USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 361 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= -0.329 USER MOD Set 2.1: A 2 GLN :FLIP amide:sc= -2.04 F(o=-4.5,f=-3.7) USER MOD Set 2.2: A 23 GLN : amide:sc= -1.67 K(o=-3.7,f=-8.7!) USER MOD Single : A 1 ARG N :NH3+ -99:sc= -0.0177 (180deg=-0.296) USER MOD Single : A 7 LYS NZ :NH3+ -119:sc= -0.321 (180deg=-2.31!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 147:sc= -0.211 (180deg=-0.534) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0044) USER MOD Single : A 19 THR OG1 : rot 19:sc= 0.282 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 145:sc= -1.98 (180deg=-4.97!) USER MOD Single : A 32 GLN : amide:sc= -0.322 X(o=-0.32,f=-0.09) USER MOD Single : A 38 LYS NZ :NH3+ -119:sc= 0.683 (180deg=-0.0259) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -8.808 -0.139 9.174 1.00 0.00 N ATOM 2 CA ARG A 1 -9.729 1.004 8.942 1.00 0.00 C ATOM 3 C ARG A 1 -9.561 1.571 7.536 1.00 0.00 C ATOM 4 O ARG A 1 -8.860 2.563 7.335 1.00 0.00 O ATOM 5 CB ARG A 1 -9.438 2.084 9.986 1.00 0.00 C ATOM 6 CG ARG A 1 -10.374 2.041 11.183 1.00 0.00 C ATOM 7 CD ARG A 1 -10.354 0.678 11.858 1.00 0.00 C ATOM 8 NE ARG A 1 -11.108 0.675 13.109 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.640 1.157 14.258 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.422 1.682 14.319 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.391 1.116 15.349 1.00 0.00 N ATOM 0 H1 ARG A 1 -9.324 -1.033 9.043 1.00 0.00 H new ATOM 0 H2 ARG A 1 -8.019 -0.092 8.498 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.435 -0.093 10.144 1.00 0.00 H new ATOM 0 HA ARG A 1 -10.759 0.659 9.035 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -8.411 1.974 10.334 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.511 3.063 9.513 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.084 2.808 11.901 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.389 2.274 10.861 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.772 -0.068 11.181 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.322 0.387 12.056 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.049 0.280 13.102 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.839 1.718 13.482 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.069 2.050 15.202 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.328 0.715 15.308 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.032 1.485 16.229 1.00 0.00 H new ATOM 27 N GLN A 2 -10.210 0.934 6.565 1.00 0.00 N ATOM 28 CA GLN A 2 -10.134 1.372 5.175 1.00 0.00 C ATOM 29 C GLN A 2 -10.550 2.837 5.037 1.00 0.00 C ATOM 30 O GLN A 2 -11.739 3.154 5.059 1.00 0.00 O ATOM 31 CB GLN A 2 -11.029 0.495 4.297 1.00 0.00 C ATOM 32 CG GLN A 2 -10.504 0.314 2.882 1.00 0.00 C ATOM 33 CD GLN A 2 -11.298 -0.707 2.092 1.00 0.00 C ATOM 34 OE1 GLN A 2 -11.556 -0.404 0.825 1.00 0.00 O flip ATOM 35 NE2 GLN A 2 -11.676 -1.756 2.613 1.00 0.00 N flip ATOM 0 H GLN A 2 -10.795 0.112 6.716 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.099 1.276 4.847 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.135 -0.484 4.764 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.025 0.936 4.252 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.532 1.272 2.363 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.460 0.004 2.923 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.455 -1.949 3.590 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.210 -2.433 2.068 1.00 0.00 H new ATOM 44 N PRO A 3 -9.577 3.750 4.863 1.00 0.00 N ATOM 45 CA PRO A 3 -9.836 5.168 4.688 1.00 0.00 C ATOM 46 C PRO A 3 -9.995 5.488 3.217 1.00 0.00 C ATOM 47 O PRO A 3 -9.535 4.713 2.383 1.00 0.00 O ATOM 48 CB PRO A 3 -8.572 5.826 5.256 1.00 0.00 C ATOM 49 CG PRO A 3 -7.527 4.745 5.319 1.00 0.00 C ATOM 50 CD PRO A 3 -8.140 3.485 4.760 1.00 0.00 C ATOM 0 HA PRO A 3 -10.748 5.510 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.243 6.649 4.621 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.761 6.243 6.245 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.646 5.030 4.744 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.200 4.588 6.347 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.834 3.309 3.729 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.849 2.605 5.333 1.00 0.00 H new ATOM 58 N ARG A 4 -10.617 6.620 2.878 1.00 0.00 N ATOM 59 CA ARG A 4 -10.770 6.972 1.469 1.00 0.00 C ATOM 60 C ARG A 4 -9.423 6.787 0.774 1.00 0.00 C ATOM 61 O ARG A 4 -8.523 7.614 0.918 1.00 0.00 O ATOM 62 CB ARG A 4 -11.247 8.419 1.323 1.00 0.00 C ATOM 63 CG ARG A 4 -11.500 8.834 -0.117 1.00 0.00 C ATOM 64 CD ARG A 4 -12.367 10.080 -0.194 1.00 0.00 C ATOM 65 NE ARG A 4 -11.959 10.965 -1.282 1.00 0.00 N ATOM 66 CZ ARG A 4 -12.277 10.765 -2.559 1.00 0.00 C ATOM 67 NH1 ARG A 4 -13.007 9.714 -2.912 1.00 0.00 N ATOM 68 NH2 ARG A 4 -11.866 11.619 -3.487 1.00 0.00 N ATOM 0 H ARG A 4 -11.011 7.289 3.539 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.518 6.326 1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -12.165 8.550 1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.501 9.084 1.758 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.549 9.020 -0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -11.986 8.018 -0.652 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -13.408 9.789 -0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.312 10.619 0.752 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.398 11.784 -1.050 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -13.327 9.054 -2.203 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.247 9.566 -3.892 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.306 12.429 -3.222 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.110 11.465 -4.465 1.00 0.00 H new ATOM 82 N PRO A 5 -9.258 5.678 0.035 1.00 0.00 N ATOM 83 CA PRO A 5 -8.012 5.367 -0.648 1.00 0.00 C ATOM 84 C PRO A 5 -7.943 5.951 -2.055 1.00 0.00 C ATOM 85 O PRO A 5 -8.922 5.918 -2.800 1.00 0.00 O ATOM 86 CB PRO A 5 -8.045 3.843 -0.648 1.00 0.00 C ATOM 87 CG PRO A 5 -9.483 3.516 -0.863 1.00 0.00 C ATOM 88 CD PRO A 5 -10.268 4.618 -0.187 1.00 0.00 C ATOM 0 HA PRO A 5 -7.131 5.793 -0.169 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.419 3.430 -1.439 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.679 3.435 0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.717 3.467 -1.926 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.730 2.544 -0.437 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.087 4.970 -0.814 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.707 4.280 0.751 1.00 0.00 H new ATOM 96 N ALA A 6 -6.779 6.484 -2.413 1.00 0.00 N ATOM 97 CA ALA A 6 -6.584 7.075 -3.732 1.00 0.00 C ATOM 98 C ALA A 6 -5.921 6.081 -4.683 1.00 0.00 C ATOM 99 O ALA A 6 -5.936 4.875 -4.437 1.00 0.00 O ATOM 100 CB ALA A 6 -5.755 8.346 -3.619 1.00 0.00 C ATOM 0 H ALA A 6 -5.958 6.519 -1.809 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.561 7.330 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.616 8.779 -4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.272 9.062 -2.980 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.783 8.109 -3.187 1.00 0.00 H new ATOM 106 N LYS A 7 -5.336 6.588 -5.766 1.00 0.00 N ATOM 107 CA LYS A 7 -4.669 5.727 -6.736 1.00 0.00 C ATOM 108 C LYS A 7 -3.165 5.736 -6.507 1.00 0.00 C ATOM 109 O LYS A 7 -2.546 6.796 -6.430 1.00 0.00 O ATOM 110 CB LYS A 7 -4.985 6.184 -8.164 1.00 0.00 C ATOM 111 CG LYS A 7 -4.215 5.430 -9.250 1.00 0.00 C ATOM 112 CD LYS A 7 -2.797 5.969 -9.446 1.00 0.00 C ATOM 113 CE LYS A 7 -2.759 7.489 -9.524 1.00 0.00 C ATOM 114 NZ LYS A 7 -1.793 7.969 -10.551 1.00 0.00 N ATOM 0 H LYS A 7 -5.311 7.582 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.038 4.710 -6.604 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.054 6.065 -8.343 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.764 7.248 -8.250 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.165 4.373 -8.988 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.760 5.500 -10.192 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.167 5.634 -8.622 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.375 5.550 -10.360 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.755 7.865 -9.758 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.486 7.896 -8.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.058 8.545 -10.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.351 7.153 -11.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.295 8.544 -11.257 1.00 0.00 H new ATOM 128 N TYR A 8 -2.589 4.545 -6.406 1.00 0.00 N ATOM 129 CA TYR A 8 -1.156 4.388 -6.187 1.00 0.00 C ATOM 130 C TYR A 8 -0.664 3.093 -6.810 1.00 0.00 C ATOM 131 O TYR A 8 -1.458 2.248 -7.218 1.00 0.00 O ATOM 132 CB TYR A 8 -0.835 4.416 -4.691 1.00 0.00 C ATOM 133 CG TYR A 8 -1.069 5.768 -4.056 1.00 0.00 C ATOM 134 CD1 TYR A 8 -0.638 6.929 -4.683 1.00 0.00 C ATOM 135 CD2 TYR A 8 -1.730 5.885 -2.840 1.00 0.00 C ATOM 136 CE1 TYR A 8 -0.859 8.169 -4.119 1.00 0.00 C ATOM 137 CE2 TYR A 8 -1.952 7.123 -2.267 1.00 0.00 C ATOM 138 CZ TYR A 8 -1.515 8.261 -2.911 1.00 0.00 C ATOM 139 OH TYR A 8 -1.738 9.496 -2.345 1.00 0.00 O ATOM 0 H TYR A 8 -3.099 3.664 -6.473 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.641 5.221 -6.665 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.447 3.672 -4.181 1.00 0.00 H new ATOM 0 HB3 TYR A 8 0.206 4.128 -4.544 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.121 6.861 -5.629 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.076 4.995 -2.335 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.520 9.062 -4.622 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.465 7.199 -1.320 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.213 9.385 -1.495 1.00 0.00 H new ATOM 149 N LYS A 9 0.646 2.941 -6.893 1.00 0.00 N ATOM 150 CA LYS A 9 1.224 1.744 -7.475 1.00 0.00 C ATOM 151 C LYS A 9 2.076 1.006 -6.447 1.00 0.00 C ATOM 152 O LYS A 9 2.992 1.573 -5.851 1.00 0.00 O ATOM 153 CB LYS A 9 2.046 2.115 -8.708 1.00 0.00 C ATOM 154 CG LYS A 9 2.851 0.963 -9.282 1.00 0.00 C ATOM 155 CD LYS A 9 1.974 -0.246 -9.571 1.00 0.00 C ATOM 156 CE LYS A 9 0.847 0.096 -10.534 1.00 0.00 C ATOM 157 NZ LYS A 9 1.327 0.908 -11.686 1.00 0.00 N ATOM 0 H LYS A 9 1.326 3.628 -6.567 1.00 0.00 H new ATOM 0 HA LYS A 9 0.422 1.073 -7.783 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.375 2.496 -9.478 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.726 2.926 -8.448 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.342 1.284 -10.200 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.637 0.683 -8.581 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.583 -1.046 -9.993 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.554 -0.623 -8.638 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.393 -0.824 -10.903 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.069 0.644 -10.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.774 0.669 -12.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.211 1.919 -11.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.332 0.705 -11.859 1.00 0.00 H new ATOM 171 N PHE A 10 1.740 -0.261 -6.237 1.00 0.00 N ATOM 172 CA PHE A 10 2.433 -1.106 -5.273 1.00 0.00 C ATOM 173 C PHE A 10 2.123 -2.573 -5.557 1.00 0.00 C ATOM 174 O PHE A 10 1.298 -2.876 -6.413 1.00 0.00 O ATOM 175 CB PHE A 10 2.001 -0.743 -3.844 1.00 0.00 C ATOM 176 CG PHE A 10 0.912 -1.630 -3.300 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.176 -1.966 -4.089 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.986 -2.141 -2.016 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.171 -2.791 -3.611 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.008 -2.971 -1.531 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.088 -3.295 -2.331 1.00 0.00 C ATOM 0 H PHE A 10 0.980 -0.731 -6.730 1.00 0.00 H new ATOM 0 HA PHE A 10 3.507 -0.944 -5.365 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.868 -0.800 -3.186 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.657 0.291 -3.829 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.245 -1.576 -5.094 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.827 -1.889 -1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.014 -3.042 -4.238 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.059 -3.366 -0.528 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.866 -3.942 -1.953 1.00 0.00 H new ATOM 191 N THR A 11 2.761 -3.476 -4.823 1.00 0.00 N ATOM 192 CA THR A 11 2.511 -4.902 -5.000 1.00 0.00 C ATOM 193 C THR A 11 1.761 -5.477 -3.795 1.00 0.00 C ATOM 194 O THR A 11 2.306 -5.556 -2.694 1.00 0.00 O ATOM 195 CB THR A 11 3.829 -5.652 -5.202 1.00 0.00 C ATOM 196 OG1 THR A 11 4.683 -4.938 -6.078 1.00 0.00 O ATOM 197 CG2 THR A 11 3.645 -7.042 -5.771 1.00 0.00 C ATOM 0 H THR A 11 3.450 -3.250 -4.105 1.00 0.00 H new ATOM 0 HA THR A 11 1.890 -5.030 -5.887 1.00 0.00 H new ATOM 0 HB THR A 11 4.267 -5.739 -4.208 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.521 -5.433 -6.193 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.618 -7.518 -5.889 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.031 -7.634 -5.093 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.153 -6.976 -6.741 1.00 0.00 H new ATOM 205 N ASP A 12 0.509 -5.882 -4.015 1.00 0.00 N ATOM 206 CA ASP A 12 -0.321 -6.458 -2.954 1.00 0.00 C ATOM 207 C ASP A 12 0.410 -7.596 -2.249 1.00 0.00 C ATOM 208 O ASP A 12 1.538 -7.938 -2.605 1.00 0.00 O ATOM 209 CB ASP A 12 -1.636 -6.973 -3.539 1.00 0.00 C ATOM 210 CG ASP A 12 -2.792 -6.832 -2.569 1.00 0.00 C ATOM 211 OD1 ASP A 12 -2.655 -6.068 -1.590 1.00 0.00 O ATOM 212 OD2 ASP A 12 -3.835 -7.485 -2.788 1.00 0.00 O ATOM 0 H ASP A 12 0.046 -5.822 -4.922 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.531 -5.677 -2.224 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.863 -6.425 -4.454 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.522 -8.021 -3.815 1.00 0.00 H new ATOM 217 N VAL A 13 -0.240 -8.180 -1.250 1.00 0.00 N ATOM 218 CA VAL A 13 0.347 -9.281 -0.496 1.00 0.00 C ATOM 219 C VAL A 13 0.248 -10.596 -1.257 1.00 0.00 C ATOM 220 O VAL A 13 0.957 -11.556 -0.955 1.00 0.00 O ATOM 221 CB VAL A 13 -0.332 -9.445 0.875 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.802 -9.784 0.694 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.373 -10.511 1.701 1.00 0.00 C ATOM 0 H VAL A 13 -1.174 -7.910 -0.943 1.00 0.00 H new ATOM 0 HA VAL A 13 1.398 -9.032 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.259 -8.501 1.415 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.272 -9.898 1.671 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.295 -8.982 0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.894 -10.716 0.136 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.123 -10.611 2.666 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.335 -11.464 1.173 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.413 -10.223 1.856 1.00 0.00 H new ATOM 233 N ASN A 14 -0.647 -10.639 -2.230 1.00 0.00 N ATOM 234 CA ASN A 14 -0.859 -11.839 -3.020 1.00 0.00 C ATOM 235 C ASN A 14 -0.170 -11.757 -4.381 1.00 0.00 C ATOM 236 O ASN A 14 -0.501 -12.510 -5.297 1.00 0.00 O ATOM 237 CB ASN A 14 -2.354 -12.052 -3.195 1.00 0.00 C ATOM 238 CG ASN A 14 -2.748 -13.513 -3.104 1.00 0.00 C ATOM 239 OD1 ASN A 14 -3.151 -14.122 -4.095 1.00 0.00 O ATOM 240 ND2 ASN A 14 -2.634 -14.083 -1.910 1.00 0.00 N ATOM 0 H ASN A 14 -1.241 -9.852 -2.492 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.418 -12.684 -2.492 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.890 -11.487 -2.432 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.663 -11.655 -4.162 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.885 -15.064 -1.787 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.295 -13.540 -1.116 1.00 0.00 H new ATOM 247 N GLY A 15 0.792 -10.848 -4.509 1.00 0.00 N ATOM 248 CA GLY A 15 1.507 -10.704 -5.764 1.00 0.00 C ATOM 249 C GLY A 15 0.877 -9.685 -6.696 1.00 0.00 C ATOM 250 O GLY A 15 1.486 -9.289 -7.689 1.00 0.00 O ATOM 0 H GLY A 15 1.088 -10.211 -3.769 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.536 -10.410 -5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.546 -11.671 -6.266 1.00 0.00 H new ATOM 254 N GLU A 16 -0.343 -9.255 -6.382 1.00 0.00 N ATOM 255 CA GLU A 16 -1.038 -8.275 -7.209 1.00 0.00 C ATOM 256 C GLU A 16 -0.322 -6.930 -7.156 1.00 0.00 C ATOM 257 O GLU A 16 0.667 -6.776 -6.441 1.00 0.00 O ATOM 258 CB GLU A 16 -2.488 -8.119 -6.748 1.00 0.00 C ATOM 259 CG GLU A 16 -3.289 -9.409 -6.811 1.00 0.00 C ATOM 260 CD GLU A 16 -4.217 -9.462 -8.008 1.00 0.00 C ATOM 261 OE1 GLU A 16 -4.914 -8.457 -8.264 1.00 0.00 O ATOM 262 OE2 GLU A 16 -4.247 -10.508 -8.690 1.00 0.00 O ATOM 0 H GLU A 16 -0.867 -9.568 -5.565 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.036 -8.631 -8.239 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.497 -7.746 -5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.978 -7.366 -7.366 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.604 -10.256 -6.849 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.874 -9.514 -5.897 1.00 0.00 H new ATOM 269 N THR A 17 -0.819 -5.960 -7.917 1.00 0.00 N ATOM 270 CA THR A 17 -0.208 -4.636 -7.948 1.00 0.00 C ATOM 271 C THR A 17 -1.209 -3.572 -8.396 1.00 0.00 C ATOM 272 O THR A 17 -1.386 -3.343 -9.592 1.00 0.00 O ATOM 273 CB THR A 17 1.008 -4.642 -8.880 1.00 0.00 C ATOM 274 OG1 THR A 17 2.007 -5.519 -8.392 1.00 0.00 O ATOM 275 CG2 THR A 17 1.645 -3.280 -9.062 1.00 0.00 C ATOM 0 H THR A 17 -1.638 -6.064 -8.517 1.00 0.00 H new ATOM 0 HA THR A 17 0.114 -4.389 -6.937 1.00 0.00 H new ATOM 0 HB THR A 17 0.623 -4.971 -9.845 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.775 -5.511 -9.001 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.499 -3.365 -9.734 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.915 -2.591 -9.487 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.980 -2.903 -8.096 1.00 0.00 H new ATOM 283 N LYS A 18 -1.860 -2.925 -7.432 1.00 0.00 N ATOM 284 CA LYS A 18 -2.840 -1.889 -7.742 1.00 0.00 C ATOM 285 C LYS A 18 -2.765 -0.725 -6.758 1.00 0.00 C ATOM 286 O LYS A 18 -1.790 -0.574 -6.026 1.00 0.00 O ATOM 287 CB LYS A 18 -4.250 -2.477 -7.740 1.00 0.00 C ATOM 288 CG LYS A 18 -4.977 -2.276 -9.061 1.00 0.00 C ATOM 289 CD LYS A 18 -4.239 -2.943 -10.214 1.00 0.00 C ATOM 290 CE LYS A 18 -3.949 -4.411 -9.931 1.00 0.00 C ATOM 291 NZ LYS A 18 -5.199 -5.212 -9.806 1.00 0.00 N ATOM 0 H LYS A 18 -1.727 -3.099 -6.436 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.606 -1.505 -8.735 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.193 -3.543 -7.521 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.829 -2.017 -6.939 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.985 -2.685 -8.988 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.079 -1.210 -9.262 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.835 -2.860 -11.123 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.302 -2.417 -10.398 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.335 -4.820 -10.733 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.370 -4.496 -9.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.957 -6.211 -9.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.758 -4.860 -9.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.756 -5.125 -10.680 1.00 0.00 H new ATOM 305 N THR A 19 -3.814 0.092 -6.747 1.00 0.00 N ATOM 306 CA THR A 19 -3.887 1.240 -5.856 1.00 0.00 C ATOM 307 C THR A 19 -4.068 0.792 -4.439 1.00 0.00 C ATOM 308 O THR A 19 -4.955 -0.005 -4.131 1.00 0.00 O ATOM 309 CB THR A 19 -5.013 2.147 -6.278 1.00 0.00 C ATOM 310 OG1 THR A 19 -6.275 1.541 -6.055 1.00 0.00 O ATOM 311 CG2 THR A 19 -4.894 2.471 -7.727 1.00 0.00 C ATOM 0 H THR A 19 -4.629 -0.023 -7.350 1.00 0.00 H new ATOM 0 HA THR A 19 -2.951 1.796 -5.918 1.00 0.00 H new ATOM 0 HB THR A 19 -4.943 3.055 -5.679 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.176 0.805 -5.415 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.713 3.127 -8.022 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.944 2.972 -7.911 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.938 1.551 -8.310 1.00 0.00 H new ATOM 319 N TRP A 20 -3.184 1.256 -3.589 1.00 0.00 N ATOM 320 CA TRP A 20 -3.215 0.841 -2.220 1.00 0.00 C ATOM 321 C TRP A 20 -2.653 1.896 -1.273 1.00 0.00 C ATOM 322 O TRP A 20 -1.639 2.530 -1.559 1.00 0.00 O ATOM 323 CB TRP A 20 -2.425 -0.446 -2.164 1.00 0.00 C ATOM 324 CG TRP A 20 -2.504 -1.162 -0.853 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.510 -1.972 -0.418 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.530 -1.136 0.191 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.221 -2.445 0.840 1.00 0.00 N ATOM 328 CE2 TRP A 20 -2.011 -1.946 1.234 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.298 -0.504 0.344 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.302 -2.139 2.415 1.00 0.00 C ATOM 331 CZ3 TRP A 20 0.405 -0.695 1.516 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.099 -1.506 2.538 1.00 0.00 C ATOM 0 H TRP A 20 -2.442 1.916 -3.825 1.00 0.00 H new ATOM 0 HA TRP A 20 -4.242 0.695 -1.884 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -2.782 -1.112 -2.950 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.380 -0.227 -2.382 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.402 -2.208 -0.979 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.813 -3.067 1.390 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.099 0.124 -0.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.689 -2.766 3.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 1.361 -0.210 1.646 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.476 -1.634 3.443 1.00 0.00 H new ATOM 343 N THR A 21 -3.322 2.061 -0.139 1.00 0.00 N ATOM 344 CA THR A 21 -2.903 3.016 0.879 1.00 0.00 C ATOM 345 C THR A 21 -2.883 2.325 2.243 1.00 0.00 C ATOM 346 O THR A 21 -1.932 2.451 3.013 1.00 0.00 O ATOM 347 CB THR A 21 -3.842 4.232 0.889 1.00 0.00 C ATOM 348 OG1 THR A 21 -3.513 5.120 -0.164 1.00 0.00 O ATOM 349 CG2 THR A 21 -3.806 5.025 2.180 1.00 0.00 C ATOM 0 H THR A 21 -4.166 1.540 0.100 1.00 0.00 H new ATOM 0 HA THR A 21 -1.899 3.374 0.652 1.00 0.00 H new ATOM 0 HB THR A 21 -4.843 3.818 0.771 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.121 5.889 -0.146 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.495 5.867 2.109 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.101 4.383 3.010 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.796 5.397 2.351 1.00 0.00 H new ATOM 357 N GLY A 22 -3.947 1.582 2.514 1.00 0.00 N ATOM 358 CA GLY A 22 -4.071 0.845 3.756 1.00 0.00 C ATOM 359 C GLY A 22 -5.184 -0.187 3.656 1.00 0.00 C ATOM 360 O GLY A 22 -6.098 -0.211 4.481 1.00 0.00 O ATOM 0 H GLY A 22 -4.741 1.476 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.128 0.350 3.987 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.279 1.534 4.575 1.00 0.00 H new ATOM 364 N GLN A 23 -5.120 -1.017 2.613 1.00 0.00 N ATOM 365 CA GLN A 23 -6.140 -2.036 2.358 1.00 0.00 C ATOM 366 C GLN A 23 -5.924 -3.297 3.188 1.00 0.00 C ATOM 367 O GLN A 23 -5.935 -4.406 2.656 1.00 0.00 O ATOM 368 CB GLN A 23 -6.158 -2.397 0.868 1.00 0.00 C ATOM 369 CG GLN A 23 -7.535 -2.785 0.354 1.00 0.00 C ATOM 370 CD GLN A 23 -8.313 -1.599 -0.182 1.00 0.00 C ATOM 371 OE1 GLN A 23 -9.027 -0.924 0.559 1.00 0.00 O ATOM 372 NE2 GLN A 23 -8.177 -1.339 -1.477 1.00 0.00 N ATOM 0 H GLN A 23 -4.366 -1.003 1.926 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.100 -1.611 2.652 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.790 -1.548 0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.468 -3.223 0.694 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.428 -3.531 -0.434 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.101 -3.252 1.160 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.574 -1.925 -2.054 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.675 -0.553 -1.894 1.00 0.00 H new ATOM 381 N GLY A 24 -5.752 -3.130 4.492 1.00 0.00 N ATOM 382 CA GLY A 24 -5.564 -4.276 5.358 1.00 0.00 C ATOM 383 C GLY A 24 -4.311 -5.066 5.032 1.00 0.00 C ATOM 384 O GLY A 24 -3.283 -4.902 5.690 1.00 0.00 O ATOM 0 H GLY A 24 -5.739 -2.226 4.964 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.515 -3.938 6.393 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.431 -4.931 5.278 1.00 0.00 H new ATOM 388 N ARG A 25 -4.393 -5.935 4.020 1.00 0.00 N ATOM 389 CA ARG A 25 -3.248 -6.755 3.626 1.00 0.00 C ATOM 390 C ARG A 25 -1.986 -5.912 3.539 1.00 0.00 C ATOM 391 O ARG A 25 -1.942 -4.913 2.821 1.00 0.00 O ATOM 392 CB ARG A 25 -3.507 -7.464 2.286 1.00 0.00 C ATOM 393 CG ARG A 25 -3.107 -6.660 1.053 1.00 0.00 C ATOM 394 CD ARG A 25 -3.958 -5.412 0.909 1.00 0.00 C ATOM 395 NE ARG A 25 -5.340 -5.729 0.548 1.00 0.00 N ATOM 396 CZ ARG A 25 -5.837 -5.623 -0.684 1.00 0.00 C ATOM 397 NH1 ARG A 25 -5.073 -5.217 -1.691 1.00 0.00 N ATOM 398 NH2 ARG A 25 -7.107 -5.929 -0.911 1.00 0.00 N ATOM 0 H ARG A 25 -5.234 -6.087 3.464 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.107 -7.516 4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.964 -8.409 2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.568 -7.706 2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.056 -6.380 1.124 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.212 -7.279 0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.947 -4.856 1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.524 -4.763 0.148 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.964 -6.052 1.288 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.094 -4.982 -1.526 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.465 -5.140 -2.630 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.701 -6.244 -0.144 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.490 -5.849 -1.853 1.00 0.00 H new ATOM 412 N THR A 26 -0.961 -6.319 4.269 1.00 0.00 N ATOM 413 CA THR A 26 0.295 -5.598 4.264 1.00 0.00 C ATOM 414 C THR A 26 1.372 -6.419 3.578 1.00 0.00 C ATOM 415 O THR A 26 2.124 -7.139 4.233 1.00 0.00 O ATOM 416 CB THR A 26 0.724 -5.256 5.689 1.00 0.00 C ATOM 417 OG1 THR A 26 -0.368 -5.368 6.585 1.00 0.00 O ATOM 418 CG2 THR A 26 1.283 -3.856 5.817 1.00 0.00 C ATOM 0 H THR A 26 -0.976 -7.143 4.870 1.00 0.00 H new ATOM 0 HA THR A 26 0.155 -4.669 3.711 1.00 0.00 H new ATOM 0 HB THR A 26 1.508 -5.971 5.938 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.071 -5.146 7.492 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.570 -3.672 6.852 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.157 -3.753 5.174 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.525 -3.133 5.517 1.00 0.00 H new ATOM 426 N PRO A 27 1.462 -6.327 2.239 1.00 0.00 N ATOM 427 CA PRO A 27 2.454 -7.064 1.469 1.00 0.00 C ATOM 428 C PRO A 27 3.811 -7.053 2.168 1.00 0.00 C ATOM 429 O PRO A 27 4.189 -6.062 2.786 1.00 0.00 O ATOM 430 CB PRO A 27 2.502 -6.319 0.123 1.00 0.00 C ATOM 431 CG PRO A 27 1.524 -5.191 0.226 1.00 0.00 C ATOM 432 CD PRO A 27 0.613 -5.507 1.374 1.00 0.00 C ATOM 0 HA PRO A 27 2.202 -8.118 1.350 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.506 -5.945 -0.078 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.240 -6.986 -0.699 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.041 -4.246 0.392 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.957 -5.086 -0.699 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.271 -4.604 1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.276 -6.047 1.049 1.00 0.00 H new ATOM 440 N LYS A 28 4.514 -8.175 2.107 1.00 0.00 N ATOM 441 CA LYS A 28 5.806 -8.319 2.776 1.00 0.00 C ATOM 442 C LYS A 28 6.707 -7.091 2.608 1.00 0.00 C ATOM 443 O LYS A 28 7.156 -6.512 3.598 1.00 0.00 O ATOM 444 CB LYS A 28 6.516 -9.573 2.267 1.00 0.00 C ATOM 445 CG LYS A 28 6.140 -10.834 3.032 1.00 0.00 C ATOM 446 CD LYS A 28 4.630 -11.039 3.081 1.00 0.00 C ATOM 447 CE LYS A 28 4.105 -11.617 1.776 1.00 0.00 C ATOM 448 NZ LYS A 28 2.763 -12.241 1.945 1.00 0.00 N ATOM 0 H LYS A 28 4.212 -9.006 1.598 1.00 0.00 H new ATOM 0 HA LYS A 28 5.606 -8.413 3.843 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.279 -9.713 1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.594 -9.424 2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.609 -11.698 2.561 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.531 -10.773 4.047 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.379 -11.708 3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.139 -10.087 3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.046 -10.827 1.027 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.807 -12.362 1.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.198 -12.088 1.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.873 -13.262 2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.279 -11.809 2.758 1.00 0.00 H new ATOM 462 N PRO A 29 6.994 -6.671 1.365 1.00 0.00 N ATOM 463 CA PRO A 29 7.853 -5.507 1.116 1.00 0.00 C ATOM 464 C PRO A 29 7.271 -4.218 1.694 1.00 0.00 C ATOM 465 O PRO A 29 7.878 -3.576 2.557 1.00 0.00 O ATOM 466 CB PRO A 29 7.929 -5.425 -0.413 1.00 0.00 C ATOM 467 CG PRO A 29 6.766 -6.218 -0.909 1.00 0.00 C ATOM 468 CD PRO A 29 6.519 -7.288 0.115 1.00 0.00 C ATOM 0 HA PRO A 29 8.827 -5.618 1.593 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.874 -4.391 -0.755 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.870 -5.833 -0.782 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.887 -5.585 -1.030 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.981 -6.655 -1.884 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.464 -7.555 0.173 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.066 -8.202 -0.117 1.00 0.00 H new ATOM 476 N ILE A 30 6.093 -3.844 1.216 1.00 0.00 N ATOM 477 CA ILE A 30 5.431 -2.635 1.683 1.00 0.00 C ATOM 478 C ILE A 30 5.177 -2.690 3.185 1.00 0.00 C ATOM 479 O ILE A 30 5.175 -1.662 3.862 1.00 0.00 O ATOM 480 CB ILE A 30 4.094 -2.409 0.958 1.00 0.00 C ATOM 481 CG1 ILE A 30 4.291 -2.468 -0.565 1.00 0.00 C ATOM 482 CG2 ILE A 30 3.486 -1.083 1.388 1.00 0.00 C ATOM 483 CD1 ILE A 30 4.362 -1.112 -1.239 1.00 0.00 C ATOM 0 H ILE A 30 5.576 -4.361 0.505 1.00 0.00 H new ATOM 0 HA ILE A 30 6.101 -1.805 1.460 1.00 0.00 H new ATOM 0 HB ILE A 30 3.401 -3.205 1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.209 -3.016 -0.780 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.471 -3.036 -1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.539 -0.932 0.869 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.312 -1.094 2.464 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.170 -0.271 1.139 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.502 -1.246 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.435 -0.567 -1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.200 -0.547 -0.832 1.00 0.00 H new ATOM 495 N ALA A 31 4.961 -3.896 3.703 1.00 0.00 N ATOM 496 CA ALA A 31 4.705 -4.081 5.126 1.00 0.00 C ATOM 497 C ALA A 31 5.817 -3.453 5.951 1.00 0.00 C ATOM 498 O ALA A 31 5.558 -2.724 6.909 1.00 0.00 O ATOM 499 CB ALA A 31 4.571 -5.559 5.454 1.00 0.00 C ATOM 0 H ALA A 31 4.958 -4.758 3.158 1.00 0.00 H new ATOM 0 HA ALA A 31 3.767 -3.585 5.376 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.380 -5.679 6.520 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.743 -5.984 4.887 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.494 -6.075 5.190 1.00 0.00 H new ATOM 505 N GLN A 32 7.057 -3.721 5.559 1.00 0.00 N ATOM 506 CA GLN A 32 8.206 -3.158 6.251 1.00 0.00 C ATOM 507 C GLN A 32 8.139 -1.637 6.192 1.00 0.00 C ATOM 508 O GLN A 32 8.438 -0.948 7.169 1.00 0.00 O ATOM 509 CB GLN A 32 9.507 -3.657 5.617 1.00 0.00 C ATOM 510 CG GLN A 32 10.761 -3.064 6.241 1.00 0.00 C ATOM 511 CD GLN A 32 11.846 -2.793 5.217 1.00 0.00 C ATOM 512 OE1 GLN A 32 12.993 -3.207 5.387 1.00 0.00 O ATOM 513 NE2 GLN A 32 11.488 -2.094 4.146 1.00 0.00 N ATOM 0 H GLN A 32 7.290 -4.322 4.769 1.00 0.00 H new ATOM 0 HA GLN A 32 8.188 -3.478 7.293 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.549 -4.743 5.702 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.496 -3.421 4.553 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.505 -2.134 6.749 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.144 -3.747 6.999 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.526 -1.771 4.046 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.175 -1.880 3.423 1.00 0.00 H new ATOM 522 N ALA A 33 7.726 -1.122 5.037 1.00 0.00 N ATOM 523 CA ALA A 33 7.600 0.317 4.848 1.00 0.00 C ATOM 524 C ALA A 33 6.503 0.887 5.741 1.00 0.00 C ATOM 525 O ALA A 33 6.710 1.883 6.435 1.00 0.00 O ATOM 526 CB ALA A 33 7.315 0.635 3.389 1.00 0.00 C ATOM 0 H ALA A 33 7.474 -1.679 4.221 1.00 0.00 H new ATOM 0 HA ALA A 33 8.544 0.783 5.129 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.223 1.714 3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.132 0.265 2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.385 0.154 3.087 1.00 0.00 H new ATOM 532 N LEU A 34 5.338 0.244 5.727 1.00 0.00 N ATOM 533 CA LEU A 34 4.213 0.686 6.545 1.00 0.00 C ATOM 534 C LEU A 34 4.532 0.507 8.023 1.00 0.00 C ATOM 535 O LEU A 34 4.140 1.318 8.862 1.00 0.00 O ATOM 536 CB LEU A 34 2.946 -0.105 6.195 1.00 0.00 C ATOM 537 CG LEU A 34 2.004 0.547 5.176 1.00 0.00 C ATOM 538 CD1 LEU A 34 0.624 -0.084 5.261 1.00 0.00 C ATOM 539 CD2 LEU A 34 1.909 2.049 5.398 1.00 0.00 C ATOM 0 H LEU A 34 5.149 -0.582 5.160 1.00 0.00 H new ATOM 0 HA LEU A 34 4.039 1.742 6.340 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.245 -1.080 5.811 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.387 -0.283 7.114 1.00 0.00 H new ATOM 0 HG LEU A 34 2.413 0.378 4.180 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.037 0.387 4.533 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.698 -1.150 5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.220 0.059 6.263 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.234 2.484 4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.527 2.245 6.400 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.898 2.496 5.293 1.00 0.00 H new ATOM 551 N ALA A 35 5.246 -0.567 8.329 1.00 0.00 N ATOM 552 CA ALA A 35 5.627 -0.872 9.702 1.00 0.00 C ATOM 553 C ALA A 35 6.474 0.250 10.291 1.00 0.00 C ATOM 554 O ALA A 35 6.491 0.456 11.504 1.00 0.00 O ATOM 555 CB ALA A 35 6.380 -2.192 9.761 1.00 0.00 C ATOM 0 H ALA A 35 5.575 -1.245 7.642 1.00 0.00 H new ATOM 0 HA ALA A 35 4.718 -0.961 10.297 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.658 -2.406 10.793 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.743 -2.992 9.383 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.280 -2.125 9.149 1.00 0.00 H new ATOM 561 N GLU A 36 7.169 0.979 9.423 1.00 0.00 N ATOM 562 CA GLU A 36 8.008 2.086 9.862 1.00 0.00 C ATOM 563 C GLU A 36 7.155 3.288 10.267 1.00 0.00 C ATOM 564 O GLU A 36 7.632 4.198 10.944 1.00 0.00 O ATOM 565 CB GLU A 36 8.981 2.488 8.752 1.00 0.00 C ATOM 566 CG GLU A 36 9.918 1.368 8.330 1.00 0.00 C ATOM 567 CD GLU A 36 11.310 1.525 8.909 1.00 0.00 C ATOM 568 OE1 GLU A 36 11.421 1.776 10.128 1.00 0.00 O ATOM 569 OE2 GLU A 36 12.290 1.396 8.145 1.00 0.00 O ATOM 0 H GLU A 36 7.167 0.823 8.415 1.00 0.00 H new ATOM 0 HA GLU A 36 8.576 1.756 10.732 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.412 2.821 7.884 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.573 3.338 9.090 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.502 0.412 8.647 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.981 1.343 7.242 1.00 0.00 H new ATOM 576 N GLY A 37 5.888 3.282 9.854 1.00 0.00 N ATOM 577 CA GLY A 37 4.992 4.374 10.190 1.00 0.00 C ATOM 578 C GLY A 37 4.628 5.230 8.990 1.00 0.00 C ATOM 579 O GLY A 37 3.744 6.083 9.078 1.00 0.00 O ATOM 0 H GLY A 37 5.468 2.540 9.293 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.081 3.968 10.630 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.460 5.001 10.949 1.00 0.00 H new ATOM 583 N LYS A 38 5.309 5.010 7.869 1.00 0.00 N ATOM 584 CA LYS A 38 5.047 5.777 6.656 1.00 0.00 C ATOM 585 C LYS A 38 4.006 5.088 5.778 1.00 0.00 C ATOM 586 O LYS A 38 3.939 3.862 5.726 1.00 0.00 O ATOM 587 CB LYS A 38 6.342 5.978 5.867 1.00 0.00 C ATOM 588 CG LYS A 38 7.223 7.086 6.419 1.00 0.00 C ATOM 589 CD LYS A 38 8.301 6.534 7.338 1.00 0.00 C ATOM 590 CE LYS A 38 7.911 6.674 8.801 1.00 0.00 C ATOM 591 NZ LYS A 38 9.059 6.406 9.710 1.00 0.00 N ATOM 0 H LYS A 38 6.044 4.309 7.776 1.00 0.00 H new ATOM 0 HA LYS A 38 4.652 6.748 6.954 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.905 5.045 5.864 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.095 6.204 4.830 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.688 7.627 5.595 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.609 7.802 6.965 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.476 5.483 7.106 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.238 7.060 7.158 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.533 7.680 8.981 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.099 5.983 9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.836 5.595 10.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.906 6.192 9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.238 7.244 10.299 1.00 0.00 H new ATOM 605 N SER A 39 3.206 5.891 5.081 1.00 0.00 N ATOM 606 CA SER A 39 2.172 5.370 4.191 1.00 0.00 C ATOM 607 C SER A 39 2.730 5.183 2.782 1.00 0.00 C ATOM 608 O SER A 39 3.918 5.397 2.541 1.00 0.00 O ATOM 609 CB SER A 39 0.978 6.325 4.153 1.00 0.00 C ATOM 610 OG SER A 39 0.012 5.971 5.128 1.00 0.00 O ATOM 0 H SER A 39 3.255 6.909 5.116 1.00 0.00 H new ATOM 0 HA SER A 39 1.842 4.403 4.572 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.319 7.346 4.327 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.524 6.306 3.162 1.00 0.00 H new ATOM 0 HG SER A 39 -0.741 6.597 5.085 1.00 0.00 H new ATOM 616 N LEU A 40 1.865 4.785 1.859 1.00 0.00 N ATOM 617 CA LEU A 40 2.263 4.569 0.469 1.00 0.00 C ATOM 618 C LEU A 40 2.661 5.871 -0.217 1.00 0.00 C ATOM 619 O LEU A 40 3.219 5.860 -1.315 1.00 0.00 O ATOM 620 CB LEU A 40 1.129 3.905 -0.302 1.00 0.00 C ATOM 621 CG LEU A 40 0.871 2.450 0.075 1.00 0.00 C ATOM 622 CD1 LEU A 40 2.166 1.653 0.041 1.00 0.00 C ATOM 623 CD2 LEU A 40 0.223 2.364 1.448 1.00 0.00 C ATOM 0 H LEU A 40 0.879 4.604 2.046 1.00 0.00 H new ATOM 0 HA LEU A 40 3.135 3.915 0.475 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.215 4.476 -0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.353 3.956 -1.368 1.00 0.00 H new ATOM 0 HG LEU A 40 0.186 2.019 -0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.963 0.617 0.313 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.589 1.689 -0.963 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.876 2.081 0.749 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.046 1.319 1.702 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.884 2.811 2.191 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.726 2.901 1.437 1.00 0.00 H new ATOM 635 N ASP A 41 2.368 6.990 0.430 1.00 0.00 N ATOM 636 CA ASP A 41 2.690 8.302 -0.124 1.00 0.00 C ATOM 637 C ASP A 41 4.161 8.380 -0.530 1.00 0.00 C ATOM 638 O ASP A 41 4.533 9.175 -1.394 1.00 0.00 O ATOM 639 CB ASP A 41 2.372 9.400 0.893 1.00 0.00 C ATOM 640 CG ASP A 41 0.921 9.836 0.837 1.00 0.00 C ATOM 641 OD1 ASP A 41 0.035 8.979 1.037 1.00 0.00 O ATOM 642 OD2 ASP A 41 0.671 11.035 0.593 1.00 0.00 O ATOM 0 H ASP A 41 1.908 7.018 1.340 1.00 0.00 H new ATOM 0 HA ASP A 41 2.079 8.451 -1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.602 9.040 1.896 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.015 10.261 0.708 1.00 0.00 H new ATOM 647 N ASP A 42 4.991 7.547 0.090 1.00 0.00 N ATOM 648 CA ASP A 42 6.415 7.521 -0.218 1.00 0.00 C ATOM 649 C ASP A 42 6.670 6.779 -1.528 1.00 0.00 C ATOM 650 O ASP A 42 7.592 7.111 -2.272 1.00 0.00 O ATOM 651 CB ASP A 42 7.194 6.857 0.919 1.00 0.00 C ATOM 652 CG ASP A 42 7.676 7.858 1.950 1.00 0.00 C ATOM 653 OD1 ASP A 42 6.883 8.743 2.334 1.00 0.00 O ATOM 654 OD2 ASP A 42 8.846 7.756 2.375 1.00 0.00 O ATOM 0 H ASP A 42 4.702 6.882 0.808 1.00 0.00 H new ATOM 0 HA ASP A 42 6.758 8.550 -0.328 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.560 6.115 1.405 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.050 6.324 0.506 1.00 0.00 H new ATOM 659 N PHE A 43 5.843 5.773 -1.803 1.00 0.00 N ATOM 660 CA PHE A 43 5.977 4.984 -3.025 1.00 0.00 C ATOM 661 C PHE A 43 4.808 5.238 -3.972 1.00 0.00 C ATOM 662 O PHE A 43 4.486 4.398 -4.812 1.00 0.00 O ATOM 663 CB PHE A 43 6.057 3.488 -2.698 1.00 0.00 C ATOM 664 CG PHE A 43 6.711 3.189 -1.379 1.00 0.00 C ATOM 665 CD1 PHE A 43 8.036 3.524 -1.154 1.00 0.00 C ATOM 666 CD2 PHE A 43 5.998 2.572 -0.364 1.00 0.00 C ATOM 667 CE1 PHE A 43 8.638 3.249 0.059 1.00 0.00 C ATOM 668 CE2 PHE A 43 6.593 2.294 0.850 1.00 0.00 C ATOM 669 CZ PHE A 43 7.916 2.634 1.063 1.00 0.00 C ATOM 0 H PHE A 43 5.074 5.485 -1.197 1.00 0.00 H new ATOM 0 HA PHE A 43 6.900 5.292 -3.516 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.050 3.072 -2.696 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.609 2.982 -3.490 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.605 4.006 -1.935 1.00 0.00 H new ATOM 0 HD2 PHE A 43 4.964 2.305 -0.525 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.672 3.515 0.222 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.026 1.812 1.632 1.00 0.00 H new ATOM 0 HZ PHE A 43 8.384 2.419 2.012 1.00 0.00 H new ATOM 679 N LEU A 44 4.174 6.398 -3.833 1.00 0.00 N ATOM 680 CA LEU A 44 3.040 6.751 -4.679 1.00 0.00 C ATOM 681 C LEU A 44 3.446 6.796 -6.148 1.00 0.00 C ATOM 682 O LEU A 44 4.329 7.562 -6.537 1.00 0.00 O ATOM 683 CB LEU A 44 2.456 8.101 -4.256 1.00 0.00 C ATOM 684 CG LEU A 44 3.335 9.316 -4.561 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.004 9.884 -5.934 1.00 0.00 C ATOM 686 CD2 LEU A 44 3.161 10.378 -3.485 1.00 0.00 C ATOM 0 H LEU A 44 4.425 7.107 -3.145 1.00 0.00 H new ATOM 0 HA LEU A 44 2.278 5.981 -4.556 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.495 8.234 -4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.260 8.074 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 44 4.377 8.997 -4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.639 10.747 -6.133 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.178 9.122 -6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.958 10.190 -5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.792 11.236 -3.715 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.118 10.694 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.448 9.966 -2.517 1.00 0.00 H new ATOM 698 N ILE A 45 2.794 5.970 -6.960 1.00 0.00 N ATOM 699 CA ILE A 45 3.078 5.911 -8.391 1.00 0.00 C ATOM 700 C ILE A 45 4.572 5.742 -8.654 1.00 0.00 C ATOM 701 O ILE A 45 4.996 5.953 -9.809 1.00 0.00 O ATOM 702 CB ILE A 45 2.580 7.176 -9.118 1.00 0.00 C ATOM 703 CG1 ILE A 45 1.206 7.596 -8.588 1.00 0.00 C ATOM 704 CG2 ILE A 45 2.521 6.934 -10.619 1.00 0.00 C ATOM 705 CD1 ILE A 45 0.165 6.500 -8.658 1.00 0.00 C ATOM 706 OXT ILE A 45 5.304 5.400 -7.702 1.00 0.00 O ATOM 0 H ILE A 45 2.063 5.330 -6.651 1.00 0.00 H new ATOM 0 HA ILE A 45 2.545 5.044 -8.780 1.00 0.00 H new ATOM 0 HB ILE A 45 3.284 7.986 -8.924 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.310 7.921 -7.553 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.854 8.456 -9.158 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.168 7.836 -11.119 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.516 6.681 -10.986 1.00 0.00 H new ATOM 0 HG23 ILE A 45 1.837 6.111 -10.828 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.782 6.872 -8.265 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.032 6.191 -9.695 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.494 5.647 -8.064 1.00 0.00 H new TER 718 ILE A 45