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+ -173:sc= 0 (180deg=-0.04) 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 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 116:sc= -0.708 USER MOD Single : A 14 SER OG : rot 44:sc= -0.783 USER MOD Single : A 16 SER OG : rot -160:sc= -0.211 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 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -100:sc= -0.315 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.824 -18.571 -15.383 1.00 0.00 N ATOM 2 CA GLU A 1 -10.406 -18.218 -15.115 1.00 0.00 C ATOM 3 C GLU A 1 -10.292 -17.249 -13.941 1.00 0.00 C ATOM 4 O GLU A 1 -9.416 -17.394 -13.088 1.00 0.00 O ATOM 5 CB GLU A 1 -9.812 -17.588 -16.376 1.00 0.00 C ATOM 6 CG GLU A 1 -9.385 -18.607 -17.421 1.00 0.00 C ATOM 7 CD GLU A 1 -8.114 -18.202 -18.143 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.023 -18.357 -17.556 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.211 -17.731 -19.296 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.865 -19.319 -16.105 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.269 -18.911 -14.507 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.332 -17.731 -15.726 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.857 -19.122 -14.852 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.547 -16.914 -16.816 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.950 -16.982 -16.098 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.234 -19.574 -16.940 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.187 -18.735 -18.148 1.00 0.00 H new ATOM 18 N GLN A 2 -11.181 -16.263 -13.907 1.00 0.00 N ATOM 19 CA GLN A 2 -11.180 -15.270 -12.840 1.00 0.00 C ATOM 20 C GLN A 2 -11.979 -15.763 -11.636 1.00 0.00 C ATOM 21 O GLN A 2 -12.865 -16.606 -11.771 1.00 0.00 O ATOM 22 CB GLN A 2 -11.757 -13.945 -13.347 1.00 0.00 C ATOM 23 CG GLN A 2 -10.777 -12.787 -13.273 1.00 0.00 C ATOM 24 CD GLN A 2 -10.843 -11.889 -14.494 1.00 0.00 C ATOM 25 OE1 GLN A 2 -9.986 -11.957 -15.376 1.00 0.00 O ATOM 26 NE2 GLN A 2 -11.863 -11.041 -14.551 1.00 0.00 N ATOM 0 H GLN A 2 -11.912 -16.130 -14.606 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.149 -15.111 -12.526 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.080 -14.071 -14.380 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.644 -13.697 -12.763 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.984 -12.197 -12.381 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.765 -13.178 -13.168 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.550 -11.018 -13.798 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.959 -10.412 -15.348 1.00 0.00 H new ATOM 35 N ALA A 3 -11.659 -15.230 -10.462 1.00 0.00 N ATOM 36 CA ALA A 3 -12.348 -15.615 -9.236 1.00 0.00 C ATOM 37 C ALA A 3 -13.631 -14.810 -9.051 1.00 0.00 C ATOM 38 O ALA A 3 -13.719 -13.660 -9.482 1.00 0.00 O ATOM 39 CB ALA A 3 -11.430 -15.429 -8.036 1.00 0.00 C ATOM 0 H ALA A 3 -10.928 -14.531 -10.334 1.00 0.00 H new ATOM 0 HA ALA A 3 -12.619 -16.668 -9.315 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -11.956 -15.720 -7.127 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -10.543 -16.051 -8.157 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -11.133 -14.383 -7.964 1.00 0.00 H new ATOM 45 N PRO A 4 -14.649 -15.406 -8.407 1.00 0.00 N ATOM 46 CA PRO A 4 -15.932 -14.738 -8.169 1.00 0.00 C ATOM 47 C PRO A 4 -15.822 -13.623 -7.134 1.00 0.00 C ATOM 48 O PRO A 4 -16.588 -12.660 -7.159 1.00 0.00 O ATOM 49 CB PRO A 4 -16.827 -15.864 -7.649 1.00 0.00 C ATOM 50 CG PRO A 4 -15.887 -16.845 -7.041 1.00 0.00 C ATOM 51 CD PRO A 4 -14.628 -16.777 -7.861 1.00 0.00 C ATOM 0 HA PRO A 4 -16.312 -14.254 -9.068 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -17.542 -15.494 -6.915 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -17.404 -16.316 -8.456 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.687 -16.599 -5.998 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.309 -17.850 -7.056 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.742 -16.953 -7.252 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.624 -17.525 -8.654 1.00 0.00 H new ATOM 59 N GLY A 5 -14.864 -13.762 -6.222 1.00 0.00 N ATOM 60 CA GLY A 5 -14.671 -12.759 -5.190 1.00 0.00 C ATOM 61 C GLY A 5 -14.371 -11.388 -5.762 1.00 0.00 C ATOM 62 O GLY A 5 -13.944 -11.266 -6.910 1.00 0.00 O ATOM 0 H GLY A 5 -14.219 -14.551 -6.179 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -15.566 -12.703 -4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -13.852 -13.065 -4.539 1.00 0.00 H new ATOM 66 N THR A 6 -14.596 -10.353 -4.959 1.00 0.00 N ATOM 67 CA THR A 6 -14.347 -8.982 -5.391 1.00 0.00 C ATOM 68 C THR A 6 -13.946 -8.103 -4.212 1.00 0.00 C ATOM 69 O THR A 6 -14.290 -8.391 -3.065 1.00 0.00 O ATOM 70 CB THR A 6 -15.591 -8.407 -6.072 1.00 0.00 C ATOM 71 OG1 THR A 6 -16.768 -8.971 -5.523 1.00 0.00 O ATOM 72 CG2 THR A 6 -15.620 -8.644 -7.566 1.00 0.00 C ATOM 0 H THR A 6 -14.950 -10.437 -4.006 1.00 0.00 H new ATOM 0 HA THR A 6 -13.523 -8.996 -6.105 1.00 0.00 H new ATOM 0 HB THR A 6 -15.548 -7.333 -5.893 1.00 0.00 H new ATOM 0 HG1 THR A 6 -17.553 -8.590 -5.970 1.00 0.00 H new ATOM 0 HG21 THR A 6 -16.528 -8.211 -7.986 1.00 0.00 H new ATOM 0 HG22 THR A 6 -14.749 -8.176 -8.026 1.00 0.00 H new ATOM 0 HG23 THR A 6 -15.604 -9.716 -7.765 1.00 0.00 H new ATOM 80 N ALA A 7 -13.217 -7.030 -4.501 1.00 0.00 N ATOM 81 CA ALA A 7 -12.769 -6.109 -3.465 1.00 0.00 C ATOM 82 C ALA A 7 -12.432 -4.741 -4.056 1.00 0.00 C ATOM 83 O ALA A 7 -11.895 -4.650 -5.160 1.00 0.00 O ATOM 84 CB ALA A 7 -11.565 -6.681 -2.733 1.00 0.00 C ATOM 0 H ALA A 7 -12.924 -6.778 -5.445 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.583 -5.978 -2.752 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.242 -5.981 -1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.837 -7.630 -2.271 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.752 -6.842 -3.441 1.00 0.00 H new ATOM 90 N PRO A 8 -12.743 -3.655 -3.327 1.00 0.00 N ATOM 91 CA PRO A 8 -12.471 -2.292 -3.788 1.00 0.00 C ATOM 92 C PRO A 8 -11.006 -1.899 -3.615 1.00 0.00 C ATOM 93 O PRO A 8 -10.693 -0.905 -2.960 1.00 0.00 O ATOM 94 CB PRO A 8 -13.365 -1.441 -2.888 1.00 0.00 C ATOM 95 CG PRO A 8 -13.456 -2.212 -1.617 1.00 0.00 C ATOM 96 CD PRO A 8 -13.389 -3.669 -1.999 1.00 0.00 C ATOM 0 HA PRO A 8 -12.668 -2.170 -4.853 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.936 -0.453 -2.723 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -14.349 -1.291 -3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.640 -1.949 -0.944 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -14.386 -1.990 -1.093 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.809 -4.245 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.381 -4.118 -2.042 1.00 0.00 H new ATOM 104 N CYS A 9 -10.112 -2.685 -4.208 1.00 0.00 N ATOM 105 CA CYS A 9 -8.682 -2.418 -4.118 1.00 0.00 C ATOM 106 C CYS A 9 -8.328 -1.115 -4.828 1.00 0.00 C ATOM 107 O CYS A 9 -9.205 -0.412 -5.330 1.00 0.00 O ATOM 108 CB CYS A 9 -7.887 -3.577 -4.721 1.00 0.00 C ATOM 109 SG CYS A 9 -8.033 -5.140 -3.796 1.00 0.00 S ATOM 0 H CYS A 9 -10.353 -3.511 -4.755 1.00 0.00 H new ATOM 0 HA CYS A 9 -8.420 -2.319 -3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -8.223 -3.740 -5.745 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.836 -3.294 -4.772 1.00 0.00 H new ATOM 114 N SER A 10 -7.036 -0.799 -4.867 1.00 0.00 N ATOM 115 CA SER A 10 -6.561 0.421 -5.515 1.00 0.00 C ATOM 116 C SER A 10 -6.997 1.659 -4.736 1.00 0.00 C ATOM 117 O SER A 10 -6.170 2.354 -4.145 1.00 0.00 O ATOM 118 CB SER A 10 -7.076 0.500 -6.954 1.00 0.00 C ATOM 119 OG SER A 10 -6.897 -0.733 -7.629 1.00 0.00 O ATOM 0 H SER A 10 -6.298 -1.372 -4.457 1.00 0.00 H new ATOM 0 HA SER A 10 -5.472 0.389 -5.531 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.133 0.766 -6.951 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.550 1.291 -7.489 1.00 0.00 H new ATOM 0 HG SER A 10 -7.236 -0.656 -8.545 1.00 0.00 H new ATOM 125 N ARG A 11 -8.299 1.928 -4.736 1.00 0.00 N ATOM 126 CA ARG A 11 -8.840 3.081 -4.026 1.00 0.00 C ATOM 127 C ARG A 11 -8.744 2.883 -2.517 1.00 0.00 C ATOM 128 O ARG A 11 -9.754 2.699 -1.838 1.00 0.00 O ATOM 129 CB ARG A 11 -10.296 3.319 -4.432 1.00 0.00 C ATOM 130 CG ARG A 11 -10.519 3.309 -5.936 1.00 0.00 C ATOM 131 CD ARG A 11 -10.545 4.717 -6.505 1.00 0.00 C ATOM 132 NE ARG A 11 -9.206 5.294 -6.601 1.00 0.00 N ATOM 133 CZ ARG A 11 -8.899 6.333 -7.374 1.00 0.00 C ATOM 134 NH1 ARG A 11 -9.833 6.913 -8.118 1.00 0.00 N ATOM 135 NH2 ARG A 11 -7.656 6.794 -7.402 1.00 0.00 N ATOM 0 H ARG A 11 -8.998 1.364 -5.219 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.248 3.955 -4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.922 2.552 -3.975 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.624 4.278 -4.031 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.728 2.735 -6.418 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.460 2.807 -6.162 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.004 4.700 -7.493 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.169 5.351 -5.875 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.462 4.876 -6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.791 6.563 -8.099 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.593 7.709 -8.709 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.935 6.352 -6.831 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.421 7.590 -7.994 1.00 0.00 H new ATOM 149 N GLY A 12 -7.520 2.918 -1.999 1.00 0.00 N ATOM 150 CA GLY A 12 -7.310 2.738 -0.574 1.00 0.00 C ATOM 151 C GLY A 12 -6.289 1.659 -0.273 1.00 0.00 C ATOM 152 O GLY A 12 -5.148 1.956 0.083 1.00 0.00 O ATOM 0 H GLY A 12 -6.669 3.068 -2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.979 3.680 -0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.257 2.481 -0.099 1.00 0.00 H new ATOM 156 N SER A 13 -6.696 0.402 -0.419 1.00 0.00 N ATOM 157 CA SER A 13 -5.807 -0.724 -0.162 1.00 0.00 C ATOM 158 C SER A 13 -4.780 -0.869 -1.282 1.00 0.00 C ATOM 159 O SER A 13 -4.599 0.042 -2.090 1.00 0.00 O ATOM 160 CB SER A 13 -6.615 -2.017 -0.021 1.00 0.00 C ATOM 161 OG SER A 13 -7.068 -2.475 -1.282 1.00 0.00 O ATOM 0 H SER A 13 -7.636 0.138 -0.714 1.00 0.00 H new ATOM 0 HA SER A 13 -5.277 -0.534 0.771 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.000 -2.785 0.449 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.468 -1.847 0.635 1.00 0.00 H new ATOM 0 HG SER A 13 -6.654 -3.340 -1.484 1.00 0.00 H new ATOM 167 N SER A 14 -4.111 -2.016 -1.327 1.00 0.00 N ATOM 168 CA SER A 14 -3.108 -2.272 -2.350 1.00 0.00 C ATOM 169 C SER A 14 -2.907 -3.770 -2.566 1.00 0.00 C ATOM 170 O SER A 14 -3.008 -4.563 -1.630 1.00 0.00 O ATOM 171 CB SER A 14 -1.781 -1.609 -1.973 1.00 0.00 C ATOM 172 OG SER A 14 -1.568 -0.429 -2.727 1.00 0.00 O ATOM 0 H SER A 14 -4.246 -2.782 -0.667 1.00 0.00 H new ATOM 0 HA SER A 14 -3.466 -1.841 -3.285 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.780 -1.370 -0.910 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.961 -2.306 -2.144 1.00 0.00 H new ATOM 0 HG SER A 14 -2.398 0.090 -2.763 1.00 0.00 H new ATOM 178 N TRP A 15 -2.624 -4.146 -3.810 1.00 0.00 N ATOM 179 CA TRP A 15 -2.407 -5.545 -4.163 1.00 0.00 C ATOM 180 C TRP A 15 -1.015 -6.004 -3.735 1.00 0.00 C ATOM 181 O TRP A 15 -0.121 -5.187 -3.515 1.00 0.00 O ATOM 182 CB TRP A 15 -2.597 -5.737 -5.674 1.00 0.00 C ATOM 183 CG TRP A 15 -1.970 -6.987 -6.220 1.00 0.00 C ATOM 184 CD1 TRP A 15 -0.834 -7.070 -6.973 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.442 -8.330 -6.057 1.00 0.00 C ATOM 186 NE1 TRP A 15 -0.572 -8.381 -7.288 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.544 -9.173 -6.737 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.536 -8.903 -5.402 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.708 -10.554 -6.781 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.697 -10.275 -5.445 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.786 -11.087 -6.130 1.00 0.00 C ATOM 0 H TRP A 15 -2.539 -3.498 -4.593 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.139 -6.155 -3.634 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.664 -5.753 -5.895 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.176 -4.876 -6.194 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.230 -6.228 -7.277 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.218 -8.711 -7.842 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.244 -8.284 -4.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.008 -11.183 -7.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.539 -10.727 -4.942 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.937 -12.156 -6.145 1.00 0.00 H new ATOM 202 N SER A 16 -0.839 -7.318 -3.623 1.00 0.00 N ATOM 203 CA SER A 16 0.436 -7.888 -3.227 1.00 0.00 C ATOM 204 C SER A 16 0.791 -9.083 -4.106 1.00 0.00 C ATOM 205 O SER A 16 -0.081 -9.858 -4.498 1.00 0.00 O ATOM 206 CB SER A 16 0.400 -8.314 -1.758 1.00 0.00 C ATOM 207 OG SER A 16 1.650 -8.089 -1.131 1.00 0.00 O ATOM 0 H SER A 16 -1.570 -8.007 -3.803 1.00 0.00 H new ATOM 0 HA SER A 16 1.201 -7.122 -3.354 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.378 -7.759 -1.234 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.140 -9.370 -1.689 1.00 0.00 H new ATOM 0 HG SER A 16 1.714 -8.639 -0.322 1.00 0.00 H new ATOM 213 N ALA A 17 2.075 -9.223 -4.413 1.00 0.00 N ATOM 214 CA ALA A 17 2.543 -10.323 -5.247 1.00 0.00 C ATOM 215 C ALA A 17 3.263 -11.378 -4.414 1.00 0.00 C ATOM 216 O ALA A 17 3.316 -12.549 -4.791 1.00 0.00 O ATOM 217 CB ALA A 17 3.456 -9.800 -6.345 1.00 0.00 C ATOM 0 H ALA A 17 2.810 -8.590 -4.097 1.00 0.00 H new ATOM 0 HA ALA A 17 1.673 -10.794 -5.706 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.798 -10.632 -6.960 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.909 -9.090 -6.966 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.316 -9.302 -5.897 1.00 0.00 H new ATOM 223 N ASP A 18 3.818 -10.959 -3.280 1.00 0.00 N ATOM 224 CA ASP A 18 4.535 -11.871 -2.395 1.00 0.00 C ATOM 225 C ASP A 18 3.663 -13.066 -2.020 1.00 0.00 C ATOM 226 O ASP A 18 4.164 -14.167 -1.794 1.00 0.00 O ATOM 227 CB ASP A 18 4.988 -11.138 -1.131 1.00 0.00 C ATOM 228 CG ASP A 18 6.323 -11.640 -0.618 1.00 0.00 C ATOM 229 OD1 ASP A 18 6.342 -12.688 0.061 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.351 -10.987 -0.897 1.00 0.00 O ATOM 0 H ASP A 18 3.785 -9.994 -2.953 1.00 0.00 H new ATOM 0 HA ASP A 18 5.412 -12.238 -2.928 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.060 -10.071 -1.340 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.234 -11.260 -0.354 1.00 0.00 H new ATOM 235 N LEU A 19 2.353 -12.841 -1.957 1.00 0.00 N ATOM 236 CA LEU A 19 1.411 -13.899 -1.611 1.00 0.00 C ATOM 237 C LEU A 19 0.124 -13.777 -2.425 1.00 0.00 C ATOM 238 O LEU A 19 -0.902 -14.359 -2.077 1.00 0.00 O ATOM 239 CB LEU A 19 1.097 -13.854 -0.110 1.00 0.00 C ATOM 240 CG LEU A 19 0.307 -15.044 0.458 1.00 0.00 C ATOM 241 CD1 LEU A 19 -1.175 -14.709 0.547 1.00 0.00 C ATOM 242 CD2 LEU A 19 0.526 -16.302 -0.376 1.00 0.00 C ATOM 0 H LEU A 19 1.921 -11.936 -2.141 1.00 0.00 H new ATOM 0 HA LEU A 19 1.872 -14.858 -1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.038 -13.778 0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.536 -12.942 0.095 1.00 0.00 H new ATOM 0 HG LEU A 19 0.678 -15.243 1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.718 -15.564 0.951 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.315 -13.848 1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.555 -14.475 -0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.046 -17.126 0.051 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.195 -16.123 -1.399 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.586 -16.558 -0.377 1.00 0.00 H new ATOM 254 N ASP A 20 0.191 -13.023 -3.519 1.00 0.00 N ATOM 255 CA ASP A 20 -0.962 -12.821 -4.396 1.00 0.00 C ATOM 256 C ASP A 20 -2.242 -12.598 -3.594 1.00 0.00 C ATOM 257 O ASP A 20 -3.080 -13.492 -3.479 1.00 0.00 O ATOM 258 CB ASP A 20 -1.134 -14.019 -5.332 1.00 0.00 C ATOM 259 CG ASP A 20 -0.493 -13.791 -6.687 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.743 -13.939 -6.792 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.227 -13.463 -7.643 1.00 0.00 O ATOM 0 H ASP A 20 1.036 -12.539 -3.822 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.774 -11.926 -4.989 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.695 -14.903 -4.870 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.196 -14.223 -5.465 1.00 0.00 H new ATOM 266 N LYS A 21 -2.384 -11.398 -3.042 1.00 0.00 N ATOM 267 CA LYS A 21 -3.557 -11.055 -2.252 1.00 0.00 C ATOM 268 C LYS A 21 -3.582 -9.563 -1.935 1.00 0.00 C ATOM 269 O LYS A 21 -2.545 -8.960 -1.658 1.00 0.00 O ATOM 270 CB LYS A 21 -3.584 -11.869 -0.955 1.00 0.00 C ATOM 271 CG LYS A 21 -4.704 -12.895 -0.903 1.00 0.00 C ATOM 272 CD LYS A 21 -4.738 -13.612 0.437 1.00 0.00 C ATOM 273 CE LYS A 21 -5.956 -14.515 0.556 1.00 0.00 C ATOM 274 NZ LYS A 21 -6.428 -14.628 1.963 1.00 0.00 N ATOM 0 H LYS A 21 -1.699 -10.647 -3.128 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.443 -11.297 -2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.629 -12.380 -0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.687 -11.188 -0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.660 -12.401 -1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.570 -13.623 -1.703 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.831 -14.205 0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.748 -12.878 1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.761 -14.123 -0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.712 -15.506 0.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.259 -15.252 2.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.669 -15.026 2.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.686 -13.686 2.319 1.00 0.00 H new ATOM 288 N CYS A 22 -4.772 -8.974 -1.975 1.00 0.00 N ATOM 289 CA CYS A 22 -4.930 -7.553 -1.690 1.00 0.00 C ATOM 290 C CYS A 22 -4.832 -7.286 -0.191 1.00 0.00 C ATOM 291 O CYS A 22 -5.192 -8.134 0.625 1.00 0.00 O ATOM 292 CB CYS A 22 -6.272 -7.049 -2.225 1.00 0.00 C ATOM 293 SG CYS A 22 -6.201 -5.381 -2.956 1.00 0.00 S ATOM 0 H CYS A 22 -5.641 -9.458 -2.202 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.124 -7.015 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.637 -7.749 -2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.998 -7.047 -1.412 1.00 0.00 H new ATOM 298 N MET A 23 -4.345 -6.102 0.161 1.00 0.00 N ATOM 299 CA MET A 23 -4.201 -5.720 1.555 1.00 0.00 C ATOM 300 C MET A 23 -4.261 -4.204 1.711 1.00 0.00 C ATOM 301 O MET A 23 -3.775 -3.463 0.857 1.00 0.00 O ATOM 302 CB MET A 23 -2.886 -6.255 2.125 1.00 0.00 C ATOM 303 CG MET A 23 -3.023 -7.608 2.804 1.00 0.00 C ATOM 304 SD MET A 23 -2.609 -8.979 1.708 1.00 0.00 S ATOM 305 CE MET A 23 -1.208 -9.689 2.569 1.00 0.00 C ATOM 0 H MET A 23 -4.043 -5.390 -0.504 1.00 0.00 H new ATOM 0 HA MET A 23 -5.029 -6.158 2.112 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.156 -6.334 1.319 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.492 -5.536 2.843 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.374 -7.639 3.679 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.046 -7.729 3.161 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.838 -10.550 2.013 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.417 -8.944 2.653 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.516 -10.005 3.566 1.00 0.00 H new ATOM 315 N ASP A 24 -4.865 -3.750 2.803 1.00 0.00 N ATOM 316 CA ASP A 24 -4.995 -2.324 3.066 1.00 0.00 C ATOM 317 C ASP A 24 -3.628 -1.673 3.246 1.00 0.00 C ATOM 318 O ASP A 24 -2.595 -2.338 3.166 1.00 0.00 O ATOM 319 CB ASP A 24 -5.854 -2.089 4.311 1.00 0.00 C ATOM 320 CG ASP A 24 -6.831 -0.946 4.132 1.00 0.00 C ATOM 321 OD1 ASP A 24 -6.389 0.222 4.150 1.00 0.00 O ATOM 322 OD2 ASP A 24 -8.041 -1.217 3.973 1.00 0.00 O ATOM 0 H ASP A 24 -5.272 -4.350 3.520 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.482 -1.866 2.205 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.404 -3.000 4.546 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.206 -1.879 5.162 1.00 0.00 H new ATOM 327 N CYS A 25 -3.633 -0.366 3.488 1.00 0.00 N ATOM 328 CA CYS A 25 -2.397 0.385 3.678 1.00 0.00 C ATOM 329 C CYS A 25 -1.810 0.144 5.069 1.00 0.00 C ATOM 330 O CYS A 25 -0.639 0.430 5.315 1.00 0.00 O ATOM 331 CB CYS A 25 -2.654 1.880 3.473 1.00 0.00 C ATOM 332 SG CYS A 25 -1.451 2.698 2.375 1.00 0.00 S ATOM 0 H CYS A 25 -4.481 0.196 3.557 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.675 0.037 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.654 2.013 3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.640 2.376 4.443 1.00 0.00 H new ATOM 337 N ALA A 26 -2.630 -0.380 5.978 1.00 0.00 N ATOM 338 CA ALA A 26 -2.186 -0.652 7.339 1.00 0.00 C ATOM 339 C ALA A 26 -2.006 -2.148 7.573 1.00 0.00 C ATOM 340 O ALA A 26 -2.981 -2.892 7.672 1.00 0.00 O ATOM 341 CB ALA A 26 -3.174 -0.075 8.341 1.00 0.00 C ATOM 0 H ALA A 26 -3.603 -0.624 5.795 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.218 -0.172 7.480 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.830 -0.285 9.354 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.248 1.003 8.200 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.153 -0.529 8.189 1.00 0.00 H new ATOM 347 N SER A 27 -0.753 -2.580 7.665 1.00 0.00 N ATOM 348 CA SER A 27 -0.445 -3.988 7.891 1.00 0.00 C ATOM 349 C SER A 27 1.056 -4.200 8.068 1.00 0.00 C ATOM 350 O SER A 27 1.484 -4.998 8.902 1.00 0.00 O ATOM 351 CB SER A 27 -0.960 -4.838 6.727 1.00 0.00 C ATOM 352 OG SER A 27 -1.633 -5.993 7.199 1.00 0.00 O ATOM 0 H SER A 27 0.065 -1.976 7.587 1.00 0.00 H new ATOM 0 HA SER A 27 -0.945 -4.299 8.808 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.636 -4.245 6.111 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.126 -5.134 6.091 1.00 0.00 H new ATOM 0 HG SER A 27 -1.954 -6.519 6.437 1.00 0.00 H new ATOM 358 N CYS A 28 1.851 -3.485 7.278 1.00 0.00 N ATOM 359 CA CYS A 28 3.300 -3.599 7.347 1.00 0.00 C ATOM 360 C CYS A 28 3.875 -2.678 8.419 1.00 0.00 C ATOM 361 O CYS A 28 4.778 -1.884 8.153 1.00 0.00 O ATOM 362 CB CYS A 28 3.925 -3.277 5.988 1.00 0.00 C ATOM 363 SG CYS A 28 3.441 -1.658 5.311 1.00 0.00 S ATOM 0 H CYS A 28 1.513 -2.820 6.582 1.00 0.00 H new ATOM 0 HA CYS A 28 3.543 -4.627 7.615 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.010 -3.309 6.083 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.644 -4.054 5.278 1.00 0.00 H new ATOM 368 N ARG A 29 3.350 -2.791 9.634 1.00 0.00 N ATOM 369 CA ARG A 29 3.813 -1.972 10.747 1.00 0.00 C ATOM 370 C ARG A 29 4.747 -2.770 11.653 1.00 0.00 C ATOM 371 O ARG A 29 4.803 -2.541 12.861 1.00 0.00 O ATOM 372 CB ARG A 29 2.624 -1.446 11.553 1.00 0.00 C ATOM 373 CG ARG A 29 2.797 -0.012 12.028 1.00 0.00 C ATOM 374 CD ARG A 29 2.200 0.977 11.040 1.00 0.00 C ATOM 375 NE ARG A 29 2.172 2.335 11.576 1.00 0.00 N ATOM 376 CZ ARG A 29 1.941 3.420 10.840 1.00 0.00 C ATOM 377 NH1 ARG A 29 1.716 3.309 9.536 1.00 0.00 N ATOM 378 NH2 ARG A 29 1.935 4.618 11.408 1.00 0.00 N ATOM 0 H ARG A 29 2.603 -3.443 9.873 1.00 0.00 H new ATOM 0 HA ARG A 29 4.365 -1.125 10.339 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.724 -1.511 10.942 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.469 -2.090 12.418 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.320 0.110 13.000 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.857 0.202 12.164 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.780 0.963 10.117 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.187 0.667 10.784 1.00 0.00 H new ATOM 0 HE ARG A 29 2.340 2.460 12.574 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.720 2.390 9.094 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.539 4.143 8.976 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.107 4.709 12.409 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.758 5.449 10.844 1.00 0.00 H new ATOM 392 N ALA A 30 5.477 -3.708 11.057 1.00 0.00 N ATOM 393 CA ALA A 30 6.409 -4.544 11.802 1.00 0.00 C ATOM 394 C ALA A 30 7.199 -5.448 10.864 1.00 0.00 C ATOM 395 O ALA A 30 8.404 -5.635 11.032 1.00 0.00 O ATOM 396 CB ALA A 30 5.662 -5.375 12.835 1.00 0.00 C ATOM 0 H ALA A 30 5.440 -3.908 10.057 1.00 0.00 H new ATOM 0 HA ALA A 30 7.114 -3.892 12.318 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.370 -5.995 13.384 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.144 -4.713 13.529 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.935 -6.013 12.332 1.00 0.00 H new ATOM 402 N ARG A 31 6.510 -6.004 9.871 1.00 0.00 N ATOM 403 CA ARG A 31 7.143 -6.889 8.900 1.00 0.00 C ATOM 404 C ARG A 31 7.194 -6.230 7.522 1.00 0.00 C ATOM 405 O ARG A 31 6.217 -6.266 6.775 1.00 0.00 O ATOM 406 CB ARG A 31 6.383 -8.213 8.817 1.00 0.00 C ATOM 407 CG ARG A 31 6.847 -9.246 9.828 1.00 0.00 C ATOM 408 CD ARG A 31 6.124 -9.092 11.157 1.00 0.00 C ATOM 409 NE ARG A 31 7.024 -9.262 12.294 1.00 0.00 N ATOM 410 CZ ARG A 31 6.612 -9.383 13.554 1.00 0.00 C ATOM 411 NH1 ARG A 31 5.317 -9.355 13.842 1.00 0.00 N ATOM 412 NH2 ARG A 31 7.499 -9.534 14.530 1.00 0.00 N ATOM 0 H ARG A 31 5.512 -5.857 9.718 1.00 0.00 H new ATOM 0 HA ARG A 31 8.163 -7.085 9.230 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.320 -8.022 8.967 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.494 -8.624 7.814 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.673 -10.247 9.432 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.921 -9.147 9.984 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.661 -8.106 11.206 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.320 -9.825 11.219 1.00 0.00 H new ATOM 0 HE ARG A 31 8.027 -9.290 12.112 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.631 -9.240 13.096 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.008 -9.448 14.809 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.496 -9.557 14.314 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.184 -9.627 15.496 1.00 0.00 H new ATOM 426 N PRO A 32 8.338 -5.617 7.163 1.00 0.00 N ATOM 427 CA PRO A 32 8.499 -4.951 5.867 1.00 0.00 C ATOM 428 C PRO A 32 8.448 -5.933 4.701 1.00 0.00 C ATOM 429 O PRO A 32 8.051 -7.087 4.866 1.00 0.00 O ATOM 430 CB PRO A 32 9.885 -4.303 5.961 1.00 0.00 C ATOM 431 CG PRO A 32 10.604 -5.085 7.006 1.00 0.00 C ATOM 432 CD PRO A 32 9.556 -5.522 7.989 1.00 0.00 C ATOM 0 HA PRO A 32 7.696 -4.239 5.676 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.407 -4.347 5.005 1.00 0.00 H new ATOM 0 HB3 PRO A 32 9.811 -3.251 6.236 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.112 -5.945 6.569 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.367 -4.477 7.493 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.807 -6.479 8.447 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.438 -4.802 8.799 1.00 0.00 H new ATOM 440 N HIS A 33 8.850 -5.467 3.522 1.00 0.00 N ATOM 441 CA HIS A 33 8.849 -6.301 2.326 1.00 0.00 C ATOM 442 C HIS A 33 7.425 -6.689 1.938 1.00 0.00 C ATOM 443 O HIS A 33 7.088 -7.872 1.864 1.00 0.00 O ATOM 444 CB HIS A 33 9.699 -7.555 2.546 1.00 0.00 C ATOM 445 CG HIS A 33 11.099 -7.425 2.032 1.00 0.00 C ATOM 446 ND1 HIS A 33 12.048 -6.620 2.625 1.00 0.00 N ATOM 447 CD2 HIS A 33 11.710 -8.004 0.970 1.00 0.00 C ATOM 448 CE1 HIS A 33 13.181 -6.707 1.951 1.00 0.00 C ATOM 449 NE2 HIS A 33 13.003 -7.540 0.943 1.00 0.00 N ATOM 0 H HIS A 33 9.181 -4.514 3.370 1.00 0.00 H new ATOM 0 HA HIS A 33 9.283 -5.724 1.509 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.731 -7.780 3.612 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.218 -8.401 2.056 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.264 -8.700 0.275 1.00 0.00 H new ATOM 0 HE1 HIS A 33 14.097 -6.185 2.185 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.711 -7.798 0.255 1.00 0.00 H new ATOM 458 N SER A 34 6.593 -5.682 1.690 1.00 0.00 N ATOM 459 CA SER A 34 5.210 -5.908 1.308 1.00 0.00 C ATOM 460 C SER A 34 4.854 -5.116 0.056 1.00 0.00 C ATOM 461 O SER A 34 4.910 -3.886 0.049 1.00 0.00 O ATOM 462 CB SER A 34 4.270 -5.528 2.454 1.00 0.00 C ATOM 463 OG SER A 34 4.848 -4.531 3.280 1.00 0.00 O ATOM 0 H SER A 34 6.858 -4.699 1.748 1.00 0.00 H new ATOM 0 HA SER A 34 5.090 -6.969 1.089 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.325 -5.166 2.048 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.043 -6.412 3.050 1.00 0.00 H new ATOM 0 HG SER A 34 5.221 -4.948 4.084 1.00 0.00 H new ATOM 469 N ASP A 35 4.489 -5.829 -1.004 1.00 0.00 N ATOM 470 CA ASP A 35 4.125 -5.196 -2.265 1.00 0.00 C ATOM 471 C ASP A 35 2.851 -4.369 -2.119 1.00 0.00 C ATOM 472 O ASP A 35 2.622 -3.426 -2.878 1.00 0.00 O ATOM 473 CB ASP A 35 3.941 -6.256 -3.354 1.00 0.00 C ATOM 474 CG ASP A 35 4.878 -6.048 -4.528 1.00 0.00 C ATOM 475 OD1 ASP A 35 6.100 -5.940 -4.300 1.00 0.00 O ATOM 476 OD2 ASP A 35 4.389 -5.995 -5.676 1.00 0.00 O ATOM 0 H ASP A 35 4.438 -6.848 -1.014 1.00 0.00 H new ATOM 0 HA ASP A 35 4.935 -4.525 -2.552 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.111 -7.244 -2.927 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.910 -6.235 -3.707 1.00 0.00 H new ATOM 481 N PHE A 36 2.021 -4.726 -1.144 1.00 0.00 N ATOM 482 CA PHE A 36 0.770 -4.014 -0.908 1.00 0.00 C ATOM 483 C PHE A 36 0.997 -2.725 -0.117 1.00 0.00 C ATOM 484 O PHE A 36 0.055 -1.977 0.143 1.00 0.00 O ATOM 485 CB PHE A 36 -0.221 -4.915 -0.167 1.00 0.00 C ATOM 486 CG PHE A 36 0.180 -5.218 1.250 1.00 0.00 C ATOM 487 CD1 PHE A 36 1.057 -6.253 1.530 1.00 0.00 C ATOM 488 CD2 PHE A 36 -0.321 -4.465 2.300 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.427 -6.532 2.833 1.00 0.00 C ATOM 490 CE2 PHE A 36 0.045 -4.740 3.603 1.00 0.00 C ATOM 491 CZ PHE A 36 0.920 -5.775 3.871 1.00 0.00 C ATOM 0 H PHE A 36 2.192 -5.503 -0.505 1.00 0.00 H new ATOM 0 HA PHE A 36 0.355 -3.743 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.201 -4.437 -0.164 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.325 -5.852 -0.714 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.456 -6.848 0.722 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -1.005 -3.654 2.097 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.112 -7.341 3.039 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -0.353 -4.146 4.412 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.207 -5.992 4.889 1.00 0.00 H new ATOM 501 N CYS A 37 2.245 -2.466 0.261 1.00 0.00 N ATOM 502 CA CYS A 37 2.575 -1.266 1.018 1.00 0.00 C ATOM 503 C CYS A 37 3.371 -0.287 0.163 1.00 0.00 C ATOM 504 O CYS A 37 3.140 0.922 0.207 1.00 0.00 O ATOM 505 CB CYS A 37 3.366 -1.628 2.276 1.00 0.00 C ATOM 506 SG CYS A 37 2.324 -2.131 3.684 1.00 0.00 S ATOM 0 H CYS A 37 3.041 -3.070 0.056 1.00 0.00 H new ATOM 0 HA CYS A 37 1.642 -0.786 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.056 -2.438 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.971 -0.771 2.572 1.00 0.00 H new ATOM 511 N LEU A 38 4.306 -0.815 -0.621 1.00 0.00 N ATOM 512 CA LEU A 38 5.129 0.018 -1.490 1.00 0.00 C ATOM 513 C LEU A 38 4.269 0.700 -2.550 1.00 0.00 C ATOM 514 O LEU A 38 4.595 1.788 -3.024 1.00 0.00 O ATOM 515 CB LEU A 38 6.220 -0.821 -2.158 1.00 0.00 C ATOM 516 CG LEU A 38 5.714 -1.990 -3.005 1.00 0.00 C ATOM 517 CD1 LEU A 38 5.221 -1.497 -4.359 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.809 -3.031 -3.181 1.00 0.00 C ATOM 0 H LEU A 38 4.512 -1.813 -0.672 1.00 0.00 H new ATOM 0 HA LEU A 38 5.603 0.786 -0.879 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.822 -0.169 -2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.880 -1.213 -1.384 1.00 0.00 H new ATOM 0 HG LEU A 38 4.876 -2.455 -2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.865 -2.343 -4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.406 -0.788 -4.213 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.039 -1.006 -4.887 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.433 -3.856 -3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.666 -2.577 -3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.114 -3.407 -2.204 1.00 0.00 H new ATOM 530 N GLY A 39 3.166 0.052 -2.914 1.00 0.00 N ATOM 531 CA GLY A 39 2.270 0.610 -3.911 1.00 0.00 C ATOM 532 C GLY A 39 1.259 1.563 -3.308 1.00 0.00 C ATOM 533 O GLY A 39 0.749 2.453 -3.989 1.00 0.00 O ATOM 0 H GLY A 39 2.877 -0.850 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.854 1.134 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.745 -0.200 -4.418 1.00 0.00 H new ATOM 537 N CYS A 40 0.970 1.376 -2.024 1.00 0.00 N ATOM 538 CA CYS A 40 0.012 2.223 -1.321 1.00 0.00 C ATOM 539 C CYS A 40 0.708 3.411 -0.656 1.00 0.00 C ATOM 540 O CYS A 40 0.196 3.981 0.308 1.00 0.00 O ATOM 541 CB CYS A 40 -0.740 1.402 -0.271 1.00 0.00 C ATOM 542 SG CYS A 40 -2.133 2.280 0.509 1.00 0.00 S ATOM 0 H CYS A 40 1.386 0.644 -1.448 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.697 2.612 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.115 0.492 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.038 1.096 0.505 1.00 0.00 H new ATOM 547 N ALA A 41 1.876 3.781 -1.173 1.00 0.00 N ATOM 548 CA ALA A 41 2.630 4.901 -0.625 1.00 0.00 C ATOM 549 C ALA A 41 1.854 6.206 -0.767 1.00 0.00 C ATOM 550 O ALA A 41 1.561 6.877 0.222 1.00 0.00 O ATOM 551 CB ALA A 41 3.984 5.011 -1.310 1.00 0.00 C ATOM 0 H ALA A 41 2.319 3.322 -1.969 1.00 0.00 H new ATOM 0 HA ALA A 41 2.788 4.717 0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.537 5.852 -0.891 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.548 4.091 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.839 5.169 -2.379 1.00 0.00 H new ATOM 557 N ALA A 42 1.525 6.560 -2.006 1.00 0.00 N ATOM 558 CA ALA A 42 0.783 7.786 -2.278 1.00 0.00 C ATOM 559 C ALA A 42 0.449 7.909 -3.761 1.00 0.00 C ATOM 560 O ALA A 42 -0.703 8.131 -4.132 1.00 0.00 O ATOM 561 CB ALA A 42 1.577 8.997 -1.812 1.00 0.00 C ATOM 0 H ALA A 42 1.760 6.016 -2.836 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.155 7.744 -1.724 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.012 9.905 -2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.760 8.922 -0.740 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.530 9.033 -2.341 1.00 0.00 H new ATOM 567 N ALA A 43 1.466 7.763 -4.606 1.00 0.00 N ATOM 568 CA ALA A 43 1.281 7.858 -6.049 1.00 0.00 C ATOM 569 C ALA A 43 1.636 6.543 -6.739 1.00 0.00 C ATOM 570 O ALA A 43 2.788 6.320 -7.109 1.00 0.00 O ATOM 571 CB ALA A 43 2.119 8.995 -6.613 1.00 0.00 C ATOM 0 H ALA A 43 2.426 7.579 -4.315 1.00 0.00 H new ATOM 0 HA ALA A 43 0.228 8.065 -6.242 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.972 9.055 -7.691 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.815 9.935 -6.152 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.172 8.811 -6.400 1.00 0.00 H new ATOM 577 N PRO A 44 0.645 5.652 -6.923 1.00 0.00 N ATOM 578 CA PRO A 44 0.862 4.356 -7.573 1.00 0.00 C ATOM 579 C PRO A 44 1.121 4.497 -9.072 1.00 0.00 C ATOM 580 O PRO A 44 0.746 5.497 -9.683 1.00 0.00 O ATOM 581 CB PRO A 44 -0.452 3.611 -7.326 1.00 0.00 C ATOM 582 CG PRO A 44 -1.471 4.686 -7.168 1.00 0.00 C ATOM 583 CD PRO A 44 -0.760 5.838 -6.512 1.00 0.00 C ATOM 0 HA PRO A 44 1.739 3.843 -7.179 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -0.697 2.952 -8.159 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -0.392 2.987 -6.434 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -1.881 4.980 -8.134 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.307 4.345 -6.557 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.153 6.797 -6.849 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -0.868 5.812 -5.428 1.00 0.00 H new ATOM 591 N PRO A 45 1.769 3.491 -9.685 1.00 0.00 N ATOM 592 CA PRO A 45 2.077 3.508 -11.119 1.00 0.00 C ATOM 593 C PRO A 45 0.845 3.792 -11.971 1.00 0.00 C ATOM 594 O PRO A 45 -0.151 3.073 -11.899 1.00 0.00 O ATOM 595 CB PRO A 45 2.600 2.096 -11.388 1.00 0.00 C ATOM 596 CG PRO A 45 3.128 1.631 -10.076 1.00 0.00 C ATOM 597 CD PRO A 45 2.252 2.261 -9.029 1.00 0.00 C ATOM 0 HA PRO A 45 2.787 4.294 -11.374 1.00 0.00 H new ATOM 0 HB2 PRO A 45 1.806 1.442 -11.749 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.380 2.101 -12.149 1.00 0.00 H new ATOM 0 HG2 PRO A 45 3.098 0.544 -10.007 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.168 1.930 -9.946 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.428 1.606 -8.747 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.809 2.483 -8.119 1.00 0.00 H new ATOM 605 N ALA A 46 0.919 4.846 -12.776 1.00 0.00 N ATOM 606 CA ALA A 46 -0.190 5.226 -13.642 1.00 0.00 C ATOM 607 C ALA A 46 0.241 5.261 -15.106 1.00 0.00 C ATOM 608 O ALA A 46 0.701 6.289 -15.602 1.00 0.00 O ATOM 609 CB ALA A 46 -0.746 6.579 -13.223 1.00 0.00 C ATOM 0 H ALA A 46 1.736 5.453 -12.847 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.972 4.474 -13.539 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.574 6.851 -13.878 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.101 6.524 -12.194 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.038 7.333 -13.297 1.00 0.00 H new ATOM 615 N PRO A 47 0.098 4.130 -15.821 1.00 0.00 N ATOM 616 CA PRO A 47 0.476 4.038 -17.235 1.00 0.00 C ATOM 617 C PRO A 47 -0.174 5.127 -18.082 1.00 0.00 C ATOM 618 O PRO A 47 -0.808 6.041 -17.555 1.00 0.00 O ATOM 619 CB PRO A 47 -0.036 2.658 -17.655 1.00 0.00 C ATOM 620 CG PRO A 47 -0.092 1.872 -16.390 1.00 0.00 C ATOM 621 CD PRO A 47 -0.440 2.856 -15.309 1.00 0.00 C ATOM 0 HA PRO A 47 1.549 4.169 -17.377 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.018 2.726 -18.122 1.00 0.00 H new ATOM 0 HB3 PRO A 47 0.631 2.193 -18.381 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -0.840 1.081 -16.454 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.864 1.390 -16.187 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -1.516 2.911 -15.147 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.013 2.583 -14.356 1.00 0.00 H new ATOM 629 N PHE A 48 -0.014 5.023 -19.397 1.00 0.00 N ATOM 630 CA PHE A 48 -0.586 6.000 -20.317 1.00 0.00 C ATOM 631 C PHE A 48 -2.107 5.885 -20.356 1.00 0.00 C ATOM 632 O PHE A 48 -2.653 4.849 -20.737 1.00 0.00 O ATOM 633 CB PHE A 48 -0.012 5.805 -21.722 1.00 0.00 C ATOM 634 CG PHE A 48 1.351 6.409 -21.901 1.00 0.00 C ATOM 635 CD1 PHE A 48 1.618 7.694 -21.456 1.00 0.00 C ATOM 636 CD2 PHE A 48 2.366 5.692 -22.516 1.00 0.00 C ATOM 637 CE1 PHE A 48 2.872 8.252 -21.619 1.00 0.00 C ATOM 638 CE2 PHE A 48 3.621 6.244 -22.681 1.00 0.00 C ATOM 639 CZ PHE A 48 3.875 7.527 -22.233 1.00 0.00 C ATOM 0 H PHE A 48 0.507 4.272 -19.850 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.324 6.996 -19.960 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.041 4.738 -21.940 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.694 6.245 -22.449 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.837 8.266 -20.976 1.00 0.00 H new ATOM 0 HD2 PHE A 48 2.173 4.690 -22.870 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.068 9.254 -21.267 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.403 5.674 -23.160 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.855 7.961 -22.363 1.00 0.00 H new ATOM 649 N ARG A 49 -2.786 6.958 -19.960 1.00 0.00 N ATOM 650 CA ARG A 49 -4.245 6.978 -19.951 1.00 0.00 C ATOM 651 C ARG A 49 -4.781 7.914 -21.029 1.00 0.00 C ATOM 652 O ARG A 49 -5.594 7.515 -21.864 1.00 0.00 O ATOM 653 CB ARG A 49 -4.760 7.412 -18.577 1.00 0.00 C ATOM 654 CG ARG A 49 -5.116 6.249 -17.665 1.00 0.00 C ATOM 655 CD ARG A 49 -6.529 5.751 -17.924 1.00 0.00 C ATOM 656 NE ARG A 49 -6.828 4.537 -17.168 1.00 0.00 N ATOM 657 CZ ARG A 49 -8.061 4.078 -16.962 1.00 0.00 C ATOM 658 NH1 ARG A 49 -9.109 4.727 -17.451 1.00 0.00 N ATOM 659 NH2 ARG A 49 -8.244 2.965 -16.263 1.00 0.00 N ATOM 0 H ARG A 49 -2.350 7.823 -19.642 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.601 5.970 -20.162 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.001 8.025 -18.091 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.640 8.041 -18.710 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.408 5.435 -17.819 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.023 6.560 -16.624 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -7.243 6.530 -17.656 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.655 5.555 -18.989 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.047 4.011 -16.775 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.973 5.583 -17.989 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.051 4.370 -17.290 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.441 2.463 -15.885 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.188 2.612 -16.104 1.00 0.00 H new ATOM 673 N LEU A 50 -4.322 9.161 -21.004 1.00 0.00 N ATOM 674 CA LEU A 50 -4.756 10.155 -21.979 1.00 0.00 C ATOM 675 C LEU A 50 -3.622 10.509 -22.936 1.00 0.00 C ATOM 676 O LEU A 50 -2.585 11.027 -22.520 1.00 0.00 O ATOM 677 CB LEU A 50 -5.250 11.416 -21.268 1.00 0.00 C ATOM 678 CG LEU A 50 -6.122 12.341 -22.119 1.00 0.00 C ATOM 679 CD1 LEU A 50 -7.587 11.950 -22.003 1.00 0.00 C ATOM 680 CD2 LEU A 50 -5.921 13.792 -21.705 1.00 0.00 C ATOM 0 H LEU A 50 -3.650 9.507 -20.319 1.00 0.00 H new ATOM 0 HA LEU A 50 -5.575 9.727 -22.557 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -5.816 11.119 -20.386 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.385 11.979 -20.917 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.821 12.236 -23.161 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -8.192 12.619 -22.615 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.718 10.924 -22.348 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -7.903 12.026 -20.962 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.549 14.436 -22.321 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.195 13.913 -20.657 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -4.875 14.068 -21.841 1.00 0.00 H new ATOM 692 N LEU A 51 -3.826 10.226 -24.219 1.00 0.00 N ATOM 693 CA LEU A 51 -2.820 10.515 -25.234 1.00 0.00 C ATOM 694 C LEU A 51 -2.908 11.969 -25.688 1.00 0.00 C ATOM 695 O LEU A 51 -3.917 12.638 -25.470 1.00 0.00 O ATOM 696 CB LEU A 51 -2.995 9.581 -26.434 1.00 0.00 C ATOM 697 CG LEU A 51 -2.161 8.297 -26.381 1.00 0.00 C ATOM 698 CD1 LEU A 51 -3.042 7.100 -26.055 1.00 0.00 C ATOM 699 CD2 LEU A 51 -1.430 8.078 -27.698 1.00 0.00 C ATOM 0 H LEU A 51 -4.678 9.797 -24.580 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.836 10.350 -24.794 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.048 9.310 -26.514 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.737 10.127 -27.341 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.419 8.404 -25.590 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.432 6.197 -26.022 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.518 7.252 -25.086 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.808 6.992 -26.823 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.843 7.161 -27.640 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.155 7.994 -28.507 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.767 8.921 -27.891 1.00 0.00 H new ATOM 711 N TRP A 52 -1.842 12.450 -26.321 1.00 0.00 N ATOM 712 CA TRP A 52 -1.799 13.824 -26.807 1.00 0.00 C ATOM 713 C TRP A 52 -1.127 13.896 -28.176 1.00 0.00 C ATOM 714 O TRP A 52 -0.301 13.049 -28.516 1.00 0.00 O ATOM 715 CB TRP A 52 -1.052 14.715 -25.813 1.00 0.00 C ATOM 716 CG TRP A 52 -1.831 14.996 -24.566 1.00 0.00 C ATOM 717 CD1 TRP A 52 -1.912 14.207 -23.453 1.00 0.00 C ATOM 718 CD2 TRP A 52 -2.641 16.146 -24.301 1.00 0.00 C ATOM 719 NE1 TRP A 52 -2.724 14.797 -22.515 1.00 0.00 N ATOM 720 CE2 TRP A 52 -3.184 15.989 -23.012 1.00 0.00 C ATOM 721 CE3 TRP A 52 -2.961 17.296 -25.031 1.00 0.00 C ATOM 722 CZ2 TRP A 52 -4.026 16.937 -22.437 1.00 0.00 C ATOM 723 CZ3 TRP A 52 -3.797 18.236 -24.460 1.00 0.00 C ATOM 724 CH2 TRP A 52 -4.321 18.052 -23.174 1.00 0.00 C ATOM 0 H TRP A 52 -0.998 11.909 -26.509 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.824 14.181 -26.906 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.110 14.237 -25.544 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.803 15.659 -26.298 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.411 13.258 -23.329 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.948 14.411 -21.598 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.562 17.446 -26.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.432 16.798 -21.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.051 19.127 -25.014 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -4.971 18.806 -22.755 1.00 0.00 H new ATOM 735 N PRO A 53 -1.475 14.913 -28.984 1.00 0.00 N ATOM 736 CA PRO A 53 -0.901 15.090 -30.322 1.00 0.00 C ATOM 737 C PRO A 53 0.570 15.489 -30.272 1.00 0.00 C ATOM 738 O PRO A 53 1.201 15.292 -29.211 1.00 0.00 O ATOM 739 CB PRO A 53 -1.741 16.217 -30.924 1.00 0.00 C ATOM 740 CG PRO A 53 -2.251 16.979 -29.750 1.00 0.00 C ATOM 741 CD PRO A 53 -2.453 15.967 -28.657 1.00 0.00 C ATOM 742 OXT PRO A 53 1.081 15.993 -31.294 1.00 0.00 O ATOM 0 HA PRO A 53 -0.926 14.167 -30.902 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.142 16.851 -31.578 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.560 15.822 -31.526 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -1.540 17.747 -29.444 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -3.185 17.486 -29.990 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -2.267 16.396 -27.672 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.472 15.581 -28.650 1.00 0.00 H new TER 750 PRO A 53