USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 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= -0.843 K(o=-2.4,f=-5.2) USER MOD Set 1.2: A 6 GLN :FLIP amide:sc= -1.55 F(o=-3.6,f=-2.4) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 167:sc= 0 (180deg=-0.238) USER MOD Single : A 13 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.677) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.147 -1.113 2.565 1.00 52.23 N ATOM 2 CA MET A 1 2.335 -1.529 3.702 1.00 4.12 C ATOM 3 C MET A 1 2.952 -1.053 5.014 1.00 21.44 C ATOM 4 O MET A 1 2.901 -1.753 6.025 1.00 42.01 O ATOM 5 CB MET A 1 2.185 -3.052 3.720 1.00 21.54 C ATOM 6 CG MET A 1 3.511 -3.792 3.798 1.00 41.30 C ATOM 7 SD MET A 1 3.306 -5.544 4.170 1.00 64.11 S ATOM 8 CE MET A 1 4.871 -5.907 4.962 1.00 71.41 C ATOM 0 H1 MET A 1 2.839 -1.624 1.713 1.00 52.23 H new ATOM 0 H2 MET A 1 3.035 -0.090 2.414 1.00 52.23 H new ATOM 0 H3 MET A 1 4.147 -1.327 2.755 1.00 52.23 H new ATOM 0 HA MET A 1 1.350 -1.075 3.597 1.00 4.12 H new ATOM 0 HB2 MET A 1 1.568 -3.338 4.572 1.00 21.54 H new ATOM 0 HB3 MET A 1 1.654 -3.367 2.822 1.00 21.54 H new ATOM 0 HG2 MET A 1 4.039 -3.685 2.850 1.00 41.30 H new ATOM 0 HG3 MET A 1 4.135 -3.332 4.564 1.00 41.30 H new ATOM 0 HE1 MET A 1 4.897 -6.958 5.251 1.00 71.41 H new ATOM 0 HE2 MET A 1 5.686 -5.701 4.268 1.00 71.41 H new ATOM 0 HE3 MET A 1 4.983 -5.283 5.849 1.00 71.41 H new ATOM 16 N TRP A 2 3.535 0.140 4.989 1.00 33.53 N ATOM 17 CA TRP A 2 4.162 0.710 6.175 1.00 65.21 C ATOM 18 C TRP A 2 4.036 2.229 6.182 1.00 25.22 C ATOM 19 O TRP A 2 4.570 2.908 5.305 1.00 44.43 O ATOM 20 CB TRP A 2 5.637 0.307 6.242 1.00 55.54 C ATOM 21 CG TRP A 2 6.382 0.964 7.363 1.00 34.22 C ATOM 22 CD1 TRP A 2 6.162 0.801 8.700 1.00 23.10 C ATOM 23 CD2 TRP A 2 7.468 1.892 7.243 1.00 43.32 C ATOM 24 NE1 TRP A 2 7.044 1.571 9.420 1.00 35.03 N ATOM 25 CE2 TRP A 2 7.856 2.248 8.549 1.00 32.45 C ATOM 26 CE3 TRP A 2 8.150 2.453 6.160 1.00 41.25 C ATOM 27 CZ2 TRP A 2 8.895 3.141 8.799 1.00 33.24 C ATOM 28 CZ3 TRP A 2 9.180 3.339 6.410 1.00 13.14 C ATOM 29 CH2 TRP A 2 9.546 3.676 7.720 1.00 12.54 C ATOM 0 H TRP A 2 3.586 0.731 4.160 1.00 33.53 H new ATOM 0 HA TRP A 2 3.646 0.318 7.051 1.00 65.21 H new ATOM 0 HB2 TRP A 2 5.706 -0.775 6.355 1.00 55.54 H new ATOM 0 HB3 TRP A 2 6.119 0.560 5.298 1.00 55.54 H new ATOM 0 HD1 TRP A 2 5.406 0.161 9.129 1.00 23.10 H new ATOM 0 HE1 TRP A 2 7.087 1.629 10.437 1.00 35.03 H new ATOM 0 HE3 TRP A 2 7.877 2.199 5.147 1.00 41.25 H new ATOM 0 HZ2 TRP A 2 9.177 3.402 9.808 1.00 33.24 H new ATOM 0 HZ3 TRP A 2 9.713 3.780 5.581 1.00 13.14 H new ATOM 0 HH2 TRP A 2 10.357 4.371 7.881 1.00 12.54 H new ATOM 39 N GLN A 3 3.329 2.756 7.177 1.00 44.23 N ATOM 40 CA GLN A 3 3.134 4.196 7.296 1.00 22.32 C ATOM 41 C GLN A 3 2.447 4.757 6.056 1.00 1.44 C ATOM 42 O GLN A 3 2.573 5.942 5.746 1.00 64.11 O ATOM 43 CB GLN A 3 4.476 4.897 7.512 1.00 72.31 C ATOM 44 CG GLN A 3 4.916 4.937 8.966 1.00 3.51 C ATOM 45 CD GLN A 3 4.622 6.268 9.629 1.00 13.10 C ATOM 46 OE1 GLN A 3 3.770 7.029 9.169 1.00 31.14 O ATOM 47 NE2 GLN A 3 5.327 6.557 10.716 1.00 4.22 N ATOM 0 H GLN A 3 2.882 2.207 7.912 1.00 44.23 H new ATOM 0 HA GLN A 3 2.493 4.380 8.158 1.00 22.32 H new ATOM 0 HB2 GLN A 3 5.240 4.389 6.924 1.00 72.31 H new ATOM 0 HB3 GLN A 3 4.408 5.917 7.134 1.00 72.31 H new ATOM 0 HG2 GLN A 3 4.412 4.142 9.516 1.00 3.51 H new ATOM 0 HG3 GLN A 3 5.986 4.735 9.023 1.00 3.51 H new ATOM 0 HE21 GLN A 3 6.023 5.897 11.063 1.00 4.22 H new ATOM 0 HE22 GLN A 3 5.172 7.439 11.205 1.00 4.22 H new ATOM 54 N ARG A 4 1.721 3.897 5.348 1.00 1.44 N ATOM 55 CA ARG A 4 1.016 4.306 4.139 1.00 62.34 C ATOM 56 C ARG A 4 -0.397 4.779 4.468 1.00 43.24 C ATOM 57 O ARG A 4 -0.891 5.745 3.886 1.00 4.43 O ATOM 58 CB ARG A 4 0.959 3.149 3.140 1.00 60.41 C ATOM 59 CG ARG A 4 1.963 3.275 2.006 1.00 24.34 C ATOM 60 CD ARG A 4 1.502 2.523 0.768 1.00 13.11 C ATOM 61 NE ARG A 4 2.292 2.871 -0.411 1.00 73.33 N ATOM 62 CZ ARG A 4 1.972 2.500 -1.646 1.00 72.22 C ATOM 63 NH1 ARG A 4 0.884 1.775 -1.863 1.00 3.12 N ATOM 64 NH2 ARG A 4 2.741 2.857 -2.666 1.00 34.43 N ATOM 0 H ARG A 4 1.606 2.913 5.591 1.00 1.44 H new ATOM 0 HA ARG A 4 1.564 5.136 3.692 1.00 62.34 H new ATOM 0 HB2 ARG A 4 1.137 2.213 3.670 1.00 60.41 H new ATOM 0 HB3 ARG A 4 -0.045 3.091 2.720 1.00 60.41 H new ATOM 0 HG2 ARG A 4 2.107 4.327 1.761 1.00 24.34 H new ATOM 0 HG3 ARG A 4 2.929 2.888 2.329 1.00 24.34 H new ATOM 0 HD2 ARG A 4 1.573 1.450 0.948 1.00 13.11 H new ATOM 0 HD3 ARG A 4 0.452 2.745 0.579 1.00 13.11 H new ATOM 0 HE ARG A 4 3.135 3.429 -0.279 1.00 73.33 H new ATOM 0 HH11 ARG A 4 0.290 1.500 -1.081 1.00 3.12 H new ATOM 0 HH12 ARG A 4 0.641 1.492 -2.812 1.00 3.12 H new ATOM 0 HH21 ARG A 4 3.578 3.416 -2.502 1.00 34.43 H new ATOM 0 HH22 ARG A 4 2.495 2.572 -3.614 1.00 34.43 H new ATOM 75 N ARG A 5 -1.042 4.090 5.404 1.00 70.32 N ATOM 76 CA ARG A 5 -2.399 4.438 5.810 1.00 53.12 C ATOM 77 C ARG A 5 -2.385 5.355 7.028 1.00 24.32 C ATOM 78 O ARG A 5 -3.427 5.844 7.462 1.00 51.24 O ATOM 79 CB ARG A 5 -3.202 3.172 6.120 1.00 23.53 C ATOM 80 CG ARG A 5 -3.780 2.499 4.886 1.00 31.43 C ATOM 81 CD ARG A 5 -5.215 2.053 5.115 1.00 72.31 C ATOM 82 NE ARG A 5 -6.082 3.168 5.489 1.00 31.04 N ATOM 83 CZ ARG A 5 -7.400 3.158 5.332 1.00 74.40 C ATOM 84 NH1 ARG A 5 -8.001 2.098 4.812 1.00 15.01 N ATOM 85 NH2 ARG A 5 -8.121 4.211 5.697 1.00 30.12 N ATOM 0 H ARG A 5 -0.647 3.288 5.895 1.00 70.32 H new ATOM 0 HA ARG A 5 -2.873 4.968 4.984 1.00 53.12 H new ATOM 0 HB2 ARG A 5 -2.559 2.463 6.642 1.00 23.53 H new ATOM 0 HB3 ARG A 5 -4.016 3.425 6.800 1.00 23.53 H new ATOM 0 HG2 ARG A 5 -3.742 3.189 4.043 1.00 31.43 H new ATOM 0 HG3 ARG A 5 -3.168 1.637 4.620 1.00 31.43 H new ATOM 0 HD2 ARG A 5 -5.598 1.584 4.208 1.00 72.31 H new ATOM 0 HD3 ARG A 5 -5.239 1.296 5.899 1.00 72.31 H new ATOM 0 HE ARG A 5 -5.651 4.000 5.893 1.00 31.04 H new ATOM 0 HH11 ARG A 5 -7.451 1.286 4.531 1.00 15.01 H new ATOM 0 HH12 ARG A 5 -9.014 2.093 4.693 1.00 15.01 H new ATOM 0 HH21 ARG A 5 -7.662 5.029 6.098 1.00 30.12 H new ATOM 0 HH22 ARG A 5 -9.134 4.202 5.576 1.00 30.12 H new ATOM 96 N GLN A 6 -1.195 5.584 7.576 1.00 0.32 N ATOM 97 CA GLN A 6 -1.045 6.441 8.746 1.00 73.25 C ATOM 98 C GLN A 6 -1.618 7.829 8.480 1.00 73.25 C ATOM 99 O GLN A 6 -2.087 8.504 9.397 1.00 33.24 O ATOM 100 CB GLN A 6 0.430 6.553 9.138 1.00 55.55 C ATOM 101 CG GLN A 6 0.761 5.875 10.458 1.00 0.31 C ATOM 102 CD GLN A 6 1.798 6.636 11.260 1.00 12.41 C ATOM 103 OE1 GLN A 6 2.725 5.907 11.870 1.00 50.51 O flip ATOM 104 NE2 GLN A 6 1.767 7.865 11.330 1.00 64.34 N flip ATOM 0 H GLN A 6 -0.322 5.188 7.228 1.00 0.32 H new ATOM 0 HA GLN A 6 -1.599 5.989 9.569 1.00 73.25 H new ATOM 0 HB2 GLN A 6 1.041 6.114 8.350 1.00 55.55 H new ATOM 0 HB3 GLN A 6 0.702 7.607 9.202 1.00 55.55 H new ATOM 0 HG2 GLN A 6 -0.149 5.776 11.049 1.00 0.31 H new ATOM 0 HG3 GLN A 6 1.126 4.867 10.263 1.00 0.31 H new ATOM 0 HE21 GLN A 6 1.036 8.385 10.845 1.00 64.34 H new ATOM 0 HE22 GLN A 6 2.472 8.363 11.873 1.00 64.34 H new ATOM 111 N ARG A 7 -1.579 8.250 7.220 1.00 22.02 N ATOM 112 CA ARG A 7 -2.093 9.558 6.834 1.00 71.10 C ATOM 113 C ARG A 7 -3.616 9.594 6.931 1.00 31.05 C ATOM 114 O ARG A 7 -4.217 10.665 7.010 1.00 72.11 O ATOM 115 CB ARG A 7 -1.654 9.902 5.409 1.00 1.03 C ATOM 116 CG ARG A 7 -0.290 10.569 5.337 1.00 14.21 C ATOM 117 CD ARG A 7 0.486 10.119 4.108 1.00 51.05 C ATOM 118 NE ARG A 7 1.884 9.835 4.417 1.00 24.43 N ATOM 119 CZ ARG A 7 2.820 10.773 4.515 1.00 50.41 C ATOM 120 NH1 ARG A 7 2.508 12.047 4.328 1.00 32.14 N ATOM 121 NH2 ARG A 7 4.072 10.435 4.799 1.00 64.24 N ATOM 0 H ARG A 7 -1.196 7.703 6.449 1.00 22.02 H new ATOM 0 HA ARG A 7 -1.684 10.298 7.522 1.00 71.10 H new ATOM 0 HB2 ARG A 7 -1.635 8.989 4.813 1.00 1.03 H new ATOM 0 HB3 ARG A 7 -2.396 10.561 4.958 1.00 1.03 H new ATOM 0 HG2 ARG A 7 -0.414 11.652 5.314 1.00 14.21 H new ATOM 0 HG3 ARG A 7 0.280 10.332 6.235 1.00 14.21 H new ATOM 0 HD2 ARG A 7 0.019 9.227 3.691 1.00 51.05 H new ATOM 0 HD3 ARG A 7 0.434 10.894 3.343 1.00 51.05 H new ATOM 0 HE ARG A 7 2.157 8.864 4.566 1.00 24.43 H new ATOM 0 HH11 ARG A 7 1.547 12.310 4.108 1.00 32.14 H new ATOM 0 HH12 ARG A 7 3.229 12.765 4.404 1.00 32.14 H new ATOM 0 HH21 ARG A 7 4.316 9.455 4.942 1.00 64.24 H new ATOM 0 HH22 ARG A 7 4.790 11.155 4.874 1.00 64.24 H new ATOM 132 N ARG A 8 -4.232 8.417 6.923 1.00 22.22 N ATOM 133 CA ARG A 8 -5.684 8.313 7.009 1.00 35.03 C ATOM 134 C ARG A 8 -6.128 8.082 8.450 1.00 14.12 C ATOM 135 O ARG A 8 -7.167 8.583 8.878 1.00 42.13 O ATOM 136 CB ARG A 8 -6.188 7.177 6.119 1.00 51.54 C ATOM 137 CG ARG A 8 -6.385 7.581 4.667 1.00 40.33 C ATOM 138 CD ARG A 8 -5.647 6.645 3.724 1.00 15.44 C ATOM 139 NE ARG A 8 -5.397 7.264 2.424 1.00 25.22 N ATOM 140 CZ ARG A 8 -4.536 8.258 2.237 1.00 32.41 C ATOM 141 NH1 ARG A 8 -3.846 8.743 3.261 1.00 33.22 N ATOM 142 NH2 ARG A 8 -4.363 8.769 1.025 1.00 53.21 N ATOM 0 H ARG A 8 -3.748 7.521 6.858 1.00 22.22 H new ATOM 0 HA ARG A 8 -6.112 9.253 6.662 1.00 35.03 H new ATOM 0 HB2 ARG A 8 -5.479 6.350 6.164 1.00 51.54 H new ATOM 0 HB3 ARG A 8 -7.134 6.808 6.516 1.00 51.54 H new ATOM 0 HG2 ARG A 8 -7.448 7.576 4.428 1.00 40.33 H new ATOM 0 HG3 ARG A 8 -6.030 8.601 4.521 1.00 40.33 H new ATOM 0 HD2 ARG A 8 -4.699 6.351 4.174 1.00 15.44 H new ATOM 0 HD3 ARG A 8 -6.231 5.735 3.586 1.00 15.44 H new ATOM 0 HE ARG A 8 -5.912 6.914 1.616 1.00 25.22 H new ATOM 0 HH11 ARG A 8 -3.976 8.353 4.194 1.00 33.22 H new ATOM 0 HH12 ARG A 8 -3.185 9.506 3.115 1.00 33.22 H new ATOM 0 HH21 ARG A 8 -4.892 8.399 0.235 1.00 53.21 H new ATOM 0 HH22 ARG A 8 -3.701 9.532 0.883 1.00 53.21 H new ATOM 153 N GLY A 9 -5.334 7.319 9.194 1.00 11.24 N ATOM 154 CA GLY A 9 -5.663 7.033 10.578 1.00 23.34 C ATOM 155 C GLY A 9 -5.739 5.546 10.862 1.00 55.23 C ATOM 156 O GLY A 9 -6.270 5.132 11.891 1.00 1.42 O ATOM 0 H GLY A 9 -4.468 6.893 8.863 1.00 11.24 H new ATOM 0 HA2 GLY A 9 -4.913 7.486 11.227 1.00 23.34 H new ATOM 0 HA3 GLY A 9 -6.619 7.496 10.824 1.00 23.34 H new ATOM 160 N GLU A 10 -5.209 4.742 9.945 1.00 55.21 N ATOM 161 CA GLU A 10 -5.223 3.293 10.101 1.00 12.25 C ATOM 162 C GLU A 10 -3.802 2.738 10.156 1.00 52.00 C ATOM 163 O GLU A 10 -3.585 1.602 10.576 1.00 13.31 O ATOM 164 CB GLU A 10 -5.992 2.641 8.950 1.00 70.11 C ATOM 165 CG GLU A 10 -7.302 3.337 8.622 1.00 71.15 C ATOM 166 CD GLU A 10 -8.013 3.856 9.858 1.00 34.33 C ATOM 167 OE1 GLU A 10 -8.011 3.147 10.886 1.00 11.31 O ATOM 168 OE2 GLU A 10 -8.570 4.972 9.795 1.00 65.00 O ATOM 0 H GLU A 10 -4.765 5.070 9.087 1.00 55.21 H new ATOM 0 HA GLU A 10 -5.723 3.059 11.041 1.00 12.25 H new ATOM 0 HB2 GLU A 10 -5.361 2.634 8.061 1.00 70.11 H new ATOM 0 HB3 GLU A 10 -6.197 1.601 9.204 1.00 70.11 H new ATOM 0 HG2 GLU A 10 -7.108 4.168 7.944 1.00 71.15 H new ATOM 0 HG3 GLU A 10 -7.956 2.642 8.096 1.00 71.15 H new ATOM 173 N GLU A 11 -2.840 3.549 9.730 1.00 1.24 N ATOM 174 CA GLU A 11 -1.441 3.139 9.729 1.00 21.34 C ATOM 175 C GLU A 11 -1.165 2.145 8.604 1.00 64.04 C ATOM 176 O GLU A 11 -0.363 2.410 7.709 1.00 43.22 O ATOM 177 CB GLU A 11 -1.067 2.517 11.076 1.00 65.22 C ATOM 178 CG GLU A 11 0.414 2.609 11.400 1.00 42.10 C ATOM 179 CD GLU A 11 0.835 1.639 12.487 1.00 10.45 C ATOM 180 OE1 GLU A 11 0.427 1.838 13.650 1.00 64.24 O ATOM 181 OE2 GLU A 11 1.573 0.681 12.174 1.00 53.41 O ATOM 0 H GLU A 11 -3.003 4.493 9.381 1.00 1.24 H new ATOM 0 HA GLU A 11 -0.830 4.027 9.564 1.00 21.34 H new ATOM 0 HB2 GLU A 11 -1.634 3.012 11.865 1.00 65.22 H new ATOM 0 HB3 GLU A 11 -1.366 1.469 11.078 1.00 65.22 H new ATOM 0 HG2 GLU A 11 0.992 2.411 10.498 1.00 42.10 H new ATOM 0 HG3 GLU A 11 0.651 3.626 11.714 1.00 42.10 H new ATOM 186 N ARG A 12 -1.836 0.999 8.659 1.00 41.51 N ATOM 187 CA ARG A 12 -1.663 -0.036 7.647 1.00 13.52 C ATOM 188 C ARG A 12 -2.999 -0.397 7.004 1.00 72.35 C ATOM 189 O ARG A 12 -4.061 -0.179 7.588 1.00 31.43 O ATOM 190 CB ARG A 12 -1.030 -1.284 8.266 1.00 54.32 C ATOM 191 CG ARG A 12 0.470 -1.379 8.046 1.00 30.53 C ATOM 192 CD ARG A 12 1.167 -2.035 9.228 1.00 53.22 C ATOM 193 NE ARG A 12 0.648 -3.374 9.494 1.00 31.02 N ATOM 194 CZ ARG A 12 1.315 -4.299 10.174 1.00 0.53 C ATOM 195 NH1 ARG A 12 2.522 -4.032 10.655 1.00 71.14 N ATOM 196 NH2 ARG A 12 0.776 -5.495 10.375 1.00 73.22 N ATOM 0 H ARG A 12 -2.504 0.764 9.393 1.00 41.51 H new ATOM 0 HA ARG A 12 -1.001 0.354 6.874 1.00 13.52 H new ATOM 0 HB2 ARG A 12 -1.233 -1.291 9.337 1.00 54.32 H new ATOM 0 HB3 ARG A 12 -1.507 -2.169 7.846 1.00 54.32 H new ATOM 0 HG2 ARG A 12 0.670 -1.952 7.141 1.00 30.53 H new ATOM 0 HG3 ARG A 12 0.880 -0.381 7.889 1.00 30.53 H new ATOM 0 HD2 ARG A 12 2.237 -2.093 9.031 1.00 53.22 H new ATOM 0 HD3 ARG A 12 1.040 -1.414 10.115 1.00 53.22 H new ATOM 0 HE ARG A 12 -0.278 -3.612 9.138 1.00 31.02 H new ATOM 0 HH11 ARG A 12 2.940 -3.114 10.503 1.00 71.14 H new ATOM 0 HH12 ARG A 12 3.032 -4.745 11.177 1.00 71.14 H new ATOM 0 HH21 ARG A 12 -0.152 -5.705 10.007 1.00 73.22 H new ATOM 0 HH22 ARG A 12 1.290 -6.205 10.898 1.00 73.22 H new ATOM 207 N LYS A 13 -2.939 -0.949 5.798 1.00 14.54 N ATOM 208 CA LYS A 13 -4.143 -1.341 5.074 1.00 52.24 C ATOM 209 C LYS A 13 -4.960 -2.344 5.880 1.00 43.24 C ATOM 210 O LYS A 13 -4.507 -3.456 6.150 1.00 1.04 O ATOM 211 CB LYS A 13 -3.774 -1.942 3.716 1.00 15.52 C ATOM 212 CG LYS A 13 -2.791 -3.097 3.808 1.00 63.25 C ATOM 213 CD LYS A 13 -2.223 -3.457 2.446 1.00 52.21 C ATOM 214 CE LYS A 13 -3.125 -4.436 1.708 1.00 34.41 C ATOM 215 NZ LYS A 13 -4.185 -3.734 0.932 1.00 0.21 N ATOM 0 H LYS A 13 -2.069 -1.136 5.300 1.00 14.54 H new ATOM 0 HA LYS A 13 -4.749 -0.448 4.917 1.00 52.24 H new ATOM 0 HB2 LYS A 13 -4.682 -2.288 3.222 1.00 15.52 H new ATOM 0 HB3 LYS A 13 -3.346 -1.161 3.087 1.00 15.52 H new ATOM 0 HG2 LYS A 13 -1.978 -2.831 4.483 1.00 63.25 H new ATOM 0 HG3 LYS A 13 -3.289 -3.967 4.237 1.00 63.25 H new ATOM 0 HD2 LYS A 13 -2.101 -2.552 1.850 1.00 52.21 H new ATOM 0 HD3 LYS A 13 -1.232 -3.894 2.568 1.00 52.21 H new ATOM 0 HE2 LYS A 13 -2.524 -5.046 1.033 1.00 34.41 H new ATOM 0 HE3 LYS A 13 -3.588 -5.115 2.424 1.00 34.41 H new ATOM 0 HZ1 LYS A 13 -5.114 -4.132 1.175 1.00 0.21 H new ATOM 0 HZ2 LYS A 13 -4.171 -2.720 1.164 1.00 0.21 H new ATOM 0 HZ3 LYS A 13 -4.010 -3.859 -0.086 1.00 0.21 H new ATOM 225 N ALA A 14 -6.169 -1.945 6.263 1.00 52.24 N ATOM 226 CA ALA A 14 -7.051 -2.811 7.036 1.00 63.12 C ATOM 227 C ALA A 14 -8.384 -3.013 6.324 1.00 52.44 C ATOM 228 O ALA A 14 -8.761 -2.253 5.431 1.00 2.14 O ATOM 229 CB ALA A 14 -7.274 -2.231 8.425 1.00 53.43 C ATOM 0 H ALA A 14 -6.560 -1.027 6.050 1.00 52.24 H new ATOM 0 HA ALA A 14 -6.571 -3.785 7.133 1.00 63.12 H new ATOM 0 HB1 ALA A 14 -7.934 -2.887 8.992 1.00 53.43 H new ATOM 0 HB2 ALA A 14 -6.318 -2.145 8.941 1.00 53.43 H new ATOM 0 HB3 ALA A 14 -7.730 -1.245 8.339 1.00 53.43 H new ATOM 235 N PRO A 15 -9.117 -4.063 6.726 1.00 73.21 N ATOM 236 CA PRO A 15 -10.420 -4.389 6.139 1.00 13.13 C ATOM 237 C PRO A 15 -11.494 -3.372 6.508 1.00 41.12 C ATOM 238 O PRO A 15 -12.608 -3.414 5.987 1.00 11.15 O ATOM 239 CB PRO A 15 -10.748 -5.757 6.742 1.00 53.32 C ATOM 240 CG PRO A 15 -9.989 -5.798 8.023 1.00 63.35 C ATOM 241 CD PRO A 15 -8.731 -5.010 7.784 1.00 1.41 C ATOM 0 HA PRO A 15 -10.389 -4.385 5.049 1.00 13.13 H new ATOM 0 HB2 PRO A 15 -11.819 -5.868 6.913 1.00 53.32 H new ATOM 0 HB3 PRO A 15 -10.446 -6.566 6.077 1.00 53.32 H new ATOM 0 HG2 PRO A 15 -10.572 -5.365 8.836 1.00 63.35 H new ATOM 0 HG3 PRO A 15 -9.758 -6.825 8.307 1.00 63.35 H new ATOM 0 HD2 PRO A 15 -8.403 -4.493 8.686 1.00 1.41 H new ATOM 0 HD3 PRO A 15 -7.909 -5.652 7.468 1.00 1.41 H new TER 246 PRO A 15