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 Set 1.1: A 3 GLN : amide:sc= 0.523 X(o=0.52,f=0.65) USER MOD Set 1.2: A 6 GLN : amide:sc= 0.00026 X(o=0.52,f=0.65) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -140:sc= 0 (180deg=-0.211) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.907 0.870 2.278 1.00 52.14 N ATOM 2 CA MET A 1 4.054 -0.186 2.811 1.00 32.12 C ATOM 3 C MET A 1 3.573 0.162 4.216 1.00 40.51 C ATOM 4 O MET A 1 2.371 0.187 4.481 1.00 2.24 O ATOM 5 CB MET A 1 4.808 -1.517 2.831 1.00 3.40 C ATOM 6 CG MET A 1 4.900 -2.184 1.469 1.00 3.24 C ATOM 7 SD MET A 1 5.871 -3.703 1.504 1.00 31.43 S ATOM 8 CE MET A 1 6.666 -3.634 -0.100 1.00 51.13 C ATOM 0 H1 MET A 1 4.690 1.017 1.271 1.00 52.14 H new ATOM 0 H2 MET A 1 4.735 1.752 2.801 1.00 52.14 H new ATOM 0 H3 MET A 1 5.905 0.595 2.381 1.00 52.14 H new ATOM 0 HA MET A 1 3.184 -0.280 2.162 1.00 32.12 H new ATOM 0 HB2 MET A 1 5.815 -1.349 3.213 1.00 3.40 H new ATOM 0 HB3 MET A 1 4.313 -2.195 3.526 1.00 3.40 H new ATOM 0 HG2 MET A 1 3.896 -2.408 1.110 1.00 3.24 H new ATOM 0 HG3 MET A 1 5.346 -1.489 0.758 1.00 3.24 H new ATOM 0 HE1 MET A 1 7.303 -4.509 -0.228 1.00 51.13 H new ATOM 0 HE2 MET A 1 5.907 -3.620 -0.882 1.00 51.13 H new ATOM 0 HE3 MET A 1 7.272 -2.731 -0.167 1.00 51.13 H new ATOM 16 N TRP A 2 4.517 0.429 5.110 1.00 21.00 N ATOM 17 CA TRP A 2 4.189 0.775 6.488 1.00 44.34 C ATOM 18 C TRP A 2 3.900 2.266 6.622 1.00 41.31 C ATOM 19 O TRP A 2 4.463 3.083 5.893 1.00 21.21 O ATOM 20 CB TRP A 2 5.333 0.379 7.423 1.00 52.24 C ATOM 21 CG TRP A 2 5.674 -1.079 7.359 1.00 12.42 C ATOM 22 CD1 TRP A 2 4.811 -2.113 7.128 1.00 23.35 C ATOM 23 CD2 TRP A 2 6.969 -1.664 7.528 1.00 5.14 C ATOM 24 NE1 TRP A 2 5.493 -3.306 7.145 1.00 23.20 N ATOM 25 CE2 TRP A 2 6.818 -3.058 7.389 1.00 74.13 C ATOM 26 CE3 TRP A 2 8.242 -1.147 7.783 1.00 63.23 C ATOM 27 CZ2 TRP A 2 7.893 -3.937 7.496 1.00 51.54 C ATOM 28 CZ3 TRP A 2 9.307 -2.021 7.891 1.00 13.14 C ATOM 29 CH2 TRP A 2 9.127 -3.403 7.746 1.00 34.31 C ATOM 0 H TRP A 2 5.516 0.413 4.906 1.00 21.00 H new ATOM 0 HA TRP A 2 3.292 0.223 6.770 1.00 44.34 H new ATOM 0 HB2 TRP A 2 6.218 0.963 7.171 1.00 52.24 H new ATOM 0 HB3 TRP A 2 5.062 0.637 8.447 1.00 52.24 H new ATOM 0 HD1 TRP A 2 3.750 -2.008 6.957 1.00 23.35 H new ATOM 0 HE1 TRP A 2 5.080 -4.227 6.999 1.00 23.20 H new ATOM 0 HE3 TRP A 2 8.391 -0.083 7.894 1.00 63.23 H new ATOM 0 HZ2 TRP A 2 7.757 -5.003 7.385 1.00 51.54 H new ATOM 0 HZ3 TRP A 2 10.295 -1.632 8.091 1.00 13.14 H new ATOM 0 HH2 TRP A 2 9.980 -4.060 7.833 1.00 34.31 H new ATOM 39 N GLN A 3 3.020 2.613 7.555 1.00 42.03 N ATOM 40 CA GLN A 3 2.658 4.008 7.781 1.00 64.21 C ATOM 41 C GLN A 3 2.081 4.634 6.516 1.00 20.54 C ATOM 42 O GLN A 3 2.292 5.816 6.245 1.00 24.01 O ATOM 43 CB GLN A 3 3.877 4.804 8.249 1.00 41.11 C ATOM 44 CG GLN A 3 4.543 4.227 9.488 1.00 43.43 C ATOM 45 CD GLN A 3 5.455 5.222 10.178 1.00 41.43 C ATOM 46 OE1 GLN A 3 5.258 5.555 11.348 1.00 30.05 O ATOM 47 NE2 GLN A 3 6.460 5.703 9.456 1.00 45.30 N ATOM 0 H GLN A 3 2.545 1.949 8.166 1.00 42.03 H new ATOM 0 HA GLN A 3 1.894 4.037 8.558 1.00 64.21 H new ATOM 0 HB2 GLN A 3 4.607 4.844 7.440 1.00 41.11 H new ATOM 0 HB3 GLN A 3 3.573 5.830 8.455 1.00 41.11 H new ATOM 0 HG2 GLN A 3 3.775 3.898 10.188 1.00 43.43 H new ATOM 0 HG3 GLN A 3 5.119 3.345 9.209 1.00 43.43 H new ATOM 0 HE21 GLN A 3 6.585 5.399 8.490 1.00 45.30 H new ATOM 0 HE22 GLN A 3 7.107 6.376 9.867 1.00 45.30 H new ATOM 54 N ARG A 4 1.355 3.832 5.743 1.00 61.44 N ATOM 55 CA ARG A 4 0.750 4.307 4.505 1.00 53.21 C ATOM 56 C ARG A 4 -0.649 4.860 4.761 1.00 72.32 C ATOM 57 O ARG A 4 -1.091 5.792 4.088 1.00 42.12 O ATOM 58 CB ARG A 4 0.684 3.175 3.479 1.00 53.55 C ATOM 59 CG ARG A 4 1.824 3.195 2.475 1.00 34.44 C ATOM 60 CD ARG A 4 1.388 2.653 1.124 1.00 54.12 C ATOM 61 NE ARG A 4 2.305 3.040 0.055 1.00 72.40 N ATOM 62 CZ ARG A 4 2.343 2.448 -1.133 1.00 14.11 C ATOM 63 NH1 ARG A 4 1.517 1.447 -1.404 1.00 20.22 N ATOM 64 NH2 ARG A 4 3.207 2.858 -2.053 1.00 54.05 N ATOM 0 H ARG A 4 1.172 2.851 5.953 1.00 61.44 H new ATOM 0 HA ARG A 4 1.372 5.110 4.110 1.00 53.21 H new ATOM 0 HB2 ARG A 4 0.690 2.220 4.004 1.00 53.55 H new ATOM 0 HB3 ARG A 4 -0.263 3.238 2.942 1.00 53.55 H new ATOM 0 HG2 ARG A 4 2.189 4.215 2.358 1.00 34.44 H new ATOM 0 HG3 ARG A 4 2.655 2.601 2.855 1.00 34.44 H new ATOM 0 HD2 ARG A 4 1.327 1.566 1.173 1.00 54.12 H new ATOM 0 HD3 ARG A 4 0.387 3.019 0.893 1.00 54.12 H new ATOM 0 HE ARG A 4 2.953 3.808 0.231 1.00 72.40 H new ATOM 0 HH11 ARG A 4 0.851 1.130 -0.699 1.00 20.22 H new ATOM 0 HH12 ARG A 4 1.548 0.993 -2.317 1.00 20.22 H new ATOM 0 HH21 ARG A 4 3.843 3.629 -1.848 1.00 54.05 H new ATOM 0 HH22 ARG A 4 3.235 2.402 -2.965 1.00 54.05 H new ATOM 75 N ARG A 5 -1.341 4.280 5.735 1.00 21.54 N ATOM 76 CA ARG A 5 -2.690 4.713 6.078 1.00 31.14 C ATOM 77 C ARG A 5 -2.671 5.645 7.286 1.00 53.20 C ATOM 78 O ARG A 5 -3.697 6.212 7.660 1.00 15.21 O ATOM 79 CB ARG A 5 -3.579 3.502 6.369 1.00 21.33 C ATOM 80 CG ARG A 5 -4.288 2.958 5.139 1.00 63.41 C ATOM 81 CD ARG A 5 -5.556 2.208 5.515 1.00 72.24 C ATOM 82 NE ARG A 5 -6.747 3.041 5.368 1.00 5.30 N ATOM 83 CZ ARG A 5 -7.356 3.255 4.208 1.00 13.34 C ATOM 84 NH1 ARG A 5 -6.888 2.701 3.097 1.00 23.51 N ATOM 85 NH2 ARG A 5 -8.435 4.024 4.155 1.00 45.44 N ATOM 0 H ARG A 5 -0.989 3.508 6.301 1.00 21.54 H new ATOM 0 HA ARG A 5 -3.097 5.258 5.226 1.00 31.14 H new ATOM 0 HB2 ARG A 5 -2.970 2.711 6.806 1.00 21.33 H new ATOM 0 HB3 ARG A 5 -4.324 3.780 7.115 1.00 21.33 H new ATOM 0 HG2 ARG A 5 -4.535 3.780 4.467 1.00 63.41 H new ATOM 0 HG3 ARG A 5 -3.618 2.292 4.595 1.00 63.41 H new ATOM 0 HD2 ARG A 5 -5.653 1.322 4.887 1.00 72.24 H new ATOM 0 HD3 ARG A 5 -5.480 1.862 6.546 1.00 72.24 H new ATOM 0 HE ARG A 5 -7.132 3.483 6.203 1.00 5.30 H new ATOM 0 HH11 ARG A 5 -6.058 2.109 3.133 1.00 23.51 H new ATOM 0 HH12 ARG A 5 -7.358 2.867 2.207 1.00 23.51 H new ATOM 0 HH21 ARG A 5 -8.798 4.452 5.006 1.00 45.44 H new ATOM 0 HH22 ARG A 5 -8.902 4.187 3.263 1.00 45.44 H new ATOM 96 N GLN A 6 -1.497 5.798 7.891 1.00 3.13 N ATOM 97 CA GLN A 6 -1.346 6.661 9.057 1.00 11.12 C ATOM 98 C GLN A 6 -1.791 8.085 8.742 1.00 1.34 C ATOM 99 O GLN A 6 -2.202 8.828 9.633 1.00 22.22 O ATOM 100 CB GLN A 6 0.109 6.662 9.531 1.00 12.42 C ATOM 101 CG GLN A 6 0.283 6.170 10.959 1.00 64.12 C ATOM 102 CD GLN A 6 1.676 6.430 11.499 1.00 23.31 C ATOM 103 OE1 GLN A 6 2.046 7.573 11.769 1.00 1.44 O ATOM 104 NE2 GLN A 6 2.456 5.368 11.660 1.00 3.04 N ATOM 0 H GLN A 6 -0.638 5.336 7.593 1.00 3.13 H new ATOM 0 HA GLN A 6 -1.980 6.269 9.852 1.00 11.12 H new ATOM 0 HB2 GLN A 6 0.700 6.034 8.864 1.00 12.42 H new ATOM 0 HB3 GLN A 6 0.507 7.674 9.453 1.00 12.42 H new ATOM 0 HG2 GLN A 6 -0.449 6.661 11.600 1.00 64.12 H new ATOM 0 HG3 GLN A 6 0.075 5.101 10.999 1.00 64.12 H new ATOM 0 HE21 GLN A 6 2.108 4.439 11.423 1.00 3.04 H new ATOM 0 HE22 GLN A 6 3.403 5.481 12.021 1.00 3.04 H new ATOM 111 N ARG A 7 -1.708 8.457 7.470 1.00 75.33 N ATOM 112 CA ARG A 7 -2.101 9.794 7.037 1.00 0.31 C ATOM 113 C ARG A 7 -3.620 9.914 6.958 1.00 4.24 C ATOM 114 O ARG A 7 -4.167 11.017 6.958 1.00 31.42 O ATOM 115 CB ARG A 7 -1.482 10.115 5.677 1.00 54.33 C ATOM 116 CG ARG A 7 -0.065 10.657 5.765 1.00 53.03 C ATOM 117 CD ARG A 7 0.794 10.160 4.612 1.00 1.24 C ATOM 118 NE ARG A 7 2.103 9.697 5.066 1.00 11.11 N ATOM 119 CZ ARG A 7 3.123 10.510 5.318 1.00 15.54 C ATOM 120 NH1 ARG A 7 2.985 11.819 5.162 1.00 34.41 N ATOM 121 NH2 ARG A 7 4.283 10.013 5.727 1.00 21.34 N ATOM 0 H ARG A 7 -1.372 7.852 6.720 1.00 75.33 H new ATOM 0 HA ARG A 7 -1.735 10.510 7.773 1.00 0.31 H new ATOM 0 HB2 ARG A 7 -1.479 9.212 5.066 1.00 54.33 H new ATOM 0 HB3 ARG A 7 -2.110 10.844 5.165 1.00 54.33 H new ATOM 0 HG2 ARG A 7 -0.090 11.747 5.758 1.00 53.03 H new ATOM 0 HG3 ARG A 7 0.383 10.354 6.711 1.00 53.03 H new ATOM 0 HD2 ARG A 7 0.279 9.347 4.100 1.00 1.24 H new ATOM 0 HD3 ARG A 7 0.925 10.962 3.885 1.00 1.24 H new ATOM 0 HE ARG A 7 2.241 8.695 5.197 1.00 11.11 H new ATOM 0 HH11 ARG A 7 2.094 12.204 4.848 1.00 34.41 H new ATOM 0 HH12 ARG A 7 3.770 12.441 5.356 1.00 34.41 H new ATOM 0 HH21 ARG A 7 4.392 9.006 5.848 1.00 21.34 H new ATOM 0 HH22 ARG A 7 5.066 10.638 5.920 1.00 21.34 H new ATOM 132 N ARG A 8 -4.297 8.771 6.891 1.00 63.24 N ATOM 133 CA ARG A 8 -5.752 8.749 6.810 1.00 62.25 C ATOM 134 C ARG A 8 -6.372 8.576 8.194 1.00 35.32 C ATOM 135 O ARG A 8 -7.434 9.125 8.484 1.00 13.25 O ATOM 136 CB ARG A 8 -6.216 7.621 5.887 1.00 21.30 C ATOM 137 CG ARG A 8 -6.453 8.065 4.453 1.00 21.13 C ATOM 138 CD ARG A 8 -5.767 7.137 3.462 1.00 42.14 C ATOM 139 NE ARG A 8 -5.498 7.799 2.189 1.00 72.15 N ATOM 140 CZ ARG A 8 -4.730 7.279 1.238 1.00 52.22 C ATOM 141 NH1 ARG A 8 -4.158 6.096 1.417 1.00 34.02 N ATOM 142 NH2 ARG A 8 -4.532 7.942 0.106 1.00 12.50 N ATOM 0 H ARG A 8 -3.860 7.849 6.891 1.00 63.24 H new ATOM 0 HA ARG A 8 -6.082 9.704 6.400 1.00 62.25 H new ATOM 0 HB2 ARG A 8 -5.469 6.827 5.894 1.00 21.30 H new ATOM 0 HB3 ARG A 8 -7.138 7.195 6.283 1.00 21.30 H new ATOM 0 HG2 ARG A 8 -7.524 8.088 4.250 1.00 21.13 H new ATOM 0 HG3 ARG A 8 -6.081 9.081 4.319 1.00 21.13 H new ATOM 0 HD2 ARG A 8 -4.830 6.779 3.889 1.00 42.14 H new ATOM 0 HD3 ARG A 8 -6.394 6.262 3.290 1.00 42.14 H new ATOM 0 HE ARG A 8 -5.923 8.711 2.021 1.00 72.15 H new ATOM 0 HH11 ARG A 8 -4.307 5.584 2.286 1.00 34.02 H new ATOM 0 HH12 ARG A 8 -3.569 5.699 0.685 1.00 34.02 H new ATOM 0 HH21 ARG A 8 -4.970 8.852 -0.035 1.00 12.50 H new ATOM 0 HH22 ARG A 8 -3.942 7.541 -0.623 1.00 12.50 H new ATOM 153 N GLY A 9 -5.698 7.807 9.045 1.00 64.14 N ATOM 154 CA GLY A 9 -6.198 7.575 10.388 1.00 22.22 C ATOM 155 C GLY A 9 -6.401 6.102 10.684 1.00 64.31 C ATOM 156 O GLY A 9 -7.070 5.745 11.653 1.00 21.13 O ATOM 0 H GLY A 9 -4.817 7.342 8.829 1.00 64.14 H new ATOM 0 HA2 GLY A 9 -5.498 7.995 11.111 1.00 22.22 H new ATOM 0 HA3 GLY A 9 -7.143 8.102 10.517 1.00 22.22 H new ATOM 160 N GLU A 10 -5.824 5.247 9.846 1.00 31.14 N ATOM 161 CA GLU A 10 -5.948 3.804 10.022 1.00 24.31 C ATOM 162 C GLU A 10 -4.577 3.158 10.200 1.00 3.32 C ATOM 163 O GLU A 10 -4.475 1.977 10.530 1.00 31.24 O ATOM 164 CB GLU A 10 -6.666 3.182 8.824 1.00 55.32 C ATOM 165 CG GLU A 10 -8.162 3.444 8.807 1.00 14.42 C ATOM 166 CD GLU A 10 -8.873 2.697 7.695 1.00 41.40 C ATOM 167 OE1 GLU A 10 -8.309 1.701 7.194 1.00 62.45 O ATOM 168 OE2 GLU A 10 -9.993 3.108 7.324 1.00 71.21 O ATOM 0 H GLU A 10 -5.267 5.528 9.039 1.00 31.14 H new ATOM 0 HA GLU A 10 -6.535 3.622 10.922 1.00 24.31 H new ATOM 0 HB2 GLU A 10 -6.227 3.572 7.906 1.00 55.32 H new ATOM 0 HB3 GLU A 10 -6.494 2.106 8.827 1.00 55.32 H new ATOM 0 HG2 GLU A 10 -8.589 3.152 9.766 1.00 14.42 H new ATOM 0 HG3 GLU A 10 -8.338 4.513 8.692 1.00 14.42 H new ATOM 173 N GLU A 11 -3.526 3.942 9.979 1.00 55.33 N ATOM 174 CA GLU A 11 -2.162 3.445 10.113 1.00 62.14 C ATOM 175 C GLU A 11 -1.804 2.518 8.955 1.00 75.31 C ATOM 176 O GLU A 11 -0.895 2.802 8.176 1.00 61.14 O ATOM 177 CB GLU A 11 -1.993 2.708 11.443 1.00 35.40 C ATOM 178 CG GLU A 11 -2.680 3.394 12.611 1.00 0.12 C ATOM 179 CD GLU A 11 -2.434 4.890 12.637 1.00 14.13 C ATOM 180 OE1 GLU A 11 -1.386 5.310 13.171 1.00 50.24 O ATOM 181 OE2 GLU A 11 -3.289 5.641 12.122 1.00 3.41 O ATOM 0 H GLU A 11 -3.593 4.923 9.707 1.00 55.33 H new ATOM 0 HA GLU A 11 -1.487 4.301 10.092 1.00 62.14 H new ATOM 0 HB2 GLU A 11 -2.390 1.698 11.342 1.00 35.40 H new ATOM 0 HB3 GLU A 11 -0.930 2.612 11.663 1.00 35.40 H new ATOM 0 HG2 GLU A 11 -3.753 3.207 12.557 1.00 0.12 H new ATOM 0 HG3 GLU A 11 -2.326 2.955 13.544 1.00 0.12 H new ATOM 186 N ARG A 12 -2.525 1.407 8.851 1.00 55.51 N ATOM 187 CA ARG A 12 -2.284 0.436 7.790 1.00 34.13 C ATOM 188 C ARG A 12 -3.593 -0.182 7.309 1.00 5.11 C ATOM 189 O ARG A 12 -4.579 -0.226 8.047 1.00 41.10 O ATOM 190 CB ARG A 12 -1.338 -0.663 8.280 1.00 70.45 C ATOM 191 CG ARG A 12 0.125 -0.250 8.281 1.00 63.51 C ATOM 192 CD ARG A 12 0.519 0.401 9.597 1.00 41.04 C ATOM 193 NE ARG A 12 1.880 0.053 9.995 1.00 73.02 N ATOM 194 CZ ARG A 12 2.247 -1.167 10.371 1.00 60.23 C ATOM 195 NH1 ARG A 12 1.357 -2.149 10.401 1.00 11.24 N ATOM 196 NH2 ARG A 12 3.505 -1.406 10.718 1.00 53.44 N ATOM 0 H ARG A 12 -3.281 1.156 9.488 1.00 55.51 H new ATOM 0 HA ARG A 12 -1.821 0.959 6.953 1.00 34.13 H new ATOM 0 HB2 ARG A 12 -1.625 -0.955 9.290 1.00 70.45 H new ATOM 0 HB3 ARG A 12 -1.458 -1.543 7.648 1.00 70.45 H new ATOM 0 HG2 ARG A 12 0.751 -1.125 8.105 1.00 63.51 H new ATOM 0 HG3 ARG A 12 0.309 0.444 7.461 1.00 63.51 H new ATOM 0 HD2 ARG A 12 0.434 1.484 9.505 1.00 41.04 H new ATOM 0 HD3 ARG A 12 -0.177 0.092 10.377 1.00 41.04 H new ATOM 0 HE ARG A 12 2.588 0.787 9.984 1.00 73.02 H new ATOM 0 HH11 ARG A 12 0.389 -1.968 10.135 1.00 11.24 H new ATOM 0 HH12 ARG A 12 1.640 -3.085 10.690 1.00 11.24 H new ATOM 0 HH21 ARG A 12 4.192 -0.652 10.696 1.00 53.44 H new ATOM 0 HH22 ARG A 12 3.785 -2.343 11.007 1.00 53.44 H new ATOM 207 N LYS A 13 -3.598 -0.660 6.070 1.00 74.42 N ATOM 208 CA LYS A 13 -4.785 -1.277 5.490 1.00 75.13 C ATOM 209 C LYS A 13 -5.216 -2.494 6.302 1.00 14.31 C ATOM 210 O LYS A 13 -4.437 -3.426 6.501 1.00 41.04 O ATOM 211 CB LYS A 13 -4.516 -1.685 4.040 1.00 22.01 C ATOM 212 CG LYS A 13 -3.373 -2.674 3.889 1.00 3.12 C ATOM 213 CD LYS A 13 -2.698 -2.545 2.534 1.00 52.13 C ATOM 214 CE LYS A 13 -1.247 -2.997 2.588 1.00 40.11 C ATOM 215 NZ LYS A 13 -1.131 -4.467 2.794 1.00 2.41 N ATOM 0 H LYS A 13 -2.791 -0.632 5.446 1.00 74.42 H new ATOM 0 HA LYS A 13 -5.592 -0.545 5.510 1.00 75.13 H new ATOM 0 HB2 LYS A 13 -5.422 -2.123 3.620 1.00 22.01 H new ATOM 0 HB3 LYS A 13 -4.293 -0.792 3.456 1.00 22.01 H new ATOM 0 HG2 LYS A 13 -2.640 -2.508 4.679 1.00 3.12 H new ATOM 0 HG3 LYS A 13 -3.750 -3.689 4.013 1.00 3.12 H new ATOM 0 HD2 LYS A 13 -3.239 -3.141 1.799 1.00 52.13 H new ATOM 0 HD3 LYS A 13 -2.745 -1.508 2.200 1.00 52.13 H new ATOM 0 HE2 LYS A 13 -0.746 -2.720 1.661 1.00 40.11 H new ATOM 0 HE3 LYS A 13 -0.734 -2.476 3.396 1.00 40.11 H new ATOM 0 HZ1 LYS A 13 -0.127 -4.735 2.825 1.00 2.41 H new ATOM 0 HZ2 LYS A 13 -1.587 -4.729 3.691 1.00 2.41 H new ATOM 0 HZ3 LYS A 13 -1.598 -4.965 2.010 1.00 2.41 H new ATOM 225 N ALA A 14 -6.462 -2.480 6.764 1.00 63.32 N ATOM 226 CA ALA A 14 -6.997 -3.584 7.551 1.00 51.23 C ATOM 227 C ALA A 14 -8.477 -3.802 7.255 1.00 54.12 C ATOM 228 O ALA A 14 -9.167 -2.923 6.738 1.00 21.13 O ATOM 229 CB ALA A 14 -6.787 -3.325 9.036 1.00 54.31 C ATOM 0 H ALA A 14 -7.120 -1.716 6.607 1.00 63.32 H new ATOM 0 HA ALA A 14 -6.459 -4.490 7.272 1.00 51.23 H new ATOM 0 HB1 ALA A 14 -7.192 -4.158 9.611 1.00 54.31 H new ATOM 0 HB2 ALA A 14 -5.721 -3.226 9.241 1.00 54.31 H new ATOM 0 HB3 ALA A 14 -7.298 -2.405 9.321 1.00 54.31 H new ATOM 235 N PRO A 15 -8.977 -5.001 7.587 1.00 53.51 N ATOM 236 CA PRO A 15 -10.380 -5.363 7.365 1.00 52.13 C ATOM 237 C PRO A 15 -11.328 -4.603 8.287 1.00 34.43 C ATOM 238 O PRO A 15 -12.529 -4.532 8.034 1.00 53.35 O ATOM 239 CB PRO A 15 -10.414 -6.861 7.678 1.00 64.34 C ATOM 240 CG PRO A 15 -9.275 -7.078 8.613 1.00 63.53 C ATOM 241 CD PRO A 15 -8.211 -6.097 8.205 1.00 50.03 C ATOM 0 HA PRO A 15 -10.709 -5.118 6.355 1.00 52.13 H new ATOM 0 HB2 PRO A 15 -11.361 -7.149 8.134 1.00 64.34 H new ATOM 0 HB3 PRO A 15 -10.302 -7.457 6.773 1.00 64.34 H new ATOM 0 HG2 PRO A 15 -9.582 -6.914 9.646 1.00 63.53 H new ATOM 0 HG3 PRO A 15 -8.907 -8.102 8.549 1.00 63.53 H new ATOM 0 HD2 PRO A 15 -7.634 -5.750 9.062 1.00 50.03 H new ATOM 0 HD3 PRO A 15 -7.504 -6.539 7.503 1.00 50.03 H new TER 246 PRO A 15