USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 230 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.7) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -137:sc= -0.44 (180deg=-2.03) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.691 9.341 8.078 1.00 62.13 N ATOM 2 CA ARG A 1 0.612 10.139 7.521 1.00 32.23 C ATOM 3 C ARG A 1 1.123 11.528 7.134 1.00 25.22 C ATOM 4 O ARG A 1 1.251 12.406 7.986 1.00 33.11 O ATOM 5 CB ARG A 1 -0.536 10.286 8.522 1.00 53.32 C ATOM 6 CG ARG A 1 -1.853 10.592 7.805 1.00 43.35 C ATOM 7 CD ARG A 1 -2.853 11.256 8.753 1.00 2.04 C ATOM 8 NE ARG A 1 -3.588 10.223 9.517 1.00 52.22 N ATOM 9 CZ ARG A 1 -3.165 9.704 10.689 1.00 74.10 C ATOM 10 NH1 ARG A 1 -2.006 10.118 11.243 1.00 20.41 N ATOM 11 NH2 ARG A 1 -3.903 8.785 11.285 1.00 5.30 N ATOM 0 H1 ARG A 1 1.330 8.401 8.336 1.00 62.13 H new ATOM 0 H2 ARG A 1 2.448 9.239 7.372 1.00 62.13 H new ATOM 0 H3 ARG A 1 2.069 9.811 8.925 1.00 62.13 H new ATOM 0 HA ARG A 1 0.243 9.625 6.634 1.00 32.23 H new ATOM 0 HB2 ARG A 1 -0.638 9.368 9.101 1.00 53.32 H new ATOM 0 HB3 ARG A 1 -0.308 11.085 9.228 1.00 53.32 H new ATOM 0 HG2 ARG A 1 -1.664 11.246 6.954 1.00 43.35 H new ATOM 0 HG3 ARG A 1 -2.279 9.670 7.410 1.00 43.35 H new ATOM 0 HD2 ARG A 1 -2.330 11.923 9.438 1.00 2.04 H new ATOM 0 HD3 ARG A 1 -3.554 11.868 8.185 1.00 2.04 H new ATOM 0 HE ARG A 1 -4.470 9.882 9.134 1.00 52.22 H new ATOM 0 HH11 ARG A 1 -1.442 10.828 10.776 1.00 20.41 H new ATOM 0 HH12 ARG A 1 -1.694 9.721 12.129 1.00 20.41 H new ATOM 0 HH21 ARG A 1 -4.778 8.478 10.859 1.00 5.30 H new ATOM 0 HH22 ARG A 1 -3.598 8.382 12.171 1.00 5.30 H new ATOM 24 N GLY A 2 1.403 11.683 5.849 1.00 41.34 N ATOM 25 CA GLY A 2 1.898 12.951 5.338 1.00 21.43 C ATOM 26 C GLY A 2 2.629 12.758 4.008 1.00 51.21 C ATOM 27 O GLY A 2 3.757 12.269 3.980 1.00 20.34 O ATOM 0 H GLY A 2 1.297 10.952 5.146 1.00 41.34 H new ATOM 0 HA2 GLY A 2 1.066 13.642 5.203 1.00 21.43 H new ATOM 0 HA3 GLY A 2 2.573 13.402 6.066 1.00 21.43 H new ATOM 31 N LYS A 3 1.956 13.153 2.937 1.00 1.42 N ATOM 32 CA LYS A 3 2.527 13.031 1.607 1.00 64.42 C ATOM 33 C LYS A 3 3.863 13.775 1.559 1.00 23.14 C ATOM 34 O LYS A 3 4.130 14.633 2.400 1.00 62.43 O ATOM 35 CB LYS A 3 1.526 13.497 0.548 1.00 33.14 C ATOM 36 CG LYS A 3 1.357 15.017 0.585 1.00 3.21 C ATOM 37 CD LYS A 3 -0.091 15.416 0.294 1.00 61.43 C ATOM 38 CE LYS A 3 -0.835 15.761 1.585 1.00 30.53 C ATOM 39 NZ LYS A 3 -2.051 16.549 1.288 1.00 55.43 N ATOM 0 H LYS A 3 1.020 13.558 2.964 1.00 1.42 H new ATOM 0 HA LYS A 3 2.735 11.986 1.378 1.00 64.42 H new ATOM 0 HB2 LYS A 3 1.867 13.189 -0.440 1.00 33.14 H new ATOM 0 HB3 LYS A 3 0.562 13.016 0.717 1.00 33.14 H new ATOM 0 HG2 LYS A 3 1.652 15.395 1.564 1.00 3.21 H new ATOM 0 HG3 LYS A 3 2.019 15.478 -0.148 1.00 3.21 H new ATOM 0 HD2 LYS A 3 -0.107 16.273 -0.379 1.00 61.43 H new ATOM 0 HD3 LYS A 3 -0.601 14.599 -0.217 1.00 61.43 H new ATOM 0 HE2 LYS A 3 -1.107 14.846 2.110 1.00 30.53 H new ATOM 0 HE3 LYS A 3 -0.181 16.327 2.248 1.00 30.53 H new ATOM 0 HZ1 LYS A 3 -2.544 16.775 2.176 1.00 55.43 H new ATOM 0 HZ2 LYS A 3 -1.784 17.431 0.806 1.00 55.43 H new ATOM 0 HZ3 LYS A 3 -2.681 15.996 0.673 1.00 55.43 H new ATOM 52 N TRP A 4 4.667 13.419 0.568 1.00 4.52 N ATOM 53 CA TRP A 4 5.969 14.043 0.400 1.00 1.13 C ATOM 54 C TRP A 4 6.175 14.312 -1.092 1.00 4.23 C ATOM 55 O TRP A 4 5.381 13.871 -1.921 1.00 44.43 O ATOM 56 CB TRP A 4 7.074 13.178 1.010 1.00 0.31 C ATOM 57 CG TRP A 4 6.861 11.675 0.826 1.00 74.54 C ATOM 58 CD1 TRP A 4 5.969 10.886 1.441 1.00 0.14 C ATOM 59 CD2 TRP A 4 7.593 10.805 -0.063 1.00 70.23 C ATOM 60 NE1 TRP A 4 6.073 9.577 1.016 1.00 13.23 N ATOM 61 CE2 TRP A 4 7.092 9.526 0.072 1.00 14.31 C ATOM 62 CE3 TRP A 4 8.644 11.089 -0.953 1.00 3.25 C ATOM 63 CZ2 TRP A 4 7.580 8.431 -0.650 1.00 74.04 C ATOM 64 CZ3 TRP A 4 9.121 9.984 -1.667 1.00 70.42 C ATOM 65 CH2 TRP A 4 8.627 8.690 -1.542 1.00 41.42 C ATOM 0 H TRP A 4 4.442 12.707 -0.127 1.00 4.52 H new ATOM 0 HA TRP A 4 6.014 14.992 0.934 1.00 1.13 H new ATOM 0 HB2 TRP A 4 8.028 13.457 0.562 1.00 0.31 H new ATOM 0 HB3 TRP A 4 7.146 13.397 2.075 1.00 0.31 H new ATOM 0 HD1 TRP A 4 5.258 11.231 2.177 1.00 0.14 H new ATOM 0 HE1 TRP A 4 5.506 8.792 1.336 1.00 13.23 H new ATOM 0 HE3 TRP A 4 9.051 12.082 -1.076 1.00 3.25 H new ATOM 0 HZ2 TRP A 4 7.171 7.439 -0.526 1.00 74.04 H new ATOM 0 HZ3 TRP A 4 9.930 10.148 -2.364 1.00 70.42 H new ATOM 0 HH2 TRP A 4 9.049 7.889 -2.130 1.00 41.42 H new ATOM 76 N THR A 5 7.246 15.035 -1.387 1.00 70.45 N ATOM 77 CA THR A 5 7.567 15.368 -2.765 1.00 32.21 C ATOM 78 C THR A 5 9.057 15.147 -3.034 1.00 13.53 C ATOM 79 O THR A 5 9.881 16.007 -2.725 1.00 34.12 O ATOM 80 CB THR A 5 7.109 16.805 -3.023 1.00 33.42 C ATOM 81 OG1 THR A 5 5.781 16.844 -2.506 1.00 64.20 O ATOM 82 CG2 THR A 5 6.937 17.106 -4.513 1.00 45.10 C ATOM 0 H THR A 5 7.902 15.399 -0.696 1.00 70.45 H new ATOM 0 HA THR A 5 7.043 14.715 -3.462 1.00 32.21 H new ATOM 0 HB THR A 5 7.832 17.499 -2.593 1.00 33.42 H new ATOM 0 HG1 THR A 5 5.408 17.741 -2.631 1.00 64.20 H new ATOM 0 HG21 THR A 5 6.611 18.138 -4.640 1.00 45.10 H new ATOM 0 HG22 THR A 5 7.888 16.960 -5.026 1.00 45.10 H new ATOM 0 HG23 THR A 5 6.190 16.435 -4.936 1.00 45.10 H new ATOM 90 N TYR A 6 9.357 13.991 -3.606 1.00 43.24 N ATOM 91 CA TYR A 6 10.734 13.647 -3.920 1.00 74.14 C ATOM 92 C TYR A 6 10.988 13.722 -5.427 1.00 53.43 C ATOM 93 O TYR A 6 10.804 12.738 -6.141 1.00 71.14 O ATOM 94 CB TYR A 6 10.924 12.202 -3.455 1.00 35.10 C ATOM 95 CG TYR A 6 12.383 11.814 -3.211 1.00 20.43 C ATOM 96 CD1 TYR A 6 13.265 11.745 -4.270 1.00 4.05 C ATOM 97 CD2 TYR A 6 12.817 11.532 -1.931 1.00 63.32 C ATOM 98 CE1 TYR A 6 14.639 11.380 -4.040 1.00 21.54 C ATOM 99 CE2 TYR A 6 14.191 11.166 -1.701 1.00 40.22 C ATOM 100 CZ TYR A 6 15.034 11.108 -2.767 1.00 1.12 C ATOM 101 OH TYR A 6 16.332 10.763 -2.550 1.00 35.14 O ATOM 0 H TYR A 6 8.671 13.280 -3.860 1.00 43.24 H new ATOM 0 HA TYR A 6 11.423 14.337 -3.433 1.00 74.14 H new ATOM 0 HB2 TYR A 6 10.360 12.050 -2.535 1.00 35.10 H new ATOM 0 HB3 TYR A 6 10.501 11.532 -4.203 1.00 35.10 H new ATOM 0 HD1 TYR A 6 12.925 11.965 -5.271 1.00 4.05 H new ATOM 0 HD2 TYR A 6 12.126 11.586 -1.102 1.00 63.32 H new ATOM 0 HE1 TYR A 6 15.340 11.323 -4.860 1.00 21.54 H new ATOM 0 HE2 TYR A 6 14.544 10.943 -0.705 1.00 40.22 H new ATOM 0 HH TYR A 6 16.471 10.598 -1.594 1.00 35.14 H new ATOM 111 N ASN A 7 11.406 14.900 -5.866 1.00 43.32 N ATOM 112 CA ASN A 7 11.688 15.117 -7.275 1.00 55.12 C ATOM 113 C ASN A 7 10.654 14.368 -8.118 1.00 71.33 C ATOM 114 O ASN A 7 11.013 13.583 -8.995 1.00 5.23 O ATOM 115 CB ASN A 7 13.074 14.589 -7.648 1.00 22.13 C ATOM 116 CG ASN A 7 14.135 15.093 -6.667 1.00 53.21 C ATOM 117 OD1 ASN A 7 13.927 16.032 -5.916 1.00 52.13 O ATOM 118 ND2 ASN A 7 15.280 14.419 -6.715 1.00 43.34 N ATOM 0 H ASN A 7 11.556 15.715 -5.271 1.00 43.32 H new ATOM 0 HA ASN A 7 11.648 16.190 -7.465 1.00 55.12 H new ATOM 0 HB2 ASN A 7 13.064 13.499 -7.650 1.00 22.13 H new ATOM 0 HB3 ASN A 7 13.328 14.907 -8.659 1.00 22.13 H new ATOM 0 HD21 ASN A 7 16.051 14.678 -6.099 1.00 43.34 H new ATOM 0 HD22 ASN A 7 15.388 13.643 -7.368 1.00 43.34 H new ATOM 125 N GLY A 8 9.390 14.636 -7.824 1.00 23.25 N ATOM 126 CA GLY A 8 8.302 13.997 -8.543 1.00 60.55 C ATOM 127 C GLY A 8 6.985 14.742 -8.320 1.00 75.15 C ATOM 128 O GLY A 8 6.806 15.856 -8.811 1.00 65.43 O ATOM 0 H GLY A 8 9.095 15.288 -7.097 1.00 23.25 H new ATOM 0 HA2 GLY A 8 8.532 13.969 -9.608 1.00 60.55 H new ATOM 0 HA3 GLY A 8 8.200 12.964 -8.212 1.00 60.55 H new ATOM 132 N ILE A 9 6.095 14.097 -7.580 1.00 1.44 N ATOM 133 CA ILE A 9 4.799 14.685 -7.286 1.00 2.35 C ATOM 134 C ILE A 9 4.346 14.240 -5.893 1.00 43.55 C ATOM 135 O ILE A 9 4.961 13.364 -5.287 1.00 50.33 O ATOM 136 CB ILE A 9 3.797 14.355 -8.393 1.00 60.43 C ATOM 137 CG1 ILE A 9 3.975 12.916 -8.882 1.00 63.23 C ATOM 138 CG2 ILE A 9 3.892 15.365 -9.538 1.00 40.12 C ATOM 139 CD1 ILE A 9 3.167 11.941 -8.024 1.00 73.21 C ATOM 0 H ILE A 9 6.246 13.173 -7.175 1.00 1.44 H new ATOM 0 HA ILE A 9 4.870 15.773 -7.267 1.00 2.35 H new ATOM 0 HB ILE A 9 2.792 14.433 -7.978 1.00 60.43 H new ATOM 0 HG12 ILE A 9 3.658 12.840 -9.922 1.00 63.23 H new ATOM 0 HG13 ILE A 9 5.030 12.645 -8.850 1.00 63.23 H new ATOM 0 HG21 ILE A 9 3.169 15.107 -10.312 1.00 40.12 H new ATOM 0 HG22 ILE A 9 3.678 16.365 -9.160 1.00 40.12 H new ATOM 0 HG23 ILE A 9 4.897 15.344 -9.959 1.00 40.12 H new ATOM 0 HD11 ILE A 9 3.311 10.926 -8.393 1.00 73.21 H new ATOM 0 HD12 ILE A 9 3.503 12.002 -6.989 1.00 73.21 H new ATOM 0 HD13 ILE A 9 2.109 12.200 -8.078 1.00 73.21 H new ATOM 151 N THR A 10 3.275 14.865 -5.427 1.00 74.33 N ATOM 152 CA THR A 10 2.732 14.544 -4.118 1.00 2.10 C ATOM 153 C THR A 10 2.583 13.030 -3.959 1.00 31.22 C ATOM 154 O THR A 10 1.562 12.459 -4.341 1.00 3.50 O ATOM 155 CB THR A 10 1.415 15.305 -3.952 1.00 44.35 C ATOM 156 OG1 THR A 10 1.816 16.604 -3.525 1.00 24.14 O ATOM 157 CG2 THR A 10 0.574 14.774 -2.791 1.00 33.44 C ATOM 0 H THR A 10 2.769 15.592 -5.932 1.00 74.33 H new ATOM 0 HA THR A 10 3.408 14.858 -3.322 1.00 2.10 H new ATOM 0 HB THR A 10 0.840 15.240 -4.876 1.00 44.35 H new ATOM 0 HG1 THR A 10 1.023 17.165 -3.395 1.00 24.14 H new ATOM 0 HG21 THR A 10 -0.349 15.349 -2.718 1.00 33.44 H new ATOM 0 HG22 THR A 10 0.335 13.725 -2.965 1.00 33.44 H new ATOM 0 HG23 THR A 10 1.136 14.869 -1.862 1.00 33.44 H new ATOM 165 N TYR A 11 3.616 12.422 -3.394 1.00 34.21 N ATOM 166 CA TYR A 11 3.612 10.985 -3.179 1.00 63.44 C ATOM 167 C TYR A 11 2.864 10.624 -1.894 1.00 65.22 C ATOM 168 O TYR A 11 2.959 11.336 -0.896 1.00 55.51 O ATOM 169 CB TYR A 11 5.080 10.577 -3.033 1.00 75.32 C ATOM 170 CG TYR A 11 5.837 10.492 -4.360 1.00 32.51 C ATOM 171 CD1 TYR A 11 5.215 10.863 -5.535 1.00 1.35 C ATOM 172 CD2 TYR A 11 7.142 10.043 -4.382 1.00 30.00 C ATOM 173 CE1 TYR A 11 5.928 10.783 -6.783 1.00 51.11 C ATOM 174 CE2 TYR A 11 7.855 9.963 -5.631 1.00 33.24 C ATOM 175 CZ TYR A 11 7.212 10.337 -6.770 1.00 25.24 C ATOM 176 OH TYR A 11 7.886 10.261 -7.949 1.00 13.12 O ATOM 0 H TYR A 11 4.461 12.898 -3.079 1.00 34.21 H new ATOM 0 HA TYR A 11 3.116 10.475 -4.005 1.00 63.44 H new ATOM 0 HB2 TYR A 11 5.583 11.294 -2.385 1.00 75.32 H new ATOM 0 HB3 TYR A 11 5.130 9.608 -2.535 1.00 75.32 H new ATOM 0 HD1 TYR A 11 4.194 11.213 -5.518 1.00 1.35 H new ATOM 0 HD2 TYR A 11 7.628 9.752 -3.463 1.00 30.00 H new ATOM 0 HE1 TYR A 11 5.453 11.071 -7.709 1.00 51.11 H new ATOM 0 HE2 TYR A 11 8.877 9.614 -5.663 1.00 33.24 H new ATOM 0 HH TYR A 11 8.793 9.927 -7.786 1.00 13.12 H new ATOM 186 N GLU A 12 2.139 9.517 -1.961 1.00 14.44 N ATOM 187 CA GLU A 12 1.375 9.053 -0.815 1.00 1.33 C ATOM 188 C GLU A 12 2.177 8.014 -0.028 1.00 50.42 C ATOM 189 O GLU A 12 2.949 7.252 -0.608 1.00 1.33 O ATOM 190 CB GLU A 12 0.022 8.487 -1.250 1.00 63.13 C ATOM 191 CG GLU A 12 0.203 7.341 -2.248 1.00 21.12 C ATOM 192 CD GLU A 12 -0.605 6.113 -1.824 1.00 61.41 C ATOM 193 OE1 GLU A 12 -1.785 6.240 -1.466 1.00 53.42 O ATOM 194 OE2 GLU A 12 0.035 4.994 -1.877 1.00 63.01 O ATOM 0 H GLU A 12 2.064 8.928 -2.790 1.00 14.44 H new ATOM 0 HA GLU A 12 1.182 9.905 -0.163 1.00 1.33 H new ATOM 0 HB2 GLU A 12 -0.525 8.131 -0.377 1.00 63.13 H new ATOM 0 HB3 GLU A 12 -0.578 9.277 -1.702 1.00 63.13 H new ATOM 0 HG2 GLU A 12 -0.113 7.664 -3.240 1.00 21.12 H new ATOM 0 HG3 GLU A 12 1.259 7.079 -2.319 1.00 21.12 H new ATOM 202 N GLY A 13 1.966 8.017 1.280 1.00 42.51 N ATOM 203 CA GLY A 13 2.660 7.085 2.152 1.00 72.32 C ATOM 204 C GLY A 13 1.856 5.795 2.325 1.00 34.33 C ATOM 205 O GLY A 13 1.988 4.865 1.531 1.00 30.10 O ATOM 0 H GLY A 13 1.324 8.650 1.757 1.00 42.51 H new ATOM 0 HA2 GLY A 13 3.641 6.854 1.736 1.00 72.32 H new ATOM 0 HA3 GLY A 13 2.827 7.547 3.125 1.00 72.32 H new ATOM 209 N GLY A 14 1.039 5.780 3.369 1.00 65.21 N ATOM 210 CA GLY A 14 0.214 4.619 3.657 1.00 51.22 C ATOM 211 C GLY A 14 -0.230 4.612 5.121 1.00 22.41 C ATOM 212 O GLY A 14 0.195 5.458 5.907 1.00 71.54 O ATOM 0 H GLY A 14 0.931 6.553 4.025 1.00 65.21 H new ATOM 0 HA2 GLY A 14 -0.661 4.620 3.008 1.00 51.22 H new ATOM 0 HA3 GLY A 14 0.772 3.709 3.438 1.00 51.22 H new ATOM 216 N GLY A 15 -1.079 3.647 5.444 1.00 65.21 N ATOM 217 CA GLY A 15 -1.584 3.518 6.800 1.00 75.20 C ATOM 218 C GLY A 15 -1.887 4.890 7.405 1.00 10.11 C ATOM 219 O GLY A 15 -1.221 5.318 8.347 1.00 60.14 O ATOM 0 H GLY A 15 -1.430 2.947 4.790 1.00 65.21 H new ATOM 0 HA2 GLY A 15 -2.488 2.909 6.799 1.00 75.20 H new ATOM 0 HA3 GLY A 15 -0.851 2.998 7.417 1.00 75.20 H new ATOM 223 N GLY A 16 -2.892 5.542 6.840 1.00 53.13 N ATOM 224 CA GLY A 16 -3.291 6.857 7.312 1.00 52.23 C ATOM 225 C GLY A 16 -4.304 7.498 6.360 1.00 63.41 C ATOM 226 O GLY A 16 -3.933 8.289 5.495 1.00 40.44 O ATOM 0 H GLY A 16 -3.442 5.184 6.059 1.00 53.13 H new ATOM 0 HA2 GLY A 16 -3.725 6.773 8.308 1.00 52.23 H new ATOM 0 HA3 GLY A 16 -2.413 7.497 7.400 1.00 52.23 H new ATOM 230 N SER A 17 -5.562 7.131 6.552 1.00 73.22 N ATOM 231 CA SER A 17 -6.631 7.660 5.721 1.00 21.52 C ATOM 232 C SER A 17 -7.834 8.030 6.590 1.00 14.12 C ATOM 233 O SER A 17 -8.259 7.244 7.436 1.00 55.52 O ATOM 234 CB SER A 17 -7.043 6.652 4.646 1.00 24.01 C ATOM 235 OG SER A 17 -7.006 7.220 3.340 1.00 51.42 O ATOM 0 H SER A 17 -5.866 6.474 7.271 1.00 73.22 H new ATOM 0 HA SER A 17 -6.264 8.555 5.220 1.00 21.52 H new ATOM 0 HB2 SER A 17 -6.379 5.789 4.685 1.00 24.01 H new ATOM 0 HB3 SER A 17 -8.049 6.290 4.855 1.00 24.01 H new ATOM 0 HG SER A 17 -7.274 6.545 2.682 1.00 51.42 H new ATOM 241 N ALA A 18 -8.350 9.227 6.352 1.00 43.23 N ATOM 242 CA ALA A 18 -9.496 9.712 7.102 1.00 20.50 C ATOM 243 C ALA A 18 -10.512 8.579 7.260 1.00 31.32 C ATOM 244 O ALA A 18 -10.926 8.262 8.374 1.00 3.15 O ATOM 245 CB ALA A 18 -10.089 10.933 6.396 1.00 32.44 C ATOM 0 H ALA A 18 -7.995 9.876 5.650 1.00 43.23 H new ATOM 0 HA ALA A 18 -9.196 10.028 8.101 1.00 20.50 H new ATOM 0 HB1 ALA A 18 -10.949 11.297 6.959 1.00 32.44 H new ATOM 0 HB2 ALA A 18 -9.336 11.719 6.335 1.00 32.44 H new ATOM 0 HB3 ALA A 18 -10.405 10.654 5.391 1.00 32.44 H new ATOM 251 N ALA A 19 -10.885 7.999 6.129 1.00 52.13 N ATOM 252 CA ALA A 19 -11.845 6.908 6.128 1.00 51.34 C ATOM 253 C ALA A 19 -11.418 5.858 7.154 1.00 23.53 C ATOM 254 O ALA A 19 -12.183 5.518 8.055 1.00 22.25 O ATOM 255 CB ALA A 19 -11.960 6.331 4.715 1.00 32.35 C ATOM 0 H ALA A 19 -10.540 8.264 5.207 1.00 52.13 H new ATOM 0 HA ALA A 19 -12.834 7.266 6.415 1.00 51.34 H new ATOM 0 HB1 ALA A 19 -12.680 5.513 4.714 1.00 32.35 H new ATOM 0 HB2 ALA A 19 -12.295 7.110 4.030 1.00 32.35 H new ATOM 0 HB3 ALA A 19 -10.987 5.959 4.394 1.00 32.35 H new ATOM 261 N GLU A 20 -10.197 5.372 6.984 1.00 42.24 N ATOM 262 CA GLU A 20 -9.658 4.367 7.884 1.00 33.02 C ATOM 263 C GLU A 20 -9.086 5.030 9.139 1.00 52.13 C ATOM 264 O GLU A 20 -7.913 4.850 9.460 1.00 23.53 O ATOM 265 CB GLU A 20 -8.599 3.514 7.183 1.00 32.14 C ATOM 266 CG GLU A 20 -9.228 2.646 6.092 1.00 54.14 C ATOM 267 CD GLU A 20 -8.846 1.176 6.272 1.00 71.42 C ATOM 268 OE1 GLU A 20 -7.740 0.876 6.745 1.00 44.14 O ATOM 269 OE2 GLU A 20 -9.746 0.329 5.902 1.00 73.03 O ATOM 0 H GLU A 20 -9.565 5.656 6.235 1.00 42.24 H new ATOM 0 HA GLU A 20 -10.470 3.704 8.185 1.00 33.02 H new ATOM 0 HB2 GLU A 20 -7.838 4.160 6.745 1.00 32.14 H new ATOM 0 HB3 GLU A 20 -8.097 2.879 7.913 1.00 32.14 H new ATOM 0 HG2 GLU A 20 -10.313 2.750 6.120 1.00 54.14 H new ATOM 0 HG3 GLU A 20 -8.900 2.993 5.112 1.00 54.14 H new ATOM 277 N ALA A 21 -9.942 5.784 9.813 1.00 22.25 N ATOM 278 CA ALA A 21 -9.536 6.475 11.026 1.00 71.34 C ATOM 279 C ALA A 21 -10.460 6.066 12.174 1.00 35.12 C ATOM 280 O ALA A 21 -10.005 5.522 13.179 1.00 2.41 O ATOM 281 CB ALA A 21 -9.544 7.985 10.780 1.00 73.22 C ATOM 0 H ALA A 21 -10.914 5.932 9.543 1.00 22.25 H new ATOM 0 HA ALA A 21 -8.520 6.196 11.305 1.00 71.34 H new ATOM 0 HB1 ALA A 21 -9.240 8.503 11.689 1.00 73.22 H new ATOM 0 HB2 ALA A 21 -8.850 8.226 9.975 1.00 73.22 H new ATOM 0 HB3 ALA A 21 -10.548 8.303 10.500 1.00 73.22 H new ATOM 287 N TYR A 22 -11.742 6.343 11.987 1.00 54.20 N ATOM 288 CA TYR A 22 -12.735 6.011 12.995 1.00 40.11 C ATOM 289 C TYR A 22 -12.939 4.497 13.086 1.00 4.42 C ATOM 290 O TYR A 22 -13.032 3.945 14.181 1.00 12.02 O ATOM 291 CB TYR A 22 -14.040 6.662 12.532 1.00 1.23 C ATOM 292 CG TYR A 22 -14.875 5.786 11.596 1.00 4.20 C ATOM 293 CD1 TYR A 22 -15.537 4.682 12.092 1.00 31.02 C ATOM 294 CD2 TYR A 22 -14.965 6.100 10.255 1.00 10.41 C ATOM 295 CE1 TYR A 22 -16.323 3.857 11.211 1.00 43.51 C ATOM 296 CE2 TYR A 22 -15.751 5.276 9.374 1.00 64.12 C ATOM 297 CZ TYR A 22 -16.391 4.195 9.895 1.00 3.12 C ATOM 298 OH TYR A 22 -17.133 3.416 9.063 1.00 44.51 O ATOM 0 H TYR A 22 -12.116 6.794 11.152 1.00 54.20 H new ATOM 0 HA TYR A 22 -12.417 6.363 13.977 1.00 40.11 H new ATOM 0 HB2 TYR A 22 -14.639 6.914 13.407 1.00 1.23 H new ATOM 0 HB3 TYR A 22 -13.807 7.598 12.025 1.00 1.23 H new ATOM 0 HD1 TYR A 22 -15.466 4.436 13.141 1.00 31.02 H new ATOM 0 HD2 TYR A 22 -14.446 6.964 9.867 1.00 10.41 H new ATOM 0 HE1 TYR A 22 -16.846 2.990 11.586 1.00 43.51 H new ATOM 0 HE2 TYR A 22 -15.831 5.511 8.323 1.00 64.12 H new ATOM 0 HH TYR A 22 -17.092 3.777 8.153 1.00 44.51 H new ATOM 308 N ALA A 23 -13.001 3.870 11.921 1.00 31.42 N ATOM 309 CA ALA A 23 -13.192 2.431 11.856 1.00 62.42 C ATOM 310 C ALA A 23 -12.326 1.757 12.922 1.00 34.24 C ATOM 311 O ALA A 23 -12.824 0.965 13.721 1.00 20.14 O ATOM 312 CB ALA A 23 -12.868 1.936 10.444 1.00 11.25 C ATOM 0 H ALA A 23 -12.922 4.332 11.015 1.00 31.42 H new ATOM 0 HA ALA A 23 -14.231 2.172 12.063 1.00 62.42 H new ATOM 0 HB1 ALA A 23 -13.011 0.857 10.395 1.00 11.25 H new ATOM 0 HB2 ALA A 23 -13.529 2.423 9.727 1.00 11.25 H new ATOM 0 HB3 ALA A 23 -11.832 2.176 10.203 1.00 11.25 H new ATOM 318 N LYS A 24 -11.046 2.096 12.901 1.00 62.23 N ATOM 319 CA LYS A 24 -10.106 1.533 13.856 1.00 14.51 C ATOM 320 C LYS A 24 -10.713 1.597 15.259 1.00 0.42 C ATOM 321 O LYS A 24 -10.836 0.576 15.933 1.00 32.22 O ATOM 322 CB LYS A 24 -8.747 2.226 13.742 1.00 62.13 C ATOM 323 CG LYS A 24 -7.925 1.634 12.595 1.00 23.21 C ATOM 324 CD LYS A 24 -7.304 0.295 13.000 1.00 51.12 C ATOM 325 CE LYS A 24 -5.878 0.166 12.460 1.00 54.23 C ATOM 326 NZ LYS A 24 -5.715 -1.110 11.728 1.00 41.33 N ATOM 0 H LYS A 24 -10.637 2.754 12.237 1.00 62.23 H new ATOM 0 HA LYS A 24 -9.921 0.482 13.635 1.00 14.51 H new ATOM 0 HB2 LYS A 24 -8.892 3.294 13.577 1.00 62.13 H new ATOM 0 HB3 LYS A 24 -8.200 2.119 14.679 1.00 62.13 H new ATOM 0 HG2 LYS A 24 -8.561 1.494 11.721 1.00 23.21 H new ATOM 0 HG3 LYS A 24 -7.138 2.332 12.308 1.00 23.21 H new ATOM 0 HD2 LYS A 24 -7.294 0.208 14.087 1.00 51.12 H new ATOM 0 HD3 LYS A 24 -7.916 -0.523 12.620 1.00 51.12 H new ATOM 0 HE2 LYS A 24 -5.656 1.003 11.798 1.00 54.23 H new ATOM 0 HE3 LYS A 24 -5.165 0.214 13.283 1.00 54.23 H new ATOM 0 HZ1 LYS A 24 -4.742 -1.182 11.368 1.00 41.33 H new ATOM 0 HZ2 LYS A 24 -5.906 -1.905 12.370 1.00 41.33 H new ATOM 0 HZ3 LYS A 24 -6.382 -1.141 10.931 1.00 41.33 H new ATOM 339 N ARG A 25 -11.076 2.808 15.658 1.00 62.32 N ATOM 340 CA ARG A 25 -11.667 3.018 16.969 1.00 44.25 C ATOM 341 C ARG A 25 -12.810 2.029 17.201 1.00 71.45 C ATOM 342 O ARG A 25 -12.934 1.460 18.284 1.00 3.34 O ATOM 343 CB ARG A 25 -12.200 4.445 17.110 1.00 42.35 C ATOM 344 CG ARG A 25 -11.150 5.363 17.738 1.00 5.41 C ATOM 345 CD ARG A 25 -11.264 5.363 19.264 1.00 42.21 C ATOM 346 NE ARG A 25 -12.465 6.120 19.682 1.00 40.25 N ATOM 347 CZ ARG A 25 -12.629 6.664 20.906 1.00 31.23 C ATOM 348 NH1 ARG A 25 -11.668 6.538 21.846 1.00 10.30 N ATOM 349 NH2 ARG A 25 -13.743 7.320 21.171 1.00 35.23 N ATOM 0 H ARG A 25 -10.972 3.653 15.096 1.00 62.32 H new ATOM 0 HA ARG A 25 -10.887 2.858 17.714 1.00 44.25 H new ATOM 0 HB2 ARG A 25 -12.485 4.829 16.130 1.00 42.35 H new ATOM 0 HB3 ARG A 25 -13.100 4.442 17.725 1.00 42.35 H new ATOM 0 HG2 ARG A 25 -10.153 5.035 17.444 1.00 5.41 H new ATOM 0 HG3 ARG A 25 -11.276 6.378 17.360 1.00 5.41 H new ATOM 0 HD2 ARG A 25 -11.323 4.339 19.632 1.00 42.21 H new ATOM 0 HD3 ARG A 25 -10.372 5.809 19.704 1.00 42.21 H new ATOM 0 HE ARG A 25 -13.216 6.238 19.002 1.00 40.25 H new ATOM 0 HH11 ARG A 25 -10.810 6.029 21.633 1.00 10.30 H new ATOM 0 HH12 ARG A 25 -11.800 6.952 22.769 1.00 10.30 H new ATOM 0 HH21 ARG A 25 -14.464 7.410 20.456 1.00 35.23 H new ATOM 0 HH22 ARG A 25 -13.883 7.737 22.091 1.00 35.23 H new ATOM 362 N ILE A 26 -13.617 1.853 16.165 1.00 73.33 N ATOM 363 CA ILE A 26 -14.747 0.942 16.242 1.00 24.41 C ATOM 364 C ILE A 26 -14.254 -0.439 16.681 1.00 45.30 C ATOM 365 O ILE A 26 -14.598 -0.909 17.764 1.00 25.21 O ATOM 366 CB ILE A 26 -15.516 0.928 14.919 1.00 3.05 C ATOM 367 CG1 ILE A 26 -15.735 2.350 14.398 1.00 65.31 C ATOM 368 CG2 ILE A 26 -16.831 0.159 15.058 1.00 13.42 C ATOM 369 CD1 ILE A 26 -16.120 3.298 15.535 1.00 33.42 C ATOM 0 H ILE A 26 -13.511 2.326 15.267 1.00 73.33 H new ATOM 0 HA ILE A 26 -15.459 1.281 16.994 1.00 24.41 H new ATOM 0 HB ILE A 26 -14.913 0.403 14.178 1.00 3.05 H new ATOM 0 HG12 ILE A 26 -14.826 2.708 13.914 1.00 65.31 H new ATOM 0 HG13 ILE A 26 -16.519 2.347 13.641 1.00 65.31 H new ATOM 0 HG21 ILE A 26 -17.358 0.164 14.104 1.00 13.42 H new ATOM 0 HG22 ILE A 26 -16.622 -0.870 15.351 1.00 13.42 H new ATOM 0 HG23 ILE A 26 -17.452 0.634 15.818 1.00 13.42 H new ATOM 0 HD11 ILE A 26 -16.270 4.302 15.137 1.00 33.42 H new ATOM 0 HD12 ILE A 26 -17.042 2.951 16.001 1.00 33.42 H new ATOM 0 HD13 ILE A 26 -15.323 3.318 16.278 1.00 33.42 H new ATOM 381 N ALA A 27 -13.455 -1.049 15.817 1.00 14.22 N ATOM 382 CA ALA A 27 -12.912 -2.366 16.102 1.00 5.21 C ATOM 383 C ALA A 27 -12.419 -2.407 17.550 1.00 31.11 C ATOM 384 O ALA A 27 -12.743 -3.332 18.294 1.00 54.33 O ATOM 385 CB ALA A 27 -11.802 -2.688 15.099 1.00 3.24 C ATOM 0 H ALA A 27 -13.171 -0.655 14.920 1.00 14.22 H new ATOM 0 HA ALA A 27 -13.681 -3.130 15.994 1.00 5.21 H new ATOM 0 HB1 ALA A 27 -11.394 -3.676 15.312 1.00 3.24 H new ATOM 0 HB2 ALA A 27 -12.210 -2.674 14.088 1.00 3.24 H new ATOM 0 HB3 ALA A 27 -11.010 -1.943 15.181 1.00 3.24 H new ATOM 391 N GLU A 28 -11.644 -1.394 17.907 1.00 43.21 N ATOM 392 CA GLU A 28 -11.103 -1.303 19.253 1.00 53.33 C ATOM 393 C GLU A 28 -12.221 -1.460 20.285 1.00 31.34 C ATOM 394 O GLU A 28 -12.215 -2.405 21.073 1.00 62.32 O ATOM 395 CB GLU A 28 -10.353 0.015 19.454 1.00 3.21 C ATOM 396 CG GLU A 28 -9.040 0.024 18.668 1.00 10.31 C ATOM 397 CD GLU A 28 -7.894 0.570 19.522 1.00 43.53 C ATOM 398 OE1 GLU A 28 -7.919 0.435 20.754 1.00 71.50 O ATOM 399 OE2 GLU A 28 -6.951 1.153 18.861 1.00 74.02 O ATOM 0 H GLU A 28 -11.377 -0.629 17.288 1.00 43.21 H new ATOM 0 HA GLU A 28 -10.389 -2.114 19.393 1.00 53.33 H new ATOM 0 HB2 GLU A 28 -10.979 0.847 19.132 1.00 3.21 H new ATOM 0 HB3 GLU A 28 -10.147 0.163 20.514 1.00 3.21 H new ATOM 0 HG2 GLU A 28 -8.803 -0.987 18.338 1.00 10.31 H new ATOM 0 HG3 GLU A 28 -9.153 0.634 17.771 1.00 10.31 H new ATOM 407 N ALA A 29 -13.154 -0.520 20.249 1.00 71.33 N ATOM 408 CA ALA A 29 -14.276 -0.543 21.172 1.00 71.14 C ATOM 409 C ALA A 29 -14.872 -1.952 21.208 1.00 13.42 C ATOM 410 O ALA A 29 -14.903 -2.590 22.259 1.00 1.55 O ATOM 411 CB ALA A 29 -15.301 0.513 20.755 1.00 14.41 C ATOM 0 H ALA A 29 -13.156 0.263 19.595 1.00 71.33 H new ATOM 0 HA ALA A 29 -13.948 -0.298 22.182 1.00 71.14 H new ATOM 0 HB1 ALA A 29 -16.143 0.496 21.447 1.00 14.41 H new ATOM 0 HB2 ALA A 29 -14.836 1.499 20.773 1.00 14.41 H new ATOM 0 HB3 ALA A 29 -15.656 0.298 19.747 1.00 14.41 H new ATOM 417 N MET A 30 -15.332 -2.396 20.047 1.00 5.44 N ATOM 418 CA MET A 30 -15.925 -3.717 19.933 1.00 12.14 C ATOM 419 C MET A 30 -15.181 -4.730 20.806 1.00 45.33 C ATOM 420 O MET A 30 -15.777 -5.360 21.678 1.00 64.24 O ATOM 421 CB MET A 30 -15.882 -4.172 18.473 1.00 15.42 C ATOM 422 CG MET A 30 -16.783 -3.296 17.600 1.00 51.23 C ATOM 423 SD MET A 30 -17.435 -4.254 16.242 1.00 41.20 S ATOM 424 CE MET A 30 -16.268 -3.815 14.965 1.00 64.33 C ATOM 0 H MET A 30 -15.306 -1.864 19.177 1.00 5.44 H new ATOM 0 HA MET A 30 -16.958 -3.661 20.275 1.00 12.14 H new ATOM 0 HB2 MET A 30 -14.857 -4.127 18.104 1.00 15.42 H new ATOM 0 HB3 MET A 30 -16.201 -5.212 18.403 1.00 15.42 H new ATOM 0 HG2 MET A 30 -17.601 -2.893 18.197 1.00 51.23 H new ATOM 0 HG3 MET A 30 -16.218 -2.446 17.218 1.00 51.23 H new ATOM 0 HE1 MET A 30 -16.802 -3.628 14.033 1.00 64.33 H new ATOM 0 HE2 MET A 30 -15.727 -2.916 15.260 1.00 64.33 H new ATOM 0 HE3 MET A 30 -15.562 -4.633 14.821 1.00 64.33 H new ATOM 434 N ALA A 31 -13.888 -4.854 20.540 1.00 35.23 N ATOM 435 CA ALA A 31 -13.056 -5.780 21.290 1.00 12.41 C ATOM 436 C ALA A 31 -13.396 -5.674 22.778 1.00 12.31 C ATOM 437 O ALA A 31 -13.852 -6.642 23.385 1.00 50.22 O ATOM 438 CB ALA A 31 -11.582 -5.485 21.007 1.00 62.24 C ATOM 0 H ALA A 31 -13.397 -4.329 19.816 1.00 35.23 H new ATOM 0 HA ALA A 31 -13.249 -6.807 20.980 1.00 12.41 H new ATOM 0 HB1 ALA A 31 -10.958 -6.179 21.569 1.00 62.24 H new ATOM 0 HB2 ALA A 31 -11.386 -5.602 19.941 1.00 62.24 H new ATOM 0 HB3 ALA A 31 -11.351 -4.463 21.309 1.00 62.24 H new ATOM 444 N LYS A 32 -13.161 -4.489 23.323 1.00 34.22 N ATOM 445 CA LYS A 32 -13.437 -4.244 24.729 1.00 71.24 C ATOM 446 C LYS A 32 -14.948 -4.304 24.966 1.00 45.25 C ATOM 447 O LYS A 32 -15.729 -3.865 24.123 1.00 13.25 O ATOM 448 CB LYS A 32 -12.795 -2.931 25.179 1.00 13.45 C ATOM 449 CG LYS A 32 -13.524 -1.729 24.575 1.00 44.43 C ATOM 450 CD LYS A 32 -13.149 -0.437 25.304 1.00 14.24 C ATOM 451 CE LYS A 32 -14.142 0.682 24.982 1.00 31.14 C ATOM 452 NZ LYS A 32 -15.161 0.794 26.050 1.00 3.23 N ATOM 0 H LYS A 32 -12.783 -3.688 22.817 1.00 34.22 H new ATOM 0 HA LYS A 32 -12.987 -5.021 25.347 1.00 71.24 H new ATOM 0 HB2 LYS A 32 -12.817 -2.865 26.267 1.00 13.45 H new ATOM 0 HB3 LYS A 32 -11.747 -2.913 24.880 1.00 13.45 H new ATOM 0 HG2 LYS A 32 -13.273 -1.640 23.518 1.00 44.43 H new ATOM 0 HG3 LYS A 32 -14.601 -1.885 24.635 1.00 44.43 H new ATOM 0 HD2 LYS A 32 -13.131 -0.614 26.379 1.00 14.24 H new ATOM 0 HD3 LYS A 32 -12.144 -0.131 25.015 1.00 14.24 H new ATOM 0 HE2 LYS A 32 -13.611 1.628 24.877 1.00 31.14 H new ATOM 0 HE3 LYS A 32 -14.628 0.481 24.027 1.00 31.14 H new ATOM 0 HZ1 LYS A 32 -15.827 1.558 25.816 1.00 3.23 H new ATOM 0 HZ2 LYS A 32 -15.679 -0.104 26.131 1.00 3.23 H new ATOM 0 HZ3 LYS A 32 -14.694 1.007 26.954 1.00 3.23 H new ATOM 465 N GLY A 33 -15.313 -4.851 26.116 1.00 43.52 N ATOM 466 CA GLY A 33 -16.716 -4.973 26.474 1.00 25.21 C ATOM 467 C GLY A 33 -17.413 -3.612 26.432 1.00 74.35 C ATOM 468 O GLY A 33 -16.757 -2.573 26.467 1.00 0.32 O ATOM 0 H GLY A 33 -14.662 -5.215 26.812 1.00 43.52 H new ATOM 0 HA2 GLY A 33 -17.211 -5.661 25.788 1.00 25.21 H new ATOM 0 HA3 GLY A 33 -16.804 -5.400 27.473 1.00 25.21 H new TER 472 GLY A 33