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+ 173:sc= -0.0458 (180deg=-0.204) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -159:sc= -0.188 (180deg=-0.901) USER MOD Single : A 13 LYS NZ :NH3+ 152:sc= -1.09 (180deg=-1.77) USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= -0.699 (180deg=-1.35) USER MOD Single : A 25 HIS : no HD1:sc= -0.601 K(o=-0.6,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 59.620 0.488 -1.971 1.00 0.00 N ATOM 2 CA GLY A 1 58.814 1.087 -3.020 1.00 0.00 C ATOM 3 C GLY A 1 58.529 2.550 -2.748 1.00 0.00 C ATOM 4 O GLY A 1 57.598 3.126 -3.313 1.00 0.00 O ATOM 0 H1 GLY A 1 59.693 -0.537 -2.132 1.00 0.00 H new ATOM 0 H2 GLY A 1 60.571 0.909 -1.981 1.00 0.00 H new ATOM 0 H3 GLY A 1 59.174 0.662 -1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 1 59.330 0.989 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.873 0.544 -3.109 1.00 0.00 H new ATOM 10 N ARG A 2 59.333 3.153 -1.879 1.00 0.00 N ATOM 11 CA ARG A 2 59.156 4.560 -1.539 1.00 0.00 C ATOM 12 C ARG A 2 59.499 5.447 -2.732 1.00 0.00 C ATOM 13 O ARG A 2 60.625 5.931 -2.856 1.00 0.00 O ATOM 14 CB ARG A 2 60.049 4.927 -0.352 1.00 0.00 C ATOM 15 CG ARG A 2 59.561 4.194 0.900 1.00 0.00 C ATOM 16 CD ARG A 2 60.537 4.438 2.052 1.00 0.00 C ATOM 17 NE ARG A 2 61.802 3.691 1.799 1.00 0.00 N ATOM 18 CZ ARG A 2 62.680 3.553 2.755 1.00 0.00 C ATOM 19 NH1 ARG A 2 62.841 2.393 3.330 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.397 4.575 3.135 1.00 0.00 N ATOM 0 H ARG A 2 60.108 2.694 -1.400 1.00 0.00 H new ATOM 0 HA ARG A 2 58.112 4.721 -1.270 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.083 4.657 -0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.028 6.004 -0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.566 4.544 1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.479 3.126 0.699 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.744 5.504 2.147 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.093 4.114 2.993 1.00 0.00 H new ATOM 0 HE ARG A 2 61.981 3.288 0.879 1.00 0.00 H new ATOM 0 HH11 ARG A 2 62.281 1.594 3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 2 63.527 2.285 4.077 1.00 0.00 H new ATOM 0 HH21 ARG A 2 63.271 5.482 2.685 1.00 0.00 H new ATOM 0 HH22 ARG A 2 64.083 4.467 3.882 1.00 0.00 H new ATOM 34 N ARG A 3 58.522 5.656 -3.609 1.00 0.00 N ATOM 35 CA ARG A 3 58.731 6.487 -4.791 1.00 0.00 C ATOM 36 C ARG A 3 59.140 7.900 -4.389 1.00 0.00 C ATOM 37 O ARG A 3 60.019 8.502 -5.007 1.00 0.00 O ATOM 38 CB ARG A 3 57.448 6.546 -5.622 1.00 0.00 C ATOM 39 CG ARG A 3 57.168 5.172 -6.232 1.00 0.00 C ATOM 40 CD ARG A 3 55.787 5.181 -6.891 1.00 0.00 C ATOM 41 NE ARG A 3 55.719 6.290 -7.883 1.00 0.00 N ATOM 42 CZ ARG A 3 54.566 6.659 -8.371 1.00 0.00 C ATOM 43 NH1 ARG A 3 54.102 7.852 -8.120 1.00 0.00 N ATOM 44 NH2 ARG A 3 53.876 5.834 -9.111 1.00 0.00 N ATOM 0 H ARG A 3 57.584 5.265 -3.525 1.00 0.00 H new ATOM 0 HA ARG A 3 59.530 6.044 -5.385 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.611 6.854 -4.996 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.548 7.292 -6.411 1.00 0.00 H new ATOM 0 HG2 ARG A 3 57.933 4.926 -6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.210 4.404 -5.460 1.00 0.00 H new ATOM 0 HD2 ARG A 3 55.601 4.226 -7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.012 5.307 -6.135 1.00 0.00 H new ATOM 0 HE ARG A 3 56.573 6.761 -8.181 1.00 0.00 H new ATOM 0 HH11 ARG A 3 54.640 8.497 -7.542 1.00 0.00 H new ATOM 0 HH12 ARG A 3 53.201 8.139 -8.502 1.00 0.00 H new ATOM 0 HH21 ARG A 3 54.238 4.901 -9.308 1.00 0.00 H new ATOM 0 HH22 ARG A 3 52.975 6.123 -9.492 1.00 0.00 H new ATOM 58 N LYS A 4 58.493 8.428 -3.350 1.00 0.00 N ATOM 59 CA LYS A 4 58.787 9.780 -2.867 1.00 0.00 C ATOM 60 C LYS A 4 58.635 9.845 -1.351 1.00 0.00 C ATOM 61 O LYS A 4 57.998 10.753 -0.816 1.00 0.00 O ATOM 62 CB LYS A 4 57.839 10.791 -3.525 1.00 0.00 C ATOM 63 CG LYS A 4 56.378 10.385 -3.279 1.00 0.00 C ATOM 64 CD LYS A 4 55.454 11.168 -4.221 1.00 0.00 C ATOM 65 CE LYS A 4 55.538 12.667 -3.914 1.00 0.00 C ATOM 66 NZ LYS A 4 54.376 13.363 -4.537 1.00 0.00 N ATOM 0 H LYS A 4 57.764 7.943 -2.827 1.00 0.00 H new ATOM 0 HA LYS A 4 59.815 10.027 -3.131 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.020 11.787 -3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.035 10.841 -4.596 1.00 0.00 H new ATOM 0 HG2 LYS A 4 56.256 9.314 -3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.106 10.582 -2.242 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.738 10.985 -5.257 1.00 0.00 H new ATOM 0 HD3 LYS A 4 54.427 10.822 -4.106 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.539 12.830 -2.836 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.472 13.077 -4.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 54.430 14.381 -4.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 54.395 13.217 -5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 53.492 12.977 -4.149 1.00 0.00 H new ATOM 80 N ARG A 5 59.229 8.874 -0.664 1.00 0.00 N ATOM 81 CA ARG A 5 59.155 8.825 0.792 1.00 0.00 C ATOM 82 C ARG A 5 57.706 8.583 1.226 1.00 0.00 C ATOM 83 O ARG A 5 57.070 9.445 1.831 1.00 0.00 O ATOM 84 CB ARG A 5 59.702 10.147 1.382 1.00 0.00 C ATOM 85 CG ARG A 5 60.314 9.918 2.776 1.00 0.00 C ATOM 86 CD ARG A 5 59.224 9.510 3.769 1.00 0.00 C ATOM 87 NE ARG A 5 59.763 9.593 5.155 1.00 0.00 N ATOM 88 CZ ARG A 5 60.754 8.824 5.518 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.687 7.536 5.319 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.812 9.343 6.080 1.00 0.00 N ATOM 0 H ARG A 5 59.763 8.116 -1.088 1.00 0.00 H new ATOM 0 HA ARG A 5 59.765 8.003 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 5 60.456 10.563 0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.898 10.879 1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.078 9.142 2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.807 10.828 3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 5 58.358 10.163 3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 5 58.886 8.495 3.558 1.00 0.00 H new ATOM 0 HE ARG A 5 59.358 10.251 5.821 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.861 7.130 4.880 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.461 6.935 5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.865 10.350 6.236 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.586 8.742 6.363 1.00 0.00 H new ATOM 104 N LYS A 6 57.195 7.401 0.903 1.00 0.00 N ATOM 105 CA LYS A 6 55.825 7.046 1.256 1.00 0.00 C ATOM 106 C LYS A 6 54.842 8.070 0.694 1.00 0.00 C ATOM 107 O LYS A 6 55.166 8.806 -0.238 1.00 0.00 O ATOM 108 CB LYS A 6 55.679 6.967 2.776 1.00 0.00 C ATOM 109 CG LYS A 6 56.744 6.024 3.341 1.00 0.00 C ATOM 110 CD LYS A 6 56.571 5.908 4.857 1.00 0.00 C ATOM 111 CE LYS A 6 57.637 4.966 5.420 1.00 0.00 C ATOM 112 NZ LYS A 6 57.553 3.650 4.726 1.00 0.00 N ATOM 0 H LYS A 6 57.705 6.675 0.400 1.00 0.00 H new ATOM 0 HA LYS A 6 55.599 6.072 0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.786 7.959 3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.684 6.608 3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.657 5.041 2.878 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.740 6.400 3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.657 6.891 5.320 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.576 5.531 5.093 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.628 5.398 5.284 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.491 4.834 6.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 58.000 2.918 5.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.555 3.405 4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 58.045 3.708 3.812 1.00 0.00 H new ATOM 126 N TRP A 7 53.641 8.105 1.265 1.00 0.00 N ATOM 127 CA TRP A 7 52.612 9.040 0.818 1.00 0.00 C ATOM 128 C TRP A 7 52.352 8.888 -0.679 1.00 0.00 C ATOM 129 O TRP A 7 51.730 9.751 -1.298 1.00 0.00 O ATOM 130 CB TRP A 7 53.038 10.482 1.116 1.00 0.00 C ATOM 131 CG TRP A 7 53.062 10.706 2.595 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.147 10.541 3.387 1.00 0.00 C ATOM 133 CD2 TRP A 7 51.977 11.133 3.468 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.800 10.838 4.694 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.475 11.209 4.800 1.00 0.00 C ATOM 136 CE3 TRP A 7 50.616 11.461 3.240 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.652 11.597 5.873 1.00 0.00 C ATOM 138 CZ3 TRP A 7 49.783 11.853 4.317 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.301 11.920 5.629 1.00 0.00 C ATOM 0 H TRP A 7 53.357 7.499 2.035 1.00 0.00 H new ATOM 0 HA TRP A 7 51.694 8.813 1.360 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.024 10.675 0.693 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.347 11.180 0.644 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.125 10.228 3.053 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.445 10.789 5.483 1.00 0.00 H new ATOM 0 HE3 TRP A 7 50.212 11.412 2.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.051 11.647 6.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 48.748 12.101 4.134 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.662 12.219 6.447 1.00 0.00 H new ATOM 150 N LEU A 8 52.828 7.787 -1.258 1.00 0.00 N ATOM 151 CA LEU A 8 52.633 7.546 -2.688 1.00 0.00 C ATOM 152 C LEU A 8 51.160 7.750 -3.060 1.00 0.00 C ATOM 153 O LEU A 8 50.808 8.717 -3.735 1.00 0.00 O ATOM 154 CB LEU A 8 53.099 6.112 -3.087 1.00 0.00 C ATOM 155 CG LEU A 8 54.079 5.529 -2.036 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.296 4.846 -0.901 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.992 4.485 -2.698 1.00 0.00 C ATOM 0 H LEU A 8 53.344 7.057 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 8 53.242 8.262 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.232 5.458 -3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.584 6.142 -4.063 1.00 0.00 H new ATOM 0 HG LEU A 8 54.676 6.346 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 8 53.995 4.441 -0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.646 5.575 -0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.691 4.038 -1.312 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.678 4.079 -1.955 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.384 3.679 -3.110 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.562 4.956 -3.499 1.00 0.00 H new ATOM 169 N ARG A 9 50.310 6.828 -2.616 1.00 0.00 N ATOM 170 CA ARG A 9 48.882 6.910 -2.906 1.00 0.00 C ATOM 171 C ARG A 9 48.105 5.925 -2.034 1.00 0.00 C ATOM 172 O ARG A 9 46.939 5.636 -2.303 1.00 0.00 O ATOM 173 CB ARG A 9 48.630 6.617 -4.399 1.00 0.00 C ATOM 174 CG ARG A 9 49.592 5.528 -4.894 1.00 0.00 C ATOM 175 CD ARG A 9 49.477 4.276 -4.016 1.00 0.00 C ATOM 176 NE ARG A 9 50.112 3.125 -4.716 1.00 0.00 N ATOM 177 CZ ARG A 9 50.219 1.972 -4.114 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.362 1.610 -3.597 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.185 1.182 -4.029 1.00 0.00 N ATOM 0 H ARG A 9 50.583 6.020 -2.057 1.00 0.00 H new ATOM 0 HA ARG A 9 48.535 7.919 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.599 6.296 -4.545 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.766 7.527 -4.984 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.365 5.276 -5.930 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.616 5.901 -4.874 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.963 4.445 -3.055 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.429 4.058 -3.809 1.00 0.00 H new ATOM 0 HE ARG A 9 50.464 3.238 -5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 9 52.171 2.228 -3.664 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.446 0.709 -3.126 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.292 1.465 -4.433 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.269 0.281 -3.558 1.00 0.00 H new ATOM 193 N ARG A 10 48.759 5.413 -0.990 1.00 0.00 N ATOM 194 CA ARG A 10 48.115 4.460 -0.082 1.00 0.00 C ATOM 195 C ARG A 10 46.686 4.917 0.229 1.00 0.00 C ATOM 196 O ARG A 10 45.743 4.545 -0.468 1.00 0.00 O ATOM 197 CB ARG A 10 48.942 4.322 1.219 1.00 0.00 C ATOM 198 CG ARG A 10 49.691 5.635 1.507 1.00 0.00 C ATOM 199 CD ARG A 10 50.189 5.640 2.956 1.00 0.00 C ATOM 200 NE ARG A 10 51.108 6.796 3.160 1.00 0.00 N ATOM 201 CZ ARG A 10 51.505 7.108 4.363 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.717 6.907 5.384 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.691 7.621 4.545 1.00 0.00 N ATOM 0 H ARG A 10 49.725 5.639 -0.753 1.00 0.00 H new ATOM 0 HA ARG A 10 48.068 3.483 -0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.285 4.078 2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.653 3.501 1.123 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.533 5.742 0.823 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.031 6.486 1.336 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.345 5.707 3.642 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.706 4.707 3.178 1.00 0.00 H new ATOM 0 HE ARG A 10 51.426 7.343 2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.790 6.506 5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.028 7.151 6.324 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.307 7.778 3.747 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.002 7.865 5.485 1.00 0.00 H new ATOM 217 N ILE A 11 46.538 5.738 1.264 1.00 0.00 N ATOM 218 CA ILE A 11 45.226 6.255 1.639 1.00 0.00 C ATOM 219 C ILE A 11 44.936 7.529 0.850 1.00 0.00 C ATOM 220 O ILE A 11 43.799 7.997 0.799 1.00 0.00 O ATOM 221 CB ILE A 11 45.171 6.572 3.148 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.748 7.021 3.530 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.180 7.681 3.476 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.589 7.045 5.055 1.00 0.00 C ATOM 0 H ILE A 11 47.305 6.058 1.855 1.00 0.00 H new ATOM 0 HA ILE A 11 44.479 5.494 1.413 1.00 0.00 H new ATOM 0 HB ILE A 11 45.426 5.679 3.718 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.550 8.012 3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.015 6.343 3.092 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.141 7.905 4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.184 7.349 3.211 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.933 8.578 2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.579 7.364 5.310 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.766 6.047 5.455 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.309 7.741 5.485 1.00 0.00 H new ATOM 236 N GLY A 12 45.972 8.079 0.219 1.00 0.00 N ATOM 237 CA GLY A 12 45.807 9.284 -0.569 1.00 0.00 C ATOM 238 C GLY A 12 44.763 9.085 -1.639 1.00 0.00 C ATOM 239 O GLY A 12 43.977 9.984 -1.938 1.00 0.00 O ATOM 0 H GLY A 12 46.922 7.709 0.241 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.517 10.111 0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.757 9.557 -1.028 1.00 0.00 H new ATOM 243 N LYS A 13 44.740 7.885 -2.200 1.00 0.00 N ATOM 244 CA LYS A 13 43.767 7.544 -3.229 1.00 0.00 C ATOM 245 C LYS A 13 42.365 7.960 -2.784 1.00 0.00 C ATOM 246 O LYS A 13 41.440 8.039 -3.592 1.00 0.00 O ATOM 247 CB LYS A 13 43.798 6.036 -3.466 1.00 0.00 C ATOM 248 CG LYS A 13 42.827 5.661 -4.588 1.00 0.00 C ATOM 249 CD LYS A 13 43.091 4.218 -5.039 1.00 0.00 C ATOM 250 CE LYS A 13 42.995 3.267 -3.839 1.00 0.00 C ATOM 251 NZ LYS A 13 41.827 3.645 -2.994 1.00 0.00 N ATOM 0 H LYS A 13 45.384 7.131 -1.961 1.00 0.00 H new ATOM 0 HA LYS A 13 44.017 8.070 -4.150 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.808 5.722 -3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.528 5.510 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.799 5.761 -4.241 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.947 6.343 -5.430 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.368 3.929 -5.802 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.079 4.145 -5.493 1.00 0.00 H new ATOM 0 HE2 LYS A 13 42.889 2.239 -4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.912 3.313 -3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 41.470 2.803 -2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.119 4.359 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 41.075 4.037 -3.596 1.00 0.00 H new ATOM 265 N GLY A 14 42.223 8.222 -1.482 1.00 0.00 N ATOM 266 CA GLY A 14 40.948 8.627 -0.903 1.00 0.00 C ATOM 267 C GLY A 14 40.900 10.111 -0.584 1.00 0.00 C ATOM 268 O GLY A 14 39.909 10.779 -0.881 1.00 0.00 O ATOM 0 H GLY A 14 42.985 8.159 -0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.143 8.381 -1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.769 8.057 0.008 1.00 0.00 H new ATOM 272 N VAL A 15 41.968 10.636 0.032 1.00 0.00 N ATOM 273 CA VAL A 15 42.017 12.063 0.394 1.00 0.00 C ATOM 274 C VAL A 15 42.862 12.856 -0.600 1.00 0.00 C ATOM 275 O VAL A 15 42.517 13.983 -0.953 1.00 0.00 O ATOM 276 CB VAL A 15 42.598 12.260 1.811 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.618 11.703 2.845 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.935 11.526 1.937 1.00 0.00 C ATOM 0 H VAL A 15 42.800 10.104 0.288 1.00 0.00 H new ATOM 0 HA VAL A 15 40.991 12.431 0.370 1.00 0.00 H new ATOM 0 HB VAL A 15 42.755 13.324 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.027 11.842 3.846 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.667 12.230 2.766 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.460 10.640 2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.337 11.671 2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.784 10.462 1.757 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.638 11.922 1.204 1.00 0.00 H new ATOM 288 N LYS A 16 43.970 12.271 -1.049 1.00 0.00 N ATOM 289 CA LYS A 16 44.842 12.955 -2.000 1.00 0.00 C ATOM 290 C LYS A 16 44.177 13.045 -3.371 1.00 0.00 C ATOM 291 O LYS A 16 44.375 14.016 -4.101 1.00 0.00 O ATOM 292 CB LYS A 16 46.183 12.222 -2.120 1.00 0.00 C ATOM 293 CG LYS A 16 47.189 13.111 -2.866 1.00 0.00 C ATOM 294 CD LYS A 16 48.459 12.313 -3.191 1.00 0.00 C ATOM 295 CE LYS A 16 49.120 11.805 -1.901 1.00 0.00 C ATOM 296 NZ LYS A 16 49.044 12.852 -0.843 1.00 0.00 N ATOM 0 H LYS A 16 44.282 11.339 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 16 45.022 13.964 -1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.565 11.976 -1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.048 11.281 -2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.741 13.487 -3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.441 13.979 -2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.211 11.470 -3.836 1.00 0.00 H new ATOM 0 HD3 LYS A 16 49.159 12.941 -3.742 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.623 10.896 -1.561 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.161 11.546 -2.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.813 12.710 -0.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.137 13.792 -1.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.128 12.786 -0.354 1.00 0.00 H new ATOM 310 N ILE A 17 43.388 12.030 -3.719 1.00 0.00 N ATOM 311 CA ILE A 17 42.703 12.018 -5.010 1.00 0.00 C ATOM 312 C ILE A 17 42.009 13.358 -5.259 1.00 0.00 C ATOM 313 O ILE A 17 41.814 13.764 -6.404 1.00 0.00 O ATOM 314 CB ILE A 17 41.660 10.882 -5.068 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.953 10.901 -6.435 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.633 11.062 -3.942 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.083 9.649 -6.598 1.00 0.00 C ATOM 0 H ILE A 17 43.209 11.215 -3.133 1.00 0.00 H new ATOM 0 HA ILE A 17 43.452 11.850 -5.784 1.00 0.00 H new ATOM 0 HB ILE A 17 42.162 9.923 -4.939 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.336 11.795 -6.521 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.692 10.946 -7.235 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.899 10.258 -3.987 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.141 11.036 -2.978 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.128 12.021 -4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.588 9.674 -7.569 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.710 8.759 -6.533 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.332 9.622 -5.808 1.00 0.00 H new ATOM 329 N ILE A 18 41.654 14.046 -4.171 1.00 0.00 N ATOM 330 CA ILE A 18 40.996 15.358 -4.254 1.00 0.00 C ATOM 331 C ILE A 18 41.642 16.312 -3.249 1.00 0.00 C ATOM 332 O ILE A 18 42.476 17.142 -3.614 1.00 0.00 O ATOM 333 CB ILE A 18 39.475 15.246 -3.946 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.756 14.487 -5.096 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.868 16.658 -3.795 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.507 13.767 -4.564 1.00 0.00 C ATOM 0 H ILE A 18 41.811 13.717 -3.218 1.00 0.00 H new ATOM 0 HA ILE A 18 41.116 15.737 -5.269 1.00 0.00 H new ATOM 0 HB ILE A 18 39.340 14.695 -3.016 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.473 15.188 -5.881 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.437 13.764 -5.545 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.803 16.575 -3.579 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.364 17.182 -2.978 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.008 17.215 -4.721 1.00 0.00 H new ATOM 0 HD11 ILE A 18 37.015 13.240 -5.382 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.799 13.052 -3.795 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.820 14.498 -4.137 1.00 0.00 H new ATOM 348 N GLY A 19 41.252 16.184 -1.982 1.00 0.00 N ATOM 349 CA GLY A 19 41.794 17.032 -0.933 1.00 0.00 C ATOM 350 C GLY A 19 40.898 17.058 0.289 1.00 0.00 C ATOM 351 O GLY A 19 40.542 18.128 0.786 1.00 0.00 O ATOM 0 H GLY A 19 40.564 15.502 -1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 19 42.784 16.673 -0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.919 18.046 -1.313 1.00 0.00 H new ATOM 355 N GLY A 20 40.527 15.878 0.773 1.00 0.00 N ATOM 356 CA GLY A 20 39.667 15.780 1.939 1.00 0.00 C ATOM 357 C GLY A 20 38.452 16.680 1.821 1.00 0.00 C ATOM 358 O GLY A 20 37.828 16.759 0.764 1.00 0.00 O ATOM 0 H GLY A 20 40.808 14.982 0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 20 39.343 14.747 2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 20 40.233 16.048 2.831 1.00 0.00 H new ATOM 362 N ALA A 21 38.115 17.362 2.913 1.00 0.00 N ATOM 363 CA ALA A 21 36.965 18.259 2.918 1.00 0.00 C ATOM 364 C ALA A 21 35.732 17.547 2.370 1.00 0.00 C ATOM 365 O ALA A 21 34.734 18.183 2.029 1.00 0.00 O ATOM 366 CB ALA A 21 37.268 19.491 2.078 1.00 0.00 C ATOM 0 H ALA A 21 38.618 17.311 3.799 1.00 0.00 H new ATOM 0 HA ALA A 21 36.764 18.564 3.945 1.00 0.00 H new ATOM 0 HB1 ALA A 21 36.406 20.157 2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.132 20.011 2.493 1.00 0.00 H new ATOM 0 HB3 ALA A 21 37.484 19.189 1.053 1.00 0.00 H new ATOM 372 N ALA A 22 35.811 16.224 2.289 1.00 0.00 N ATOM 373 CA ALA A 22 34.701 15.429 1.781 1.00 0.00 C ATOM 374 C ALA A 22 34.975 13.941 1.988 1.00 0.00 C ATOM 375 O ALA A 22 34.281 13.273 2.754 1.00 0.00 O ATOM 376 CB ALA A 22 34.491 15.722 0.303 1.00 0.00 C ATOM 0 H ALA A 22 36.629 15.682 2.567 1.00 0.00 H new ATOM 0 HA ALA A 22 33.797 15.695 2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.660 15.125 -0.072 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.266 16.780 0.170 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.396 15.471 -0.250 1.00 0.00 H new ATOM 382 N LEU A 23 35.994 13.431 1.300 1.00 0.00 N ATOM 383 CA LEU A 23 36.358 12.020 1.416 1.00 0.00 C ATOM 384 C LEU A 23 37.171 11.790 2.689 1.00 0.00 C ATOM 385 O LEU A 23 38.315 11.339 2.633 1.00 0.00 O ATOM 386 CB LEU A 23 37.182 11.588 0.187 1.00 0.00 C ATOM 387 CG LEU A 23 36.285 11.394 -1.058 1.00 0.00 C ATOM 388 CD1 LEU A 23 35.475 10.084 -0.962 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.331 12.589 -1.218 1.00 0.00 C ATOM 0 H LEU A 23 36.579 13.969 0.661 1.00 0.00 H new ATOM 0 HA LEU A 23 35.447 11.424 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.942 12.340 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 23 37.706 10.658 0.408 1.00 0.00 H new ATOM 0 HG LEU A 23 36.933 11.332 -1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.854 9.974 -1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.159 9.238 -0.890 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.840 10.113 -0.077 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.705 12.440 -2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 23 34.699 12.671 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 23 35.911 13.504 -1.336 1.00 0.00 H new ATOM 401 N ASP A 24 36.572 12.106 3.834 1.00 0.00 N ATOM 402 CA ASP A 24 37.251 11.930 5.114 1.00 0.00 C ATOM 403 C ASP A 24 36.258 12.027 6.267 1.00 0.00 C ATOM 404 O ASP A 24 36.596 11.741 7.415 1.00 0.00 O ATOM 405 CB ASP A 24 38.334 12.998 5.280 1.00 0.00 C ATOM 406 CG ASP A 24 39.133 12.720 6.555 1.00 0.00 C ATOM 407 OD1 ASP A 24 38.668 13.098 7.617 1.00 0.00 O ATOM 408 OD2 ASP A 24 40.198 12.133 6.447 1.00 0.00 O ATOM 0 H ASP A 24 35.626 12.482 3.902 1.00 0.00 H new ATOM 0 HA ASP A 24 37.709 10.941 5.128 1.00 0.00 H new ATOM 0 HB2 ASP A 24 38.997 12.996 4.415 1.00 0.00 H new ATOM 0 HB3 ASP A 24 37.879 13.987 5.331 1.00 0.00 H new ATOM 413 N HIS A 25 35.031 12.432 5.953 1.00 0.00 N ATOM 414 CA HIS A 25 33.997 12.562 6.974 1.00 0.00 C ATOM 415 C HIS A 25 33.591 11.190 7.502 1.00 0.00 C ATOM 416 O HIS A 25 33.884 10.165 6.887 1.00 0.00 O ATOM 417 CB HIS A 25 32.774 13.270 6.391 1.00 0.00 C ATOM 418 CG HIS A 25 33.135 14.687 6.039 1.00 0.00 C ATOM 419 ND1 HIS A 25 34.445 15.136 6.037 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.367 15.766 5.674 1.00 0.00 C ATOM 421 CE1 HIS A 25 34.428 16.434 5.682 1.00 0.00 C ATOM 422 NE2 HIS A 25 33.186 16.869 5.450 1.00 0.00 N ATOM 0 H HIS A 25 34.730 12.674 5.009 1.00 0.00 H new ATOM 0 HA HIS A 25 34.398 13.152 7.798 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.423 12.742 5.504 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.957 13.260 7.112 1.00 0.00 H new ATOM 0 HD2 HIS A 25 31.291 15.759 5.576 1.00 0.00 H new ATOM 0 HE1 HIS A 25 35.311 17.050 5.595 1.00 0.00 H new ATOM 0 HE2 HIS A 25 32.900 17.807 5.169 1.00 0.00 H new ATOM 430 N LEU A 26 32.912 11.178 8.648 1.00 0.00 N ATOM 431 CA LEU A 26 32.465 9.927 9.257 1.00 0.00 C ATOM 432 C LEU A 26 31.281 10.178 10.187 1.00 0.00 C ATOM 433 O LEU A 26 30.518 11.125 9.997 1.00 0.00 O ATOM 434 CB LEU A 26 33.612 9.272 10.046 1.00 0.00 C ATOM 435 CG LEU A 26 34.226 10.269 11.074 1.00 0.00 C ATOM 436 CD1 LEU A 26 34.750 9.505 12.297 1.00 0.00 C ATOM 437 CD2 LEU A 26 35.400 11.044 10.450 1.00 0.00 C ATOM 0 H LEU A 26 32.660 12.017 9.171 1.00 0.00 H new ATOM 0 HA LEU A 26 32.153 9.254 8.459 1.00 0.00 H new ATOM 0 HB2 LEU A 26 33.241 8.389 10.567 1.00 0.00 H new ATOM 0 HB3 LEU A 26 34.385 8.934 9.356 1.00 0.00 H new ATOM 0 HG LEU A 26 33.443 10.968 11.369 1.00 0.00 H new ATOM 0 HD11 LEU A 26 35.177 10.210 13.010 1.00 0.00 H new ATOM 0 HD12 LEU A 26 33.929 8.965 12.768 1.00 0.00 H new ATOM 0 HD13 LEU A 26 35.517 8.797 11.983 1.00 0.00 H new ATOM 0 HD21 LEU A 26 35.813 11.734 11.186 1.00 0.00 H new ATOM 0 HD22 LEU A 26 36.173 10.343 10.136 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.047 11.605 9.585 1.00 0.00 H new TER 449 LEU A 26