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 -72:sc= -0.179 USER MOD Set 1.2: A 51 THR OG1 : rot -88:sc= 1.23 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 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0398 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.114) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.185 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0487 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 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 -150:sc= -0.411 (180deg=-2.08!) 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= -0.0565 X(o=-0.056,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 59:sc= 0.0863 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -167:sc= 1.19 USER MOD Single : A 57 ASN : amide:sc= -0.0272 X(o=-0.027,f=-0.32) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -2.8 X(o=-2.8,f=-3.1) 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 -14.736 -15.393 -3.881 1.00 0.00 N ATOM 2 CA GLY A 1 -15.464 -14.153 -4.081 1.00 0.00 C ATOM 3 C GLY A 1 -14.924 -13.345 -5.245 1.00 0.00 C ATOM 4 O GLY A 1 -14.484 -12.209 -5.069 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.143 -15.908 -3.075 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.806 -15.979 -4.737 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.736 -15.181 -3.687 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.516 -14.377 -4.255 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.412 -13.554 -3.172 1.00 0.00 H new ATOM 8 N SER A 2 -14.956 -13.933 -6.437 1.00 0.00 N ATOM 9 CA SER A 2 -14.461 -13.262 -7.633 1.00 0.00 C ATOM 10 C SER A 2 -15.041 -11.856 -7.747 1.00 0.00 C ATOM 11 O SER A 2 -14.304 -10.874 -7.834 1.00 0.00 O ATOM 12 CB SER A 2 -14.813 -14.074 -8.881 1.00 0.00 C ATOM 13 OG SER A 2 -14.154 -15.328 -8.876 1.00 0.00 O ATOM 0 H SER A 2 -15.319 -14.872 -6.600 1.00 0.00 H new ATOM 0 HA SER A 2 -13.377 -13.183 -7.553 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.891 -14.227 -8.927 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.532 -13.515 -9.774 1.00 0.00 H new ATOM 0 HG SER A 2 -14.397 -15.828 -9.683 1.00 0.00 H new ATOM 19 N SER A 3 -16.367 -11.768 -7.745 1.00 0.00 N ATOM 20 CA SER A 3 -17.048 -10.483 -7.852 1.00 0.00 C ATOM 21 C SER A 3 -17.035 -9.748 -6.514 1.00 0.00 C ATOM 22 O SER A 3 -17.477 -10.281 -5.497 1.00 0.00 O ATOM 23 CB SER A 3 -18.490 -10.683 -8.322 1.00 0.00 C ATOM 24 OG SER A 3 -18.530 -11.336 -9.580 1.00 0.00 O ATOM 0 H SER A 3 -16.991 -12.571 -7.670 1.00 0.00 H new ATOM 0 HA SER A 3 -16.515 -9.878 -8.585 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.038 -11.271 -7.586 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.990 -9.717 -8.394 1.00 0.00 H new ATOM 0 HG SER A 3 -19.462 -11.454 -9.858 1.00 0.00 H new ATOM 30 N GLY A 4 -16.525 -8.521 -6.525 1.00 0.00 N ATOM 31 CA GLY A 4 -16.463 -7.732 -5.309 1.00 0.00 C ATOM 32 C GLY A 4 -15.076 -7.718 -4.697 1.00 0.00 C ATOM 33 O GLY A 4 -14.344 -8.704 -4.780 1.00 0.00 O ATOM 0 H GLY A 4 -16.153 -8.059 -7.355 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.771 -6.709 -5.527 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.173 -8.131 -4.584 1.00 0.00 H new ATOM 37 N SER A 5 -14.714 -6.597 -4.081 1.00 0.00 N ATOM 38 CA SER A 5 -13.404 -6.457 -3.457 1.00 0.00 C ATOM 39 C SER A 5 -13.524 -5.813 -2.079 1.00 0.00 C ATOM 40 O SER A 5 -14.481 -5.090 -1.801 1.00 0.00 O ATOM 41 CB SER A 5 -12.480 -5.621 -4.345 1.00 0.00 C ATOM 42 OG SER A 5 -11.333 -5.196 -3.629 1.00 0.00 O ATOM 0 H SER A 5 -15.310 -5.773 -4.001 1.00 0.00 H new ATOM 0 HA SER A 5 -12.978 -7.453 -3.337 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.175 -6.207 -5.212 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.020 -4.752 -4.722 1.00 0.00 H new ATOM 0 HG SER A 5 -10.758 -4.665 -4.218 1.00 0.00 H new ATOM 48 N SER A 6 -12.546 -6.080 -1.220 1.00 0.00 N ATOM 49 CA SER A 6 -12.542 -5.531 0.130 1.00 0.00 C ATOM 50 C SER A 6 -11.300 -4.677 0.366 1.00 0.00 C ATOM 51 O SER A 6 -10.721 -4.690 1.452 1.00 0.00 O ATOM 52 CB SER A 6 -12.604 -6.658 1.163 1.00 0.00 C ATOM 53 OG SER A 6 -13.902 -7.224 1.222 1.00 0.00 O ATOM 0 H SER A 6 -11.745 -6.674 -1.436 1.00 0.00 H new ATOM 0 HA SER A 6 -13.423 -4.898 0.240 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.878 -7.430 0.908 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.327 -6.272 2.144 1.00 0.00 H new ATOM 0 HG SER A 6 -13.915 -7.943 1.888 1.00 0.00 H new ATOM 59 N GLY A 7 -10.896 -3.934 -0.660 1.00 0.00 N ATOM 60 CA GLY A 7 -9.725 -3.084 -0.545 1.00 0.00 C ATOM 61 C GLY A 7 -9.832 -2.102 0.604 1.00 0.00 C ATOM 62 O GLY A 7 -10.764 -1.300 0.661 1.00 0.00 O ATOM 0 H GLY A 7 -11.359 -3.906 -1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.841 -3.706 -0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.586 -2.535 -1.476 1.00 0.00 H new ATOM 66 N LYS A 8 -8.876 -2.165 1.525 1.00 0.00 N ATOM 67 CA LYS A 8 -8.866 -1.276 2.680 1.00 0.00 C ATOM 68 C LYS A 8 -8.033 -0.029 2.399 1.00 0.00 C ATOM 69 O LYS A 8 -7.186 -0.024 1.506 1.00 0.00 O ATOM 70 CB LYS A 8 -8.312 -2.005 3.907 1.00 0.00 C ATOM 71 CG LYS A 8 -9.368 -2.765 4.690 1.00 0.00 C ATOM 72 CD LYS A 8 -8.820 -3.281 6.010 1.00 0.00 C ATOM 73 CE LYS A 8 -9.794 -4.235 6.683 1.00 0.00 C ATOM 74 NZ LYS A 8 -9.876 -5.540 5.970 1.00 0.00 N ATOM 0 H LYS A 8 -8.098 -2.823 1.493 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.893 -0.970 2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.538 -2.702 3.586 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.835 -1.279 4.566 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.221 -2.113 4.879 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.732 -3.602 4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.872 -3.790 5.837 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.615 -2.441 6.673 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.483 -4.404 7.714 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.783 -3.778 6.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.370 -6.232 6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.399 -5.417 5.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.916 -5.884 5.763 1.00 0.00 H new ATOM 88 N VAL A 9 -8.280 1.028 3.167 1.00 0.00 N ATOM 89 CA VAL A 9 -7.551 2.280 3.002 1.00 0.00 C ATOM 90 C VAL A 9 -6.631 2.541 4.189 1.00 0.00 C ATOM 91 O VAL A 9 -7.088 2.893 5.277 1.00 0.00 O ATOM 92 CB VAL A 9 -8.513 3.472 2.840 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.736 4.774 2.724 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.413 3.269 1.631 1.00 0.00 C ATOM 0 H VAL A 9 -8.979 1.042 3.909 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.952 2.181 2.097 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.143 3.531 3.728 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.433 5.605 2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.138 4.922 3.623 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.079 4.730 1.855 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.086 4.120 1.532 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.802 3.183 0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.997 2.358 1.761 1.00 0.00 H new ATOM 104 N PHE A 10 -5.331 2.367 3.972 1.00 0.00 N ATOM 105 CA PHE A 10 -4.345 2.583 5.025 1.00 0.00 C ATOM 106 C PHE A 10 -3.590 3.890 4.802 1.00 0.00 C ATOM 107 O PHE A 10 -3.287 4.258 3.667 1.00 0.00 O ATOM 108 CB PHE A 10 -3.360 1.414 5.078 1.00 0.00 C ATOM 109 CG PHE A 10 -3.906 0.200 5.774 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.960 -0.513 5.226 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.365 -0.227 6.976 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.465 -1.630 5.866 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.865 -1.344 7.619 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.916 -2.046 7.063 1.00 0.00 C ATOM 0 H PHE A 10 -4.936 2.077 3.077 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.873 2.647 5.976 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.076 1.143 4.061 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.452 1.737 5.587 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.392 -0.193 4.289 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.543 0.319 7.416 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.288 -2.177 5.430 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.434 -1.667 8.555 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.308 -2.919 7.563 1.00 0.00 H new ATOM 124 N ARG A 11 -3.290 4.586 5.894 1.00 0.00 N ATOM 125 CA ARG A 11 -2.572 5.853 5.818 1.00 0.00 C ATOM 126 C ARG A 11 -1.149 5.704 6.349 1.00 0.00 C ATOM 127 O ARG A 11 -0.915 5.011 7.339 1.00 0.00 O ATOM 128 CB ARG A 11 -3.313 6.931 6.611 1.00 0.00 C ATOM 129 CG ARG A 11 -3.108 8.336 6.067 1.00 0.00 C ATOM 130 CD ARG A 11 -3.963 9.351 6.809 1.00 0.00 C ATOM 131 NE ARG A 11 -3.954 10.657 6.155 1.00 0.00 N ATOM 132 CZ ARG A 11 -4.268 11.790 6.773 1.00 0.00 C ATOM 133 NH1 ARG A 11 -4.613 11.778 8.053 1.00 0.00 N ATOM 134 NH2 ARG A 11 -4.236 12.939 6.110 1.00 0.00 N ATOM 0 H ARG A 11 -3.533 4.294 6.841 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.521 6.151 4.771 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.379 6.702 6.611 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.980 6.900 7.649 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.057 8.611 6.154 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.356 8.356 5.006 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.988 8.984 6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.598 9.455 7.831 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.692 10.701 5.170 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.638 10.897 8.566 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.854 12.650 8.525 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.970 12.952 5.125 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.477 13.809 6.585 1.00 0.00 H new ATOM 148 N ALA A 12 -0.203 6.358 5.684 1.00 0.00 N ATOM 149 CA ALA A 12 1.196 6.300 6.089 1.00 0.00 C ATOM 150 C ALA A 12 1.457 7.203 7.290 1.00 0.00 C ATOM 151 O ALA A 12 1.420 8.429 7.177 1.00 0.00 O ATOM 152 CB ALA A 12 2.098 6.688 4.928 1.00 0.00 C ATOM 0 H ALA A 12 -0.380 6.935 4.862 1.00 0.00 H new ATOM 0 HA ALA A 12 1.422 5.275 6.382 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.140 6.640 5.245 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.939 5.999 4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.862 7.703 4.608 1.00 0.00 H new ATOM 158 N LEU A 13 1.722 6.590 8.438 1.00 0.00 N ATOM 159 CA LEU A 13 1.990 7.339 9.661 1.00 0.00 C ATOM 160 C LEU A 13 3.183 8.272 9.478 1.00 0.00 C ATOM 161 O LEU A 13 3.269 9.320 10.119 1.00 0.00 O ATOM 162 CB LEU A 13 2.251 6.380 10.824 1.00 0.00 C ATOM 163 CG LEU A 13 1.126 5.395 11.147 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.594 4.366 12.164 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.100 6.136 11.660 1.00 0.00 C ATOM 0 H LEU A 13 1.757 5.577 8.548 1.00 0.00 H new ATOM 0 HA LEU A 13 1.111 7.943 9.887 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.154 5.810 10.603 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.457 6.971 11.717 1.00 0.00 H new ATOM 0 HG LEU A 13 0.852 4.872 10.231 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.781 3.674 12.382 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.442 3.814 11.759 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.895 4.872 13.081 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.890 5.420 11.885 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.159 6.686 12.565 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.448 6.834 10.899 1.00 0.00 H new ATOM 177 N TYR A 14 4.101 7.884 8.600 1.00 0.00 N ATOM 178 CA TYR A 14 5.289 8.685 8.333 1.00 0.00 C ATOM 179 C TYR A 14 5.915 8.302 6.995 1.00 0.00 C ATOM 180 O TYR A 14 5.747 7.180 6.515 1.00 0.00 O ATOM 181 CB TYR A 14 6.312 8.508 9.456 1.00 0.00 C ATOM 182 CG TYR A 14 5.688 8.233 10.805 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.318 6.944 11.172 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.467 9.260 11.714 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.747 6.688 12.403 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.898 9.013 12.948 1.00 0.00 C ATOM 187 CZ TYR A 14 4.539 7.725 13.288 1.00 0.00 C ATOM 188 OH TYR A 14 3.971 7.475 14.516 1.00 0.00 O ATOM 0 H TYR A 14 4.045 7.020 8.061 1.00 0.00 H new ATOM 0 HA TYR A 14 4.987 9.731 8.287 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.981 7.687 9.200 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.923 9.408 9.524 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.480 6.129 10.482 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.745 10.270 11.451 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.465 5.681 12.671 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.735 9.824 13.643 1.00 0.00 H new ATOM 0 HH TYR A 14 3.896 8.313 15.018 1.00 0.00 H new ATOM 198 N THR A 15 6.640 9.242 6.397 1.00 0.00 N ATOM 199 CA THR A 15 7.291 9.005 5.115 1.00 0.00 C ATOM 200 C THR A 15 8.210 7.791 5.181 1.00 0.00 C ATOM 201 O THR A 15 9.135 7.744 5.992 1.00 0.00 O ATOM 202 CB THR A 15 8.109 10.231 4.666 1.00 0.00 C ATOM 203 OG1 THR A 15 7.264 11.384 4.592 1.00 0.00 O ATOM 204 CG2 THR A 15 8.756 9.982 3.311 1.00 0.00 C ATOM 0 H THR A 15 6.791 10.175 6.780 1.00 0.00 H new ATOM 0 HA THR A 15 6.500 8.819 4.388 1.00 0.00 H new ATOM 0 HB THR A 15 8.895 10.405 5.401 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.792 12.159 4.308 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.328 10.861 3.014 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.421 9.121 3.378 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.982 9.785 2.569 1.00 0.00 H new ATOM 212 N PHE A 16 7.950 6.811 4.322 1.00 0.00 N ATOM 213 CA PHE A 16 8.755 5.595 4.284 1.00 0.00 C ATOM 214 C PHE A 16 9.565 5.520 2.993 1.00 0.00 C ATOM 215 O PHE A 16 9.127 5.993 1.945 1.00 0.00 O ATOM 216 CB PHE A 16 7.859 4.361 4.409 1.00 0.00 C ATOM 217 CG PHE A 16 8.571 3.071 4.118 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.486 2.550 5.019 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.326 2.380 2.942 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.143 1.363 4.753 1.00 0.00 C ATOM 221 CE2 PHE A 16 8.980 1.193 2.671 1.00 0.00 C ATOM 222 CZ PHE A 16 9.890 0.684 3.578 1.00 0.00 C ATOM 0 H PHE A 16 7.189 6.835 3.643 1.00 0.00 H new ATOM 0 HA PHE A 16 9.447 5.620 5.126 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.449 4.321 5.418 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.016 4.463 3.726 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.688 3.077 5.940 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.616 2.773 2.229 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.853 0.967 5.464 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.780 0.664 1.751 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.402 -0.243 3.368 1.00 0.00 H new ATOM 232 N GLU A 17 10.750 4.923 3.079 1.00 0.00 N ATOM 233 CA GLU A 17 11.622 4.788 1.918 1.00 0.00 C ATOM 234 C GLU A 17 11.872 3.317 1.594 1.00 0.00 C ATOM 235 O GLU A 17 12.437 2.567 2.391 1.00 0.00 O ATOM 236 CB GLU A 17 12.953 5.500 2.167 1.00 0.00 C ATOM 237 CG GLU A 17 12.832 7.013 2.226 1.00 0.00 C ATOM 238 CD GLU A 17 12.405 7.511 3.593 1.00 0.00 C ATOM 239 OE1 GLU A 17 13.280 7.651 4.473 1.00 0.00 O ATOM 240 OE2 GLU A 17 11.196 7.760 3.783 1.00 0.00 O ATOM 0 H GLU A 17 11.128 4.526 3.939 1.00 0.00 H new ATOM 0 HA GLU A 17 11.125 5.251 1.066 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.378 5.141 3.105 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.653 5.230 1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.790 7.461 1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.110 7.345 1.480 1.00 0.00 H new ATOM 247 N PRO A 18 11.441 2.894 0.397 1.00 0.00 N ATOM 248 CA PRO A 18 11.607 1.511 -0.061 1.00 0.00 C ATOM 249 C PRO A 18 13.063 1.168 -0.355 1.00 0.00 C ATOM 250 O PRO A 18 13.695 1.785 -1.213 1.00 0.00 O ATOM 251 CB PRO A 18 10.776 1.461 -1.346 1.00 0.00 C ATOM 252 CG PRO A 18 10.747 2.869 -1.833 1.00 0.00 C ATOM 253 CD PRO A 18 10.760 3.733 -0.603 1.00 0.00 C ATOM 0 HA PRO A 18 11.293 0.791 0.695 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.226 0.796 -2.083 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.770 1.088 -1.153 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.608 3.080 -2.467 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.856 3.056 -2.432 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.294 4.668 -0.774 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.751 3.996 -0.286 1.00 0.00 H new ATOM 261 N ARG A 19 13.590 0.181 0.363 1.00 0.00 N ATOM 262 CA ARG A 19 14.973 -0.243 0.179 1.00 0.00 C ATOM 263 C ARG A 19 15.116 -1.102 -1.073 1.00 0.00 C ATOM 264 O ARG A 19 16.164 -1.108 -1.720 1.00 0.00 O ATOM 265 CB ARG A 19 15.456 -1.022 1.404 1.00 0.00 C ATOM 266 CG ARG A 19 15.757 -0.142 2.606 1.00 0.00 C ATOM 267 CD ARG A 19 14.505 0.130 3.424 1.00 0.00 C ATOM 268 NE ARG A 19 14.815 0.409 4.823 1.00 0.00 N ATOM 269 CZ ARG A 19 15.378 -0.473 5.641 1.00 0.00 C ATOM 270 NH1 ARG A 19 15.692 -1.684 5.201 1.00 0.00 N ATOM 271 NH2 ARG A 19 15.629 -0.145 6.902 1.00 0.00 N ATOM 0 H ARG A 19 13.080 -0.340 1.077 1.00 0.00 H new ATOM 0 HA ARG A 19 15.588 0.649 0.058 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.697 -1.754 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.354 -1.579 1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.505 -0.625 3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.185 0.802 2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 19 13.969 0.977 2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 19 13.839 -0.731 3.365 1.00 0.00 H new ATOM 0 HE ARG A 19 14.587 1.332 5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 19 15.501 -1.940 4.232 1.00 0.00 H new ATOM 0 HH12 ARG A 19 16.124 -2.359 5.831 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.390 0.786 7.244 1.00 0.00 H new ATOM 0 HH22 ARG A 19 16.061 -0.823 7.529 1.00 0.00 H new ATOM 285 N THR A 20 14.055 -1.829 -1.411 1.00 0.00 N ATOM 286 CA THR A 20 14.063 -2.693 -2.584 1.00 0.00 C ATOM 287 C THR A 20 13.277 -2.070 -3.732 1.00 0.00 C ATOM 288 O THR A 20 12.314 -1.330 -3.527 1.00 0.00 O ATOM 289 CB THR A 20 13.471 -4.079 -2.265 1.00 0.00 C ATOM 290 OG1 THR A 20 12.041 -4.021 -2.301 1.00 0.00 O ATOM 291 CG2 THR A 20 13.930 -4.561 -0.897 1.00 0.00 C ATOM 0 H THR A 20 13.179 -1.836 -0.888 1.00 0.00 H new ATOM 0 HA THR A 20 15.105 -2.810 -2.882 1.00 0.00 H new ATOM 0 HB THR A 20 13.824 -4.783 -3.018 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.673 -4.906 -2.099 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.500 -5.541 -0.693 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.018 -4.632 -0.882 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.602 -3.855 -0.134 1.00 0.00 H new ATOM 299 N PRO A 21 13.694 -2.373 -4.970 1.00 0.00 N ATOM 300 CA PRO A 21 13.041 -1.853 -6.175 1.00 0.00 C ATOM 301 C PRO A 21 11.656 -2.454 -6.389 1.00 0.00 C ATOM 302 O PRO A 21 10.967 -2.120 -7.353 1.00 0.00 O ATOM 303 CB PRO A 21 13.987 -2.276 -7.301 1.00 0.00 C ATOM 304 CG PRO A 21 14.699 -3.472 -6.769 1.00 0.00 C ATOM 305 CD PRO A 21 14.835 -3.248 -5.288 1.00 0.00 C ATOM 0 HA PRO A 21 12.878 -0.777 -6.118 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.437 -2.515 -8.211 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.686 -1.478 -7.551 1.00 0.00 H new ATOM 0 HG2 PRO A 21 14.139 -4.384 -6.976 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.676 -3.585 -7.238 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.789 -4.185 -4.734 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.785 -2.776 -5.038 1.00 0.00 H new ATOM 313 N ASP A 22 11.254 -3.340 -5.484 1.00 0.00 N ATOM 314 CA ASP A 22 9.950 -3.986 -5.573 1.00 0.00 C ATOM 315 C ASP A 22 8.966 -3.362 -4.588 1.00 0.00 C ATOM 316 O ASP A 22 7.762 -3.606 -4.661 1.00 0.00 O ATOM 317 CB ASP A 22 10.080 -5.485 -5.303 1.00 0.00 C ATOM 318 CG ASP A 22 10.466 -6.266 -6.544 1.00 0.00 C ATOM 319 OD1 ASP A 22 11.116 -5.681 -7.435 1.00 0.00 O ATOM 320 OD2 ASP A 22 10.119 -7.463 -6.623 1.00 0.00 O ATOM 0 H ASP A 22 11.813 -3.627 -4.680 1.00 0.00 H new ATOM 0 HA ASP A 22 9.567 -3.839 -6.583 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.828 -5.648 -4.527 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.134 -5.865 -4.918 1.00 0.00 H new ATOM 325 N GLU A 23 9.488 -2.558 -3.668 1.00 0.00 N ATOM 326 CA GLU A 23 8.655 -1.901 -2.667 1.00 0.00 C ATOM 327 C GLU A 23 8.043 -0.620 -3.225 1.00 0.00 C ATOM 328 O GLU A 23 8.391 -0.177 -4.320 1.00 0.00 O ATOM 329 CB GLU A 23 9.477 -1.584 -1.416 1.00 0.00 C ATOM 330 CG GLU A 23 9.665 -2.776 -0.493 1.00 0.00 C ATOM 331 CD GLU A 23 10.776 -2.563 0.517 1.00 0.00 C ATOM 332 OE1 GLU A 23 10.998 -1.402 0.920 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.423 -3.558 0.905 1.00 0.00 O ATOM 0 H GLU A 23 10.483 -2.346 -3.595 1.00 0.00 H new ATOM 0 HA GLU A 23 7.847 -2.582 -2.399 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.456 -1.212 -1.719 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.988 -0.781 -0.864 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.732 -2.972 0.035 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.886 -3.661 -1.089 1.00 0.00 H new ATOM 340 N LEU A 24 7.128 -0.029 -2.464 1.00 0.00 N ATOM 341 CA LEU A 24 6.465 1.202 -2.882 1.00 0.00 C ATOM 342 C LEU A 24 6.830 2.358 -1.956 1.00 0.00 C ATOM 343 O LEU A 24 6.875 2.200 -0.736 1.00 0.00 O ATOM 344 CB LEU A 24 4.948 1.007 -2.898 1.00 0.00 C ATOM 345 CG LEU A 24 4.111 2.271 -3.104 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.004 2.605 -4.584 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.728 2.100 -2.492 1.00 0.00 C ATOM 0 H LEU A 24 6.828 -0.382 -1.555 1.00 0.00 H new ATOM 0 HA LEU A 24 6.805 1.445 -3.889 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.701 0.299 -3.689 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.651 0.548 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 24 4.609 3.100 -2.601 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.405 3.507 -4.711 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.001 2.771 -4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.529 1.777 -5.110 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.146 3.009 -2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.222 1.259 -2.966 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.824 1.910 -1.423 1.00 0.00 H new ATOM 359 N TYR A 25 7.089 3.521 -2.544 1.00 0.00 N ATOM 360 CA TYR A 25 7.451 4.704 -1.773 1.00 0.00 C ATOM 361 C TYR A 25 6.244 5.615 -1.575 1.00 0.00 C ATOM 362 O TYR A 25 5.455 5.828 -2.496 1.00 0.00 O ATOM 363 CB TYR A 25 8.575 5.471 -2.472 1.00 0.00 C ATOM 364 CG TYR A 25 8.657 6.926 -2.069 1.00 0.00 C ATOM 365 CD1 TYR A 25 7.706 7.842 -2.502 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.685 7.384 -1.254 1.00 0.00 C ATOM 367 CE1 TYR A 25 7.778 9.172 -2.136 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.764 8.712 -0.883 1.00 0.00 C ATOM 369 CZ TYR A 25 8.808 9.602 -1.327 1.00 0.00 C ATOM 370 OH TYR A 25 8.882 10.926 -0.959 1.00 0.00 O ATOM 0 H TYR A 25 7.055 3.669 -3.553 1.00 0.00 H new ATOM 0 HA TYR A 25 7.800 4.376 -0.794 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.526 4.987 -2.250 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.430 5.409 -3.550 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.897 7.509 -3.135 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.435 6.690 -0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.031 9.871 -2.482 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.570 9.052 -0.249 1.00 0.00 H new ATOM 0 HH TYR A 25 9.666 11.063 -0.387 1.00 0.00 H new ATOM 380 N PHE A 26 6.108 6.152 -0.367 1.00 0.00 N ATOM 381 CA PHE A 26 4.997 7.041 -0.046 1.00 0.00 C ATOM 382 C PHE A 26 5.435 8.126 0.933 1.00 0.00 C ATOM 383 O PHE A 26 6.555 8.103 1.440 1.00 0.00 O ATOM 384 CB PHE A 26 3.832 6.244 0.545 1.00 0.00 C ATOM 385 CG PHE A 26 4.263 5.190 1.524 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.732 3.964 1.080 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.199 5.425 2.888 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.129 2.992 1.979 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.595 4.457 3.791 1.00 0.00 C ATOM 390 CZ PHE A 26 5.060 3.238 3.336 1.00 0.00 C ATOM 0 H PHE A 26 6.753 5.987 0.406 1.00 0.00 H new ATOM 0 HA PHE A 26 4.669 7.520 -0.969 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.147 6.931 1.041 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.278 5.771 -0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.788 3.766 0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.835 6.376 3.249 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.493 2.041 1.620 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.541 4.653 4.852 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.369 2.479 4.040 1.00 0.00 H new ATOM 400 N GLU A 27 4.541 9.076 1.193 1.00 0.00 N ATOM 401 CA GLU A 27 4.836 10.171 2.110 1.00 0.00 C ATOM 402 C GLU A 27 3.822 10.213 3.250 1.00 0.00 C ATOM 403 O GLU A 27 2.721 9.675 3.135 1.00 0.00 O ATOM 404 CB GLU A 27 4.835 11.506 1.363 1.00 0.00 C ATOM 405 CG GLU A 27 6.027 11.686 0.438 1.00 0.00 C ATOM 406 CD GLU A 27 5.786 12.739 -0.626 1.00 0.00 C ATOM 407 OE1 GLU A 27 5.260 12.385 -1.702 1.00 0.00 O ATOM 408 OE2 GLU A 27 6.124 13.917 -0.383 1.00 0.00 O ATOM 0 H GLU A 27 3.608 9.109 0.782 1.00 0.00 H new ATOM 0 HA GLU A 27 5.826 10.000 2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.918 11.586 0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.823 12.319 2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.901 11.964 1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.256 10.735 -0.043 1.00 0.00 H new ATOM 415 N GLU A 28 4.203 10.856 4.349 1.00 0.00 N ATOM 416 CA GLU A 28 3.327 10.967 5.510 1.00 0.00 C ATOM 417 C GLU A 28 1.954 11.496 5.108 1.00 0.00 C ATOM 418 O GLU A 28 1.844 12.517 4.431 1.00 0.00 O ATOM 419 CB GLU A 28 3.952 11.887 6.562 1.00 0.00 C ATOM 420 CG GLU A 28 3.076 12.096 7.785 1.00 0.00 C ATOM 421 CD GLU A 28 3.719 13.004 8.815 1.00 0.00 C ATOM 422 OE1 GLU A 28 3.660 14.239 8.638 1.00 0.00 O ATOM 423 OE2 GLU A 28 4.282 12.480 9.799 1.00 0.00 O ATOM 0 H GLU A 28 5.111 11.307 4.460 1.00 0.00 H new ATOM 0 HA GLU A 28 3.203 9.971 5.935 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.908 11.468 6.877 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.163 12.855 6.107 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.122 12.523 7.475 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.860 11.130 8.242 1.00 0.00 H new ATOM 430 N GLY A 29 0.908 10.791 5.529 1.00 0.00 N ATOM 431 CA GLY A 29 -0.445 11.204 5.202 1.00 0.00 C ATOM 432 C GLY A 29 -0.806 10.916 3.759 1.00 0.00 C ATOM 433 O GLY A 29 -1.168 11.823 3.009 1.00 0.00 O ATOM 0 H GLY A 29 0.973 9.942 6.090 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.147 10.690 5.858 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.552 12.272 5.394 1.00 0.00 H new ATOM 437 N ASP A 30 -0.707 9.650 3.367 1.00 0.00 N ATOM 438 CA ASP A 30 -1.025 9.245 2.003 1.00 0.00 C ATOM 439 C ASP A 30 -1.989 8.063 1.998 1.00 0.00 C ATOM 440 O ASP A 30 -1.790 7.085 2.719 1.00 0.00 O ATOM 441 CB ASP A 30 0.252 8.881 1.245 1.00 0.00 C ATOM 442 CG ASP A 30 0.872 10.075 0.547 1.00 0.00 C ATOM 443 OD1 ASP A 30 1.492 10.911 1.238 1.00 0.00 O ATOM 444 OD2 ASP A 30 0.737 10.175 -0.691 1.00 0.00 O ATOM 0 H ASP A 30 -0.409 8.887 3.975 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.507 10.086 1.504 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.975 8.455 1.941 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.026 8.110 0.508 1.00 0.00 H new ATOM 449 N ILE A 31 -3.034 8.160 1.183 1.00 0.00 N ATOM 450 CA ILE A 31 -4.028 7.099 1.085 1.00 0.00 C ATOM 451 C ILE A 31 -3.475 5.896 0.327 1.00 0.00 C ATOM 452 O ILE A 31 -3.081 6.009 -0.834 1.00 0.00 O ATOM 453 CB ILE A 31 -5.308 7.589 0.384 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.739 8.944 0.950 1.00 0.00 C ATOM 455 CG2 ILE A 31 -6.423 6.566 0.539 1.00 0.00 C ATOM 456 CD1 ILE A 31 -5.909 8.944 2.453 1.00 0.00 C ATOM 0 H ILE A 31 -3.214 8.963 0.581 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.274 6.802 2.105 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.098 7.710 -0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.998 9.695 0.676 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.680 9.240 0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -7.321 6.928 0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.114 5.621 0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.634 6.416 1.598 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.215 9.936 2.785 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.671 8.217 2.733 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.963 8.679 2.926 1.00 0.00 H new ATOM 468 N ILE A 32 -3.451 4.746 0.991 1.00 0.00 N ATOM 469 CA ILE A 32 -2.950 3.521 0.379 1.00 0.00 C ATOM 470 C ILE A 32 -4.036 2.452 0.320 1.00 0.00 C ATOM 471 O ILE A 32 -4.850 2.327 1.235 1.00 0.00 O ATOM 472 CB ILE A 32 -1.737 2.964 1.147 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.695 4.062 1.365 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.128 1.790 0.395 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.447 3.642 2.263 1.00 0.00 C ATOM 0 H ILE A 32 -3.772 4.636 1.953 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.641 3.777 -0.634 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.074 2.611 2.122 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.293 4.367 0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.184 4.935 1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.272 1.407 0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.873 1.001 0.287 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.803 2.119 -0.592 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.147 4.470 2.373 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.057 3.365 3.242 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.961 2.788 1.822 1.00 0.00 H new ATOM 487 N TYR A 33 -4.041 1.682 -0.762 1.00 0.00 N ATOM 488 CA TYR A 33 -5.027 0.622 -0.942 1.00 0.00 C ATOM 489 C TYR A 33 -4.403 -0.749 -0.700 1.00 0.00 C ATOM 490 O TYR A 33 -3.674 -1.268 -1.545 1.00 0.00 O ATOM 491 CB TYR A 33 -5.622 0.684 -2.349 1.00 0.00 C ATOM 492 CG TYR A 33 -6.868 1.535 -2.443 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.783 2.915 -2.580 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.132 0.958 -2.396 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.919 3.695 -2.666 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.273 1.731 -2.482 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.162 3.099 -2.616 1.00 0.00 C ATOM 498 OH TYR A 33 -10.296 3.873 -2.702 1.00 0.00 O ATOM 0 H TYR A 33 -3.374 1.772 -1.528 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.823 0.772 -0.212 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.871 1.077 -3.035 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.857 -0.328 -2.680 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.812 3.386 -2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.223 -0.113 -2.290 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.835 4.766 -2.772 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.247 1.267 -2.445 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.089 3.299 -2.652 1.00 0.00 H new ATOM 508 N ILE A 34 -4.697 -1.329 0.458 1.00 0.00 N ATOM 509 CA ILE A 34 -4.167 -2.641 0.811 1.00 0.00 C ATOM 510 C ILE A 34 -5.189 -3.739 0.535 1.00 0.00 C ATOM 511 O ILE A 34 -6.169 -3.888 1.265 1.00 0.00 O ATOM 512 CB ILE A 34 -3.753 -2.701 2.293 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.791 -1.558 2.623 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.116 -4.045 2.611 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.527 -1.573 1.793 1.00 0.00 C ATOM 0 H ILE A 34 -5.299 -0.912 1.168 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.286 -2.803 0.190 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.645 -2.589 2.909 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.303 -0.608 2.472 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.524 -1.612 3.678 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.829 -4.072 3.662 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.831 -4.843 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.231 -4.185 1.990 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.893 -0.735 2.081 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.992 -2.508 1.962 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.784 -1.488 0.737 1.00 0.00 H new ATOM 527 N THR A 35 -4.953 -4.507 -0.524 1.00 0.00 N ATOM 528 CA THR A 35 -5.851 -5.592 -0.896 1.00 0.00 C ATOM 529 C THR A 35 -5.231 -6.950 -0.589 1.00 0.00 C ATOM 530 O THR A 35 -5.931 -7.895 -0.225 1.00 0.00 O ATOM 531 CB THR A 35 -6.214 -5.533 -2.392 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.033 -5.676 -3.189 1.00 0.00 O ATOM 533 CG2 THR A 35 -6.903 -4.220 -2.730 1.00 0.00 C ATOM 0 H THR A 35 -4.147 -4.397 -1.139 1.00 0.00 H new ATOM 0 HA THR A 35 -6.758 -5.468 -0.304 1.00 0.00 H new ATOM 0 HB THR A 35 -6.900 -6.352 -2.609 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.273 -5.639 -4.139 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.150 -4.201 -3.792 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.817 -4.127 -2.143 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.237 -3.389 -2.498 1.00 0.00 H new ATOM 541 N ASP A 36 -3.914 -7.041 -0.737 1.00 0.00 N ATOM 542 CA ASP A 36 -3.198 -8.284 -0.473 1.00 0.00 C ATOM 543 C ASP A 36 -2.533 -8.247 0.899 1.00 0.00 C ATOM 544 O ASP A 36 -1.556 -7.528 1.107 1.00 0.00 O ATOM 545 CB ASP A 36 -2.147 -8.532 -1.556 1.00 0.00 C ATOM 546 CG ASP A 36 -2.648 -8.173 -2.942 1.00 0.00 C ATOM 547 OD1 ASP A 36 -3.745 -8.639 -3.315 1.00 0.00 O ATOM 548 OD2 ASP A 36 -1.943 -7.426 -3.653 1.00 0.00 O ATOM 0 H ASP A 36 -3.320 -6.268 -1.039 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.920 -9.100 -0.485 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.254 -7.948 -1.333 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.853 -9.582 -1.540 1.00 0.00 H new ATOM 553 N MET A 37 -3.070 -9.026 1.832 1.00 0.00 N ATOM 554 CA MET A 37 -2.527 -9.082 3.185 1.00 0.00 C ATOM 555 C MET A 37 -1.995 -10.477 3.500 1.00 0.00 C ATOM 556 O MET A 37 -2.178 -10.987 4.605 1.00 0.00 O ATOM 557 CB MET A 37 -3.600 -8.691 4.204 1.00 0.00 C ATOM 558 CG MET A 37 -3.906 -7.203 4.223 1.00 0.00 C ATOM 559 SD MET A 37 -5.424 -6.817 5.117 1.00 0.00 S ATOM 560 CE MET A 37 -5.371 -5.027 5.117 1.00 0.00 C ATOM 0 H MET A 37 -3.880 -9.627 1.677 1.00 0.00 H new ATOM 0 HA MET A 37 -1.700 -8.374 3.248 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.516 -9.239 3.983 1.00 0.00 H new ATOM 0 HB3 MET A 37 -3.275 -9.000 5.198 1.00 0.00 H new ATOM 0 HG2 MET A 37 -3.073 -6.671 4.682 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.990 -6.840 3.199 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.869 -4.648 6.010 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.333 -4.694 5.111 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.879 -4.648 4.230 1.00 0.00 H new ATOM 570 N SER A 38 -1.335 -11.088 2.521 1.00 0.00 N ATOM 571 CA SER A 38 -0.779 -12.425 2.693 1.00 0.00 C ATOM 572 C SER A 38 0.376 -12.409 3.689 1.00 0.00 C ATOM 573 O SER A 38 0.574 -13.363 4.442 1.00 0.00 O ATOM 574 CB SER A 38 -0.301 -12.978 1.349 1.00 0.00 C ATOM 575 OG SER A 38 -1.356 -13.625 0.659 1.00 0.00 O ATOM 0 H SER A 38 -1.172 -10.679 1.601 1.00 0.00 H new ATOM 0 HA SER A 38 -1.565 -13.071 3.085 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.093 -12.166 0.738 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.516 -13.681 1.511 1.00 0.00 H new ATOM 0 HG SER A 38 -1.025 -13.968 -0.197 1.00 0.00 H new ATOM 581 N ASP A 39 1.136 -11.320 3.687 1.00 0.00 N ATOM 582 CA ASP A 39 2.272 -11.178 4.591 1.00 0.00 C ATOM 583 C ASP A 39 2.109 -9.949 5.479 1.00 0.00 C ATOM 584 O ASP A 39 2.432 -8.831 5.077 1.00 0.00 O ATOM 585 CB ASP A 39 3.574 -11.078 3.795 1.00 0.00 C ATOM 586 CG ASP A 39 4.096 -12.435 3.366 1.00 0.00 C ATOM 587 OD1 ASP A 39 3.520 -13.021 2.425 1.00 0.00 O ATOM 588 OD2 ASP A 39 5.079 -12.913 3.971 1.00 0.00 O ATOM 0 H ASP A 39 0.986 -10.522 3.069 1.00 0.00 H new ATOM 0 HA ASP A 39 2.311 -12.062 5.228 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.410 -10.459 2.913 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.329 -10.576 4.400 1.00 0.00 H new ATOM 593 N THR A 40 1.604 -10.163 6.690 1.00 0.00 N ATOM 594 CA THR A 40 1.395 -9.074 7.635 1.00 0.00 C ATOM 595 C THR A 40 2.612 -8.157 7.695 1.00 0.00 C ATOM 596 O THR A 40 2.490 -6.966 7.977 1.00 0.00 O ATOM 597 CB THR A 40 1.098 -9.606 9.050 1.00 0.00 C ATOM 598 OG1 THR A 40 0.525 -8.568 9.854 1.00 0.00 O ATOM 599 CG2 THR A 40 2.366 -10.124 9.711 1.00 0.00 C ATOM 0 H THR A 40 1.332 -11.082 7.039 1.00 0.00 H new ATOM 0 HA THR A 40 0.534 -8.509 7.279 1.00 0.00 H new ATOM 0 HB THR A 40 0.390 -10.430 8.963 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.338 -8.915 10.751 1.00 0.00 H new ATOM 0 HG21 THR A 40 2.131 -10.494 10.709 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.784 -10.934 9.113 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.094 -9.316 9.786 1.00 0.00 H new ATOM 607 N ASN A 41 3.785 -8.721 7.427 1.00 0.00 N ATOM 608 CA ASN A 41 5.025 -7.953 7.450 1.00 0.00 C ATOM 609 C ASN A 41 5.159 -7.099 6.193 1.00 0.00 C ATOM 610 O ASN A 41 5.480 -5.912 6.268 1.00 0.00 O ATOM 611 CB ASN A 41 6.228 -8.891 7.574 1.00 0.00 C ATOM 612 CG ASN A 41 6.079 -9.873 8.719 1.00 0.00 C ATOM 613 OD1 ASN A 41 6.424 -9.569 9.861 1.00 0.00 O ATOM 614 ND2 ASN A 41 5.565 -11.059 8.418 1.00 0.00 N ATOM 0 H ASN A 41 3.903 -9.706 7.192 1.00 0.00 H new ATOM 0 HA ASN A 41 4.998 -7.292 8.316 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.354 -9.441 6.641 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.132 -8.300 7.721 1.00 0.00 H new ATOM 0 HD21 ASN A 41 5.442 -11.762 9.147 1.00 0.00 H new ATOM 0 HD22 ASN A 41 5.293 -11.268 7.457 1.00 0.00 H new ATOM 621 N TRP A 42 4.912 -7.709 5.040 1.00 0.00 N ATOM 622 CA TRP A 42 5.004 -7.005 3.767 1.00 0.00 C ATOM 623 C TRP A 42 3.683 -7.074 3.009 1.00 0.00 C ATOM 624 O TRP A 42 3.316 -8.122 2.477 1.00 0.00 O ATOM 625 CB TRP A 42 6.127 -7.596 2.913 1.00 0.00 C ATOM 626 CG TRP A 42 7.489 -7.102 3.298 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.518 -7.845 3.802 1.00 0.00 C ATOM 628 CD2 TRP A 42 7.968 -5.756 3.212 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.608 -7.041 4.034 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.297 -5.755 3.680 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.405 -4.551 2.783 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.067 -4.597 3.731 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.171 -3.402 2.835 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.490 -3.431 3.305 1.00 0.00 C ATOM 0 H TRP A 42 4.646 -8.691 4.960 1.00 0.00 H new ATOM 0 HA TRP A 42 5.228 -5.959 3.975 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.105 -8.682 2.998 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.943 -7.354 1.866 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.481 -8.908 3.990 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.504 -7.352 4.409 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.389 -4.518 2.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.084 -4.617 4.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.745 -2.465 2.507 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.063 -2.516 3.332 1.00 0.00 H new ATOM 645 N TRP A 43 2.973 -5.953 2.963 1.00 0.00 N ATOM 646 CA TRP A 43 1.692 -5.887 2.270 1.00 0.00 C ATOM 647 C TRP A 43 1.880 -5.465 0.817 1.00 0.00 C ATOM 648 O TRP A 43 2.945 -4.982 0.433 1.00 0.00 O ATOM 649 CB TRP A 43 0.753 -4.910 2.980 1.00 0.00 C ATOM 650 CG TRP A 43 0.117 -5.484 4.210 1.00 0.00 C ATOM 651 CD1 TRP A 43 -0.022 -6.807 4.519 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.467 -4.753 5.293 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.657 -6.942 5.730 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.940 -5.697 6.226 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.634 -3.393 5.568 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.569 -5.323 7.410 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.259 -3.023 6.743 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.720 -3.985 7.653 1.00 0.00 C ATOM 0 H TRP A 43 3.263 -5.077 3.398 1.00 0.00 H new ATOM 0 HA TRP A 43 1.248 -6.882 2.286 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.311 -4.014 3.253 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.029 -4.600 2.287 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.317 -7.626 3.902 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.881 -7.826 6.186 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.281 -2.645 4.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.925 -6.063 8.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.395 -1.975 6.965 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.204 -3.664 8.564 1.00 0.00 H new ATOM 669 N LYS A 44 0.840 -5.651 0.011 1.00 0.00 N ATOM 670 CA LYS A 44 0.890 -5.289 -1.400 1.00 0.00 C ATOM 671 C LYS A 44 -0.317 -4.440 -1.787 1.00 0.00 C ATOM 672 O LYS A 44 -1.444 -4.932 -1.834 1.00 0.00 O ATOM 673 CB LYS A 44 0.942 -6.547 -2.269 1.00 0.00 C ATOM 674 CG LYS A 44 1.706 -6.358 -3.568 1.00 0.00 C ATOM 675 CD LYS A 44 0.837 -5.722 -4.640 1.00 0.00 C ATOM 676 CE LYS A 44 1.546 -5.686 -5.984 1.00 0.00 C ATOM 677 NZ LYS A 44 1.283 -6.914 -6.784 1.00 0.00 N ATOM 0 H LYS A 44 -0.049 -6.051 0.312 1.00 0.00 H new ATOM 0 HA LYS A 44 1.793 -4.702 -1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.404 -7.353 -1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.076 -6.862 -2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.580 -5.732 -3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.071 -7.323 -3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.094 -6.281 -4.734 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.572 -4.708 -4.340 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.218 -4.811 -6.544 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.619 -5.579 -5.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.784 -6.850 -7.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.619 -7.748 -6.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.261 -7.003 -6.957 1.00 0.00 H new ATOM 691 N GLY A 45 -0.073 -3.163 -2.064 1.00 0.00 N ATOM 692 CA GLY A 45 -1.150 -2.268 -2.445 1.00 0.00 C ATOM 693 C GLY A 45 -0.694 -1.188 -3.406 1.00 0.00 C ATOM 694 O GLY A 45 0.422 -1.238 -3.924 1.00 0.00 O ATOM 0 H GLY A 45 0.851 -2.732 -2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.952 -2.845 -2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.565 -1.803 -1.551 1.00 0.00 H new ATOM 698 N THR A 46 -1.560 -0.209 -3.649 1.00 0.00 N ATOM 699 CA THR A 46 -1.242 0.885 -4.557 1.00 0.00 C ATOM 700 C THR A 46 -1.616 2.232 -3.948 1.00 0.00 C ATOM 701 O THR A 46 -2.724 2.408 -3.442 1.00 0.00 O ATOM 702 CB THR A 46 -1.968 0.725 -5.906 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.233 -0.163 -6.755 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.134 2.072 -6.594 1.00 0.00 C ATOM 0 H THR A 46 -2.488 -0.152 -3.229 1.00 0.00 H new ATOM 0 HA THR A 46 -0.166 0.852 -4.726 1.00 0.00 H new ATOM 0 HB THR A 46 -2.957 0.308 -5.715 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.418 0.283 -7.068 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.649 1.934 -7.545 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.719 2.736 -5.957 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.153 2.512 -6.773 1.00 0.00 H new ATOM 712 N SER A 47 -0.685 3.179 -4.001 1.00 0.00 N ATOM 713 CA SER A 47 -0.917 4.510 -3.451 1.00 0.00 C ATOM 714 C SER A 47 -0.862 5.568 -4.548 1.00 0.00 C ATOM 715 O SER A 47 -1.894 6.066 -4.999 1.00 0.00 O ATOM 716 CB SER A 47 0.119 4.826 -2.370 1.00 0.00 C ATOM 717 OG SER A 47 -0.050 6.141 -1.871 1.00 0.00 O ATOM 0 H SER A 47 0.236 3.050 -4.419 1.00 0.00 H new ATOM 0 HA SER A 47 -1.912 4.524 -3.006 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.028 4.109 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.123 4.716 -2.780 1.00 0.00 H new ATOM 0 HG SER A 47 -0.952 6.237 -1.501 1.00 0.00 H new ATOM 723 N LYS A 48 0.350 5.907 -4.975 1.00 0.00 N ATOM 724 CA LYS A 48 0.542 6.905 -6.020 1.00 0.00 C ATOM 725 C LYS A 48 0.783 6.238 -7.371 1.00 0.00 C ATOM 726 O LYS A 48 1.899 5.819 -7.676 1.00 0.00 O ATOM 727 CB LYS A 48 1.720 7.818 -5.672 1.00 0.00 C ATOM 728 CG LYS A 48 1.409 8.821 -4.575 1.00 0.00 C ATOM 729 CD LYS A 48 0.634 10.012 -5.112 1.00 0.00 C ATOM 730 CE LYS A 48 0.339 11.025 -4.016 1.00 0.00 C ATOM 731 NZ LYS A 48 -0.709 11.999 -4.429 1.00 0.00 N ATOM 0 H LYS A 48 1.214 5.505 -4.613 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.366 7.504 -6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.566 7.204 -5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.029 8.356 -6.568 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.832 8.334 -3.789 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.338 9.165 -4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.205 10.491 -5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.302 9.669 -5.554 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.015 10.502 -3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.253 11.561 -3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.881 12.672 -3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.389 12.516 -5.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.589 11.490 -4.648 1.00 0.00 H new ATOM 745 N GLY A 49 -0.270 6.146 -8.177 1.00 0.00 N ATOM 746 CA GLY A 49 -0.151 5.531 -9.486 1.00 0.00 C ATOM 747 C GLY A 49 0.938 4.477 -9.534 1.00 0.00 C ATOM 748 O GLY A 49 1.678 4.384 -10.513 1.00 0.00 O ATOM 0 H GLY A 49 -1.204 6.486 -7.947 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.104 5.077 -9.759 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.060 6.301 -10.228 1.00 0.00 H new ATOM 752 N ARG A 50 1.037 3.682 -8.474 1.00 0.00 N ATOM 753 CA ARG A 50 2.045 2.631 -8.398 1.00 0.00 C ATOM 754 C ARG A 50 1.519 1.428 -7.622 1.00 0.00 C ATOM 755 O ARG A 50 0.528 1.527 -6.897 1.00 0.00 O ATOM 756 CB ARG A 50 3.317 3.163 -7.735 1.00 0.00 C ATOM 757 CG ARG A 50 4.115 4.108 -8.619 1.00 0.00 C ATOM 758 CD ARG A 50 4.967 5.058 -7.792 1.00 0.00 C ATOM 759 NE ARG A 50 6.186 5.452 -8.493 1.00 0.00 N ATOM 760 CZ ARG A 50 7.087 6.287 -7.988 1.00 0.00 C ATOM 761 NH1 ARG A 50 6.908 6.812 -6.784 1.00 0.00 N ATOM 762 NH2 ARG A 50 8.172 6.597 -8.687 1.00 0.00 N ATOM 0 H ARG A 50 0.431 3.745 -7.656 1.00 0.00 H new ATOM 0 HA ARG A 50 2.279 2.312 -9.414 1.00 0.00 H new ATOM 0 HB2 ARG A 50 3.048 3.681 -6.814 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.949 2.321 -7.454 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.755 3.531 -9.286 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.434 4.682 -9.248 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.386 5.947 -7.548 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.230 4.581 -6.848 1.00 0.00 H new ATOM 0 HE ARG A 50 6.355 5.065 -9.421 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.077 6.575 -6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 50 7.602 7.453 -6.399 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.315 6.194 -9.613 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.863 7.238 -8.298 1.00 0.00 H new ATOM 776 N THR A 51 2.189 0.290 -7.779 1.00 0.00 N ATOM 777 CA THR A 51 1.789 -0.933 -7.095 1.00 0.00 C ATOM 778 C THR A 51 3.005 -1.734 -6.643 1.00 0.00 C ATOM 779 O THR A 51 3.695 -2.345 -7.457 1.00 0.00 O ATOM 780 CB THR A 51 0.911 -1.820 -7.998 1.00 0.00 C ATOM 781 OG1 THR A 51 0.042 -1.004 -8.790 1.00 0.00 O ATOM 782 CG2 THR A 51 0.085 -2.790 -7.165 1.00 0.00 C ATOM 0 H THR A 51 3.011 0.191 -8.374 1.00 0.00 H new ATOM 0 HA THR A 51 1.211 -0.632 -6.221 1.00 0.00 H new ATOM 0 HB THR A 51 1.566 -2.395 -8.653 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.789 -0.837 -8.298 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.527 -3.406 -7.824 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.750 -3.430 -6.585 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.561 -2.230 -6.489 1.00 0.00 H new ATOM 790 N GLY A 52 3.261 -1.726 -5.338 1.00 0.00 N ATOM 791 CA GLY A 52 4.395 -2.456 -4.801 1.00 0.00 C ATOM 792 C GLY A 52 4.195 -2.851 -3.351 1.00 0.00 C ATOM 793 O GLY A 52 3.106 -2.687 -2.799 1.00 0.00 O ATOM 0 H GLY A 52 2.704 -1.228 -4.644 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.563 -3.352 -5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.292 -1.843 -4.887 1.00 0.00 H new ATOM 797 N LEU A 53 5.247 -3.376 -2.733 1.00 0.00 N ATOM 798 CA LEU A 53 5.183 -3.798 -1.338 1.00 0.00 C ATOM 799 C LEU A 53 5.159 -2.592 -0.404 1.00 0.00 C ATOM 800 O LEU A 53 5.789 -1.570 -0.679 1.00 0.00 O ATOM 801 CB LEU A 53 6.375 -4.695 -1.000 1.00 0.00 C ATOM 802 CG LEU A 53 6.280 -6.145 -1.478 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.436 -6.965 -0.928 1.00 0.00 C ATOM 804 CD2 LEU A 53 4.948 -6.756 -1.067 1.00 0.00 C ATOM 0 H LEU A 53 6.155 -3.520 -3.176 1.00 0.00 H new ATOM 0 HA LEU A 53 4.261 -4.362 -1.197 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.273 -4.250 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.507 -4.698 0.082 1.00 0.00 H new ATOM 0 HG LEU A 53 6.341 -6.153 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.352 -7.994 -1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.379 -6.541 -1.272 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.407 -6.950 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.898 -7.788 -1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.858 -6.735 0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.133 -6.184 -1.510 1.00 0.00 H new ATOM 816 N ILE A 54 4.432 -2.719 0.700 1.00 0.00 N ATOM 817 CA ILE A 54 4.330 -1.641 1.676 1.00 0.00 C ATOM 818 C ILE A 54 4.457 -2.173 3.099 1.00 0.00 C ATOM 819 O ILE A 54 3.863 -3.187 3.464 1.00 0.00 O ATOM 820 CB ILE A 54 2.996 -0.883 1.540 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.682 -0.620 0.066 1.00 0.00 C ATOM 822 CG2 ILE A 54 3.048 0.424 2.318 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.228 -0.294 -0.193 1.00 0.00 C ATOM 0 H ILE A 54 3.904 -3.558 0.942 1.00 0.00 H new ATOM 0 HA ILE A 54 5.151 -0.954 1.474 1.00 0.00 H new ATOM 0 HB ILE A 54 2.200 -1.500 1.957 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.300 0.206 -0.287 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.959 -1.497 -0.518 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.098 0.948 2.212 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.231 0.213 3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.852 1.048 1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.078 -0.119 -1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.605 -1.129 0.129 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.951 0.601 0.364 1.00 0.00 H new ATOM 835 N PRO A 55 5.249 -1.472 3.924 1.00 0.00 N ATOM 836 CA PRO A 55 5.471 -1.854 5.322 1.00 0.00 C ATOM 837 C PRO A 55 4.229 -1.651 6.183 1.00 0.00 C ATOM 838 O PRO A 55 3.705 -0.541 6.280 1.00 0.00 O ATOM 839 CB PRO A 55 6.593 -0.916 5.773 1.00 0.00 C ATOM 840 CG PRO A 55 6.476 0.271 4.879 1.00 0.00 C ATOM 841 CD PRO A 55 5.989 -0.253 3.557 1.00 0.00 C ATOM 0 HA PRO A 55 5.716 -2.912 5.421 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.478 -0.636 6.820 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.569 -1.391 5.675 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.779 1.002 5.290 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.437 0.773 4.770 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.348 0.469 3.050 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.817 -0.473 2.883 1.00 0.00 H new ATOM 849 N SER A 56 3.763 -2.729 6.806 1.00 0.00 N ATOM 850 CA SER A 56 2.580 -2.668 7.656 1.00 0.00 C ATOM 851 C SER A 56 2.909 -2.026 9.000 1.00 0.00 C ATOM 852 O SER A 56 2.052 -1.923 9.877 1.00 0.00 O ATOM 853 CB SER A 56 2.011 -4.072 7.874 1.00 0.00 C ATOM 854 OG SER A 56 2.584 -4.683 9.017 1.00 0.00 O ATOM 0 H SER A 56 4.187 -3.654 6.738 1.00 0.00 H new ATOM 0 HA SER A 56 1.833 -2.054 7.154 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.929 -4.015 7.992 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.203 -4.686 6.994 1.00 0.00 H new ATOM 0 HG SER A 56 2.366 -5.638 9.021 1.00 0.00 H new ATOM 860 N ASN A 57 4.157 -1.597 9.154 1.00 0.00 N ATOM 861 CA ASN A 57 4.602 -0.965 10.391 1.00 0.00 C ATOM 862 C ASN A 57 4.512 0.554 10.289 1.00 0.00 C ATOM 863 O ASN A 57 4.428 1.251 11.300 1.00 0.00 O ATOM 864 CB ASN A 57 6.038 -1.383 10.714 1.00 0.00 C ATOM 865 CG ASN A 57 6.102 -2.690 11.480 1.00 0.00 C ATOM 866 OD1 ASN A 57 5.401 -2.873 12.476 1.00 0.00 O ATOM 867 ND2 ASN A 57 6.945 -3.606 11.018 1.00 0.00 N ATOM 0 H ASN A 57 4.879 -1.675 8.437 1.00 0.00 H new ATOM 0 HA ASN A 57 3.945 -1.296 11.196 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.602 -1.481 9.787 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.519 -0.599 11.299 1.00 0.00 H new ATOM 0 HD21 ASN A 57 7.031 -4.505 11.492 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.506 -3.411 10.189 1.00 0.00 H new ATOM 874 N TYR A 58 4.531 1.061 9.061 1.00 0.00 N ATOM 875 CA TYR A 58 4.455 2.498 8.826 1.00 0.00 C ATOM 876 C TYR A 58 3.005 2.947 8.667 1.00 0.00 C ATOM 877 O TYR A 58 2.647 4.068 9.028 1.00 0.00 O ATOM 878 CB TYR A 58 5.257 2.875 7.579 1.00 0.00 C ATOM 879 CG TYR A 58 6.710 3.181 7.864 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.647 2.162 7.973 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.145 4.491 8.023 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.975 2.437 8.234 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.472 4.776 8.283 1.00 0.00 C ATOM 884 CZ TYR A 58 9.383 3.746 8.388 1.00 0.00 C ATOM 885 OH TYR A 58 10.705 4.024 8.646 1.00 0.00 O ATOM 0 H TYR A 58 4.598 0.498 8.213 1.00 0.00 H new ATOM 0 HA TYR A 58 4.881 3.006 9.691 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.201 2.058 6.860 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.796 3.744 7.110 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.332 1.136 7.852 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.434 5.300 7.942 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.690 1.632 8.317 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.794 5.800 8.403 1.00 0.00 H new ATOM 0 HH TYR A 58 10.826 4.993 8.726 1.00 0.00 H new ATOM 895 N VAL A 59 2.175 2.062 8.124 1.00 0.00 N ATOM 896 CA VAL A 59 0.763 2.365 7.918 1.00 0.00 C ATOM 897 C VAL A 59 -0.103 1.697 8.979 1.00 0.00 C ATOM 898 O VAL A 59 0.359 0.823 9.712 1.00 0.00 O ATOM 899 CB VAL A 59 0.289 1.912 6.524 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.225 2.436 5.445 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.189 0.396 6.463 1.00 0.00 C ATOM 0 H VAL A 59 2.455 1.130 7.819 1.00 0.00 H new ATOM 0 HA VAL A 59 0.657 3.447 7.996 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.703 2.327 6.344 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.874 2.106 4.467 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.242 3.525 5.476 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.231 2.053 5.618 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.147 0.093 5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.167 -0.042 6.664 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.525 0.048 7.210 1.00 0.00 H new ATOM 911 N ALA A 60 -1.362 2.114 9.056 1.00 0.00 N ATOM 912 CA ALA A 60 -2.295 1.554 10.027 1.00 0.00 C ATOM 913 C ALA A 60 -3.737 1.709 9.555 1.00 0.00 C ATOM 914 O ALA A 60 -4.097 2.720 8.953 1.00 0.00 O ATOM 915 CB ALA A 60 -2.107 2.217 11.383 1.00 0.00 C ATOM 0 H ALA A 60 -1.760 2.838 8.458 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.084 0.489 10.124 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.810 1.789 12.098 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.088 2.050 11.732 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.288 3.288 11.293 1.00 0.00 H new ATOM 921 N GLU A 61 -4.557 0.700 9.833 1.00 0.00 N ATOM 922 CA GLU A 61 -5.959 0.725 9.435 1.00 0.00 C ATOM 923 C GLU A 61 -6.610 2.050 9.819 1.00 0.00 C ATOM 924 O GLU A 61 -6.892 2.298 10.991 1.00 0.00 O ATOM 925 CB GLU A 61 -6.717 -0.435 10.084 1.00 0.00 C ATOM 926 CG GLU A 61 -8.163 -0.547 9.631 1.00 0.00 C ATOM 927 CD GLU A 61 -9.045 -1.233 10.656 1.00 0.00 C ATOM 928 OE1 GLU A 61 -8.958 -0.871 11.848 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.820 -2.131 10.267 1.00 0.00 O ATOM 0 H GLU A 61 -4.275 -0.144 10.332 1.00 0.00 H new ATOM 0 HA GLU A 61 -6.004 0.618 8.351 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.201 -1.368 9.857 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.693 -0.313 11.167 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.555 0.450 9.430 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.204 -1.101 8.693 1.00 0.00 H new ATOM 936 N GLN A 62 -6.845 2.898 8.822 1.00 0.00 N ATOM 937 CA GLN A 62 -7.461 4.199 9.056 1.00 0.00 C ATOM 938 C GLN A 62 -8.662 4.073 9.988 1.00 0.00 C ATOM 939 O GLN A 62 -9.652 3.421 9.656 1.00 0.00 O ATOM 940 CB GLN A 62 -7.893 4.828 7.730 1.00 0.00 C ATOM 941 CG GLN A 62 -6.805 5.657 7.067 1.00 0.00 C ATOM 942 CD GLN A 62 -6.573 6.982 7.767 1.00 0.00 C ATOM 943 OE1 GLN A 62 -5.916 7.041 8.806 1.00 0.00 O ATOM 944 NE2 GLN A 62 -7.113 8.054 7.199 1.00 0.00 N ATOM 0 H GLN A 62 -6.618 2.708 7.846 1.00 0.00 H new ATOM 0 HA GLN A 62 -6.721 4.843 9.532 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -8.203 4.038 7.047 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.764 5.459 7.904 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -5.875 5.088 7.057 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -7.077 5.842 6.028 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -7.650 7.959 6.337 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -6.990 8.973 7.624 1.00 0.00 H new ATOM 953 N SER A 63 -8.567 4.701 11.156 1.00 0.00 N ATOM 954 CA SER A 63 -9.643 4.655 12.138 1.00 0.00 C ATOM 955 C SER A 63 -10.958 5.126 11.524 1.00 0.00 C ATOM 956 O SER A 63 -10.998 6.120 10.800 1.00 0.00 O ATOM 957 CB SER A 63 -9.294 5.521 13.349 1.00 0.00 C ATOM 958 OG SER A 63 -8.051 5.136 13.910 1.00 0.00 O ATOM 0 H SER A 63 -7.756 5.248 11.445 1.00 0.00 H new ATOM 0 HA SER A 63 -9.762 3.621 12.462 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.253 6.569 13.051 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.078 5.434 14.101 1.00 0.00 H new ATOM 0 HG SER A 63 -7.850 5.706 14.682 1.00 0.00 H new ATOM 964 N GLY A 64 -12.035 4.403 11.819 1.00 0.00 N ATOM 965 CA GLY A 64 -13.337 4.762 11.289 1.00 0.00 C ATOM 966 C GLY A 64 -14.249 3.561 11.130 1.00 0.00 C ATOM 967 O GLY A 64 -14.453 3.051 10.028 1.00 0.00 O ATOM 0 H GLY A 64 -12.028 3.576 12.415 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -13.809 5.487 11.952 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -13.211 5.249 10.322 1.00 0.00 H new ATOM 971 N PRO A 65 -14.814 3.090 12.252 1.00 0.00 N ATOM 972 CA PRO A 65 -15.717 1.935 12.258 1.00 0.00 C ATOM 973 C PRO A 65 -17.056 2.242 11.596 1.00 0.00 C ATOM 974 O PRO A 65 -17.771 1.336 11.170 1.00 0.00 O ATOM 975 CB PRO A 65 -15.912 1.646 13.749 1.00 0.00 C ATOM 976 CG PRO A 65 -15.661 2.950 14.424 1.00 0.00 C ATOM 977 CD PRO A 65 -14.615 3.648 13.600 1.00 0.00 C ATOM 0 HA PRO A 65 -15.308 1.095 11.696 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -16.919 1.282 13.953 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -15.219 0.880 14.098 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -16.574 3.543 14.479 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -15.316 2.800 15.447 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -14.750 4.730 13.611 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -13.610 3.449 13.973 1.00 0.00 H new ATOM 985 N SER A 66 -17.389 3.527 11.513 1.00 0.00 N ATOM 986 CA SER A 66 -18.644 3.953 10.905 1.00 0.00 C ATOM 987 C SER A 66 -18.929 3.160 9.633 1.00 0.00 C ATOM 988 O SER A 66 -18.022 2.585 9.031 1.00 0.00 O ATOM 989 CB SER A 66 -18.599 5.449 10.587 1.00 0.00 C ATOM 990 OG SER A 66 -18.361 6.212 11.757 1.00 0.00 O ATOM 0 H SER A 66 -16.807 4.290 11.859 1.00 0.00 H new ATOM 0 HA SER A 66 -19.447 3.764 11.618 1.00 0.00 H new ATOM 0 HB2 SER A 66 -17.815 5.645 9.855 1.00 0.00 H new ATOM 0 HB3 SER A 66 -19.542 5.756 10.134 1.00 0.00 H new ATOM 0 HG SER A 66 -18.335 7.164 11.527 1.00 0.00 H new ATOM 996 N SER A 67 -20.195 3.133 9.231 1.00 0.00 N ATOM 997 CA SER A 67 -20.602 2.407 8.034 1.00 0.00 C ATOM 998 C SER A 67 -21.475 3.282 7.139 1.00 0.00 C ATOM 999 O SER A 67 -22.658 3.482 7.410 1.00 0.00 O ATOM 1000 CB SER A 67 -21.359 1.134 8.416 1.00 0.00 C ATOM 1001 OG SER A 67 -20.472 0.038 8.564 1.00 0.00 O ATOM 0 H SER A 67 -20.957 3.606 9.717 1.00 0.00 H new ATOM 0 HA SER A 67 -19.703 2.134 7.481 1.00 0.00 H new ATOM 0 HB2 SER A 67 -21.901 1.295 9.348 1.00 0.00 H new ATOM 0 HB3 SER A 67 -22.101 0.905 7.651 1.00 0.00 H new ATOM 0 HG SER A 67 -20.980 -0.763 8.810 1.00 0.00 H new ATOM 1007 N GLY A 68 -20.880 3.802 6.069 1.00 0.00 N ATOM 1008 CA GLY A 68 -21.617 4.649 5.149 1.00 0.00 C ATOM 1009 C GLY A 68 -21.990 3.929 3.869 1.00 0.00 C ATOM 1010 O GLY A 68 -23.023 3.262 3.803 1.00 0.00 O ATOM 0 H GLY A 68 -19.902 3.652 5.823 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -22.523 5.008 5.637 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -21.016 5.526 4.907 1.00 0.00 H new TER 1014 GLY A 68