USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 371 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 ARG N :NH3+ -161:sc= -0.0326 (180deg=-0.495) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -160:sc= -1.12 USER MOD Single : A 21 CYS SG : rot 73:sc= 0.0681 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0399 USER MOD Single : A 39 HIS :FLIP no HE2:sc= 0.129 F(o=-0.71,f=0.13) USER MOD Single : A 41 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.13) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.536 1.922 -3.407 1.00 0.00 N ATOM 2 CA ARG A 1 5.038 2.957 -4.355 1.00 0.00 C ATOM 3 C ARG A 1 5.947 3.927 -3.607 1.00 0.00 C ATOM 4 O ARG A 1 5.516 4.999 -3.183 1.00 0.00 O ATOM 5 CB ARG A 1 3.849 3.708 -4.959 1.00 0.00 C ATOM 6 CG ARG A 1 2.979 2.732 -5.753 1.00 0.00 C ATOM 7 CD ARG A 1 1.845 3.496 -6.438 1.00 0.00 C ATOM 8 NE ARG A 1 0.888 2.558 -7.032 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.407 2.846 -7.228 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.924 4.006 -6.899 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.180 1.941 -7.764 1.00 0.00 N ATOM 0 H1 ARG A 1 4.195 1.098 -3.942 1.00 0.00 H new ATOM 0 H2 ARG A 1 5.307 1.629 -2.773 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.756 2.316 -2.844 1.00 0.00 H new ATOM 0 HA ARG A 1 5.605 2.484 -5.156 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.261 4.176 -4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.203 4.508 -5.609 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.583 2.213 -6.497 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.569 1.971 -5.089 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.338 4.134 -5.714 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.252 4.149 -7.210 1.00 0.00 H new ATOM 0 HE ARG A 1 1.225 1.637 -7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.336 4.726 -6.479 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -1.914 4.188 -7.064 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.796 1.033 -8.026 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.168 2.142 -7.921 1.00 0.00 H new ATOM 25 N SER A 2 7.209 3.541 -3.448 1.00 0.00 N ATOM 26 CA SER A 2 8.173 4.381 -2.742 1.00 0.00 C ATOM 27 C SER A 2 8.289 5.767 -3.378 1.00 0.00 C ATOM 28 O SER A 2 8.554 6.749 -2.685 1.00 0.00 O ATOM 29 CB SER A 2 9.545 3.705 -2.744 1.00 0.00 C ATOM 30 OG SER A 2 9.424 2.403 -2.188 1.00 0.00 O ATOM 0 H SER A 2 7.587 2.659 -3.795 1.00 0.00 H new ATOM 0 HA SER A 2 7.818 4.507 -1.719 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.933 3.645 -3.761 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.256 4.296 -2.166 1.00 0.00 H new ATOM 0 HG SER A 2 10.300 1.964 -2.188 1.00 0.00 H new ATOM 36 N LEU A 3 8.094 5.850 -4.692 1.00 0.00 N ATOM 37 CA LEU A 3 8.188 7.129 -5.390 1.00 0.00 C ATOM 38 C LEU A 3 7.195 8.132 -4.806 1.00 0.00 C ATOM 39 O LEU A 3 7.511 9.311 -4.650 1.00 0.00 O ATOM 40 CB LEU A 3 7.901 6.939 -6.888 1.00 0.00 C ATOM 41 CG LEU A 3 9.147 6.480 -7.668 1.00 0.00 C ATOM 42 CD1 LEU A 3 10.208 7.584 -7.665 1.00 0.00 C ATOM 43 CD2 LEU A 3 9.737 5.201 -7.064 1.00 0.00 C ATOM 0 H LEU A 3 7.872 5.054 -5.290 1.00 0.00 H new ATOM 0 HA LEU A 3 9.200 7.514 -5.262 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.106 6.204 -7.013 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.537 7.877 -7.308 1.00 0.00 H new ATOM 0 HG LEU A 3 8.842 6.270 -8.693 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.084 7.248 -8.219 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.802 8.480 -8.135 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.494 7.811 -6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.615 4.901 -7.635 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.023 5.386 -6.029 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.993 4.406 -7.098 1.00 0.00 H new ATOM 55 N LEU A 4 5.996 7.658 -4.484 1.00 0.00 N ATOM 56 CA LEU A 4 4.972 8.521 -3.901 1.00 0.00 C ATOM 57 C LEU A 4 5.459 9.109 -2.575 1.00 0.00 C ATOM 58 O LEU A 4 5.217 10.278 -2.279 1.00 0.00 O ATOM 59 CB LEU A 4 3.691 7.704 -3.664 1.00 0.00 C ATOM 60 CG LEU A 4 2.421 8.568 -3.761 1.00 0.00 C ATOM 61 CD1 LEU A 4 2.490 9.766 -2.809 1.00 0.00 C ATOM 62 CD2 LEU A 4 2.238 9.065 -5.198 1.00 0.00 C ATOM 0 H LEU A 4 5.709 6.688 -4.615 1.00 0.00 H new ATOM 0 HA LEU A 4 4.765 9.340 -4.590 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.636 6.898 -4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.737 7.238 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 4 1.570 7.950 -3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.579 10.357 -2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.590 9.411 -1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.350 10.384 -3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.337 9.676 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.102 9.662 -5.489 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.144 8.211 -5.869 1.00 0.00 H new ATOM 74 N GLU A 5 6.170 8.302 -1.792 1.00 0.00 N ATOM 75 CA GLU A 5 6.660 8.746 -0.491 1.00 0.00 C ATOM 76 C GLU A 5 7.558 9.978 -0.626 1.00 0.00 C ATOM 77 O GLU A 5 7.572 10.838 0.254 1.00 0.00 O ATOM 78 CB GLU A 5 7.426 7.608 0.187 1.00 0.00 C ATOM 79 CG GLU A 5 7.818 8.022 1.609 1.00 0.00 C ATOM 80 CD GLU A 5 6.588 8.119 2.511 1.00 0.00 C ATOM 81 OE1 GLU A 5 5.603 7.452 2.232 1.00 0.00 O ATOM 82 OE2 GLU A 5 6.649 8.862 3.476 1.00 0.00 O ATOM 0 H GLU A 5 6.418 7.343 -2.034 1.00 0.00 H new ATOM 0 HA GLU A 5 5.802 9.023 0.122 1.00 0.00 H new ATOM 0 HB2 GLU A 5 6.810 6.709 0.217 1.00 0.00 H new ATOM 0 HB3 GLU A 5 8.318 7.364 -0.390 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.520 7.297 2.022 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.331 8.983 1.583 1.00 0.00 H new ATOM 89 N GLY A 6 8.307 10.061 -1.725 1.00 0.00 N ATOM 90 CA GLY A 6 9.144 11.232 -1.989 1.00 0.00 C ATOM 91 C GLY A 6 10.642 10.937 -1.872 1.00 0.00 C ATOM 92 O GLY A 6 11.436 11.849 -1.647 1.00 0.00 O ATOM 0 H GLY A 6 8.352 9.337 -2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.930 11.606 -2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.880 12.025 -1.290 1.00 0.00 H new ATOM 96 N GLU A 7 11.033 9.671 -2.022 1.00 0.00 N ATOM 97 CA GLU A 7 12.449 9.305 -2.015 1.00 0.00 C ATOM 98 C GLU A 7 12.845 8.687 -3.352 1.00 0.00 C ATOM 99 O GLU A 7 12.015 8.102 -4.048 1.00 0.00 O ATOM 100 CB GLU A 7 12.741 8.312 -0.885 1.00 0.00 C ATOM 101 CG GLU A 7 12.547 9.000 0.471 1.00 0.00 C ATOM 102 CD GLU A 7 11.065 9.178 0.805 1.00 0.00 C ATOM 103 OE1 GLU A 7 10.246 8.476 0.234 1.00 0.00 O ATOM 104 OE2 GLU A 7 10.771 10.021 1.636 1.00 0.00 O ATOM 0 H GLU A 7 10.394 8.887 -2.149 1.00 0.00 H new ATOM 0 HA GLU A 7 13.033 10.211 -1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.078 7.451 -0.965 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.761 7.938 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.028 8.410 1.251 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.037 9.973 0.459 1.00 0.00 H new ATOM 111 N ILE A 8 14.119 8.824 -3.705 1.00 0.00 N ATOM 112 CA ILE A 8 14.613 8.308 -4.978 1.00 0.00 C ATOM 113 C ILE A 8 15.215 6.912 -4.773 1.00 0.00 C ATOM 114 O ILE A 8 15.832 6.677 -3.732 1.00 0.00 O ATOM 115 CB ILE A 8 15.662 9.280 -5.543 1.00 0.00 C ATOM 116 CG1 ILE A 8 16.111 8.802 -6.927 1.00 0.00 C ATOM 117 CG2 ILE A 8 16.873 9.367 -4.606 1.00 0.00 C ATOM 118 CD1 ILE A 8 17.038 9.842 -7.561 1.00 0.00 C ATOM 0 H ILE A 8 14.825 9.285 -3.132 1.00 0.00 H new ATOM 0 HA ILE A 8 13.792 8.224 -5.690 1.00 0.00 H new ATOM 0 HB ILE A 8 15.215 10.271 -5.626 1.00 0.00 H new ATOM 0 HG12 ILE A 8 16.627 7.846 -6.841 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.242 8.639 -7.565 1.00 0.00 H new ATOM 0 HG21 ILE A 8 17.605 10.059 -5.021 1.00 0.00 H new ATOM 0 HG22 ILE A 8 16.551 9.723 -3.627 1.00 0.00 H new ATOM 0 HG23 ILE A 8 17.324 8.380 -4.502 1.00 0.00 H new ATOM 0 HD11 ILE A 8 17.354 9.496 -8.545 1.00 0.00 H new ATOM 0 HD12 ILE A 8 16.507 10.789 -7.662 1.00 0.00 H new ATOM 0 HD13 ILE A 8 17.914 9.983 -6.928 1.00 0.00 H new ATOM 130 N PRO A 9 15.061 5.987 -5.701 1.00 0.00 N ATOM 131 CA PRO A 9 15.646 4.618 -5.537 1.00 0.00 C ATOM 132 C PRO A 9 17.160 4.663 -5.345 1.00 0.00 C ATOM 133 O PRO A 9 17.923 4.646 -6.310 1.00 0.00 O ATOM 134 CB PRO A 9 15.278 3.878 -6.826 1.00 0.00 C ATOM 135 CG PRO A 9 14.131 4.634 -7.401 1.00 0.00 C ATOM 136 CD PRO A 9 14.329 6.087 -6.979 1.00 0.00 C ATOM 0 HA PRO A 9 15.257 4.122 -4.648 1.00 0.00 H new ATOM 0 HB2 PRO A 9 16.119 3.853 -7.519 1.00 0.00 H new ATOM 0 HB3 PRO A 9 15.003 2.843 -6.621 1.00 0.00 H new ATOM 0 HG2 PRO A 9 14.109 4.543 -8.487 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.183 4.246 -7.029 1.00 0.00 H new ATOM 0 HD2 PRO A 9 14.897 6.645 -7.723 1.00 0.00 H new ATOM 0 HD3 PRO A 9 13.376 6.601 -6.855 1.00 0.00 H new ATOM 144 N PHE A 10 17.587 4.728 -4.086 1.00 0.00 N ATOM 145 CA PHE A 10 19.011 4.757 -3.759 1.00 0.00 C ATOM 146 C PHE A 10 19.363 3.597 -2.819 1.00 0.00 C ATOM 147 O PHE A 10 19.383 3.785 -1.602 1.00 0.00 O ATOM 148 CB PHE A 10 19.360 6.093 -3.097 1.00 0.00 C ATOM 149 CG PHE A 10 20.845 6.358 -3.025 1.00 0.00 C ATOM 150 CD1 PHE A 10 21.548 6.728 -4.178 1.00 0.00 C ATOM 151 CD2 PHE A 10 21.520 6.235 -1.804 1.00 0.00 C ATOM 152 CE1 PHE A 10 22.924 6.974 -4.110 1.00 0.00 C ATOM 153 CE2 PHE A 10 22.896 6.481 -1.736 1.00 0.00 C ATOM 154 CZ PHE A 10 23.599 6.851 -2.889 1.00 0.00 C ATOM 0 H PHE A 10 16.968 4.762 -3.276 1.00 0.00 H new ATOM 0 HA PHE A 10 19.589 4.649 -4.677 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.881 6.900 -3.651 1.00 0.00 H new ATOM 0 HB3 PHE A 10 18.946 6.109 -2.089 1.00 0.00 H new ATOM 0 HD1 PHE A 10 21.028 6.824 -5.120 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.978 5.950 -0.914 1.00 0.00 H new ATOM 0 HE1 PHE A 10 23.466 7.259 -5.000 1.00 0.00 H new ATOM 0 HE2 PHE A 10 23.416 6.385 -0.794 1.00 0.00 H new ATOM 0 HZ PHE A 10 24.661 7.041 -2.837 1.00 0.00 H new ATOM 164 N PRO A 11 19.624 2.413 -3.340 1.00 0.00 N ATOM 165 CA PRO A 11 19.945 1.224 -2.487 1.00 0.00 C ATOM 166 C PRO A 11 20.912 1.543 -1.338 1.00 0.00 C ATOM 167 O PRO A 11 22.127 1.568 -1.555 1.00 0.00 O ATOM 168 CB PRO A 11 20.603 0.253 -3.468 1.00 0.00 C ATOM 169 CG PRO A 11 19.975 0.549 -4.784 1.00 0.00 C ATOM 170 CD PRO A 11 19.638 2.040 -4.774 1.00 0.00 C ATOM 0 HA PRO A 11 19.051 0.837 -1.998 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.682 0.400 -3.504 1.00 0.00 H new ATOM 0 HB3 PRO A 11 20.432 -0.782 -3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 11 20.655 0.310 -5.602 1.00 0.00 H new ATOM 0 HG3 PRO A 11 19.077 -0.051 -4.930 1.00 0.00 H new ATOM 0 HD2 PRO A 11 20.380 2.617 -5.326 1.00 0.00 H new ATOM 0 HD3 PRO A 11 18.672 2.231 -5.242 1.00 0.00 H new ATOM 178 N PRO A 12 20.429 1.749 -0.128 1.00 0.00 N ATOM 179 CA PRO A 12 21.322 2.138 1.007 1.00 0.00 C ATOM 180 C PRO A 12 22.350 1.054 1.320 1.00 0.00 C ATOM 181 O PRO A 12 23.541 1.333 1.432 1.00 0.00 O ATOM 182 CB PRO A 12 20.375 2.353 2.191 1.00 0.00 C ATOM 183 CG PRO A 12 19.147 1.580 1.859 1.00 0.00 C ATOM 184 CD PRO A 12 19.033 1.603 0.336 1.00 0.00 C ATOM 0 HA PRO A 12 21.904 3.029 0.771 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.822 2.001 3.121 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.149 3.411 2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 12 19.218 0.557 2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.268 2.027 2.323 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.580 0.687 -0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.411 2.431 -0.005 1.00 0.00 H new ATOM 192 N THR A 13 21.888 -0.185 1.434 1.00 0.00 N ATOM 193 CA THR A 13 22.779 -1.296 1.768 1.00 0.00 C ATOM 194 C THR A 13 23.844 -1.538 0.692 1.00 0.00 C ATOM 195 O THR A 13 24.911 -2.076 0.987 1.00 0.00 O ATOM 196 CB THR A 13 21.963 -2.576 1.965 1.00 0.00 C ATOM 197 OG1 THR A 13 21.312 -2.911 0.748 1.00 0.00 O ATOM 198 CG2 THR A 13 20.920 -2.363 3.064 1.00 0.00 C ATOM 0 H THR A 13 20.911 -0.448 1.302 1.00 0.00 H new ATOM 0 HA THR A 13 23.294 -1.026 2.690 1.00 0.00 H new ATOM 0 HB THR A 13 22.629 -3.387 2.258 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.790 -3.731 0.871 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.342 -3.277 3.200 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.422 -2.109 3.998 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.252 -1.551 2.779 1.00 0.00 H new ATOM 206 N SER A 14 23.593 -1.095 -0.537 1.00 0.00 N ATOM 207 CA SER A 14 24.491 -1.400 -1.648 1.00 0.00 C ATOM 208 C SER A 14 25.696 -0.478 -1.571 1.00 0.00 C ATOM 209 O SER A 14 26.848 -0.916 -1.578 1.00 0.00 O ATOM 210 CB SER A 14 23.775 -1.201 -2.984 1.00 0.00 C ATOM 211 OG SER A 14 22.493 -1.813 -2.922 1.00 0.00 O ATOM 0 H SER A 14 22.783 -0.529 -0.788 1.00 0.00 H new ATOM 0 HA SER A 14 24.810 -2.440 -1.579 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.674 -0.138 -3.201 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.361 -1.637 -3.793 1.00 0.00 H new ATOM 0 HG SER A 14 22.163 -1.973 -3.831 1.00 0.00 H new ATOM 217 N ILE A 15 25.409 0.810 -1.438 1.00 0.00 N ATOM 218 CA ILE A 15 26.459 1.790 -1.190 1.00 0.00 C ATOM 219 C ILE A 15 27.186 1.442 0.110 1.00 0.00 C ATOM 220 O ILE A 15 28.410 1.539 0.192 1.00 0.00 O ATOM 221 CB ILE A 15 25.857 3.197 -1.091 1.00 0.00 C ATOM 222 CG1 ILE A 15 25.042 3.526 -2.354 1.00 0.00 C ATOM 223 CG2 ILE A 15 26.977 4.228 -0.927 1.00 0.00 C ATOM 224 CD1 ILE A 15 25.889 3.408 -3.632 1.00 0.00 C ATOM 0 H ILE A 15 24.468 1.198 -1.497 1.00 0.00 H new ATOM 0 HA ILE A 15 27.168 1.770 -2.018 1.00 0.00 H new ATOM 0 HB ILE A 15 25.196 3.231 -0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 15 24.189 2.851 -2.421 1.00 0.00 H new ATOM 0 HG13 ILE A 15 24.643 4.537 -2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.545 5.226 -0.857 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.540 4.012 -0.019 1.00 0.00 H new ATOM 0 HG23 ILE A 15 27.644 4.181 -1.788 1.00 0.00 H new ATOM 0 HD11 ILE A 15 25.274 3.649 -4.499 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.728 4.102 -3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 15 26.266 2.390 -3.726 1.00 0.00 H new ATOM 236 N LEU A 16 26.430 0.995 1.110 1.00 0.00 N ATOM 237 CA LEU A 16 27.029 0.574 2.372 1.00 0.00 C ATOM 238 C LEU A 16 28.026 -0.560 2.136 1.00 0.00 C ATOM 239 O LEU A 16 29.083 -0.607 2.759 1.00 0.00 O ATOM 240 CB LEU A 16 25.937 0.107 3.337 1.00 0.00 C ATOM 241 CG LEU A 16 26.551 -0.201 4.704 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.957 1.105 5.388 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.523 -0.931 5.571 1.00 0.00 C ATOM 0 H LEU A 16 25.414 0.916 1.072 1.00 0.00 H new ATOM 0 HA LEU A 16 27.557 1.423 2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.173 0.878 3.437 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.444 -0.781 2.941 1.00 0.00 H new ATOM 0 HG LEU A 16 27.431 -0.831 4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.394 0.885 6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.689 1.627 4.771 1.00 0.00 H new ATOM 0 HD13 LEU A 16 26.078 1.736 5.519 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.959 -1.151 6.545 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.644 -0.300 5.701 1.00 0.00 H new ATOM 0 HD23 LEU A 16 25.233 -1.862 5.085 1.00 0.00 H new ATOM 255 N LEU A 17 27.696 -1.466 1.219 1.00 0.00 N ATOM 256 CA LEU A 17 28.542 -2.626 0.962 1.00 0.00 C ATOM 257 C LEU A 17 29.914 -2.183 0.467 1.00 0.00 C ATOM 258 O LEU A 17 30.945 -2.663 0.940 1.00 0.00 O ATOM 259 CB LEU A 17 27.882 -3.528 -0.083 1.00 0.00 C ATOM 260 CG LEU A 17 28.701 -4.810 -0.254 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.544 -5.688 0.989 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.198 -5.574 -1.481 1.00 0.00 C ATOM 0 H LEU A 17 26.854 -1.419 0.645 1.00 0.00 H new ATOM 0 HA LEU A 17 28.666 -3.181 1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.866 -3.773 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.808 -3.003 -1.035 1.00 0.00 H new ATOM 0 HG LEU A 17 29.752 -4.554 -0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.128 -6.600 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.899 -5.145 1.865 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.493 -5.945 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.780 -6.487 -1.605 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.147 -5.829 -1.345 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.308 -4.951 -2.368 1.00 0.00 H new ATOM 274 N LEU A 18 29.919 -1.242 -0.470 1.00 0.00 N ATOM 275 CA LEU A 18 31.174 -0.706 -0.983 1.00 0.00 C ATOM 276 C LEU A 18 31.975 -0.080 0.153 1.00 0.00 C ATOM 277 O LEU A 18 33.182 -0.299 0.274 1.00 0.00 O ATOM 278 CB LEU A 18 30.907 0.343 -2.065 1.00 0.00 C ATOM 279 CG LEU A 18 30.530 -0.352 -3.375 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.066 -0.790 -3.324 1.00 0.00 C ATOM 281 CD2 LEU A 18 30.729 0.621 -4.540 1.00 0.00 C ATOM 0 H LEU A 18 29.079 -0.839 -0.886 1.00 0.00 H new ATOM 0 HA LEU A 18 31.746 -1.524 -1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.103 1.008 -1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.792 0.962 -2.212 1.00 0.00 H new ATOM 0 HG LEU A 18 31.164 -1.228 -3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.801 -1.284 -4.259 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.922 -1.482 -2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.430 0.084 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.461 0.129 -5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.095 1.496 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.773 0.932 -4.580 1.00 0.00 H new ATOM 293 N LEU A 19 31.287 0.666 1.013 1.00 0.00 N ATOM 294 CA LEU A 19 31.951 1.295 2.150 1.00 0.00 C ATOM 295 C LEU A 19 32.583 0.239 3.055 1.00 0.00 C ATOM 296 O LEU A 19 33.694 0.421 3.551 1.00 0.00 O ATOM 297 CB LEU A 19 30.949 2.128 2.955 1.00 0.00 C ATOM 298 CG LEU A 19 30.404 3.265 2.088 1.00 0.00 C ATOM 299 CD1 LEU A 19 29.272 3.975 2.832 1.00 0.00 C ATOM 300 CD2 LEU A 19 31.522 4.269 1.796 1.00 0.00 C ATOM 0 H LEU A 19 30.286 0.848 0.947 1.00 0.00 H new ATOM 0 HA LEU A 19 32.736 1.948 1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.130 1.496 3.299 1.00 0.00 H new ATOM 0 HB3 LEU A 19 31.432 2.535 3.843 1.00 0.00 H new ATOM 0 HG LEU A 19 30.028 2.855 1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.883 4.785 2.215 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.473 3.264 3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.652 4.383 3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.132 5.078 1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 19 31.898 4.677 2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.333 3.767 1.267 1.00 0.00 H new ATOM 312 N ALA A 20 31.891 -0.880 3.235 1.00 0.00 N ATOM 313 CA ALA A 20 32.370 -1.924 4.133 1.00 0.00 C ATOM 314 C ALA A 20 33.700 -2.488 3.645 1.00 0.00 C ATOM 315 O ALA A 20 34.650 -2.618 4.416 1.00 0.00 O ATOM 316 CB ALA A 20 31.338 -3.050 4.223 1.00 0.00 C ATOM 0 H ALA A 20 31.004 -1.087 2.776 1.00 0.00 H new ATOM 0 HA ALA A 20 32.517 -1.485 5.120 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.704 -3.826 4.896 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.398 -2.652 4.605 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.176 -3.475 3.233 1.00 0.00 H new ATOM 322 N CYS A 21 33.776 -2.784 2.352 1.00 0.00 N ATOM 323 CA CYS A 21 34.981 -3.381 1.791 1.00 0.00 C ATOM 324 C CYS A 21 36.177 -2.459 1.993 1.00 0.00 C ATOM 325 O CYS A 21 37.230 -2.880 2.471 1.00 0.00 O ATOM 326 CB CYS A 21 34.787 -3.646 0.296 1.00 0.00 C ATOM 327 SG CYS A 21 33.483 -4.880 0.066 1.00 0.00 S ATOM 0 H CYS A 21 33.026 -2.622 1.680 1.00 0.00 H new ATOM 0 HA CYS A 21 35.170 -4.323 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.522 -2.721 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.719 -3.999 -0.145 1.00 0.00 H new ATOM 0 HG CYS A 21 32.328 -4.345 0.330 1.00 0.00 H new ATOM 333 N ILE A 22 35.994 -1.186 1.663 1.00 0.00 N ATOM 334 CA ILE A 22 37.088 -0.223 1.749 1.00 0.00 C ATOM 335 C ILE A 22 37.610 -0.135 3.183 1.00 0.00 C ATOM 336 O ILE A 22 38.817 -0.149 3.419 1.00 0.00 O ATOM 337 CB ILE A 22 36.609 1.155 1.272 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.095 1.045 -0.167 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.766 2.159 1.305 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.445 2.366 -0.583 1.00 0.00 C ATOM 0 H ILE A 22 35.109 -0.798 1.337 1.00 0.00 H new ATOM 0 HA ILE A 22 37.902 -0.558 1.106 1.00 0.00 H new ATOM 0 HB ILE A 22 35.813 1.497 1.933 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.918 0.805 -0.840 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.373 0.232 -0.245 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.413 3.132 0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.143 2.246 2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.566 1.814 0.650 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.080 2.285 -1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.611 2.587 0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.180 3.168 -0.522 1.00 0.00 H new ATOM 352 N PHE A 23 36.693 -0.074 4.140 1.00 0.00 N ATOM 353 CA PHE A 23 37.072 0.099 5.537 1.00 0.00 C ATOM 354 C PHE A 23 37.943 -1.060 6.010 1.00 0.00 C ATOM 355 O PHE A 23 39.027 -0.861 6.561 1.00 0.00 O ATOM 356 CB PHE A 23 35.808 0.185 6.395 1.00 0.00 C ATOM 357 CG PHE A 23 36.073 0.495 7.850 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.350 1.808 8.247 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.029 -0.531 8.802 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.584 2.096 9.597 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.264 -0.243 10.151 1.00 0.00 C ATOM 362 CZ PHE A 23 36.541 1.070 10.549 1.00 0.00 C ATOM 0 H PHE A 23 35.688 -0.141 3.977 1.00 0.00 H new ATOM 0 HA PHE A 23 37.648 1.019 5.635 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.154 0.954 5.984 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.270 -0.761 6.328 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.383 2.599 7.512 1.00 0.00 H new ATOM 0 HD2 PHE A 23 35.814 -1.544 8.495 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.798 3.109 9.904 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.232 -1.034 10.885 1.00 0.00 H new ATOM 0 HZ PHE A 23 36.722 1.292 11.590 1.00 0.00 H new ATOM 372 N LEU A 24 37.485 -2.278 5.745 1.00 0.00 N ATOM 373 CA LEU A 24 38.173 -3.461 6.247 1.00 0.00 C ATOM 374 C LEU A 24 39.592 -3.546 5.695 1.00 0.00 C ATOM 375 O LEU A 24 40.540 -3.793 6.441 1.00 0.00 O ATOM 376 CB LEU A 24 37.397 -4.723 5.862 1.00 0.00 C ATOM 377 CG LEU A 24 36.000 -4.689 6.487 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.181 -5.874 5.972 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.115 -4.786 8.010 1.00 0.00 C ATOM 0 H LEU A 24 36.650 -2.471 5.192 1.00 0.00 H new ATOM 0 HA LEU A 24 38.228 -3.383 7.333 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.318 -4.794 4.777 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.935 -5.608 6.201 1.00 0.00 H new ATOM 0 HG LEU A 24 35.509 -3.755 6.215 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.186 -5.850 6.417 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.095 -5.813 4.887 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.678 -6.805 6.244 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.119 -4.762 8.452 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.609 -5.720 8.279 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.699 -3.946 8.385 1.00 0.00 H new ATOM 391 N ILE A 25 39.743 -3.305 4.396 1.00 0.00 N ATOM 392 CA ILE A 25 41.051 -3.450 3.763 1.00 0.00 C ATOM 393 C ILE A 25 42.043 -2.403 4.269 1.00 0.00 C ATOM 394 O ILE A 25 43.215 -2.718 4.479 1.00 0.00 O ATOM 395 CB ILE A 25 40.927 -3.406 2.234 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.341 -2.067 1.771 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.011 -4.545 1.778 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.357 -1.999 0.241 1.00 0.00 C ATOM 0 H ILE A 25 38.992 -3.014 3.770 1.00 0.00 H new ATOM 0 HA ILE A 25 41.445 -4.427 4.042 1.00 0.00 H new ATOM 0 HB ILE A 25 41.919 -3.517 1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.321 -1.959 2.139 1.00 0.00 H new ATOM 0 HG13 ILE A 25 40.919 -1.242 2.188 1.00 0.00 H new ATOM 0 HG21 ILE A 25 39.916 -4.523 0.692 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.437 -5.500 2.086 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.027 -4.424 2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.940 -1.046 -0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.383 -2.087 -0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.760 -2.815 -0.166 1.00 0.00 H new ATOM 410 N LYS A 26 41.580 -1.176 4.501 1.00 0.00 N ATOM 411 CA LYS A 26 42.465 -0.122 4.988 1.00 0.00 C ATOM 412 C LYS A 26 43.060 -0.491 6.344 1.00 0.00 C ATOM 413 O LYS A 26 44.238 -0.238 6.602 1.00 0.00 O ATOM 414 CB LYS A 26 41.702 1.198 5.105 1.00 0.00 C ATOM 415 CG LYS A 26 41.347 1.707 3.705 1.00 0.00 C ATOM 416 CD LYS A 26 40.433 2.933 3.807 1.00 0.00 C ATOM 417 CE LYS A 26 41.235 4.163 4.245 1.00 0.00 C ATOM 418 NZ LYS A 26 41.740 4.879 3.040 1.00 0.00 N ATOM 0 H LYS A 26 40.611 -0.890 4.362 1.00 0.00 H new ATOM 0 HA LYS A 26 43.278 -0.008 4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.795 1.056 5.693 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.309 1.936 5.629 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.256 1.966 3.162 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.850 0.919 3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 26 39.961 3.123 2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.633 2.739 4.521 1.00 0.00 H new ATOM 0 HE2 LYS A 26 40.608 4.827 4.840 1.00 0.00 H new ATOM 0 HE3 LYS A 26 42.069 3.860 4.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.285 5.714 3.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 42.352 4.243 2.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.936 5.180 2.453 1.00 0.00 H new ATOM 432 N ILE A 27 42.244 -1.088 7.207 1.00 0.00 N ATOM 433 CA ILE A 27 42.712 -1.475 8.534 1.00 0.00 C ATOM 434 C ILE A 27 43.784 -2.559 8.435 1.00 0.00 C ATOM 435 O ILE A 27 44.833 -2.464 9.070 1.00 0.00 O ATOM 436 CB ILE A 27 41.534 -1.969 9.387 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.476 -0.862 9.478 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.016 -2.307 10.803 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.191 -1.390 10.132 1.00 0.00 C ATOM 0 H ILE A 27 41.268 -1.312 7.015 1.00 0.00 H new ATOM 0 HA ILE A 27 43.153 -0.600 9.012 1.00 0.00 H new ATOM 0 HB ILE A 27 41.110 -2.860 8.924 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.867 -0.025 10.057 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.253 -0.483 8.481 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.174 -2.656 11.400 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.774 -3.089 10.752 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.443 -1.417 11.264 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.454 -0.588 10.186 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.791 -2.211 9.537 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.414 -1.746 11.138 1.00 0.00 H new ATOM 451 N LEU A 28 43.514 -3.588 7.639 1.00 0.00 N ATOM 452 CA LEU A 28 44.441 -4.711 7.519 1.00 0.00 C ATOM 453 C LEU A 28 45.794 -4.267 6.965 1.00 0.00 C ATOM 454 O LEU A 28 46.836 -4.779 7.372 1.00 0.00 O ATOM 455 CB LEU A 28 43.847 -5.784 6.603 1.00 0.00 C ATOM 456 CG LEU A 28 42.522 -6.289 7.180 1.00 0.00 C ATOM 457 CD1 LEU A 28 41.873 -7.259 6.190 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.779 -7.020 8.499 1.00 0.00 C ATOM 0 H LEU A 28 42.670 -3.669 7.072 1.00 0.00 H new ATOM 0 HA LEU A 28 44.597 -5.118 8.518 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.686 -5.374 5.606 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.547 -6.613 6.498 1.00 0.00 H new ATOM 0 HG LEU A 28 41.861 -5.441 7.355 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.929 -7.620 6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.687 -6.746 5.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.540 -8.104 6.018 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.834 -7.378 8.907 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.442 -7.867 8.322 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.245 -6.337 9.209 1.00 0.00 H new ATOM 470 N ALA A 29 45.772 -3.315 6.039 1.00 0.00 N ATOM 471 CA ALA A 29 46.998 -2.861 5.390 1.00 0.00 C ATOM 472 C ALA A 29 48.040 -2.394 6.403 1.00 0.00 C ATOM 473 O ALA A 29 49.236 -2.605 6.202 1.00 0.00 O ATOM 474 CB ALA A 29 46.678 -1.715 4.427 1.00 0.00 C ATOM 0 H ALA A 29 44.924 -2.844 5.722 1.00 0.00 H new ATOM 0 HA ALA A 29 47.415 -3.707 4.845 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.595 -1.378 3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.975 -2.062 3.669 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.235 -0.887 4.981 1.00 0.00 H new ATOM 480 N ALA A 30 47.590 -1.762 7.484 1.00 0.00 N ATOM 481 CA ALA A 30 48.520 -1.231 8.478 1.00 0.00 C ATOM 482 C ALA A 30 47.926 -1.303 9.884 1.00 0.00 C ATOM 483 O ALA A 30 48.118 -0.400 10.702 1.00 0.00 O ATOM 484 CB ALA A 30 48.870 0.217 8.132 1.00 0.00 C ATOM 0 H ALA A 30 46.604 -1.606 7.693 1.00 0.00 H new ATOM 0 HA ALA A 30 49.424 -1.840 8.463 1.00 0.00 H new ATOM 0 HB1 ALA A 30 49.564 0.611 8.875 1.00 0.00 H new ATOM 0 HB2 ALA A 30 49.334 0.254 7.146 1.00 0.00 H new ATOM 0 HB3 ALA A 30 47.962 0.820 8.128 1.00 0.00 H new ATOM 490 N SER A 31 47.233 -2.399 10.178 1.00 0.00 N ATOM 491 CA SER A 31 46.604 -2.559 11.485 1.00 0.00 C ATOM 492 C SER A 31 47.640 -2.452 12.604 1.00 0.00 C ATOM 493 O SER A 31 47.378 -1.854 13.648 1.00 0.00 O ATOM 494 CB SER A 31 45.906 -3.918 11.565 1.00 0.00 C ATOM 495 OG SER A 31 46.885 -4.948 11.557 1.00 0.00 O ATOM 0 H SER A 31 47.094 -3.181 9.538 1.00 0.00 H new ATOM 0 HA SER A 31 45.871 -1.762 11.610 1.00 0.00 H new ATOM 0 HB2 SER A 31 45.305 -3.978 12.472 1.00 0.00 H new ATOM 0 HB3 SER A 31 45.225 -4.041 10.723 1.00 0.00 H new ATOM 0 HG SER A 31 46.442 -5.821 11.610 1.00 0.00 H new ATOM 501 N ALA A 32 48.831 -2.996 12.367 1.00 0.00 N ATOM 502 CA ALA A 32 49.881 -2.969 13.378 1.00 0.00 C ATOM 503 C ALA A 32 50.288 -1.534 13.698 1.00 0.00 C ATOM 504 O ALA A 32 50.384 -1.155 14.864 1.00 0.00 O ATOM 505 CB ALA A 32 51.102 -3.748 12.883 1.00 0.00 C ATOM 0 H ALA A 32 49.090 -3.455 11.494 1.00 0.00 H new ATOM 0 HA ALA A 32 49.494 -3.433 14.285 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.882 -3.723 13.644 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.819 -4.782 12.687 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.476 -3.294 11.965 1.00 0.00 H new ATOM 511 N LEU A 33 50.506 -0.733 12.661 1.00 0.00 N ATOM 512 CA LEU A 33 50.942 0.647 12.855 1.00 0.00 C ATOM 513 C LEU A 33 49.915 1.439 13.660 1.00 0.00 C ATOM 514 O LEU A 33 50.276 2.252 14.512 1.00 0.00 O ATOM 515 CB LEU A 33 51.154 1.315 11.494 1.00 0.00 C ATOM 516 CG LEU A 33 51.756 2.709 11.690 1.00 0.00 C ATOM 517 CD1 LEU A 33 53.208 2.578 12.153 1.00 0.00 C ATOM 518 CD2 LEU A 33 51.714 3.470 10.362 1.00 0.00 C ATOM 0 H LEU A 33 50.390 -1.010 11.686 1.00 0.00 H new ATOM 0 HA LEU A 33 51.879 0.636 13.411 1.00 0.00 H new ATOM 0 HB2 LEU A 33 51.816 0.706 10.879 1.00 0.00 H new ATOM 0 HB3 LEU A 33 50.205 1.390 10.963 1.00 0.00 H new ATOM 0 HG LEU A 33 51.182 3.251 12.442 1.00 0.00 H new ATOM 0 HD11 LEU A 33 53.636 3.571 12.292 1.00 0.00 H new ATOM 0 HD12 LEU A 33 53.241 2.033 13.096 1.00 0.00 H new ATOM 0 HD13 LEU A 33 53.782 2.037 11.401 1.00 0.00 H new ATOM 0 HD21 LEU A 33 52.142 4.463 10.498 1.00 0.00 H new ATOM 0 HD22 LEU A 33 52.290 2.926 9.613 1.00 0.00 H new ATOM 0 HD23 LEU A 33 50.680 3.563 10.028 1.00 0.00 H new ATOM 530 N TRP A 34 48.638 1.198 13.387 1.00 0.00 N ATOM 531 CA TRP A 34 47.568 1.928 14.060 1.00 0.00 C ATOM 532 C TRP A 34 47.576 1.653 15.561 1.00 0.00 C ATOM 533 O TRP A 34 47.480 2.574 16.372 1.00 0.00 O ATOM 534 CB TRP A 34 46.217 1.517 13.474 1.00 0.00 C ATOM 535 CG TRP A 34 45.073 2.347 13.964 1.00 0.00 C ATOM 536 CD1 TRP A 34 44.207 1.979 14.935 1.00 0.00 C ATOM 537 CD2 TRP A 34 44.653 3.671 13.520 1.00 0.00 C ATOM 538 NE1 TRP A 34 43.283 2.990 15.118 1.00 0.00 N ATOM 539 CE2 TRP A 34 43.515 4.055 14.271 1.00 0.00 C ATOM 540 CE3 TRP A 34 45.143 4.565 12.554 1.00 0.00 C ATOM 541 CZ2 TRP A 34 42.886 5.287 14.065 1.00 0.00 C ATOM 542 CZ3 TRP A 34 44.515 5.802 12.346 1.00 0.00 C ATOM 543 CH2 TRP A 34 43.389 6.162 13.098 1.00 0.00 C ATOM 0 H TRP A 34 48.318 0.507 12.708 1.00 0.00 H new ATOM 0 HA TRP A 34 47.731 2.994 13.904 1.00 0.00 H new ATOM 0 HB2 TRP A 34 46.266 1.586 12.387 1.00 0.00 H new ATOM 0 HB3 TRP A 34 46.027 0.472 13.719 1.00 0.00 H new ATOM 0 HD1 TRP A 34 44.233 1.046 15.479 1.00 0.00 H new ATOM 0 HE1 TRP A 34 42.522 2.954 15.796 1.00 0.00 H new ATOM 0 HE3 TRP A 34 46.009 4.298 11.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 42.019 5.560 14.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 44.902 6.481 11.601 1.00 0.00 H new ATOM 0 HH2 TRP A 34 42.910 7.115 12.931 1.00 0.00 H new ATOM 554 N ALA A 35 47.689 0.380 15.921 1.00 0.00 N ATOM 555 CA ALA A 35 47.654 -0.013 17.327 1.00 0.00 C ATOM 556 C ALA A 35 48.858 0.536 18.090 1.00 0.00 C ATOM 557 O ALA A 35 48.716 1.058 19.195 1.00 0.00 O ATOM 558 CB ALA A 35 47.634 -1.538 17.439 1.00 0.00 C ATOM 0 H ALA A 35 47.805 -0.393 15.266 1.00 0.00 H new ATOM 0 HA ALA A 35 46.749 0.404 17.769 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.608 -1.825 18.490 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.750 -1.928 16.934 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.529 -1.949 16.973 1.00 0.00 H new ATOM 564 N ALA A 36 50.039 0.410 17.495 1.00 0.00 N ATOM 565 CA ALA A 36 51.268 0.854 18.146 1.00 0.00 C ATOM 566 C ALA A 36 51.283 2.367 18.361 1.00 0.00 C ATOM 567 O ALA A 36 51.828 2.851 19.352 1.00 0.00 O ATOM 568 CB ALA A 36 52.475 0.452 17.296 1.00 0.00 C ATOM 0 H ALA A 36 50.172 0.006 16.568 1.00 0.00 H new ATOM 0 HA ALA A 36 51.317 0.374 19.123 1.00 0.00 H new ATOM 0 HB1 ALA A 36 53.391 0.785 17.784 1.00 0.00 H new ATOM 0 HB2 ALA A 36 52.496 -0.632 17.184 1.00 0.00 H new ATOM 0 HB3 ALA A 36 52.399 0.917 16.313 1.00 0.00 H new ATOM 574 N ALA A 37 50.689 3.111 17.433 1.00 0.00 N ATOM 575 CA ALA A 37 50.717 4.567 17.506 1.00 0.00 C ATOM 576 C ALA A 37 49.983 5.072 18.746 1.00 0.00 C ATOM 577 O ALA A 37 50.564 5.769 19.579 1.00 0.00 O ATOM 578 CB ALA A 37 50.072 5.165 16.255 1.00 0.00 C ATOM 0 H ALA A 37 50.187 2.734 16.629 1.00 0.00 H new ATOM 0 HA ALA A 37 51.759 4.880 17.569 1.00 0.00 H new ATOM 0 HB1 ALA A 37 50.097 6.253 16.317 1.00 0.00 H new ATOM 0 HB2 ALA A 37 50.621 4.840 15.371 1.00 0.00 H new ATOM 0 HB3 ALA A 37 49.037 4.829 16.183 1.00 0.00 H new ATOM 584 N TRP A 38 48.708 4.718 18.866 1.00 0.00 N ATOM 585 CA TRP A 38 47.904 5.175 19.993 1.00 0.00 C ATOM 586 C TRP A 38 48.418 4.595 21.307 1.00 0.00 C ATOM 587 O TRP A 38 48.524 5.303 22.309 1.00 0.00 O ATOM 588 CB TRP A 38 46.444 4.768 19.790 1.00 0.00 C ATOM 589 CG TRP A 38 45.784 5.486 18.657 1.00 0.00 C ATOM 590 CD1 TRP A 38 45.549 4.958 17.434 1.00 0.00 C ATOM 591 CD2 TRP A 38 45.273 6.850 18.620 1.00 0.00 C ATOM 592 NE1 TRP A 38 44.928 5.910 16.648 1.00 0.00 N ATOM 593 CE2 TRP A 38 44.735 7.093 17.333 1.00 0.00 C ATOM 594 CE3 TRP A 38 45.225 7.889 19.565 1.00 0.00 C ATOM 595 CZ2 TRP A 38 44.169 8.326 16.998 1.00 0.00 C ATOM 596 CZ3 TRP A 38 44.656 9.128 19.233 1.00 0.00 C ATOM 597 CH2 TRP A 38 44.129 9.347 17.953 1.00 0.00 C ATOM 0 H TRP A 38 48.213 4.121 18.203 1.00 0.00 H new ATOM 0 HA TRP A 38 47.979 6.261 20.043 1.00 0.00 H new ATOM 0 HB2 TRP A 38 46.395 3.694 19.609 1.00 0.00 H new ATOM 0 HB3 TRP A 38 45.889 4.962 20.707 1.00 0.00 H new ATOM 0 HD1 TRP A 38 45.805 3.956 17.123 1.00 0.00 H new ATOM 0 HE1 TRP A 38 44.646 5.757 15.680 1.00 0.00 H new ATOM 0 HE3 TRP A 38 45.629 7.733 20.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 43.766 8.489 16.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 44.624 9.918 19.969 1.00 0.00 H new ATOM 0 HH2 TRP A 38 43.693 10.303 17.704 1.00 0.00 H new ATOM 608 N HIS A 39 48.737 3.304 21.298 1.00 0.00 N ATOM 609 CA HIS A 39 49.218 2.626 22.500 1.00 0.00 C ATOM 610 C HIS A 39 50.532 1.904 22.222 1.00 0.00 C ATOM 611 O HIS A 39 50.761 1.414 21.117 1.00 0.00 O ATOM 612 CB HIS A 39 48.175 1.615 22.978 1.00 0.00 C ATOM 613 CG HIS A 39 46.886 2.249 23.429 1.00 0.00 C ATOM 614 ND1 HIS A 39 46.572 3.538 23.784 1.00 0.00 N flip ATOM 615 CD2 HIS A 39 45.713 1.525 23.558 1.00 0.00 C flip ATOM 616 CE1 HIS A 39 45.225 3.613 24.128 1.00 0.00 C flip ATOM 617 NE2 HIS A 39 44.755 2.372 23.974 1.00 0.00 N flip ATOM 0 H HIS A 39 48.672 2.706 20.474 1.00 0.00 H new ATOM 0 HA HIS A 39 49.385 3.376 23.274 1.00 0.00 H new ATOM 0 HB2 HIS A 39 47.963 0.914 22.170 1.00 0.00 H new ATOM 0 HB3 HIS A 39 48.593 1.035 23.801 1.00 0.00 H new ATOM 0 HD1 HIS A 39 47.226 4.321 23.794 1.00 0.00 H new ATOM 0 HD2 HIS A 39 45.590 0.470 23.360 1.00 0.00 H new ATOM 0 HE1 HIS A 39 44.678 4.487 24.450 1.00 0.00 H new ATOM 625 N GLY A 40 51.388 1.835 23.236 1.00 0.00 N ATOM 626 CA GLY A 40 52.658 1.131 23.102 1.00 0.00 C ATOM 627 C GLY A 40 52.463 -0.367 23.312 1.00 0.00 C ATOM 628 O GLY A 40 51.336 -0.834 23.479 1.00 0.00 O ATOM 0 H GLY A 40 51.228 2.254 24.152 1.00 0.00 H new ATOM 0 HA2 GLY A 40 53.079 1.314 22.113 1.00 0.00 H new ATOM 0 HA3 GLY A 40 53.373 1.516 23.829 1.00 0.00 H new ATOM 632 N GLN A 41 53.561 -1.115 23.304 1.00 0.00 N ATOM 633 CA GLN A 41 53.486 -2.559 23.491 1.00 0.00 C ATOM 634 C GLN A 41 53.743 -2.922 24.949 1.00 0.00 C ATOM 635 O GLN A 41 54.839 -2.713 25.468 1.00 0.00 O ATOM 636 CB GLN A 41 54.513 -3.255 22.596 1.00 0.00 C ATOM 637 CG GLN A 41 54.307 -4.771 22.660 1.00 0.00 C ATOM 638 CD GLN A 41 53.068 -5.162 21.862 1.00 0.00 C ATOM 639 OE1 GLN A 41 53.029 -4.982 20.645 1.00 0.00 O ATOM 640 NE2 GLN A 41 52.045 -5.689 22.480 1.00 0.00 N ATOM 0 H GLN A 41 54.504 -0.750 23.171 1.00 0.00 H new ATOM 0 HA GLN A 41 52.485 -2.893 23.218 1.00 0.00 H new ATOM 0 HB2 GLN A 41 54.410 -2.907 21.568 1.00 0.00 H new ATOM 0 HB3 GLN A 41 55.523 -3.001 22.919 1.00 0.00 H new ATOM 0 HG2 GLN A 41 55.183 -5.283 22.261 1.00 0.00 H new ATOM 0 HG3 GLN A 41 54.197 -5.088 23.697 1.00 0.00 H new ATOM 0 HE21 GLN A 41 52.079 -5.837 23.489 1.00 0.00 H new ATOM 0 HE22 GLN A 41 51.212 -5.952 21.954 1.00 0.00 H new ATOM 649 N LYS A 42 52.723 -3.469 25.604 1.00 0.00 N ATOM 650 CA LYS A 42 52.836 -3.862 27.006 1.00 0.00 C ATOM 651 C LYS A 42 52.284 -5.277 27.209 1.00 0.00 C ATOM 652 O LYS A 42 51.119 -5.433 27.583 1.00 0.00 O ATOM 653 CB LYS A 42 52.073 -2.870 27.888 1.00 0.00 C ATOM 654 CG LYS A 42 52.655 -1.468 27.701 1.00 0.00 C ATOM 655 CD LYS A 42 52.191 -0.563 28.845 1.00 0.00 C ATOM 656 CE LYS A 42 52.676 0.866 28.597 1.00 0.00 C ATOM 657 NZ LYS A 42 52.744 1.601 29.891 1.00 0.00 N ATOM 0 H LYS A 42 51.810 -3.650 25.187 1.00 0.00 H new ATOM 0 HA LYS A 42 53.889 -3.855 27.289 1.00 0.00 H new ATOM 0 HB2 LYS A 42 51.015 -2.874 27.626 1.00 0.00 H new ATOM 0 HB3 LYS A 42 52.144 -3.168 28.934 1.00 0.00 H new ATOM 0 HG2 LYS A 42 53.744 -1.515 27.680 1.00 0.00 H new ATOM 0 HG3 LYS A 42 52.335 -1.055 26.744 1.00 0.00 H new ATOM 0 HD2 LYS A 42 51.104 -0.581 28.919 1.00 0.00 H new ATOM 0 HD3 LYS A 42 52.581 -0.931 29.794 1.00 0.00 H new ATOM 0 HE2 LYS A 42 53.658 0.851 28.124 1.00 0.00 H new ATOM 0 HE3 LYS A 42 52.000 1.377 27.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 53.074 2.573 29.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 51.800 1.627 30.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 53.406 1.117 30.531 1.00 0.00 H new ATOM 671 N PRO A 43 53.071 -6.306 26.972 1.00 0.00 N ATOM 672 CA PRO A 43 52.586 -7.710 27.120 1.00 0.00 C ATOM 673 C PRO A 43 52.589 -8.170 28.574 1.00 0.00 C ATOM 674 O PRO A 43 52.985 -7.426 29.471 1.00 0.00 O ATOM 675 CB PRO A 43 53.575 -8.522 26.286 1.00 0.00 C ATOM 676 CG PRO A 43 54.856 -7.763 26.353 1.00 0.00 C ATOM 677 CD PRO A 43 54.492 -6.290 26.557 1.00 0.00 C ATOM 0 HA PRO A 43 51.552 -7.824 26.793 1.00 0.00 H new ATOM 0 HB2 PRO A 43 53.693 -9.530 26.685 1.00 0.00 H new ATOM 0 HB3 PRO A 43 53.231 -8.625 25.257 1.00 0.00 H new ATOM 0 HG2 PRO A 43 55.476 -8.124 27.173 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.431 -7.895 25.437 1.00 0.00 H new ATOM 0 HD2 PRO A 43 55.121 -5.829 27.318 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.630 -5.718 25.640 1.00 0.00 H new ATOM 685 N GLY A 44 52.144 -9.402 28.800 1.00 0.00 N ATOM 686 CA GLY A 44 52.097 -9.953 30.153 1.00 0.00 C ATOM 687 C GLY A 44 50.694 -9.886 30.766 1.00 0.00 C ATOM 688 O GLY A 44 50.381 -10.652 31.678 1.00 0.00 O ATOM 0 H GLY A 44 51.813 -10.035 28.072 1.00 0.00 H new ATOM 0 HA2 GLY A 44 52.431 -10.990 30.131 1.00 0.00 H new ATOM 0 HA3 GLY A 44 52.794 -9.407 30.789 1.00 0.00 H new ATOM 692 N THR A 45 49.848 -8.980 30.274 1.00 0.00 N ATOM 693 CA THR A 45 48.488 -8.843 30.793 1.00 0.00 C ATOM 694 C THR A 45 47.471 -9.037 29.673 1.00 0.00 C ATOM 695 O THR A 45 47.802 -8.926 28.493 1.00 0.00 O ATOM 696 CB THR A 45 48.298 -7.457 31.415 1.00 0.00 C ATOM 697 OG1 THR A 45 48.437 -6.464 30.409 1.00 0.00 O ATOM 698 CG2 THR A 45 49.341 -7.229 32.511 1.00 0.00 C ATOM 0 H THR A 45 50.080 -8.333 29.520 1.00 0.00 H new ATOM 0 HA THR A 45 48.333 -9.607 31.555 1.00 0.00 H new ATOM 0 HB THR A 45 47.302 -7.394 31.854 1.00 0.00 H new ATOM 0 HG1 THR A 45 48.314 -5.577 30.806 1.00 0.00 H new ATOM 0 HG21 THR A 45 49.199 -6.241 32.948 1.00 0.00 H new ATOM 0 HG22 THR A 45 49.227 -7.988 33.285 1.00 0.00 H new ATOM 0 HG23 THR A 45 50.341 -7.295 32.081 1.00 0.00 H new ATOM 706 N HIS A 46 46.230 -9.325 30.054 1.00 0.00 N ATOM 707 CA HIS A 46 45.171 -9.541 29.075 1.00 0.00 C ATOM 708 C HIS A 46 43.806 -9.251 29.691 1.00 0.00 C ATOM 709 O HIS A 46 43.118 -8.385 29.176 1.00 0.00 O ATOM 710 CB HIS A 46 45.209 -10.986 28.574 1.00 0.00 C ATOM 711 CG HIS A 46 46.461 -11.321 27.810 1.00 0.00 C ATOM 712 ND1 HIS A 46 47.582 -11.858 28.425 1.00 0.00 N ATOM 713 CD2 HIS A 46 46.787 -11.199 26.481 1.00 0.00 C ATOM 714 CE1 HIS A 46 48.518 -12.038 27.479 1.00 0.00 C ATOM 715 NE2 HIS A 46 48.087 -11.653 26.275 1.00 0.00 N ATOM 716 OXT HIS A 46 43.469 -9.899 30.667 1.00 0.00 O ATOM 0 H HIS A 46 45.935 -9.414 31.026 1.00 0.00 H new ATOM 0 HA HIS A 46 45.332 -8.862 28.238 1.00 0.00 H new ATOM 0 HB2 HIS A 46 45.121 -11.660 29.426 1.00 0.00 H new ATOM 0 HB3 HIS A 46 44.344 -11.164 27.935 1.00 0.00 H new ATOM 0 HD2 HIS A 46 46.134 -10.810 25.713 1.00 0.00 H new ATOM 0 HE1 HIS A 46 49.500 -12.445 27.669 1.00 0.00 H new ATOM 0 HE2 HIS A 46 48.600 -11.685 25.394 1.00 0.00 H new TER 724 HIS A 46