USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 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+ 180:sc= -0.147 (180deg=-0.147) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 134:sc= -0.041 (180deg=-0.867) USER MOD Single : A 25 HIS : no HD1:sc= 0.178 K(o=0.18,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 57.278 -2.235 -2.256 1.00 0.00 N ATOM 2 CA GLY A 1 57.361 -1.170 -3.238 1.00 0.00 C ATOM 3 C GLY A 1 57.306 0.201 -2.595 1.00 0.00 C ATOM 4 O GLY A 1 57.238 1.219 -3.283 1.00 0.00 O ATOM 0 H1 GLY A 1 57.319 -3.156 -2.738 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.074 -2.157 -1.591 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.382 -2.157 -1.734 1.00 0.00 H new ATOM 0 HA2 GLY A 1 58.288 -1.269 -3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.542 -1.269 -3.951 1.00 0.00 H new ATOM 10 N ARG A 2 57.335 0.226 -1.266 1.00 0.00 N ATOM 11 CA ARG A 2 57.288 1.487 -0.535 1.00 0.00 C ATOM 12 C ARG A 2 58.532 2.320 -0.826 1.00 0.00 C ATOM 13 O ARG A 2 59.474 2.345 -0.033 1.00 0.00 O ATOM 14 CB ARG A 2 57.189 1.215 0.967 1.00 0.00 C ATOM 15 CG ARG A 2 56.075 0.198 1.227 1.00 0.00 C ATOM 16 CD ARG A 2 55.878 0.028 2.733 1.00 0.00 C ATOM 17 NE ARG A 2 54.932 -1.096 2.987 1.00 0.00 N ATOM 18 CZ ARG A 2 53.677 -0.981 2.650 1.00 0.00 C ATOM 19 NH1 ARG A 2 53.120 -1.883 1.888 1.00 0.00 N ATOM 20 NH2 ARG A 2 52.977 0.035 3.076 1.00 0.00 N ATOM 0 H ARG A 2 57.390 -0.605 -0.678 1.00 0.00 H new ATOM 0 HA ARG A 2 56.409 2.044 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.139 0.834 1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.983 2.142 1.503 1.00 0.00 H new ATOM 0 HG2 ARG A 2 55.147 0.534 0.764 1.00 0.00 H new ATOM 0 HG3 ARG A 2 56.330 -0.760 0.773 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.835 -0.172 3.215 1.00 0.00 H new ATOM 0 HD3 ARG A 2 55.489 0.950 3.166 1.00 0.00 H new ATOM 0 HE ARG A 2 55.266 -1.955 3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 2 53.666 -2.678 1.556 1.00 0.00 H new ATOM 0 HH12 ARG A 2 52.139 -1.793 1.625 1.00 0.00 H new ATOM 0 HH21 ARG A 2 53.411 0.739 3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 2 51.996 0.125 2.812 1.00 0.00 H new ATOM 34 N ARG A 3 58.528 3.000 -1.968 1.00 0.00 N ATOM 35 CA ARG A 3 59.662 3.831 -2.358 1.00 0.00 C ATOM 36 C ARG A 3 59.698 5.114 -1.532 1.00 0.00 C ATOM 37 O ARG A 3 60.654 5.363 -0.799 1.00 0.00 O ATOM 38 CB ARG A 3 59.563 4.181 -3.845 1.00 0.00 C ATOM 39 CG ARG A 3 60.877 4.811 -4.314 1.00 0.00 C ATOM 40 CD ARG A 3 60.816 5.057 -5.823 1.00 0.00 C ATOM 41 NE ARG A 3 59.835 6.143 -6.109 1.00 0.00 N ATOM 42 CZ ARG A 3 59.826 6.724 -7.279 1.00 0.00 C ATOM 43 NH1 ARG A 3 60.655 7.699 -7.530 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.986 6.329 -8.196 1.00 0.00 N ATOM 0 H ARG A 3 57.757 2.993 -2.636 1.00 0.00 H new ATOM 0 HA ARG A 3 60.579 3.271 -2.175 1.00 0.00 H new ATOM 0 HB2 ARG A 3 59.350 3.284 -4.427 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.737 4.872 -4.012 1.00 0.00 H new ATOM 0 HG2 ARG A 3 61.050 5.750 -3.789 1.00 0.00 H new ATOM 0 HG3 ARG A 3 61.713 4.154 -4.076 1.00 0.00 H new ATOM 0 HD2 ARG A 3 61.801 5.334 -6.197 1.00 0.00 H new ATOM 0 HD3 ARG A 3 60.524 4.143 -6.340 1.00 0.00 H new ATOM 0 HE ARG A 3 59.171 6.432 -5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 3 61.311 8.008 -6.813 1.00 0.00 H new ATOM 0 HH12 ARG A 3 60.648 8.152 -8.444 1.00 0.00 H new ATOM 0 HH21 ARG A 3 58.337 5.567 -7.999 1.00 0.00 H new ATOM 0 HH22 ARG A 3 58.978 6.782 -9.110 1.00 0.00 H new ATOM 58 N LYS A 4 58.650 5.925 -1.659 1.00 0.00 N ATOM 59 CA LYS A 4 58.572 7.181 -0.920 1.00 0.00 C ATOM 60 C LYS A 4 58.163 6.928 0.528 1.00 0.00 C ATOM 61 O LYS A 4 57.511 7.763 1.154 1.00 0.00 O ATOM 62 CB LYS A 4 57.558 8.113 -1.587 1.00 0.00 C ATOM 63 CG LYS A 4 57.896 8.251 -3.072 1.00 0.00 C ATOM 64 CD LYS A 4 57.040 9.355 -3.694 1.00 0.00 C ATOM 65 CE LYS A 4 57.304 9.419 -5.200 1.00 0.00 C ATOM 66 NZ LYS A 4 56.411 10.437 -5.819 1.00 0.00 N ATOM 0 H LYS A 4 57.849 5.736 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 4 59.556 7.649 -0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.550 7.717 -1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.575 9.091 -1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.954 8.485 -3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.717 7.306 -3.585 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.984 9.160 -3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.273 10.314 -3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.347 9.674 -5.386 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.129 8.443 -5.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.591 10.480 -6.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.418 10.175 -5.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.599 11.368 -5.395 1.00 0.00 H new ATOM 80 N ARG A 5 58.553 5.769 1.052 1.00 0.00 N ATOM 81 CA ARG A 5 58.225 5.408 2.429 1.00 0.00 C ATOM 82 C ARG A 5 56.723 5.507 2.670 1.00 0.00 C ATOM 83 O ARG A 5 56.004 4.511 2.589 1.00 0.00 O ATOM 84 CB ARG A 5 58.965 6.328 3.404 1.00 0.00 C ATOM 85 CG ARG A 5 60.465 6.032 3.349 1.00 0.00 C ATOM 86 CD ARG A 5 61.198 6.921 4.355 1.00 0.00 C ATOM 87 NE ARG A 5 60.957 8.352 4.019 1.00 0.00 N ATOM 88 CZ ARG A 5 61.279 9.285 4.873 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.335 9.143 5.627 1.00 0.00 N ATOM 90 NH2 ARG A 5 60.547 10.360 4.973 1.00 0.00 N ATOM 0 H ARG A 5 59.094 5.067 0.547 1.00 0.00 H new ATOM 0 HA ARG A 5 58.538 4.377 2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.780 7.371 3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.591 6.178 4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.648 4.982 3.575 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.845 6.212 2.344 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.849 6.710 5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.267 6.706 4.336 1.00 0.00 H new ATOM 0 HE ARG A 5 60.541 8.603 3.122 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.908 8.303 5.549 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.587 9.872 6.294 1.00 0.00 H new ATOM 0 HH21 ARG A 5 59.722 10.472 4.384 1.00 0.00 H new ATOM 0 HH22 ARG A 5 60.799 11.089 5.641 1.00 0.00 H new ATOM 104 N LYS A 6 56.251 6.718 2.970 1.00 0.00 N ATOM 105 CA LYS A 6 54.827 6.949 3.227 1.00 0.00 C ATOM 106 C LYS A 6 54.393 8.287 2.635 1.00 0.00 C ATOM 107 O LYS A 6 54.180 9.258 3.361 1.00 0.00 O ATOM 108 CB LYS A 6 54.564 6.946 4.733 1.00 0.00 C ATOM 109 CG LYS A 6 55.105 5.651 5.341 1.00 0.00 C ATOM 110 CD LYS A 6 54.692 5.563 6.811 1.00 0.00 C ATOM 111 CE LYS A 6 55.131 4.215 7.384 1.00 0.00 C ATOM 112 NZ LYS A 6 54.581 4.056 8.761 1.00 0.00 N ATOM 0 H LYS A 6 56.832 7.553 3.041 1.00 0.00 H new ATOM 0 HA LYS A 6 54.253 6.150 2.757 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.043 7.807 5.199 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.495 7.033 4.927 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.720 4.791 4.793 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.191 5.623 5.256 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.147 6.376 7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.612 5.675 6.904 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.780 3.405 6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.219 4.155 7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 54.880 3.139 9.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.937 4.822 9.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.542 4.096 8.727 1.00 0.00 H new ATOM 126 N TRP A 7 54.265 8.326 1.314 1.00 0.00 N ATOM 127 CA TRP A 7 53.857 9.548 0.630 1.00 0.00 C ATOM 128 C TRP A 7 53.543 9.260 -0.835 1.00 0.00 C ATOM 129 O TRP A 7 53.418 10.177 -1.646 1.00 0.00 O ATOM 130 CB TRP A 7 54.969 10.595 0.720 1.00 0.00 C ATOM 131 CG TRP A 7 54.500 11.874 0.104 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.991 12.413 -1.038 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.463 12.783 0.573 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.321 13.595 -1.303 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.370 13.871 -0.342 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.595 12.774 1.695 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.448 14.916 -0.151 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.666 13.823 1.892 1.00 0.00 C ATOM 139 CH2 TRP A 7 51.593 14.891 0.969 1.00 0.00 C ATOM 0 H TRP A 7 54.436 7.531 0.698 1.00 0.00 H new ATOM 0 HA TRP A 7 52.959 9.932 1.115 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.244 10.760 1.762 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.862 10.238 0.207 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.778 11.989 -1.644 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.508 14.190 -2.110 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.644 11.961 2.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.396 15.731 -0.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 51.011 13.808 2.750 1.00 0.00 H new ATOM 0 HH2 TRP A 7 50.881 15.689 1.122 1.00 0.00 H new ATOM 150 N LEU A 8 53.410 7.978 -1.164 1.00 0.00 N ATOM 151 CA LEU A 8 53.104 7.577 -2.533 1.00 0.00 C ATOM 152 C LEU A 8 51.642 7.892 -2.853 1.00 0.00 C ATOM 153 O LEU A 8 51.327 8.964 -3.371 1.00 0.00 O ATOM 154 CB LEU A 8 53.384 6.064 -2.722 1.00 0.00 C ATOM 155 CG LEU A 8 53.115 5.294 -1.397 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.618 3.873 -1.701 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.407 5.206 -0.558 1.00 0.00 C ATOM 0 H LEU A 8 53.509 7.204 -0.506 1.00 0.00 H new ATOM 0 HA LEU A 8 53.742 8.136 -3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.751 5.667 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.418 5.915 -3.033 1.00 0.00 H new ATOM 0 HG LEU A 8 52.353 5.835 -0.836 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.433 3.344 -0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.694 3.926 -2.276 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.374 3.339 -2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.204 4.665 0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.174 4.680 -1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.756 6.211 -0.321 1.00 0.00 H new ATOM 169 N ARG A 9 50.757 6.952 -2.541 1.00 0.00 N ATOM 170 CA ARG A 9 49.333 7.142 -2.799 1.00 0.00 C ATOM 171 C ARG A 9 48.517 6.061 -2.095 1.00 0.00 C ATOM 172 O ARG A 9 47.407 5.736 -2.513 1.00 0.00 O ATOM 173 CB ARG A 9 49.069 7.111 -4.321 1.00 0.00 C ATOM 174 CG ARG A 9 47.785 7.903 -4.670 1.00 0.00 C ATOM 175 CD ARG A 9 48.114 9.386 -4.887 1.00 0.00 C ATOM 176 NE ARG A 9 48.967 9.533 -6.100 1.00 0.00 N ATOM 177 CZ ARG A 9 48.498 9.202 -7.271 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.176 8.396 -8.042 1.00 0.00 N ATOM 179 NH2 ARG A 9 47.351 9.677 -7.672 1.00 0.00 N ATOM 0 H ARG A 9 50.997 6.058 -2.113 1.00 0.00 H new ATOM 0 HA ARG A 9 49.028 8.112 -2.407 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.921 7.537 -4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.968 6.079 -4.657 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.328 7.490 -5.569 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.056 7.799 -3.866 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.195 9.960 -5.004 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.631 9.786 -4.015 1.00 0.00 H new ATOM 0 HE ARG A 9 49.918 9.893 -6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.073 8.025 -7.729 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.809 8.137 -8.958 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.821 10.307 -7.070 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.984 9.418 -8.588 1.00 0.00 H new ATOM 193 N ARG A 10 49.073 5.518 -1.015 1.00 0.00 N ATOM 194 CA ARG A 10 48.386 4.482 -0.246 1.00 0.00 C ATOM 195 C ARG A 10 46.938 4.909 0.020 1.00 0.00 C ATOM 196 O ARG A 10 46.045 4.634 -0.782 1.00 0.00 O ATOM 197 CB ARG A 10 49.133 4.230 1.085 1.00 0.00 C ATOM 198 CG ARG A 10 49.818 5.526 1.556 1.00 0.00 C ATOM 199 CD ARG A 10 50.197 5.416 3.038 1.00 0.00 C ATOM 200 NE ARG A 10 50.726 6.730 3.510 1.00 0.00 N ATOM 201 CZ ARG A 10 50.773 6.997 4.788 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.276 8.116 5.239 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.316 6.144 5.613 1.00 0.00 N ATOM 0 H ARG A 10 49.991 5.775 -0.654 1.00 0.00 H new ATOM 0 HA ARG A 10 48.377 3.554 -0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.433 3.882 1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.876 3.444 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.710 5.713 0.958 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.150 6.374 1.406 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.327 5.128 3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.947 4.638 3.177 1.00 0.00 H new ATOM 0 HE ARG A 10 51.051 7.420 2.833 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.851 8.782 4.594 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.313 8.325 6.237 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.704 5.269 5.260 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.353 6.352 6.611 1.00 0.00 H new ATOM 217 N ILE A 11 46.718 5.593 1.140 1.00 0.00 N ATOM 218 CA ILE A 11 45.380 6.067 1.492 1.00 0.00 C ATOM 219 C ILE A 11 45.112 7.413 0.824 1.00 0.00 C ATOM 220 O ILE A 11 43.970 7.867 0.760 1.00 0.00 O ATOM 221 CB ILE A 11 45.232 6.232 3.021 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.422 7.048 3.569 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.198 4.845 3.680 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.116 7.558 4.983 1.00 0.00 C ATOM 0 H ILE A 11 47.443 5.831 1.816 1.00 0.00 H new ATOM 0 HA ILE A 11 44.661 5.325 1.144 1.00 0.00 H new ATOM 0 HB ILE A 11 44.305 6.760 3.247 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.319 6.429 3.585 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.628 7.890 2.909 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.094 4.957 4.759 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.352 4.278 3.291 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.124 4.314 3.458 1.00 0.00 H new ATOM 0 HD11 ILE A 11 46.965 8.131 5.355 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.232 8.195 4.957 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.933 6.711 5.644 1.00 0.00 H new ATOM 236 N GLY A 12 46.174 8.044 0.328 1.00 0.00 N ATOM 237 CA GLY A 12 46.039 9.330 -0.332 1.00 0.00 C ATOM 238 C GLY A 12 45.014 9.274 -1.439 1.00 0.00 C ATOM 239 O GLY A 12 44.165 10.158 -1.558 1.00 0.00 O ATOM 0 H GLY A 12 47.128 7.685 0.372 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.749 10.087 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.003 9.634 -0.741 1.00 0.00 H new ATOM 243 N LYS A 13 45.077 8.219 -2.246 1.00 0.00 N ATOM 244 CA LYS A 13 44.122 8.044 -3.340 1.00 0.00 C ATOM 245 C LYS A 13 42.697 8.327 -2.853 1.00 0.00 C ATOM 246 O LYS A 13 41.785 8.538 -3.652 1.00 0.00 O ATOM 247 CB LYS A 13 44.201 6.610 -3.871 1.00 0.00 C ATOM 248 CG LYS A 13 43.171 6.409 -4.987 1.00 0.00 C ATOM 249 CD LYS A 13 43.458 5.098 -5.728 1.00 0.00 C ATOM 250 CE LYS A 13 43.465 3.923 -4.739 1.00 0.00 C ATOM 251 NZ LYS A 13 43.290 2.647 -5.489 1.00 0.00 N ATOM 0 H LYS A 13 45.772 7.477 -2.166 1.00 0.00 H new ATOM 0 HA LYS A 13 44.372 8.745 -4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.203 6.408 -4.249 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.016 5.903 -3.062 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.165 6.387 -4.567 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.208 7.247 -5.683 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.702 4.932 -6.496 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.420 5.162 -6.236 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.403 3.906 -4.183 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.664 4.042 -4.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.294 1.849 -4.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.385 2.666 -6.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.069 2.534 -6.169 1.00 0.00 H new ATOM 265 N GLY A 14 42.523 8.319 -1.528 1.00 0.00 N ATOM 266 CA GLY A 14 41.225 8.565 -0.914 1.00 0.00 C ATOM 267 C GLY A 14 41.094 9.974 -0.358 1.00 0.00 C ATOM 268 O GLY A 14 40.051 10.607 -0.518 1.00 0.00 O ATOM 0 H GLY A 14 43.274 8.143 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.441 8.396 -1.652 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.066 7.846 -0.110 1.00 0.00 H new ATOM 272 N VAL A 15 42.147 10.471 0.310 1.00 0.00 N ATOM 273 CA VAL A 15 42.110 11.823 0.898 1.00 0.00 C ATOM 274 C VAL A 15 42.920 12.811 0.061 1.00 0.00 C ATOM 275 O VAL A 15 42.507 13.955 -0.130 1.00 0.00 O ATOM 276 CB VAL A 15 42.665 11.819 2.340 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.695 11.070 3.255 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.028 11.125 2.377 1.00 0.00 C ATOM 0 H VAL A 15 43.022 9.968 0.456 1.00 0.00 H new ATOM 0 HA VAL A 15 41.065 12.134 0.913 1.00 0.00 H new ATOM 0 HB VAL A 15 42.777 12.848 2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.085 11.066 4.273 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.724 11.566 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.584 10.044 2.905 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.410 11.128 3.398 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.922 10.096 2.032 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.724 11.656 1.728 1.00 0.00 H new ATOM 288 N LYS A 16 44.071 12.372 -0.432 1.00 0.00 N ATOM 289 CA LYS A 16 44.921 13.241 -1.241 1.00 0.00 C ATOM 290 C LYS A 16 44.151 13.779 -2.444 1.00 0.00 C ATOM 291 O LYS A 16 44.029 14.991 -2.624 1.00 0.00 O ATOM 292 CB LYS A 16 46.152 12.469 -1.721 1.00 0.00 C ATOM 293 CG LYS A 16 47.164 13.443 -2.333 1.00 0.00 C ATOM 294 CD LYS A 16 48.352 12.658 -2.892 1.00 0.00 C ATOM 295 CE LYS A 16 49.433 13.634 -3.363 1.00 0.00 C ATOM 296 NZ LYS A 16 49.895 14.459 -2.211 1.00 0.00 N ATOM 0 H LYS A 16 44.436 11.430 -0.289 1.00 0.00 H new ATOM 0 HA LYS A 16 45.239 14.082 -0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.606 11.934 -0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.860 11.721 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.693 14.024 -3.126 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.505 14.152 -1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.755 11.994 -2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.028 12.029 -3.722 1.00 0.00 H new ATOM 0 HE2 LYS A 16 50.272 13.085 -3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.039 14.277 -4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.934 14.498 -2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.512 15.422 -2.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.561 14.033 -1.323 1.00 0.00 H new ATOM 310 N ILE A 17 43.637 12.869 -3.269 1.00 0.00 N ATOM 311 CA ILE A 17 42.884 13.258 -4.461 1.00 0.00 C ATOM 312 C ILE A 17 41.464 13.695 -4.076 1.00 0.00 C ATOM 313 O ILE A 17 40.554 13.700 -4.902 1.00 0.00 O ATOM 314 CB ILE A 17 42.835 12.074 -5.470 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.507 12.588 -6.885 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.785 11.034 -5.037 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.604 11.437 -7.891 1.00 0.00 C ATOM 0 H ILE A 17 43.727 11.862 -3.136 1.00 0.00 H new ATOM 0 HA ILE A 17 43.386 14.101 -4.935 1.00 0.00 H new ATOM 0 HB ILE A 17 43.816 11.598 -5.483 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.504 13.015 -6.903 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.198 13.384 -7.162 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.767 10.215 -5.756 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.042 10.646 -4.051 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.802 11.504 -4.997 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.371 11.806 -8.890 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.615 11.030 -7.881 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.895 10.655 -7.619 1.00 0.00 H new ATOM 329 N ILE A 18 41.285 14.063 -2.812 1.00 0.00 N ATOM 330 CA ILE A 18 39.977 14.497 -2.333 1.00 0.00 C ATOM 331 C ILE A 18 38.945 13.390 -2.536 1.00 0.00 C ATOM 332 O ILE A 18 38.434 13.199 -3.639 1.00 0.00 O ATOM 333 CB ILE A 18 39.504 15.762 -3.082 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.658 16.773 -3.144 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.310 16.387 -2.347 1.00 0.00 C ATOM 336 CD1 ILE A 18 40.199 18.051 -3.858 1.00 0.00 C ATOM 0 H ILE A 18 42.021 14.070 -2.106 1.00 0.00 H new ATOM 0 HA ILE A 18 40.073 14.725 -1.271 1.00 0.00 H new ATOM 0 HB ILE A 18 39.198 15.492 -4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.998 17.012 -2.136 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.506 16.337 -3.671 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.981 17.279 -2.880 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.492 15.668 -2.304 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.608 16.659 -1.334 1.00 0.00 H new ATOM 0 HD11 ILE A 18 41.024 18.762 -3.897 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.881 17.807 -4.872 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.365 18.493 -3.313 1.00 0.00 H new ATOM 348 N GLY A 19 38.645 12.664 -1.464 1.00 0.00 N ATOM 349 CA GLY A 19 37.679 11.584 -1.535 1.00 0.00 C ATOM 350 C GLY A 19 37.322 11.063 -0.158 1.00 0.00 C ATOM 351 O GLY A 19 36.774 11.792 0.668 1.00 0.00 O ATOM 0 H GLY A 19 39.057 12.806 -0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.777 11.934 -2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.084 10.772 -2.138 1.00 0.00 H new ATOM 355 N GLY A 20 37.640 9.798 0.096 1.00 0.00 N ATOM 356 CA GLY A 20 37.349 9.204 1.386 1.00 0.00 C ATOM 357 C GLY A 20 35.892 9.372 1.768 1.00 0.00 C ATOM 358 O GLY A 20 35.136 10.056 1.078 1.00 0.00 O ATOM 0 H GLY A 20 38.095 9.173 -0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.598 8.143 1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.980 9.663 2.148 1.00 0.00 H new ATOM 362 N ALA A 21 35.501 8.772 2.892 1.00 0.00 N ATOM 363 CA ALA A 21 34.129 8.895 3.376 1.00 0.00 C ATOM 364 C ALA A 21 33.814 10.363 3.641 1.00 0.00 C ATOM 365 O ALA A 21 32.699 10.708 4.031 1.00 0.00 O ATOM 366 CB ALA A 21 33.954 8.085 4.651 1.00 0.00 C ATOM 0 H ALA A 21 36.109 8.201 3.479 1.00 0.00 H new ATOM 0 HA ALA A 21 33.443 8.511 2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.928 8.182 5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.170 7.036 4.448 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.638 8.456 5.414 1.00 0.00 H new ATOM 372 N ALA A 22 34.832 11.205 3.420 1.00 0.00 N ATOM 373 CA ALA A 22 34.760 12.655 3.609 1.00 0.00 C ATOM 374 C ALA A 22 35.399 13.032 4.932 1.00 0.00 C ATOM 375 O ALA A 22 34.716 13.258 5.931 1.00 0.00 O ATOM 376 CB ALA A 22 33.329 13.190 3.525 1.00 0.00 C ATOM 0 H ALA A 22 35.747 10.888 3.098 1.00 0.00 H new ATOM 0 HA ALA A 22 35.312 13.120 2.792 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.335 14.270 3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.911 12.960 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.720 12.722 4.298 1.00 0.00 H new ATOM 382 N LEU A 23 36.727 13.081 4.926 1.00 0.00 N ATOM 383 CA LEU A 23 37.489 13.410 6.122 1.00 0.00 C ATOM 384 C LEU A 23 36.947 12.638 7.316 1.00 0.00 C ATOM 385 O LEU A 23 36.679 13.196 8.380 1.00 0.00 O ATOM 386 CB LEU A 23 37.443 14.918 6.400 1.00 0.00 C ATOM 387 CG LEU A 23 37.678 15.704 5.103 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.554 17.202 5.395 1.00 0.00 C ATOM 389 CD2 LEU A 23 39.081 15.402 4.554 1.00 0.00 C ATOM 0 H LEU A 23 37.299 12.896 4.102 1.00 0.00 H new ATOM 0 HA LEU A 23 38.528 13.125 5.957 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.477 15.187 6.827 1.00 0.00 H new ATOM 0 HB3 LEU A 23 38.202 15.183 7.137 1.00 0.00 H new ATOM 0 HG LEU A 23 36.936 15.409 4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.720 17.767 4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.556 17.417 5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 23 38.297 17.491 6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 23 39.240 15.964 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 23 39.830 15.693 5.290 1.00 0.00 H new ATOM 0 HD23 LEU A 23 39.169 14.335 4.348 1.00 0.00 H new ATOM 401 N ASP A 24 36.786 11.346 7.100 1.00 0.00 N ATOM 402 CA ASP A 24 36.269 10.442 8.109 1.00 0.00 C ATOM 403 C ASP A 24 36.696 9.035 7.733 1.00 0.00 C ATOM 404 O ASP A 24 36.328 8.050 8.375 1.00 0.00 O ATOM 405 CB ASP A 24 34.744 10.537 8.129 1.00 0.00 C ATOM 406 CG ASP A 24 34.316 11.834 8.820 1.00 0.00 C ATOM 407 OD1 ASP A 24 33.689 12.652 8.167 1.00 0.00 O ATOM 408 OD2 ASP A 24 34.623 11.987 9.991 1.00 0.00 O ATOM 0 H ASP A 24 37.012 10.892 6.215 1.00 0.00 H new ATOM 0 HA ASP A 24 36.651 10.698 9.097 1.00 0.00 H new ATOM 0 HB2 ASP A 24 34.355 10.511 7.111 1.00 0.00 H new ATOM 0 HB3 ASP A 24 34.324 9.679 8.653 1.00 0.00 H new ATOM 413 N HIS A 25 37.468 8.973 6.657 1.00 0.00 N ATOM 414 CA HIS A 25 37.966 7.718 6.122 1.00 0.00 C ATOM 415 C HIS A 25 39.152 7.206 6.942 1.00 0.00 C ATOM 416 O HIS A 25 39.037 6.213 7.661 1.00 0.00 O ATOM 417 CB HIS A 25 38.381 7.955 4.659 1.00 0.00 C ATOM 418 CG HIS A 25 38.365 6.657 3.892 1.00 0.00 C ATOM 419 ND1 HIS A 25 37.222 6.180 3.270 1.00 0.00 N ATOM 420 CD2 HIS A 25 39.345 5.729 3.640 1.00 0.00 C ATOM 421 CE1 HIS A 25 37.539 5.014 2.678 1.00 0.00 C ATOM 422 NE2 HIS A 25 38.820 4.692 2.872 1.00 0.00 N ATOM 0 H HIS A 25 37.766 9.794 6.131 1.00 0.00 H new ATOM 0 HA HIS A 25 37.186 6.958 6.173 1.00 0.00 H new ATOM 0 HB2 HIS A 25 37.702 8.669 4.193 1.00 0.00 H new ATOM 0 HB3 HIS A 25 39.378 8.394 4.624 1.00 0.00 H new ATOM 0 HD2 HIS A 25 40.367 5.793 3.984 1.00 0.00 H new ATOM 0 HE1 HIS A 25 36.842 4.412 2.114 1.00 0.00 H new ATOM 0 HE2 HIS A 25 39.309 3.864 2.531 1.00 0.00 H new ATOM 430 N LEU A 26 40.287 7.886 6.825 1.00 0.00 N ATOM 431 CA LEU A 26 41.486 7.488 7.556 1.00 0.00 C ATOM 432 C LEU A 26 41.786 6.010 7.308 1.00 0.00 C ATOM 433 O LEU A 26 41.290 5.137 8.020 1.00 0.00 O ATOM 434 CB LEU A 26 41.289 7.736 9.061 1.00 0.00 C ATOM 435 CG LEU A 26 41.442 9.231 9.377 1.00 0.00 C ATOM 436 CD1 LEU A 26 40.476 10.055 8.513 1.00 0.00 C ATOM 437 CD2 LEU A 26 41.135 9.464 10.860 1.00 0.00 C ATOM 0 H LEU A 26 40.403 8.710 6.235 1.00 0.00 H new ATOM 0 HA LEU A 26 42.328 8.084 7.203 1.00 0.00 H new ATOM 0 HB2 LEU A 26 40.301 7.391 9.367 1.00 0.00 H new ATOM 0 HB3 LEU A 26 42.018 7.160 9.630 1.00 0.00 H new ATOM 0 HG LEU A 26 42.463 9.544 9.158 1.00 0.00 H new ATOM 0 HD11 LEU A 26 40.593 11.114 8.745 1.00 0.00 H new ATOM 0 HD12 LEU A 26 40.698 9.888 7.459 1.00 0.00 H new ATOM 0 HD13 LEU A 26 39.451 9.749 8.721 1.00 0.00 H new ATOM 0 HD21 LEU A 26 41.242 10.524 11.092 1.00 0.00 H new ATOM 0 HD22 LEU A 26 40.115 9.147 11.075 1.00 0.00 H new ATOM 0 HD23 LEU A 26 41.830 8.887 11.470 1.00 0.00 H new TER 449 LEU A 26