USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.0612 X(o=-0.061,f=0) USER MOD Single : A 6 GLN : amide:sc= -2.24 K(o=-2.2,f=-4.4!) USER MOD Single : A 13 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.449 -2.652 3.915 1.00 22.34 N ATOM 2 CA MET A 1 3.724 -1.388 3.896 1.00 51.12 C ATOM 3 C MET A 1 3.327 -0.966 5.307 1.00 73.15 C ATOM 4 O MET A 1 2.488 -1.604 5.942 1.00 40.44 O ATOM 5 CB MET A 1 2.477 -1.504 3.015 1.00 23.34 C ATOM 6 CG MET A 1 2.727 -1.153 1.558 1.00 44.25 C ATOM 7 SD MET A 1 1.332 -1.571 0.494 1.00 31.02 S ATOM 8 CE MET A 1 2.068 -2.826 -0.550 1.00 73.22 C ATOM 0 H1 MET A 1 4.708 -2.918 2.944 1.00 22.34 H new ATOM 0 H2 MET A 1 5.311 -2.549 4.488 1.00 22.34 H new ATOM 0 H3 MET A 1 3.846 -3.392 4.327 1.00 22.34 H new ATOM 0 HA MET A 1 4.384 -0.626 3.481 1.00 51.12 H new ATOM 0 HB2 MET A 1 2.094 -2.523 3.074 1.00 23.34 H new ATOM 0 HB3 MET A 1 1.701 -0.848 3.410 1.00 23.34 H new ATOM 0 HG2 MET A 1 2.935 -0.086 1.476 1.00 44.25 H new ATOM 0 HG3 MET A 1 3.616 -1.679 1.209 1.00 44.25 H new ATOM 0 HE1 MET A 1 1.327 -3.185 -1.264 1.00 73.22 H new ATOM 0 HE2 MET A 1 2.915 -2.401 -1.088 1.00 73.22 H new ATOM 0 HE3 MET A 1 2.410 -3.657 0.066 1.00 73.22 H new ATOM 16 N TRP A 2 3.934 0.111 5.790 1.00 74.30 N ATOM 17 CA TRP A 2 3.644 0.617 7.127 1.00 2.33 C ATOM 18 C TRP A 2 3.591 2.141 7.132 1.00 3.20 C ATOM 19 O TRP A 2 4.201 2.794 6.287 1.00 25.01 O ATOM 20 CB TRP A 2 4.699 0.128 8.120 1.00 63.11 C ATOM 21 CG TRP A 2 6.105 0.349 7.651 1.00 34.10 C ATOM 22 CD1 TRP A 2 6.769 1.542 7.583 1.00 5.41 C ATOM 23 CD2 TRP A 2 7.019 -0.647 7.181 1.00 34.24 C ATOM 24 NE1 TRP A 2 8.040 1.346 7.100 1.00 12.41 N ATOM 25 CE2 TRP A 2 8.219 0.011 6.846 1.00 51.01 C ATOM 26 CE3 TRP A 2 6.942 -2.032 7.012 1.00 53.21 C ATOM 27 CZ2 TRP A 2 9.329 -0.669 6.353 1.00 53.04 C ATOM 28 CZ3 TRP A 2 8.045 -2.706 6.521 1.00 61.05 C ATOM 29 CH2 TRP A 2 9.225 -2.024 6.197 1.00 50.34 C ATOM 0 H TRP A 2 4.630 0.651 5.276 1.00 74.30 H new ATOM 0 HA TRP A 2 2.668 0.237 7.429 1.00 2.33 H new ATOM 0 HB2 TRP A 2 4.557 0.640 9.072 1.00 63.11 H new ATOM 0 HB3 TRP A 2 4.548 -0.936 8.305 1.00 63.11 H new ATOM 0 HD1 TRP A 2 6.355 2.498 7.867 1.00 5.41 H new ATOM 0 HE1 TRP A 2 8.738 2.076 6.954 1.00 12.41 H new ATOM 0 HE3 TRP A 2 6.037 -2.567 7.260 1.00 53.21 H new ATOM 0 HZ2 TRP A 2 10.240 -0.145 6.103 1.00 53.04 H new ATOM 0 HZ3 TRP A 2 7.996 -3.776 6.385 1.00 61.05 H new ATOM 0 HH2 TRP A 2 10.070 -2.579 5.816 1.00 50.34 H new ATOM 39 N GLN A 3 2.857 2.699 8.090 1.00 20.42 N ATOM 40 CA GLN A 3 2.725 4.147 8.204 1.00 40.34 C ATOM 41 C GLN A 3 2.190 4.748 6.908 1.00 64.52 C ATOM 42 O GLN A 3 2.434 5.917 6.608 1.00 44.12 O ATOM 43 CB GLN A 3 4.074 4.778 8.554 1.00 13.42 C ATOM 44 CG GLN A 3 4.501 4.539 9.994 1.00 35.21 C ATOM 45 CD GLN A 3 5.594 5.490 10.443 1.00 32.10 C ATOM 46 OE1 GLN A 3 6.689 5.065 10.814 1.00 53.33 O ATOM 47 NE2 GLN A 3 5.302 6.785 10.411 1.00 11.43 N ATOM 0 H GLN A 3 2.345 2.171 8.797 1.00 20.42 H new ATOM 0 HA GLN A 3 2.015 4.360 9.003 1.00 40.34 H new ATOM 0 HB2 GLN A 3 4.837 4.378 7.886 1.00 13.42 H new ATOM 0 HB3 GLN A 3 4.022 5.851 8.372 1.00 13.42 H new ATOM 0 HG2 GLN A 3 3.637 4.650 10.649 1.00 35.21 H new ATOM 0 HG3 GLN A 3 4.852 3.512 10.100 1.00 35.21 H new ATOM 0 HE21 GLN A 3 4.382 7.093 10.096 1.00 11.43 H new ATOM 0 HE22 GLN A 3 5.998 7.472 10.701 1.00 11.43 H new ATOM 54 N ARG A 4 1.462 3.942 6.144 1.00 42.24 N ATOM 55 CA ARG A 4 0.894 4.394 4.880 1.00 43.13 C ATOM 56 C ARG A 4 -0.502 4.975 5.087 1.00 70.33 C ATOM 57 O ARG A 4 -0.861 5.986 4.481 1.00 3.33 O ATOM 58 CB ARG A 4 0.831 3.236 3.881 1.00 31.43 C ATOM 59 CG ARG A 4 1.948 3.262 2.849 1.00 4.11 C ATOM 60 CD ARG A 4 1.502 2.648 1.531 1.00 61.53 C ATOM 61 NE ARG A 4 2.519 2.787 0.492 1.00 23.43 N ATOM 62 CZ ARG A 4 2.752 3.919 -0.163 1.00 65.44 C ATOM 63 NH1 ARG A 4 2.045 5.006 0.114 1.00 51.22 N ATOM 64 NH2 ARG A 4 3.696 3.966 -1.095 1.00 43.55 N ATOM 0 H ARG A 4 1.251 2.972 6.378 1.00 42.24 H new ATOM 0 HA ARG A 4 1.540 5.176 4.481 1.00 43.13 H new ATOM 0 HB2 ARG A 4 0.873 2.293 4.427 1.00 31.43 H new ATOM 0 HB3 ARG A 4 -0.129 3.263 3.366 1.00 31.43 H new ATOM 0 HG2 ARG A 4 2.268 4.291 2.683 1.00 4.11 H new ATOM 0 HG3 ARG A 4 2.811 2.718 3.232 1.00 4.11 H new ATOM 0 HD2 ARG A 4 1.278 1.592 1.680 1.00 61.53 H new ATOM 0 HD3 ARG A 4 0.579 3.126 1.202 1.00 61.53 H new ATOM 0 HE ARG A 4 3.082 1.970 0.256 1.00 23.43 H new ATOM 0 HH11 ARG A 4 1.321 4.974 0.831 1.00 51.22 H new ATOM 0 HH12 ARG A 4 2.226 5.874 -0.390 1.00 51.22 H new ATOM 0 HH21 ARG A 4 4.243 3.132 -1.309 1.00 43.55 H new ATOM 0 HH22 ARG A 4 3.874 4.836 -1.597 1.00 43.55 H new ATOM 75 N ARG A 5 -1.284 4.331 5.948 1.00 34.14 N ATOM 76 CA ARG A 5 -2.640 4.783 6.234 1.00 34.13 C ATOM 77 C ARG A 5 -2.662 5.701 7.452 1.00 22.53 C ATOM 78 O ARG A 5 -3.697 6.272 7.793 1.00 41.22 O ATOM 79 CB ARG A 5 -3.561 3.585 6.469 1.00 14.32 C ATOM 80 CG ARG A 5 -4.437 3.246 5.273 1.00 11.24 C ATOM 81 CD ARG A 5 -4.528 1.743 5.058 1.00 4.22 C ATOM 82 NE ARG A 5 -3.214 1.135 4.871 1.00 63.43 N ATOM 83 CZ ARG A 5 -2.575 1.112 3.707 1.00 11.40 C ATOM 84 NH1 ARG A 5 -3.126 1.659 2.633 1.00 62.32 N ATOM 85 NH2 ARG A 5 -1.381 0.540 3.616 1.00 0.42 N ATOM 0 H ARG A 5 -1.001 3.495 6.459 1.00 34.14 H new ATOM 0 HA ARG A 5 -2.998 5.344 5.371 1.00 34.13 H new ATOM 0 HB2 ARG A 5 -2.955 2.715 6.723 1.00 14.32 H new ATOM 0 HB3 ARG A 5 -4.198 3.791 7.329 1.00 14.32 H new ATOM 0 HG2 ARG A 5 -5.436 3.654 5.425 1.00 11.24 H new ATOM 0 HG3 ARG A 5 -4.032 3.719 4.378 1.00 11.24 H new ATOM 0 HD2 ARG A 5 -5.021 1.284 5.915 1.00 4.22 H new ATOM 0 HD3 ARG A 5 -5.149 1.539 4.186 1.00 4.22 H new ATOM 0 HE ARG A 5 -2.762 0.705 5.678 1.00 63.43 H new ATOM 0 HH11 ARG A 5 -4.044 2.099 2.699 1.00 62.32 H new ATOM 0 HH12 ARG A 5 -2.632 1.640 1.741 1.00 62.32 H new ATOM 0 HH21 ARG A 5 -0.954 0.118 4.440 1.00 0.42 H new ATOM 0 HH22 ARG A 5 -0.891 0.523 2.722 1.00 0.42 H new ATOM 96 N GLN A 6 -1.511 5.838 8.104 1.00 52.41 N ATOM 97 CA GLN A 6 -1.399 6.686 9.285 1.00 3.43 C ATOM 98 C GLN A 6 -1.831 8.114 8.973 1.00 14.13 C ATOM 99 O GLN A 6 -2.225 8.863 9.867 1.00 41.13 O ATOM 100 CB GLN A 6 0.038 6.677 9.809 1.00 63.33 C ATOM 101 CG GLN A 6 1.055 7.198 8.807 1.00 72.11 C ATOM 102 CD GLN A 6 1.278 8.693 8.923 1.00 24.04 C ATOM 103 OE1 GLN A 6 0.569 9.382 9.658 1.00 33.33 O ATOM 104 NE2 GLN A 6 2.266 9.203 8.197 1.00 43.13 N ATOM 0 H GLN A 6 -0.644 5.373 7.834 1.00 52.41 H new ATOM 0 HA GLN A 6 -2.061 6.287 10.053 1.00 3.43 H new ATOM 0 HB2 GLN A 6 0.089 7.282 10.714 1.00 63.33 H new ATOM 0 HB3 GLN A 6 0.307 5.659 10.091 1.00 63.33 H new ATOM 0 HG2 GLN A 6 2.003 6.681 8.955 1.00 72.11 H new ATOM 0 HG3 GLN A 6 0.718 6.962 7.798 1.00 72.11 H new ATOM 0 HE21 GLN A 6 2.828 8.595 7.602 1.00 43.13 H new ATOM 0 HE22 GLN A 6 2.463 10.203 8.235 1.00 43.13 H new ATOM 111 N ARG A 7 -1.753 8.485 7.699 1.00 42.15 N ATOM 112 CA ARG A 7 -2.135 9.825 7.269 1.00 64.43 C ATOM 113 C ARG A 7 -3.651 9.946 7.147 1.00 32.31 C ATOM 114 O ARG A 7 -4.200 11.048 7.176 1.00 1.22 O ATOM 115 CB ARG A 7 -1.477 10.161 5.930 1.00 31.45 C ATOM 116 CG ARG A 7 -0.073 10.729 6.067 1.00 63.51 C ATOM 117 CD ARG A 7 0.826 10.273 4.929 1.00 12.50 C ATOM 118 NE ARG A 7 2.170 9.938 5.394 1.00 55.45 N ATOM 119 CZ ARG A 7 3.117 10.843 5.617 1.00 45.51 C ATOM 120 NH1 ARG A 7 2.867 12.130 5.421 1.00 23.35 N ATOM 121 NH2 ARG A 7 4.315 10.461 6.039 1.00 11.35 N ATOM 0 H ARG A 7 -1.429 7.877 6.947 1.00 42.15 H new ATOM 0 HA ARG A 7 -1.791 10.533 8.023 1.00 64.43 H new ATOM 0 HB2 ARG A 7 -1.437 9.260 5.318 1.00 31.45 H new ATOM 0 HB3 ARG A 7 -2.101 10.880 5.399 1.00 31.45 H new ATOM 0 HG2 ARG A 7 -0.120 11.818 6.081 1.00 63.51 H new ATOM 0 HG3 ARG A 7 0.356 10.416 7.019 1.00 63.51 H new ATOM 0 HD2 ARG A 7 0.383 9.403 4.443 1.00 12.50 H new ATOM 0 HD3 ARG A 7 0.888 11.061 4.178 1.00 12.50 H new ATOM 0 HE ARG A 7 2.393 8.956 5.556 1.00 55.45 H new ATOM 0 HH11 ARG A 7 1.946 12.427 5.098 1.00 23.35 H new ATOM 0 HH12 ARG A 7 3.595 12.823 5.593 1.00 23.35 H new ATOM 0 HH21 ARG A 7 4.510 9.472 6.193 1.00 11.35 H new ATOM 0 HH22 ARG A 7 5.041 11.157 6.210 1.00 11.35 H new ATOM 132 N ARG A 8 -4.321 8.806 7.010 1.00 62.44 N ATOM 133 CA ARG A 8 -5.773 8.784 6.882 1.00 53.33 C ATOM 134 C ARG A 8 -6.435 8.543 8.235 1.00 30.32 C ATOM 135 O ARG A 8 -7.491 9.102 8.530 1.00 0.22 O ATOM 136 CB ARG A 8 -6.202 7.701 5.891 1.00 41.33 C ATOM 137 CG ARG A 8 -6.324 8.197 4.460 1.00 73.25 C ATOM 138 CD ARG A 8 -5.592 7.285 3.489 1.00 22.25 C ATOM 139 NE ARG A 8 -5.255 7.968 2.243 1.00 71.32 N ATOM 140 CZ ARG A 8 -4.904 7.336 1.129 1.00 62.44 C ATOM 141 NH1 ARG A 8 -4.846 6.012 1.106 1.00 14.21 N ATOM 142 NH2 ARG A 8 -4.613 8.029 0.036 1.00 14.32 N ATOM 0 H ARG A 8 -3.881 7.886 6.985 1.00 62.44 H new ATOM 0 HA ARG A 8 -6.095 9.756 6.509 1.00 53.33 H new ATOM 0 HB2 ARG A 8 -5.480 6.885 5.923 1.00 41.33 H new ATOM 0 HB3 ARG A 8 -7.161 7.291 6.207 1.00 41.33 H new ATOM 0 HG2 ARG A 8 -7.377 8.255 4.183 1.00 73.25 H new ATOM 0 HG3 ARG A 8 -5.919 9.206 4.388 1.00 73.25 H new ATOM 0 HD2 ARG A 8 -4.680 6.915 3.957 1.00 22.25 H new ATOM 0 HD3 ARG A 8 -6.213 6.416 3.270 1.00 22.25 H new ATOM 0 HE ARG A 8 -5.291 8.987 2.227 1.00 71.32 H new ATOM 0 HH11 ARG A 8 -5.071 5.477 1.945 1.00 14.21 H new ATOM 0 HH12 ARG A 8 -4.576 5.528 0.250 1.00 14.21 H new ATOM 0 HH21 ARG A 8 -4.659 9.048 0.051 1.00 14.32 H new ATOM 0 HH22 ARG A 8 -4.343 7.543 -0.819 1.00 14.32 H new ATOM 153 N GLY A 9 -5.806 7.705 9.054 1.00 4.12 N ATOM 154 CA GLY A 9 -6.349 7.404 10.367 1.00 74.02 C ATOM 155 C GLY A 9 -6.554 5.918 10.582 1.00 53.31 C ATOM 156 O GLY A 9 -7.245 5.508 11.514 1.00 73.32 O ATOM 0 H GLY A 9 -4.931 7.230 8.832 1.00 4.12 H new ATOM 0 HA2 GLY A 9 -5.675 7.789 11.132 1.00 74.02 H new ATOM 0 HA3 GLY A 9 -7.301 7.921 10.490 1.00 74.02 H new ATOM 160 N GLU A 10 -5.955 5.108 9.715 1.00 13.55 N ATOM 161 CA GLU A 10 -6.079 3.658 9.813 1.00 31.14 C ATOM 162 C GLU A 10 -4.720 3.012 10.076 1.00 42.03 C ATOM 163 O GLU A 10 -4.641 1.910 10.616 1.00 51.52 O ATOM 164 CB GLU A 10 -6.687 3.087 8.531 1.00 12.14 C ATOM 165 CG GLU A 10 -8.155 3.433 8.347 1.00 13.14 C ATOM 166 CD GLU A 10 -8.532 3.620 6.890 1.00 75.24 C ATOM 167 OE1 GLU A 10 -8.114 2.787 6.058 1.00 64.04 O ATOM 168 OE2 GLU A 10 -9.244 4.598 6.582 1.00 72.13 O ATOM 0 H GLU A 10 -5.379 5.431 8.937 1.00 13.55 H new ATOM 0 HA GLU A 10 -6.739 3.432 10.651 1.00 31.14 H new ATOM 0 HB2 GLU A 10 -6.125 3.460 7.675 1.00 12.14 H new ATOM 0 HB3 GLU A 10 -6.576 2.003 8.538 1.00 12.14 H new ATOM 0 HG2 GLU A 10 -8.768 2.641 8.778 1.00 13.14 H new ATOM 0 HG3 GLU A 10 -8.381 4.347 8.897 1.00 13.14 H new ATOM 173 N GLU A 11 -3.657 3.709 9.690 1.00 14.13 N ATOM 174 CA GLU A 11 -2.303 3.203 9.882 1.00 31.03 C ATOM 175 C GLU A 11 -1.993 2.084 8.891 1.00 61.43 C ATOM 176 O GLU A 11 -1.091 2.206 8.063 1.00 14.32 O ATOM 177 CB GLU A 11 -2.123 2.695 11.314 1.00 71.21 C ATOM 178 CG GLU A 11 -0.685 2.751 11.804 1.00 50.21 C ATOM 179 CD GLU A 11 -0.360 1.640 12.784 1.00 13.11 C ATOM 180 OE1 GLU A 11 -0.896 0.525 12.615 1.00 61.21 O ATOM 181 OE2 GLU A 11 0.431 1.885 13.718 1.00 74.42 O ATOM 0 H GLU A 11 -3.707 4.624 9.243 1.00 14.13 H new ATOM 0 HA GLU A 11 -1.608 4.024 9.705 1.00 31.03 H new ATOM 0 HB2 GLU A 11 -2.749 3.287 11.982 1.00 71.21 H new ATOM 0 HB3 GLU A 11 -2.478 1.666 11.373 1.00 71.21 H new ATOM 0 HG2 GLU A 11 -0.011 2.686 10.950 1.00 50.21 H new ATOM 0 HG3 GLU A 11 -0.504 3.715 12.280 1.00 50.21 H new ATOM 186 N ARG A 12 -2.748 0.994 8.984 1.00 65.55 N ATOM 187 CA ARG A 12 -2.555 -0.147 8.098 1.00 43.14 C ATOM 188 C ARG A 12 -3.885 -0.615 7.516 1.00 55.01 C ATOM 189 O ARG A 12 -4.945 -0.390 8.100 1.00 24.12 O ATOM 190 CB ARG A 12 -1.883 -1.297 8.852 1.00 41.33 C ATOM 191 CG ARG A 12 -0.508 -0.947 9.397 1.00 14.31 C ATOM 192 CD ARG A 12 0.581 -1.213 8.369 1.00 51.41 C ATOM 193 NE ARG A 12 1.823 -1.661 8.992 1.00 12.11 N ATOM 194 CZ ARG A 12 2.042 -2.913 9.379 1.00 13.02 C ATOM 195 NH1 ARG A 12 1.106 -3.836 9.206 1.00 1.13 N ATOM 196 NH2 ARG A 12 3.199 -3.244 9.939 1.00 54.04 N ATOM 0 H ARG A 12 -3.499 0.877 9.664 1.00 65.55 H new ATOM 0 HA ARG A 12 -1.910 0.167 7.277 1.00 43.14 H new ATOM 0 HB2 ARG A 12 -2.525 -1.603 9.678 1.00 41.33 H new ATOM 0 HB3 ARG A 12 -1.793 -2.154 8.185 1.00 41.33 H new ATOM 0 HG2 ARG A 12 -0.487 0.103 9.688 1.00 14.31 H new ATOM 0 HG3 ARG A 12 -0.312 -1.531 10.296 1.00 14.31 H new ATOM 0 HD2 ARG A 12 0.236 -1.969 7.663 1.00 51.41 H new ATOM 0 HD3 ARG A 12 0.769 -0.304 7.797 1.00 51.41 H new ATOM 0 HE ARG A 12 2.563 -0.975 9.138 1.00 12.11 H new ATOM 0 HH11 ARG A 12 0.216 -3.585 8.775 1.00 1.13 H new ATOM 0 HH12 ARG A 12 1.276 -4.797 9.504 1.00 1.13 H new ATOM 0 HH21 ARG A 12 3.922 -2.537 10.073 1.00 54.04 H new ATOM 0 HH22 ARG A 12 3.365 -4.206 10.236 1.00 54.04 H new ATOM 207 N LYS A 13 -3.822 -1.265 6.359 1.00 52.50 N ATOM 208 CA LYS A 13 -5.021 -1.767 5.696 1.00 63.23 C ATOM 209 C LYS A 13 -5.710 -2.827 6.548 1.00 51.14 C ATOM 210 O LYS A 13 -5.057 -3.698 7.121 1.00 51.31 O ATOM 211 CB LYS A 13 -4.666 -2.349 4.326 1.00 25.53 C ATOM 212 CG LYS A 13 -4.181 -3.787 4.384 1.00 53.24 C ATOM 213 CD LYS A 13 -2.869 -3.904 5.141 1.00 31.10 C ATOM 214 CE LYS A 13 -1.750 -3.153 4.436 1.00 74.34 C ATOM 215 NZ LYS A 13 -0.444 -3.316 5.135 1.00 42.35 N ATOM 0 H LYS A 13 -2.953 -1.457 5.860 1.00 52.50 H new ATOM 0 HA LYS A 13 -5.708 -0.932 5.561 1.00 63.23 H new ATOM 0 HB2 LYS A 13 -5.542 -2.296 3.680 1.00 25.53 H new ATOM 0 HB3 LYS A 13 -3.893 -1.732 3.867 1.00 25.53 H new ATOM 0 HG2 LYS A 13 -4.937 -4.407 4.866 1.00 53.24 H new ATOM 0 HG3 LYS A 13 -4.053 -4.170 3.371 1.00 53.24 H new ATOM 0 HD2 LYS A 13 -2.993 -3.511 6.150 1.00 31.10 H new ATOM 0 HD3 LYS A 13 -2.597 -4.955 5.240 1.00 31.10 H new ATOM 0 HE2 LYS A 13 -1.661 -3.513 3.411 1.00 74.34 H new ATOM 0 HE3 LYS A 13 -2.002 -2.094 4.381 1.00 74.34 H new ATOM 0 HZ1 LYS A 13 0.195 -2.542 4.862 1.00 42.35 H new ATOM 0 HZ2 LYS A 13 -0.596 -3.294 6.164 1.00 42.35 H new ATOM 0 HZ3 LYS A 13 -0.018 -4.226 4.868 1.00 42.35 H new ATOM 225 N ALA A 14 -7.036 -2.748 6.625 1.00 21.33 N ATOM 226 CA ALA A 14 -7.813 -3.704 7.403 1.00 61.32 C ATOM 227 C ALA A 14 -9.157 -3.987 6.740 1.00 21.12 C ATOM 228 O ALA A 14 -9.644 -3.216 5.915 1.00 72.54 O ATOM 229 CB ALA A 14 -8.020 -3.187 8.820 1.00 42.11 C ATOM 0 H ALA A 14 -7.593 -2.032 6.158 1.00 21.33 H new ATOM 0 HA ALA A 14 -7.254 -4.639 7.447 1.00 61.32 H new ATOM 0 HB1 ALA A 14 -8.602 -3.911 9.390 1.00 42.11 H new ATOM 0 HB2 ALA A 14 -7.052 -3.042 9.299 1.00 42.11 H new ATOM 0 HB3 ALA A 14 -8.555 -2.238 8.786 1.00 42.11 H new ATOM 235 N PRO A 15 -9.772 -5.122 7.107 1.00 24.53 N ATOM 236 CA PRO A 15 -11.068 -5.533 6.560 1.00 24.34 C ATOM 237 C PRO A 15 -12.209 -4.644 7.041 1.00 62.41 C ATOM 238 O PRO A 15 -13.040 -5.065 7.845 1.00 1.15 O ATOM 239 CB PRO A 15 -11.240 -6.959 7.091 1.00 73.53 C ATOM 240 CG PRO A 15 -10.417 -7.003 8.331 1.00 65.13 C ATOM 241 CD PRO A 15 -9.248 -6.089 8.087 1.00 2.52 C ATOM 0 HA PRO A 15 -11.093 -5.462 5.473 1.00 24.34 H new ATOM 0 HB2 PRO A 15 -12.286 -7.179 7.302 1.00 73.53 H new ATOM 0 HB3 PRO A 15 -10.900 -7.696 6.364 1.00 73.53 H new ATOM 0 HG2 PRO A 15 -10.995 -6.674 9.195 1.00 65.13 H new ATOM 0 HG3 PRO A 15 -10.081 -8.019 8.540 1.00 65.13 H new ATOM 0 HD2 PRO A 15 -8.924 -5.597 9.004 1.00 2.52 H new ATOM 0 HD3 PRO A 15 -8.388 -6.632 7.696 1.00 2.52 H new TER 246 PRO A 15