USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -156:sc= -0.0223 (180deg=-0.591) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0582 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.473 USER MOD Single : A 14 SER OG : rot 114:sc= 0.0292 USER MOD Single : A 16 SER OG : rot 77:sc= -0.0441 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.0551 X(o=-0.055,f=0) USER MOD Single : A 34 SER OG : rot -137:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.097 -9.507 -8.668 1.00 0.00 N ATOM 2 CA GLU A 1 -7.383 -10.231 -8.846 1.00 0.00 C ATOM 3 C GLU A 1 -7.393 -11.538 -8.061 1.00 0.00 C ATOM 4 O GLU A 1 -8.406 -11.910 -7.470 1.00 0.00 O ATOM 5 CB GLU A 1 -7.581 -10.508 -10.338 1.00 0.00 C ATOM 6 CG GLU A 1 -7.357 -9.291 -11.219 1.00 0.00 C ATOM 7 CD GLU A 1 -5.998 -9.303 -11.895 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.505 -10.405 -12.215 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.431 -8.210 -12.104 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.242 -8.493 -8.847 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.755 -9.642 -7.695 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.393 -9.879 -9.337 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.198 -9.615 -8.466 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.897 -11.299 -10.646 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.593 -10.881 -10.498 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.137 -9.249 -11.979 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.451 -8.388 -10.616 1.00 0.00 H new ATOM 18 N GLN A 2 -6.257 -12.230 -8.060 1.00 0.00 N ATOM 19 CA GLN A 2 -6.129 -13.498 -7.347 1.00 0.00 C ATOM 20 C GLN A 2 -6.965 -14.587 -8.014 1.00 0.00 C ATOM 21 O GLN A 2 -6.426 -15.540 -8.577 1.00 0.00 O ATOM 22 CB GLN A 2 -6.550 -13.337 -5.885 1.00 0.00 C ATOM 23 CG GLN A 2 -5.987 -14.412 -4.968 1.00 0.00 C ATOM 24 CD GLN A 2 -6.946 -14.790 -3.856 1.00 0.00 C ATOM 25 OE1 GLN A 2 -7.351 -15.946 -3.737 1.00 0.00 O ATOM 26 NE2 GLN A 2 -7.313 -13.815 -3.035 1.00 0.00 N ATOM 0 H GLN A 2 -5.410 -11.934 -8.546 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.081 -13.797 -7.382 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -6.226 -12.360 -5.528 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -7.638 -13.353 -5.825 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.751 -15.299 -5.556 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -5.052 -14.060 -4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -6.952 -12.871 -3.171 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -7.956 -14.010 -2.267 1.00 0.00 H new ATOM 35 N ALA A 3 -8.284 -14.438 -7.947 1.00 0.00 N ATOM 36 CA ALA A 3 -9.194 -15.409 -8.544 1.00 0.00 C ATOM 37 C ALA A 3 -10.648 -14.965 -8.394 1.00 0.00 C ATOM 38 O ALA A 3 -10.962 -14.116 -7.560 1.00 0.00 O ATOM 39 CB ALA A 3 -8.991 -16.780 -7.915 1.00 0.00 C ATOM 0 H ALA A 3 -8.746 -13.655 -7.486 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.969 -15.473 -9.609 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -9.677 -17.494 -8.370 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.964 -17.107 -8.079 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.186 -16.722 -6.844 1.00 0.00 H new ATOM 45 N PRO A 4 -11.556 -15.538 -9.202 1.00 0.00 N ATOM 46 CA PRO A 4 -12.982 -15.198 -9.153 1.00 0.00 C ATOM 47 C PRO A 4 -13.658 -15.724 -7.892 1.00 0.00 C ATOM 48 O PRO A 4 -13.968 -16.911 -7.791 1.00 0.00 O ATOM 49 CB PRO A 4 -13.553 -15.886 -10.394 1.00 0.00 C ATOM 50 CG PRO A 4 -12.631 -17.028 -10.650 1.00 0.00 C ATOM 51 CD PRO A 4 -11.267 -16.562 -10.224 1.00 0.00 C ATOM 0 HA PRO A 4 -13.145 -14.120 -9.135 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -14.573 -16.231 -10.222 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -13.586 -15.205 -11.245 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.936 -17.910 -10.086 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.637 -17.306 -11.704 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.673 -17.380 -9.816 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.705 -16.147 -11.061 1.00 0.00 H new ATOM 59 N GLY A 5 -13.885 -14.834 -6.932 1.00 0.00 N ATOM 60 CA GLY A 5 -14.524 -15.229 -5.690 1.00 0.00 C ATOM 61 C GLY A 5 -15.490 -14.182 -5.170 1.00 0.00 C ATOM 62 O GLY A 5 -15.855 -14.197 -3.994 1.00 0.00 O ATOM 0 H GLY A 5 -13.638 -13.846 -6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -15.059 -16.166 -5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -13.759 -15.418 -4.937 1.00 0.00 H new ATOM 66 N THR A 6 -15.909 -13.271 -6.045 1.00 0.00 N ATOM 67 CA THR A 6 -16.840 -12.214 -5.664 1.00 0.00 C ATOM 68 C THR A 6 -16.225 -11.297 -4.611 1.00 0.00 C ATOM 69 O THR A 6 -15.612 -11.761 -3.651 1.00 0.00 O ATOM 70 CB THR A 6 -18.142 -12.818 -5.132 1.00 0.00 C ATOM 71 OG1 THR A 6 -18.402 -14.069 -5.745 1.00 0.00 O ATOM 72 CG2 THR A 6 -19.349 -11.935 -5.360 1.00 0.00 C ATOM 0 H THR A 6 -15.618 -13.244 -7.022 1.00 0.00 H new ATOM 0 HA THR A 6 -17.058 -11.621 -6.552 1.00 0.00 H new ATOM 0 HB THR A 6 -17.991 -12.928 -4.058 1.00 0.00 H new ATOM 0 HG1 THR A 6 -19.237 -14.440 -5.391 1.00 0.00 H new ATOM 0 HG21 THR A 6 -20.238 -12.423 -4.959 1.00 0.00 H new ATOM 0 HG22 THR A 6 -19.201 -10.980 -4.857 1.00 0.00 H new ATOM 0 HG23 THR A 6 -19.479 -11.766 -6.429 1.00 0.00 H new ATOM 80 N ALA A 7 -16.393 -9.992 -4.801 1.00 0.00 N ATOM 81 CA ALA A 7 -15.855 -9.008 -3.868 1.00 0.00 C ATOM 82 C ALA A 7 -14.342 -9.157 -3.719 1.00 0.00 C ATOM 83 O ALA A 7 -13.850 -9.548 -2.660 1.00 0.00 O ATOM 84 CB ALA A 7 -16.538 -9.139 -2.513 1.00 0.00 C ATOM 0 H ALA A 7 -16.897 -9.592 -5.592 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.055 -8.015 -4.270 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.128 -8.399 -1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -17.609 -8.973 -2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.367 -10.139 -2.114 1.00 0.00 H new ATOM 90 N PRO A 8 -13.583 -8.849 -4.786 1.00 0.00 N ATOM 91 CA PRO A 8 -12.120 -8.952 -4.777 1.00 0.00 C ATOM 92 C PRO A 8 -11.469 -7.932 -3.844 1.00 0.00 C ATOM 93 O PRO A 8 -10.703 -7.074 -4.282 1.00 0.00 O ATOM 94 CB PRO A 8 -11.720 -8.675 -6.236 1.00 0.00 C ATOM 95 CG PRO A 8 -12.984 -8.781 -7.022 1.00 0.00 C ATOM 96 CD PRO A 8 -14.086 -8.385 -6.084 1.00 0.00 C ATOM 0 HA PRO A 8 -11.790 -9.925 -4.412 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -11.275 -7.685 -6.340 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.980 -9.396 -6.584 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.958 -8.126 -7.893 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.131 -9.796 -7.391 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.257 -7.309 -6.091 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -15.032 -8.860 -6.346 1.00 0.00 H new ATOM 104 N CYS A 9 -11.777 -8.032 -2.553 1.00 0.00 N ATOM 105 CA CYS A 9 -11.221 -7.121 -1.558 1.00 0.00 C ATOM 106 C CYS A 9 -11.436 -5.664 -1.962 1.00 0.00 C ATOM 107 O CYS A 9 -10.533 -4.835 -1.843 1.00 0.00 O ATOM 108 CB CYS A 9 -9.727 -7.394 -1.367 1.00 0.00 C ATOM 109 SG CYS A 9 -9.350 -9.067 -0.755 1.00 0.00 S ATOM 0 H CYS A 9 -12.409 -8.736 -2.172 1.00 0.00 H new ATOM 0 HA CYS A 9 -11.742 -7.294 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -9.216 -7.243 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -9.321 -6.663 -0.668 1.00 0.00 H new ATOM 114 N SER A 10 -12.638 -5.358 -2.441 1.00 0.00 N ATOM 115 CA SER A 10 -12.969 -4.001 -2.862 1.00 0.00 C ATOM 116 C SER A 10 -12.881 -3.031 -1.688 1.00 0.00 C ATOM 117 O SER A 10 -13.753 -3.013 -0.819 1.00 0.00 O ATOM 118 CB SER A 10 -14.373 -3.962 -3.467 1.00 0.00 C ATOM 119 OG SER A 10 -14.425 -3.082 -4.578 1.00 0.00 O ATOM 0 H SER A 10 -13.398 -6.030 -2.547 1.00 0.00 H new ATOM 0 HA SER A 10 -12.246 -3.694 -3.618 1.00 0.00 H new ATOM 0 HB2 SER A 10 -14.666 -4.964 -3.779 1.00 0.00 H new ATOM 0 HB3 SER A 10 -15.090 -3.641 -2.711 1.00 0.00 H new ATOM 0 HG SER A 10 -15.332 -3.076 -4.948 1.00 0.00 H new ATOM 125 N ARG A 11 -11.825 -2.224 -1.670 1.00 0.00 N ATOM 126 CA ARG A 11 -11.626 -1.249 -0.603 1.00 0.00 C ATOM 127 C ARG A 11 -10.403 -0.380 -0.879 1.00 0.00 C ATOM 128 O ARG A 11 -9.754 -0.514 -1.915 1.00 0.00 O ATOM 129 CB ARG A 11 -11.469 -1.961 0.743 1.00 0.00 C ATOM 130 CG ARG A 11 -10.547 -3.169 0.690 1.00 0.00 C ATOM 131 CD ARG A 11 -10.182 -3.651 2.085 1.00 0.00 C ATOM 132 NE ARG A 11 -10.993 -4.794 2.499 1.00 0.00 N ATOM 133 CZ ARG A 11 -10.757 -5.511 3.596 1.00 0.00 C ATOM 134 NH1 ARG A 11 -9.737 -5.208 4.390 1.00 0.00 N ATOM 135 NH2 ARG A 11 -11.542 -6.535 3.899 1.00 0.00 N ATOM 0 H ARG A 11 -11.094 -2.226 -2.382 1.00 0.00 H new ATOM 0 HA ARG A 11 -12.504 -0.604 -0.565 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.084 -1.253 1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.451 -2.279 1.093 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.033 -3.975 0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.640 -2.912 0.143 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.128 -3.927 2.109 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.314 -2.836 2.796 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.786 -5.058 1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.129 -4.422 4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.562 -5.761 5.229 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.326 -6.773 3.292 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.362 -7.085 4.739 1.00 0.00 H new ATOM 149 N GLY A 12 -10.096 0.514 0.058 1.00 0.00 N ATOM 150 CA GLY A 12 -8.954 1.395 -0.101 1.00 0.00 C ATOM 151 C GLY A 12 -7.625 0.677 0.060 1.00 0.00 C ATOM 152 O GLY A 12 -6.567 1.266 -0.161 1.00 0.00 O ATOM 0 H GLY A 12 -10.619 0.643 0.924 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.994 1.858 -1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.018 2.199 0.632 1.00 0.00 H new ATOM 156 N SER A 13 -7.674 -0.597 0.444 1.00 0.00 N ATOM 157 CA SER A 13 -6.463 -1.388 0.632 1.00 0.00 C ATOM 158 C SER A 13 -5.622 -1.412 -0.643 1.00 0.00 C ATOM 159 O SER A 13 -5.857 -0.632 -1.567 1.00 0.00 O ATOM 160 CB SER A 13 -6.822 -2.816 1.047 1.00 0.00 C ATOM 161 OG SER A 13 -7.390 -3.535 -0.034 1.00 0.00 O ATOM 0 H SER A 13 -8.540 -1.102 0.631 1.00 0.00 H new ATOM 0 HA SER A 13 -5.875 -0.923 1.423 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.928 -3.331 1.400 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.525 -2.790 1.880 1.00 0.00 H new ATOM 0 HG SER A 13 -7.609 -4.445 0.257 1.00 0.00 H new ATOM 167 N SER A 14 -4.643 -2.310 -0.689 1.00 0.00 N ATOM 168 CA SER A 14 -3.776 -2.430 -1.848 1.00 0.00 C ATOM 169 C SER A 14 -3.387 -3.886 -2.093 1.00 0.00 C ATOM 170 O SER A 14 -2.928 -4.579 -1.185 1.00 0.00 O ATOM 171 CB SER A 14 -2.522 -1.571 -1.666 1.00 0.00 C ATOM 172 OG SER A 14 -2.545 -0.448 -2.529 1.00 0.00 O ATOM 0 H SER A 14 -4.433 -2.964 0.065 1.00 0.00 H new ATOM 0 HA SER A 14 -4.325 -2.073 -2.719 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.453 -1.237 -0.631 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.634 -2.170 -1.867 1.00 0.00 H new ATOM 0 HG SER A 14 -2.615 0.372 -1.997 1.00 0.00 H new ATOM 178 N TRP A 15 -3.569 -4.336 -3.331 1.00 0.00 N ATOM 179 CA TRP A 15 -3.237 -5.705 -3.710 1.00 0.00 C ATOM 180 C TRP A 15 -1.781 -6.020 -3.366 1.00 0.00 C ATOM 181 O TRP A 15 -0.976 -5.116 -3.148 1.00 0.00 O ATOM 182 CB TRP A 15 -3.499 -5.905 -5.210 1.00 0.00 C ATOM 183 CG TRP A 15 -2.720 -7.028 -5.828 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.578 -6.920 -6.568 1.00 0.00 C ATOM 185 CD2 TRP A 15 -3.025 -8.426 -5.761 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.154 -8.164 -6.965 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.025 -9.104 -6.481 1.00 0.00 C ATOM 188 CE3 TRP A 15 -4.044 -9.170 -5.161 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.017 -10.489 -6.618 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -4.034 -10.545 -5.297 1.00 0.00 C ATOM 191 CH2 TRP A 15 -3.026 -11.192 -6.020 1.00 0.00 C ATOM 0 H TRP A 15 -3.946 -3.770 -4.091 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.870 -6.392 -3.148 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.563 -6.091 -5.360 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.260 -4.980 -5.735 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -1.081 -5.991 -6.806 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.326 -8.357 -7.528 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.826 -8.679 -4.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.241 -10.991 -7.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.817 -11.130 -4.838 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.045 -12.268 -6.108 1.00 0.00 H new ATOM 202 N SER A 16 -1.448 -7.307 -3.318 1.00 0.00 N ATOM 203 CA SER A 16 -0.097 -7.734 -3.002 1.00 0.00 C ATOM 204 C SER A 16 0.362 -8.836 -3.952 1.00 0.00 C ATOM 205 O SER A 16 -0.335 -9.830 -4.147 1.00 0.00 O ATOM 206 CB SER A 16 -0.018 -8.224 -1.555 1.00 0.00 C ATOM 207 OG SER A 16 -0.873 -7.469 -0.713 1.00 0.00 O ATOM 0 H SER A 16 -2.100 -8.071 -3.495 1.00 0.00 H new ATOM 0 HA SER A 16 0.565 -6.877 -3.123 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.295 -9.277 -1.509 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.009 -8.148 -1.198 1.00 0.00 H new ATOM 0 HG SER A 16 -1.800 -7.760 -0.842 1.00 0.00 H new ATOM 213 N ALA A 17 1.539 -8.650 -4.540 1.00 0.00 N ATOM 214 CA ALA A 17 2.089 -9.629 -5.470 1.00 0.00 C ATOM 215 C ALA A 17 3.067 -10.570 -4.771 1.00 0.00 C ATOM 216 O ALA A 17 3.329 -11.673 -5.250 1.00 0.00 O ATOM 217 CB ALA A 17 2.772 -8.924 -6.633 1.00 0.00 C ATOM 0 H ALA A 17 2.129 -7.832 -4.389 1.00 0.00 H new ATOM 0 HA ALA A 17 1.264 -10.229 -5.854 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.178 -9.666 -7.320 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.047 -8.302 -7.158 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.580 -8.298 -6.255 1.00 0.00 H new ATOM 223 N ASP A 18 3.607 -10.129 -3.638 1.00 0.00 N ATOM 224 CA ASP A 18 4.557 -10.935 -2.876 1.00 0.00 C ATOM 225 C ASP A 18 3.980 -12.314 -2.569 1.00 0.00 C ATOM 226 O ASP A 18 4.703 -13.310 -2.551 1.00 0.00 O ATOM 227 CB ASP A 18 4.931 -10.224 -1.575 1.00 0.00 C ATOM 228 CG ASP A 18 6.123 -10.864 -0.890 1.00 0.00 C ATOM 229 OD1 ASP A 18 6.950 -11.481 -1.591 1.00 0.00 O ATOM 230 OD2 ASP A 18 6.227 -10.748 0.350 1.00 0.00 O ATOM 0 H ASP A 18 3.403 -9.218 -3.227 1.00 0.00 H new ATOM 0 HA ASP A 18 5.453 -11.065 -3.482 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.155 -9.178 -1.787 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.076 -10.236 -0.898 1.00 0.00 H new ATOM 235 N LEU A 19 2.673 -12.365 -2.331 1.00 0.00 N ATOM 236 CA LEU A 19 2.000 -13.622 -2.028 1.00 0.00 C ATOM 237 C LEU A 19 0.602 -13.660 -2.639 1.00 0.00 C ATOM 238 O LEU A 19 -0.258 -14.420 -2.195 1.00 0.00 O ATOM 239 CB LEU A 19 1.910 -13.828 -0.514 1.00 0.00 C ATOM 240 CG LEU A 19 1.438 -12.604 0.278 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.291 -12.974 1.205 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.593 -12.005 1.070 1.00 0.00 C ATOM 0 H LEU A 19 2.060 -11.550 -2.342 1.00 0.00 H new ATOM 0 HA LEU A 19 2.589 -14.428 -2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.229 -14.656 -0.315 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.891 -14.126 -0.144 1.00 0.00 H new ATOM 0 HG LEU A 19 1.078 -11.856 -0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.029 -12.091 1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.543 -13.356 0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.622 -13.741 1.906 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.241 -11.137 1.627 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.982 -12.749 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.384 -11.700 0.385 1.00 0.00 H new ATOM 254 N ASP A 20 0.385 -12.835 -3.661 1.00 0.00 N ATOM 255 CA ASP A 20 -0.908 -12.770 -4.340 1.00 0.00 C ATOM 256 C ASP A 20 -2.060 -12.743 -3.340 1.00 0.00 C ATOM 257 O ASP A 20 -2.717 -13.757 -3.105 1.00 0.00 O ATOM 258 CB ASP A 20 -1.069 -13.957 -5.290 1.00 0.00 C ATOM 259 CG ASP A 20 -0.479 -13.686 -6.660 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.602 -13.064 -6.728 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.097 -14.096 -7.666 1.00 0.00 O ATOM 0 H ASP A 20 1.089 -12.201 -4.038 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.936 -11.844 -4.915 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.587 -14.833 -4.857 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.128 -14.194 -5.394 1.00 0.00 H new ATOM 266 N LYS A 21 -2.298 -11.574 -2.755 1.00 0.00 N ATOM 267 CA LYS A 21 -3.368 -11.413 -1.779 1.00 0.00 C ATOM 268 C LYS A 21 -3.531 -9.948 -1.387 1.00 0.00 C ATOM 269 O LYS A 21 -2.547 -9.228 -1.218 1.00 0.00 O ATOM 270 CB LYS A 21 -3.086 -12.257 -0.535 1.00 0.00 C ATOM 271 CG LYS A 21 -3.733 -13.635 -0.571 1.00 0.00 C ATOM 272 CD LYS A 21 -4.664 -13.852 0.614 1.00 0.00 C ATOM 273 CE LYS A 21 -4.460 -15.223 1.242 1.00 0.00 C ATOM 274 NZ LYS A 21 -5.751 -15.935 1.455 1.00 0.00 N ATOM 0 H LYS A 21 -1.764 -10.725 -2.940 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.296 -11.754 -2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.008 -12.374 -0.423 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.442 -11.721 0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.293 -13.750 -1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.958 -14.401 -0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.488 -13.079 1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.699 -13.751 0.288 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.816 -15.824 0.600 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.945 -15.112 2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.568 -16.864 1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.356 -15.374 2.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.231 -16.064 0.542 1.00 0.00 H new ATOM 288 N CYS A 22 -4.778 -9.514 -1.245 1.00 0.00 N ATOM 289 CA CYS A 22 -5.068 -8.135 -0.871 1.00 0.00 C ATOM 290 C CYS A 22 -4.574 -7.840 0.541 1.00 0.00 C ATOM 291 O CYS A 22 -4.373 -8.753 1.342 1.00 0.00 O ATOM 292 CB CYS A 22 -6.572 -7.865 -0.963 1.00 0.00 C ATOM 293 SG CYS A 22 -7.574 -8.842 0.202 1.00 0.00 S ATOM 0 H CYS A 22 -5.604 -10.097 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.544 -7.478 -1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.752 -6.806 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.907 -8.075 -1.979 1.00 0.00 H new ATOM 298 N MET A 23 -4.384 -6.560 0.840 1.00 0.00 N ATOM 299 CA MET A 23 -3.918 -6.146 2.156 1.00 0.00 C ATOM 300 C MET A 23 -4.046 -4.635 2.328 1.00 0.00 C ATOM 301 O MET A 23 -3.734 -3.867 1.418 1.00 0.00 O ATOM 302 CB MET A 23 -2.464 -6.580 2.366 1.00 0.00 C ATOM 303 CG MET A 23 -2.269 -7.490 3.569 1.00 0.00 C ATOM 304 SD MET A 23 -0.952 -8.696 3.320 1.00 0.00 S ATOM 305 CE MET A 23 -0.342 -8.883 4.994 1.00 0.00 C ATOM 0 H MET A 23 -4.546 -5.792 0.188 1.00 0.00 H new ATOM 0 HA MET A 23 -4.543 -6.630 2.906 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.114 -7.094 1.471 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.842 -5.693 2.487 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.040 -6.884 4.445 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.202 -8.014 3.779 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.479 -9.600 5.004 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.013 -7.920 5.362 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.146 -9.243 5.636 1.00 0.00 H new ATOM 315 N ASP A 24 -4.510 -4.215 3.502 1.00 0.00 N ATOM 316 CA ASP A 24 -4.682 -2.798 3.794 1.00 0.00 C ATOM 317 C ASP A 24 -3.360 -2.048 3.672 1.00 0.00 C ATOM 318 O ASP A 24 -2.287 -2.649 3.705 1.00 0.00 O ATOM 319 CB ASP A 24 -5.261 -2.613 5.200 1.00 0.00 C ATOM 320 CG ASP A 24 -6.462 -1.688 5.214 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.576 -2.157 4.897 1.00 0.00 O ATOM 322 OD2 ASP A 24 -6.289 -0.496 5.539 1.00 0.00 O ATOM 0 H ASP A 24 -4.773 -4.838 4.266 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.378 -2.385 3.063 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.549 -3.584 5.602 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.490 -2.212 5.858 1.00 0.00 H new ATOM 327 N CYS A 25 -3.447 -0.729 3.528 1.00 0.00 N ATOM 328 CA CYS A 25 -2.260 0.107 3.400 1.00 0.00 C ATOM 329 C CYS A 25 -1.688 0.451 4.773 1.00 0.00 C ATOM 330 O CYS A 25 -0.477 0.605 4.931 1.00 0.00 O ATOM 331 CB CYS A 25 -2.594 1.390 2.638 1.00 0.00 C ATOM 332 SG CYS A 25 -3.522 1.116 1.094 1.00 0.00 S ATOM 0 H CYS A 25 -4.328 -0.217 3.497 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.509 -0.453 2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.175 2.045 3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.667 1.913 2.404 1.00 0.00 H new ATOM 337 N ALA A 26 -2.569 0.568 5.761 1.00 0.00 N ATOM 338 CA ALA A 26 -2.153 0.893 7.121 1.00 0.00 C ATOM 339 C ALA A 26 -1.646 -0.347 7.848 1.00 0.00 C ATOM 340 O ALA A 26 -2.430 -1.120 8.399 1.00 0.00 O ATOM 341 CB ALA A 26 -3.307 1.523 7.887 1.00 0.00 C ATOM 0 H ALA A 26 -3.575 0.443 5.646 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.334 1.610 7.066 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.984 1.761 8.900 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.623 2.436 7.383 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.142 0.824 7.927 1.00 0.00 H new ATOM 347 N SER A 27 -0.329 -0.531 7.846 1.00 0.00 N ATOM 348 CA SER A 27 0.286 -1.680 8.507 1.00 0.00 C ATOM 349 C SER A 27 1.798 -1.689 8.301 1.00 0.00 C ATOM 350 O SER A 27 2.550 -2.126 9.173 1.00 0.00 O ATOM 351 CB SER A 27 -0.317 -2.986 7.981 1.00 0.00 C ATOM 352 OG SER A 27 -0.591 -3.885 9.041 1.00 0.00 O ATOM 0 H SER A 27 0.333 0.100 7.395 1.00 0.00 H new ATOM 0 HA SER A 27 0.084 -1.597 9.575 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.236 -2.772 7.435 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.372 -3.450 7.275 1.00 0.00 H new ATOM 0 HG SER A 27 -0.977 -4.710 8.679 1.00 0.00 H new ATOM 358 N CYS A 28 2.238 -1.207 7.142 1.00 0.00 N ATOM 359 CA CYS A 28 3.656 -1.162 6.817 1.00 0.00 C ATOM 360 C CYS A 28 4.333 0.051 7.451 1.00 0.00 C ATOM 361 O CYS A 28 5.028 0.811 6.776 1.00 0.00 O ATOM 362 CB CYS A 28 3.848 -1.136 5.298 1.00 0.00 C ATOM 363 SG CYS A 28 4.140 -2.773 4.552 1.00 0.00 S ATOM 0 H CYS A 28 1.628 -0.841 6.411 1.00 0.00 H new ATOM 0 HA CYS A 28 4.122 -2.059 7.223 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.964 -0.693 4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.690 -0.486 5.061 1.00 0.00 H new ATOM 368 N ARG A 29 4.133 0.225 8.752 1.00 0.00 N ATOM 369 CA ARG A 29 4.735 1.341 9.473 1.00 0.00 C ATOM 370 C ARG A 29 6.206 1.063 9.784 1.00 0.00 C ATOM 371 O ARG A 29 6.904 1.915 10.333 1.00 0.00 O ATOM 372 CB ARG A 29 3.969 1.609 10.770 1.00 0.00 C ATOM 373 CG ARG A 29 3.962 3.072 11.183 1.00 0.00 C ATOM 374 CD ARG A 29 3.339 3.260 12.556 1.00 0.00 C ATOM 375 NE ARG A 29 4.019 4.297 13.328 1.00 0.00 N ATOM 376 CZ ARG A 29 3.487 4.901 14.389 1.00 0.00 C ATOM 377 NH1 ARG A 29 2.270 4.575 14.807 1.00 0.00 N ATOM 378 NH2 ARG A 29 4.175 5.833 15.035 1.00 0.00 N ATOM 0 H ARG A 29 3.560 -0.391 9.329 1.00 0.00 H new ATOM 0 HA ARG A 29 4.679 2.224 8.836 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.940 1.269 10.651 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.410 1.016 11.571 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.983 3.454 11.190 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.408 3.656 10.448 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.287 3.523 12.444 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.376 2.318 13.103 1.00 0.00 H new ATOM 0 HE ARG A 29 4.956 4.575 13.037 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.737 3.858 14.315 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.868 5.041 15.620 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.111 6.087 14.719 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.768 6.296 15.848 1.00 0.00 H new ATOM 392 N ALA A 30 6.671 -0.135 9.428 1.00 0.00 N ATOM 393 CA ALA A 30 8.056 -0.525 9.669 1.00 0.00 C ATOM 394 C ALA A 30 8.308 -1.962 9.217 1.00 0.00 C ATOM 395 O ALA A 30 9.409 -2.300 8.783 1.00 0.00 O ATOM 396 CB ALA A 30 8.404 -0.366 11.141 1.00 0.00 C ATOM 0 H ALA A 30 6.106 -0.851 8.971 1.00 0.00 H new ATOM 0 HA ALA A 30 8.698 0.133 9.083 1.00 0.00 H new ATOM 0 HB1 ALA A 30 9.441 -0.661 11.304 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.273 0.675 11.436 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.749 -0.998 11.740 1.00 0.00 H new ATOM 402 N ARG A 31 7.283 -2.803 9.326 1.00 0.00 N ATOM 403 CA ARG A 31 7.396 -4.203 8.934 1.00 0.00 C ATOM 404 C ARG A 31 7.468 -4.346 7.412 1.00 0.00 C ATOM 405 O ARG A 31 6.495 -4.069 6.711 1.00 0.00 O ATOM 406 CB ARG A 31 6.207 -4.999 9.473 1.00 0.00 C ATOM 407 CG ARG A 31 6.017 -4.865 10.975 1.00 0.00 C ATOM 408 CD ARG A 31 7.144 -5.538 11.742 1.00 0.00 C ATOM 409 NE ARG A 31 6.660 -6.227 12.936 1.00 0.00 N ATOM 410 CZ ARG A 31 6.359 -5.611 14.076 1.00 0.00 C ATOM 411 NH1 ARG A 31 6.490 -4.295 14.182 1.00 0.00 N ATOM 412 NH2 ARG A 31 5.924 -6.313 15.114 1.00 0.00 N ATOM 0 H ARG A 31 6.365 -2.538 9.683 1.00 0.00 H new ATOM 0 HA ARG A 31 8.318 -4.598 9.360 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.299 -4.667 8.969 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.342 -6.052 9.225 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.972 -3.810 11.244 1.00 0.00 H new ATOM 0 HG3 ARG A 31 5.064 -5.309 11.263 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.649 -6.252 11.091 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.883 -4.791 12.030 1.00 0.00 H new ATOM 0 HE ARG A 31 6.546 -7.240 12.893 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.823 -3.750 13.387 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.258 -3.828 15.059 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.820 -7.325 15.038 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.693 -5.841 15.988 1.00 0.00 H new ATOM 426 N PRO A 32 8.624 -4.785 6.880 1.00 0.00 N ATOM 427 CA PRO A 32 8.810 -4.964 5.437 1.00 0.00 C ATOM 428 C PRO A 32 8.164 -6.249 4.927 1.00 0.00 C ATOM 429 O PRO A 32 7.332 -6.849 5.609 1.00 0.00 O ATOM 430 CB PRO A 32 10.330 -5.034 5.297 1.00 0.00 C ATOM 431 CG PRO A 32 10.794 -5.630 6.581 1.00 0.00 C ATOM 432 CD PRO A 32 9.840 -5.142 7.640 1.00 0.00 C ATOM 0 HA PRO A 32 8.347 -4.167 4.855 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.623 -5.648 4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.760 -4.045 5.140 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.793 -6.719 6.528 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.815 -5.323 6.806 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.636 -5.914 8.382 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.243 -4.283 8.177 1.00 0.00 H new ATOM 440 N HIS A 33 8.551 -6.665 3.723 1.00 0.00 N ATOM 441 CA HIS A 33 8.013 -7.880 3.116 1.00 0.00 C ATOM 442 C HIS A 33 6.537 -7.708 2.767 1.00 0.00 C ATOM 443 O HIS A 33 5.679 -8.431 3.273 1.00 0.00 O ATOM 444 CB HIS A 33 8.201 -9.079 4.052 1.00 0.00 C ATOM 445 CG HIS A 33 9.413 -9.900 3.736 1.00 0.00 C ATOM 446 ND1 HIS A 33 10.411 -10.153 4.655 1.00 0.00 N ATOM 447 CD2 HIS A 33 9.787 -10.528 2.595 1.00 0.00 C ATOM 448 CE1 HIS A 33 11.345 -10.899 4.092 1.00 0.00 C ATOM 449 NE2 HIS A 33 10.990 -11.141 2.844 1.00 0.00 N ATOM 0 H HIS A 33 9.237 -6.177 3.147 1.00 0.00 H new ATOM 0 HA HIS A 33 8.563 -8.067 2.194 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.273 -8.720 5.079 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.317 -9.715 3.997 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.241 -10.543 1.663 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.246 -11.251 4.572 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.523 -11.694 2.173 1.00 0.00 H new ATOM 458 N SER A 34 6.252 -6.749 1.893 1.00 0.00 N ATOM 459 CA SER A 34 4.886 -6.484 1.467 1.00 0.00 C ATOM 460 C SER A 34 4.861 -5.680 0.172 1.00 0.00 C ATOM 461 O SER A 34 5.640 -4.743 -0.005 1.00 0.00 O ATOM 462 CB SER A 34 4.119 -5.734 2.556 1.00 0.00 C ATOM 463 OG SER A 34 3.721 -6.610 3.596 1.00 0.00 O ATOM 0 H SER A 34 6.952 -6.142 1.466 1.00 0.00 H new ATOM 0 HA SER A 34 4.403 -7.445 1.288 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.745 -4.940 2.965 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.240 -5.256 2.123 1.00 0.00 H new ATOM 0 HG SER A 34 2.798 -6.410 3.857 1.00 0.00 H new ATOM 469 N ASP A 35 3.962 -6.055 -0.731 1.00 0.00 N ATOM 470 CA ASP A 35 3.832 -5.376 -2.008 1.00 0.00 C ATOM 471 C ASP A 35 2.639 -4.422 -2.010 1.00 0.00 C ATOM 472 O ASP A 35 2.537 -3.547 -2.871 1.00 0.00 O ATOM 473 CB ASP A 35 3.687 -6.395 -3.139 1.00 0.00 C ATOM 474 CG ASP A 35 5.026 -6.833 -3.698 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.939 -7.120 -2.895 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.163 -6.888 -4.937 1.00 0.00 O ATOM 0 H ASP A 35 3.311 -6.829 -0.598 1.00 0.00 H new ATOM 0 HA ASP A 35 4.737 -4.790 -2.167 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.147 -7.268 -2.771 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.086 -5.962 -3.939 1.00 0.00 H new ATOM 481 N PHE A 36 1.735 -4.594 -1.047 1.00 0.00 N ATOM 482 CA PHE A 36 0.554 -3.743 -0.952 1.00 0.00 C ATOM 483 C PHE A 36 0.928 -2.332 -0.513 1.00 0.00 C ATOM 484 O PHE A 36 0.463 -1.349 -1.091 1.00 0.00 O ATOM 485 CB PHE A 36 -0.463 -4.344 0.021 1.00 0.00 C ATOM 486 CG PHE A 36 0.111 -4.675 1.370 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.188 -3.708 2.359 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.569 -5.952 1.647 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.713 -4.010 3.602 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.094 -6.260 2.888 1.00 0.00 C ATOM 491 CZ PHE A 36 1.167 -5.287 3.867 1.00 0.00 C ATOM 0 H PHE A 36 1.799 -5.312 -0.325 1.00 0.00 H new ATOM 0 HA PHE A 36 0.103 -3.685 -1.943 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.287 -3.643 0.149 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.881 -5.250 -0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.166 -2.708 2.157 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.515 -6.716 0.885 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.768 -3.248 4.365 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.447 -7.260 3.093 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.578 -5.525 4.837 1.00 0.00 H new ATOM 501 N CYS A 37 1.772 -2.236 0.508 1.00 0.00 N ATOM 502 CA CYS A 37 2.206 -0.939 1.016 1.00 0.00 C ATOM 503 C CYS A 37 3.209 -0.291 0.065 1.00 0.00 C ATOM 504 O CYS A 37 3.367 0.930 0.055 1.00 0.00 O ATOM 505 CB CYS A 37 2.821 -1.083 2.410 1.00 0.00 C ATOM 506 SG CYS A 37 4.062 -2.409 2.556 1.00 0.00 S ATOM 0 H CYS A 37 2.168 -3.037 0.999 1.00 0.00 H new ATOM 0 HA CYS A 37 1.329 -0.296 1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.285 -0.137 2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.022 -1.270 3.128 1.00 0.00 H new ATOM 511 N LEU A 38 3.883 -1.114 -0.733 1.00 0.00 N ATOM 512 CA LEU A 38 4.865 -0.617 -1.687 1.00 0.00 C ATOM 513 C LEU A 38 4.208 0.300 -2.715 1.00 0.00 C ATOM 514 O LEU A 38 4.852 1.194 -3.264 1.00 0.00 O ATOM 515 CB LEU A 38 5.555 -1.786 -2.394 1.00 0.00 C ATOM 516 CG LEU A 38 6.556 -1.388 -3.480 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.748 -2.333 -3.480 1.00 0.00 C ATOM 518 CD2 LEU A 38 5.883 -1.375 -4.844 1.00 0.00 C ATOM 0 H LEU A 38 3.766 -2.127 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 38 5.611 -0.042 -1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.073 -2.387 -1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.791 -2.422 -2.841 1.00 0.00 H new ATOM 0 HG LEU A 38 6.917 -0.382 -3.265 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.449 -2.034 -4.259 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.244 -2.293 -2.510 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.406 -3.350 -3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.609 -1.090 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.494 -2.369 -5.067 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.063 -0.657 -4.838 1.00 0.00 H new ATOM 530 N GLY A 39 2.923 0.073 -2.971 1.00 0.00 N ATOM 531 CA GLY A 39 2.203 0.888 -3.931 1.00 0.00 C ATOM 532 C GLY A 39 1.368 1.966 -3.265 1.00 0.00 C ATOM 533 O GLY A 39 1.337 3.107 -3.724 1.00 0.00 O ATOM 0 H GLY A 39 2.368 -0.661 -2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.914 1.353 -4.614 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.555 0.250 -4.532 1.00 0.00 H new ATOM 537 N CYS A 40 0.690 1.601 -2.183 1.00 0.00 N ATOM 538 CA CYS A 40 -0.148 2.544 -1.451 1.00 0.00 C ATOM 539 C CYS A 40 0.696 3.636 -0.797 1.00 0.00 C ATOM 540 O CYS A 40 0.211 4.738 -0.542 1.00 0.00 O ATOM 541 CB CYS A 40 -0.967 1.810 -0.388 1.00 0.00 C ATOM 542 SG CYS A 40 -2.677 2.417 -0.216 1.00 0.00 S ATOM 0 H CYS A 40 0.704 0.659 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.826 3.015 -2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.993 0.748 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.461 1.903 0.573 1.00 0.00 H new ATOM 547 N ALA A 41 1.961 3.321 -0.528 1.00 0.00 N ATOM 548 CA ALA A 41 2.870 4.277 0.097 1.00 0.00 C ATOM 549 C ALA A 41 2.938 5.577 -0.699 1.00 0.00 C ATOM 550 O ALA A 41 2.517 6.630 -0.221 1.00 0.00 O ATOM 551 CB ALA A 41 4.257 3.670 0.237 1.00 0.00 C ATOM 0 H ALA A 41 2.379 2.413 -0.733 1.00 0.00 H new ATOM 0 HA ALA A 41 2.484 4.511 1.089 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.925 4.393 0.704 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.201 2.774 0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.640 3.407 -0.749 1.00 0.00 H new ATOM 557 N ALA A 42 3.469 5.496 -1.913 1.00 0.00 N ATOM 558 CA ALA A 42 3.591 6.667 -2.773 1.00 0.00 C ATOM 559 C ALA A 42 3.715 6.262 -4.238 1.00 0.00 C ATOM 560 O ALA A 42 4.585 5.470 -4.603 1.00 0.00 O ATOM 561 CB ALA A 42 4.787 7.507 -2.353 1.00 0.00 C ATOM 0 H ALA A 42 3.822 4.632 -2.324 1.00 0.00 H new ATOM 0 HA ALA A 42 2.685 7.263 -2.664 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.866 8.378 -3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.657 7.835 -1.322 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.696 6.911 -2.432 1.00 0.00 H new ATOM 567 N ALA A 43 2.841 6.813 -5.075 1.00 0.00 N ATOM 568 CA ALA A 43 2.853 6.510 -6.501 1.00 0.00 C ATOM 569 C ALA A 43 1.857 7.385 -7.257 1.00 0.00 C ATOM 570 O ALA A 43 0.790 6.921 -7.658 1.00 0.00 O ATOM 571 CB ALA A 43 2.547 5.037 -6.730 1.00 0.00 C ATOM 0 H ALA A 43 2.116 7.471 -4.790 1.00 0.00 H new ATOM 0 HA ALA A 43 3.850 6.726 -6.885 1.00 0.00 H new ATOM 0 HB1 ALA A 43 2.559 4.825 -7.799 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.300 4.427 -6.230 1.00 0.00 H new ATOM 0 HB3 ALA A 43 1.563 4.803 -6.325 1.00 0.00 H new ATOM 577 N PRO A 44 2.194 8.670 -7.463 1.00 0.00 N ATOM 578 CA PRO A 44 1.324 9.611 -8.176 1.00 0.00 C ATOM 579 C PRO A 44 1.237 9.301 -9.670 1.00 0.00 C ATOM 580 O PRO A 44 2.208 9.484 -10.405 1.00 0.00 O ATOM 581 CB PRO A 44 2.005 10.964 -7.952 1.00 0.00 C ATOM 582 CG PRO A 44 3.439 10.633 -7.724 1.00 0.00 C ATOM 583 CD PRO A 44 3.450 9.304 -7.017 1.00 0.00 C ATOM 0 HA PRO A 44 0.296 9.570 -7.815 1.00 0.00 H new ATOM 0 HB2 PRO A 44 1.882 11.617 -8.816 1.00 0.00 H new ATOM 0 HB3 PRO A 44 1.578 11.485 -7.095 1.00 0.00 H new ATOM 0 HG2 PRO A 44 3.982 10.578 -8.668 1.00 0.00 H new ATOM 0 HG3 PRO A 44 3.926 11.400 -7.121 1.00 0.00 H new ATOM 0 HD2 PRO A 44 4.321 8.709 -7.293 1.00 0.00 H new ATOM 0 HD3 PRO A 44 3.477 9.425 -5.934 1.00 0.00 H new ATOM 591 N PRO A 45 0.071 8.825 -10.142 1.00 0.00 N ATOM 592 CA PRO A 45 -0.130 8.491 -11.557 1.00 0.00 C ATOM 593 C PRO A 45 -0.163 9.731 -12.445 1.00 0.00 C ATOM 594 O PRO A 45 -1.224 10.307 -12.682 1.00 0.00 O ATOM 595 CB PRO A 45 -1.488 7.788 -11.569 1.00 0.00 C ATOM 596 CG PRO A 45 -2.201 8.323 -10.376 1.00 0.00 C ATOM 597 CD PRO A 45 -1.142 8.573 -9.339 1.00 0.00 C ATOM 0 HA PRO A 45 0.683 7.880 -11.950 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.036 8.001 -12.487 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.374 6.706 -11.510 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.734 9.242 -10.619 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.943 7.611 -10.013 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -1.391 9.427 -8.708 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.016 7.715 -8.679 1.00 0.00 H new ATOM 605 N ALA A 46 1.005 10.134 -12.935 1.00 0.00 N ATOM 606 CA ALA A 46 1.108 11.303 -13.798 1.00 0.00 C ATOM 607 C ALA A 46 2.517 11.441 -14.369 1.00 0.00 C ATOM 608 O ALA A 46 3.504 11.254 -13.657 1.00 0.00 O ATOM 609 CB ALA A 46 0.723 12.560 -13.031 1.00 0.00 C ATOM 0 H ALA A 46 1.893 9.668 -12.749 1.00 0.00 H new ATOM 0 HA ALA A 46 0.417 11.172 -14.631 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.804 13.426 -13.688 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.303 12.469 -12.676 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.392 12.686 -12.180 1.00 0.00 H new ATOM 615 N PRO A 47 2.635 11.771 -15.669 1.00 0.00 N ATOM 616 CA PRO A 47 3.933 11.930 -16.328 1.00 0.00 C ATOM 617 C PRO A 47 4.613 13.244 -15.958 1.00 0.00 C ATOM 618 O PRO A 47 4.180 14.318 -16.375 1.00 0.00 O ATOM 619 CB PRO A 47 3.574 11.915 -17.812 1.00 0.00 C ATOM 620 CG PRO A 47 2.189 12.459 -17.868 1.00 0.00 C ATOM 621 CD PRO A 47 1.511 12.012 -16.598 1.00 0.00 C ATOM 0 HA PRO A 47 4.639 11.153 -16.036 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.264 12.527 -18.393 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.621 10.906 -18.221 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.200 13.546 -17.941 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.659 12.086 -18.744 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.832 12.775 -16.216 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.920 11.109 -16.755 1.00 0.00 H new ATOM 629 N PHE A 48 5.682 13.150 -15.173 1.00 0.00 N ATOM 630 CA PHE A 48 6.423 14.331 -14.747 1.00 0.00 C ATOM 631 C PHE A 48 7.746 14.442 -15.498 1.00 0.00 C ATOM 632 O PHE A 48 8.237 15.541 -15.754 1.00 0.00 O ATOM 633 CB PHE A 48 6.675 14.284 -13.238 1.00 0.00 C ATOM 634 CG PHE A 48 5.805 15.224 -12.455 1.00 0.00 C ATOM 635 CD1 PHE A 48 5.903 16.594 -12.639 1.00 0.00 C ATOM 636 CD2 PHE A 48 4.891 14.739 -11.534 1.00 0.00 C ATOM 637 CE1 PHE A 48 5.104 17.462 -11.919 1.00 0.00 C ATOM 638 CE2 PHE A 48 4.089 15.602 -10.811 1.00 0.00 C ATOM 639 CZ PHE A 48 4.196 16.966 -11.005 1.00 0.00 C ATOM 0 H PHE A 48 6.054 12.268 -14.819 1.00 0.00 H new ATOM 0 HA PHE A 48 5.823 15.211 -14.978 1.00 0.00 H new ATOM 0 HB2 PHE A 48 6.510 13.267 -12.882 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.721 14.524 -13.045 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.611 16.988 -13.353 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.804 13.674 -11.379 1.00 0.00 H new ATOM 0 HE1 PHE A 48 5.190 18.528 -12.071 1.00 0.00 H new ATOM 0 HE2 PHE A 48 3.380 15.211 -10.096 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.570 17.643 -10.442 1.00 0.00 H new ATOM 649 N ARG A 49 8.319 13.294 -15.849 1.00 0.00 N ATOM 650 CA ARG A 49 9.585 13.261 -16.570 1.00 0.00 C ATOM 651 C ARG A 49 9.365 12.904 -18.036 1.00 0.00 C ATOM 652 O ARG A 49 8.232 12.702 -18.473 1.00 0.00 O ATOM 653 CB ARG A 49 10.538 12.252 -15.925 1.00 0.00 C ATOM 654 CG ARG A 49 11.339 12.826 -14.768 1.00 0.00 C ATOM 655 CD ARG A 49 12.708 13.306 -15.222 1.00 0.00 C ATOM 656 NE ARG A 49 12.666 14.676 -15.729 1.00 0.00 N ATOM 657 CZ ARG A 49 13.741 15.448 -15.866 1.00 0.00 C ATOM 658 NH1 ARG A 49 14.943 14.991 -15.535 1.00 0.00 N ATOM 659 NH2 ARG A 49 13.615 16.682 -16.336 1.00 0.00 N ATOM 0 H ARG A 49 7.926 12.375 -15.645 1.00 0.00 H new ATOM 0 HA ARG A 49 10.030 14.255 -16.518 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.963 11.397 -15.569 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.227 11.879 -16.683 1.00 0.00 H new ATOM 0 HG2 ARG A 49 10.791 13.656 -14.321 1.00 0.00 H new ATOM 0 HG3 ARG A 49 11.456 12.068 -13.994 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.407 13.249 -14.388 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.085 12.643 -16.000 1.00 0.00 H new ATOM 0 HE ARG A 49 11.760 15.063 -15.993 1.00 0.00 H new ATOM 0 HH11 ARG A 49 15.046 14.043 -15.173 1.00 0.00 H new ATOM 0 HH12 ARG A 49 15.763 15.588 -15.643 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.694 17.039 -16.592 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.439 17.274 -16.441 1.00 0.00 H new ATOM 673 N LEU A 50 10.456 12.827 -18.792 1.00 0.00 N ATOM 674 CA LEU A 50 10.381 12.494 -20.211 1.00 0.00 C ATOM 675 C LEU A 50 11.515 11.556 -20.610 1.00 0.00 C ATOM 676 O LEU A 50 12.561 11.518 -19.962 1.00 0.00 O ATOM 677 CB LEU A 50 10.430 13.768 -21.057 1.00 0.00 C ATOM 678 CG LEU A 50 9.338 13.878 -22.126 1.00 0.00 C ATOM 679 CD1 LEU A 50 8.384 15.018 -21.803 1.00 0.00 C ATOM 680 CD2 LEU A 50 9.953 14.071 -23.504 1.00 0.00 C ATOM 0 H LEU A 50 11.402 12.990 -18.446 1.00 0.00 H new ATOM 0 HA LEU A 50 9.435 11.984 -20.391 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.356 14.630 -20.394 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.403 13.824 -21.546 1.00 0.00 H new ATOM 0 HG LEU A 50 8.771 12.947 -22.131 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.616 15.079 -22.574 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.914 14.836 -20.836 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.937 15.956 -21.767 1.00 0.00 H new ATOM 0 HD21 LEU A 50 9.161 14.147 -24.249 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.548 14.985 -23.512 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.592 13.220 -23.740 1.00 0.00 H new ATOM 692 N LEU A 51 11.301 10.798 -21.680 1.00 0.00 N ATOM 693 CA LEU A 51 12.305 9.858 -22.167 1.00 0.00 C ATOM 694 C LEU A 51 12.505 10.008 -23.672 1.00 0.00 C ATOM 695 O LEU A 51 11.778 10.756 -24.324 1.00 0.00 O ATOM 696 CB LEU A 51 11.894 8.422 -21.829 1.00 0.00 C ATOM 697 CG LEU A 51 12.951 7.607 -21.082 1.00 0.00 C ATOM 698 CD1 LEU A 51 13.165 8.166 -19.685 1.00 0.00 C ATOM 699 CD2 LEU A 51 12.543 6.143 -21.015 1.00 0.00 C ATOM 0 H LEU A 51 10.440 10.816 -22.227 1.00 0.00 H new ATOM 0 HA LEU A 51 13.250 10.081 -21.672 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.987 8.452 -21.226 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.644 7.904 -22.755 1.00 0.00 H new ATOM 0 HG LEU A 51 13.892 7.678 -21.628 1.00 0.00 H new ATOM 0 HD11 LEU A 51 13.920 7.574 -19.168 1.00 0.00 H new ATOM 0 HD12 LEU A 51 13.500 9.201 -19.755 1.00 0.00 H new ATOM 0 HD13 LEU A 51 12.228 8.125 -19.129 1.00 0.00 H new ATOM 0 HD21 LEU A 51 13.306 5.577 -20.480 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.591 6.054 -20.491 1.00 0.00 H new ATOM 0 HD23 LEU A 51 12.439 5.748 -22.025 1.00 0.00 H new ATOM 711 N TRP A 52 13.500 9.283 -24.200 1.00 0.00 N ATOM 712 CA TRP A 52 13.854 9.286 -25.632 1.00 0.00 C ATOM 713 C TRP A 52 15.070 10.182 -25.911 1.00 0.00 C ATOM 714 O TRP A 52 16.120 9.683 -26.315 1.00 0.00 O ATOM 715 CB TRP A 52 12.676 9.685 -26.540 1.00 0.00 C ATOM 716 CG TRP A 52 12.315 8.633 -27.546 1.00 0.00 C ATOM 717 CD1 TRP A 52 11.061 8.324 -27.988 1.00 0.00 C ATOM 718 CD2 TRP A 52 13.212 7.752 -28.235 1.00 0.00 C ATOM 719 NE1 TRP A 52 11.122 7.306 -28.908 1.00 0.00 N ATOM 720 CE2 TRP A 52 12.430 6.939 -29.078 1.00 0.00 C ATOM 721 CE3 TRP A 52 14.598 7.572 -28.224 1.00 0.00 C ATOM 722 CZ2 TRP A 52 12.990 5.962 -29.899 1.00 0.00 C ATOM 723 CZ3 TRP A 52 15.151 6.603 -29.038 1.00 0.00 C ATOM 724 CH2 TRP A 52 14.348 5.808 -29.866 1.00 0.00 C ATOM 0 H TRP A 52 14.091 8.669 -23.640 1.00 0.00 H new ATOM 0 HA TRP A 52 14.115 8.256 -25.876 1.00 0.00 H new ATOM 0 HB2 TRP A 52 11.805 9.898 -25.920 1.00 0.00 H new ATOM 0 HB3 TRP A 52 12.927 10.607 -27.064 1.00 0.00 H new ATOM 0 HD1 TRP A 52 10.153 8.809 -27.662 1.00 0.00 H new ATOM 0 HE1 TRP A 52 10.323 6.891 -29.387 1.00 0.00 H new ATOM 0 HE3 TRP A 52 15.226 8.180 -27.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 12.373 5.348 -30.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 16.221 6.456 -29.036 1.00 0.00 H new ATOM 0 HH2 TRP A 52 14.811 5.058 -30.491 1.00 0.00 H new ATOM 735 N PRO A 53 14.964 11.510 -25.706 1.00 0.00 N ATOM 736 CA PRO A 53 16.074 12.425 -25.950 1.00 0.00 C ATOM 737 C PRO A 53 16.986 12.571 -24.736 1.00 0.00 C ATOM 738 O PRO A 53 18.189 12.260 -24.860 1.00 0.00 O ATOM 739 CB PRO A 53 15.361 13.738 -26.249 1.00 0.00 C ATOM 740 CG PRO A 53 14.120 13.693 -25.421 1.00 0.00 C ATOM 741 CD PRO A 53 13.772 12.234 -25.223 1.00 0.00 C ATOM 742 OXT PRO A 53 16.490 12.997 -23.672 1.00 0.00 O ATOM 0 HA PRO A 53 16.731 12.081 -26.749 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.982 14.594 -25.986 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.126 13.828 -27.310 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.279 14.185 -24.461 1.00 0.00 H new ATOM 0 HG3 PRO A 53 13.305 14.220 -25.918 1.00 0.00 H new ATOM 0 HD2 PRO A 53 13.568 12.012 -24.176 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.882 11.957 -25.787 1.00 0.00 H new TER 750 PRO A 53