USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0 (180deg=-0.0339) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 6 GLN : amide:sc= -0.943 K(o=-0.94,f=-3.7!) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -0.0232 (180deg=-0.236) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.678 0.284 2.713 1.00 42.44 N ATOM 2 CA MET A 1 3.725 -0.896 3.570 1.00 51.42 C ATOM 3 C MET A 1 3.461 -0.523 5.025 1.00 10.15 C ATOM 4 O MET A 1 2.583 -1.093 5.671 1.00 73.13 O ATOM 5 CB MET A 1 5.085 -1.588 3.447 1.00 53.52 C ATOM 6 CG MET A 1 5.242 -2.396 2.169 1.00 34.03 C ATOM 7 SD MET A 1 4.536 -4.050 2.300 1.00 20.45 S ATOM 8 CE MET A 1 5.953 -4.975 2.888 1.00 1.41 C ATOM 0 H1 MET A 1 3.725 -0.009 1.716 1.00 42.44 H new ATOM 0 H2 MET A 1 2.791 0.800 2.881 1.00 42.44 H new ATOM 0 H3 MET A 1 4.485 0.903 2.930 1.00 42.44 H new ATOM 0 HA MET A 1 2.945 -1.583 3.243 1.00 51.42 H new ATOM 0 HB2 MET A 1 5.872 -0.835 3.490 1.00 53.52 H new ATOM 0 HB3 MET A 1 5.227 -2.247 4.304 1.00 53.52 H new ATOM 0 HG2 MET A 1 4.762 -1.865 1.347 1.00 34.03 H new ATOM 0 HG3 MET A 1 6.301 -2.476 1.922 1.00 34.03 H new ATOM 0 HE1 MET A 1 5.676 -6.021 3.019 1.00 1.41 H new ATOM 0 HE2 MET A 1 6.762 -4.902 2.161 1.00 1.41 H new ATOM 0 HE3 MET A 1 6.284 -4.565 3.842 1.00 1.41 H new ATOM 16 N TRP A 2 4.227 0.436 5.532 1.00 44.24 N ATOM 17 CA TRP A 2 4.076 0.884 6.912 1.00 71.22 C ATOM 18 C TRP A 2 3.894 2.397 6.976 1.00 62.14 C ATOM 19 O TRP A 2 4.443 3.131 6.156 1.00 30.42 O ATOM 20 CB TRP A 2 5.292 0.469 7.742 1.00 55.54 C ATOM 21 CG TRP A 2 6.593 0.936 7.163 1.00 53.41 C ATOM 22 CD1 TRP A 2 7.079 2.213 7.160 1.00 41.44 C ATOM 23 CD2 TRP A 2 7.573 0.130 6.499 1.00 44.10 C ATOM 24 NE1 TRP A 2 8.302 2.249 6.535 1.00 62.35 N ATOM 25 CE2 TRP A 2 8.628 0.984 6.122 1.00 32.32 C ATOM 26 CE3 TRP A 2 7.665 -1.229 6.189 1.00 65.55 C ATOM 27 CZ2 TRP A 2 9.757 0.522 5.450 1.00 63.11 C ATOM 28 CZ3 TRP A 2 8.785 -1.688 5.523 1.00 72.43 C ATOM 29 CH2 TRP A 2 9.819 -0.814 5.160 1.00 43.11 C ATOM 0 H TRP A 2 4.958 0.918 5.009 1.00 44.24 H new ATOM 0 HA TRP A 2 3.185 0.411 7.325 1.00 71.22 H new ATOM 0 HB2 TRP A 2 5.188 0.868 8.751 1.00 55.54 H new ATOM 0 HB3 TRP A 2 5.310 -0.617 7.829 1.00 55.54 H new ATOM 0 HD1 TRP A 2 6.576 3.068 7.586 1.00 41.44 H new ATOM 0 HE1 TRP A 2 8.874 3.082 6.400 1.00 62.35 H new ATOM 0 HE3 TRP A 2 6.873 -1.910 6.465 1.00 65.55 H new ATOM 0 HZ2 TRP A 2 10.554 1.194 5.168 1.00 63.11 H new ATOM 0 HZ3 TRP A 2 8.865 -2.737 5.278 1.00 72.43 H new ATOM 0 HH2 TRP A 2 10.682 -1.203 4.641 1.00 43.11 H new ATOM 39 N GLN A 3 3.119 2.855 7.954 1.00 44.13 N ATOM 40 CA GLN A 3 2.865 4.281 8.123 1.00 42.33 C ATOM 41 C GLN A 3 2.295 4.887 6.844 1.00 24.42 C ATOM 42 O GLN A 3 2.452 6.081 6.589 1.00 62.32 O ATOM 43 CB GLN A 3 4.152 5.005 8.516 1.00 33.51 C ATOM 44 CG GLN A 3 4.468 4.922 10.002 1.00 55.51 C ATOM 45 CD GLN A 3 5.842 5.470 10.337 1.00 74.13 C ATOM 46 OE1 GLN A 3 6.454 6.176 9.536 1.00 71.23 O ATOM 47 NE2 GLN A 3 6.332 5.147 11.527 1.00 24.44 N ATOM 0 H GLN A 3 2.656 2.260 8.641 1.00 44.13 H new ATOM 0 HA GLN A 3 2.131 4.403 8.919 1.00 42.33 H new ATOM 0 HB2 GLN A 3 4.984 4.582 7.952 1.00 33.51 H new ATOM 0 HB3 GLN A 3 4.072 6.053 8.228 1.00 33.51 H new ATOM 0 HG2 GLN A 3 3.714 5.475 10.562 1.00 55.51 H new ATOM 0 HG3 GLN A 3 4.406 3.883 10.325 1.00 55.51 H new ATOM 0 HE21 GLN A 3 5.789 4.559 12.159 1.00 24.44 H new ATOM 0 HE22 GLN A 3 7.251 5.487 11.809 1.00 24.44 H new ATOM 54 N ARG A 4 1.635 4.056 6.044 1.00 22.25 N ATOM 55 CA ARG A 4 1.044 4.510 4.791 1.00 21.51 C ATOM 56 C ARG A 4 -0.389 4.987 5.008 1.00 45.23 C ATOM 57 O ARG A 4 -0.833 5.955 4.390 1.00 22.24 O ATOM 58 CB ARG A 4 1.069 3.387 3.754 1.00 50.02 C ATOM 59 CG ARG A 4 2.175 3.534 2.723 1.00 51.31 C ATOM 60 CD ARG A 4 1.785 2.905 1.394 1.00 73.21 C ATOM 61 NE ARG A 4 2.941 2.700 0.525 1.00 61.51 N ATOM 62 CZ ARG A 4 2.880 2.072 -0.644 1.00 33.10 C ATOM 63 NH1 ARG A 4 1.725 1.591 -1.082 1.00 72.22 N ATOM 64 NH2 ARG A 4 3.975 1.925 -1.377 1.00 21.04 N ATOM 0 H ARG A 4 1.496 3.065 6.241 1.00 22.25 H new ATOM 0 HA ARG A 4 1.635 5.348 4.422 1.00 21.51 H new ATOM 0 HB2 ARG A 4 1.187 2.433 4.267 1.00 50.02 H new ATOM 0 HB3 ARG A 4 0.108 3.356 3.241 1.00 50.02 H new ATOM 0 HG2 ARG A 4 2.398 4.591 2.575 1.00 51.31 H new ATOM 0 HG3 ARG A 4 3.086 3.065 3.095 1.00 51.31 H new ATOM 0 HD2 ARG A 4 1.294 1.949 1.576 1.00 73.21 H new ATOM 0 HD3 ARG A 4 1.061 3.544 0.889 1.00 73.21 H new ATOM 0 HE ARG A 4 3.845 3.059 0.833 1.00 61.51 H new ATOM 0 HH11 ARG A 4 0.880 1.703 -0.521 1.00 72.22 H new ATOM 0 HH12 ARG A 4 1.681 1.109 -1.980 1.00 72.22 H new ATOM 0 HH21 ARG A 4 4.865 2.294 -1.043 1.00 21.04 H new ATOM 0 HH22 ARG A 4 3.927 1.443 -2.274 1.00 21.04 H new ATOM 75 N ARG A 5 -1.109 4.298 5.888 1.00 35.24 N ATOM 76 CA ARG A 5 -2.493 4.650 6.185 1.00 51.02 C ATOM 77 C ARG A 5 -2.577 5.515 7.439 1.00 42.14 C ATOM 78 O ARG A 5 -3.646 6.017 7.786 1.00 21.31 O ATOM 79 CB ARG A 5 -3.335 3.386 6.366 1.00 21.22 C ATOM 80 CG ARG A 5 -4.176 3.035 5.150 1.00 50.40 C ATOM 81 CD ARG A 5 -4.953 1.745 5.364 1.00 52.13 C ATOM 82 NE ARG A 5 -6.391 1.938 5.193 1.00 54.24 N ATOM 83 CZ ARG A 5 -6.994 1.962 4.010 1.00 13.42 C ATOM 84 NH1 ARG A 5 -6.287 1.806 2.899 1.00 13.41 N ATOM 85 NH2 ARG A 5 -8.306 2.143 3.935 1.00 43.31 N ATOM 0 H ARG A 5 -0.757 3.494 6.407 1.00 35.24 H new ATOM 0 HA ARG A 5 -2.885 5.222 5.344 1.00 51.02 H new ATOM 0 HB2 ARG A 5 -2.675 2.549 6.594 1.00 21.22 H new ATOM 0 HB3 ARG A 5 -3.992 3.517 7.226 1.00 21.22 H new ATOM 0 HG2 ARG A 5 -4.870 3.849 4.939 1.00 50.40 H new ATOM 0 HG3 ARG A 5 -3.531 2.932 4.277 1.00 50.40 H new ATOM 0 HD2 ARG A 5 -4.602 0.990 4.661 1.00 52.13 H new ATOM 0 HD3 ARG A 5 -4.755 1.364 6.366 1.00 52.13 H new ATOM 0 HE ARG A 5 -6.963 2.061 6.028 1.00 54.24 H new ATOM 0 HH11 ARG A 5 -5.278 1.667 2.952 1.00 13.41 H new ATOM 0 HH12 ARG A 5 -6.752 1.825 1.992 1.00 13.41 H new ATOM 0 HH21 ARG A 5 -8.854 2.264 4.787 1.00 43.31 H new ATOM 0 HH22 ARG A 5 -8.767 2.161 3.025 1.00 43.31 H new ATOM 96 N GLN A 6 -1.444 5.683 8.113 1.00 72.10 N ATOM 97 CA GLN A 6 -1.392 6.486 9.329 1.00 2.55 C ATOM 98 C GLN A 6 -1.885 7.905 9.067 1.00 55.41 C ATOM 99 O GLN A 6 -2.339 8.593 9.980 1.00 60.43 O ATOM 100 CB GLN A 6 0.035 6.523 9.879 1.00 23.34 C ATOM 101 CG GLN A 6 1.047 7.111 8.908 1.00 42.42 C ATOM 102 CD GLN A 6 1.236 8.603 9.095 1.00 24.44 C ATOM 103 OE1 GLN A 6 0.540 9.234 9.891 1.00 70.22 O ATOM 104 NE2 GLN A 6 2.184 9.176 8.362 1.00 62.15 N ATOM 0 H GLN A 6 -0.551 5.274 7.838 1.00 72.10 H new ATOM 0 HA GLN A 6 -2.048 6.024 10.067 1.00 2.55 H new ATOM 0 HB2 GLN A 6 0.046 7.107 10.799 1.00 23.34 H new ATOM 0 HB3 GLN A 6 0.341 5.510 10.140 1.00 23.34 H new ATOM 0 HG2 GLN A 6 2.005 6.608 9.039 1.00 42.42 H new ATOM 0 HG3 GLN A 6 0.721 6.915 7.886 1.00 42.42 H new ATOM 0 HE21 GLN A 6 2.737 8.615 7.715 1.00 62.15 H new ATOM 0 HE22 GLN A 6 2.359 10.177 8.447 1.00 62.15 H new ATOM 111 N ARG A 7 -1.793 8.336 7.813 1.00 12.12 N ATOM 112 CA ARG A 7 -2.228 9.673 7.431 1.00 73.42 C ATOM 113 C ARG A 7 -3.751 9.749 7.358 1.00 15.21 C ATOM 114 O ARG A 7 -4.333 10.830 7.442 1.00 73.43 O ATOM 115 CB ARG A 7 -1.622 10.064 6.082 1.00 33.42 C ATOM 116 CG ARG A 7 -0.257 10.722 6.195 1.00 24.23 C ATOM 117 CD ARG A 7 0.641 10.348 5.027 1.00 14.02 C ATOM 118 NE ARG A 7 2.004 10.047 5.458 1.00 20.40 N ATOM 119 CZ ARG A 7 2.911 10.979 5.732 1.00 44.52 C ATOM 120 NH1 ARG A 7 2.600 12.263 5.621 1.00 0.45 N ATOM 121 NH2 ARG A 7 4.130 10.626 6.119 1.00 73.32 N ATOM 0 H ARG A 7 -1.421 7.778 7.045 1.00 12.12 H new ATOM 0 HA ARG A 7 -1.882 10.372 8.193 1.00 73.42 H new ATOM 0 HB2 ARG A 7 -1.536 9.173 5.460 1.00 33.42 H new ATOM 0 HB3 ARG A 7 -2.303 10.745 5.571 1.00 33.42 H new ATOM 0 HG2 ARG A 7 -0.376 11.805 6.231 1.00 24.23 H new ATOM 0 HG3 ARG A 7 0.216 10.422 7.130 1.00 24.23 H new ATOM 0 HD2 ARG A 7 0.224 9.482 4.512 1.00 14.02 H new ATOM 0 HD3 ARG A 7 0.661 11.167 4.308 1.00 14.02 H new ATOM 0 HE ARG A 7 2.274 9.068 5.554 1.00 20.40 H new ATOM 0 HH11 ARG A 7 1.663 12.537 5.325 1.00 0.45 H new ATOM 0 HH12 ARG A 7 3.298 12.977 5.832 1.00 0.45 H new ATOM 0 HH21 ARG A 7 4.371 9.639 6.206 1.00 73.32 H new ATOM 0 HH22 ARG A 7 4.826 11.342 6.329 1.00 73.32 H new ATOM 132 N ARG A 8 -4.388 8.594 7.198 1.00 0.22 N ATOM 133 CA ARG A 8 -5.842 8.529 7.112 1.00 33.12 C ATOM 134 C ARG A 8 -6.455 8.220 8.474 1.00 53.23 C ATOM 135 O ARG A 8 -7.541 8.695 8.800 1.00 61.33 O ATOM 136 CB ARG A 8 -6.267 7.467 6.095 1.00 64.31 C ATOM 137 CG ARG A 8 -6.268 7.964 4.660 1.00 40.43 C ATOM 138 CD ARG A 8 -5.349 7.131 3.781 1.00 20.12 C ATOM 139 NE ARG A 8 -4.687 7.939 2.759 1.00 72.02 N ATOM 140 CZ ARG A 8 -3.741 7.473 1.952 1.00 10.02 C ATOM 141 NH1 ARG A 8 -3.346 6.211 2.047 1.00 42.11 N ATOM 142 NH2 ARG A 8 -3.187 8.270 1.047 1.00 71.41 N ATOM 0 H ARG A 8 -3.920 7.690 7.125 1.00 0.22 H new ATOM 0 HA ARG A 8 -6.205 9.503 6.783 1.00 33.12 H new ATOM 0 HB2 ARG A 8 -5.596 6.612 6.174 1.00 64.31 H new ATOM 0 HB3 ARG A 8 -7.266 7.113 6.348 1.00 64.31 H new ATOM 0 HG2 ARG A 8 -7.282 7.930 4.263 1.00 40.43 H new ATOM 0 HG3 ARG A 8 -5.951 9.007 4.635 1.00 40.43 H new ATOM 0 HD2 ARG A 8 -4.597 6.645 4.402 1.00 20.12 H new ATOM 0 HD3 ARG A 8 -5.926 6.340 3.301 1.00 20.12 H new ATOM 0 HE ARG A 8 -4.967 8.915 2.660 1.00 72.02 H new ATOM 0 HH11 ARG A 8 -3.769 5.595 2.741 1.00 42.11 H new ATOM 0 HH12 ARG A 8 -2.619 5.856 1.426 1.00 42.11 H new ATOM 0 HH21 ARG A 8 -3.488 9.242 0.971 1.00 71.41 H new ATOM 0 HH22 ARG A 8 -2.460 7.911 0.428 1.00 71.41 H new ATOM 153 N GLY A 9 -5.750 7.418 9.266 1.00 2.45 N ATOM 154 CA GLY A 9 -6.240 7.057 10.584 1.00 32.23 C ATOM 155 C GLY A 9 -6.378 5.558 10.762 1.00 15.13 C ATOM 156 O GLY A 9 -7.006 5.096 11.713 1.00 4.22 O ATOM 0 H GLY A 9 -4.848 7.012 9.018 1.00 2.45 H new ATOM 0 HA2 GLY A 9 -5.560 7.448 11.341 1.00 32.23 H new ATOM 0 HA3 GLY A 9 -7.208 7.530 10.750 1.00 32.23 H new ATOM 160 N GLU A 10 -5.791 4.799 9.842 1.00 53.11 N ATOM 161 CA GLU A 10 -5.854 3.343 9.901 1.00 72.11 C ATOM 162 C GLU A 10 -4.464 2.746 10.094 1.00 41.03 C ATOM 163 O GLU A 10 -4.324 1.601 10.523 1.00 63.21 O ATOM 164 CB GLU A 10 -6.489 2.786 8.625 1.00 14.45 C ATOM 165 CG GLU A 10 -7.832 3.412 8.289 1.00 42.33 C ATOM 166 CD GLU A 10 -7.723 4.500 7.239 1.00 61.02 C ATOM 167 OE1 GLU A 10 -6.855 4.382 6.348 1.00 24.50 O ATOM 168 OE2 GLU A 10 -8.506 5.470 7.308 1.00 74.21 O ATOM 0 H GLU A 10 -5.267 5.167 9.048 1.00 53.11 H new ATOM 0 HA GLU A 10 -6.471 3.065 10.756 1.00 72.11 H new ATOM 0 HB2 GLU A 10 -5.806 2.944 7.791 1.00 14.45 H new ATOM 0 HB3 GLU A 10 -6.617 1.709 8.733 1.00 14.45 H new ATOM 0 HG2 GLU A 10 -8.511 2.637 7.934 1.00 42.33 H new ATOM 0 HG3 GLU A 10 -8.271 3.830 9.195 1.00 42.33 H new ATOM 173 N GLU A 11 -3.439 3.529 9.772 1.00 51.53 N ATOM 174 CA GLU A 11 -2.059 3.076 9.909 1.00 75.04 C ATOM 175 C GLU A 11 -1.703 2.080 8.809 1.00 34.44 C ATOM 176 O GLU A 11 -0.805 2.326 8.003 1.00 0.13 O ATOM 177 CB GLU A 11 -1.843 2.437 11.281 1.00 51.25 C ATOM 178 CG GLU A 11 -0.403 2.497 11.760 1.00 20.23 C ATOM 179 CD GLU A 11 -0.283 2.368 13.267 1.00 32.51 C ATOM 180 OE1 GLU A 11 -1.170 2.884 13.979 1.00 42.44 O ATOM 181 OE2 GLU A 11 0.698 1.753 13.733 1.00 21.53 O ATOM 0 H GLU A 11 -3.538 4.479 9.415 1.00 51.53 H new ATOM 0 HA GLU A 11 -1.407 3.944 9.815 1.00 75.04 H new ATOM 0 HB2 GLU A 11 -2.481 2.937 12.010 1.00 51.25 H new ATOM 0 HB3 GLU A 11 -2.161 1.395 11.241 1.00 51.25 H new ATOM 0 HG2 GLU A 11 0.168 1.699 11.284 1.00 20.23 H new ATOM 0 HG3 GLU A 11 0.042 3.440 11.443 1.00 20.23 H new ATOM 186 N ARG A 12 -2.411 0.957 8.784 1.00 44.51 N ATOM 187 CA ARG A 12 -2.168 -0.078 7.786 1.00 12.50 C ATOM 188 C ARG A 12 -3.481 -0.584 7.196 1.00 75.01 C ATOM 189 O ARG A 12 -4.533 -0.497 7.830 1.00 52.54 O ATOM 190 CB ARG A 12 -1.392 -1.242 8.404 1.00 60.15 C ATOM 191 CG ARG A 12 0.117 -1.097 8.293 1.00 52.54 C ATOM 192 CD ARG A 12 0.671 -0.193 9.383 1.00 25.21 C ATOM 193 NE ARG A 12 1.290 -0.957 10.464 1.00 31.30 N ATOM 194 CZ ARG A 12 2.424 -1.635 10.329 1.00 40.41 C ATOM 195 NH1 ARG A 12 3.060 -1.644 9.165 1.00 3.12 N ATOM 196 NH2 ARG A 12 2.924 -2.305 11.359 1.00 12.30 N ATOM 0 H ARG A 12 -3.158 0.740 9.443 1.00 44.51 H new ATOM 0 HA ARG A 12 -1.574 0.360 6.984 1.00 12.50 H new ATOM 0 HB2 ARG A 12 -1.663 -1.330 9.456 1.00 60.15 H new ATOM 0 HB3 ARG A 12 -1.696 -2.169 7.918 1.00 60.15 H new ATOM 0 HG2 ARG A 12 0.584 -2.079 8.361 1.00 52.54 H new ATOM 0 HG3 ARG A 12 0.374 -0.689 7.315 1.00 52.54 H new ATOM 0 HD2 ARG A 12 1.406 0.486 8.952 1.00 25.21 H new ATOM 0 HD3 ARG A 12 -0.133 0.422 9.788 1.00 25.21 H new ATOM 0 HE ARG A 12 0.826 -0.970 11.372 1.00 31.30 H new ATOM 0 HH11 ARG A 12 2.678 -1.129 8.371 1.00 3.12 H new ATOM 0 HH12 ARG A 12 3.931 -2.165 9.064 1.00 3.12 H new ATOM 0 HH21 ARG A 12 2.437 -2.300 12.255 1.00 12.30 H new ATOM 0 HH22 ARG A 12 3.795 -2.825 11.254 1.00 12.30 H new ATOM 207 N LYS A 13 -3.412 -1.110 5.978 1.00 50.15 N ATOM 208 CA LYS A 13 -4.595 -1.631 5.302 1.00 1.22 C ATOM 209 C LYS A 13 -5.229 -2.761 6.107 1.00 2.21 C ATOM 210 O LYS A 13 -4.623 -3.814 6.301 1.00 13.41 O ATOM 211 CB LYS A 13 -4.228 -2.131 3.903 1.00 54.21 C ATOM 212 CG LYS A 13 -5.425 -2.594 3.089 1.00 51.43 C ATOM 213 CD LYS A 13 -5.699 -4.074 3.294 1.00 71.20 C ATOM 214 CE LYS A 13 -6.388 -4.687 2.084 1.00 14.31 C ATOM 215 NZ LYS A 13 -5.471 -4.784 0.914 1.00 34.44 N ATOM 0 H LYS A 13 -2.550 -1.187 5.439 1.00 50.15 H new ATOM 0 HA LYS A 13 -5.319 -0.821 5.214 1.00 1.22 H new ATOM 0 HB2 LYS A 13 -3.719 -1.333 3.363 1.00 54.21 H new ATOM 0 HB3 LYS A 13 -3.521 -2.955 3.995 1.00 54.21 H new ATOM 0 HG2 LYS A 13 -6.305 -2.017 3.374 1.00 51.43 H new ATOM 0 HG3 LYS A 13 -5.245 -2.399 2.032 1.00 51.43 H new ATOM 0 HD2 LYS A 13 -4.761 -4.596 3.483 1.00 71.20 H new ATOM 0 HD3 LYS A 13 -6.323 -4.211 4.177 1.00 71.20 H new ATOM 0 HE2 LYS A 13 -6.756 -5.680 2.340 1.00 14.31 H new ATOM 0 HE3 LYS A 13 -7.256 -4.085 1.816 1.00 14.31 H new ATOM 0 HZ1 LYS A 13 -5.830 -5.500 0.250 1.00 34.44 H new ATOM 0 HZ2 LYS A 13 -5.421 -3.862 0.435 1.00 34.44 H new ATOM 0 HZ3 LYS A 13 -4.522 -5.058 1.239 1.00 34.44 H new ATOM 225 N ALA A 14 -6.453 -2.535 6.572 1.00 74.12 N ATOM 226 CA ALA A 14 -7.170 -3.536 7.353 1.00 33.40 C ATOM 227 C ALA A 14 -8.657 -3.532 7.015 1.00 45.43 C ATOM 228 O ALA A 14 -9.193 -2.567 6.471 1.00 75.32 O ATOM 229 CB ALA A 14 -6.964 -3.291 8.840 1.00 73.14 C ATOM 0 H ALA A 14 -6.969 -1.668 6.422 1.00 74.12 H new ATOM 0 HA ALA A 14 -6.769 -4.517 7.099 1.00 33.40 H new ATOM 0 HB1 ALA A 14 -7.505 -4.045 9.411 1.00 73.14 H new ATOM 0 HB2 ALA A 14 -5.901 -3.351 9.075 1.00 73.14 H new ATOM 0 HB3 ALA A 14 -7.338 -2.301 9.101 1.00 73.14 H new ATOM 235 N PRO A 15 -9.341 -4.639 7.343 1.00 71.24 N ATOM 236 CA PRO A 15 -10.777 -4.788 7.083 1.00 31.22 C ATOM 237 C PRO A 15 -11.624 -3.882 7.970 1.00 44.12 C ATOM 238 O PRO A 15 -12.150 -4.318 8.995 1.00 13.45 O ATOM 239 CB PRO A 15 -11.045 -6.259 7.411 1.00 52.40 C ATOM 240 CG PRO A 15 -9.977 -6.632 8.380 1.00 40.24 C ATOM 241 CD PRO A 15 -8.767 -5.828 7.994 1.00 70.20 C ATOM 0 HA PRO A 15 -11.038 -4.510 6.062 1.00 31.22 H new ATOM 0 HB2 PRO A 15 -12.036 -6.394 7.843 1.00 52.40 H new ATOM 0 HB3 PRO A 15 -11.001 -6.879 6.515 1.00 52.40 H new ATOM 0 HG2 PRO A 15 -10.283 -6.410 9.402 1.00 40.24 H new ATOM 0 HG3 PRO A 15 -9.766 -7.700 8.336 1.00 40.24 H new ATOM 0 HD2 PRO A 15 -8.168 -5.560 8.864 1.00 70.20 H new ATOM 0 HD3 PRO A 15 -8.116 -6.382 7.318 1.00 70.20 H new TER 246 PRO A 15