USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 272 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 17 HIS : no HD1:sc= 0.0315 X(o=0.061,f=0) USER MOD Set 1.2: A 22 THR OG1 : rot -92:sc= 0.029 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 25:sc= 0.38 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0.17 USER MOD Single : A 26 HIS : no HD1:sc= -11.8! C(o=-12!,f=-15!) USER MOD Single : A 29 SER OG : rot -33:sc= 0.191 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 36:sc= 0.689 USER MOD Single : A 33 GLN : amide:sc= -0.331 X(o=-0.33,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.252 9.378 -12.788 1.00 0.00 N ATOM 2 CA GLY A 1 3.341 8.372 -13.302 1.00 0.00 C ATOM 3 C GLY A 1 4.018 7.035 -13.527 1.00 0.00 C ATOM 4 O GLY A 1 4.863 6.901 -14.412 1.00 0.00 O ATOM 0 H1 GLY A 1 3.740 10.273 -12.652 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.642 9.060 -11.878 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.028 9.523 -13.466 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.515 8.244 -12.603 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.912 8.721 -14.241 1.00 0.00 H new ATOM 8 N SER A 2 3.650 6.044 -12.722 1.00 0.00 N ATOM 9 CA SER A 2 4.232 4.712 -12.834 1.00 0.00 C ATOM 10 C SER A 2 3.190 3.700 -13.300 1.00 0.00 C ATOM 11 O SER A 2 2.038 3.734 -12.865 1.00 0.00 O ATOM 12 CB SER A 2 4.817 4.274 -11.489 1.00 0.00 C ATOM 13 OG SER A 2 3.807 4.180 -10.500 1.00 0.00 O ATOM 0 H SER A 2 2.951 6.138 -11.985 1.00 0.00 H new ATOM 0 HA SER A 2 5.030 4.753 -13.575 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.312 3.309 -11.601 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.577 4.987 -11.170 1.00 0.00 H new ATOM 0 HG SER A 2 4.206 3.897 -9.651 1.00 0.00 H new ATOM 19 N SER A 3 3.602 2.802 -14.188 1.00 0.00 N ATOM 20 CA SER A 3 2.704 1.782 -14.718 1.00 0.00 C ATOM 21 C SER A 3 3.483 0.542 -15.146 1.00 0.00 C ATOM 22 O SER A 3 4.628 0.635 -15.586 1.00 0.00 O ATOM 23 CB SER A 3 1.912 2.336 -15.904 1.00 0.00 C ATOM 24 OG SER A 3 0.779 3.064 -15.465 1.00 0.00 O ATOM 0 H SER A 3 4.552 2.759 -14.556 1.00 0.00 H new ATOM 0 HA SER A 3 2.009 1.498 -13.928 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.553 2.982 -16.504 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.594 1.516 -16.548 1.00 0.00 H new ATOM 0 HG SER A 3 0.939 3.403 -14.560 1.00 0.00 H new ATOM 30 N GLY A 4 2.851 -0.621 -15.014 1.00 0.00 N ATOM 31 CA GLY A 4 3.499 -1.864 -15.392 1.00 0.00 C ATOM 32 C GLY A 4 4.814 -2.075 -14.669 1.00 0.00 C ATOM 33 O GLY A 4 5.831 -1.484 -15.030 1.00 0.00 O ATOM 0 H GLY A 4 1.903 -0.724 -14.652 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.831 -2.698 -15.177 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.675 -1.866 -16.468 1.00 0.00 H new ATOM 37 N SER A 5 4.795 -2.918 -13.642 1.00 0.00 N ATOM 38 CA SER A 5 5.994 -3.202 -12.862 1.00 0.00 C ATOM 39 C SER A 5 5.820 -4.477 -12.041 1.00 0.00 C ATOM 40 O SER A 5 4.907 -4.581 -11.223 1.00 0.00 O ATOM 41 CB SER A 5 6.316 -2.026 -11.936 1.00 0.00 C ATOM 42 OG SER A 5 7.466 -2.294 -11.153 1.00 0.00 O ATOM 0 H SER A 5 3.962 -3.417 -13.330 1.00 0.00 H new ATOM 0 HA SER A 5 6.822 -3.348 -13.556 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.478 -1.126 -12.529 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.465 -1.829 -11.283 1.00 0.00 H new ATOM 0 HG SER A 5 7.652 -1.527 -10.571 1.00 0.00 H new ATOM 48 N SER A 6 6.704 -5.443 -12.269 1.00 0.00 N ATOM 49 CA SER A 6 6.646 -6.714 -11.553 1.00 0.00 C ATOM 50 C SER A 6 7.374 -6.618 -10.216 1.00 0.00 C ATOM 51 O SER A 6 8.602 -6.648 -10.161 1.00 0.00 O ATOM 52 CB SER A 6 7.262 -7.828 -12.402 1.00 0.00 C ATOM 53 OG SER A 6 6.582 -7.960 -13.639 1.00 0.00 O ATOM 0 H SER A 6 7.467 -5.371 -12.942 1.00 0.00 H new ATOM 0 HA SER A 6 5.599 -6.948 -11.361 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.315 -7.612 -12.583 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.219 -8.771 -11.857 1.00 0.00 H new ATOM 0 HG SER A 6 6.995 -8.677 -14.164 1.00 0.00 H new ATOM 59 N GLY A 7 6.604 -6.500 -9.138 1.00 0.00 N ATOM 60 CA GLY A 7 7.192 -6.401 -7.815 1.00 0.00 C ATOM 61 C GLY A 7 6.276 -5.709 -6.825 1.00 0.00 C ATOM 62 O GLY A 7 5.564 -6.364 -6.064 1.00 0.00 O ATOM 0 H GLY A 7 5.585 -6.471 -9.158 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.428 -7.400 -7.450 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.133 -5.854 -7.879 1.00 0.00 H new ATOM 66 N GLY A 8 6.295 -4.380 -6.832 1.00 0.00 N ATOM 67 CA GLY A 8 5.458 -3.620 -5.922 1.00 0.00 C ATOM 68 C GLY A 8 6.240 -2.581 -5.145 1.00 0.00 C ATOM 69 O GLY A 8 6.706 -1.592 -5.713 1.00 0.00 O ATOM 0 H GLY A 8 6.876 -3.815 -7.452 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.667 -3.127 -6.487 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.973 -4.302 -5.224 1.00 0.00 H new ATOM 73 N LEU A 9 6.383 -2.801 -3.843 1.00 0.00 N ATOM 74 CA LEU A 9 7.113 -1.874 -2.986 1.00 0.00 C ATOM 75 C LEU A 9 8.296 -2.566 -2.318 1.00 0.00 C ATOM 76 O LEU A 9 8.223 -3.730 -1.922 1.00 0.00 O ATOM 77 CB LEU A 9 6.182 -1.290 -1.922 1.00 0.00 C ATOM 78 CG LEU A 9 4.809 -0.829 -2.412 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.885 -0.559 -1.234 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.942 0.411 -3.282 1.00 0.00 C ATOM 0 H LEU A 9 6.003 -3.614 -3.358 1.00 0.00 H new ATOM 0 HA LEU A 9 7.494 -1.065 -3.610 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.035 -2.040 -1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.683 -0.442 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 9 4.373 -1.626 -3.014 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.913 -0.232 -1.602 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.764 -1.471 -0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.316 0.220 -0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.955 0.725 -3.622 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.399 1.214 -2.704 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.568 0.184 -4.145 1.00 0.00 H new ATOM 92 N PRO A 10 9.414 -1.836 -2.187 1.00 0.00 N ATOM 93 CA PRO A 10 10.633 -2.357 -1.564 1.00 0.00 C ATOM 94 C PRO A 10 10.474 -2.563 -0.061 1.00 0.00 C ATOM 95 O PRO A 10 9.512 -2.105 0.555 1.00 0.00 O ATOM 96 CB PRO A 10 11.671 -1.268 -1.847 1.00 0.00 C ATOM 97 CG PRO A 10 10.875 -0.021 -2.015 1.00 0.00 C ATOM 98 CD PRO A 10 9.572 -0.442 -2.636 1.00 0.00 C ATOM 0 HA PRO A 10 10.904 -3.336 -1.958 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.382 -1.176 -1.026 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.247 -1.494 -2.744 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.710 0.469 -1.055 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.398 0.693 -2.651 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.746 0.184 -2.300 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.604 -0.371 -3.723 1.00 0.00 H new ATOM 106 N PRO A 11 11.440 -3.270 0.545 1.00 0.00 N ATOM 107 CA PRO A 11 11.430 -3.552 1.984 1.00 0.00 C ATOM 108 C PRO A 11 11.682 -2.303 2.821 1.00 0.00 C ATOM 109 O PRO A 11 12.774 -1.736 2.795 1.00 0.00 O ATOM 110 CB PRO A 11 12.575 -4.553 2.157 1.00 0.00 C ATOM 111 CG PRO A 11 13.493 -4.280 1.016 1.00 0.00 C ATOM 112 CD PRO A 11 12.616 -3.848 -0.126 1.00 0.00 C ATOM 0 HA PRO A 11 10.463 -3.928 2.319 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.080 -4.415 3.113 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.210 -5.580 2.134 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.213 -3.502 1.271 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.065 -5.170 0.754 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.115 -3.117 -0.762 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.342 -4.689 -0.763 1.00 0.00 H new ATOM 120 N GLY A 12 10.665 -1.878 3.566 1.00 0.00 N ATOM 121 CA GLY A 12 10.798 -0.700 4.401 1.00 0.00 C ATOM 122 C GLY A 12 9.554 0.166 4.383 1.00 0.00 C ATOM 123 O GLY A 12 9.339 0.973 5.288 1.00 0.00 O ATOM 0 H GLY A 12 9.751 -2.330 3.605 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.009 -1.006 5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.651 -0.112 4.062 1.00 0.00 H new ATOM 127 N TRP A 13 8.733 -0.001 3.352 1.00 0.00 N ATOM 128 CA TRP A 13 7.504 0.774 3.221 1.00 0.00 C ATOM 129 C TRP A 13 6.446 0.287 4.206 1.00 0.00 C ATOM 130 O TRP A 13 6.552 -0.811 4.750 1.00 0.00 O ATOM 131 CB TRP A 13 6.970 0.681 1.791 1.00 0.00 C ATOM 132 CG TRP A 13 7.739 1.518 0.814 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.647 1.077 -0.106 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.669 2.941 0.663 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.145 2.139 -0.821 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.561 3.293 -0.370 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.939 3.949 1.296 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.741 4.612 -0.779 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.119 5.257 0.889 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.013 5.580 -0.141 1.00 0.00 C ATOM 0 H TRP A 13 8.896 -0.665 2.595 1.00 0.00 H new ATOM 0 HA TRP A 13 7.733 1.815 3.449 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.997 -0.360 1.468 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.925 0.991 1.780 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.932 0.045 -0.250 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.838 2.078 -1.567 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.246 3.711 2.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.431 4.862 -1.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.561 6.045 1.373 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.130 6.612 -0.437 1.00 0.00 H new ATOM 151 N ARG A 14 5.427 1.111 4.427 1.00 0.00 N ATOM 152 CA ARG A 14 4.350 0.764 5.346 1.00 0.00 C ATOM 153 C ARG A 14 3.065 1.499 4.980 1.00 0.00 C ATOM 154 O ARG A 14 3.040 2.727 4.900 1.00 0.00 O ATOM 155 CB ARG A 14 4.751 1.099 6.784 1.00 0.00 C ATOM 156 CG ARG A 14 5.479 -0.031 7.493 1.00 0.00 C ATOM 157 CD ARG A 14 5.990 0.405 8.858 1.00 0.00 C ATOM 158 NE ARG A 14 4.980 0.238 9.899 1.00 0.00 N ATOM 159 CZ ARG A 14 4.515 -0.944 10.290 1.00 0.00 C ATOM 160 NH1 ARG A 14 4.967 -2.056 9.727 1.00 0.00 N ATOM 161 NH2 ARG A 14 3.596 -1.015 11.244 1.00 0.00 N ATOM 0 H ARG A 14 5.325 2.023 3.982 1.00 0.00 H new ATOM 0 HA ARG A 14 4.169 -0.308 5.267 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.389 1.983 6.778 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.856 1.356 7.351 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.807 -0.881 7.609 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.316 -0.367 6.880 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.876 -0.175 9.116 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.296 1.450 8.814 1.00 0.00 H new ATOM 0 HE ARG A 14 4.611 1.075 10.351 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.673 -2.005 8.992 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.609 -2.962 10.028 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.245 -0.162 11.679 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.240 -1.923 11.543 1.00 0.00 H new ATOM 175 N LYS A 15 1.997 0.739 4.757 1.00 0.00 N ATOM 176 CA LYS A 15 0.708 1.317 4.400 1.00 0.00 C ATOM 177 C LYS A 15 -0.099 1.661 5.648 1.00 0.00 C ATOM 178 O LYS A 15 -0.520 0.774 6.390 1.00 0.00 O ATOM 179 CB LYS A 15 -0.084 0.346 3.521 1.00 0.00 C ATOM 180 CG LYS A 15 -1.536 0.747 3.325 1.00 0.00 C ATOM 181 CD LYS A 15 -2.245 -0.183 2.355 1.00 0.00 C ATOM 182 CE LYS A 15 -3.610 0.360 1.960 1.00 0.00 C ATOM 183 NZ LYS A 15 -4.514 -0.717 1.470 1.00 0.00 N ATOM 0 H LYS A 15 2.000 -0.279 4.818 1.00 0.00 H new ATOM 0 HA LYS A 15 0.892 2.235 3.843 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.399 0.275 2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.048 -0.647 3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.051 0.734 4.286 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.585 1.770 2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.633 -0.316 1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.361 -1.166 2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.066 0.855 2.817 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.490 1.115 1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.434 -0.307 1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.091 -1.173 0.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.649 -1.425 2.220 1.00 0.00 H new ATOM 197 N ILE A 16 -0.310 2.953 5.873 1.00 0.00 N ATOM 198 CA ILE A 16 -1.068 3.413 7.029 1.00 0.00 C ATOM 199 C ILE A 16 -2.492 3.794 6.638 1.00 0.00 C ATOM 200 O ILE A 16 -2.759 4.140 5.486 1.00 0.00 O ATOM 201 CB ILE A 16 -0.392 4.623 7.701 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.130 4.481 7.644 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.864 4.763 9.140 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.679 3.468 8.624 1.00 0.00 C ATOM 0 H ILE A 16 0.034 3.700 5.269 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.097 2.584 7.736 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.674 5.525 7.159 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.422 4.193 6.634 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.585 5.451 7.843 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.377 5.623 9.601 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.944 4.906 9.156 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.609 3.861 9.696 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.764 3.420 8.528 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.417 3.765 9.639 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.252 2.488 8.412 1.00 0.00 H new ATOM 216 N HIS A 17 -3.403 3.728 7.603 1.00 0.00 N ATOM 217 CA HIS A 17 -4.801 4.068 7.361 1.00 0.00 C ATOM 218 C HIS A 17 -5.325 5.012 8.438 1.00 0.00 C ATOM 219 O HIS A 17 -5.539 4.608 9.581 1.00 0.00 O ATOM 220 CB HIS A 17 -5.655 2.801 7.317 1.00 0.00 C ATOM 221 CG HIS A 17 -6.996 3.004 6.681 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.271 2.657 5.376 1.00 0.00 N ATOM 223 CD2 HIS A 17 -8.143 3.523 7.181 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.528 2.953 5.099 1.00 0.00 C ATOM 225 NE2 HIS A 17 -9.080 3.480 6.178 1.00 0.00 N ATOM 0 H HIS A 17 -3.199 3.442 8.561 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.865 4.574 6.398 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.116 2.028 6.769 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.796 2.432 8.333 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.293 3.900 8.182 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -9.021 2.792 4.152 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -10.045 3.802 6.253 1.00 0.00 H new ATOM 233 N ASP A 18 -5.530 6.272 8.065 1.00 0.00 N ATOM 234 CA ASP A 18 -6.029 7.273 9.000 1.00 0.00 C ATOM 235 C ASP A 18 -7.353 7.857 8.515 1.00 0.00 C ATOM 236 O ASP A 18 -7.763 7.629 7.376 1.00 0.00 O ATOM 237 CB ASP A 18 -5.001 8.390 9.181 1.00 0.00 C ATOM 238 CG ASP A 18 -5.167 9.121 10.498 1.00 0.00 C ATOM 239 OD1 ASP A 18 -6.006 10.044 10.565 1.00 0.00 O ATOM 240 OD2 ASP A 18 -4.457 8.771 11.465 1.00 0.00 O ATOM 0 H ASP A 18 -5.358 6.623 7.123 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.197 6.786 9.960 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.997 7.968 9.127 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.093 9.101 8.360 1.00 0.00 H new ATOM 245 N ALA A 19 -8.017 8.610 9.384 1.00 0.00 N ATOM 246 CA ALA A 19 -9.293 9.227 9.044 1.00 0.00 C ATOM 247 C ALA A 19 -9.183 10.043 7.761 1.00 0.00 C ATOM 248 O ALA A 19 -10.109 10.071 6.952 1.00 0.00 O ATOM 249 CB ALA A 19 -9.777 10.104 10.190 1.00 0.00 C ATOM 0 H ALA A 19 -7.692 8.808 10.330 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.020 8.432 8.877 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.731 10.559 9.923 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.903 9.496 11.085 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.044 10.887 10.384 1.00 0.00 H new ATOM 255 N ALA A 20 -8.045 10.706 7.582 1.00 0.00 N ATOM 256 CA ALA A 20 -7.814 11.521 6.396 1.00 0.00 C ATOM 257 C ALA A 20 -7.839 10.670 5.131 1.00 0.00 C ATOM 258 O ALA A 20 -8.477 11.029 4.143 1.00 0.00 O ATOM 259 CB ALA A 20 -6.488 12.258 6.512 1.00 0.00 C ATOM 0 H ALA A 20 -7.269 10.694 8.244 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.619 12.252 6.326 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.329 12.863 5.619 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.506 12.904 7.390 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.678 11.536 6.610 1.00 0.00 H new ATOM 265 N GLY A 21 -7.139 9.540 5.170 1.00 0.00 N ATOM 266 CA GLY A 21 -7.094 8.655 4.020 1.00 0.00 C ATOM 267 C GLY A 21 -6.059 7.559 4.172 1.00 0.00 C ATOM 268 O GLY A 21 -5.898 6.991 5.253 1.00 0.00 O ATOM 0 H GLY A 21 -6.603 9.222 5.977 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.076 8.205 3.873 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.873 9.238 3.126 1.00 0.00 H new ATOM 272 N THR A 22 -5.355 7.257 3.085 1.00 0.00 N ATOM 273 CA THR A 22 -4.332 6.219 3.101 1.00 0.00 C ATOM 274 C THR A 22 -3.065 6.685 2.392 1.00 0.00 C ATOM 275 O THR A 22 -3.117 7.167 1.260 1.00 0.00 O ATOM 276 CB THR A 22 -4.834 4.925 2.434 1.00 0.00 C ATOM 277 OG1 THR A 22 -6.090 4.537 3.001 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.825 3.800 2.608 1.00 0.00 C ATOM 0 H THR A 22 -5.475 7.717 2.183 1.00 0.00 H new ATOM 0 HA THR A 22 -4.105 6.015 4.147 1.00 0.00 H new ATOM 0 HB THR A 22 -4.960 5.117 1.369 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.936 3.915 3.743 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.201 2.896 2.129 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.878 4.086 2.150 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.671 3.610 3.670 1.00 0.00 H new ATOM 286 N TYR A 23 -1.929 6.537 3.063 1.00 0.00 N ATOM 287 CA TYR A 23 -0.648 6.944 2.497 1.00 0.00 C ATOM 288 C TYR A 23 0.426 5.894 2.768 1.00 0.00 C ATOM 289 O TYR A 23 0.208 4.948 3.525 1.00 0.00 O ATOM 290 CB TYR A 23 -0.216 8.292 3.076 1.00 0.00 C ATOM 291 CG TYR A 23 -0.048 8.279 4.580 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.169 7.940 5.158 1.00 0.00 C ATOM 293 CD2 TYR A 23 -1.104 8.606 5.420 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.328 7.926 6.530 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.954 8.597 6.793 1.00 0.00 C ATOM 296 CZ TYR A 23 0.264 8.256 7.343 1.00 0.00 C ATOM 297 OH TYR A 23 0.416 8.243 8.711 1.00 0.00 O ATOM 0 H TYR A 23 -1.868 6.138 4.000 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.771 7.042 1.418 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.726 8.591 2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.955 9.047 2.808 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.005 7.683 4.524 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.059 8.872 4.992 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.280 7.658 6.964 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.785 8.855 7.432 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.428 8.501 9.136 1.00 0.00 H new ATOM 307 N TYR A 24 1.585 6.069 2.143 1.00 0.00 N ATOM 308 CA TYR A 24 2.693 5.137 2.315 1.00 0.00 C ATOM 309 C TYR A 24 3.886 5.823 2.973 1.00 0.00 C ATOM 310 O TYR A 24 4.147 7.003 2.734 1.00 0.00 O ATOM 311 CB TYR A 24 3.108 4.553 0.963 1.00 0.00 C ATOM 312 CG TYR A 24 2.094 3.598 0.378 1.00 0.00 C ATOM 313 CD1 TYR A 24 0.913 4.065 -0.185 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.317 2.226 0.388 1.00 0.00 C ATOM 315 CE1 TYR A 24 -0.017 3.195 -0.720 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.391 1.348 -0.145 1.00 0.00 C ATOM 317 CZ TYR A 24 0.226 1.838 -0.698 1.00 0.00 C ATOM 318 OH TYR A 24 -0.697 0.968 -1.230 1.00 0.00 O ATOM 0 H TYR A 24 1.782 6.847 1.513 1.00 0.00 H new ATOM 0 HA TYR A 24 2.358 4.329 2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.273 5.369 0.260 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.059 4.034 1.078 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.719 5.127 -0.205 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.229 1.839 0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.930 3.576 -1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.579 0.285 -0.128 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.372 0.048 -1.135 1.00 0.00 H new ATOM 328 N TRP A 25 4.605 5.076 3.802 1.00 0.00 N ATOM 329 CA TRP A 25 5.772 5.612 4.495 1.00 0.00 C ATOM 330 C TRP A 25 6.959 4.663 4.377 1.00 0.00 C ATOM 331 O TRP A 25 6.853 3.478 4.699 1.00 0.00 O ATOM 332 CB TRP A 25 5.446 5.859 5.969 1.00 0.00 C ATOM 333 CG TRP A 25 6.636 5.733 6.871 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.852 6.334 6.711 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.725 4.955 8.069 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.691 5.977 7.739 1.00 0.00 N ATOM 337 CE2 TRP A 25 8.022 5.133 8.586 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.833 4.128 8.758 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.449 4.512 9.757 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.257 3.513 9.920 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.555 3.707 10.411 1.00 0.00 C ATOM 0 H TRP A 25 4.402 4.099 4.011 1.00 0.00 H new ATOM 0 HA TRP A 25 6.039 6.558 4.025 1.00 0.00 H new ATOM 0 HB2 TRP A 25 5.021 6.857 6.077 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.681 5.151 6.288 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.115 6.993 5.897 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.655 6.290 7.853 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.830 3.973 8.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.450 4.660 10.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.576 2.871 10.460 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.856 3.212 11.323 1.00 0.00 H new ATOM 352 N HIS A 26 8.089 5.189 3.915 1.00 0.00 N ATOM 353 CA HIS A 26 9.296 4.386 3.756 1.00 0.00 C ATOM 354 C HIS A 26 10.212 4.536 4.967 1.00 0.00 C ATOM 355 O HIS A 26 10.601 5.645 5.330 1.00 0.00 O ATOM 356 CB HIS A 26 10.042 4.795 2.485 1.00 0.00 C ATOM 357 CG HIS A 26 10.810 3.675 1.854 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.655 3.854 0.778 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.859 2.357 2.154 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.189 2.693 0.444 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.723 1.768 1.263 1.00 0.00 N ATOM 0 H HIS A 26 8.194 6.167 3.644 1.00 0.00 H new ATOM 0 HA HIS A 26 8.999 3.340 3.674 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.325 5.185 1.763 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.729 5.607 2.722 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.319 1.860 2.947 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.888 2.528 -0.362 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.965 0.777 1.238 1.00 0.00 H new ATOM 369 N VAL A 27 10.551 3.411 5.589 1.00 0.00 N ATOM 370 CA VAL A 27 11.420 3.416 6.760 1.00 0.00 C ATOM 371 C VAL A 27 12.823 3.891 6.400 1.00 0.00 C ATOM 372 O VAL A 27 13.362 4.823 7.000 1.00 0.00 O ATOM 373 CB VAL A 27 11.511 2.017 7.397 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.845 1.840 8.107 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.353 1.792 8.357 1.00 0.00 C ATOM 0 H VAL A 27 10.237 2.484 5.301 1.00 0.00 H new ATOM 0 HA VAL A 27 10.979 4.106 7.479 1.00 0.00 H new ATOM 0 HB VAL A 27 11.446 1.271 6.605 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.892 0.846 8.551 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.657 1.955 7.389 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.943 2.592 8.890 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.434 0.798 8.798 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.384 2.543 9.147 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.410 1.873 7.816 1.00 0.00 H new ATOM 385 N PRO A 28 13.429 3.241 5.397 1.00 0.00 N ATOM 386 CA PRO A 28 14.778 3.580 4.933 1.00 0.00 C ATOM 387 C PRO A 28 14.822 4.926 4.217 1.00 0.00 C ATOM 388 O PRO A 28 15.644 5.784 4.539 1.00 0.00 O ATOM 389 CB PRO A 28 15.115 2.447 3.962 1.00 0.00 C ATOM 390 CG PRO A 28 13.794 1.952 3.484 1.00 0.00 C ATOM 391 CD PRO A 28 12.845 2.122 4.638 1.00 0.00 C ATOM 0 HA PRO A 28 15.482 3.674 5.760 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.727 2.804 3.134 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.679 1.656 4.457 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.457 2.517 2.615 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.856 0.907 3.180 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.835 2.351 4.298 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.780 1.217 5.242 1.00 0.00 H new ATOM 399 N SER A 29 13.933 5.104 3.245 1.00 0.00 N ATOM 400 CA SER A 29 13.874 6.344 2.480 1.00 0.00 C ATOM 401 C SER A 29 13.168 7.438 3.276 1.00 0.00 C ATOM 402 O SER A 29 13.000 8.559 2.796 1.00 0.00 O ATOM 403 CB SER A 29 13.151 6.115 1.152 1.00 0.00 C ATOM 404 OG SER A 29 13.385 7.186 0.253 1.00 0.00 O ATOM 0 H SER A 29 13.244 4.405 2.969 1.00 0.00 H new ATOM 0 HA SER A 29 14.895 6.667 2.277 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.491 5.180 0.706 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.081 6.013 1.330 1.00 0.00 H new ATOM 0 HG SER A 29 13.474 8.022 0.756 1.00 0.00 H new ATOM 410 N GLY A 30 12.757 7.104 4.495 1.00 0.00 N ATOM 411 CA GLY A 30 12.074 8.067 5.338 1.00 0.00 C ATOM 412 C GLY A 30 11.207 9.022 4.541 1.00 0.00 C ATOM 413 O GLY A 30 11.052 10.187 4.910 1.00 0.00 O ATOM 0 H GLY A 30 12.885 6.183 4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.455 7.537 6.062 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.811 8.636 5.905 1.00 0.00 H new ATOM 417 N SER A 31 10.639 8.530 3.444 1.00 0.00 N ATOM 418 CA SER A 31 9.788 9.349 2.590 1.00 0.00 C ATOM 419 C SER A 31 8.323 8.952 2.742 1.00 0.00 C ATOM 420 O SER A 31 8.003 7.783 2.963 1.00 0.00 O ATOM 421 CB SER A 31 10.215 9.213 1.127 1.00 0.00 C ATOM 422 OG SER A 31 9.721 10.290 0.350 1.00 0.00 O ATOM 0 H SER A 31 10.753 7.568 3.126 1.00 0.00 H new ATOM 0 HA SER A 31 9.899 10.388 2.899 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.303 9.183 1.064 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.846 8.270 0.723 1.00 0.00 H new ATOM 0 HG SER A 31 10.009 10.181 -0.580 1.00 0.00 H new ATOM 428 N THR A 32 7.435 9.934 2.624 1.00 0.00 N ATOM 429 CA THR A 32 6.003 9.689 2.750 1.00 0.00 C ATOM 430 C THR A 32 5.237 10.293 1.578 1.00 0.00 C ATOM 431 O THR A 32 5.219 11.510 1.399 1.00 0.00 O ATOM 432 CB THR A 32 5.447 10.268 4.065 1.00 0.00 C ATOM 433 OG1 THR A 32 5.656 11.685 4.103 1.00 0.00 O ATOM 434 CG2 THR A 32 6.117 9.620 5.267 1.00 0.00 C ATOM 0 H THR A 32 7.682 10.907 2.441 1.00 0.00 H new ATOM 0 HA THR A 32 5.866 8.608 2.752 1.00 0.00 H new ATOM 0 HB THR A 32 4.378 10.057 4.106 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.557 12.055 3.201 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.708 10.045 6.184 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.933 8.546 5.251 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.191 9.805 5.229 1.00 0.00 H new ATOM 442 N GLN A 33 4.606 9.434 0.785 1.00 0.00 N ATOM 443 CA GLN A 33 3.838 9.885 -0.371 1.00 0.00 C ATOM 444 C GLN A 33 2.366 9.514 -0.223 1.00 0.00 C ATOM 445 O GLN A 33 1.982 8.817 0.716 1.00 0.00 O ATOM 446 CB GLN A 33 4.403 9.276 -1.654 1.00 0.00 C ATOM 447 CG GLN A 33 5.812 9.742 -1.980 1.00 0.00 C ATOM 448 CD GLN A 33 6.459 8.924 -3.079 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.658 8.642 -3.037 1.00 0.00 O ATOM 450 NE2 GLN A 33 5.668 8.536 -4.072 1.00 0.00 N ATOM 0 H GLN A 33 4.611 8.423 0.921 1.00 0.00 H new ATOM 0 HA GLN A 33 3.917 10.971 -0.428 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.401 8.190 -1.562 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.745 9.527 -2.486 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.783 10.789 -2.281 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.426 9.685 -1.081 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.681 8.792 -4.067 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.048 7.982 -4.840 1.00 0.00 H new ATOM 459 N TRP A 34 1.547 9.986 -1.155 1.00 0.00 N ATOM 460 CA TRP A 34 0.116 9.704 -1.129 1.00 0.00 C ATOM 461 C TRP A 34 -0.208 8.453 -1.938 1.00 0.00 C ATOM 462 O TRP A 34 -1.166 7.742 -1.639 1.00 0.00 O ATOM 463 CB TRP A 34 -0.671 10.897 -1.674 1.00 0.00 C ATOM 464 CG TRP A 34 -0.570 12.119 -0.812 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.044 13.330 -1.164 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.005 12.248 0.546 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.125 14.203 -0.106 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.711 13.564 0.954 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.614 11.381 1.456 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.007 14.030 2.233 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -1.906 11.844 2.725 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.604 13.159 3.103 1.00 0.00 C ATOM 0 H TRP A 34 1.849 10.566 -1.938 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.175 9.529 -0.093 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.309 11.136 -2.674 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.720 10.617 -1.773 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.374 13.566 -2.131 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.199 15.170 -0.110 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.853 10.366 1.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.774 15.043 2.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.375 11.181 3.437 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.847 13.492 4.101 1.00 0.00 H new ATOM 483 N GLN A 35 0.597 8.193 -2.964 1.00 0.00 N ATOM 484 CA GLN A 35 0.394 7.028 -3.817 1.00 0.00 C ATOM 485 C GLN A 35 1.416 5.940 -3.505 1.00 0.00 C ATOM 486 O GLN A 35 2.235 6.087 -2.598 1.00 0.00 O ATOM 487 CB GLN A 35 0.488 7.426 -5.291 1.00 0.00 C ATOM 488 CG GLN A 35 -0.498 8.510 -5.694 1.00 0.00 C ATOM 489 CD GLN A 35 -0.511 8.762 -7.188 1.00 0.00 C ATOM 490 OE1 GLN A 35 0.458 9.270 -7.752 1.00 0.00 O ATOM 491 NE2 GLN A 35 -1.612 8.406 -7.839 1.00 0.00 N ATOM 0 H GLN A 35 1.395 8.773 -3.224 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.602 6.633 -3.618 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.500 7.771 -5.501 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.317 6.544 -5.908 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.499 8.224 -5.369 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.246 9.435 -5.176 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.392 7.988 -7.332 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.678 8.550 -8.847 1.00 0.00 H new ATOM 500 N ARG A 36 1.361 4.849 -4.260 1.00 0.00 N ATOM 501 CA ARG A 36 2.281 3.736 -4.063 1.00 0.00 C ATOM 502 C ARG A 36 3.653 4.053 -4.651 1.00 0.00 C ATOM 503 O ARG A 36 3.806 4.273 -5.852 1.00 0.00 O ATOM 504 CB ARG A 36 1.722 2.464 -4.705 1.00 0.00 C ATOM 505 CG ARG A 36 0.862 1.635 -3.765 1.00 0.00 C ATOM 506 CD ARG A 36 0.564 0.262 -4.347 1.00 0.00 C ATOM 507 NE ARG A 36 -0.538 -0.399 -3.654 1.00 0.00 N ATOM 508 CZ ARG A 36 -0.792 -1.700 -3.750 1.00 0.00 C ATOM 509 NH1 ARG A 36 -0.026 -2.474 -4.506 1.00 0.00 N ATOM 510 NH2 ARG A 36 -1.814 -2.228 -3.088 1.00 0.00 N ATOM 0 H ARG A 36 0.689 4.712 -5.015 1.00 0.00 H new ATOM 0 HA ARG A 36 2.392 3.576 -2.991 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.130 2.738 -5.579 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.551 1.852 -5.060 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.371 1.523 -2.808 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.073 2.159 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.319 0.362 -5.404 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.457 -0.360 -4.284 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.146 0.169 -3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.760 -2.071 -5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.223 -3.472 -4.578 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.405 -1.635 -2.505 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.008 -3.227 -3.162 1.00 0.00 H new ATOM 524 N PRO A 37 4.676 4.080 -3.784 1.00 0.00 N ATOM 525 CA PRO A 37 6.054 4.371 -4.193 1.00 0.00 C ATOM 526 C PRO A 37 6.660 3.246 -5.025 1.00 0.00 C ATOM 527 O PRO A 37 5.983 2.274 -5.363 1.00 0.00 O ATOM 528 CB PRO A 37 6.796 4.512 -2.862 1.00 0.00 C ATOM 529 CG PRO A 37 6.000 3.707 -1.895 1.00 0.00 C ATOM 530 CD PRO A 37 4.568 3.829 -2.336 1.00 0.00 C ATOM 0 HA PRO A 37 6.114 5.257 -4.826 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.818 4.141 -2.938 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.857 5.555 -2.552 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.321 2.665 -1.896 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.128 4.079 -0.879 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.004 2.920 -2.127 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.058 4.645 -1.824 1.00 0.00 H new ATOM 538 N THR A 38 7.941 3.384 -5.353 1.00 0.00 N ATOM 539 CA THR A 38 8.639 2.379 -6.145 1.00 0.00 C ATOM 540 C THR A 38 10.055 2.157 -5.628 1.00 0.00 C ATOM 541 O THR A 38 10.506 2.843 -4.711 1.00 0.00 O ATOM 542 CB THR A 38 8.705 2.783 -7.631 1.00 0.00 C ATOM 543 OG1 THR A 38 9.406 4.023 -7.770 1.00 0.00 O ATOM 544 CG2 THR A 38 7.307 2.914 -8.219 1.00 0.00 C ATOM 0 H THR A 38 8.516 4.182 -5.082 1.00 0.00 H new ATOM 0 HA THR A 38 8.072 1.453 -6.051 1.00 0.00 H new ATOM 0 HB THR A 38 9.238 2.003 -8.174 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.445 4.272 -8.717 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.379 3.200 -9.268 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.787 1.959 -8.138 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.752 3.677 -7.672 1.00 0.00 H new ATOM 552 N TRP A 39 10.753 1.194 -6.220 1.00 0.00 N ATOM 553 CA TRP A 39 12.119 0.882 -5.820 1.00 0.00 C ATOM 554 C TRP A 39 13.017 2.107 -5.947 1.00 0.00 C ATOM 555 O TRP A 39 14.225 2.031 -5.720 1.00 0.00 O ATOM 556 CB TRP A 39 12.674 -0.263 -6.669 1.00 0.00 C ATOM 557 CG TRP A 39 11.704 -1.391 -6.852 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.635 -1.424 -7.701 1.00 0.00 C ATOM 559 CD2 TRP A 39 11.714 -2.648 -6.166 1.00 0.00 C ATOM 560 NE1 TRP A 39 9.980 -2.626 -7.585 1.00 0.00 N ATOM 561 CE2 TRP A 39 10.622 -3.395 -6.652 1.00 0.00 C ATOM 562 CE3 TRP A 39 12.539 -3.217 -5.192 1.00 0.00 C ATOM 563 CZ2 TRP A 39 10.337 -4.679 -6.194 1.00 0.00 C ATOM 564 CZ3 TRP A 39 12.254 -4.491 -4.739 1.00 0.00 C ATOM 565 CH2 TRP A 39 11.161 -5.210 -5.240 1.00 0.00 C ATOM 0 H TRP A 39 10.394 0.616 -6.980 1.00 0.00 H new ATOM 0 HA TRP A 39 12.102 0.574 -4.775 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.958 0.124 -7.647 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.581 -0.646 -6.202 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.347 -0.623 -8.366 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.149 -2.901 -8.109 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.384 -2.671 -4.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 9.495 -5.236 -6.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 12.885 -4.940 -3.986 1.00 0.00 H new ATOM 0 HH2 TRP A 39 10.965 -6.204 -4.865 1.00 0.00 H new TER 576 TRP A 39