USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ -177:sc= -0.434 (180deg=-0.436) USER MOD Single : A 4 LYS NZ :NH3+ -155:sc= -0.109 (180deg=-0.651) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -149:sc= -0.239 (180deg=-1.14!) USER MOD Single : A 16 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.92) USER MOD Single : A 25 HIS : no HD1:sc= -0.0313 X(o=-0.031,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 61.505 13.923 5.179 1.00 0.00 N ATOM 2 CA GLY A 1 61.444 12.512 4.839 1.00 0.00 C ATOM 3 C GLY A 1 60.049 12.089 4.426 1.00 0.00 C ATOM 4 O GLY A 1 59.196 11.821 5.271 1.00 0.00 O ATOM 0 H1 GLY A 1 62.486 14.183 5.407 1.00 0.00 H new ATOM 0 H2 GLY A 1 61.175 14.489 4.371 1.00 0.00 H new ATOM 0 H3 GLY A 1 60.898 14.108 6.003 1.00 0.00 H new ATOM 0 HA2 GLY A 1 62.141 12.304 4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 1 61.765 11.918 5.695 1.00 0.00 H new ATOM 10 N ARG A 2 59.817 12.029 3.118 1.00 0.00 N ATOM 11 CA ARG A 2 58.512 11.634 2.601 1.00 0.00 C ATOM 12 C ARG A 2 58.602 11.316 1.112 1.00 0.00 C ATOM 13 O ARG A 2 57.652 10.803 0.519 1.00 0.00 O ATOM 14 CB ARG A 2 57.495 12.754 2.828 1.00 0.00 C ATOM 15 CG ARG A 2 58.048 14.069 2.275 1.00 0.00 C ATOM 16 CD ARG A 2 57.050 15.196 2.545 1.00 0.00 C ATOM 17 NE ARG A 2 56.984 15.462 4.010 1.00 0.00 N ATOM 18 CZ ARG A 2 57.964 16.088 4.604 1.00 0.00 C ATOM 19 NH1 ARG A 2 57.902 17.380 4.777 1.00 0.00 N ATOM 20 NH2 ARG A 2 59.005 15.422 5.023 1.00 0.00 N ATOM 0 H ARG A 2 60.510 12.247 2.402 1.00 0.00 H new ATOM 0 HA ARG A 2 58.187 10.740 3.133 1.00 0.00 H new ATOM 0 HB2 ARG A 2 56.553 12.509 2.337 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.283 12.856 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.006 14.298 2.742 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.229 13.978 1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.352 16.099 2.014 1.00 0.00 H new ATOM 0 HD3 ARG A 2 56.064 14.921 2.170 1.00 0.00 H new ATOM 0 HE ARG A 2 56.174 15.155 4.548 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.088 17.900 4.448 1.00 0.00 H new ATOM 0 HH12 ARG A 2 58.667 17.870 5.241 1.00 0.00 H new ATOM 0 HH21 ARG A 2 59.053 14.412 4.887 1.00 0.00 H new ATOM 0 HH22 ARG A 2 59.770 15.911 5.487 1.00 0.00 H new ATOM 34 N ARG A 3 59.751 11.618 0.514 1.00 0.00 N ATOM 35 CA ARG A 3 59.950 11.352 -0.906 1.00 0.00 C ATOM 36 C ARG A 3 59.644 9.889 -1.205 1.00 0.00 C ATOM 37 O ARG A 3 60.503 9.021 -1.050 1.00 0.00 O ATOM 38 CB ARG A 3 61.396 11.667 -1.316 1.00 0.00 C ATOM 39 CG ARG A 3 61.768 13.115 -0.935 1.00 0.00 C ATOM 40 CD ARG A 3 61.205 14.112 -1.960 1.00 0.00 C ATOM 41 NE ARG A 3 61.664 13.744 -3.329 1.00 0.00 N ATOM 42 CZ ARG A 3 61.410 14.533 -4.337 1.00 0.00 C ATOM 43 NH1 ARG A 3 62.338 14.783 -5.221 1.00 0.00 N ATOM 44 NH2 ARG A 3 60.229 15.073 -4.461 1.00 0.00 N ATOM 0 H ARG A 3 60.550 12.042 0.985 1.00 0.00 H new ATOM 0 HA ARG A 3 59.275 11.991 -1.476 1.00 0.00 H new ATOM 0 HB2 ARG A 3 62.078 10.971 -0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 3 61.513 11.527 -2.391 1.00 0.00 H new ATOM 0 HG2 ARG A 3 61.378 13.346 0.056 1.00 0.00 H new ATOM 0 HG3 ARG A 3 62.852 13.215 -0.882 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.116 14.112 -1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 3 61.533 15.122 -1.716 1.00 0.00 H new ATOM 0 HE ARG A 3 62.177 12.875 -3.478 1.00 0.00 H new ATOM 0 HH11 ARG A 3 63.262 14.362 -5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 3 62.139 15.400 -6.009 1.00 0.00 H new ATOM 0 HH21 ARG A 3 59.504 14.879 -3.770 1.00 0.00 H new ATOM 0 HH22 ARG A 3 60.030 15.690 -5.249 1.00 0.00 H new ATOM 58 N LYS A 4 58.411 9.625 -1.624 1.00 0.00 N ATOM 59 CA LYS A 4 57.989 8.263 -1.934 1.00 0.00 C ATOM 60 C LYS A 4 58.217 7.347 -0.731 1.00 0.00 C ATOM 61 O LYS A 4 58.033 6.133 -0.822 1.00 0.00 O ATOM 62 CB LYS A 4 58.757 7.735 -3.162 1.00 0.00 C ATOM 63 CG LYS A 4 58.150 8.298 -4.457 1.00 0.00 C ATOM 64 CD LYS A 4 58.011 9.823 -4.355 1.00 0.00 C ATOM 65 CE LYS A 4 57.737 10.409 -5.743 1.00 0.00 C ATOM 66 NZ LYS A 4 58.940 10.231 -6.604 1.00 0.00 N ATOM 0 H LYS A 4 57.689 10.333 -1.757 1.00 0.00 H new ATOM 0 HA LYS A 4 56.924 8.272 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.807 8.019 -3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.722 6.646 -3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.782 8.039 -5.307 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.174 7.847 -4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.199 10.079 -3.674 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.922 10.254 -3.941 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.877 9.915 -6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.489 11.467 -5.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.943 10.955 -7.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.799 10.328 -6.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.920 9.286 -7.038 1.00 0.00 H new ATOM 80 N ARG A 5 58.606 7.939 0.399 1.00 0.00 N ATOM 81 CA ARG A 5 58.844 7.172 1.622 1.00 0.00 C ATOM 82 C ARG A 5 57.540 7.031 2.400 1.00 0.00 C ATOM 83 O ARG A 5 57.280 7.785 3.338 1.00 0.00 O ATOM 84 CB ARG A 5 59.904 7.877 2.481 1.00 0.00 C ATOM 85 CG ARG A 5 60.209 7.063 3.753 1.00 0.00 C ATOM 86 CD ARG A 5 60.799 5.688 3.394 1.00 0.00 C ATOM 87 NE ARG A 5 61.639 5.206 4.526 1.00 0.00 N ATOM 88 CZ ARG A 5 61.093 4.961 5.685 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.914 3.729 6.076 1.00 0.00 N ATOM 90 NH2 ARG A 5 60.727 5.949 6.456 1.00 0.00 N ATOM 0 H ARG A 5 58.762 8.943 0.493 1.00 0.00 H new ATOM 0 HA ARG A 5 59.209 6.179 1.361 1.00 0.00 H new ATOM 0 HB2 ARG A 5 60.818 8.011 1.902 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.553 8.872 2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.910 7.612 4.382 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.296 6.932 4.334 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.998 4.977 3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.398 5.761 2.486 1.00 0.00 H new ATOM 0 HE ARG A 5 62.641 5.068 4.395 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.201 2.956 5.475 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.487 3.539 6.983 1.00 0.00 H new ATOM 0 HH21 ARG A 5 60.868 6.912 6.152 1.00 0.00 H new ATOM 0 HH22 ARG A 5 60.300 5.757 7.362 1.00 0.00 H new ATOM 104 N LYS A 6 56.720 6.066 1.995 1.00 0.00 N ATOM 105 CA LYS A 6 55.436 5.837 2.650 1.00 0.00 C ATOM 106 C LYS A 6 54.592 7.107 2.616 1.00 0.00 C ATOM 107 O LYS A 6 54.156 7.607 3.653 1.00 0.00 O ATOM 108 CB LYS A 6 55.653 5.392 4.100 1.00 0.00 C ATOM 109 CG LYS A 6 56.593 4.181 4.128 1.00 0.00 C ATOM 110 CD LYS A 6 56.560 3.529 5.517 1.00 0.00 C ATOM 111 CE LYS A 6 57.073 4.514 6.574 1.00 0.00 C ATOM 112 NZ LYS A 6 57.448 3.763 7.805 1.00 0.00 N ATOM 0 H LYS A 6 56.920 5.433 1.221 1.00 0.00 H new ATOM 0 HA LYS A 6 54.908 5.048 2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 6 56.078 6.209 4.683 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.698 5.136 4.560 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.292 3.458 3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.609 4.492 3.886 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.543 3.221 5.759 1.00 0.00 H new ATOM 0 HD3 LYS A 6 57.174 2.629 5.519 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.935 5.061 6.191 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.304 5.252 6.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.797 4.428 8.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.615 3.261 8.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 58.195 3.076 7.578 1.00 0.00 H new ATOM 126 N TRP A 7 54.372 7.625 1.410 1.00 0.00 N ATOM 127 CA TRP A 7 53.584 8.839 1.233 1.00 0.00 C ATOM 128 C TRP A 7 53.168 8.988 -0.227 1.00 0.00 C ATOM 129 O TRP A 7 52.528 9.971 -0.604 1.00 0.00 O ATOM 130 CB TRP A 7 54.403 10.058 1.665 1.00 0.00 C ATOM 131 CG TRP A 7 53.588 11.301 1.491 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.665 12.136 0.428 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.585 11.863 2.383 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.770 13.177 0.607 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.079 13.059 1.796 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.061 11.460 3.639 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.088 13.829 2.431 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.064 12.231 4.281 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.579 13.414 3.678 1.00 0.00 C ATOM 0 H TRP A 7 54.728 7.223 0.543 1.00 0.00 H new ATOM 0 HA TRP A 7 52.688 8.770 1.851 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.707 9.954 2.707 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.315 10.124 1.072 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.319 12.010 -0.422 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.637 13.938 -0.059 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.426 10.558 4.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.720 14.732 1.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.672 11.915 5.236 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.818 14.000 4.173 1.00 0.00 H new ATOM 150 N LEU A 8 53.542 8.009 -1.044 1.00 0.00 N ATOM 151 CA LEU A 8 53.213 8.039 -2.467 1.00 0.00 C ATOM 152 C LEU A 8 51.722 8.348 -2.667 1.00 0.00 C ATOM 153 O LEU A 8 51.353 9.483 -2.965 1.00 0.00 O ATOM 154 CB LEU A 8 53.601 6.694 -3.163 1.00 0.00 C ATOM 155 CG LEU A 8 54.625 5.899 -2.313 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.896 5.068 -1.242 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.429 4.953 -3.217 1.00 0.00 C ATOM 0 H LEU A 8 54.071 7.188 -0.749 1.00 0.00 H new ATOM 0 HA LEU A 8 53.795 8.834 -2.933 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.707 6.091 -3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.022 6.899 -4.147 1.00 0.00 H new ATOM 0 HG LEU A 8 55.297 6.607 -1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.626 4.514 -0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.330 5.732 -0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.215 4.368 -1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 8 56.147 4.397 -2.614 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.751 4.256 -3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.961 5.534 -3.970 1.00 0.00 H new ATOM 169 N ARG A 9 50.874 7.330 -2.500 1.00 0.00 N ATOM 170 CA ARG A 9 49.427 7.485 -2.665 1.00 0.00 C ATOM 171 C ARG A 9 48.704 6.482 -1.773 1.00 0.00 C ATOM 172 O ARG A 9 47.526 6.195 -1.981 1.00 0.00 O ATOM 173 CB ARG A 9 49.016 7.232 -4.130 1.00 0.00 C ATOM 174 CG ARG A 9 49.452 8.390 -5.048 1.00 0.00 C ATOM 175 CD ARG A 9 48.729 9.699 -4.672 1.00 0.00 C ATOM 176 NE ARG A 9 48.574 10.537 -5.892 1.00 0.00 N ATOM 177 CZ ARG A 9 47.701 10.207 -6.804 1.00 0.00 C ATOM 178 NH1 ARG A 9 46.510 9.806 -6.452 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.019 10.276 -8.069 1.00 0.00 N ATOM 0 H ARG A 9 51.167 6.386 -2.249 1.00 0.00 H new ATOM 0 HA ARG A 9 49.155 8.504 -2.388 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.464 6.302 -4.479 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.935 7.107 -4.189 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.530 8.532 -4.973 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.236 8.137 -6.086 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.753 9.479 -4.240 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.298 10.239 -3.915 1.00 0.00 H new ATOM 0 HE ARG A 9 49.150 11.370 -6.015 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.262 9.751 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 9 45.827 9.548 -7.165 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.950 10.588 -8.344 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.336 10.018 -8.781 1.00 0.00 H new ATOM 193 N ARG A 10 49.421 5.948 -0.782 1.00 0.00 N ATOM 194 CA ARG A 10 48.837 4.969 0.139 1.00 0.00 C ATOM 195 C ARG A 10 47.413 5.381 0.526 1.00 0.00 C ATOM 196 O ARG A 10 46.448 4.999 -0.135 1.00 0.00 O ATOM 197 CB ARG A 10 49.724 4.838 1.400 1.00 0.00 C ATOM 198 CG ARG A 10 50.399 6.191 1.716 1.00 0.00 C ATOM 199 CD ARG A 10 50.841 6.230 3.186 1.00 0.00 C ATOM 200 NE ARG A 10 51.370 7.585 3.510 1.00 0.00 N ATOM 201 CZ ARG A 10 50.576 8.620 3.475 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.338 9.221 2.341 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.022 9.056 4.573 1.00 0.00 N ATOM 0 H ARG A 10 50.398 6.174 -0.597 1.00 0.00 H new ATOM 0 HA ARG A 10 48.789 4.001 -0.360 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.119 4.518 2.248 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.483 4.072 1.242 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.261 6.337 1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.706 7.008 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.999 5.991 3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.607 5.476 3.367 1.00 0.00 H new ATOM 0 HE ARG A 10 52.352 7.703 3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.773 8.882 1.483 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.717 10.030 2.313 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.209 8.588 5.460 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.402 9.865 4.545 1.00 0.00 H new ATOM 217 N ILE A 11 47.296 6.170 1.586 1.00 0.00 N ATOM 218 CA ILE A 11 45.992 6.640 2.040 1.00 0.00 C ATOM 219 C ILE A 11 45.566 7.858 1.226 1.00 0.00 C ATOM 220 O ILE A 11 44.391 8.225 1.208 1.00 0.00 O ATOM 221 CB ILE A 11 46.039 7.027 3.531 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.638 7.459 3.994 1.00 0.00 C ATOM 223 CG2 ILE A 11 47.037 8.174 3.729 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.595 7.581 5.522 1.00 0.00 C ATOM 0 H ILE A 11 48.083 6.497 2.146 1.00 0.00 H new ATOM 0 HA ILE A 11 45.274 5.831 1.904 1.00 0.00 H new ATOM 0 HB ILE A 11 46.359 6.170 4.123 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.376 8.414 3.539 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.897 6.733 3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 11 47.071 8.449 4.783 1.00 0.00 H new ATOM 0 HG22 ILE A 11 48.027 7.854 3.405 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.723 9.035 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.597 7.888 5.835 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.836 6.617 5.971 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.322 8.325 5.848 1.00 0.00 H new ATOM 236 N GLY A 12 46.526 8.477 0.540 1.00 0.00 N ATOM 237 CA GLY A 12 46.220 9.640 -0.270 1.00 0.00 C ATOM 238 C GLY A 12 45.168 9.325 -1.307 1.00 0.00 C ATOM 239 O GLY A 12 44.253 10.110 -1.538 1.00 0.00 O ATOM 0 H GLY A 12 47.506 8.193 0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.871 10.450 0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.126 9.991 -0.763 1.00 0.00 H new ATOM 243 N LYS A 13 45.281 8.155 -1.920 1.00 0.00 N ATOM 244 CA LYS A 13 44.304 7.740 -2.917 1.00 0.00 C ATOM 245 C LYS A 13 42.897 7.899 -2.344 1.00 0.00 C ATOM 246 O LYS A 13 41.908 7.937 -3.073 1.00 0.00 O ATOM 247 CB LYS A 13 44.565 6.274 -3.306 1.00 0.00 C ATOM 248 CG LYS A 13 43.417 5.712 -4.194 1.00 0.00 C ATOM 249 CD LYS A 13 42.407 4.899 -3.346 1.00 0.00 C ATOM 250 CE LYS A 13 42.914 3.465 -3.139 1.00 0.00 C ATOM 251 NZ LYS A 13 43.054 2.792 -4.462 1.00 0.00 N ATOM 0 H LYS A 13 46.029 7.484 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 13 44.393 8.362 -3.808 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.511 6.201 -3.842 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.661 5.668 -2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.901 6.534 -4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.834 5.078 -4.976 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.261 5.383 -2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 13 41.437 4.880 -3.843 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.874 3.478 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.220 2.910 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.876 1.773 -4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.366 3.194 -5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.017 2.939 -4.826 1.00 0.00 H new ATOM 265 N GLY A 14 42.830 7.997 -1.014 1.00 0.00 N ATOM 266 CA GLY A 14 41.565 8.155 -0.314 1.00 0.00 C ATOM 267 C GLY A 14 41.230 9.611 -0.043 1.00 0.00 C ATOM 268 O GLY A 14 40.090 10.034 -0.238 1.00 0.00 O ATOM 0 H GLY A 14 43.646 7.969 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.767 7.706 -0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.606 7.613 0.631 1.00 0.00 H new ATOM 272 N VAL A 15 42.222 10.389 0.415 1.00 0.00 N ATOM 273 CA VAL A 15 42.004 11.813 0.718 1.00 0.00 C ATOM 274 C VAL A 15 42.603 12.699 -0.372 1.00 0.00 C ATOM 275 O VAL A 15 41.977 13.662 -0.812 1.00 0.00 O ATOM 276 CB VAL A 15 42.626 12.199 2.081 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.808 11.572 3.211 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.069 11.691 2.168 1.00 0.00 C ATOM 0 H VAL A 15 43.173 10.062 0.583 1.00 0.00 H new ATOM 0 HA VAL A 15 40.926 11.970 0.762 1.00 0.00 H new ATOM 0 HB VAL A 15 42.621 13.285 2.175 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.246 11.844 4.171 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.782 11.937 3.164 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.812 10.487 3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.495 11.969 3.132 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.079 10.606 2.066 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.660 12.136 1.368 1.00 0.00 H new ATOM 288 N LYS A 16 43.815 12.371 -0.806 1.00 0.00 N ATOM 289 CA LYS A 16 44.476 13.149 -1.847 1.00 0.00 C ATOM 290 C LYS A 16 43.622 13.176 -3.112 1.00 0.00 C ATOM 291 O LYS A 16 43.621 14.161 -3.851 1.00 0.00 O ATOM 292 CB LYS A 16 45.850 12.549 -2.162 1.00 0.00 C ATOM 293 CG LYS A 16 46.667 13.544 -2.992 1.00 0.00 C ATOM 294 CD LYS A 16 47.957 12.875 -3.469 1.00 0.00 C ATOM 295 CE LYS A 16 48.889 13.932 -4.068 1.00 0.00 C ATOM 296 NZ LYS A 16 50.154 13.284 -4.514 1.00 0.00 N ATOM 0 H LYS A 16 44.355 11.579 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 16 44.606 14.169 -1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.376 12.314 -1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.733 11.614 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.084 13.885 -3.848 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.901 14.425 -2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.448 12.372 -2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.730 12.112 -4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.404 14.425 -4.911 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.104 14.703 -3.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.953 13.928 -4.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.299 12.403 -3.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.094 13.069 -5.530 1.00 0.00 H new ATOM 310 N ILE A 17 42.891 12.089 -3.353 1.00 0.00 N ATOM 311 CA ILE A 17 42.031 12.002 -4.529 1.00 0.00 C ATOM 312 C ILE A 17 40.955 13.090 -4.483 1.00 0.00 C ATOM 313 O ILE A 17 40.134 13.202 -5.392 1.00 0.00 O ATOM 314 CB ILE A 17 41.358 10.609 -4.608 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.619 10.444 -5.958 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.371 10.449 -3.440 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.357 8.958 -6.243 1.00 0.00 C ATOM 0 H ILE A 17 42.877 11.263 -2.754 1.00 0.00 H new ATOM 0 HA ILE A 17 42.649 12.148 -5.415 1.00 0.00 H new ATOM 0 HB ILE A 17 42.125 9.838 -4.539 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.675 10.989 -5.933 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.215 10.876 -6.762 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.897 9.469 -3.496 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.907 10.540 -2.495 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.608 11.225 -3.500 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.837 8.856 -7.195 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.306 8.424 -6.289 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.742 8.538 -5.447 1.00 0.00 H new ATOM 329 N ILE A 18 40.971 13.888 -3.415 1.00 0.00 N ATOM 330 CA ILE A 18 39.998 14.965 -3.248 1.00 0.00 C ATOM 331 C ILE A 18 38.591 14.390 -3.109 1.00 0.00 C ATOM 332 O ILE A 18 37.816 14.379 -4.066 1.00 0.00 O ATOM 333 CB ILE A 18 40.023 15.948 -4.442 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.480 16.308 -4.773 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.249 17.224 -4.080 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.524 17.364 -5.884 1.00 0.00 C ATOM 0 H ILE A 18 41.646 13.808 -2.655 1.00 0.00 H new ATOM 0 HA ILE A 18 40.271 15.509 -2.344 1.00 0.00 H new ATOM 0 HB ILE A 18 39.556 15.479 -5.308 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.981 16.686 -3.882 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.021 15.415 -5.088 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.269 17.914 -4.924 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.216 16.968 -3.845 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.712 17.697 -3.214 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.561 17.611 -6.110 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.041 16.971 -6.779 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.001 18.261 -5.554 1.00 0.00 H new ATOM 348 N GLY A 19 38.270 13.911 -1.908 1.00 0.00 N ATOM 349 CA GLY A 19 36.960 13.335 -1.645 1.00 0.00 C ATOM 350 C GLY A 19 35.924 14.397 -1.335 1.00 0.00 C ATOM 351 O GLY A 19 34.750 14.089 -1.126 1.00 0.00 O ATOM 0 H GLY A 19 38.900 13.912 -1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.638 12.756 -2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.031 12.642 -0.807 1.00 0.00 H new ATOM 355 N GLY A 20 36.358 15.653 -1.305 1.00 0.00 N ATOM 356 CA GLY A 20 35.453 16.751 -1.018 1.00 0.00 C ATOM 357 C GLY A 20 36.176 18.079 -0.918 1.00 0.00 C ATOM 358 O GLY A 20 35.609 19.071 -0.462 1.00 0.00 O ATOM 0 H GLY A 20 37.325 15.931 -1.475 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.696 16.810 -1.800 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.930 16.553 -0.083 1.00 0.00 H new ATOM 362 N ALA A 21 37.439 18.099 -1.340 1.00 0.00 N ATOM 363 CA ALA A 21 38.238 19.322 -1.286 1.00 0.00 C ATOM 364 C ALA A 21 38.112 19.979 0.084 1.00 0.00 C ATOM 365 O ALA A 21 38.418 21.159 0.255 1.00 0.00 O ATOM 366 CB ALA A 21 37.782 20.287 -2.371 1.00 0.00 C ATOM 0 H ALA A 21 37.928 17.289 -1.720 1.00 0.00 H new ATOM 0 HA ALA A 21 39.284 19.065 -1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.382 21.196 -2.325 1.00 0.00 H new ATOM 0 HB2 ALA A 21 37.905 19.820 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 21 36.732 20.537 -2.218 1.00 0.00 H new ATOM 372 N ALA A 22 37.662 19.193 1.056 1.00 0.00 N ATOM 373 CA ALA A 22 37.492 19.675 2.422 1.00 0.00 C ATOM 374 C ALA A 22 37.533 18.493 3.380 1.00 0.00 C ATOM 375 O ALA A 22 37.928 18.628 4.539 1.00 0.00 O ATOM 376 CB ALA A 22 36.168 20.410 2.554 1.00 0.00 C ATOM 0 H ALA A 22 37.407 18.214 0.922 1.00 0.00 H new ATOM 0 HA ALA A 22 38.299 20.366 2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.050 20.766 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 22 36.153 21.259 1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.350 19.733 2.309 1.00 0.00 H new ATOM 382 N LEU A 23 37.133 17.327 2.876 1.00 0.00 N ATOM 383 CA LEU A 23 37.135 16.107 3.676 1.00 0.00 C ATOM 384 C LEU A 23 38.533 15.501 3.674 1.00 0.00 C ATOM 385 O LEU A 23 38.725 14.352 3.273 1.00 0.00 O ATOM 386 CB LEU A 23 36.131 15.102 3.091 1.00 0.00 C ATOM 387 CG LEU A 23 35.901 13.925 4.072 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.862 14.301 5.142 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.390 12.702 3.299 1.00 0.00 C ATOM 0 H LEU A 23 36.804 17.203 1.919 1.00 0.00 H new ATOM 0 HA LEU A 23 36.846 16.344 4.700 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.184 15.603 2.887 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.502 14.722 2.139 1.00 0.00 H new ATOM 0 HG LEU A 23 36.849 13.697 4.559 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.717 13.460 5.820 1.00 0.00 H new ATOM 0 HD12 LEU A 23 35.216 15.164 5.706 1.00 0.00 H new ATOM 0 HD13 LEU A 23 33.916 14.546 4.660 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.229 11.875 3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 23 34.450 12.950 2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.127 12.410 2.551 1.00 0.00 H new ATOM 401 N ASP A 24 39.512 16.290 4.114 1.00 0.00 N ATOM 402 CA ASP A 24 40.905 15.841 4.150 1.00 0.00 C ATOM 403 C ASP A 24 41.631 16.439 5.354 1.00 0.00 C ATOM 404 O ASP A 24 42.738 16.022 5.692 1.00 0.00 O ATOM 405 CB ASP A 24 41.610 16.265 2.857 1.00 0.00 C ATOM 406 CG ASP A 24 41.704 17.792 2.795 1.00 0.00 C ATOM 407 OD1 ASP A 24 42.609 18.285 2.142 1.00 0.00 O ATOM 408 OD2 ASP A 24 40.867 18.443 3.400 1.00 0.00 O ATOM 0 H ASP A 24 39.368 17.242 4.450 1.00 0.00 H new ATOM 0 HA ASP A 24 40.923 14.755 4.239 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.608 15.828 2.816 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.062 15.890 1.993 1.00 0.00 H new ATOM 413 N HIS A 25 40.999 17.420 5.994 1.00 0.00 N ATOM 414 CA HIS A 25 41.592 18.073 7.160 1.00 0.00 C ATOM 415 C HIS A 25 41.364 17.243 8.419 1.00 0.00 C ATOM 416 O HIS A 25 41.265 17.785 9.520 1.00 0.00 O ATOM 417 CB HIS A 25 40.974 19.461 7.347 1.00 0.00 C ATOM 418 CG HIS A 25 41.287 20.314 6.149 1.00 0.00 C ATOM 419 ND1 HIS A 25 42.487 20.210 5.461 1.00 0.00 N ATOM 420 CD2 HIS A 25 40.567 21.290 5.504 1.00 0.00 C ATOM 421 CE1 HIS A 25 42.453 21.101 4.453 1.00 0.00 C ATOM 422 NE2 HIS A 25 41.306 21.785 4.434 1.00 0.00 N ATOM 0 H HIS A 25 40.082 17.779 5.728 1.00 0.00 H new ATOM 0 HA HIS A 25 42.665 18.167 6.992 1.00 0.00 H new ATOM 0 HB2 HIS A 25 39.895 19.376 7.475 1.00 0.00 H new ATOM 0 HB3 HIS A 25 41.366 19.927 8.251 1.00 0.00 H new ATOM 0 HD2 HIS A 25 39.578 21.622 5.785 1.00 0.00 H new ATOM 0 HE1 HIS A 25 43.256 21.245 3.745 1.00 0.00 H new ATOM 0 HE2 HIS A 25 41.031 22.514 3.776 1.00 0.00 H new ATOM 430 N LEU A 26 41.283 15.927 8.253 1.00 0.00 N ATOM 431 CA LEU A 26 41.066 15.037 9.389 1.00 0.00 C ATOM 432 C LEU A 26 42.319 14.987 10.263 1.00 0.00 C ATOM 433 O LEU A 26 43.393 14.600 9.804 1.00 0.00 O ATOM 434 CB LEU A 26 40.721 13.624 8.891 1.00 0.00 C ATOM 435 CG LEU A 26 39.264 13.574 8.405 1.00 0.00 C ATOM 436 CD1 LEU A 26 39.033 14.635 7.318 1.00 0.00 C ATOM 437 CD2 LEU A 26 38.973 12.180 7.839 1.00 0.00 C ATOM 0 H LEU A 26 41.363 15.456 7.352 1.00 0.00 H new ATOM 0 HA LEU A 26 40.235 15.419 9.982 1.00 0.00 H new ATOM 0 HB2 LEU A 26 41.392 13.342 8.080 1.00 0.00 H new ATOM 0 HB3 LEU A 26 40.869 12.901 9.693 1.00 0.00 H new ATOM 0 HG LEU A 26 38.596 13.779 9.241 1.00 0.00 H new ATOM 0 HD11 LEU A 26 37.997 14.591 6.981 1.00 0.00 H new ATOM 0 HD12 LEU A 26 39.240 15.625 7.726 1.00 0.00 H new ATOM 0 HD13 LEU A 26 39.697 14.443 6.475 1.00 0.00 H new ATOM 0 HD21 LEU A 26 37.941 12.136 7.492 1.00 0.00 H new ATOM 0 HD22 LEU A 26 39.645 11.978 7.005 1.00 0.00 H new ATOM 0 HD23 LEU A 26 39.126 11.432 8.617 1.00 0.00 H new TER 449 LEU A 26