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+ 173:sc= -0.475 (180deg=-0.5) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.521 K(o=-0.52,f=-1) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.041 -1.065 3.018 1.00 42.23 N ATOM 2 CA MET A 1 2.919 -1.589 3.788 1.00 64.05 C ATOM 3 C MET A 1 3.041 -1.200 5.258 1.00 74.53 C ATOM 4 O MET A 1 2.543 -1.903 6.139 1.00 1.24 O ATOM 5 CB MET A 1 2.851 -3.112 3.656 1.00 53.24 C ATOM 6 CG MET A 1 2.944 -3.603 2.221 1.00 54.40 C ATOM 7 SD MET A 1 2.202 -5.230 1.992 1.00 64.50 S ATOM 8 CE MET A 1 3.560 -6.118 1.235 1.00 63.40 C ATOM 0 H1 MET A 1 4.001 -1.439 2.048 1.00 42.23 H new ATOM 0 H2 MET A 1 3.989 -0.027 2.991 1.00 42.23 H new ATOM 0 H3 MET A 1 4.934 -1.355 3.465 1.00 42.23 H new ATOM 0 HA MET A 1 2.002 -1.155 3.390 1.00 64.05 H new ATOM 0 HB2 MET A 1 3.661 -3.555 4.236 1.00 53.24 H new ATOM 0 HB3 MET A 1 1.916 -3.465 4.092 1.00 53.24 H new ATOM 0 HG2 MET A 1 2.450 -2.887 1.564 1.00 54.40 H new ATOM 0 HG3 MET A 1 3.991 -3.641 1.921 1.00 54.40 H new ATOM 0 HE1 MET A 1 3.255 -7.145 1.032 1.00 63.40 H new ATOM 0 HE2 MET A 1 3.838 -5.630 0.301 1.00 63.40 H new ATOM 0 HE3 MET A 1 4.415 -6.120 1.911 1.00 63.40 H new ATOM 16 N TRP A 2 3.703 -0.078 5.515 1.00 75.25 N ATOM 17 CA TRP A 2 3.888 0.404 6.880 1.00 12.00 C ATOM 18 C TRP A 2 3.847 1.927 6.929 1.00 30.33 C ATOM 19 O TRP A 2 4.516 2.599 6.145 1.00 14.04 O ATOM 20 CB TRP A 2 5.217 -0.102 7.444 1.00 75.15 C ATOM 21 CG TRP A 2 6.415 0.498 6.773 1.00 33.54 C ATOM 22 CD1 TRP A 2 6.702 0.478 5.438 1.00 3.43 C ATOM 23 CD2 TRP A 2 7.487 1.207 7.405 1.00 35.41 C ATOM 24 NE1 TRP A 2 7.888 1.131 5.202 1.00 31.41 N ATOM 25 CE2 TRP A 2 8.388 1.588 6.393 1.00 41.20 C ATOM 26 CE3 TRP A 2 7.771 1.558 8.728 1.00 11.02 C ATOM 27 CZ2 TRP A 2 9.553 2.301 6.664 1.00 23.42 C ATOM 28 CZ3 TRP A 2 8.928 2.265 8.995 1.00 34.41 C ATOM 29 CH2 TRP A 2 9.807 2.631 7.968 1.00 12.43 C ATOM 0 H TRP A 2 4.120 0.515 4.798 1.00 75.25 H new ATOM 0 HA TRP A 2 3.072 0.018 7.490 1.00 12.00 H new ATOM 0 HB2 TRP A 2 5.258 0.119 8.511 1.00 75.15 H new ATOM 0 HB3 TRP A 2 5.257 -1.186 7.342 1.00 75.15 H new ATOM 0 HD1 TRP A 2 6.087 0.017 4.679 1.00 3.43 H new ATOM 0 HE1 TRP A 2 8.325 1.255 4.289 1.00 31.41 H new ATOM 0 HE3 TRP A 2 7.099 1.282 9.527 1.00 11.02 H new ATOM 0 HZ2 TRP A 2 10.232 2.584 5.873 1.00 23.42 H new ATOM 0 HZ3 TRP A 2 9.158 2.540 10.014 1.00 34.41 H new ATOM 0 HH2 TRP A 2 10.703 3.184 8.209 1.00 12.43 H new ATOM 39 N GLN A 3 3.059 2.464 7.855 1.00 31.04 N ATOM 40 CA GLN A 3 2.932 3.908 8.005 1.00 23.45 C ATOM 41 C GLN A 3 2.407 4.545 6.722 1.00 61.22 C ATOM 42 O GLN A 3 2.602 5.737 6.484 1.00 5.13 O ATOM 43 CB GLN A 3 4.282 4.525 8.378 1.00 13.21 C ATOM 44 CG GLN A 3 4.525 4.595 9.877 1.00 62.12 C ATOM 45 CD GLN A 3 5.901 5.133 10.221 1.00 54.51 C ATOM 46 OE1 GLN A 3 6.216 6.288 9.935 1.00 23.45 O ATOM 47 NE2 GLN A 3 6.727 4.297 10.836 1.00 73.04 N ATOM 0 H GLN A 3 2.499 1.921 8.512 1.00 31.04 H new ATOM 0 HA GLN A 3 2.218 4.102 8.805 1.00 23.45 H new ATOM 0 HB2 GLN A 3 5.079 3.942 7.916 1.00 13.21 H new ATOM 0 HB3 GLN A 3 4.340 5.531 7.961 1.00 13.21 H new ATOM 0 HG2 GLN A 3 3.766 5.229 10.335 1.00 62.12 H new ATOM 0 HG3 GLN A 3 4.410 3.600 10.307 1.00 62.12 H new ATOM 0 HE21 GLN A 3 6.423 3.348 11.054 1.00 73.04 H new ATOM 0 HE22 GLN A 3 7.666 4.603 11.091 1.00 73.04 H new ATOM 54 N ARG A 4 1.739 3.742 5.900 1.00 71.22 N ATOM 55 CA ARG A 4 1.187 4.227 4.641 1.00 43.03 C ATOM 56 C ARG A 4 -0.237 4.741 4.834 1.00 14.21 C ATOM 57 O ARG A 4 -0.680 5.648 4.131 1.00 13.53 O ATOM 58 CB ARG A 4 1.201 3.114 3.592 1.00 51.41 C ATOM 59 CG ARG A 4 2.288 3.279 2.543 1.00 24.01 C ATOM 60 CD ARG A 4 1.877 2.666 1.213 1.00 51.30 C ATOM 61 NE ARG A 4 2.715 3.134 0.112 1.00 72.13 N ATOM 62 CZ ARG A 4 2.639 2.655 -1.124 1.00 12.44 C ATOM 63 NH1 ARG A 4 1.768 1.699 -1.416 1.00 54.11 N ATOM 64 NH2 ARG A 4 3.435 3.132 -2.073 1.00 20.53 N ATOM 0 H ARG A 4 1.567 2.753 6.083 1.00 71.22 H new ATOM 0 HA ARG A 4 1.809 5.052 4.294 1.00 43.03 H new ATOM 0 HB2 ARG A 4 1.334 2.155 4.093 1.00 51.41 H new ATOM 0 HB3 ARG A 4 0.231 3.082 3.096 1.00 51.41 H new ATOM 0 HG2 ARG A 4 2.504 4.338 2.405 1.00 24.01 H new ATOM 0 HG3 ARG A 4 3.207 2.809 2.893 1.00 24.01 H new ATOM 0 HD2 ARG A 4 1.940 1.580 1.280 1.00 51.30 H new ATOM 0 HD3 ARG A 4 0.836 2.913 1.006 1.00 51.30 H new ATOM 0 HE ARG A 4 3.396 3.869 0.303 1.00 72.13 H new ATOM 0 HH11 ARG A 4 1.154 1.329 -0.690 1.00 54.11 H new ATOM 0 HH12 ARG A 4 1.712 1.333 -2.366 1.00 54.11 H new ATOM 0 HH21 ARG A 4 4.106 3.868 -1.853 1.00 20.53 H new ATOM 0 HH22 ARG A 4 3.375 2.763 -3.022 1.00 20.53 H new ATOM 75 N ARG A 5 -0.948 4.154 5.791 1.00 42.13 N ATOM 76 CA ARG A 5 -2.322 4.552 6.075 1.00 43.14 C ATOM 77 C ARG A 5 -2.376 5.511 7.260 1.00 62.13 C ATOM 78 O ARG A 5 -3.433 6.052 7.585 1.00 1.40 O ATOM 79 CB ARG A 5 -3.182 3.320 6.362 1.00 61.31 C ATOM 80 CG ARG A 5 -3.645 2.594 5.110 1.00 24.30 C ATOM 81 CD ARG A 5 -5.135 2.298 5.157 1.00 55.32 C ATOM 82 NE ARG A 5 -5.939 3.515 5.076 1.00 62.51 N ATOM 83 CZ ARG A 5 -7.211 3.532 4.695 1.00 1.13 C ATOM 84 NH1 ARG A 5 -7.822 2.403 4.362 1.00 34.14 N ATOM 85 NH2 ARG A 5 -7.875 4.680 4.647 1.00 43.24 N ATOM 0 H ARG A 5 -0.596 3.402 6.383 1.00 42.13 H new ATOM 0 HA ARG A 5 -2.715 5.065 5.197 1.00 43.14 H new ATOM 0 HB2 ARG A 5 -2.614 2.628 6.984 1.00 61.31 H new ATOM 0 HB3 ARG A 5 -4.055 3.624 6.939 1.00 61.31 H new ATOM 0 HG2 ARG A 5 -3.421 3.201 4.233 1.00 24.30 H new ATOM 0 HG3 ARG A 5 -3.091 1.661 5.003 1.00 24.30 H new ATOM 0 HD2 ARG A 5 -5.399 1.634 4.334 1.00 55.32 H new ATOM 0 HD3 ARG A 5 -5.370 1.769 6.081 1.00 55.32 H new ATOM 0 HE ARG A 5 -5.499 4.401 5.326 1.00 62.51 H new ATOM 0 HH11 ARG A 5 -7.315 1.519 4.398 1.00 34.14 H new ATOM 0 HH12 ARG A 5 -8.799 2.419 4.070 1.00 34.14 H new ATOM 0 HH21 ARG A 5 -7.408 5.550 4.903 1.00 43.24 H new ATOM 0 HH22 ARG A 5 -8.852 4.692 4.354 1.00 43.24 H new ATOM 96 N GLN A 6 -1.230 5.716 7.903 1.00 41.32 N ATOM 97 CA GLN A 6 -1.149 6.609 9.052 1.00 30.03 C ATOM 98 C GLN A 6 -1.645 8.006 8.693 1.00 41.23 C ATOM 99 O GLN A 6 -2.172 8.725 9.542 1.00 72.32 O ATOM 100 CB GLN A 6 0.291 6.683 9.566 1.00 41.32 C ATOM 101 CG GLN A 6 0.438 6.275 11.022 1.00 63.30 C ATOM 102 CD GLN A 6 1.721 6.789 11.645 1.00 22.21 C ATOM 103 OE1 GLN A 6 2.507 6.020 12.200 1.00 2.02 O ATOM 104 NE2 GLN A 6 1.940 8.096 11.558 1.00 73.10 N ATOM 0 H GLN A 6 -0.346 5.276 7.647 1.00 41.32 H new ATOM 0 HA GLN A 6 -1.789 6.207 9.838 1.00 30.03 H new ATOM 0 HB2 GLN A 6 0.921 6.040 8.952 1.00 41.32 H new ATOM 0 HB3 GLN A 6 0.660 7.701 9.444 1.00 41.32 H new ATOM 0 HG2 GLN A 6 -0.413 6.652 11.589 1.00 63.30 H new ATOM 0 HG3 GLN A 6 0.413 5.188 11.095 1.00 63.30 H new ATOM 0 HE21 GLN A 6 1.262 8.697 11.089 1.00 73.10 H new ATOM 0 HE22 GLN A 6 2.786 8.499 11.960 1.00 73.10 H new ATOM 111 N ARG A 7 -1.473 8.383 7.430 1.00 74.10 N ATOM 112 CA ARG A 7 -1.903 9.694 6.959 1.00 21.43 C ATOM 113 C ARG A 7 -3.424 9.771 6.879 1.00 71.21 C ATOM 114 O ARG A 7 -4.001 10.859 6.863 1.00 1.14 O ATOM 115 CB ARG A 7 -1.292 9.992 5.589 1.00 32.24 C ATOM 116 CG ARG A 7 0.104 10.589 5.660 1.00 63.34 C ATOM 117 CD ARG A 7 0.995 10.053 4.550 1.00 31.53 C ATOM 118 NE ARG A 7 2.289 9.603 5.056 1.00 20.45 N ATOM 119 CZ ARG A 7 3.304 10.423 5.312 1.00 14.31 C ATOM 120 NH1 ARG A 7 3.174 11.727 5.108 1.00 64.45 N ATOM 121 NH2 ARG A 7 4.450 9.938 5.770 1.00 60.21 N ATOM 0 H ARG A 7 -1.039 7.799 6.715 1.00 74.10 H new ATOM 0 HA ARG A 7 -1.557 10.441 7.673 1.00 21.43 H new ATOM 0 HB2 ARG A 7 -1.254 9.070 5.009 1.00 32.24 H new ATOM 0 HB3 ARG A 7 -1.945 10.680 5.052 1.00 32.24 H new ATOM 0 HG2 ARG A 7 0.041 11.675 5.586 1.00 63.34 H new ATOM 0 HG3 ARG A 7 0.550 10.361 6.628 1.00 63.34 H new ATOM 0 HD2 ARG A 7 0.493 9.224 4.051 1.00 31.53 H new ATOM 0 HD3 ARG A 7 1.149 10.830 3.801 1.00 31.53 H new ATOM 0 HE ARG A 7 2.421 8.605 5.222 1.00 20.45 H new ATOM 0 HH11 ARG A 7 2.294 12.103 4.754 1.00 64.45 H new ATOM 0 HH12 ARG A 7 3.954 12.354 5.305 1.00 64.45 H new ATOM 0 HH21 ARG A 7 4.553 8.935 5.926 1.00 60.21 H new ATOM 0 HH22 ARG A 7 5.228 10.568 5.966 1.00 60.21 H new ATOM 132 N ARG A 8 -4.068 8.610 6.828 1.00 54.01 N ATOM 133 CA ARG A 8 -5.523 8.546 6.746 1.00 22.30 C ATOM 134 C ARG A 8 -6.137 8.371 8.132 1.00 41.12 C ATOM 135 O ARG A 8 -7.216 8.892 8.415 1.00 2.43 O ATOM 136 CB ARG A 8 -5.954 7.395 5.837 1.00 4.44 C ATOM 137 CG ARG A 8 -6.111 7.796 4.379 1.00 53.12 C ATOM 138 CD ARG A 8 -5.289 6.904 3.463 1.00 11.41 C ATOM 139 NE ARG A 8 -4.913 7.586 2.227 1.00 70.13 N ATOM 140 CZ ARG A 8 -5.752 7.793 1.218 1.00 44.25 C ATOM 141 NH1 ARG A 8 -7.006 7.373 1.297 1.00 71.52 N ATOM 142 NH2 ARG A 8 -5.334 8.421 0.126 1.00 71.23 N ATOM 0 H ARG A 8 -3.606 7.701 6.842 1.00 54.01 H new ATOM 0 HA ARG A 8 -5.880 9.485 6.324 1.00 22.30 H new ATOM 0 HB2 ARG A 8 -5.219 6.593 5.907 1.00 4.44 H new ATOM 0 HB3 ARG A 8 -6.900 6.993 6.198 1.00 4.44 H new ATOM 0 HG2 ARG A 8 -7.162 7.739 4.096 1.00 53.12 H new ATOM 0 HG3 ARG A 8 -5.802 8.833 4.251 1.00 53.12 H new ATOM 0 HD2 ARG A 8 -4.389 6.579 3.986 1.00 11.41 H new ATOM 0 HD3 ARG A 8 -5.860 6.007 3.223 1.00 11.41 H new ATOM 0 HE ARG A 8 -3.954 7.921 2.134 1.00 70.13 H new ATOM 0 HH11 ARG A 8 -7.330 6.889 2.134 1.00 71.52 H new ATOM 0 HH12 ARG A 8 -7.648 7.534 0.520 1.00 71.52 H new ATOM 0 HH21 ARG A 8 -4.369 8.745 0.062 1.00 71.23 H new ATOM 0 HH22 ARG A 8 -5.978 8.580 -0.649 1.00 71.23 H new ATOM 153 N GLY A 9 -5.442 7.633 8.994 1.00 15.32 N ATOM 154 CA GLY A 9 -5.936 7.403 10.338 1.00 70.32 C ATOM 155 C GLY A 9 -6.093 5.928 10.653 1.00 54.32 C ATOM 156 O GLY A 9 -6.776 5.561 11.608 1.00 72.14 O ATOM 0 H GLY A 9 -4.547 7.191 8.785 1.00 15.32 H new ATOM 0 HA2 GLY A 9 -5.251 7.854 11.056 1.00 70.32 H new ATOM 0 HA3 GLY A 9 -6.898 7.902 10.459 1.00 70.32 H new ATOM 160 N GLU A 10 -5.462 5.082 9.846 1.00 53.51 N ATOM 161 CA GLU A 10 -5.539 3.639 10.042 1.00 41.24 C ATOM 162 C GLU A 10 -4.150 3.044 10.252 1.00 5.12 C ATOM 163 O GLU A 10 -4.011 1.869 10.590 1.00 43.10 O ATOM 164 CB GLU A 10 -6.215 2.973 8.841 1.00 21.14 C ATOM 165 CG GLU A 10 -7.731 2.966 8.924 1.00 53.24 C ATOM 166 CD GLU A 10 -8.370 2.097 7.857 1.00 20.23 C ATOM 167 OE1 GLU A 10 -8.280 0.857 7.970 1.00 74.03 O ATOM 168 OE2 GLU A 10 -8.958 2.658 6.908 1.00 63.44 O ATOM 0 H GLU A 10 -4.892 5.370 9.051 1.00 53.51 H new ATOM 0 HA GLU A 10 -6.135 3.451 10.935 1.00 41.24 H new ATOM 0 HB2 GLU A 10 -5.912 3.490 7.931 1.00 21.14 H new ATOM 0 HB3 GLU A 10 -5.859 1.946 8.758 1.00 21.14 H new ATOM 0 HG2 GLU A 10 -8.036 2.610 9.908 1.00 53.24 H new ATOM 0 HG3 GLU A 10 -8.101 3.986 8.826 1.00 53.24 H new ATOM 173 N GLU A 11 -3.124 3.864 10.047 1.00 21.15 N ATOM 174 CA GLU A 11 -1.745 3.419 10.213 1.00 13.34 C ATOM 175 C GLU A 11 -1.330 2.497 9.069 1.00 13.24 C ATOM 176 O GLU A 11 -0.416 2.811 8.306 1.00 12.34 O ATOM 177 CB GLU A 11 -1.576 2.696 11.550 1.00 73.40 C ATOM 178 CG GLU A 11 -2.314 3.363 12.699 1.00 72.44 C ATOM 179 CD GLU A 11 -2.114 4.866 12.728 1.00 11.52 C ATOM 180 OE1 GLU A 11 -1.100 5.320 13.297 1.00 2.10 O ATOM 181 OE2 GLU A 11 -2.973 5.588 12.179 1.00 33.20 O ATOM 0 H GLU A 11 -3.221 4.840 9.766 1.00 21.15 H new ATOM 0 HA GLU A 11 -1.102 4.299 10.200 1.00 13.34 H new ATOM 0 HB2 GLU A 11 -1.932 1.671 11.447 1.00 73.40 H new ATOM 0 HB3 GLU A 11 -0.515 2.642 11.793 1.00 73.40 H new ATOM 0 HG2 GLU A 11 -3.379 3.144 12.618 1.00 72.44 H new ATOM 0 HG3 GLU A 11 -1.972 2.937 13.642 1.00 72.44 H new ATOM 186 N ARG A 12 -2.008 1.360 8.958 1.00 31.10 N ATOM 187 CA ARG A 12 -1.709 0.392 7.910 1.00 14.42 C ATOM 188 C ARG A 12 -2.990 -0.102 7.244 1.00 74.11 C ATOM 189 O ARG A 12 -4.068 -0.062 7.840 1.00 40.31 O ATOM 190 CB ARG A 12 -0.932 -0.793 8.486 1.00 15.45 C ATOM 191 CG ARG A 12 0.124 -0.392 9.502 1.00 32.11 C ATOM 192 CD ARG A 12 1.415 -1.169 9.301 1.00 52.24 C ATOM 193 NE ARG A 12 1.534 -2.284 10.239 1.00 13.43 N ATOM 194 CZ ARG A 12 2.333 -3.326 10.042 1.00 42.35 C ATOM 195 NH1 ARG A 12 3.080 -3.397 8.949 1.00 31.41 N ATOM 196 NH2 ARG A 12 2.386 -4.301 10.941 1.00 5.51 N ATOM 0 H ARG A 12 -2.768 1.086 9.581 1.00 31.10 H new ATOM 0 HA ARG A 12 -1.096 0.888 7.157 1.00 14.42 H new ATOM 0 HB2 ARG A 12 -1.633 -1.482 8.956 1.00 15.45 H new ATOM 0 HB3 ARG A 12 -0.452 -1.333 7.670 1.00 15.45 H new ATOM 0 HG2 ARG A 12 0.324 0.676 9.418 1.00 32.11 H new ATOM 0 HG3 ARG A 12 -0.254 -0.567 10.509 1.00 32.11 H new ATOM 0 HD2 ARG A 12 1.455 -1.548 8.280 1.00 52.24 H new ATOM 0 HD3 ARG A 12 2.265 -0.498 9.425 1.00 52.24 H new ATOM 0 HE ARG A 12 0.973 -2.260 11.091 1.00 13.43 H new ATOM 0 HH11 ARG A 12 3.042 -2.650 8.256 1.00 31.41 H new ATOM 0 HH12 ARG A 12 3.693 -4.199 8.801 1.00 31.41 H new ATOM 0 HH21 ARG A 12 1.813 -4.250 11.783 1.00 5.51 H new ATOM 0 HH22 ARG A 12 3.000 -5.101 10.790 1.00 5.51 H new ATOM 207 N LYS A 13 -2.867 -0.566 6.006 1.00 10.41 N ATOM 208 CA LYS A 13 -4.014 -1.069 5.258 1.00 52.13 C ATOM 209 C LYS A 13 -4.669 -2.237 5.988 1.00 41.43 C ATOM 210 O LYS A 13 -4.058 -3.290 6.168 1.00 22.24 O ATOM 211 CB LYS A 13 -3.584 -1.506 3.856 1.00 60.43 C ATOM 212 CG LYS A 13 -4.730 -2.012 2.998 1.00 34.32 C ATOM 213 CD LYS A 13 -4.789 -3.529 2.982 1.00 50.43 C ATOM 214 CE LYS A 13 -4.111 -4.101 1.746 1.00 13.11 C ATOM 215 NZ LYS A 13 -3.839 -5.558 1.886 1.00 11.21 N ATOM 0 H LYS A 13 -1.983 -0.605 5.498 1.00 10.41 H new ATOM 0 HA LYS A 13 -4.742 -0.262 5.172 1.00 52.13 H new ATOM 0 HB2 LYS A 13 -3.108 -0.665 3.352 1.00 60.43 H new ATOM 0 HB3 LYS A 13 -2.833 -2.291 3.944 1.00 60.43 H new ATOM 0 HG2 LYS A 13 -5.672 -1.615 3.377 1.00 34.32 H new ATOM 0 HG3 LYS A 13 -4.614 -1.641 1.980 1.00 34.32 H new ATOM 0 HD2 LYS A 13 -4.307 -3.922 3.877 1.00 50.43 H new ATOM 0 HD3 LYS A 13 -5.829 -3.854 3.011 1.00 50.43 H new ATOM 0 HE2 LYS A 13 -4.743 -3.932 0.874 1.00 13.11 H new ATOM 0 HE3 LYS A 13 -3.175 -3.572 1.568 1.00 13.11 H new ATOM 0 HZ1 LYS A 13 -3.377 -5.909 1.023 1.00 11.21 H new ATOM 0 HZ2 LYS A 13 -3.215 -5.718 2.703 1.00 11.21 H new ATOM 0 HZ3 LYS A 13 -4.735 -6.066 2.030 1.00 11.21 H new ATOM 225 N ALA A 14 -5.916 -2.044 6.405 1.00 54.42 N ATOM 226 CA ALA A 14 -6.655 -3.084 7.111 1.00 31.23 C ATOM 227 C ALA A 14 -8.052 -3.260 6.525 1.00 35.12 C ATOM 228 O ALA A 14 -8.575 -2.387 5.831 1.00 4.02 O ATOM 229 CB ALA A 14 -6.741 -2.755 8.594 1.00 25.41 C ATOM 0 H ALA A 14 -6.436 -1.177 6.266 1.00 54.42 H new ATOM 0 HA ALA A 14 -6.117 -4.024 6.988 1.00 31.23 H new ATOM 0 HB1 ALA A 14 -7.295 -3.540 9.109 1.00 25.41 H new ATOM 0 HB2 ALA A 14 -5.736 -2.687 9.011 1.00 25.41 H new ATOM 0 HB3 ALA A 14 -7.253 -1.802 8.726 1.00 25.41 H new ATOM 235 N PRO A 15 -8.672 -4.413 6.809 1.00 53.45 N ATOM 236 CA PRO A 15 -10.017 -4.730 6.319 1.00 52.22 C ATOM 237 C PRO A 15 -11.092 -3.876 6.983 1.00 41.24 C ATOM 238 O PRO A 15 -11.947 -3.303 6.308 1.00 40.53 O ATOM 239 CB PRO A 15 -10.195 -6.203 6.698 1.00 54.44 C ATOM 240 CG PRO A 15 -9.285 -6.407 7.860 1.00 43.35 C ATOM 241 CD PRO A 15 -8.109 -5.499 7.630 1.00 35.11 C ATOM 0 HA PRO A 15 -10.118 -4.535 5.251 1.00 52.22 H new ATOM 0 HB2 PRO A 15 -11.230 -6.422 6.962 1.00 54.44 H new ATOM 0 HB3 PRO A 15 -9.932 -6.860 5.869 1.00 54.44 H new ATOM 0 HG2 PRO A 15 -9.788 -6.165 8.796 1.00 43.35 H new ATOM 0 HG3 PRO A 15 -8.967 -7.447 7.929 1.00 43.35 H new ATOM 0 HD2 PRO A 15 -7.702 -5.123 8.569 1.00 35.11 H new ATOM 0 HD3 PRO A 15 -7.299 -6.014 7.114 1.00 35.11 H new TER 246 PRO A 15