USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 424 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0.605 (180deg=0.605) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -137:sc= -1.68 (180deg=-3.65!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.739 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.0836 X(o=-0.084,f=-0.014) USER MOD Single : A 30 SER OG : rot -73:sc= 0.299 USER MOD Single : A 41 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0365) USER MOD Single : A 44 GLN : amide:sc= -1.99! C(o=-2!,f=-3.9!) USER MOD Single : A 51 GLN : amide:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 58 GLN : amide:sc= -1.95 K(o=-1.9,f=-7.4!) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=-0.0073) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.846 -4.850 -8.858 1.00 0.00 N ATOM 2 CA MET A 1 -3.009 -3.458 -9.360 1.00 0.00 C ATOM 3 C MET A 1 -3.844 -2.596 -8.407 1.00 0.00 C ATOM 4 O MET A 1 -3.827 -1.378 -8.513 1.00 0.00 O ATOM 5 CB MET A 1 -3.675 -3.516 -10.735 1.00 0.00 C ATOM 6 CG MET A 1 -3.847 -2.153 -11.385 1.00 0.00 C ATOM 7 SD MET A 1 -4.203 -2.265 -13.149 1.00 0.00 S ATOM 8 CE MET A 1 -3.565 -0.693 -13.724 1.00 0.00 C ATOM 0 H1 MET A 1 -2.275 -5.398 -9.533 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.368 -4.832 -7.935 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.781 -5.294 -8.755 1.00 0.00 H new ATOM 0 HA MET A 1 -2.025 -2.994 -9.427 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.079 -4.150 -11.392 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.652 -3.988 -10.637 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.656 -1.617 -10.888 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.939 -1.567 -11.238 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.713 -0.612 -14.801 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.093 0.119 -13.224 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.501 -0.628 -13.498 1.00 0.00 H new ATOM 20 N ARG A 2 -4.578 -3.243 -7.493 1.00 0.00 N ATOM 21 CA ARG A 2 -5.439 -2.557 -6.513 1.00 0.00 C ATOM 22 C ARG A 2 -5.853 -3.480 -5.365 1.00 0.00 C ATOM 23 O ARG A 2 -6.061 -4.687 -5.537 1.00 0.00 O ATOM 24 CB ARG A 2 -6.649 -1.946 -7.216 1.00 0.00 C ATOM 25 CG ARG A 2 -7.648 -2.964 -7.666 1.00 0.00 C ATOM 26 CD ARG A 2 -9.055 -2.564 -7.274 1.00 0.00 C ATOM 27 NE ARG A 2 -9.951 -3.714 -7.176 1.00 0.00 N ATOM 28 CZ ARG A 2 -10.534 -4.300 -8.222 1.00 0.00 C ATOM 29 NH1 ARG A 2 -10.322 -3.850 -9.455 1.00 0.00 N ATOM 30 NH2 ARG A 2 -11.335 -5.339 -8.035 1.00 0.00 N ATOM 0 H ARG A 2 -4.594 -4.259 -7.410 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.862 -1.751 -6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.136 -1.243 -6.540 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.309 -1.375 -8.080 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.589 -3.081 -8.748 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.407 -3.932 -7.227 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.029 -2.044 -6.317 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.448 -1.861 -8.008 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.143 -4.092 -6.248 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.709 -3.049 -9.607 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.773 -4.305 -10.249 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.505 -5.689 -7.092 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.782 -5.789 -8.834 1.00 0.00 H new ATOM 44 N GLY A 3 -5.970 -2.890 -4.195 1.00 0.00 N ATOM 45 CA GLY A 3 -6.362 -3.638 -3.022 1.00 0.00 C ATOM 46 C GLY A 3 -7.284 -2.893 -2.095 1.00 0.00 C ATOM 47 O GLY A 3 -8.217 -2.231 -2.514 1.00 0.00 O ATOM 0 H GLY A 3 -5.800 -1.898 -4.032 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.850 -4.559 -3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.466 -3.925 -2.472 1.00 0.00 H new ATOM 51 N LYS A 4 -6.968 -3.008 -0.820 1.00 0.00 N ATOM 52 CA LYS A 4 -7.682 -2.370 0.254 1.00 0.00 C ATOM 53 C LYS A 4 -6.637 -1.799 1.192 1.00 0.00 C ATOM 54 O LYS A 4 -5.497 -2.237 1.144 1.00 0.00 O ATOM 55 CB LYS A 4 -8.572 -3.377 0.988 1.00 0.00 C ATOM 56 CG LYS A 4 -10.027 -3.335 0.547 1.00 0.00 C ATOM 57 CD LYS A 4 -10.968 -3.625 1.704 1.00 0.00 C ATOM 58 CE LYS A 4 -12.236 -2.791 1.613 1.00 0.00 C ATOM 59 NZ LYS A 4 -13.319 -3.329 2.481 1.00 0.00 N ATOM 0 H LYS A 4 -6.179 -3.569 -0.499 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.336 -1.586 -0.127 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.180 -4.381 0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.520 -3.183 2.059 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.254 -2.354 0.129 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.189 -4.064 -0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.227 -4.684 1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.462 -3.418 2.647 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.016 -1.763 1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.579 -2.764 0.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.166 -2.732 2.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.547 -4.301 2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.002 -3.331 3.471 1.00 0.00 H new ATOM 73 N VAL A 5 -6.989 -0.861 2.057 1.00 0.00 N ATOM 74 CA VAL A 5 -6.012 -0.306 2.968 1.00 0.00 C ATOM 75 C VAL A 5 -6.480 -0.521 4.354 1.00 0.00 C ATOM 76 O VAL A 5 -7.673 -0.330 4.639 1.00 0.00 O ATOM 77 CB VAL A 5 -5.782 1.193 2.801 1.00 0.00 C ATOM 78 CG1 VAL A 5 -4.571 1.609 3.602 1.00 0.00 C ATOM 79 CG2 VAL A 5 -5.600 1.568 1.360 1.00 0.00 C ATOM 0 H VAL A 5 -7.929 -0.476 2.144 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.072 -0.812 2.747 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.665 1.716 3.168 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.406 2.680 3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.736 1.382 4.655 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.695 1.066 3.247 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.439 2.643 1.281 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.737 1.041 0.953 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.492 1.293 0.797 1.00 0.00 H new ATOM 89 N LYS A 6 -5.526 -0.952 5.183 1.00 0.00 N ATOM 90 CA LYS A 6 -5.792 -1.275 6.567 1.00 0.00 C ATOM 91 C LYS A 6 -4.945 -0.448 7.543 1.00 0.00 C ATOM 92 O LYS A 6 -5.380 -0.193 8.664 1.00 0.00 O ATOM 93 CB LYS A 6 -5.549 -2.772 6.751 1.00 0.00 C ATOM 94 CG LYS A 6 -4.094 -3.188 6.623 1.00 0.00 C ATOM 95 CD LYS A 6 -3.835 -4.517 7.322 1.00 0.00 C ATOM 96 CE LYS A 6 -4.712 -5.630 6.769 1.00 0.00 C ATOM 97 NZ LYS A 6 -6.101 -5.562 7.303 1.00 0.00 N ATOM 0 H LYS A 6 -4.554 -1.083 4.905 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.827 -1.024 6.799 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.915 -3.070 7.734 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.137 -3.317 6.013 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.829 -3.271 5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.454 -2.418 7.053 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.786 -4.790 7.206 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.019 -4.407 8.391 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.738 -5.565 5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.274 -6.596 7.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.424 -6.518 7.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.118 -4.958 8.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.732 -5.162 6.579 1.00 0.00 H new ATOM 111 N TRP A 7 -3.747 -0.017 7.127 1.00 0.00 N ATOM 112 CA TRP A 7 -2.890 0.787 8.015 1.00 0.00 C ATOM 113 C TRP A 7 -1.869 1.649 7.257 1.00 0.00 C ATOM 114 O TRP A 7 -1.180 1.173 6.354 1.00 0.00 O ATOM 115 CB TRP A 7 -2.139 -0.115 8.999 1.00 0.00 C ATOM 116 CG TRP A 7 -3.027 -1.041 9.774 1.00 0.00 C ATOM 117 CD1 TRP A 7 -3.183 -2.378 9.567 1.00 0.00 C ATOM 118 CD2 TRP A 7 -3.872 -0.706 10.881 1.00 0.00 C ATOM 119 NE1 TRP A 7 -4.072 -2.898 10.468 1.00 0.00 N ATOM 120 CE2 TRP A 7 -4.513 -1.893 11.288 1.00 0.00 C ATOM 121 CE3 TRP A 7 -4.150 0.480 11.567 1.00 0.00 C ATOM 122 CZ2 TRP A 7 -5.414 -1.926 12.349 1.00 0.00 C ATOM 123 CZ3 TRP A 7 -5.046 0.445 12.620 1.00 0.00 C ATOM 124 CH2 TRP A 7 -5.667 -0.751 13.003 1.00 0.00 C ATOM 0 H TRP A 7 -3.354 -0.204 6.205 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.562 1.460 8.547 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.407 -0.706 8.449 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -1.584 0.510 9.698 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.677 -2.947 8.801 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.360 -3.875 10.521 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.674 1.406 11.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.896 -2.846 12.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.271 1.355 13.156 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.360 -0.745 13.832 1.00 0.00 H new ATOM 135 N PHE A 8 -1.759 2.916 7.676 1.00 0.00 N ATOM 136 CA PHE A 8 -0.800 3.868 7.097 1.00 0.00 C ATOM 137 C PHE A 8 0.146 4.388 8.179 1.00 0.00 C ATOM 138 O PHE A 8 -0.305 4.925 9.191 1.00 0.00 O ATOM 139 CB PHE A 8 -1.489 5.082 6.519 1.00 0.00 C ATOM 140 CG PHE A 8 -0.583 5.830 5.591 1.00 0.00 C ATOM 141 CD1 PHE A 8 -0.257 5.274 4.385 1.00 0.00 C ATOM 142 CD2 PHE A 8 -0.076 7.079 5.902 1.00 0.00 C ATOM 143 CE1 PHE A 8 0.531 5.908 3.489 1.00 0.00 C ATOM 144 CE2 PHE A 8 0.740 7.744 5.000 1.00 0.00 C ATOM 145 CZ PHE A 8 1.043 7.156 3.783 1.00 0.00 C ATOM 0 H PHE A 8 -2.330 3.310 8.424 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.267 3.328 6.314 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.387 4.773 5.984 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.810 5.740 7.327 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.642 4.295 4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.317 7.537 6.850 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.760 5.439 2.544 1.00 0.00 H new ATOM 0 HE2 PHE A 8 1.138 8.717 5.245 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.673 7.669 3.071 1.00 0.00 H new ATOM 155 N ASP A 9 1.437 4.274 7.956 1.00 0.00 N ATOM 156 CA ASP A 9 2.424 4.779 8.901 1.00 0.00 C ATOM 157 C ASP A 9 3.476 5.589 8.154 1.00 0.00 C ATOM 158 O ASP A 9 3.467 5.626 6.921 1.00 0.00 O ATOM 159 CB ASP A 9 3.082 3.625 9.659 1.00 0.00 C ATOM 160 CG ASP A 9 2.161 3.018 10.699 1.00 0.00 C ATOM 161 OD1 ASP A 9 1.855 3.708 11.694 1.00 0.00 O ATOM 162 OD2 ASP A 9 1.749 1.853 10.519 1.00 0.00 O ATOM 0 H ASP A 9 1.835 3.835 7.126 1.00 0.00 H new ATOM 0 HA ASP A 9 1.924 5.421 9.626 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.384 2.854 8.950 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.989 3.984 10.146 1.00 0.00 H new ATOM 167 N SER A 10 4.393 6.226 8.881 1.00 0.00 N ATOM 168 CA SER A 10 5.439 6.996 8.265 1.00 0.00 C ATOM 169 C SER A 10 4.872 8.153 7.475 1.00 0.00 C ATOM 170 O SER A 10 3.790 8.075 6.893 1.00 0.00 O ATOM 171 CB SER A 10 6.298 6.114 7.356 1.00 0.00 C ATOM 172 OG SER A 10 7.538 6.735 7.067 1.00 0.00 O ATOM 0 H SER A 10 4.421 6.215 9.901 1.00 0.00 H new ATOM 0 HA SER A 10 6.066 7.397 9.062 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.473 5.152 7.837 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.763 5.913 6.428 1.00 0.00 H new ATOM 0 HG SER A 10 8.069 6.151 6.486 1.00 0.00 H new ATOM 178 N LYS A 11 5.627 9.222 7.465 1.00 0.00 N ATOM 179 CA LYS A 11 5.237 10.428 6.746 1.00 0.00 C ATOM 180 C LYS A 11 5.209 10.174 5.233 1.00 0.00 C ATOM 181 O LYS A 11 4.603 10.941 4.486 1.00 0.00 O ATOM 182 CB LYS A 11 6.201 11.573 7.070 1.00 0.00 C ATOM 183 CG LYS A 11 5.701 12.495 8.170 1.00 0.00 C ATOM 184 CD LYS A 11 4.986 13.708 7.597 1.00 0.00 C ATOM 185 CE LYS A 11 3.824 14.137 8.479 1.00 0.00 C ATOM 186 NZ LYS A 11 3.452 15.560 8.254 1.00 0.00 N ATOM 0 H LYS A 11 6.523 9.291 7.947 1.00 0.00 H new ATOM 0 HA LYS A 11 4.234 10.708 7.067 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.163 11.154 7.367 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.374 12.158 6.167 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.023 11.948 8.825 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.541 12.822 8.782 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.691 14.533 7.495 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.619 13.477 6.597 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.962 13.501 8.279 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.090 13.993 9.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.656 15.813 8.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.266 16.170 8.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.173 15.693 7.261 1.00 0.00 H new ATOM 200 N LYS A 12 5.832 9.078 4.788 1.00 0.00 N ATOM 201 CA LYS A 12 5.838 8.716 3.392 1.00 0.00 C ATOM 202 C LYS A 12 4.873 7.537 3.206 1.00 0.00 C ATOM 203 O LYS A 12 3.780 7.564 3.773 1.00 0.00 O ATOM 204 CB LYS A 12 7.270 8.388 2.957 1.00 0.00 C ATOM 205 CG LYS A 12 8.230 9.558 3.106 1.00 0.00 C ATOM 206 CD LYS A 12 9.035 9.461 4.392 1.00 0.00 C ATOM 207 CE LYS A 12 10.426 10.051 4.224 1.00 0.00 C ATOM 208 NZ LYS A 12 11.114 10.230 5.532 1.00 0.00 N ATOM 0 H LYS A 12 6.339 8.430 5.391 1.00 0.00 H new ATOM 0 HA LYS A 12 5.499 9.537 2.760 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.638 7.549 3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.261 8.066 1.916 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.908 9.584 2.253 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.670 10.493 3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.511 9.985 5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.116 8.417 4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.023 9.399 3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.354 11.013 3.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.059 10.634 5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.558 10.873 6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.206 9.308 6.005 1.00 0.00 H new ATOM 222 N GLY A 13 5.236 6.518 2.423 1.00 0.00 N ATOM 223 CA GLY A 13 4.328 5.408 2.223 1.00 0.00 C ATOM 224 C GLY A 13 4.619 4.160 3.049 1.00 0.00 C ATOM 225 O GLY A 13 5.072 3.161 2.499 1.00 0.00 O ATOM 0 H GLY A 13 6.128 6.446 1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.316 5.744 2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.344 5.135 1.168 1.00 0.00 H new ATOM 229 N TYR A 14 4.355 4.195 4.339 1.00 0.00 N ATOM 230 CA TYR A 14 4.584 3.034 5.190 1.00 0.00 C ATOM 231 C TYR A 14 3.241 2.522 5.676 1.00 0.00 C ATOM 232 O TYR A 14 2.283 3.286 5.762 1.00 0.00 O ATOM 233 CB TYR A 14 5.473 3.401 6.385 1.00 0.00 C ATOM 234 CG TYR A 14 6.042 2.222 7.138 1.00 0.00 C ATOM 235 CD1 TYR A 14 6.719 1.221 6.476 1.00 0.00 C ATOM 236 CD2 TYR A 14 5.906 2.122 8.517 1.00 0.00 C ATOM 237 CE1 TYR A 14 7.250 0.141 7.155 1.00 0.00 C ATOM 238 CE2 TYR A 14 6.432 1.048 9.209 1.00 0.00 C ATOM 239 CZ TYR A 14 7.102 0.059 8.523 1.00 0.00 C ATOM 240 OH TYR A 14 7.630 -1.013 9.206 1.00 0.00 O ATOM 0 H TYR A 14 3.982 5.011 4.825 1.00 0.00 H new ATOM 0 HA TYR A 14 5.097 2.260 4.619 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.297 4.019 6.030 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.893 4.011 7.078 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.837 1.282 5.404 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.381 2.896 9.057 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.777 -0.633 6.618 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.319 0.984 10.281 1.00 0.00 H new ATOM 0 HH TYR A 14 7.439 -0.918 10.162 1.00 0.00 H new ATOM 250 N GLY A 15 3.167 1.240 5.984 1.00 0.00 N ATOM 251 CA GLY A 15 1.906 0.683 6.462 1.00 0.00 C ATOM 252 C GLY A 15 1.620 -0.735 6.038 1.00 0.00 C ATOM 253 O GLY A 15 2.523 -1.500 5.702 1.00 0.00 O ATOM 0 H GLY A 15 3.939 0.577 5.916 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.900 0.726 7.551 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.093 1.319 6.113 1.00 0.00 H new ATOM 257 N PHE A 16 0.328 -1.067 6.063 1.00 0.00 N ATOM 258 CA PHE A 16 -0.162 -2.378 5.699 1.00 0.00 C ATOM 259 C PHE A 16 -1.349 -2.249 4.765 1.00 0.00 C ATOM 260 O PHE A 16 -2.238 -1.409 4.967 1.00 0.00 O ATOM 261 CB PHE A 16 -0.630 -3.142 6.928 1.00 0.00 C ATOM 262 CG PHE A 16 0.434 -3.406 7.971 1.00 0.00 C ATOM 263 CD1 PHE A 16 1.768 -3.544 7.618 1.00 0.00 C ATOM 264 CD2 PHE A 16 0.094 -3.515 9.312 1.00 0.00 C ATOM 265 CE1 PHE A 16 2.736 -3.782 8.575 1.00 0.00 C ATOM 266 CE2 PHE A 16 1.059 -3.756 10.272 1.00 0.00 C ATOM 267 CZ PHE A 16 2.381 -3.888 9.903 1.00 0.00 C ATOM 0 H PHE A 16 -0.408 -0.418 6.341 1.00 0.00 H new ATOM 0 HA PHE A 16 0.657 -2.911 5.216 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.442 -2.584 7.395 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.044 -4.097 6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.055 -3.464 6.580 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.939 -3.410 9.610 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.771 -3.885 8.283 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.777 -3.841 11.311 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.136 -4.074 10.652 1.00 0.00 H new ATOM 277 N ILE A 17 -1.363 -3.066 3.742 1.00 0.00 N ATOM 278 CA ILE A 17 -2.429 -3.025 2.768 1.00 0.00 C ATOM 279 C ILE A 17 -3.104 -4.390 2.620 1.00 0.00 C ATOM 280 O ILE A 17 -2.580 -5.379 3.077 1.00 0.00 O ATOM 281 CB ILE A 17 -1.838 -2.655 1.386 1.00 0.00 C ATOM 282 CG1 ILE A 17 -0.730 -1.602 1.521 1.00 0.00 C ATOM 283 CG2 ILE A 17 -2.923 -2.283 0.360 1.00 0.00 C ATOM 284 CD1 ILE A 17 -0.941 -0.348 0.753 1.00 0.00 C ATOM 0 H ILE A 17 -0.647 -3.770 3.560 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.160 -2.291 3.108 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.365 -3.548 0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.621 -1.348 2.575 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.212 -2.048 1.202 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.454 -2.032 -0.591 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.597 -3.128 0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.488 -1.425 0.723 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.101 0.326 0.919 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.016 -0.580 -0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.862 0.131 1.085 1.00 0.00 H new ATOM 296 N THR A 18 -4.246 -4.446 1.943 1.00 0.00 N ATOM 297 CA THR A 18 -4.918 -5.727 1.690 1.00 0.00 C ATOM 298 C THR A 18 -5.148 -5.886 0.188 1.00 0.00 C ATOM 299 O THR A 18 -5.776 -5.046 -0.423 1.00 0.00 O ATOM 300 CB THR A 18 -6.254 -5.838 2.434 1.00 0.00 C ATOM 301 OG1 THR A 18 -6.050 -5.816 3.835 1.00 0.00 O ATOM 302 CG2 THR A 18 -7.036 -7.106 2.101 1.00 0.00 C ATOM 0 H THR A 18 -4.726 -3.631 1.561 1.00 0.00 H new ATOM 0 HA THR A 18 -4.273 -6.523 2.062 1.00 0.00 H new ATOM 0 HB THR A 18 -6.836 -4.978 2.103 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.914 -5.886 4.292 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.969 -7.116 2.664 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.256 -7.128 1.034 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.442 -7.980 2.367 1.00 0.00 H new ATOM 310 N LYS A 19 -4.654 -6.962 -0.413 1.00 0.00 N ATOM 311 CA LYS A 19 -4.857 -7.158 -1.850 1.00 0.00 C ATOM 312 C LYS A 19 -6.324 -7.451 -2.122 1.00 0.00 C ATOM 313 O LYS A 19 -6.964 -8.136 -1.326 1.00 0.00 O ATOM 314 CB LYS A 19 -3.983 -8.290 -2.377 1.00 0.00 C ATOM 315 CG LYS A 19 -4.171 -9.582 -1.613 1.00 0.00 C ATOM 316 CD LYS A 19 -2.841 -10.234 -1.268 1.00 0.00 C ATOM 317 CE LYS A 19 -2.527 -11.391 -2.204 1.00 0.00 C ATOM 318 NZ LYS A 19 -1.947 -10.922 -3.492 1.00 0.00 N ATOM 0 H LYS A 19 -4.123 -7.697 0.054 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.569 -6.245 -2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.212 -8.459 -3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.936 -7.990 -2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.727 -9.385 -0.697 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.770 -10.272 -2.207 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.045 -9.492 -1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.867 -10.594 -0.239 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.828 -12.072 -1.718 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.438 -11.956 -2.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.747 -11.741 -4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.624 -10.293 -3.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.064 -10.405 -3.307 1.00 0.00 H new ATOM 332 N ASP A 20 -6.838 -6.904 -3.244 1.00 0.00 N ATOM 333 CA ASP A 20 -8.251 -7.051 -3.679 1.00 0.00 C ATOM 334 C ASP A 20 -9.103 -7.951 -2.754 1.00 0.00 C ATOM 335 O ASP A 20 -9.682 -7.469 -1.780 1.00 0.00 O ATOM 336 CB ASP A 20 -8.294 -7.549 -5.132 1.00 0.00 C ATOM 337 CG ASP A 20 -9.709 -7.714 -5.656 1.00 0.00 C ATOM 338 OD1 ASP A 20 -10.609 -6.996 -5.173 1.00 0.00 O ATOM 339 OD2 ASP A 20 -9.917 -8.563 -6.550 1.00 0.00 O ATOM 0 H ASP A 20 -6.279 -6.340 -3.884 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.707 -6.063 -3.612 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.756 -6.846 -5.768 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.773 -8.504 -5.199 1.00 0.00 H new ATOM 344 N GLU A 21 -9.163 -9.248 -3.050 1.00 0.00 N ATOM 345 CA GLU A 21 -9.926 -10.187 -2.231 1.00 0.00 C ATOM 346 C GLU A 21 -9.006 -11.221 -1.585 1.00 0.00 C ATOM 347 O GLU A 21 -9.402 -12.367 -1.370 1.00 0.00 O ATOM 348 CB GLU A 21 -10.969 -10.899 -3.084 1.00 0.00 C ATOM 349 CG GLU A 21 -12.276 -10.134 -3.216 1.00 0.00 C ATOM 350 CD GLU A 21 -13.295 -10.865 -4.067 1.00 0.00 C ATOM 351 OE1 GLU A 21 -13.590 -12.040 -3.764 1.00 0.00 O ATOM 352 OE2 GLU A 21 -13.798 -10.262 -5.038 1.00 0.00 O ATOM 0 H GLU A 21 -8.693 -9.672 -3.850 1.00 0.00 H new ATOM 0 HA GLU A 21 -10.423 -9.621 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.557 -11.071 -4.078 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -11.173 -11.878 -2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.693 -9.961 -2.224 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -12.078 -9.156 -3.653 1.00 0.00 H new ATOM 359 N GLY A 22 -7.770 -10.824 -1.317 1.00 0.00 N ATOM 360 CA GLY A 22 -6.805 -11.748 -0.742 1.00 0.00 C ATOM 361 C GLY A 22 -6.585 -11.597 0.755 1.00 0.00 C ATOM 362 O GLY A 22 -7.460 -11.917 1.560 1.00 0.00 O ATOM 0 H GLY A 22 -7.416 -9.882 -1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.135 -12.767 -0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.850 -11.615 -1.250 1.00 0.00 H new ATOM 366 N GLY A 23 -5.394 -11.126 1.117 1.00 0.00 N ATOM 367 CA GLY A 23 -5.027 -10.951 2.505 1.00 0.00 C ATOM 368 C GLY A 23 -4.407 -9.597 2.753 1.00 0.00 C ATOM 369 O GLY A 23 -4.835 -8.612 2.177 1.00 0.00 O ATOM 0 H GLY A 23 -4.666 -10.859 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.911 -11.067 3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.325 -11.732 2.797 1.00 0.00 H new ATOM 373 N ASP A 24 -3.390 -9.538 3.603 1.00 0.00 N ATOM 374 CA ASP A 24 -2.746 -8.265 3.907 1.00 0.00 C ATOM 375 C ASP A 24 -1.269 -8.245 3.540 1.00 0.00 C ATOM 376 O ASP A 24 -0.554 -9.242 3.649 1.00 0.00 O ATOM 377 CB ASP A 24 -2.914 -7.940 5.392 1.00 0.00 C ATOM 378 CG ASP A 24 -2.225 -8.949 6.290 1.00 0.00 C ATOM 379 OD1 ASP A 24 -0.987 -8.874 6.426 1.00 0.00 O ATOM 380 OD2 ASP A 24 -2.926 -9.814 6.858 1.00 0.00 O ATOM 0 H ASP A 24 -2.997 -10.344 4.089 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.237 -7.507 3.296 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.511 -6.947 5.591 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.976 -7.908 5.635 1.00 0.00 H new ATOM 385 N VAL A 25 -0.844 -7.066 3.111 1.00 0.00 N ATOM 386 CA VAL A 25 0.509 -6.793 2.715 1.00 0.00 C ATOM 387 C VAL A 25 1.135 -5.802 3.672 1.00 0.00 C ATOM 388 O VAL A 25 0.551 -5.410 4.682 1.00 0.00 O ATOM 389 CB VAL A 25 0.574 -6.255 1.234 1.00 0.00 C ATOM 390 CG1 VAL A 25 0.700 -4.718 1.112 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.735 -6.904 0.522 1.00 0.00 C ATOM 0 H VAL A 25 -1.458 -6.256 3.030 1.00 0.00 H new ATOM 0 HA VAL A 25 1.073 -7.725 2.751 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.380 -6.517 0.777 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.738 -4.438 0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.161 -4.244 1.583 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.612 -4.387 1.608 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.785 -6.536 -0.503 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.662 -6.660 1.041 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.598 -7.985 0.513 1.00 0.00 H new ATOM 401 N PHE A 26 2.313 -5.397 3.301 1.00 0.00 N ATOM 402 CA PHE A 26 3.081 -4.453 4.023 1.00 0.00 C ATOM 403 C PHE A 26 3.553 -3.401 3.045 1.00 0.00 C ATOM 404 O PHE A 26 3.495 -3.609 1.840 1.00 0.00 O ATOM 405 CB PHE A 26 4.278 -5.153 4.646 1.00 0.00 C ATOM 406 CG PHE A 26 3.930 -6.383 5.441 1.00 0.00 C ATOM 407 CD1 PHE A 26 2.784 -6.429 6.219 1.00 0.00 C ATOM 408 CD2 PHE A 26 4.756 -7.496 5.409 1.00 0.00 C ATOM 409 CE1 PHE A 26 2.468 -7.557 6.948 1.00 0.00 C ATOM 410 CE2 PHE A 26 4.446 -8.629 6.137 1.00 0.00 C ATOM 411 CZ PHE A 26 3.300 -8.660 6.908 1.00 0.00 C ATOM 0 H PHE A 26 2.773 -5.733 2.455 1.00 0.00 H new ATOM 0 HA PHE A 26 2.490 -3.995 4.816 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.974 -5.431 3.855 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.798 -4.449 5.296 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.130 -5.571 6.255 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.653 -7.477 4.808 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.571 -7.578 7.549 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.099 -9.489 6.103 1.00 0.00 H new ATOM 0 HZ PHE A 26 3.055 -9.544 7.478 1.00 0.00 H new ATOM 421 N VAL A 27 4.020 -2.281 3.543 1.00 0.00 N ATOM 422 CA VAL A 27 4.497 -1.227 2.668 1.00 0.00 C ATOM 423 C VAL A 27 5.614 -0.478 3.390 1.00 0.00 C ATOM 424 O VAL A 27 5.619 -0.412 4.617 1.00 0.00 O ATOM 425 CB VAL A 27 3.325 -0.354 2.093 1.00 0.00 C ATOM 426 CG1 VAL A 27 1.966 -0.899 2.533 1.00 0.00 C ATOM 427 CG2 VAL A 27 3.451 1.135 2.382 1.00 0.00 C ATOM 0 H VAL A 27 4.081 -2.073 4.540 1.00 0.00 H new ATOM 0 HA VAL A 27 4.937 -1.637 1.759 1.00 0.00 H new ATOM 0 HB VAL A 27 3.402 -0.439 1.009 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.173 -0.275 2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.849 -1.921 2.171 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.905 -0.890 3.621 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.601 1.663 1.950 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.468 1.296 3.460 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.374 1.514 1.944 1.00 0.00 H new ATOM 437 N HIS A 28 6.602 -0.016 2.632 1.00 0.00 N ATOM 438 CA HIS A 28 7.785 0.606 3.224 1.00 0.00 C ATOM 439 C HIS A 28 7.807 2.134 3.267 1.00 0.00 C ATOM 440 O HIS A 28 8.147 2.699 4.300 1.00 0.00 O ATOM 441 CB HIS A 28 9.029 0.123 2.476 1.00 0.00 C ATOM 442 CG HIS A 28 10.248 0.030 3.339 1.00 0.00 C ATOM 443 ND1 HIS A 28 11.529 -0.015 2.831 1.00 0.00 N ATOM 444 CD2 HIS A 28 10.379 -0.024 4.687 1.00 0.00 C ATOM 445 CE1 HIS A 28 12.394 -0.096 3.826 1.00 0.00 C ATOM 446 NE2 HIS A 28 11.721 -0.102 4.962 1.00 0.00 N ATOM 0 H HIS A 28 6.610 -0.059 1.613 1.00 0.00 H new ATOM 0 HA HIS A 28 7.763 0.294 4.268 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.825 -0.856 2.043 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.231 0.802 1.648 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.577 -0.009 5.410 1.00 0.00 H new ATOM 0 HE1 HIS A 28 13.468 -0.148 3.727 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.132 -0.156 5.894 1.00 0.00 H new ATOM 455 N TRP A 29 7.480 2.784 2.147 1.00 0.00 N ATOM 456 CA TRP A 29 7.505 4.251 1.994 1.00 0.00 C ATOM 457 C TRP A 29 7.899 4.607 0.592 1.00 0.00 C ATOM 458 O TRP A 29 7.713 5.760 0.194 1.00 0.00 O ATOM 459 CB TRP A 29 8.456 4.988 2.968 1.00 0.00 C ATOM 460 CG TRP A 29 9.898 4.550 2.892 1.00 0.00 C ATOM 461 CD1 TRP A 29 10.583 3.796 3.809 1.00 0.00 C ATOM 462 CD2 TRP A 29 10.845 4.867 1.858 1.00 0.00 C ATOM 463 NE1 TRP A 29 11.877 3.605 3.395 1.00 0.00 N ATOM 464 CE2 TRP A 29 12.065 4.251 2.205 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.783 5.601 0.667 1.00 0.00 C ATOM 466 CZ2 TRP A 29 13.204 4.348 1.409 1.00 0.00 C ATOM 467 CZ3 TRP A 29 11.916 5.696 -0.120 1.00 0.00 C ATOM 468 CH2 TRP A 29 13.110 5.072 0.254 1.00 0.00 C ATOM 0 H TRP A 29 7.183 2.300 1.300 1.00 0.00 H new ATOM 0 HA TRP A 29 6.494 4.581 2.232 1.00 0.00 H new ATOM 0 HB2 TRP A 29 8.404 6.058 2.765 1.00 0.00 H new ATOM 0 HB3 TRP A 29 8.098 4.839 3.987 1.00 0.00 H new ATOM 0 HD1 TRP A 29 10.164 3.408 4.726 1.00 0.00 H new ATOM 0 HE1 TRP A 29 12.585 3.067 3.895 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.865 6.085 0.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 14.128 3.868 1.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.878 6.262 -1.039 1.00 0.00 H new ATOM 0 HH2 TRP A 29 13.977 5.164 -0.384 1.00 0.00 H new ATOM 479 N SER A 30 8.377 3.614 -0.176 1.00 0.00 N ATOM 480 CA SER A 30 8.742 3.835 -1.541 1.00 0.00 C ATOM 481 C SER A 30 7.785 3.068 -2.447 1.00 0.00 C ATOM 482 O SER A 30 8.087 2.772 -3.603 1.00 0.00 O ATOM 483 CB SER A 30 10.191 3.410 -1.801 1.00 0.00 C ATOM 484 OG SER A 30 10.677 2.580 -0.759 1.00 0.00 O ATOM 0 H SER A 30 8.511 2.656 0.148 1.00 0.00 H new ATOM 0 HA SER A 30 8.670 4.901 -1.758 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.252 2.879 -2.751 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.822 4.294 -1.889 1.00 0.00 H new ATOM 0 HG SER A 30 10.841 3.122 0.041 1.00 0.00 H new ATOM 490 N ALA A 31 6.582 2.837 -1.910 1.00 0.00 N ATOM 491 CA ALA A 31 5.503 2.213 -2.631 1.00 0.00 C ATOM 492 C ALA A 31 4.334 3.205 -2.629 1.00 0.00 C ATOM 493 O ALA A 31 3.587 3.281 -3.594 1.00 0.00 O ATOM 494 CB ALA A 31 5.114 0.885 -2.005 1.00 0.00 C ATOM 0 H ALA A 31 6.343 3.087 -0.950 1.00 0.00 H new ATOM 0 HA ALA A 31 5.804 1.983 -3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.297 0.440 -2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.972 0.212 -2.016 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.794 1.048 -0.976 1.00 0.00 H new ATOM 629 N LEU A 40 -3.195 7.008 2.165 1.00 0.00 N ATOM 630 CA LEU A 40 -3.845 5.838 2.695 1.00 0.00 C ATOM 631 C LEU A 40 -4.630 6.180 3.931 1.00 0.00 C ATOM 632 O LEU A 40 -4.081 6.491 4.988 1.00 0.00 O ATOM 633 CB LEU A 40 -2.845 4.800 3.079 1.00 0.00 C ATOM 634 CG LEU A 40 -1.938 4.244 1.994 1.00 0.00 C ATOM 635 CD1 LEU A 40 -2.439 2.893 1.549 1.00 0.00 C ATOM 636 CD2 LEU A 40 -1.774 5.167 0.807 1.00 0.00 C ATOM 0 HA LEU A 40 -4.504 5.460 1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.212 5.220 3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.386 3.964 3.522 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.946 4.147 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.784 2.500 0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.445 2.209 2.398 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.451 2.992 1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.114 4.703 0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -2.747 5.352 0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.343 6.112 1.138 1.00 0.00 H new ATOM 648 N LYS A 41 -5.902 6.081 3.788 1.00 0.00 N ATOM 649 CA LYS A 41 -6.817 6.337 4.890 1.00 0.00 C ATOM 650 C LYS A 41 -6.924 5.122 5.808 1.00 0.00 C ATOM 651 O LYS A 41 -7.563 5.183 6.855 1.00 0.00 O ATOM 652 CB LYS A 41 -8.178 6.746 4.348 1.00 0.00 C ATOM 653 CG LYS A 41 -8.052 7.747 3.217 1.00 0.00 C ATOM 654 CD LYS A 41 -8.298 7.107 1.865 1.00 0.00 C ATOM 655 CE LYS A 41 -7.598 7.871 0.755 1.00 0.00 C ATOM 656 NZ LYS A 41 -8.087 9.273 0.652 1.00 0.00 N ATOM 0 H LYS A 41 -6.358 5.822 2.913 1.00 0.00 H new ATOM 0 HA LYS A 41 -6.424 7.159 5.489 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.710 5.863 3.995 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.775 7.177 5.151 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.764 8.558 3.369 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.056 8.190 3.233 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.944 6.076 1.879 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.369 7.073 1.666 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.523 7.874 0.938 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.758 7.360 -0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.673 9.724 -0.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.124 9.274 0.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.806 9.802 1.502 1.00 0.00 H new ATOM 670 N GLU A 42 -6.262 4.029 5.411 1.00 0.00 N ATOM 671 CA GLU A 42 -6.233 2.783 6.199 1.00 0.00 C ATOM 672 C GLU A 42 -7.532 1.971 6.103 1.00 0.00 C ATOM 673 O GLU A 42 -7.648 0.915 6.715 1.00 0.00 O ATOM 674 CB GLU A 42 -5.860 3.080 7.676 1.00 0.00 C ATOM 675 CG GLU A 42 -7.031 3.219 8.654 1.00 0.00 C ATOM 676 CD GLU A 42 -7.209 1.991 9.526 1.00 0.00 C ATOM 677 OE1 GLU A 42 -6.395 1.797 10.453 1.00 0.00 O ATOM 678 OE2 GLU A 42 -8.164 1.223 9.282 1.00 0.00 O ATOM 0 H GLU A 42 -5.733 3.979 4.540 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.458 2.155 5.760 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.209 2.282 8.032 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.279 4.002 7.704 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.869 4.090 9.288 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.949 3.399 8.094 1.00 0.00 H new ATOM 685 N GLY A 43 -8.502 2.471 5.358 1.00 0.00 N ATOM 686 CA GLY A 43 -9.772 1.760 5.206 1.00 0.00 C ATOM 687 C GLY A 43 -10.378 1.909 3.829 1.00 0.00 C ATOM 688 O GLY A 43 -11.576 2.170 3.710 1.00 0.00 O ATOM 0 H GLY A 43 -8.443 3.355 4.852 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.615 0.702 5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.479 2.130 5.949 1.00 0.00 H new ATOM 692 N GLN A 44 -9.569 1.814 2.800 1.00 0.00 N ATOM 693 CA GLN A 44 -10.065 2.028 1.424 1.00 0.00 C ATOM 694 C GLN A 44 -9.476 1.032 0.470 1.00 0.00 C ATOM 695 O GLN A 44 -8.998 -0.003 0.887 1.00 0.00 O ATOM 696 CB GLN A 44 -9.739 3.466 1.000 1.00 0.00 C ATOM 697 CG GLN A 44 -10.313 4.506 1.943 1.00 0.00 C ATOM 698 CD GLN A 44 -11.191 5.524 1.237 1.00 0.00 C ATOM 699 OE1 GLN A 44 -11.135 5.668 0.016 1.00 0.00 O ATOM 700 NE2 GLN A 44 -12.009 6.234 2.006 1.00 0.00 N ATOM 0 H GLN A 44 -8.575 1.594 2.867 1.00 0.00 H new ATOM 0 HA GLN A 44 -11.145 1.881 1.403 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.657 3.588 0.949 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.127 3.640 -0.004 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.896 4.006 2.716 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -9.496 5.024 2.445 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.022 6.081 3.014 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -12.624 6.932 1.588 1.00 0.00 H new ATOM 709 N VAL A 45 -9.546 1.338 -0.810 1.00 0.00 N ATOM 710 CA VAL A 45 -9.048 0.478 -1.833 1.00 0.00 C ATOM 711 C VAL A 45 -7.981 1.243 -2.568 1.00 0.00 C ATOM 712 O VAL A 45 -8.136 2.411 -2.878 1.00 0.00 O ATOM 713 CB VAL A 45 -10.235 0.064 -2.712 1.00 0.00 C ATOM 714 CG1 VAL A 45 -9.808 -0.695 -3.961 1.00 0.00 C ATOM 715 CG2 VAL A 45 -11.205 -0.765 -1.889 1.00 0.00 C ATOM 0 H VAL A 45 -9.957 2.203 -1.160 1.00 0.00 H new ATOM 0 HA VAL A 45 -8.596 -0.440 -1.457 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.723 0.975 -3.059 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -10.690 -0.962 -4.544 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -9.152 -0.066 -4.563 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -9.276 -1.601 -3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -12.050 -1.061 -2.511 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -10.698 -1.656 -1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -11.564 -0.174 -1.046 1.00 0.00 H new ATOM 725 N VAL A 46 -6.863 0.607 -2.767 1.00 0.00 N ATOM 726 CA VAL A 46 -5.741 1.262 -3.392 1.00 0.00 C ATOM 727 C VAL A 46 -5.484 0.610 -4.721 1.00 0.00 C ATOM 728 O VAL A 46 -6.072 -0.409 -5.014 1.00 0.00 O ATOM 729 CB VAL A 46 -4.512 1.180 -2.427 1.00 0.00 C ATOM 730 CG1 VAL A 46 -3.196 0.750 -3.090 1.00 0.00 C ATOM 731 CG2 VAL A 46 -4.327 2.499 -1.683 1.00 0.00 C ATOM 0 H VAL A 46 -6.700 -0.366 -2.507 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.941 2.317 -3.578 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.754 0.382 -1.724 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.404 0.723 -2.342 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.316 -0.241 -3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.933 1.463 -3.872 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.468 2.423 -1.017 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.160 3.302 -2.401 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.221 2.716 -1.099 1.00 0.00 H new ATOM 741 N GLU A 47 -4.586 1.191 -5.481 1.00 0.00 N ATOM 742 CA GLU A 47 -4.198 0.656 -6.773 1.00 0.00 C ATOM 743 C GLU A 47 -2.724 0.287 -6.646 1.00 0.00 C ATOM 744 O GLU A 47 -1.865 1.166 -6.705 1.00 0.00 O ATOM 745 CB GLU A 47 -4.406 1.700 -7.876 1.00 0.00 C ATOM 746 CG GLU A 47 -5.504 1.328 -8.856 1.00 0.00 C ATOM 747 CD GLU A 47 -6.192 2.541 -9.450 1.00 0.00 C ATOM 748 OE1 GLU A 47 -5.491 3.524 -9.770 1.00 0.00 O ATOM 749 OE2 GLU A 47 -7.433 2.508 -9.595 1.00 0.00 O ATOM 0 H GLU A 47 -4.100 2.050 -5.224 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.802 -0.210 -7.045 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.647 2.659 -7.418 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.472 1.833 -8.421 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.080 0.726 -9.660 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.243 0.708 -8.349 1.00 0.00 H new ATOM 756 N PHE A 48 -2.424 -0.988 -6.370 1.00 0.00 N ATOM 757 CA PHE A 48 -1.037 -1.369 -6.130 1.00 0.00 C ATOM 758 C PHE A 48 -0.583 -2.693 -6.718 1.00 0.00 C ATOM 759 O PHE A 48 -1.350 -3.451 -7.291 1.00 0.00 O ATOM 760 CB PHE A 48 -0.783 -1.377 -4.614 1.00 0.00 C ATOM 761 CG PHE A 48 -1.395 -2.537 -3.854 1.00 0.00 C ATOM 762 CD1 PHE A 48 -2.321 -3.408 -4.435 1.00 0.00 C ATOM 763 CD2 PHE A 48 -1.024 -2.758 -2.542 1.00 0.00 C ATOM 764 CE1 PHE A 48 -2.850 -4.461 -3.718 1.00 0.00 C ATOM 765 CE2 PHE A 48 -1.558 -3.812 -1.827 1.00 0.00 C ATOM 766 CZ PHE A 48 -2.467 -4.662 -2.412 1.00 0.00 C ATOM 0 H PHE A 48 -3.102 -1.748 -6.310 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.446 -0.621 -6.658 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.294 -1.382 -4.444 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.168 -0.447 -4.194 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.627 -3.254 -5.459 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.309 -2.100 -2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.564 -5.126 -4.181 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.260 -3.970 -0.801 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.879 -5.485 -1.848 1.00 0.00 H new ATOM 776 N GLU A 49 0.704 -2.964 -6.505 1.00 0.00 N ATOM 777 CA GLU A 49 1.332 -4.188 -6.948 1.00 0.00 C ATOM 778 C GLU A 49 2.133 -4.732 -5.786 1.00 0.00 C ATOM 779 O GLU A 49 2.468 -3.994 -4.864 1.00 0.00 O ATOM 780 CB GLU A 49 2.227 -3.928 -8.165 1.00 0.00 C ATOM 781 CG GLU A 49 3.176 -5.066 -8.508 1.00 0.00 C ATOM 782 CD GLU A 49 2.454 -6.297 -9.019 1.00 0.00 C ATOM 783 OE1 GLU A 49 1.942 -7.074 -8.187 1.00 0.00 O ATOM 784 OE2 GLU A 49 2.401 -6.483 -10.254 1.00 0.00 O ATOM 0 H GLU A 49 1.336 -2.330 -6.016 1.00 0.00 H new ATOM 0 HA GLU A 49 0.581 -4.914 -7.259 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.594 -3.728 -9.029 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.812 -3.027 -7.983 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.886 -4.727 -9.263 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.754 -5.330 -7.623 1.00 0.00 H new ATOM 791 N ILE A 50 2.413 -6.016 -5.811 1.00 0.00 N ATOM 792 CA ILE A 50 3.147 -6.637 -4.718 1.00 0.00 C ATOM 793 C ILE A 50 4.183 -7.631 -5.216 1.00 0.00 C ATOM 794 O ILE A 50 3.955 -8.364 -6.178 1.00 0.00 O ATOM 795 CB ILE A 50 2.188 -7.348 -3.745 1.00 0.00 C ATOM 796 CG1 ILE A 50 0.988 -6.438 -3.396 1.00 0.00 C ATOM 797 CG2 ILE A 50 2.936 -7.794 -2.494 1.00 0.00 C ATOM 798 CD1 ILE A 50 1.287 -5.362 -2.371 1.00 0.00 C ATOM 0 H ILE A 50 2.149 -6.650 -6.565 1.00 0.00 H new ATOM 0 HA ILE A 50 3.666 -5.833 -4.197 1.00 0.00 H new ATOM 0 HB ILE A 50 1.792 -8.239 -4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 50 0.633 -5.962 -4.310 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.174 -7.060 -3.023 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.245 -8.295 -1.816 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.734 -8.483 -2.773 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.365 -6.924 -1.997 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.388 -4.773 -2.189 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.611 -5.827 -1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 50 2.077 -4.711 -2.746 1.00 0.00 H new ATOM 810 N GLN A 51 5.323 -7.646 -4.540 1.00 0.00 N ATOM 811 CA GLN A 51 6.416 -8.545 -4.885 1.00 0.00 C ATOM 812 C GLN A 51 6.925 -9.271 -3.645 1.00 0.00 C ATOM 813 O GLN A 51 7.146 -8.655 -2.601 1.00 0.00 O ATOM 814 CB GLN A 51 7.558 -7.767 -5.542 1.00 0.00 C ATOM 815 CG GLN A 51 7.415 -7.634 -7.049 1.00 0.00 C ATOM 816 CD GLN A 51 8.693 -7.164 -7.715 1.00 0.00 C ATOM 817 OE1 GLN A 51 9.089 -7.681 -8.759 1.00 0.00 O ATOM 818 NE2 GLN A 51 9.347 -6.178 -7.112 1.00 0.00 N ATOM 0 H GLN A 51 5.516 -7.040 -3.742 1.00 0.00 H new ATOM 0 HA GLN A 51 6.040 -9.285 -5.592 1.00 0.00 H new ATOM 0 HB2 GLN A 51 7.609 -6.772 -5.101 1.00 0.00 H new ATOM 0 HB3 GLN A 51 8.502 -8.264 -5.317 1.00 0.00 H new ATOM 0 HG2 GLN A 51 7.123 -8.596 -7.469 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.613 -6.931 -7.274 1.00 0.00 H new ATOM 0 HE21 GLN A 51 8.983 -5.778 -6.247 1.00 0.00 H new ATOM 0 HE22 GLN A 51 10.214 -5.820 -7.514 1.00 0.00 H new ATOM 900 N PRO A 57 5.750 -10.391 0.969 1.00 0.00 N ATOM 901 CA PRO A 57 5.215 -9.566 -0.118 1.00 0.00 C ATOM 902 C PRO A 57 4.864 -8.156 0.348 1.00 0.00 C ATOM 903 O PRO A 57 4.129 -7.981 1.319 1.00 0.00 O ATOM 904 CB PRO A 57 3.946 -10.315 -0.566 1.00 0.00 C ATOM 905 CG PRO A 57 3.993 -11.641 0.122 1.00 0.00 C ATOM 906 CD PRO A 57 4.795 -11.434 1.371 1.00 0.00 C ATOM 0 HA PRO A 57 5.944 -9.434 -0.918 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.048 -9.763 -0.290 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.925 -10.437 -1.649 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.989 -11.993 0.358 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.454 -12.395 -0.516 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.171 -11.113 2.205 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.300 -12.347 1.684 1.00 0.00 H new ATOM 914 N GLN A 58 5.390 -7.153 -0.349 1.00 0.00 N ATOM 915 CA GLN A 58 5.123 -5.767 -0.010 1.00 0.00 C ATOM 916 C GLN A 58 4.682 -4.984 -1.228 1.00 0.00 C ATOM 917 O GLN A 58 5.062 -5.291 -2.359 1.00 0.00 O ATOM 918 CB GLN A 58 6.365 -5.091 0.563 1.00 0.00 C ATOM 919 CG GLN A 58 6.095 -3.718 1.175 1.00 0.00 C ATOM 920 CD GLN A 58 7.318 -2.822 1.152 1.00 0.00 C ATOM 921 OE1 GLN A 58 7.256 -1.679 0.701 1.00 0.00 O ATOM 922 NE2 GLN A 58 8.441 -3.341 1.638 1.00 0.00 N ATOM 0 H GLN A 58 6.005 -7.279 -1.153 1.00 0.00 H new ATOM 0 HA GLN A 58 4.328 -5.773 0.736 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.800 -5.738 1.324 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.107 -4.986 -0.228 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.284 -3.234 0.631 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.759 -3.842 2.204 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.447 -4.294 2.002 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.297 -2.786 1.647 1.00 0.00 H new ATOM 931 N ALA A 59 3.926 -3.940 -0.974 1.00 0.00 N ATOM 932 CA ALA A 59 3.472 -3.055 -1.998 1.00 0.00 C ATOM 933 C ALA A 59 4.665 -2.296 -2.554 1.00 0.00 C ATOM 934 O ALA A 59 5.508 -1.807 -1.803 1.00 0.00 O ATOM 935 CB ALA A 59 2.484 -2.088 -1.398 1.00 0.00 C ATOM 0 H ALA A 59 3.611 -3.687 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 59 2.992 -3.614 -2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.129 -1.405 -2.170 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.640 -2.640 -0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.968 -1.518 -0.605 1.00 0.00 H new ATOM 941 N ALA A 60 4.733 -2.220 -3.862 1.00 0.00 N ATOM 942 CA ALA A 60 5.830 -1.534 -4.542 1.00 0.00 C ATOM 943 C ALA A 60 5.334 -0.286 -5.260 1.00 0.00 C ATOM 944 O ALA A 60 6.057 0.698 -5.412 1.00 0.00 O ATOM 945 CB ALA A 60 6.476 -2.475 -5.531 1.00 0.00 C ATOM 0 H ALA A 60 4.039 -2.626 -4.490 1.00 0.00 H new ATOM 0 HA ALA A 60 6.562 -1.226 -3.796 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.294 -1.964 -6.038 1.00 0.00 H new ATOM 0 HB2 ALA A 60 6.864 -3.347 -5.004 1.00 0.00 H new ATOM 0 HB3 ALA A 60 5.737 -2.795 -6.265 1.00 0.00 H new ATOM 951 N HIS A 61 4.089 -0.350 -5.690 1.00 0.00 N ATOM 952 CA HIS A 61 3.430 0.727 -6.384 1.00 0.00 C ATOM 953 C HIS A 61 2.123 0.942 -5.679 1.00 0.00 C ATOM 954 O HIS A 61 1.331 0.022 -5.582 1.00 0.00 O ATOM 955 CB HIS A 61 3.204 0.321 -7.831 1.00 0.00 C ATOM 956 CG HIS A 61 4.271 0.796 -8.766 1.00 0.00 C ATOM 957 ND1 HIS A 61 4.424 2.119 -9.126 1.00 0.00 N ATOM 958 CD2 HIS A 61 5.245 0.116 -9.417 1.00 0.00 C ATOM 959 CE1 HIS A 61 5.444 2.231 -9.958 1.00 0.00 C ATOM 960 NE2 HIS A 61 5.959 1.031 -10.149 1.00 0.00 N ATOM 0 H HIS A 61 3.499 -1.172 -5.561 1.00 0.00 H new ATOM 0 HA HIS A 61 4.021 1.643 -6.383 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.142 -0.766 -7.888 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.243 0.713 -8.163 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.426 -0.948 -9.369 1.00 0.00 H new ATOM 0 HE1 HIS A 61 5.796 3.148 -10.406 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.759 0.818 -10.745 1.00 0.00 H new ATOM 969 N VAL A 62 1.934 2.117 -5.113 1.00 0.00 N ATOM 970 CA VAL A 62 0.742 2.376 -4.331 1.00 0.00 C ATOM 971 C VAL A 62 0.056 3.691 -4.681 1.00 0.00 C ATOM 972 O VAL A 62 0.587 4.776 -4.449 1.00 0.00 O ATOM 973 CB VAL A 62 1.089 2.346 -2.830 1.00 0.00 C ATOM 974 CG1 VAL A 62 -0.169 2.479 -1.982 1.00 0.00 C ATOM 975 CG2 VAL A 62 1.802 1.043 -2.515 1.00 0.00 C ATOM 0 H VAL A 62 2.583 2.901 -5.179 1.00 0.00 H new ATOM 0 HA VAL A 62 0.032 1.586 -4.574 1.00 0.00 H new ATOM 0 HB VAL A 62 1.741 3.188 -2.595 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.100 2.455 -0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.663 3.424 -2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.846 1.653 -2.203 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.052 1.012 -1.454 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.151 0.204 -2.759 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.716 0.976 -3.105 1.00 0.00 H new ATOM 985 N LYS A 63 -1.156 3.560 -5.201 1.00 0.00 N ATOM 986 CA LYS A 63 -1.988 4.699 -5.554 1.00 0.00 C ATOM 987 C LYS A 63 -3.257 4.616 -4.715 1.00 0.00 C ATOM 988 O LYS A 63 -3.351 3.737 -3.866 1.00 0.00 O ATOM 989 CB LYS A 63 -2.297 4.684 -7.048 1.00 0.00 C ATOM 990 CG LYS A 63 -1.061 4.447 -7.910 1.00 0.00 C ATOM 991 CD LYS A 63 -1.310 3.393 -8.975 1.00 0.00 C ATOM 992 CE LYS A 63 -2.390 3.829 -9.951 1.00 0.00 C ATOM 993 NZ LYS A 63 -2.614 2.819 -11.022 1.00 0.00 N ATOM 0 H LYS A 63 -1.591 2.657 -5.390 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.475 5.638 -5.348 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.031 3.905 -7.254 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -2.752 5.634 -7.329 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.765 5.382 -8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.231 4.135 -7.277 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.385 3.198 -9.518 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.604 2.457 -8.500 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.321 3.997 -9.410 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.108 4.780 -10.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.358 3.155 -11.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.732 2.677 -11.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.908 1.918 -10.594 1.00 0.00 H new ATOM 1007 N VAL A 64 -4.230 5.504 -4.919 1.00 0.00 N ATOM 1008 CA VAL A 64 -5.450 5.451 -4.103 1.00 0.00 C ATOM 1009 C VAL A 64 -6.714 5.257 -4.931 1.00 0.00 C ATOM 1010 O VAL A 64 -6.831 5.754 -6.051 1.00 0.00 O ATOM 1011 CB VAL A 64 -5.593 6.711 -3.196 1.00 0.00 C ATOM 1012 CG1 VAL A 64 -6.400 7.834 -3.859 1.00 0.00 C ATOM 1013 CG2 VAL A 64 -6.221 6.319 -1.869 1.00 0.00 C ATOM 0 H VAL A 64 -4.205 6.247 -5.617 1.00 0.00 H new ATOM 0 HA VAL A 64 -5.339 4.572 -3.469 1.00 0.00 H new ATOM 0 HB VAL A 64 -4.591 7.106 -3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -6.466 8.684 -3.180 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -5.906 8.142 -4.780 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -7.403 7.475 -4.088 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -6.319 7.202 -1.238 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -7.206 5.888 -2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -5.588 5.585 -1.370 1.00 0.00 H new ATOM 1023 N VAL A 65 -7.667 4.543 -4.341 1.00 0.00 N ATOM 1024 CA VAL A 65 -8.940 4.287 -4.969 1.00 0.00 C ATOM 1025 C VAL A 65 -10.023 4.089 -3.886 1.00 0.00 C ATOM 1026 O VAL A 65 -9.742 4.066 -2.680 1.00 0.00 O ATOM 1027 CB VAL A 65 -8.868 3.076 -5.974 1.00 0.00 C ATOM 1028 CG1 VAL A 65 -7.543 3.053 -6.733 1.00 0.00 C ATOM 1029 CG2 VAL A 65 -9.060 1.721 -5.314 1.00 0.00 C ATOM 0 H VAL A 65 -7.570 4.129 -3.414 1.00 0.00 H new ATOM 0 HA VAL A 65 -9.214 5.154 -5.570 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.698 3.241 -6.661 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -7.530 2.204 -7.417 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -7.432 3.977 -7.300 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.720 2.961 -6.025 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -8.998 0.937 -6.068 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -8.283 1.567 -4.566 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.038 1.685 -4.834 1.00 0.00 H new ATOM 1039 N GLU A 66 -11.250 3.948 -4.319 1.00 0.00 N ATOM 1040 CA GLU A 66 -12.367 3.749 -3.392 1.00 0.00 C ATOM 1041 C GLU A 66 -13.361 2.734 -3.947 1.00 0.00 C ATOM 1042 O GLU A 66 -14.294 2.357 -3.208 1.00 0.00 O ATOM 1043 CB GLU A 66 -13.078 5.075 -3.116 1.00 0.00 C ATOM 1044 CG GLU A 66 -13.267 5.926 -4.354 1.00 0.00 C ATOM 1045 CD GLU A 66 -14.354 6.970 -4.191 1.00 0.00 C ATOM 1046 OE1 GLU A 66 -15.420 6.634 -3.632 1.00 0.00 O ATOM 1047 OE2 GLU A 66 -14.140 8.122 -4.621 1.00 0.00 O ATOM 1048 OXT GLU A 66 -13.197 2.325 -5.116 1.00 0.00 O ATOM 0 H GLU A 66 -11.514 3.965 -5.304 1.00 0.00 H new ATOM 0 HA GLU A 66 -11.961 3.363 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -14.053 4.871 -2.673 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -12.505 5.639 -2.380 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -12.327 6.422 -4.595 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -13.513 5.281 -5.198 1.00 0.00 H new