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= -0.151 X(o=-0.5,f=-0.39) USER MOD Set 1.2: A 6 GLN : amide:sc= -0.345 X(o=-0.5,f=-0.39) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 167:sc= -0.045 (180deg=-0.479) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.694 -0.267 2.366 1.00 54.51 N ATOM 2 CA MET A 1 4.261 -0.294 2.637 1.00 63.34 C ATOM 3 C MET A 1 3.981 0.011 4.106 1.00 75.40 C ATOM 4 O MET A 1 2.961 -0.408 4.653 1.00 62.23 O ATOM 5 CB MET A 1 3.675 -1.658 2.268 1.00 23.32 C ATOM 6 CG MET A 1 4.501 -2.831 2.772 1.00 73.41 C ATOM 7 SD MET A 1 3.589 -4.386 2.741 1.00 62.55 S ATOM 8 CE MET A 1 4.539 -5.313 1.539 1.00 24.34 C ATOM 0 H1 MET A 1 5.879 -0.687 1.432 1.00 54.51 H new ATOM 0 H2 MET A 1 6.031 0.717 2.376 1.00 54.51 H new ATOM 0 H3 MET A 1 6.196 -0.812 3.096 1.00 54.51 H new ATOM 0 HA MET A 1 3.787 0.474 2.026 1.00 63.34 H new ATOM 0 HB2 MET A 1 2.666 -1.733 2.675 1.00 23.32 H new ATOM 0 HB3 MET A 1 3.587 -1.725 1.184 1.00 23.32 H new ATOM 0 HG2 MET A 1 5.398 -2.928 2.161 1.00 73.41 H new ATOM 0 HG3 MET A 1 4.830 -2.627 3.791 1.00 73.41 H new ATOM 0 HE1 MET A 1 4.097 -6.301 1.410 1.00 24.34 H new ATOM 0 HE2 MET A 1 4.533 -4.785 0.585 1.00 24.34 H new ATOM 0 HE3 MET A 1 5.566 -5.417 1.889 1.00 24.34 H new ATOM 16 N TRP A 2 4.893 0.743 4.737 1.00 71.13 N ATOM 17 CA TRP A 2 4.743 1.103 6.142 1.00 72.34 C ATOM 18 C TRP A 2 4.361 2.572 6.290 1.00 51.15 C ATOM 19 O TRP A 2 4.813 3.420 5.521 1.00 54.11 O ATOM 20 CB TRP A 2 6.039 0.823 6.903 1.00 24.13 C ATOM 21 CG TRP A 2 5.867 0.821 8.392 1.00 61.13 C ATOM 22 CD1 TRP A 2 4.844 0.255 9.097 1.00 42.44 C ATOM 23 CD2 TRP A 2 6.742 1.416 9.358 1.00 35.04 C ATOM 24 NE1 TRP A 2 5.030 0.461 10.444 1.00 35.11 N ATOM 25 CE2 TRP A 2 6.187 1.170 10.629 1.00 32.24 C ATOM 26 CE3 TRP A 2 7.940 2.130 9.271 1.00 13.42 C ATOM 27 CZ2 TRP A 2 6.791 1.615 11.802 1.00 3.54 C ATOM 28 CZ3 TRP A 2 8.538 2.570 10.436 1.00 63.34 C ATOM 29 CH2 TRP A 2 7.963 2.311 11.688 1.00 2.04 C ATOM 0 H TRP A 2 5.743 1.098 4.298 1.00 71.13 H new ATOM 0 HA TRP A 2 3.943 0.494 6.563 1.00 72.34 H new ATOM 0 HB2 TRP A 2 6.434 -0.143 6.589 1.00 24.13 H new ATOM 0 HB3 TRP A 2 6.781 1.574 6.631 1.00 24.13 H new ATOM 0 HD1 TRP A 2 4.011 -0.276 8.661 1.00 42.44 H new ATOM 0 HE1 TRP A 2 4.407 0.138 11.185 1.00 35.11 H new ATOM 0 HE3 TRP A 2 8.390 2.334 8.311 1.00 13.42 H new ATOM 0 HZ2 TRP A 2 6.350 1.418 12.768 1.00 3.54 H new ATOM 0 HZ3 TRP A 2 9.464 3.123 10.381 1.00 63.34 H new ATOM 0 HH2 TRP A 2 8.455 2.668 12.580 1.00 2.04 H new ATOM 39 N GLN A 3 3.526 2.866 7.282 1.00 61.04 N ATOM 40 CA GLN A 3 3.083 4.233 7.528 1.00 3.35 C ATOM 41 C GLN A 3 2.382 4.807 6.302 1.00 31.15 C ATOM 42 O GLN A 3 2.519 5.992 5.995 1.00 55.31 O ATOM 43 CB GLN A 3 4.273 5.115 7.910 1.00 64.41 C ATOM 44 CG GLN A 3 4.915 4.731 9.234 1.00 54.11 C ATOM 45 CD GLN A 3 5.656 5.885 9.879 1.00 21.40 C ATOM 46 OE1 GLN A 3 5.524 6.130 11.079 1.00 3.52 O ATOM 47 NE2 GLN A 3 6.443 6.602 9.086 1.00 3.22 N ATOM 0 H GLN A 3 3.143 2.176 7.928 1.00 61.04 H new ATOM 0 HA GLN A 3 2.372 4.215 8.354 1.00 3.35 H new ATOM 0 HB2 GLN A 3 5.024 5.059 7.122 1.00 64.41 H new ATOM 0 HB3 GLN A 3 3.943 6.153 7.963 1.00 64.41 H new ATOM 0 HG2 GLN A 3 4.145 4.372 9.916 1.00 54.11 H new ATOM 0 HG3 GLN A 3 5.607 3.905 9.072 1.00 54.11 H new ATOM 0 HE21 GLN A 3 6.523 6.364 8.097 1.00 3.22 H new ATOM 0 HE22 GLN A 3 6.967 7.390 9.465 1.00 3.22 H new ATOM 54 N ARG A 4 1.633 3.960 5.603 1.00 70.13 N ATOM 55 CA ARG A 4 0.912 4.384 4.409 1.00 3.43 C ATOM 56 C ARG A 4 -0.487 4.879 4.766 1.00 73.10 C ATOM 57 O ARG A 4 -0.973 5.857 4.198 1.00 70.02 O ATOM 58 CB ARG A 4 0.817 3.230 3.409 1.00 35.42 C ATOM 59 CG ARG A 4 1.788 3.351 2.245 1.00 73.34 C ATOM 60 CD ARG A 4 1.318 2.549 1.042 1.00 5.12 C ATOM 61 NE ARG A 4 0.394 3.308 0.204 1.00 20.24 N ATOM 62 CZ ARG A 4 0.761 4.344 -0.542 1.00 24.33 C ATOM 63 NH1 ARG A 4 2.026 4.741 -0.555 1.00 3.40 N ATOM 64 NH2 ARG A 4 -0.137 4.984 -1.279 1.00 74.44 N ATOM 0 H ARG A 4 1.510 2.976 5.843 1.00 70.13 H new ATOM 0 HA ARG A 4 1.464 5.206 3.954 1.00 3.43 H new ATOM 0 HB2 ARG A 4 1.004 2.292 3.931 1.00 35.42 H new ATOM 0 HB3 ARG A 4 -0.200 3.181 3.019 1.00 35.42 H new ATOM 0 HG2 ARG A 4 1.894 4.399 1.966 1.00 73.34 H new ATOM 0 HG3 ARG A 4 2.773 3.002 2.554 1.00 73.34 H new ATOM 0 HD2 ARG A 4 2.181 2.247 0.448 1.00 5.12 H new ATOM 0 HD3 ARG A 4 0.831 1.636 1.383 1.00 5.12 H new ATOM 0 HE ARG A 4 -0.587 3.027 0.191 1.00 20.24 H new ATOM 0 HH11 ARG A 4 2.720 4.251 0.009 1.00 3.40 H new ATOM 0 HH12 ARG A 4 2.305 5.537 -1.129 1.00 3.40 H new ATOM 0 HH21 ARG A 4 -1.111 4.681 -1.273 1.00 74.44 H new ATOM 0 HH22 ARG A 4 0.146 5.779 -1.851 1.00 74.44 H new ATOM 75 N ARG A 5 -1.128 4.196 5.707 1.00 41.41 N ATOM 76 CA ARG A 5 -2.471 4.564 6.138 1.00 72.45 C ATOM 77 C ARG A 5 -2.419 5.520 7.326 1.00 34.35 C ATOM 78 O ARG A 5 -3.447 6.025 7.775 1.00 52.45 O ATOM 79 CB ARG A 5 -3.272 3.315 6.510 1.00 65.25 C ATOM 80 CG ARG A 5 -4.220 2.851 5.418 1.00 50.24 C ATOM 81 CD ARG A 5 -4.129 1.348 5.202 1.00 31.34 C ATOM 82 NE ARG A 5 -2.766 0.922 4.894 1.00 55.13 N ATOM 83 CZ ARG A 5 -2.232 0.989 3.679 1.00 52.31 C ATOM 84 NH1 ARG A 5 -2.942 1.463 2.664 1.00 70.13 N ATOM 85 NH2 ARG A 5 -0.985 0.582 3.477 1.00 44.33 N ATOM 0 H ARG A 5 -0.739 3.384 6.186 1.00 41.41 H new ATOM 0 HA ARG A 5 -2.965 5.070 5.308 1.00 72.45 H new ATOM 0 HB2 ARG A 5 -2.580 2.507 6.746 1.00 65.25 H new ATOM 0 HB3 ARG A 5 -3.845 3.518 7.415 1.00 65.25 H new ATOM 0 HG2 ARG A 5 -5.242 3.120 5.684 1.00 50.24 H new ATOM 0 HG3 ARG A 5 -3.986 3.368 4.488 1.00 50.24 H new ATOM 0 HD2 ARG A 5 -4.477 0.831 6.096 1.00 31.34 H new ATOM 0 HD3 ARG A 5 -4.793 1.058 4.387 1.00 31.34 H new ATOM 0 HE ARG A 5 -2.193 0.553 5.653 1.00 55.13 H new ATOM 0 HH11 ARG A 5 -3.901 1.777 2.815 1.00 70.13 H new ATOM 0 HH12 ARG A 5 -2.529 1.513 1.733 1.00 70.13 H new ATOM 0 HH21 ARG A 5 -0.435 0.217 4.255 1.00 44.33 H new ATOM 0 HH22 ARG A 5 -0.576 0.634 2.544 1.00 44.33 H new ATOM 96 N GLN A 6 -1.213 5.765 7.829 1.00 71.51 N ATOM 97 CA GLN A 6 -1.027 6.660 8.965 1.00 0.34 C ATOM 98 C GLN A 6 -1.605 8.040 8.671 1.00 45.34 C ATOM 99 O GLN A 6 -1.961 8.783 9.587 1.00 43.20 O ATOM 100 CB GLN A 6 0.459 6.780 9.308 1.00 22.12 C ATOM 101 CG GLN A 6 0.913 5.816 10.393 1.00 11.33 C ATOM 102 CD GLN A 6 1.812 6.474 11.421 1.00 55.23 C ATOM 103 OE1 GLN A 6 1.605 7.630 11.793 1.00 1.45 O ATOM 104 NE2 GLN A 6 2.815 5.740 11.886 1.00 5.14 N ATOM 0 H GLN A 6 -0.351 5.357 7.468 1.00 71.51 H new ATOM 0 HA GLN A 6 -1.558 6.238 9.819 1.00 0.34 H new ATOM 0 HB2 GLN A 6 1.047 6.603 8.407 1.00 22.12 H new ATOM 0 HB3 GLN A 6 0.668 7.800 9.630 1.00 22.12 H new ATOM 0 HG2 GLN A 6 0.038 5.401 10.894 1.00 11.33 H new ATOM 0 HG3 GLN A 6 1.443 4.982 9.934 1.00 11.33 H new ATOM 0 HE21 GLN A 6 2.948 4.787 11.549 1.00 5.14 H new ATOM 0 HE22 GLN A 6 3.453 6.129 12.580 1.00 5.14 H new ATOM 111 N ARG A 7 -1.697 8.377 7.389 1.00 71.53 N ATOM 112 CA ARG A 7 -2.232 9.669 6.975 1.00 24.20 C ATOM 113 C ARG A 7 -3.755 9.678 7.053 1.00 13.21 C ATOM 114 O ARG A 7 -4.377 10.737 7.124 1.00 13.02 O ATOM 115 CB ARG A 7 -1.781 9.999 5.551 1.00 72.31 C ATOM 116 CG ARG A 7 -0.411 10.655 5.482 1.00 43.23 C ATOM 117 CD ARG A 7 0.392 10.144 4.296 1.00 21.41 C ATOM 118 NE ARG A 7 1.744 9.751 4.680 1.00 24.24 N ATOM 119 CZ ARG A 7 2.746 10.612 4.831 1.00 54.22 C ATOM 120 NH1 ARG A 7 2.545 11.907 4.632 1.00 14.24 N ATOM 121 NH2 ARG A 7 3.949 10.178 5.182 1.00 3.44 N ATOM 0 H ARG A 7 -1.408 7.774 6.619 1.00 71.53 H new ATOM 0 HA ARG A 7 -1.847 10.428 7.656 1.00 24.20 H new ATOM 0 HB2 ARG A 7 -1.765 9.082 4.962 1.00 72.31 H new ATOM 0 HB3 ARG A 7 -2.515 10.661 5.091 1.00 72.31 H new ATOM 0 HG2 ARG A 7 -0.527 11.736 5.405 1.00 43.23 H new ATOM 0 HG3 ARG A 7 0.135 10.458 6.405 1.00 43.23 H new ATOM 0 HD2 ARG A 7 -0.121 9.291 3.851 1.00 21.41 H new ATOM 0 HD3 ARG A 7 0.443 10.919 3.532 1.00 21.41 H new ATOM 0 HE ARG A 7 1.931 8.761 4.841 1.00 24.24 H new ATOM 0 HH11 ARG A 7 1.621 12.244 4.363 1.00 14.24 H new ATOM 0 HH12 ARG A 7 3.315 12.566 4.748 1.00 14.24 H new ATOM 0 HH21 ARG A 7 4.107 9.182 5.337 1.00 3.44 H new ATOM 0 HH22 ARG A 7 4.716 10.840 5.297 1.00 3.44 H new ATOM 132 N ARG A 8 -4.349 8.489 7.038 1.00 51.42 N ATOM 133 CA ARG A 8 -5.800 8.359 7.105 1.00 51.01 C ATOM 134 C ARG A 8 -6.259 8.121 8.541 1.00 35.12 C ATOM 135 O ARG A 8 -7.304 8.618 8.960 1.00 32.21 O ATOM 136 CB ARG A 8 -6.272 7.212 6.211 1.00 13.10 C ATOM 137 CG ARG A 8 -6.591 7.640 4.788 1.00 35.04 C ATOM 138 CD ARG A 8 -5.975 6.693 3.769 1.00 23.31 C ATOM 139 NE ARG A 8 -5.972 7.261 2.424 1.00 13.41 N ATOM 140 CZ ARG A 8 -5.414 6.666 1.376 1.00 61.22 C ATOM 141 NH1 ARG A 8 -4.818 5.491 1.517 1.00 11.24 N ATOM 142 NH2 ARG A 8 -5.453 7.246 0.183 1.00 72.23 N ATOM 0 H ARG A 8 -3.848 7.602 6.980 1.00 51.42 H new ATOM 0 HA ARG A 8 -6.240 9.291 6.751 1.00 51.01 H new ATOM 0 HB2 ARG A 8 -5.501 6.442 6.185 1.00 13.10 H new ATOM 0 HB3 ARG A 8 -7.160 6.760 6.653 1.00 13.10 H new ATOM 0 HG2 ARG A 8 -7.672 7.671 4.650 1.00 35.04 H new ATOM 0 HG3 ARG A 8 -6.219 8.650 4.619 1.00 35.04 H new ATOM 0 HD2 ARG A 8 -4.953 6.458 4.065 1.00 23.31 H new ATOM 0 HD3 ARG A 8 -6.530 5.755 3.765 1.00 23.31 H new ATOM 0 HE ARG A 8 -6.423 8.165 2.281 1.00 13.41 H new ATOM 0 HH11 ARG A 8 -4.787 5.041 2.432 1.00 11.24 H new ATOM 0 HH12 ARG A 8 -4.390 5.036 0.710 1.00 11.24 H new ATOM 0 HH21 ARG A 8 -5.912 8.150 0.070 1.00 72.23 H new ATOM 0 HH22 ARG A 8 -5.024 6.788 -0.621 1.00 72.23 H new ATOM 153 N GLY A 9 -5.471 7.357 9.290 1.00 3.04 N ATOM 154 CA GLY A 9 -5.813 7.066 10.670 1.00 4.24 C ATOM 155 C GLY A 9 -5.896 5.577 10.945 1.00 2.04 C ATOM 156 O GLY A 9 -6.446 5.158 11.962 1.00 53.33 O ATOM 0 H GLY A 9 -4.601 6.934 8.966 1.00 3.04 H new ATOM 0 HA2 GLY A 9 -5.068 7.513 11.328 1.00 4.24 H new ATOM 0 HA3 GLY A 9 -6.769 7.531 10.910 1.00 4.24 H new ATOM 160 N GLU A 10 -5.348 4.777 10.035 1.00 65.21 N ATOM 161 CA GLU A 10 -5.366 3.327 10.184 1.00 42.30 C ATOM 162 C GLU A 10 -3.947 2.772 10.275 1.00 42.15 C ATOM 163 O GLU A 10 -3.724 1.701 10.840 1.00 30.42 O ATOM 164 CB GLU A 10 -6.103 2.680 9.010 1.00 43.42 C ATOM 165 CG GLU A 10 -7.612 2.638 9.189 1.00 14.13 C ATOM 166 CD GLU A 10 -8.319 1.974 8.023 1.00 2.41 C ATOM 167 OE1 GLU A 10 -8.309 2.551 6.916 1.00 74.34 O ATOM 168 OE2 GLU A 10 -8.880 0.876 8.219 1.00 55.14 O ATOM 0 H GLU A 10 -4.887 5.109 9.188 1.00 65.21 H new ATOM 0 HA GLU A 10 -5.891 3.089 11.109 1.00 42.30 H new ATOM 0 HB2 GLU A 10 -5.869 3.229 8.098 1.00 43.42 H new ATOM 0 HB3 GLU A 10 -5.733 1.664 8.875 1.00 43.42 H new ATOM 0 HG2 GLU A 10 -7.851 2.101 10.107 1.00 14.13 H new ATOM 0 HG3 GLU A 10 -7.989 3.654 9.307 1.00 14.13 H new ATOM 173 N GLU A 11 -2.993 3.509 9.716 1.00 24.32 N ATOM 174 CA GLU A 11 -1.596 3.090 9.733 1.00 51.13 C ATOM 175 C GLU A 11 -1.360 1.942 8.756 1.00 11.30 C ATOM 176 O GLU A 11 -0.597 2.073 7.799 1.00 65.35 O ATOM 177 CB GLU A 11 -1.185 2.666 11.144 1.00 65.30 C ATOM 178 CG GLU A 11 0.313 2.737 11.389 1.00 12.00 C ATOM 179 CD GLU A 11 0.662 3.492 12.657 1.00 3.42 C ATOM 180 OE1 GLU A 11 -0.045 4.469 12.979 1.00 1.43 O ATOM 181 OE2 GLU A 11 1.642 3.105 13.328 1.00 20.33 O ATOM 0 H GLU A 11 -3.161 4.398 9.246 1.00 24.32 H new ATOM 0 HA GLU A 11 -0.985 3.938 9.424 1.00 51.13 H new ATOM 0 HB2 GLU A 11 -1.694 3.302 11.868 1.00 65.30 H new ATOM 0 HB3 GLU A 11 -1.526 1.646 11.321 1.00 65.30 H new ATOM 0 HG2 GLU A 11 0.716 1.726 11.450 1.00 12.00 H new ATOM 0 HG3 GLU A 11 0.794 3.221 10.539 1.00 12.00 H new ATOM 186 N ARG A 12 -2.022 0.816 9.005 1.00 22.51 N ATOM 187 CA ARG A 12 -1.884 -0.356 8.150 1.00 22.43 C ATOM 188 C ARG A 12 -3.233 -0.766 7.566 1.00 32.34 C ATOM 189 O ARG A 12 -4.284 -0.438 8.116 1.00 61.02 O ATOM 190 CB ARG A 12 -1.281 -1.521 8.938 1.00 51.34 C ATOM 191 CG ARG A 12 0.146 -1.274 9.395 1.00 5.14 C ATOM 192 CD ARG A 12 1.086 -1.092 8.214 1.00 2.41 C ATOM 193 NE ARG A 12 0.998 -2.202 7.269 1.00 32.31 N ATOM 194 CZ ARG A 12 1.573 -3.383 7.467 1.00 51.34 C ATOM 195 NH1 ARG A 12 2.271 -3.607 8.571 1.00 3.54 N ATOM 196 NH2 ARG A 12 1.447 -4.344 6.560 1.00 22.15 N ATOM 0 H ARG A 12 -2.659 0.691 9.792 1.00 22.51 H new ATOM 0 HA ARG A 12 -1.216 -0.098 7.328 1.00 22.43 H new ATOM 0 HB2 ARG A 12 -1.904 -1.719 9.811 1.00 51.34 H new ATOM 0 HB3 ARG A 12 -1.305 -2.418 8.319 1.00 51.34 H new ATOM 0 HG2 ARG A 12 0.178 -0.387 10.027 1.00 5.14 H new ATOM 0 HG3 ARG A 12 0.484 -2.112 10.005 1.00 5.14 H new ATOM 0 HD2 ARG A 12 0.848 -0.160 7.702 1.00 2.41 H new ATOM 0 HD3 ARG A 12 2.110 -1.004 8.576 1.00 2.41 H new ATOM 0 HE ARG A 12 0.466 -2.063 6.410 1.00 32.31 H new ATOM 0 HH11 ARG A 12 2.368 -2.872 9.271 1.00 3.54 H new ATOM 0 HH12 ARG A 12 2.711 -4.515 8.721 1.00 3.54 H new ATOM 0 HH21 ARG A 12 0.908 -4.176 5.710 1.00 22.15 H new ATOM 0 HH22 ARG A 12 1.889 -5.251 6.713 1.00 22.15 H new ATOM 207 N LYS A 13 -3.194 -1.482 6.448 1.00 54.03 N ATOM 208 CA LYS A 13 -4.412 -1.938 5.789 1.00 74.35 C ATOM 209 C LYS A 13 -5.253 -2.793 6.731 1.00 54.41 C ATOM 210 O LYS A 13 -4.843 -3.884 7.126 1.00 64.31 O ATOM 211 CB LYS A 13 -4.068 -2.735 4.529 1.00 31.23 C ATOM 212 CG LYS A 13 -5.208 -2.815 3.528 1.00 70.41 C ATOM 213 CD LYS A 13 -4.710 -3.191 2.144 1.00 14.45 C ATOM 214 CE LYS A 13 -5.864 -3.483 1.196 1.00 70.31 C ATOM 215 NZ LYS A 13 -5.393 -4.077 -0.086 1.00 21.41 N ATOM 0 H LYS A 13 -2.332 -1.759 5.979 1.00 54.03 H new ATOM 0 HA LYS A 13 -4.993 -1.060 5.508 1.00 74.35 H new ATOM 0 HB2 LYS A 13 -3.203 -2.280 4.046 1.00 31.23 H new ATOM 0 HB3 LYS A 13 -3.777 -3.745 4.817 1.00 31.23 H new ATOM 0 HG2 LYS A 13 -5.938 -3.551 3.865 1.00 70.41 H new ATOM 0 HG3 LYS A 13 -5.721 -1.854 3.482 1.00 70.41 H new ATOM 0 HD2 LYS A 13 -4.104 -2.380 1.742 1.00 14.45 H new ATOM 0 HD3 LYS A 13 -4.065 -4.067 2.214 1.00 14.45 H new ATOM 0 HE2 LYS A 13 -6.565 -4.166 1.677 1.00 70.31 H new ATOM 0 HE3 LYS A 13 -6.407 -2.561 0.991 1.00 70.31 H new ATOM 0 HZ1 LYS A 13 -6.209 -4.261 -0.704 1.00 21.41 H new ATOM 0 HZ2 LYS A 13 -4.744 -3.415 -0.558 1.00 21.41 H new ATOM 0 HZ3 LYS A 13 -4.897 -4.970 0.107 1.00 21.41 H new ATOM 225 N ALA A 14 -6.433 -2.293 7.083 1.00 74.35 N ATOM 226 CA ALA A 14 -7.333 -3.014 7.975 1.00 60.42 C ATOM 227 C ALA A 14 -8.791 -2.771 7.599 1.00 22.02 C ATOM 228 O ALA A 14 -9.122 -1.826 6.883 1.00 52.11 O ATOM 229 CB ALA A 14 -7.083 -2.604 9.419 1.00 43.44 C ATOM 0 H ALA A 14 -6.788 -1.392 6.764 1.00 74.35 H new ATOM 0 HA ALA A 14 -7.132 -4.080 7.870 1.00 60.42 H new ATOM 0 HB1 ALA A 14 -7.761 -3.150 10.075 1.00 43.44 H new ATOM 0 HB2 ALA A 14 -6.053 -2.835 9.690 1.00 43.44 H new ATOM 0 HB3 ALA A 14 -7.255 -1.533 9.528 1.00 43.44 H new ATOM 235 N PRO A 15 -9.683 -3.643 8.090 1.00 40.13 N ATOM 236 CA PRO A 15 -11.119 -3.544 7.818 1.00 55.34 C ATOM 237 C PRO A 15 -11.760 -2.346 8.512 1.00 43.42 C ATOM 238 O PRO A 15 -12.933 -2.046 8.293 1.00 23.31 O ATOM 239 CB PRO A 15 -11.679 -4.852 8.383 1.00 2.30 C ATOM 240 CG PRO A 15 -10.704 -5.258 9.433 1.00 50.41 C ATOM 241 CD PRO A 15 -9.358 -4.792 8.951 1.00 4.54 C ATOM 0 HA PRO A 15 -11.323 -3.400 6.757 1.00 55.34 H new ATOM 0 HB2 PRO A 15 -12.675 -4.708 8.802 1.00 2.30 H new ATOM 0 HB3 PRO A 15 -11.766 -5.613 7.608 1.00 2.30 H new ATOM 0 HG2 PRO A 15 -10.953 -4.805 10.393 1.00 50.41 H new ATOM 0 HG3 PRO A 15 -10.714 -6.338 9.578 1.00 50.41 H new ATOM 0 HD2 PRO A 15 -8.712 -4.503 9.780 1.00 4.54 H new ATOM 0 HD3 PRO A 15 -8.836 -5.573 8.398 1.00 4.54 H new TER 246 PRO A 15