N LEU A 48 0.815 -8.258 7.243 1.00 0.00 N ATOM 710 CA LEU A 48 2.118 -8.208 6.550 1.00 0.00 C ATOM 711 C LEU A 48 2.371 -6.791 5.998 1.00 0.00 C ATOM 712 O LEU A 48 1.420 -6.035 5.740 1.00 0.00 O ATOM 713 CB LEU A 48 2.183 -9.256 5.385 1.00 0.00 C ATOM 714 CG LEU A 48 1.960 -10.769 5.738 1.00 0.00 C ATOM 715 CD1 LEU A 48 2.787 -11.192 6.962 1.00 0.00 C ATOM 716 CD2 LEU A 48 0.459 -11.112 5.891 1.00 0.00 C ATOM 0 H LEU A 48 0.024 -8.371 6.609 1.00 0.00 H new ATOM 0 HA LEU A 48 2.894 -8.457 7.274 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.438 -8.974 4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.159 -9.165 4.909 1.00 0.00 H new ATOM 0 HG LEU A 48 2.324 -11.356 4.895 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.607 -12.245 7.176 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.846 -11.040 6.756 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.495 -10.591 7.824 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.350 -12.169 6.135 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.028 -10.509 6.690 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.060 -10.900 4.956 1.00 0.00 H new ATOM 728 N ARG A 49 3.656 -6.451 5.826 1.00 0.00 N ATOM 729 CA ARG A 49 4.112 -5.230 5.133 1.00 0.00 C ATOM 730 C ARG A 49 5.070 -5.613 3.998 1.00 0.00 C ATOM 731 O ARG A 49 5.518 -6.766 3.908 1.00 0.00 O ATOM 732 CB ARG A 49 4.815 -4.260 6.118 1.00 0.00 C ATOM 733 CG ARG A 49 3.865 -3.570 7.108 1.00 0.00 C ATOM 734 CD ARG A 49 4.573 -2.538 7.992 1.00 0.00 C ATOM 735 NE ARG A 49 5.484 -3.156 8.970 1.00 0.00 N ATOM 736 CZ ARG A 49 6.566 -2.569 9.499 1.00 0.00 C ATOM 737 NH1 ARG A 49 7.007 -1.408 9.044 1.00 0.00 N ATOM 738 NH2 ARG A 49 7.213 -3.179 10.475 1.00 0.00 N ATOM 0 H ARG A 49 4.425 -7.026 6.170 1.00 0.00 H new ATOM 0 HA ARG A 49 3.242 -4.719 4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.568 -4.813 6.680 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.342 -3.497 5.545 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.065 -3.079 6.554 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.398 -4.324 7.741 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.136 -1.851 7.361 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.826 -1.946 8.521 1.00 0.00 H new ATOM 0 HE ARG A 49 5.274 -4.108 9.269 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.521 -0.943 8.277 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.833 -0.977 9.460 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.887 -4.084 10.815 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.039 -2.746 10.889 1.00 0.00 H new ATOM 752 N GLY A 50 5.376 -4.624 3.149 1.00 0.00 N ATOM 753 CA GLY A 50 6.245 -4.811 1.988 1.00 0.00 C ATOM 754 C GLY A 50 6.754 -3.483 1.452 1.00 0.00 C ATOM 755 O GLY A 50 6.332 -2.414 1.917 1.00 0.00 O ATOM 0 H GLY A 50 5.026 -3.671 3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.091 -5.441 2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.698 -5.335 1.204 1.00 0.00 H new ATOM 759 N TRP A 51 7.674 -3.543 0.474 1.00 0.00 N ATOM 760 CA TRP A 51 8.292 -2.346 -0.139 1.00 0.00 C ATOM 761 C TRP A 51 7.811 -2.227 -1.590 1.00 0.00 C ATOM 762 O TRP A 51 7.950 -3.167 -2.380 1.00 0.00 O ATOM 763 CB TRP A 51 9.851 -2.430 -0.053 1.00 0.00 C ATOM 764 CG TRP A 51 10.452 -3.741 -0.552 1.00 0.00 C ATOM 765 CD1 TRP A 51 10.501 -4.935 0.122 1.00 0.00 C ATOM 766 CD2 TRP A 51 11.081 -3.988 -1.824 1.00 0.00 C ATOM 767 NE1 TRP A 51 11.113 -5.890 -0.647 1.00 0.00 N ATOM 768 CE2 TRP A 51 11.476 -5.338 -1.843 1.00 0.00 C ATOM 769 CE3 TRP A 51 11.338 -3.201 -2.948 1.00 0.00 C ATOM 770 CZ2 TRP A 51 12.121 -5.911 -2.937 1.00 0.00 C ATOM 771 CZ3 TRP A 51 11.977 -3.769 -4.034 1.00 0.00 C ATOM 772 CH2 TRP A 51 12.359 -5.117 -4.025 1.00 0.00 C ATOM 0 H TRP A 51 8.013 -4.422 0.083 1.00 0.00 H new ATOM 0 HA TRP A 51 7.989 -1.451 0.405 1.00 0.00 H new ATOM 0 HB2 TRP A 51 10.277 -1.609 -0.630 1.00 0.00 H new ATOM 0 HB3 TRP A 51 10.152 -2.281 0.984 1.00 0.00 H new ATOM 0 HD1 TRP A 51 10.113 -5.099 1.116 1.00 0.00 H new ATOM 0 HE1 TRP A 51 11.272 -6.859 -0.371 1.00 0.00 H new ATOM 0 HE3 TRP A 51 11.042 -2.163 -2.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 12.423 -6.948 -2.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 12.185 -3.164 -4.904 1.00 0.00 H new ATOM 0 HH2 TRP A 51 12.849 -5.536 -4.891 1.00 0.00 H new ATOM 783 N PHE A 52 7.246 -1.057 -1.924 1.00 0.00 N ATOM 784 CA PHE A 52 6.624 -0.778 -3.237 1.00 0.00 C ATOM 785 C PHE A 52 6.731 0.733 -3.548 1.00 0.00 C ATOM 786 O PHE A 52 6.699 1.555 -2.615 1.00 0.00 O ATOM 787 CB PHE A 52 5.118 -1.221 -3.277 1.00 0.00 C ATOM 788 CG PHE A 52 4.896 -2.731 -3.290 1.00 0.00 C ATOM 789 CD1 PHE A 52 4.940 -3.447 -4.488 1.00 0.00 C ATOM 790 CD2 PHE A 52 4.661 -3.442 -2.106 1.00 0.00 C ATOM 791 CE1 PHE A 52 4.752 -4.818 -4.502 1.00 0.00 C ATOM 792 CE2 PHE A 52 4.479 -4.810 -2.124 1.00 0.00 C ATOM 793 CZ PHE A 52 4.527 -5.497 -3.321 1.00 0.00 C ATOM 0 H PHE A 52 7.205 -0.264 -1.284 1.00 0.00 H new ATOM 0 HA PHE A 52 7.159 -1.356 -3.991 1.00 0.00 H new ATOM 0 HB2 PHE A 52 4.607 -0.800 -2.411 1.00 0.00 H new ATOM 0 HB3 PHE A 52 4.651 -0.791 -4.163 1.00 0.00 H new ATOM 0 HD1 PHE A 52 5.123 -2.924 -5.415 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.622 -2.912 -1.166 1.00 0.00 H new ATOM 0 HE1 PHE A 52 4.781 -5.357 -5.437 1.00 0.00 H new ATOM 0 HE2 PHE A 52 4.299 -5.343 -1.202 1.00 0.00 H new ATOM 0 HZ PHE A 52 4.388 -6.568 -3.333 1.00 0.00 H new ATOM 803 N PRO A 53 6.876 1.120 -4.861 1.00 0.00 N ATOM 804 CA PRO A 53 6.829 2.530 -5.300 1.00 0.00 C ATOM 805 C PRO A 53 5.368 3.017 -5.498 1.00 0.00 C ATOM 806 O PRO A 53 4.409 2.240 -5.356 1.00 0.00 O ATOM 807 CB PRO A 53 7.620 2.517 -6.654 1.00 0.00 C ATOM 808 CG PRO A 53 7.940 1.070 -6.954 1.00 0.00 C ATOM 809 CD PRO A 53 7.087 0.232 -6.027 1.00 0.00 C ATOM 0 HA PRO A 53 7.256 3.215 -4.568 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.025 2.956 -7.455 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.533 3.107 -6.575 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.724 0.835 -7.996 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.999 0.867 -6.794 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.143 -0.050 -6.494 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.590 -0.692 -5.743 1.00 0.00 H new ATOM 817 N ALA A 54 5.237 4.305 -5.874 1.00 0.00 N ATOM 818 CA ALA A 54 3.939 4.941 -6.227 1.00 0.00 C ATOM 819 C ALA A 54 3.324 4.334 -7.521 1.00 0.00 C ATOM 820 O ALA A 54 2.149 4.552 -7.826 1.00 0.00 O ATOM 821 CB ALA A 54 4.118 6.471 -6.367 1.00 0.00 C ATOM 0 H ALA A 54 6.030 4.942 -5.944 1.00 0.00 H new ATOM 0 HA ALA A 54 3.238 4.738 -5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.162 6.927 -6.626 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.473 6.884 -5.423 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.845 6.682 -7.152 1.00 0.00 H new ATOM 827 N SER A 55 4.150 3.577 -8.270 1.00 0.00 N ATOM 828 CA SER A 55 3.761 2.903 -9.527 1.00 0.00 C ATOM 829 C SER A 55 2.594 1.888 -9.342 1.00 0.00 C ATOM 830 O SER A 55 1.931 1.515 -10.322 1.00 0.00 O ATOM 831 CB SER A 55 5.008 2.201 -10.125 1.00 0.00 C ATOM 832 OG SER A 55 4.753 1.658 -11.409 1.00 0.00 O ATOM 0 H SER A 55 5.124 3.413 -8.015 1.00 0.00 H new ATOM 0 HA SER A 55 3.388 3.664 -10.212 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.828 2.916 -10.191 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.332 1.405 -9.454 1.00 0.00 H new ATOM 0 HG SER A 55 5.565 1.227 -11.749 1.00 0.00 H new ATOM 838 N TYR A 56 2.361 1.439 -8.088 1.00 0.00 N ATOM 839 CA TYR A 56 1.311 0.447 -7.752 1.00 0.00 C ATOM 840 C TYR A 56 0.188 1.067 -6.891 1.00 0.00 C ATOM 841 O TYR A 56 -0.893 0.470 -6.769 1.00 0.00 O ATOM 842 CB TYR A 56 1.944 -0.767 -7.018 1.00 0.00 C ATOM 843 CG TYR A 56 2.987 -1.534 -7.858 1.00 0.00 C ATOM 844 CD1 TYR A 56 4.301 -1.068 -7.964 1.00 0.00 C ATOM 845 CD2 TYR A 56 2.660 -2.706 -8.554 1.00 0.00 C ATOM 846 CE1 TYR A 56 5.244 -1.734 -8.727 1.00 0.00 C ATOM 847 CE2 TYR A 56 3.605 -3.378 -9.316 1.00 0.00 C ATOM 848 CZ TYR A 56 4.896 -2.886 -9.400 1.00 0.00 C ATOM 849 OH TYR A 56 5.840 -3.545 -10.161 1.00 0.00 O ATOM 0 H TYR A 56 2.896 1.754 -7.278 1.00 0.00 H new ATOM 0 HA TYR A 56 0.859 0.111 -8.686 1.00 0.00 H new ATOM 0 HB2 TYR A 56 2.417 -0.417 -6.101 1.00 0.00 H new ATOM 0 HB3 TYR A 56 1.151 -1.455 -6.725 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.586 -0.168 -7.439 1.00 0.00 H new ATOM 0 HD2 TYR A 56 1.653 -3.093 -8.496 1.00 0.00 H new ATOM 0 HE1 TYR A 56 6.252 -1.352 -8.795 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.334 -4.282 -9.842 1.00 0.00 H new ATOM 0 HH TYR A 56 5.435 -4.339 -10.569 1.00 0.00 H new ATOM 859 N VAL A 57 0.440 2.257 -6.287 1.00 0.00 N ATOM 860 CA VAL A 57 -0.485 2.876 -5.301 1.00 0.00 C ATOM 861 C VAL A 57 -0.696 4.382 -5.595 1.00 0.00 C ATOM 862 O VAL A 57 0.256 5.106 -5.886 1.00 0.00 O ATOM 863 CB VAL A 57 0.028 2.679 -3.813 1.00 0.00 C ATOM 864 CG1 VAL A 57 -0.072 1.192 -3.360 1.00 0.00 C ATOM 865 CG2 VAL A 57 1.478 3.227 -3.627 1.00 0.00 C ATOM 0 H VAL A 57 1.279 2.809 -6.466 1.00 0.00 H new ATOM 0 HA VAL A 57 -1.443 2.365 -5.402 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.631 3.263 -3.170 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.289 1.099 -2.336 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.111 0.865 -3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.536 0.570 -4.017 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.795 3.074 -2.595 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.156 2.698 -4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.497 4.292 -3.859 1.00 0.00 H new ATOM 875 N GLN A 58 -1.961 4.839 -5.516 1.00 0.00 N ATOM 876 CA GLN A 58 -2.339 6.255 -5.726 1.00 0.00 C ATOM 877 C GLN A 58 -2.336 7.002 -4.376 1.00 0.00 C ATOM 878 O GLN A 58 -3.181 6.722 -3.527 1.00 0.00 O ATOM 879 CB GLN A 58 -3.754 6.334 -6.351 1.00 0.00 C ATOM 880 CG GLN A 58 -4.251 7.772 -6.654 1.00 0.00 C ATOM 881 CD GLN A 58 -5.742 7.865 -7.006 1.00 0.00 C ATOM 882 OE1 GLN A 58 -6.577 7.044 -6.371 1.00 0.00 O flip ATOM 883 NE2 GLN A 58 -6.145 8.701 -7.811 1.00 0.00 N flip ATOM 0 H GLN A 58 -2.755 4.235 -5.304 1.00 0.00 H new ATOM 0 HA GLN A 58 -1.618 6.718 -6.400 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -3.759 5.760 -7.278 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -4.462 5.855 -5.675 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -4.055 8.402 -5.786 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -3.669 8.178 -7.481 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -5.482 9.316 -8.282 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -7.143 8.780 -8.008 1.00 0.00 H new ATOM 892 N LEU A 59 -1.402 7.954 -4.192 1.00 0.00 N ATOM 893 CA LEU A 59 -1.277 8.731 -2.938 1.00 0.00 C ATOM 894 C LEU A 59 -2.544 9.587 -2.694 1.00 0.00 C ATOM 895 O LEU A 59 -2.942 10.377 -3.560 1.00 0.00 O ATOM 896 CB LEU A 59 -0.007 9.627 -2.987 1.00 0.00 C ATOM 897 CG LEU A 59 1.358 8.887 -3.222 1.00 0.00 C ATOM 898 CD1 LEU A 59 2.536 9.892 -3.267 1.00 0.00 C ATOM 899 CD2 LEU A 59 1.591 7.776 -2.169 1.00 0.00 C ATOM 0 H LEU A 59 -0.715 8.207 -4.902 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.178 8.034 -2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.138 10.363 -3.780 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.060 10.178 -2.049 1.00 0.00 H new ATOM 0 HG LEU A 59 1.307 8.398 -4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 59 3.469 9.352 -3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.379 10.600 -4.080 1.00 0.00 H new ATOM 0 HD13 LEU A 59 2.590 10.432 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 59 2.545 7.285 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.605 8.217 -1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.787 7.043 -2.230 1.00 0.00 H new ATOM 911 N LEU A 60 -3.183 9.389 -1.524 1.00 0.00 N ATOM 912 CA LEU A 60 -4.432 10.071 -1.149 1.00 0.00 C ATOM 913 C LEU A 60 -4.145 11.515 -0.665 1.00 0.00 C ATOM 914 O LEU A 60 -3.551 11.682 0.414 1.00 0.00 O ATOM 915 CB LEU A 60 -5.192 9.239 -0.067 1.00 0.00 C ATOM 916 CG LEU A 60 -5.824 7.899 -0.568 1.00 0.00 C ATOM 917 CD1 LEU A 60 -6.379 7.055 0.602 1.00 0.00 C ATOM 918 CD2 LEU A 60 -6.910 8.176 -1.644 1.00 0.00 C ATOM 919 OXT LEU A 60 -4.507 12.477 -1.377 1.00 0.00 O ATOM 0 H LEU A 60 -2.842 8.746 -0.809 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.073 10.146 -2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.500 9.013 0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.984 9.859 0.353 1.00 0.00 H new ATOM 0 HG LEU A 60 -5.034 7.308 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.810 6.132 0.213 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.571 6.815 1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.149 7.622 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.338 7.232 -1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.696 8.799 -1.216 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.459 8.692 -2.492 1.00 0.00 H new TER 931 LEU A 60