USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ -136:sc= 0.0232 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= -0.1 (180deg=-0.658) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 56.429 -3.070 1.954 1.00 0.00 N ATOM 2 CA GLY A 1 56.179 -1.788 1.323 1.00 0.00 C ATOM 3 C GLY A 1 56.997 -0.677 1.951 1.00 0.00 C ATOM 4 O GLY A 1 58.123 -0.900 2.396 1.00 0.00 O ATOM 0 H1 GLY A 1 56.532 -3.802 1.223 1.00 0.00 H new ATOM 0 H2 GLY A 1 57.302 -3.016 2.516 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.632 -3.312 2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.414 -1.855 0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.119 -1.546 1.401 1.00 0.00 H new ATOM 10 N ARG A 2 56.425 0.523 1.987 1.00 0.00 N ATOM 11 CA ARG A 2 57.108 1.676 2.566 1.00 0.00 C ATOM 12 C ARG A 2 58.408 1.965 1.821 1.00 0.00 C ATOM 13 O ARG A 2 59.190 1.058 1.536 1.00 0.00 O ATOM 14 CB ARG A 2 57.407 1.428 4.046 1.00 0.00 C ATOM 15 CG ARG A 2 56.159 0.875 4.738 1.00 0.00 C ATOM 16 CD ARG A 2 56.449 0.671 6.226 1.00 0.00 C ATOM 17 NE ARG A 2 55.328 -0.087 6.849 1.00 0.00 N ATOM 18 CZ ARG A 2 55.376 -0.398 8.116 1.00 0.00 C ATOM 19 NH1 ARG A 2 55.026 0.478 9.017 1.00 0.00 N ATOM 20 NH2 ARG A 2 55.773 -1.587 8.481 1.00 0.00 N ATOM 0 H ARG A 2 55.493 0.722 1.623 1.00 0.00 H new ATOM 0 HA ARG A 2 56.451 2.541 2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.233 0.724 4.147 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.719 2.356 4.525 1.00 0.00 H new ATOM 0 HG2 ARG A 2 55.324 1.564 4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 2 55.865 -0.070 4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 2 57.385 0.128 6.354 1.00 0.00 H new ATOM 0 HD3 ARG A 2 56.569 1.635 6.720 1.00 0.00 H new ATOM 0 HE ARG A 2 54.523 -0.363 6.286 1.00 0.00 H new ATOM 0 HH11 ARG A 2 54.715 1.406 8.732 1.00 0.00 H new ATOM 0 HH12 ARG A 2 55.064 0.234 10.007 1.00 0.00 H new ATOM 0 HH21 ARG A 2 56.045 -2.272 7.776 1.00 0.00 H new ATOM 0 HH22 ARG A 2 55.811 -1.831 9.471 1.00 0.00 H new ATOM 34 N ARG A 3 58.631 3.237 1.512 1.00 0.00 N ATOM 35 CA ARG A 3 59.837 3.644 0.802 1.00 0.00 C ATOM 36 C ARG A 3 59.939 5.164 0.767 1.00 0.00 C ATOM 37 O ARG A 3 60.974 5.737 1.107 1.00 0.00 O ATOM 38 CB ARG A 3 59.815 3.096 -0.626 1.00 0.00 C ATOM 39 CG ARG A 3 61.132 3.438 -1.326 1.00 0.00 C ATOM 40 CD ARG A 3 61.195 2.719 -2.674 1.00 0.00 C ATOM 41 NE ARG A 3 60.093 3.207 -3.550 1.00 0.00 N ATOM 42 CZ ARG A 3 59.881 2.644 -4.708 1.00 0.00 C ATOM 43 NH1 ARG A 3 58.785 1.965 -4.913 1.00 0.00 N ATOM 44 NH2 ARG A 3 60.764 2.760 -5.661 1.00 0.00 N ATOM 0 H ARG A 3 57.995 4.001 1.741 1.00 0.00 H new ATOM 0 HA ARG A 3 60.703 3.241 1.327 1.00 0.00 H new ATOM 0 HB2 ARG A 3 59.670 2.016 -0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.977 3.522 -1.177 1.00 0.00 H new ATOM 0 HG2 ARG A 3 61.209 4.515 -1.473 1.00 0.00 H new ATOM 0 HG3 ARG A 3 61.975 3.140 -0.703 1.00 0.00 H new ATOM 0 HD2 ARG A 3 62.159 2.900 -3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 3 61.108 1.642 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 3 59.504 3.982 -3.244 1.00 0.00 H new ATOM 0 HH11 ARG A 3 58.094 1.875 -4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 3 58.619 1.525 -5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 3 61.620 3.291 -5.501 1.00 0.00 H new ATOM 0 HH22 ARG A 3 60.598 2.320 -6.566 1.00 0.00 H new ATOM 58 N LYS A 4 58.851 5.813 0.355 1.00 0.00 N ATOM 59 CA LYS A 4 58.808 7.275 0.279 1.00 0.00 C ATOM 60 C LYS A 4 58.237 7.853 1.569 1.00 0.00 C ATOM 61 O LYS A 4 57.665 8.943 1.572 1.00 0.00 O ATOM 62 CB LYS A 4 57.935 7.706 -0.902 1.00 0.00 C ATOM 63 CG LYS A 4 58.442 7.038 -2.181 1.00 0.00 C ATOM 64 CD LYS A 4 57.716 7.631 -3.390 1.00 0.00 C ATOM 65 CE LYS A 4 58.177 6.918 -4.663 1.00 0.00 C ATOM 66 NZ LYS A 4 59.649 7.088 -4.821 1.00 0.00 N ATOM 0 H LYS A 4 57.988 5.351 0.069 1.00 0.00 H new ATOM 0 HA LYS A 4 59.822 7.649 0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.897 7.428 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.961 8.790 -1.010 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.517 7.187 -2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.273 5.962 -2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.638 7.522 -3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.922 8.699 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.926 5.859 -4.611 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.658 7.326 -5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.914 6.916 -5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.917 8.057 -4.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 60.145 6.410 -4.208 1.00 0.00 H new ATOM 80 N ARG A 5 58.394 7.112 2.661 1.00 0.00 N ATOM 81 CA ARG A 5 57.887 7.557 3.955 1.00 0.00 C ATOM 82 C ARG A 5 56.403 7.900 3.849 1.00 0.00 C ATOM 83 O ARG A 5 55.994 9.025 4.137 1.00 0.00 O ATOM 84 CB ARG A 5 58.674 8.786 4.434 1.00 0.00 C ATOM 85 CG ARG A 5 60.072 8.364 4.908 1.00 0.00 C ATOM 86 CD ARG A 5 60.840 7.681 3.766 1.00 0.00 C ATOM 87 NE ARG A 5 62.302 7.746 4.048 1.00 0.00 N ATOM 88 CZ ARG A 5 63.155 7.272 3.182 1.00 0.00 C ATOM 89 NH1 ARG A 5 64.214 6.630 3.593 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.950 7.441 1.904 1.00 0.00 N ATOM 0 H ARG A 5 58.865 6.207 2.677 1.00 0.00 H new ATOM 0 HA ARG A 5 58.013 6.750 4.677 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.759 9.511 3.625 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.138 9.277 5.247 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.624 9.237 5.255 1.00 0.00 H new ATOM 0 HG3 ARG A 5 59.986 7.684 5.755 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.523 6.643 3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.618 8.172 2.819 1.00 0.00 H new ATOM 0 HE ARG A 5 62.636 8.161 4.918 1.00 0.00 H new ATOM 0 HH11 ARG A 5 64.375 6.499 4.592 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.881 6.260 2.916 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.123 7.944 1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.617 7.070 1.227 1.00 0.00 H new ATOM 104 N LYS A 6 55.603 6.925 3.431 1.00 0.00 N ATOM 105 CA LYS A 6 54.168 7.135 3.287 1.00 0.00 C ATOM 106 C LYS A 6 53.894 8.378 2.447 1.00 0.00 C ATOM 107 O LYS A 6 53.592 9.447 2.979 1.00 0.00 O ATOM 108 CB LYS A 6 53.521 7.293 4.665 1.00 0.00 C ATOM 109 CG LYS A 6 53.857 6.075 5.529 1.00 0.00 C ATOM 110 CD LYS A 6 53.219 6.237 6.910 1.00 0.00 C ATOM 111 CE LYS A 6 53.677 5.095 7.820 1.00 0.00 C ATOM 112 NZ LYS A 6 53.170 5.328 9.202 1.00 0.00 N ATOM 0 H LYS A 6 55.922 5.987 3.187 1.00 0.00 H new ATOM 0 HA LYS A 6 53.740 6.268 2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 6 53.880 8.203 5.145 1.00 0.00 H new ATOM 0 HB3 LYS A 6 52.440 7.392 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.491 5.166 5.052 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.938 5.972 5.626 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.501 7.197 7.343 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.132 6.234 6.823 1.00 0.00 H new ATOM 0 HE2 LYS A 6 53.307 4.143 7.441 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.765 5.034 7.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 53.481 4.552 9.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 53.544 6.229 9.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 52.131 5.365 9.189 1.00 0.00 H new ATOM 126 N TRP A 7 54.003 8.227 1.131 1.00 0.00 N ATOM 127 CA TRP A 7 53.769 9.338 0.213 1.00 0.00 C ATOM 128 C TRP A 7 53.481 8.810 -1.187 1.00 0.00 C ATOM 129 O TRP A 7 53.364 9.576 -2.143 1.00 0.00 O ATOM 130 CB TRP A 7 54.994 10.253 0.176 1.00 0.00 C ATOM 131 CG TRP A 7 54.683 11.476 -0.626 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.091 12.593 -0.140 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.934 11.726 -2.039 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.962 13.516 -1.164 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.465 13.033 -2.355 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.519 10.953 -3.075 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.572 13.558 -3.655 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.629 11.478 -4.385 1.00 0.00 C ATOM 139 CH2 TRP A 7 55.157 12.779 -4.672 1.00 0.00 C ATOM 0 H TRP A 7 54.251 7.348 0.676 1.00 0.00 H new ATOM 0 HA TRP A 7 52.907 9.906 0.564 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.281 10.534 1.189 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.842 9.725 -0.261 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.771 12.740 0.881 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.546 14.440 -1.052 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.882 9.958 -2.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.208 14.551 -3.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 56.075 10.882 -5.168 1.00 0.00 H new ATOM 0 HH2 TRP A 7 55.245 13.176 -5.672 1.00 0.00 H new ATOM 150 N LEU A 8 53.364 7.487 -1.294 1.00 0.00 N ATOM 151 CA LEU A 8 53.084 6.841 -2.577 1.00 0.00 C ATOM 152 C LEU A 8 51.573 6.857 -2.845 1.00 0.00 C ATOM 153 O LEU A 8 51.054 6.028 -3.591 1.00 0.00 O ATOM 154 CB LEU A 8 53.641 5.380 -2.592 1.00 0.00 C ATOM 155 CG LEU A 8 53.904 4.861 -1.167 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.586 4.749 -0.384 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.555 3.476 -1.256 1.00 0.00 C ATOM 0 H LEU A 8 53.458 6.842 -0.510 1.00 0.00 H new ATOM 0 HA LEU A 8 53.585 7.394 -3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.930 4.724 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.566 5.348 -3.168 1.00 0.00 H new ATOM 0 HG LEU A 8 54.563 5.558 -0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.790 4.381 0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.115 5.730 -0.322 1.00 0.00 H new ATOM 0 HD13 LEU A 8 51.917 4.057 -0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.746 3.098 -0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.886 2.793 -1.779 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.496 3.551 -1.800 1.00 0.00 H new ATOM 169 N ARG A 9 50.880 7.815 -2.229 1.00 0.00 N ATOM 170 CA ARG A 9 49.438 7.950 -2.403 1.00 0.00 C ATOM 171 C ARG A 9 48.720 6.678 -1.978 1.00 0.00 C ATOM 172 O ARG A 9 47.742 6.269 -2.604 1.00 0.00 O ATOM 173 CB ARG A 9 49.096 8.275 -3.867 1.00 0.00 C ATOM 174 CG ARG A 9 49.804 9.578 -4.314 1.00 0.00 C ATOM 175 CD ARG A 9 48.944 10.804 -3.972 1.00 0.00 C ATOM 176 NE ARG A 9 49.788 12.031 -4.027 1.00 0.00 N ATOM 177 CZ ARG A 9 50.420 12.341 -5.127 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.747 12.698 -6.186 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.723 12.293 -5.165 1.00 0.00 N ATOM 0 H ARG A 9 51.296 8.507 -1.606 1.00 0.00 H new ATOM 0 HA ARG A 9 49.101 8.771 -1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.402 7.449 -4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.017 8.384 -3.979 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.774 9.659 -3.823 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.992 9.547 -5.387 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.115 10.888 -4.674 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.510 10.692 -2.978 1.00 0.00 H new ATOM 0 HE ARG A 9 49.872 12.629 -3.205 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.728 12.735 -6.154 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.240 12.940 -7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.247 12.013 -4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.217 12.535 -6.024 1.00 0.00 H new ATOM 193 N ARG A 10 49.191 6.066 -0.893 1.00 0.00 N ATOM 194 CA ARG A 10 48.558 4.854 -0.386 1.00 0.00 C ATOM 195 C ARG A 10 47.063 5.119 -0.207 1.00 0.00 C ATOM 196 O ARG A 10 46.282 4.981 -1.147 1.00 0.00 O ATOM 197 CB ARG A 10 49.201 4.439 0.956 1.00 0.00 C ATOM 198 CG ARG A 10 49.658 5.688 1.735 1.00 0.00 C ATOM 199 CD ARG A 10 49.838 5.342 3.217 1.00 0.00 C ATOM 200 NE ARG A 10 50.685 4.121 3.343 1.00 0.00 N ATOM 201 CZ ARG A 10 50.854 3.562 4.511 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.156 4.294 5.547 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.718 2.271 4.641 1.00 0.00 N ATOM 0 H ARG A 10 49.997 6.385 -0.356 1.00 0.00 H new ATOM 0 HA ARG A 10 48.700 4.038 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.485 3.872 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.053 3.784 0.773 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.596 6.061 1.323 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.922 6.485 1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.303 6.176 3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.867 5.174 3.683 1.00 0.00 H new ATOM 0 HE ARG A 10 51.132 3.723 2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.260 5.304 5.445 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.288 3.857 6.459 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.480 1.699 3.831 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.850 1.834 5.553 1.00 0.00 H new ATOM 217 N ILE A 11 46.678 5.528 0.998 1.00 0.00 N ATOM 218 CA ILE A 11 45.285 5.843 1.280 1.00 0.00 C ATOM 219 C ILE A 11 44.971 7.250 0.777 1.00 0.00 C ATOM 220 O ILE A 11 43.808 7.627 0.637 1.00 0.00 O ATOM 221 CB ILE A 11 45.002 5.771 2.795 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.503 6.007 3.050 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.835 6.834 3.523 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.151 5.663 4.502 1.00 0.00 C ATOM 0 H ILE A 11 47.309 5.648 1.790 1.00 0.00 H new ATOM 0 HA ILE A 11 44.655 5.113 0.771 1.00 0.00 H new ATOM 0 HB ILE A 11 45.275 4.786 3.172 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.251 7.047 2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.910 5.395 2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.635 6.783 4.593 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.895 6.652 3.343 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.568 7.823 3.151 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.088 5.834 4.669 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.384 4.616 4.695 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.730 6.294 5.176 1.00 0.00 H new ATOM 236 N GLY A 12 46.022 8.022 0.491 1.00 0.00 N ATOM 237 CA GLY A 12 45.844 9.374 -0.005 1.00 0.00 C ATOM 238 C GLY A 12 45.014 9.392 -1.267 1.00 0.00 C ATOM 239 O GLY A 12 44.160 10.258 -1.453 1.00 0.00 O ATOM 0 H GLY A 12 46.994 7.731 0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.361 9.983 0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.818 9.823 -0.201 1.00 0.00 H new ATOM 243 N LYS A 13 45.251 8.414 -2.128 1.00 0.00 N ATOM 244 CA LYS A 13 44.501 8.304 -3.371 1.00 0.00 C ATOM 245 C LYS A 13 43.002 8.355 -3.078 1.00 0.00 C ATOM 246 O LYS A 13 42.183 8.510 -3.983 1.00 0.00 O ATOM 247 CB LYS A 13 44.852 6.981 -4.057 1.00 0.00 C ATOM 248 CG LYS A 13 44.029 6.816 -5.338 1.00 0.00 C ATOM 249 CD LYS A 13 44.611 5.675 -6.183 1.00 0.00 C ATOM 250 CE LYS A 13 44.676 4.384 -5.353 1.00 0.00 C ATOM 251 NZ LYS A 13 44.801 3.215 -6.269 1.00 0.00 N ATOM 0 H LYS A 13 45.954 7.688 -1.990 1.00 0.00 H new ATOM 0 HA LYS A 13 44.761 9.134 -4.028 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.916 6.956 -4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.657 6.149 -3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.989 6.603 -5.089 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.037 7.745 -5.909 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.995 5.517 -7.068 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.608 5.943 -6.532 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.526 4.419 -4.671 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.780 4.286 -4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.845 2.339 -5.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.977 3.180 -6.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.668 3.309 -6.835 1.00 0.00 H new ATOM 265 N GLY A 14 42.653 8.219 -1.794 1.00 0.00 N ATOM 266 CA GLY A 14 41.260 8.240 -1.361 1.00 0.00 C ATOM 267 C GLY A 14 40.883 9.531 -0.654 1.00 0.00 C ATOM 268 O GLY A 14 39.795 10.063 -0.877 1.00 0.00 O ATOM 0 H GLY A 14 43.324 8.093 -1.036 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.613 8.103 -2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.079 7.399 -0.692 1.00 0.00 H new ATOM 272 N VAL A 15 41.772 10.041 0.212 1.00 0.00 N ATOM 273 CA VAL A 15 41.491 11.280 0.957 1.00 0.00 C ATOM 274 C VAL A 15 42.254 12.464 0.360 1.00 0.00 C ATOM 275 O VAL A 15 41.731 13.578 0.294 1.00 0.00 O ATOM 276 CB VAL A 15 41.870 11.120 2.451 1.00 0.00 C ATOM 277 CG1 VAL A 15 43.313 10.630 2.580 1.00 0.00 C ATOM 278 CG2 VAL A 15 41.715 12.460 3.181 1.00 0.00 C ATOM 0 H VAL A 15 42.680 9.622 0.413 1.00 0.00 H new ATOM 0 HA VAL A 15 40.421 11.475 0.879 1.00 0.00 H new ATOM 0 HB VAL A 15 41.202 10.386 2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.568 10.521 3.634 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.416 9.667 2.081 1.00 0.00 H new ATOM 0 HG13 VAL A 15 43.985 11.352 2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 15 41.984 12.336 4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.370 13.201 2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 15 40.681 12.796 3.109 1.00 0.00 H new ATOM 288 N LYS A 16 43.486 12.227 -0.072 1.00 0.00 N ATOM 289 CA LYS A 16 44.295 13.293 -0.657 1.00 0.00 C ATOM 290 C LYS A 16 43.592 13.876 -1.884 1.00 0.00 C ATOM 291 O LYS A 16 43.263 15.061 -1.913 1.00 0.00 O ATOM 292 CB LYS A 16 45.683 12.744 -1.040 1.00 0.00 C ATOM 293 CG LYS A 16 46.732 13.871 -1.063 1.00 0.00 C ATOM 294 CD LYS A 16 46.380 14.911 -2.138 1.00 0.00 C ATOM 295 CE LYS A 16 47.615 15.755 -2.468 1.00 0.00 C ATOM 296 NZ LYS A 16 47.225 16.882 -3.362 1.00 0.00 N ATOM 0 H LYS A 16 43.945 11.317 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 16 44.422 14.089 0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.984 11.976 -0.328 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.633 12.268 -2.019 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.780 14.351 -0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.719 13.453 -1.262 1.00 0.00 H new ATOM 0 HD2 LYS A 16 46.019 14.411 -3.037 1.00 0.00 H new ATOM 0 HD3 LYS A 16 45.573 15.553 -1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.059 16.142 -1.551 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.371 15.138 -2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.064 17.454 -3.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 46.820 16.503 -4.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 46.518 17.476 -2.883 1.00 0.00 H new ATOM 310 N ILE A 17 43.365 13.040 -2.894 1.00 0.00 N ATOM 311 CA ILE A 17 42.700 13.500 -4.110 1.00 0.00 C ATOM 312 C ILE A 17 41.395 14.214 -3.765 1.00 0.00 C ATOM 313 O ILE A 17 41.018 15.162 -4.447 1.00 0.00 O ATOM 314 CB ILE A 17 42.394 12.326 -5.063 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.870 12.881 -6.395 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.344 11.402 -4.437 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.675 11.743 -7.404 1.00 0.00 C ATOM 0 H ILE A 17 43.627 12.054 -2.896 1.00 0.00 H new ATOM 0 HA ILE A 17 43.378 14.191 -4.611 1.00 0.00 H new ATOM 0 HB ILE A 17 43.305 11.754 -5.238 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.925 13.400 -6.234 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.572 13.613 -6.793 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.134 10.576 -5.117 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.722 11.008 -3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.428 11.963 -4.255 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.303 12.150 -8.344 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.628 11.243 -7.577 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.955 11.026 -7.009 1.00 0.00 H new ATOM 329 N ILE A 18 40.738 13.724 -2.699 1.00 0.00 N ATOM 330 CA ILE A 18 39.457 14.253 -2.178 1.00 0.00 C ATOM 331 C ILE A 18 38.430 13.129 -2.073 1.00 0.00 C ATOM 332 O ILE A 18 37.914 12.646 -3.081 1.00 0.00 O ATOM 333 CB ILE A 18 38.834 15.400 -3.021 1.00 0.00 C ATOM 334 CG1 ILE A 18 37.629 15.978 -2.254 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.374 14.882 -4.412 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.077 17.191 -3.005 1.00 0.00 C ATOM 0 H ILE A 18 41.088 12.931 -2.161 1.00 0.00 H new ATOM 0 HA ILE A 18 39.704 14.673 -1.203 1.00 0.00 H new ATOM 0 HB ILE A 18 39.585 16.173 -3.182 1.00 0.00 H new ATOM 0 HG12 ILE A 18 36.854 15.219 -2.149 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.931 16.267 -1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.942 15.705 -4.982 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.231 14.478 -4.951 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.626 14.100 -4.280 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.225 17.599 -2.461 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.853 17.952 -3.087 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.759 16.888 -4.003 1.00 0.00 H new ATOM 348 N GLY A 19 38.137 12.716 -0.839 1.00 0.00 N ATOM 349 CA GLY A 19 37.169 11.652 -0.597 1.00 0.00 C ATOM 350 C GLY A 19 35.772 12.202 -0.384 1.00 0.00 C ATOM 351 O GLY A 19 35.246 12.171 0.728 1.00 0.00 O ATOM 0 H GLY A 19 38.557 13.103 0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.164 10.965 -1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.471 11.077 0.279 1.00 0.00 H new ATOM 355 N GLY A 20 35.171 12.712 -1.454 1.00 0.00 N ATOM 356 CA GLY A 20 33.833 13.271 -1.374 1.00 0.00 C ATOM 357 C GLY A 20 32.878 12.374 -0.609 1.00 0.00 C ATOM 358 O GLY A 20 32.043 12.854 0.158 1.00 0.00 O ATOM 0 H GLY A 20 35.591 12.748 -2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.878 14.247 -0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.448 13.432 -2.381 1.00 0.00 H new ATOM 362 N ALA A 21 33.000 11.067 -0.818 1.00 0.00 N ATOM 363 CA ALA A 21 32.135 10.108 -0.137 1.00 0.00 C ATOM 364 C ALA A 21 32.089 10.397 1.360 1.00 0.00 C ATOM 365 O ALA A 21 31.016 10.587 1.933 1.00 0.00 O ATOM 366 CB ALA A 21 32.641 8.694 -0.376 1.00 0.00 C ATOM 0 H ALA A 21 33.684 10.649 -1.449 1.00 0.00 H new ATOM 0 HA ALA A 21 31.127 10.202 -0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 21 31.991 7.984 0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.640 8.483 -1.445 1.00 0.00 H new ATOM 0 HB3 ALA A 21 33.656 8.600 0.011 1.00 0.00 H new ATOM 372 N ALA A 22 33.260 10.433 1.987 1.00 0.00 N ATOM 373 CA ALA A 22 33.340 10.704 3.417 1.00 0.00 C ATOM 374 C ALA A 22 32.952 12.150 3.704 1.00 0.00 C ATOM 375 O ALA A 22 32.116 12.419 4.568 1.00 0.00 O ATOM 376 CB ALA A 22 34.753 10.438 3.914 1.00 0.00 C ATOM 0 H ALA A 22 34.160 10.279 1.532 1.00 0.00 H new ATOM 0 HA ALA A 22 32.646 10.045 3.939 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.807 10.642 4.983 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.013 9.396 3.730 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.453 11.085 3.385 1.00 0.00 H new ATOM 382 N LEU A 23 33.563 13.077 2.972 1.00 0.00 N ATOM 383 CA LEU A 23 33.273 14.497 3.153 1.00 0.00 C ATOM 384 C LEU A 23 31.937 14.855 2.505 1.00 0.00 C ATOM 385 O LEU A 23 31.892 15.583 1.513 1.00 0.00 O ATOM 386 CB LEU A 23 34.395 15.342 2.534 1.00 0.00 C ATOM 387 CG LEU A 23 35.759 14.733 2.880 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.868 15.641 2.343 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.900 14.595 4.404 1.00 0.00 C ATOM 0 H LEU A 23 34.257 12.873 2.253 1.00 0.00 H new ATOM 0 HA LEU A 23 33.211 14.707 4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.272 15.389 1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.339 16.365 2.906 1.00 0.00 H new ATOM 0 HG LEU A 23 35.839 13.746 2.425 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.840 15.212 2.587 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.772 15.731 1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.783 16.628 2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.871 14.162 4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.818 15.578 4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 23 35.111 13.947 4.785 1.00 0.00 H new ATOM 401 N ASP A 24 30.854 14.338 3.073 1.00 0.00 N ATOM 402 CA ASP A 24 29.522 14.607 2.545 1.00 0.00 C ATOM 403 C ASP A 24 28.454 14.071 3.494 1.00 0.00 C ATOM 404 O ASP A 24 27.315 14.539 3.491 1.00 0.00 O ATOM 405 CB ASP A 24 29.361 13.954 1.171 1.00 0.00 C ATOM 406 CG ASP A 24 27.970 14.262 0.616 1.00 0.00 C ATOM 407 OD1 ASP A 24 27.366 15.216 1.081 1.00 0.00 O ATOM 408 OD2 ASP A 24 27.531 13.542 -0.265 1.00 0.00 O ATOM 0 H ASP A 24 30.871 13.734 3.894 1.00 0.00 H new ATOM 0 HA ASP A 24 29.400 15.686 2.449 1.00 0.00 H new ATOM 0 HB2 ASP A 24 30.126 14.325 0.489 1.00 0.00 H new ATOM 0 HB3 ASP A 24 29.501 12.876 1.251 1.00 0.00 H new ATOM 413 N HIS A 25 28.832 13.088 4.304 1.00 0.00 N ATOM 414 CA HIS A 25 27.901 12.494 5.257 1.00 0.00 C ATOM 415 C HIS A 25 27.641 13.445 6.420 1.00 0.00 C ATOM 416 O HIS A 25 26.523 13.532 6.927 1.00 0.00 O ATOM 417 CB HIS A 25 28.468 11.177 5.789 1.00 0.00 C ATOM 418 CG HIS A 25 27.478 10.547 6.730 1.00 0.00 C ATOM 419 ND1 HIS A 25 27.838 10.102 7.993 1.00 0.00 N ATOM 420 CD2 HIS A 25 26.137 10.280 6.606 1.00 0.00 C ATOM 421 CE1 HIS A 25 26.737 9.596 8.573 1.00 0.00 C ATOM 422 NE2 HIS A 25 25.671 9.679 7.771 1.00 0.00 N ATOM 0 H HIS A 25 29.770 12.688 4.320 1.00 0.00 H new ATOM 0 HA HIS A 25 26.959 12.303 4.743 1.00 0.00 H new ATOM 0 HB2 HIS A 25 28.681 10.500 4.962 1.00 0.00 H new ATOM 0 HB3 HIS A 25 29.412 11.357 6.304 1.00 0.00 H new ATOM 0 HD2 HIS A 25 25.536 10.503 5.737 1.00 0.00 H new ATOM 0 HE1 HIS A 25 26.716 9.173 9.567 1.00 0.00 H new ATOM 0 HE2 HIS A 25 24.720 9.368 7.970 1.00 0.00 H new ATOM 430 N LEU A 26 28.682 14.159 6.837 1.00 0.00 N ATOM 431 CA LEU A 26 28.555 15.104 7.941 1.00 0.00 C ATOM 432 C LEU A 26 27.953 14.417 9.165 1.00 0.00 C ATOM 433 O LEU A 26 28.490 14.510 10.268 1.00 0.00 O ATOM 434 CB LEU A 26 27.673 16.287 7.519 1.00 0.00 C ATOM 435 CG LEU A 26 28.035 16.726 6.096 1.00 0.00 C ATOM 436 CD1 LEU A 26 27.217 17.968 5.729 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.533 17.055 6.014 1.00 0.00 C ATOM 0 H LEU A 26 29.616 14.102 6.431 1.00 0.00 H new ATOM 0 HA LEU A 26 29.548 15.472 8.200 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.622 16.003 7.565 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.809 17.118 8.211 1.00 0.00 H new ATOM 0 HG LEU A 26 27.810 15.918 5.400 1.00 0.00 H new ATOM 0 HD11 LEU A 26 27.471 18.285 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 26 26.154 17.732 5.780 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.443 18.773 6.429 1.00 0.00 H new ATOM 0 HD21 LEU A 26 29.782 17.366 4.999 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.767 17.862 6.709 1.00 0.00 H new ATOM 0 HD23 LEU A 26 30.115 16.171 6.276 1.00 0.00 H new TER 449 LEU A 26