USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 488 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 46 THR OG1 : rot -54:sc= 0.818 USER MOD Set 1.2: A 51 THR OG1 : rot -88:sc= 0.836 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.113 USER MOD Single : A 5 SER OG : rot 28:sc= 0.279 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.645 USER MOD Single : A 20 THR OG1 : rot -113:sc= -0.279 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0597 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 44 LYS NZ :NH3+ 168:sc= -0.936 (180deg=-0.951) USER MOD Single : A 47 SER OG : rot 68:sc= 1.29 USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= -0.0503 (180deg=-0.356) USER MOD Single : A 56 SER OG : rot -147:sc= 1.05 USER MOD Single : A 57 ASN : amide:sc= -0.0145 K(o=-0.014,f=-1.1!) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -1.38 K(o=-1.4,f=-2.1) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.552 -9.300 -14.109 1.00 0.00 N ATOM 2 CA GLY A 1 -17.514 -9.663 -13.086 1.00 0.00 C ATOM 3 C GLY A 1 -16.961 -9.494 -11.684 1.00 0.00 C ATOM 4 O GLY A 1 -15.879 -9.991 -11.373 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.978 -9.433 -15.049 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.279 -8.304 -13.991 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.709 -9.903 -14.022 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.407 -9.049 -13.197 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.820 -10.699 -13.230 1.00 0.00 H new ATOM 8 N SER A 2 -17.705 -8.790 -10.837 1.00 0.00 N ATOM 9 CA SER A 2 -17.281 -8.552 -9.463 1.00 0.00 C ATOM 10 C SER A 2 -17.844 -9.619 -8.528 1.00 0.00 C ATOM 11 O SER A 2 -18.930 -9.461 -7.971 1.00 0.00 O ATOM 12 CB SER A 2 -17.730 -7.165 -9.000 1.00 0.00 C ATOM 13 OG SER A 2 -17.278 -6.894 -7.685 1.00 0.00 O ATOM 0 H SER A 2 -18.605 -8.374 -11.079 1.00 0.00 H new ATOM 0 HA SER A 2 -16.193 -8.603 -9.432 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.345 -6.408 -9.683 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.818 -7.101 -9.034 1.00 0.00 H new ATOM 0 HG SER A 2 -17.577 -6.001 -7.414 1.00 0.00 H new ATOM 19 N SER A 3 -17.096 -10.705 -8.362 1.00 0.00 N ATOM 20 CA SER A 3 -17.521 -11.801 -7.498 1.00 0.00 C ATOM 21 C SER A 3 -17.500 -11.377 -6.033 1.00 0.00 C ATOM 22 O SER A 3 -18.510 -11.461 -5.336 1.00 0.00 O ATOM 23 CB SER A 3 -16.617 -13.018 -7.702 1.00 0.00 C ATOM 24 OG SER A 3 -15.257 -12.686 -7.486 1.00 0.00 O ATOM 0 H SER A 3 -16.193 -10.850 -8.814 1.00 0.00 H new ATOM 0 HA SER A 3 -18.543 -12.068 -7.766 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.913 -13.813 -7.018 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.744 -13.404 -8.714 1.00 0.00 H new ATOM 0 HG SER A 3 -14.701 -13.481 -7.621 1.00 0.00 H new ATOM 30 N GLY A 4 -16.339 -10.920 -5.572 1.00 0.00 N ATOM 31 CA GLY A 4 -16.207 -10.490 -4.192 1.00 0.00 C ATOM 32 C GLY A 4 -14.795 -10.050 -3.855 1.00 0.00 C ATOM 33 O GLY A 4 -13.908 -10.882 -3.664 1.00 0.00 O ATOM 0 H GLY A 4 -15.488 -10.840 -6.129 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.896 -9.666 -4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.498 -11.306 -3.531 1.00 0.00 H new ATOM 37 N SER A 5 -14.586 -8.740 -3.784 1.00 0.00 N ATOM 38 CA SER A 5 -13.271 -8.191 -3.473 1.00 0.00 C ATOM 39 C SER A 5 -13.397 -6.826 -2.804 1.00 0.00 C ATOM 40 O SER A 5 -14.100 -5.943 -3.296 1.00 0.00 O ATOM 41 CB SER A 5 -12.431 -8.073 -4.746 1.00 0.00 C ATOM 42 OG SER A 5 -11.738 -9.280 -5.013 1.00 0.00 O ATOM 0 H SER A 5 -15.310 -8.038 -3.938 1.00 0.00 H new ATOM 0 HA SER A 5 -12.774 -8.871 -2.780 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.076 -7.826 -5.589 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.717 -7.256 -4.640 1.00 0.00 H new ATOM 0 HG SER A 5 -12.241 -10.035 -4.643 1.00 0.00 H new ATOM 48 N SER A 6 -12.709 -6.660 -1.679 1.00 0.00 N ATOM 49 CA SER A 6 -12.746 -5.404 -0.939 1.00 0.00 C ATOM 50 C SER A 6 -11.336 -4.867 -0.710 1.00 0.00 C ATOM 51 O SER A 6 -10.403 -5.628 -0.455 1.00 0.00 O ATOM 52 CB SER A 6 -13.454 -5.598 0.403 1.00 0.00 C ATOM 53 OG SER A 6 -13.455 -4.398 1.158 1.00 0.00 O ATOM 0 H SER A 6 -12.119 -7.379 -1.260 1.00 0.00 H new ATOM 0 HA SER A 6 -13.301 -4.678 -1.532 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.480 -5.925 0.233 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.958 -6.387 0.969 1.00 0.00 H new ATOM 0 HG SER A 6 -13.915 -4.548 2.010 1.00 0.00 H new ATOM 59 N GLY A 7 -11.188 -3.549 -0.804 1.00 0.00 N ATOM 60 CA GLY A 7 -9.890 -2.931 -0.605 1.00 0.00 C ATOM 61 C GLY A 7 -9.855 -2.039 0.620 1.00 0.00 C ATOM 62 O GLY A 7 -10.710 -1.169 0.789 1.00 0.00 O ATOM 0 H GLY A 7 -11.944 -2.898 -1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.132 -3.708 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.632 -2.344 -1.486 1.00 0.00 H new ATOM 66 N LYS A 8 -8.863 -2.253 1.478 1.00 0.00 N ATOM 67 CA LYS A 8 -8.718 -1.462 2.694 1.00 0.00 C ATOM 68 C LYS A 8 -7.974 -0.161 2.412 1.00 0.00 C ATOM 69 O LYS A 8 -7.224 -0.062 1.441 1.00 0.00 O ATOM 70 CB LYS A 8 -7.975 -2.265 3.764 1.00 0.00 C ATOM 71 CG LYS A 8 -8.860 -3.248 4.511 1.00 0.00 C ATOM 72 CD LYS A 8 -9.201 -4.456 3.653 1.00 0.00 C ATOM 73 CE LYS A 8 -10.009 -5.482 4.431 1.00 0.00 C ATOM 74 NZ LYS A 8 -10.404 -6.638 3.580 1.00 0.00 N ATOM 0 H LYS A 8 -8.147 -2.969 1.353 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.716 -1.217 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.157 -2.810 3.294 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.528 -1.575 4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.354 -3.577 5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.779 -2.749 4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.766 -4.134 2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.282 -4.915 3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.424 -5.838 5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.903 -5.008 4.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.953 -7.315 4.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.984 -6.302 2.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.551 -7.106 3.213 1.00 0.00 H new ATOM 88 N VAL A 9 -8.185 0.834 3.267 1.00 0.00 N ATOM 89 CA VAL A 9 -7.532 2.128 3.111 1.00 0.00 C ATOM 90 C VAL A 9 -6.605 2.421 4.285 1.00 0.00 C ATOM 91 O VAL A 9 -7.059 2.721 5.389 1.00 0.00 O ATOM 92 CB VAL A 9 -8.563 3.266 2.988 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.862 4.609 2.854 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.490 3.019 1.808 1.00 0.00 C ATOM 0 H VAL A 9 -8.804 0.769 4.075 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.946 2.078 2.193 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.166 3.287 3.896 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.606 5.401 2.768 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.244 4.786 3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.233 4.604 1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.212 3.832 1.736 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.905 2.971 0.890 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.019 2.077 1.952 1.00 0.00 H new ATOM 104 N PHE A 10 -5.302 2.332 4.039 1.00 0.00 N ATOM 105 CA PHE A 10 -4.309 2.588 5.076 1.00 0.00 C ATOM 106 C PHE A 10 -3.605 3.920 4.839 1.00 0.00 C ATOM 107 O PHE A 10 -3.387 4.325 3.697 1.00 0.00 O ATOM 108 CB PHE A 10 -3.281 1.455 5.118 1.00 0.00 C ATOM 109 CG PHE A 10 -3.764 0.234 5.847 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.761 -0.562 5.308 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.220 -0.118 7.072 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.208 -1.686 5.977 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.662 -1.241 7.746 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.656 -2.027 7.197 1.00 0.00 C ATOM 0 H PHE A 10 -4.909 2.085 3.131 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.826 2.637 6.034 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.016 1.178 4.098 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.371 1.818 5.597 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.194 -0.301 4.354 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.441 0.492 7.505 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.988 -2.297 5.547 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.231 -1.503 8.701 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.001 -2.906 7.720 1.00 0.00 H new ATOM 124 N ARG A 11 -3.252 4.598 5.927 1.00 0.00 N ATOM 125 CA ARG A 11 -2.574 5.886 5.838 1.00 0.00 C ATOM 126 C ARG A 11 -1.141 5.783 6.352 1.00 0.00 C ATOM 127 O ARG A 11 -0.871 5.084 7.328 1.00 0.00 O ATOM 128 CB ARG A 11 -3.338 6.944 6.635 1.00 0.00 C ATOM 129 CG ARG A 11 -3.121 8.361 6.130 1.00 0.00 C ATOM 130 CD ARG A 11 -3.688 9.390 7.096 1.00 0.00 C ATOM 131 NE ARG A 11 -2.878 9.510 8.305 1.00 0.00 N ATOM 132 CZ ARG A 11 -2.962 10.534 9.147 1.00 0.00 C ATOM 133 NH1 ARG A 11 -3.816 11.521 8.913 1.00 0.00 N ATOM 134 NH2 ARG A 11 -2.192 10.572 10.227 1.00 0.00 N ATOM 0 H ARG A 11 -3.424 4.277 6.880 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.545 6.181 4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.403 6.714 6.600 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.034 6.889 7.680 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.055 8.540 5.991 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.593 8.477 5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.746 10.359 6.601 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.706 9.110 7.368 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.211 8.767 8.514 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.411 11.495 8.085 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.878 12.306 9.561 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.535 9.814 10.412 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.258 11.359 10.873 1.00 0.00 H new ATOM 148 N ALA A 12 -0.228 6.483 5.689 1.00 0.00 N ATOM 149 CA ALA A 12 1.177 6.472 6.079 1.00 0.00 C ATOM 150 C ALA A 12 1.429 7.421 7.246 1.00 0.00 C ATOM 151 O ALA A 12 1.542 8.633 7.060 1.00 0.00 O ATOM 152 CB ALA A 12 2.057 6.842 4.895 1.00 0.00 C ATOM 0 H ALA A 12 -0.436 7.066 4.878 1.00 0.00 H new ATOM 0 HA ALA A 12 1.431 5.463 6.404 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.103 6.830 5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.906 6.122 4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.794 7.840 4.544 1.00 0.00 H new ATOM 158 N LEU A 13 1.517 6.863 8.448 1.00 0.00 N ATOM 159 CA LEU A 13 1.756 7.660 9.646 1.00 0.00 C ATOM 160 C LEU A 13 3.018 8.504 9.496 1.00 0.00 C ATOM 161 O LEU A 13 3.131 9.579 10.085 1.00 0.00 O ATOM 162 CB LEU A 13 1.879 6.752 10.871 1.00 0.00 C ATOM 163 CG LEU A 13 0.729 5.769 11.096 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.164 4.642 12.021 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.485 6.490 11.664 1.00 0.00 C ATOM 0 H LEU A 13 1.426 5.862 8.619 1.00 0.00 H new ATOM 0 HA LEU A 13 0.907 8.330 9.782 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.805 6.183 10.785 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.972 7.381 11.757 1.00 0.00 H new ATOM 0 HG LEU A 13 0.452 5.336 10.135 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.333 3.952 12.170 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.003 4.108 11.575 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.468 5.057 12.982 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.294 5.775 11.818 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.222 6.951 12.616 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.810 7.261 10.965 1.00 0.00 H new ATOM 177 N TYR A 14 3.962 8.010 8.703 1.00 0.00 N ATOM 178 CA TYR A 14 5.216 8.719 8.475 1.00 0.00 C ATOM 179 C TYR A 14 5.807 8.357 7.116 1.00 0.00 C ATOM 180 O TYR A 14 5.479 7.320 6.538 1.00 0.00 O ATOM 181 CB TYR A 14 6.219 8.393 9.583 1.00 0.00 C ATOM 182 CG TYR A 14 5.577 8.163 10.932 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.367 9.218 11.812 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.179 6.892 11.327 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.781 9.012 13.047 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.591 6.677 12.558 1.00 0.00 C ATOM 187 CZ TYR A 14 4.395 7.740 13.415 1.00 0.00 C ATOM 188 OH TYR A 14 3.810 7.532 14.643 1.00 0.00 O ATOM 0 H TYR A 14 3.883 7.122 8.207 1.00 0.00 H new ATOM 0 HA TYR A 14 5.007 9.789 8.487 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.782 7.503 9.302 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.935 9.211 9.665 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.667 10.215 11.526 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.332 6.057 10.659 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.626 9.842 13.720 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.286 5.682 12.848 1.00 0.00 H new ATOM 0 HH TYR A 14 3.597 6.581 14.747 1.00 0.00 H new ATOM 198 N THR A 15 6.683 9.220 6.610 1.00 0.00 N ATOM 199 CA THR A 15 7.320 8.993 5.319 1.00 0.00 C ATOM 200 C THR A 15 8.258 7.792 5.372 1.00 0.00 C ATOM 201 O THR A 15 9.205 7.767 6.158 1.00 0.00 O ATOM 202 CB THR A 15 8.114 10.230 4.860 1.00 0.00 C ATOM 203 OG1 THR A 15 7.248 11.368 4.781 1.00 0.00 O ATOM 204 CG2 THR A 15 8.762 9.986 3.505 1.00 0.00 C ATOM 0 H THR A 15 6.967 10.082 7.075 1.00 0.00 H new ATOM 0 HA THR A 15 6.522 8.796 4.603 1.00 0.00 H new ATOM 0 HB THR A 15 8.899 10.421 5.592 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.762 12.150 4.490 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.317 10.874 3.202 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.444 9.138 3.575 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.990 9.771 2.766 1.00 0.00 H new ATOM 212 N PHE A 16 7.989 6.799 4.531 1.00 0.00 N ATOM 213 CA PHE A 16 8.809 5.595 4.483 1.00 0.00 C ATOM 214 C PHE A 16 9.629 5.546 3.197 1.00 0.00 C ATOM 215 O PHE A 16 9.275 6.175 2.200 1.00 0.00 O ATOM 216 CB PHE A 16 7.929 4.348 4.588 1.00 0.00 C ATOM 217 CG PHE A 16 8.629 3.083 4.179 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.615 2.532 4.980 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.301 2.447 2.992 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.261 1.368 4.607 1.00 0.00 C ATOM 221 CE2 PHE A 16 8.943 1.283 2.614 1.00 0.00 C ATOM 222 CZ PHE A 16 9.925 0.744 3.422 1.00 0.00 C ATOM 0 H PHE A 16 7.209 6.805 3.873 1.00 0.00 H new ATOM 0 HA PHE A 16 9.495 5.619 5.330 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.580 4.245 5.616 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.046 4.483 3.964 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.883 3.017 5.907 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.535 2.866 2.356 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.027 0.947 5.241 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.677 0.795 1.688 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.429 -0.164 3.127 1.00 0.00 H new ATOM 232 N GLU A 17 10.725 4.794 3.229 1.00 0.00 N ATOM 233 CA GLU A 17 11.595 4.665 2.066 1.00 0.00 C ATOM 234 C GLU A 17 11.811 3.197 1.709 1.00 0.00 C ATOM 235 O GLU A 17 12.362 2.417 2.487 1.00 0.00 O ATOM 236 CB GLU A 17 12.943 5.340 2.332 1.00 0.00 C ATOM 237 CG GLU A 17 12.947 6.829 2.032 1.00 0.00 C ATOM 238 CD GLU A 17 14.336 7.434 2.097 1.00 0.00 C ATOM 239 OE1 GLU A 17 15.133 7.189 1.168 1.00 0.00 O ATOM 240 OE2 GLU A 17 14.626 8.151 3.078 1.00 0.00 O ATOM 0 H GLU A 17 11.031 4.266 4.046 1.00 0.00 H new ATOM 0 HA GLU A 17 11.109 5.159 1.224 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.217 5.187 3.376 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.709 4.854 1.728 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.528 6.997 1.040 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.298 7.341 2.743 1.00 0.00 H new ATOM 247 N PRO A 18 11.367 2.810 0.504 1.00 0.00 N ATOM 248 CA PRO A 18 11.500 1.434 0.016 1.00 0.00 C ATOM 249 C PRO A 18 12.948 1.065 -0.291 1.00 0.00 C ATOM 250 O PRO A 18 13.606 1.716 -1.102 1.00 0.00 O ATOM 251 CB PRO A 18 10.665 1.431 -1.267 1.00 0.00 C ATOM 252 CG PRO A 18 10.666 2.849 -1.724 1.00 0.00 C ATOM 253 CD PRO A 18 10.702 3.686 -0.475 1.00 0.00 C ATOM 0 HA PRO A 18 11.172 0.705 0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.098 0.772 -2.020 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.652 1.077 -1.079 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.529 3.055 -2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.778 3.069 -2.316 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.257 4.612 -0.628 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.700 3.965 -0.149 1.00 0.00 H new ATOM 261 N ARG A 19 13.437 0.016 0.363 1.00 0.00 N ATOM 262 CA ARG A 19 14.807 -0.439 0.161 1.00 0.00 C ATOM 263 C ARG A 19 14.936 -1.210 -1.150 1.00 0.00 C ATOM 264 O ARG A 19 15.980 -1.179 -1.802 1.00 0.00 O ATOM 265 CB ARG A 19 15.252 -1.320 1.329 1.00 0.00 C ATOM 266 CG ARG A 19 14.876 -0.760 2.692 1.00 0.00 C ATOM 267 CD ARG A 19 15.445 0.634 2.898 1.00 0.00 C ATOM 268 NE ARG A 19 15.717 0.912 4.306 1.00 0.00 N ATOM 269 CZ ARG A 19 16.822 0.521 4.932 1.00 0.00 C ATOM 270 NH1 ARG A 19 17.753 -0.159 4.277 1.00 0.00 N ATOM 271 NH2 ARG A 19 16.997 0.812 6.214 1.00 0.00 N ATOM 0 H ARG A 19 12.905 -0.534 1.037 1.00 0.00 H new ATOM 0 HA ARG A 19 15.451 0.439 0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.808 -2.309 1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.333 -1.449 1.284 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.791 -0.729 2.787 1.00 0.00 H new ATOM 0 HG3 ARG A 19 15.245 -1.424 3.474 1.00 0.00 H new ATOM 0 HD2 ARG A 19 16.365 0.738 2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.743 1.373 2.512 1.00 0.00 H new ATOM 0 HE ARG A 19 15.021 1.435 4.838 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.622 -0.383 3.291 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.600 -0.458 4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.283 1.336 6.720 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.845 0.512 6.694 1.00 0.00 H new ATOM 285 N THR A 20 13.867 -1.903 -1.530 1.00 0.00 N ATOM 286 CA THR A 20 13.861 -2.684 -2.761 1.00 0.00 C ATOM 287 C THR A 20 13.096 -1.963 -3.865 1.00 0.00 C ATOM 288 O THR A 20 12.174 -1.187 -3.610 1.00 0.00 O ATOM 289 CB THR A 20 13.235 -4.074 -2.541 1.00 0.00 C ATOM 290 OG1 THR A 20 11.840 -3.942 -2.245 1.00 0.00 O ATOM 291 CG2 THR A 20 13.932 -4.808 -1.405 1.00 0.00 C ATOM 0 H THR A 20 12.994 -1.939 -1.003 1.00 0.00 H new ATOM 0 HA THR A 20 14.901 -2.806 -3.064 1.00 0.00 H new ATOM 0 HB THR A 20 13.359 -4.653 -3.456 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.675 -4.214 -1.318 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.473 -5.787 -1.268 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.988 -4.933 -1.646 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.836 -4.231 -0.486 1.00 0.00 H new ATOM 299 N PRO A 21 13.484 -2.224 -5.122 1.00 0.00 N ATOM 300 CA PRO A 21 12.846 -1.611 -6.291 1.00 0.00 C ATOM 301 C PRO A 21 11.429 -2.129 -6.516 1.00 0.00 C ATOM 302 O PRO A 21 10.735 -1.686 -7.432 1.00 0.00 O ATOM 303 CB PRO A 21 13.757 -2.023 -7.449 1.00 0.00 C ATOM 304 CG PRO A 21 14.412 -3.279 -6.987 1.00 0.00 C ATOM 305 CD PRO A 21 14.575 -3.138 -5.499 1.00 0.00 C ATOM 0 HA PRO A 21 12.739 -0.532 -6.179 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.186 -2.187 -8.363 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.493 -1.250 -7.668 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.803 -4.149 -7.232 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.377 -3.418 -7.474 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.487 -4.099 -4.992 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.551 -2.728 -5.239 1.00 0.00 H new ATOM 313 N ASP A 22 11.007 -3.067 -5.677 1.00 0.00 N ATOM 314 CA ASP A 22 9.672 -3.644 -5.784 1.00 0.00 C ATOM 315 C ASP A 22 8.720 -3.001 -4.780 1.00 0.00 C ATOM 316 O ASP A 22 7.502 -3.037 -4.955 1.00 0.00 O ATOM 317 CB ASP A 22 9.727 -5.156 -5.557 1.00 0.00 C ATOM 318 CG ASP A 22 10.084 -5.917 -6.818 1.00 0.00 C ATOM 319 OD1 ASP A 22 10.864 -5.383 -7.634 1.00 0.00 O ATOM 320 OD2 ASP A 22 9.584 -7.049 -6.989 1.00 0.00 O ATOM 0 H ASP A 22 11.570 -3.445 -4.915 1.00 0.00 H new ATOM 0 HA ASP A 22 9.298 -3.448 -6.789 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.461 -5.378 -4.782 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.761 -5.501 -5.189 1.00 0.00 H new ATOM 325 N GLU A 23 9.284 -2.415 -3.729 1.00 0.00 N ATOM 326 CA GLU A 23 8.484 -1.766 -2.696 1.00 0.00 C ATOM 327 C GLU A 23 7.875 -0.467 -3.216 1.00 0.00 C ATOM 328 O GLU A 23 8.222 0.005 -4.300 1.00 0.00 O ATOM 329 CB GLU A 23 9.340 -1.482 -1.460 1.00 0.00 C ATOM 330 CG GLU A 23 9.628 -2.716 -0.622 1.00 0.00 C ATOM 331 CD GLU A 23 10.936 -2.613 0.138 1.00 0.00 C ATOM 332 OE1 GLU A 23 11.304 -1.488 0.536 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.590 -3.658 0.336 1.00 0.00 O ATOM 0 H GLU A 23 10.291 -2.376 -3.570 1.00 0.00 H new ATOM 0 HA GLU A 23 7.675 -2.442 -2.421 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.285 -1.040 -1.777 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.834 -0.742 -0.840 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.813 -2.869 0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.657 -3.592 -1.270 1.00 0.00 H new ATOM 340 N LEU A 24 6.964 0.106 -2.437 1.00 0.00 N ATOM 341 CA LEU A 24 6.305 1.350 -2.818 1.00 0.00 C ATOM 342 C LEU A 24 6.682 2.480 -1.866 1.00 0.00 C ATOM 343 O LEU A 24 6.612 2.327 -0.646 1.00 0.00 O ATOM 344 CB LEU A 24 4.786 1.163 -2.829 1.00 0.00 C ATOM 345 CG LEU A 24 3.957 2.424 -3.074 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.017 2.827 -4.539 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.515 2.207 -2.638 1.00 0.00 C ATOM 0 H LEU A 24 6.665 -0.271 -1.538 1.00 0.00 H new ATOM 0 HA LEU A 24 6.640 1.617 -3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.535 0.432 -3.598 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.486 0.735 -1.873 1.00 0.00 H new ATOM 0 HG LEU A 24 4.379 3.234 -2.478 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.421 3.726 -4.694 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.051 3.024 -4.820 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.622 2.019 -5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.939 3.115 -2.820 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.083 1.384 -3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.488 1.967 -1.575 1.00 0.00 H new ATOM 359 N TYR A 25 7.082 3.614 -2.431 1.00 0.00 N ATOM 360 CA TYR A 25 7.471 4.770 -1.632 1.00 0.00 C ATOM 361 C TYR A 25 6.281 5.695 -1.397 1.00 0.00 C ATOM 362 O TYR A 25 5.531 6.009 -2.322 1.00 0.00 O ATOM 363 CB TYR A 25 8.599 5.537 -2.323 1.00 0.00 C ATOM 364 CG TYR A 25 8.731 6.970 -1.858 1.00 0.00 C ATOM 365 CD1 TYR A 25 7.846 7.947 -2.297 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.739 7.346 -0.979 1.00 0.00 C ATOM 367 CE1 TYR A 25 7.963 9.258 -1.875 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.863 8.654 -0.551 1.00 0.00 C ATOM 369 CZ TYR A 25 8.972 9.606 -1.002 1.00 0.00 C ATOM 370 OH TYR A 25 9.091 10.910 -0.579 1.00 0.00 O ATOM 0 H TYR A 25 7.145 3.757 -3.439 1.00 0.00 H new ATOM 0 HA TYR A 25 7.824 4.410 -0.666 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.541 5.018 -2.146 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.427 5.528 -3.399 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.053 7.678 -2.979 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.438 6.603 -0.624 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.268 10.006 -2.227 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.653 8.929 0.132 1.00 0.00 H new ATOM 0 HH TYR A 25 9.852 10.987 0.034 1.00 0.00 H new ATOM 380 N PHE A 26 6.114 6.130 -0.152 1.00 0.00 N ATOM 381 CA PHE A 26 5.016 7.020 0.206 1.00 0.00 C ATOM 382 C PHE A 26 5.473 8.070 1.213 1.00 0.00 C ATOM 383 O PHE A 26 6.484 7.894 1.893 1.00 0.00 O ATOM 384 CB PHE A 26 3.849 6.216 0.784 1.00 0.00 C ATOM 385 CG PHE A 26 4.279 5.123 1.720 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.650 3.881 1.231 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.313 5.337 3.088 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.047 2.872 2.089 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.709 4.333 3.951 1.00 0.00 C ATOM 390 CZ PHE A 26 5.075 3.099 3.451 1.00 0.00 C ATOM 0 H PHE A 26 6.725 5.880 0.626 1.00 0.00 H new ATOM 0 HA PHE A 26 4.685 7.530 -0.698 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.178 6.893 1.313 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.279 5.778 -0.035 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.629 3.699 0.167 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.027 6.300 3.485 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.335 1.908 1.695 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.732 4.513 5.016 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.383 2.312 4.124 1.00 0.00 H new ATOM 400 N GLU A 27 4.721 9.163 1.302 1.00 0.00 N ATOM 401 CA GLU A 27 5.051 10.243 2.225 1.00 0.00 C ATOM 402 C GLU A 27 3.986 10.375 3.311 1.00 0.00 C ATOM 403 O GLU A 27 2.838 9.974 3.120 1.00 0.00 O ATOM 404 CB GLU A 27 5.190 11.566 1.469 1.00 0.00 C ATOM 405 CG GLU A 27 6.563 11.772 0.852 1.00 0.00 C ATOM 406 CD GLU A 27 6.881 13.236 0.612 1.00 0.00 C ATOM 407 OE1 GLU A 27 7.148 13.955 1.597 1.00 0.00 O ATOM 408 OE2 GLU A 27 6.861 13.661 -0.562 1.00 0.00 O ATOM 0 H GLU A 27 3.880 9.324 0.747 1.00 0.00 H new ATOM 0 HA GLU A 27 6.002 10.002 2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.437 11.606 0.682 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.981 12.389 2.152 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.320 11.342 1.508 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.617 11.232 -0.094 1.00 0.00 H new ATOM 415 N GLU A 28 4.377 10.939 4.449 1.00 0.00 N ATOM 416 CA GLU A 28 3.456 11.122 5.566 1.00 0.00 C ATOM 417 C GLU A 28 2.124 11.688 5.084 1.00 0.00 C ATOM 418 O GLU A 28 2.084 12.695 4.379 1.00 0.00 O ATOM 419 CB GLU A 28 4.070 12.052 6.614 1.00 0.00 C ATOM 420 CG GLU A 28 3.117 12.411 7.741 1.00 0.00 C ATOM 421 CD GLU A 28 3.455 13.739 8.391 1.00 0.00 C ATOM 422 OE1 GLU A 28 4.424 13.784 9.178 1.00 0.00 O ATOM 423 OE2 GLU A 28 2.752 14.733 8.113 1.00 0.00 O ATOM 0 H GLU A 28 5.324 11.277 4.622 1.00 0.00 H new ATOM 0 HA GLU A 28 3.274 10.147 6.019 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.955 11.576 7.036 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.403 12.968 6.125 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.099 12.450 7.353 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.141 11.625 8.496 1.00 0.00 H new ATOM 430 N GLY A 29 1.034 11.033 5.472 1.00 0.00 N ATOM 431 CA GLY A 29 -0.286 11.484 5.071 1.00 0.00 C ATOM 432 C GLY A 29 -0.605 11.136 3.631 1.00 0.00 C ATOM 433 O GLY A 29 -0.959 12.008 2.837 1.00 0.00 O ATOM 0 H GLY A 29 1.042 10.198 6.057 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.034 11.035 5.724 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.354 12.564 5.204 1.00 0.00 H new ATOM 437 N ASP A 30 -0.479 9.857 3.291 1.00 0.00 N ATOM 438 CA ASP A 30 -0.756 9.395 1.936 1.00 0.00 C ATOM 439 C ASP A 30 -1.679 8.180 1.955 1.00 0.00 C ATOM 440 O ASP A 30 -1.421 7.204 2.659 1.00 0.00 O ATOM 441 CB ASP A 30 0.548 9.049 1.216 1.00 0.00 C ATOM 442 CG ASP A 30 1.198 10.263 0.582 1.00 0.00 C ATOM 443 OD1 ASP A 30 1.678 11.139 1.331 1.00 0.00 O ATOM 444 OD2 ASP A 30 1.228 10.337 -0.664 1.00 0.00 O ATOM 0 H ASP A 30 -0.187 9.122 3.935 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.256 10.201 1.398 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.242 8.597 1.925 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.348 8.304 0.446 1.00 0.00 H new ATOM 449 N ILE A 31 -2.754 8.249 1.178 1.00 0.00 N ATOM 450 CA ILE A 31 -3.715 7.155 1.105 1.00 0.00 C ATOM 451 C ILE A 31 -3.118 5.946 0.394 1.00 0.00 C ATOM 452 O ILE A 31 -2.371 6.089 -0.574 1.00 0.00 O ATOM 453 CB ILE A 31 -5.001 7.583 0.374 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.628 8.796 1.066 1.00 0.00 C ATOM 455 CG2 ILE A 31 -5.990 6.428 0.321 1.00 0.00 C ATOM 456 CD1 ILE A 31 -6.014 8.538 2.505 1.00 0.00 C ATOM 0 H ILE A 31 -2.982 9.051 0.590 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.963 6.884 2.131 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.744 7.863 -0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.925 9.628 1.031 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.514 9.103 0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -6.894 6.746 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.542 5.589 -0.211 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.244 6.120 1.335 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.452 9.440 2.932 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.741 7.727 2.547 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.128 8.260 3.075 1.00 0.00 H new ATOM 468 N ILE A 32 -3.453 4.755 0.881 1.00 0.00 N ATOM 469 CA ILE A 32 -2.953 3.521 0.290 1.00 0.00 C ATOM 470 C ILE A 32 -4.042 2.454 0.239 1.00 0.00 C ATOM 471 O ILE A 32 -4.829 2.312 1.175 1.00 0.00 O ATOM 472 CB ILE A 32 -1.747 2.970 1.073 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.707 4.071 1.291 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.130 1.790 0.337 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.362 3.702 2.296 1.00 0.00 C ATOM 0 H ILE A 32 -4.068 4.620 1.683 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.637 3.763 -0.725 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.093 2.624 2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.233 4.306 0.338 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.213 4.976 1.627 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.279 1.412 0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.873 1.000 0.229 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.795 2.111 -0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.065 4.529 2.400 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.101 3.496 3.261 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.894 2.815 1.952 1.00 0.00 H new ATOM 487 N TYR A 33 -4.079 1.707 -0.858 1.00 0.00 N ATOM 488 CA TYR A 33 -5.072 0.653 -1.031 1.00 0.00 C ATOM 489 C TYR A 33 -4.443 -0.724 -0.843 1.00 0.00 C ATOM 490 O TYR A 33 -3.714 -1.209 -1.709 1.00 0.00 O ATOM 491 CB TYR A 33 -5.712 0.749 -2.417 1.00 0.00 C ATOM 492 CG TYR A 33 -6.944 1.624 -2.456 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.840 2.997 -2.638 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.213 1.076 -2.312 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.964 3.800 -2.674 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.343 1.872 -2.347 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.212 3.233 -2.528 1.00 0.00 C ATOM 498 OH TYR A 33 -10.334 4.029 -2.564 1.00 0.00 O ATOM 0 H TYR A 33 -3.433 1.811 -1.641 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.843 0.787 -0.272 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.977 1.139 -3.121 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.977 -0.253 -2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.864 3.445 -2.753 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.318 0.011 -2.170 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.865 4.866 -2.816 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.322 1.431 -2.233 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.133 3.474 -2.447 1.00 0.00 H new ATOM 508 N ILE A 34 -4.732 -1.349 0.294 1.00 0.00 N ATOM 509 CA ILE A 34 -4.196 -2.671 0.595 1.00 0.00 C ATOM 510 C ILE A 34 -5.225 -3.759 0.308 1.00 0.00 C ATOM 511 O ILE A 34 -6.080 -4.058 1.144 1.00 0.00 O ATOM 512 CB ILE A 34 -3.752 -2.775 2.066 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.746 -1.671 2.397 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.151 -4.146 2.342 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.379 -1.897 1.790 1.00 0.00 C ATOM 0 H ILE A 34 -5.334 -0.962 1.021 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.329 -2.816 -0.049 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.627 -2.647 2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.138 -0.717 2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.646 -1.595 3.480 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.842 -4.204 3.386 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.895 -4.917 2.140 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.285 -4.300 1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.718 -1.076 2.066 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.967 -2.835 2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.466 -1.943 0.704 1.00 0.00 H new ATOM 527 N THR A 35 -5.137 -4.351 -0.879 1.00 0.00 N ATOM 528 CA THR A 35 -6.059 -5.407 -1.277 1.00 0.00 C ATOM 529 C THR A 35 -5.499 -6.783 -0.936 1.00 0.00 C ATOM 530 O THR A 35 -6.236 -7.679 -0.524 1.00 0.00 O ATOM 531 CB THR A 35 -6.364 -5.348 -2.786 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.152 -5.489 -3.535 1.00 0.00 O ATOM 533 CG2 THR A 35 -7.042 -4.036 -3.150 1.00 0.00 C ATOM 0 H THR A 35 -4.436 -4.117 -1.582 1.00 0.00 H new ATOM 0 HA THR A 35 -6.983 -5.246 -0.721 1.00 0.00 H new ATOM 0 HB THR A 35 -7.040 -6.167 -3.031 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.354 -5.452 -4.493 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.248 -4.017 -4.220 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.978 -3.945 -2.599 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.387 -3.204 -2.892 1.00 0.00 H new ATOM 541 N ASP A 36 -4.192 -6.944 -1.110 1.00 0.00 N ATOM 542 CA ASP A 36 -3.533 -8.212 -0.819 1.00 0.00 C ATOM 543 C ASP A 36 -2.803 -8.150 0.520 1.00 0.00 C ATOM 544 O ASP A 36 -1.964 -7.278 0.740 1.00 0.00 O ATOM 545 CB ASP A 36 -2.548 -8.567 -1.934 1.00 0.00 C ATOM 546 CG ASP A 36 -3.081 -8.216 -3.310 1.00 0.00 C ATOM 547 OD1 ASP A 36 -4.080 -8.834 -3.734 1.00 0.00 O ATOM 548 OD2 ASP A 36 -2.498 -7.325 -3.963 1.00 0.00 O ATOM 0 H ASP A 36 -3.568 -6.213 -1.451 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.298 -8.986 -0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.608 -8.041 -1.766 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.327 -9.634 -1.894 1.00 0.00 H new ATOM 553 N MET A 37 -3.131 -9.081 1.410 1.00 0.00 N ATOM 554 CA MET A 37 -2.507 -9.132 2.727 1.00 0.00 C ATOM 555 C MET A 37 -1.889 -10.503 2.983 1.00 0.00 C ATOM 556 O MET A 37 -1.858 -10.978 4.118 1.00 0.00 O ATOM 557 CB MET A 37 -3.534 -8.811 3.814 1.00 0.00 C ATOM 558 CG MET A 37 -3.951 -7.350 3.844 1.00 0.00 C ATOM 559 SD MET A 37 -5.420 -7.067 4.851 1.00 0.00 S ATOM 560 CE MET A 37 -5.315 -5.299 5.113 1.00 0.00 C ATOM 0 H MET A 37 -3.825 -9.810 1.243 1.00 0.00 H new ATOM 0 HA MET A 37 -1.714 -8.385 2.755 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.418 -9.430 3.661 1.00 0.00 H new ATOM 0 HB3 MET A 37 -3.120 -9.082 4.785 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.128 -6.749 4.232 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.142 -7.010 2.826 1.00 0.00 H new ATOM 0 HE1 MET A 37 -6.158 -4.971 5.722 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.383 -5.062 5.626 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.341 -4.787 4.151 1.00 0.00 H new ATOM 570 N SER A 38 -1.399 -11.135 1.920 1.00 0.00 N ATOM 571 CA SER A 38 -0.786 -12.453 2.030 1.00 0.00 C ATOM 572 C SER A 38 0.129 -12.527 3.249 1.00 0.00 C ATOM 573 O SER A 38 0.019 -13.440 4.067 1.00 0.00 O ATOM 574 CB SER A 38 0.006 -12.777 0.762 1.00 0.00 C ATOM 575 OG SER A 38 0.645 -14.038 0.868 1.00 0.00 O ATOM 0 H SER A 38 -1.415 -10.755 0.974 1.00 0.00 H new ATOM 0 HA SER A 38 -1.582 -13.188 2.151 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.663 -12.776 -0.099 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.752 -12.001 0.587 1.00 0.00 H new ATOM 0 HG SER A 38 1.143 -14.223 0.045 1.00 0.00 H new ATOM 581 N ASP A 39 1.032 -11.559 3.362 1.00 0.00 N ATOM 582 CA ASP A 39 1.966 -11.513 4.480 1.00 0.00 C ATOM 583 C ASP A 39 1.489 -10.531 5.546 1.00 0.00 C ATOM 584 O ASP A 39 0.417 -9.938 5.425 1.00 0.00 O ATOM 585 CB ASP A 39 3.360 -11.116 3.991 1.00 0.00 C ATOM 586 CG ASP A 39 3.685 -11.701 2.631 1.00 0.00 C ATOM 587 OD1 ASP A 39 3.261 -11.111 1.615 1.00 0.00 O ATOM 588 OD2 ASP A 39 4.362 -12.749 2.581 1.00 0.00 O ATOM 0 H ASP A 39 1.137 -10.796 2.693 1.00 0.00 H new ATOM 0 HA ASP A 39 2.014 -12.508 4.923 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.429 -10.029 3.942 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.104 -11.450 4.714 1.00 0.00 H new ATOM 593 N THR A 40 2.293 -10.365 6.592 1.00 0.00 N ATOM 594 CA THR A 40 1.952 -9.458 7.681 1.00 0.00 C ATOM 595 C THR A 40 2.944 -8.303 7.765 1.00 0.00 C ATOM 596 O THR A 40 2.581 -7.187 8.134 1.00 0.00 O ATOM 597 CB THR A 40 1.921 -10.192 9.035 1.00 0.00 C ATOM 598 OG1 THR A 40 1.011 -11.296 8.973 1.00 0.00 O ATOM 599 CG2 THR A 40 1.505 -9.248 10.153 1.00 0.00 C ATOM 0 H THR A 40 3.185 -10.847 6.708 1.00 0.00 H new ATOM 0 HA THR A 40 0.958 -9.066 7.466 1.00 0.00 H new ATOM 0 HB THR A 40 2.925 -10.560 9.247 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.998 -11.758 9.837 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.490 -9.789 11.099 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.216 -8.424 10.217 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.510 -8.854 9.945 1.00 0.00 H new ATOM 607 N ASN A 41 4.197 -8.579 7.419 1.00 0.00 N ATOM 608 CA ASN A 41 5.241 -7.562 7.456 1.00 0.00 C ATOM 609 C ASN A 41 5.253 -6.748 6.165 1.00 0.00 C ATOM 610 O ASN A 41 5.485 -5.539 6.184 1.00 0.00 O ATOM 611 CB ASN A 41 6.609 -8.213 7.674 1.00 0.00 C ATOM 612 CG ASN A 41 6.711 -8.905 9.019 1.00 0.00 C ATOM 613 OD1 ASN A 41 6.020 -8.541 9.971 1.00 0.00 O ATOM 614 ND2 ASN A 41 7.577 -9.908 9.104 1.00 0.00 N ATOM 0 H ASN A 41 4.514 -9.498 7.110 1.00 0.00 H new ATOM 0 HA ASN A 41 5.029 -6.890 8.287 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.794 -8.937 6.881 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.386 -7.453 7.600 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.690 -10.411 9.984 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.129 -10.176 8.289 1.00 0.00 H new ATOM 621 N TRP A 42 5.002 -7.419 5.047 1.00 0.00 N ATOM 622 CA TRP A 42 4.983 -6.758 3.747 1.00 0.00 C ATOM 623 C TRP A 42 3.614 -6.890 3.089 1.00 0.00 C ATOM 624 O TRP A 42 3.148 -7.998 2.823 1.00 0.00 O ATOM 625 CB TRP A 42 6.059 -7.350 2.836 1.00 0.00 C ATOM 626 CG TRP A 42 7.440 -6.862 3.153 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.488 -7.608 3.613 1.00 0.00 C ATOM 628 CD2 TRP A 42 7.923 -5.519 3.036 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.592 -6.810 3.789 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.272 -5.524 3.441 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.348 -4.313 2.626 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.051 -4.370 3.449 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.122 -3.169 2.635 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.462 -3.204 3.043 1.00 0.00 C ATOM 0 H TRP A 42 4.809 -8.420 5.014 1.00 0.00 H new ATOM 0 HA TRP A 42 5.190 -5.699 3.902 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.037 -8.437 2.919 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.823 -7.105 1.800 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.453 -8.669 3.809 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.503 -7.124 4.124 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.317 -4.276 2.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.084 -4.395 3.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.687 -2.231 2.322 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.041 -2.292 3.037 1.00 0.00 H new ATOM 645 N TRP A 43 2.975 -5.755 2.830 1.00 0.00 N ATOM 646 CA TRP A 43 1.658 -5.745 2.203 1.00 0.00 C ATOM 647 C TRP A 43 1.741 -5.221 0.774 1.00 0.00 C ATOM 648 O TRP A 43 2.670 -4.495 0.420 1.00 0.00 O ATOM 649 CB TRP A 43 0.689 -4.888 3.019 1.00 0.00 C ATOM 650 CG TRP A 43 0.215 -5.557 4.273 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.297 -6.887 4.573 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.415 -4.929 5.395 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.245 -7.123 5.814 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.687 -5.938 6.339 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.773 -3.611 5.694 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.302 -5.668 7.559 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.383 -3.346 6.905 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.642 -4.370 7.826 1.00 0.00 C ATOM 0 H TRP A 43 3.347 -4.830 3.044 1.00 0.00 H new ATOM 0 HA TRP A 43 1.288 -6.770 2.173 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.177 -3.949 3.279 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.173 -4.639 2.401 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.725 -7.642 3.930 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.308 -8.033 6.270 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.576 -2.815 4.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.504 -6.456 8.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.665 -2.332 7.146 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.119 -4.130 8.765 1.00 0.00 H new ATOM 669 N LYS A 44 0.762 -5.592 -0.045 1.00 0.00 N ATOM 670 CA LYS A 44 0.723 -5.159 -1.437 1.00 0.00 C ATOM 671 C LYS A 44 -0.452 -4.217 -1.680 1.00 0.00 C ATOM 672 O LYS A 44 -1.610 -4.628 -1.633 1.00 0.00 O ATOM 673 CB LYS A 44 0.620 -6.370 -2.367 1.00 0.00 C ATOM 674 CG LYS A 44 1.260 -6.149 -3.726 1.00 0.00 C ATOM 675 CD LYS A 44 1.792 -7.447 -4.310 1.00 0.00 C ATOM 676 CE LYS A 44 0.662 -8.372 -4.735 1.00 0.00 C ATOM 677 NZ LYS A 44 0.226 -9.261 -3.623 1.00 0.00 N ATOM 0 H LYS A 44 -0.015 -6.192 0.232 1.00 0.00 H new ATOM 0 HA LYS A 44 1.647 -4.622 -1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.092 -7.227 -1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.431 -6.622 -2.506 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.528 -5.715 -4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.074 -5.430 -3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.426 -7.228 -5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.417 -7.950 -3.572 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.185 -7.777 -5.078 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.988 -8.979 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.667 -9.727 -3.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.955 -9.982 -3.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.085 -8.696 -2.762 1.00 0.00 H new ATOM 691 N GLY A 45 -0.145 -2.949 -1.941 1.00 0.00 N ATOM 692 CA GLY A 45 -1.186 -1.970 -2.189 1.00 0.00 C ATOM 693 C GLY A 45 -0.770 -0.928 -3.209 1.00 0.00 C ATOM 694 O GLY A 45 0.406 -0.822 -3.557 1.00 0.00 O ATOM 0 H GLY A 45 0.806 -2.583 -1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.084 -2.479 -2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.445 -1.475 -1.253 1.00 0.00 H new ATOM 698 N THR A 46 -1.739 -0.155 -3.692 1.00 0.00 N ATOM 699 CA THR A 46 -1.468 0.882 -4.679 1.00 0.00 C ATOM 700 C THR A 46 -1.890 2.254 -4.166 1.00 0.00 C ATOM 701 O THR A 46 -3.049 2.465 -3.812 1.00 0.00 O ATOM 702 CB THR A 46 -2.197 0.597 -6.006 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.463 -0.366 -6.772 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.366 1.874 -6.816 1.00 0.00 C ATOM 0 H THR A 46 -2.718 -0.228 -3.415 1.00 0.00 H new ATOM 0 HA THR A 46 -0.392 0.878 -4.854 1.00 0.00 H new ATOM 0 HB THR A 46 -3.185 0.199 -5.774 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.540 -0.057 -6.888 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.883 1.648 -7.748 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.950 2.594 -6.243 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.386 2.296 -7.038 1.00 0.00 H new ATOM 712 N SER A 47 -0.941 3.184 -4.129 1.00 0.00 N ATOM 713 CA SER A 47 -1.213 4.536 -3.655 1.00 0.00 C ATOM 714 C SER A 47 -1.134 5.539 -4.802 1.00 0.00 C ATOM 715 O SER A 47 -2.156 5.999 -5.312 1.00 0.00 O ATOM 716 CB SER A 47 -0.223 4.923 -2.555 1.00 0.00 C ATOM 717 OG SER A 47 -0.343 6.294 -2.220 1.00 0.00 O ATOM 0 H SER A 47 0.023 3.026 -4.422 1.00 0.00 H new ATOM 0 HA SER A 47 -2.224 4.555 -3.247 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.401 4.312 -1.670 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.794 4.714 -2.887 1.00 0.00 H new ATOM 0 HG SER A 47 -1.210 6.451 -1.790 1.00 0.00 H new ATOM 723 N LYS A 48 0.087 5.875 -5.203 1.00 0.00 N ATOM 724 CA LYS A 48 0.303 6.822 -6.290 1.00 0.00 C ATOM 725 C LYS A 48 0.599 6.094 -7.596 1.00 0.00 C ATOM 726 O LYS A 48 1.729 5.675 -7.842 1.00 0.00 O ATOM 727 CB LYS A 48 1.456 7.768 -5.948 1.00 0.00 C ATOM 728 CG LYS A 48 1.490 9.021 -6.805 1.00 0.00 C ATOM 729 CD LYS A 48 0.359 9.972 -6.448 1.00 0.00 C ATOM 730 CE LYS A 48 0.197 11.063 -7.495 1.00 0.00 C ATOM 731 NZ LYS A 48 -0.271 10.516 -8.799 1.00 0.00 N ATOM 0 H LYS A 48 0.943 5.505 -4.791 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.610 7.403 -6.418 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.379 8.057 -4.900 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.399 7.234 -6.063 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.447 9.527 -6.674 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.416 8.745 -7.857 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.572 9.413 -6.356 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.556 10.425 -5.476 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.515 11.807 -7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.149 11.575 -7.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.672 11.284 -9.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.531 10.089 -9.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.999 9.793 -8.631 1.00 0.00 H new ATOM 745 N GLY A 49 -0.425 5.946 -8.432 1.00 0.00 N ATOM 746 CA GLY A 49 -0.252 5.269 -9.704 1.00 0.00 C ATOM 747 C GLY A 49 0.881 4.263 -9.676 1.00 0.00 C ATOM 748 O GLY A 49 1.680 4.191 -10.610 1.00 0.00 O ATOM 0 H GLY A 49 -1.371 6.283 -8.251 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.179 4.761 -9.970 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.059 6.008 -10.482 1.00 0.00 H new ATOM 752 N ARG A 50 0.952 3.484 -8.601 1.00 0.00 N ATOM 753 CA ARG A 50 1.997 2.478 -8.454 1.00 0.00 C ATOM 754 C ARG A 50 1.493 1.283 -7.651 1.00 0.00 C ATOM 755 O ARG A 50 0.485 1.373 -6.949 1.00 0.00 O ATOM 756 CB ARG A 50 3.225 3.084 -7.771 1.00 0.00 C ATOM 757 CG ARG A 50 4.042 3.990 -8.679 1.00 0.00 C ATOM 758 CD ARG A 50 5.201 4.629 -7.931 1.00 0.00 C ATOM 759 NE ARG A 50 5.702 5.820 -8.611 1.00 0.00 N ATOM 760 CZ ARG A 50 6.745 6.524 -8.188 1.00 0.00 C ATOM 761 NH1 ARG A 50 7.395 6.159 -7.092 1.00 0.00 N ATOM 762 NH2 ARG A 50 7.141 7.597 -8.862 1.00 0.00 N ATOM 0 H ARG A 50 0.298 3.530 -7.819 1.00 0.00 H new ATOM 0 HA ARG A 50 2.276 2.133 -9.449 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.902 3.653 -6.899 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.862 2.278 -7.407 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.425 3.413 -9.521 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.400 4.769 -9.091 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.880 4.895 -6.924 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.009 3.904 -7.827 1.00 0.00 H new ATOM 0 HE ARG A 50 5.224 6.128 -9.458 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.094 5.335 -6.571 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.196 6.702 -6.769 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.644 7.881 -9.706 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.943 8.137 -8.536 1.00 0.00 H new ATOM 776 N THR A 51 2.201 0.163 -7.758 1.00 0.00 N ATOM 777 CA THR A 51 1.825 -1.050 -7.044 1.00 0.00 C ATOM 778 C THR A 51 3.057 -1.802 -6.551 1.00 0.00 C ATOM 779 O THR A 51 3.776 -2.417 -7.338 1.00 0.00 O ATOM 780 CB THR A 51 0.986 -1.988 -7.932 1.00 0.00 C ATOM 781 OG1 THR A 51 0.122 -1.220 -8.777 1.00 0.00 O ATOM 782 CG2 THR A 51 0.158 -2.940 -7.082 1.00 0.00 C ATOM 0 H THR A 51 3.039 0.071 -8.333 1.00 0.00 H new ATOM 0 HA THR A 51 1.225 -0.740 -6.188 1.00 0.00 H new ATOM 0 HB THR A 51 1.667 -2.575 -8.548 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.723 -1.048 -8.311 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.426 -3.593 -7.731 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.820 -3.544 -6.462 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.514 -2.367 -6.444 1.00 0.00 H new ATOM 790 N GLY A 52 3.293 -1.750 -5.244 1.00 0.00 N ATOM 791 CA GLY A 52 4.438 -2.431 -4.670 1.00 0.00 C ATOM 792 C GLY A 52 4.208 -2.838 -3.228 1.00 0.00 C ATOM 793 O GLY A 52 3.097 -2.714 -2.710 1.00 0.00 O ATOM 0 H GLY A 52 2.712 -1.248 -4.573 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.664 -3.317 -5.263 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.310 -1.779 -4.726 1.00 0.00 H new ATOM 797 N LEU A 53 5.258 -3.327 -2.577 1.00 0.00 N ATOM 798 CA LEU A 53 5.165 -3.755 -1.186 1.00 0.00 C ATOM 799 C LEU A 53 5.070 -2.553 -0.251 1.00 0.00 C ATOM 800 O LEU A 53 5.546 -1.464 -0.575 1.00 0.00 O ATOM 801 CB LEU A 53 6.377 -4.611 -0.813 1.00 0.00 C ATOM 802 CG LEU A 53 6.339 -6.067 -1.280 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.620 -6.787 -0.887 1.00 0.00 C ATOM 804 CD2 LEU A 53 5.125 -6.781 -0.704 1.00 0.00 C ATOM 0 H LEU A 53 6.184 -3.437 -2.991 1.00 0.00 H new ATOM 0 HA LEU A 53 4.259 -4.351 -1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.270 -4.141 -1.226 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.484 -4.601 0.272 1.00 0.00 H new ATOM 0 HG LEU A 53 6.259 -6.078 -2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.575 -7.822 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.473 -6.290 -1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.731 -6.766 0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.115 -7.816 -1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.173 -6.760 0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.216 -6.279 -1.037 1.00 0.00 H new ATOM 816 N ILE A 54 4.456 -2.759 0.909 1.00 0.00 N ATOM 817 CA ILE A 54 4.303 -1.694 1.891 1.00 0.00 C ATOM 818 C ILE A 54 4.427 -2.234 3.312 1.00 0.00 C ATOM 819 O ILE A 54 3.853 -3.265 3.663 1.00 0.00 O ATOM 820 CB ILE A 54 2.945 -0.981 1.742 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.658 -0.689 0.268 1.00 0.00 C ATOM 822 CG2 ILE A 54 2.930 0.304 2.555 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.217 -0.319 -0.005 1.00 0.00 C ATOM 0 H ILE A 54 4.056 -3.654 1.191 1.00 0.00 H new ATOM 0 HA ILE A 54 5.103 -0.977 1.706 1.00 0.00 H new ATOM 0 HB ILE A 54 2.162 -1.637 2.122 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.303 0.124 -0.065 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.918 -1.566 -0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 54 1.964 0.796 2.440 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.095 0.071 3.607 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.720 0.967 2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.086 -0.126 -1.070 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.567 -1.140 0.297 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.958 0.576 0.561 1.00 0.00 H new ATOM 835 N PRO A 55 5.193 -1.521 4.151 1.00 0.00 N ATOM 836 CA PRO A 55 5.409 -1.908 5.548 1.00 0.00 C ATOM 837 C PRO A 55 4.153 -1.741 6.397 1.00 0.00 C ATOM 838 O PRO A 55 3.512 -0.690 6.373 1.00 0.00 O ATOM 839 CB PRO A 55 6.503 -0.946 6.018 1.00 0.00 C ATOM 840 CG PRO A 55 6.367 0.244 5.132 1.00 0.00 C ATOM 841 CD PRO A 55 5.907 -0.281 3.800 1.00 0.00 C ATOM 0 HA PRO A 55 5.678 -2.960 5.642 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.370 -0.677 7.066 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.492 -1.396 5.928 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.648 0.954 5.541 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.317 0.770 5.037 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.254 0.429 3.292 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.747 -0.476 3.133 1.00 0.00 H new ATOM 849 N SER A 56 3.807 -2.783 7.146 1.00 0.00 N ATOM 850 CA SER A 56 2.626 -2.752 7.999 1.00 0.00 C ATOM 851 C SER A 56 2.926 -2.046 9.318 1.00 0.00 C ATOM 852 O SER A 56 2.069 -1.956 10.196 1.00 0.00 O ATOM 853 CB SER A 56 2.130 -4.174 8.271 1.00 0.00 C ATOM 854 OG SER A 56 2.843 -4.766 9.343 1.00 0.00 O ATOM 0 H SER A 56 4.328 -3.659 7.179 1.00 0.00 H new ATOM 0 HA SER A 56 1.847 -2.196 7.478 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.066 -4.153 8.506 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.246 -4.781 7.373 1.00 0.00 H new ATOM 0 HG SER A 56 2.923 -5.731 9.189 1.00 0.00 H new ATOM 860 N ASN A 57 4.151 -1.545 9.448 1.00 0.00 N ATOM 861 CA ASN A 57 4.566 -0.846 10.659 1.00 0.00 C ATOM 862 C ASN A 57 4.374 0.660 10.510 1.00 0.00 C ATOM 863 O ASN A 57 4.033 1.351 11.471 1.00 0.00 O ATOM 864 CB ASN A 57 6.030 -1.157 10.975 1.00 0.00 C ATOM 865 CG ASN A 57 6.228 -2.580 11.461 1.00 0.00 C ATOM 866 OD1 ASN A 57 5.324 -3.180 12.042 1.00 0.00 O ATOM 867 ND2 ASN A 57 7.415 -3.126 11.224 1.00 0.00 N ATOM 0 H ASN A 57 4.873 -1.610 8.730 1.00 0.00 H new ATOM 0 HA ASN A 57 3.942 -1.194 11.482 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.634 -0.994 10.082 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.390 -0.463 11.735 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.607 -4.081 11.527 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.135 -2.591 10.739 1.00 0.00 H new ATOM 874 N TYR A 58 4.595 1.163 9.301 1.00 0.00 N ATOM 875 CA TYR A 58 4.448 2.587 9.026 1.00 0.00 C ATOM 876 C TYR A 58 2.979 2.962 8.862 1.00 0.00 C ATOM 877 O TYR A 58 2.518 3.969 9.399 1.00 0.00 O ATOM 878 CB TYR A 58 5.228 2.968 7.767 1.00 0.00 C ATOM 879 CG TYR A 58 6.661 3.366 8.038 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.665 2.409 8.119 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.011 4.699 8.213 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.975 2.769 8.368 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.319 5.068 8.460 1.00 0.00 C ATOM 884 CZ TYR A 58 9.297 4.099 8.538 1.00 0.00 C ATOM 885 OH TYR A 58 10.602 4.461 8.784 1.00 0.00 O ATOM 0 H TYR A 58 4.877 0.605 8.495 1.00 0.00 H new ATOM 0 HA TYR A 58 4.851 3.138 9.875 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.219 2.126 7.075 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.718 3.794 7.270 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.417 1.366 7.985 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.247 5.460 8.155 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.743 2.013 8.429 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.574 6.109 8.591 1.00 0.00 H new ATOM 0 HH TYR A 58 10.659 5.435 8.878 1.00 0.00 H new ATOM 895 N VAL A 59 2.246 2.142 8.114 1.00 0.00 N ATOM 896 CA VAL A 59 0.828 2.385 7.879 1.00 0.00 C ATOM 897 C VAL A 59 -0.035 1.573 8.838 1.00 0.00 C ATOM 898 O VAL A 59 0.438 0.627 9.467 1.00 0.00 O ATOM 899 CB VAL A 59 0.432 2.038 6.431 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.333 2.763 5.443 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.485 0.534 6.210 1.00 0.00 C ATOM 0 H VAL A 59 2.611 1.304 7.661 1.00 0.00 H new ATOM 0 HA VAL A 59 0.656 3.448 8.051 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.592 2.370 6.263 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.038 2.506 4.426 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.239 3.839 5.587 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.368 2.464 5.608 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.202 0.307 5.182 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.497 0.174 6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.206 0.041 6.894 1.00 0.00 H new ATOM 911 N ALA A 60 -1.305 1.950 8.946 1.00 0.00 N ATOM 912 CA ALA A 60 -2.236 1.255 9.827 1.00 0.00 C ATOM 913 C ALA A 60 -3.676 1.446 9.364 1.00 0.00 C ATOM 914 O ALA A 60 -3.977 2.365 8.603 1.00 0.00 O ATOM 915 CB ALA A 60 -2.071 1.743 11.259 1.00 0.00 C ATOM 0 H ALA A 60 -1.713 2.733 8.434 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.008 0.190 9.789 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.772 1.216 11.906 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.052 1.550 11.594 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.271 2.814 11.304 1.00 0.00 H new ATOM 921 N GLU A 61 -4.563 0.570 9.828 1.00 0.00 N ATOM 922 CA GLU A 61 -5.972 0.643 9.459 1.00 0.00 C ATOM 923 C GLU A 61 -6.560 2.004 9.820 1.00 0.00 C ATOM 924 O GLU A 61 -6.743 2.319 10.996 1.00 0.00 O ATOM 925 CB GLU A 61 -6.762 -0.468 10.154 1.00 0.00 C ATOM 926 CG GLU A 61 -8.090 -0.781 9.485 1.00 0.00 C ATOM 927 CD GLU A 61 -9.011 -1.596 10.372 1.00 0.00 C ATOM 928 OE1 GLU A 61 -8.689 -2.771 10.643 1.00 0.00 O ATOM 929 OE2 GLU A 61 -10.056 -1.057 10.794 1.00 0.00 O ATOM 0 H GLU A 61 -4.331 -0.197 10.459 1.00 0.00 H new ATOM 0 HA GLU A 61 -6.046 0.511 8.380 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.155 -1.373 10.179 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.945 -0.179 11.189 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.585 0.152 9.213 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.907 -1.326 8.559 1.00 0.00 H new ATOM 936 N GLN A 62 -6.852 2.805 8.801 1.00 0.00 N ATOM 937 CA GLN A 62 -7.418 4.132 9.011 1.00 0.00 C ATOM 938 C GLN A 62 -8.618 4.070 9.951 1.00 0.00 C ATOM 939 O GLN A 62 -8.649 4.746 10.979 1.00 0.00 O ATOM 940 CB GLN A 62 -7.833 4.751 7.675 1.00 0.00 C ATOM 941 CG GLN A 62 -6.729 5.555 7.008 1.00 0.00 C ATOM 942 CD GLN A 62 -6.694 6.997 7.474 1.00 0.00 C ATOM 943 OE1 GLN A 62 -6.393 7.280 8.634 1.00 0.00 O ATOM 944 NE2 GLN A 62 -7.004 7.919 6.570 1.00 0.00 N ATOM 0 H GLN A 62 -6.706 2.558 7.822 1.00 0.00 H new ATOM 0 HA GLN A 62 -6.652 4.757 9.470 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -8.152 3.957 7.000 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.696 5.398 7.836 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -5.767 5.086 7.216 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -6.869 5.530 5.927 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -7.247 7.640 5.620 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -6.999 8.906 6.826 1.00 0.00 H new ATOM 953 N SER A 63 -9.604 3.255 9.590 1.00 0.00 N ATOM 954 CA SER A 63 -10.808 3.107 10.399 1.00 0.00 C ATOM 955 C SER A 63 -10.457 2.699 11.827 1.00 0.00 C ATOM 956 O SER A 63 -9.453 2.030 12.064 1.00 0.00 O ATOM 957 CB SER A 63 -11.743 2.069 9.775 1.00 0.00 C ATOM 958 OG SER A 63 -12.015 2.378 8.420 1.00 0.00 O ATOM 0 H SER A 63 -9.593 2.687 8.743 1.00 0.00 H new ATOM 0 HA SER A 63 -11.316 4.071 10.430 1.00 0.00 H new ATOM 0 HB2 SER A 63 -11.290 1.080 9.842 1.00 0.00 H new ATOM 0 HB3 SER A 63 -12.676 2.031 10.337 1.00 0.00 H new ATOM 0 HG SER A 63 -12.613 1.699 8.043 1.00 0.00 H new ATOM 964 N GLY A 64 -11.293 3.109 12.776 1.00 0.00 N ATOM 965 CA GLY A 64 -11.056 2.778 14.168 1.00 0.00 C ATOM 966 C GLY A 64 -11.722 3.754 15.118 1.00 0.00 C ATOM 967 O GLY A 64 -11.103 4.702 15.602 1.00 0.00 O ATOM 0 H GLY A 64 -12.131 3.665 12.605 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -11.426 1.772 14.367 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -9.983 2.766 14.358 1.00 0.00 H new ATOM 971 N PRO A 65 -13.014 3.526 15.397 1.00 0.00 N ATOM 972 CA PRO A 65 -13.792 4.383 16.296 1.00 0.00 C ATOM 973 C PRO A 65 -13.354 4.247 17.750 1.00 0.00 C ATOM 974 O PRO A 65 -13.804 4.996 18.617 1.00 0.00 O ATOM 975 CB PRO A 65 -15.225 3.872 16.120 1.00 0.00 C ATOM 976 CG PRO A 65 -15.071 2.457 15.679 1.00 0.00 C ATOM 977 CD PRO A 65 -13.814 2.415 14.856 1.00 0.00 C ATOM 0 HA PRO A 65 -13.669 5.440 16.060 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -15.786 3.937 17.052 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -15.767 4.461 15.380 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -14.999 1.787 16.536 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -15.932 2.135 15.093 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -13.298 1.461 14.960 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -14.024 2.550 13.795 1.00 0.00 H new ATOM 985 N SER A 66 -12.471 3.287 18.010 1.00 0.00 N ATOM 986 CA SER A 66 -11.974 3.052 19.361 1.00 0.00 C ATOM 987 C SER A 66 -10.467 2.817 19.351 1.00 0.00 C ATOM 988 O SER A 66 -9.917 2.276 18.392 1.00 0.00 O ATOM 989 CB SER A 66 -12.685 1.850 19.986 1.00 0.00 C ATOM 990 OG SER A 66 -12.291 0.641 19.359 1.00 0.00 O ATOM 0 H SER A 66 -12.086 2.660 17.304 1.00 0.00 H new ATOM 0 HA SER A 66 -12.182 3.939 19.959 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.457 1.802 21.051 1.00 0.00 H new ATOM 0 HB3 SER A 66 -13.764 1.975 19.896 1.00 0.00 H new ATOM 0 HG SER A 66 -12.758 -0.112 19.778 1.00 0.00 H new ATOM 996 N SER A 67 -9.803 3.228 20.427 1.00 0.00 N ATOM 997 CA SER A 67 -8.359 3.067 20.542 1.00 0.00 C ATOM 998 C SER A 67 -8.013 1.974 21.549 1.00 0.00 C ATOM 999 O SER A 67 -7.395 0.968 21.202 1.00 0.00 O ATOM 1000 CB SER A 67 -7.709 4.387 20.962 1.00 0.00 C ATOM 1001 OG SER A 67 -7.701 5.315 19.891 1.00 0.00 O ATOM 0 H SER A 67 -10.243 3.675 21.231 1.00 0.00 H new ATOM 0 HA SER A 67 -7.972 2.774 19.566 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.250 4.809 21.809 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.688 4.203 21.296 1.00 0.00 H new ATOM 0 HG SER A 67 -7.282 6.151 20.185 1.00 0.00 H new ATOM 1007 N GLY A 68 -8.416 2.180 22.799 1.00 0.00 N ATOM 1008 CA GLY A 68 -8.140 1.205 23.838 1.00 0.00 C ATOM 1009 C GLY A 68 -6.669 1.144 24.199 1.00 0.00 C ATOM 1010 O GLY A 68 -6.187 0.125 24.696 1.00 0.00 O ATOM 0 H GLY A 68 -8.929 3.005 23.111 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -8.719 1.452 24.727 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -8.471 0.221 23.506 1.00 0.00 H new TER 1014 GLY A 68