USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 242 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 153:sc= -0.207 (180deg=-0.362) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.907 -0.698 0.180 1.00 62.34 N ATOM 2 CA GLY A 1 2.637 -1.110 -1.005 1.00 74.25 C ATOM 3 C GLY A 1 2.835 0.026 -1.989 1.00 11.45 C ATOM 4 O GLY A 1 2.453 -0.077 -3.154 1.00 74.31 O ATOM 0 H2 GLY A 1 1.407 -1.517 0.582 1.00 62.34 H new ATOM 0 HA2 GLY A 1 3.609 -1.504 -0.710 1.00 74.25 H new ATOM 0 HA3 GLY A 1 2.099 -1.922 -1.495 1.00 74.25 H new ATOM 8 N VAL A 2 3.433 1.116 -1.518 1.00 3.20 N ATOM 9 CA VAL A 2 3.681 2.278 -2.364 1.00 22.34 C ATOM 10 C VAL A 2 4.868 3.086 -1.852 1.00 42.34 C ATOM 11 O VAL A 2 5.749 3.472 -2.623 1.00 30.45 O ATOM 12 CB VAL A 2 2.444 3.193 -2.437 1.00 63.42 C ATOM 13 CG1 VAL A 2 1.392 2.595 -3.358 1.00 34.40 C ATOM 14 CG2 VAL A 2 1.875 3.431 -1.047 1.00 0.11 C ATOM 0 H VAL A 2 3.755 1.219 -0.555 1.00 3.20 H new ATOM 0 HA VAL A 2 3.905 1.902 -3.362 1.00 22.34 H new ATOM 0 HB VAL A 2 2.748 4.155 -2.849 1.00 63.42 H new ATOM 0 HG11 VAL A 2 0.525 3.255 -3.397 1.00 34.40 H new ATOM 0 HG12 VAL A 2 1.807 2.481 -4.359 1.00 34.40 H new ATOM 0 HG13 VAL A 2 1.088 1.619 -2.978 1.00 34.40 H new ATOM 0 HG21 VAL A 2 1.002 4.079 -1.117 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.585 2.478 -0.605 1.00 0.11 H new ATOM 0 HG23 VAL A 2 2.630 3.906 -0.421 1.00 0.11 H new ATOM 24 N LEU A 3 4.886 3.340 -0.549 1.00 3.24 N ATOM 25 CA LEU A 3 5.966 4.103 0.067 1.00 4.33 C ATOM 26 C LEU A 3 5.715 4.296 1.559 1.00 31.14 C ATOM 27 O LEU A 3 4.619 4.675 1.971 1.00 61.12 O ATOM 28 CB LEU A 3 6.111 5.464 -0.617 1.00 32.30 C ATOM 29 CG LEU A 3 6.759 6.569 0.217 1.00 12.33 C ATOM 30 CD1 LEU A 3 8.188 6.196 0.580 1.00 51.20 C ATOM 31 CD2 LEU A 3 6.725 7.893 -0.533 1.00 22.20 C ATOM 0 H LEU A 3 4.165 3.029 0.102 1.00 3.24 H new ATOM 0 HA LEU A 3 6.891 3.540 -0.057 1.00 4.33 H new ATOM 0 HB2 LEU A 3 6.698 5.331 -1.526 1.00 32.30 H new ATOM 0 HB3 LEU A 3 5.121 5.801 -0.924 1.00 32.30 H new ATOM 0 HG LEU A 3 6.190 6.682 1.140 1.00 12.33 H new ATOM 0 HD11 LEU A 3 8.633 6.995 1.174 1.00 51.20 H new ATOM 0 HD12 LEU A 3 8.187 5.272 1.158 1.00 51.20 H new ATOM 0 HD13 LEU A 3 8.770 6.054 -0.331 1.00 51.20 H new ATOM 0 HD21 LEU A 3 7.191 8.668 0.076 1.00 22.20 H new ATOM 0 HD22 LEU A 3 7.269 7.793 -1.472 1.00 22.20 H new ATOM 0 HD23 LEU A 3 5.691 8.167 -0.741 1.00 22.20 H new ATOM 43 N GLY A 4 6.739 4.034 2.366 1.00 61.02 N ATOM 44 CA GLY A 4 6.609 4.186 3.803 1.00 4.32 C ATOM 45 C GLY A 4 7.854 3.746 4.548 1.00 61.44 C ATOM 46 O GLY A 4 8.940 4.278 4.324 1.00 63.24 O ATOM 0 H GLY A 4 7.656 3.719 2.050 1.00 61.02 H new ATOM 0 HA2 GLY A 4 6.399 5.230 4.037 1.00 4.32 H new ATOM 0 HA3 GLY A 4 5.756 3.603 4.151 1.00 4.32 H new ATOM 50 N ASN A 5 7.696 2.771 5.437 1.00 14.04 N ATOM 51 CA ASN A 5 8.816 2.261 6.219 1.00 32.54 C ATOM 52 C ASN A 5 8.594 0.799 6.597 1.00 3.12 C ATOM 53 O ASN A 5 9.235 -0.098 6.050 1.00 64.31 O ATOM 54 CB ASN A 5 9.008 3.102 7.483 1.00 63.13 C ATOM 55 CG ASN A 5 10.196 2.644 8.307 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.236 2.272 7.764 1.00 21.44 O ATOM 57 ND2 ASN A 5 10.044 2.668 9.626 1.00 5.14 N ATOM 0 H ASN A 5 6.803 2.318 5.634 1.00 14.04 H new ATOM 0 HA ASN A 5 9.715 2.328 5.606 1.00 32.54 H new ATOM 0 HB2 ASN A 5 9.144 4.147 7.204 1.00 63.13 H new ATOM 0 HB3 ASN A 5 8.105 3.050 8.092 1.00 63.13 H new ATOM 0 HD21 ASN A 5 10.808 2.370 10.233 1.00 5.14 H new ATOM 0 HD22 ASN A 5 9.163 2.984 10.032 1.00 5.14 H new ATOM 64 N ASP A 6 7.683 0.568 7.535 1.00 35.02 N ATOM 65 CA ASP A 6 7.375 -0.784 7.985 1.00 35.45 C ATOM 66 C ASP A 6 6.857 -1.637 6.831 1.00 42.10 C ATOM 67 O ASP A 6 7.627 -2.325 6.161 1.00 34.45 O ATOM 68 CB ASP A 6 6.340 -0.747 9.112 1.00 42.25 C ATOM 69 CG ASP A 6 5.826 -2.127 9.472 1.00 51.25 C ATOM 70 OD1 ASP A 6 6.583 -2.897 10.099 1.00 73.53 O ATOM 71 OD2 ASP A 6 4.666 -2.436 9.127 1.00 43.20 O1- ATOM 0 H ASP A 6 7.145 1.300 7.999 1.00 35.02 H new ATOM 0 HA ASP A 6 8.295 -1.233 8.361 1.00 35.45 H new ATOM 0 HB2 ASP A 6 6.784 -0.286 9.994 1.00 42.25 H new ATOM 0 HB3 ASP A 6 5.502 -0.118 8.812 1.00 42.25 H new ATOM 76 N ALA A 7 5.549 -1.586 6.605 1.00 75.22 N ATOM 77 CA ALA A 7 4.929 -2.353 5.531 1.00 14.22 C ATOM 78 C ALA A 7 3.416 -2.159 5.521 1.00 42.45 C ATOM 79 O ALA A 7 2.843 -1.627 6.471 1.00 44.53 O ATOM 80 CB ALA A 7 5.272 -3.828 5.670 1.00 62.52 C ATOM 0 H ALA A 7 4.898 -1.022 7.151 1.00 75.22 H new ATOM 0 HA ALA A 7 5.323 -1.987 4.583 1.00 14.22 H new ATOM 0 HB1 ALA A 7 4.802 -4.388 4.862 1.00 62.52 H new ATOM 0 HB2 ALA A 7 6.353 -3.956 5.620 1.00 62.52 H new ATOM 0 HB3 ALA A 7 4.906 -4.198 6.628 1.00 62.52 H new ATOM 86 N GLU A 8 2.776 -2.593 4.439 1.00 11.14 N ATOM 87 CA GLU A 8 1.330 -2.464 4.306 1.00 75.51 C ATOM 88 C GLU A 8 0.677 -3.831 4.117 1.00 42.04 C ATOM 89 O GLU A 8 -0.546 -3.958 4.155 1.00 2.14 O ATOM 90 CB GLU A 8 0.983 -1.554 3.126 1.00 13.23 C ATOM 91 CG GLU A 8 0.931 -2.279 1.792 1.00 32.11 C ATOM 92 CD GLU A 8 0.528 -1.369 0.648 1.00 1.44 C ATOM 93 OE1 GLU A 8 0.047 -1.886 -0.381 1.00 41.33 O ATOM 0 H GLU A 8 3.236 -3.036 3.644 1.00 11.14 H new ATOM 0 HA GLU A 8 0.945 -2.020 5.224 1.00 75.51 H new ATOM 0 HB2 GLU A 8 0.017 -1.084 3.312 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.721 -0.754 3.066 1.00 13.23 H new ATOM 0 HG2 GLU A 8 1.909 -2.712 1.580 1.00 32.11 H new ATOM 0 HG3 GLU A 8 0.224 -3.106 1.860 1.00 32.11 H new ATOM 100 N GLY A 9 1.504 -4.852 3.911 1.00 41.22 N ATOM 101 CA GLY A 9 0.990 -6.195 3.718 1.00 65.24 C ATOM 102 C GLY A 9 1.823 -6.999 2.739 1.00 63.20 C ATOM 103 O GLY A 9 1.821 -8.230 2.777 1.00 4.01 O ATOM 0 H GLY A 9 2.520 -4.773 3.874 1.00 41.22 H new ATOM 0 HA2 GLY A 9 0.963 -6.712 4.677 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -0.037 -6.139 3.357 1.00 65.24 H new ATOM 107 N ILE A 10 2.535 -6.303 1.859 1.00 24.13 N ATOM 108 CA ILE A 10 3.376 -6.961 0.866 1.00 13.42 C ATOM 109 C ILE A 10 4.784 -7.193 1.404 1.00 15.31 C ATOM 110 O ILE A 10 5.167 -6.637 2.434 1.00 52.41 O ATOM 111 CB ILE A 10 3.464 -6.136 -0.432 1.00 34.13 C ATOM 112 CG1 ILE A 10 2.177 -5.335 -0.641 1.00 0.23 C ATOM 113 CG2 ILE A 10 3.726 -7.047 -1.621 1.00 73.34 C ATOM 114 CD1 ILE A 10 0.930 -6.191 -0.672 1.00 3.24 C ATOM 0 H ILE A 10 2.546 -5.284 1.813 1.00 24.13 H new ATOM 0 HA ILE A 10 2.911 -7.922 0.646 1.00 13.42 H new ATOM 0 HB ILE A 10 4.295 -5.436 -0.345 1.00 34.13 H new ATOM 0 HG12 ILE A 10 2.083 -4.599 0.158 1.00 0.23 H new ATOM 0 HG13 ILE A 10 2.251 -4.782 -1.577 1.00 0.23 H new ATOM 0 HG21 ILE A 10 3.786 -6.450 -2.531 1.00 73.34 H new ATOM 0 HG22 ILE A 10 4.667 -7.577 -1.473 1.00 73.34 H new ATOM 0 HG23 ILE A 10 2.914 -7.768 -1.713 1.00 73.34 H new ATOM 0 HD11 ILE A 10 0.057 -5.556 -0.823 1.00 3.24 H new ATOM 0 HD12 ILE A 10 1.002 -6.910 -1.488 1.00 3.24 H new ATOM 0 HD13 ILE A 10 0.831 -6.725 0.273 1.00 3.24 H new ATOM 126 N THR A 11 5.552 -8.017 0.699 1.00 22.22 N ATOM 127 CA THR A 11 6.918 -8.323 1.105 1.00 42.12 C ATOM 128 C THR A 11 7.926 -7.526 0.285 1.00 5.54 C ATOM 129 O THR A 11 9.095 -7.413 0.658 1.00 30.15 O ATOM 130 CB THR A 11 7.226 -9.825 0.956 1.00 52.23 C ATOM 131 OG1 THR A 11 6.226 -10.599 1.628 1.00 51.32 O ATOM 132 CG2 THR A 11 8.597 -10.155 1.524 1.00 24.35 C ATOM 0 H THR A 11 5.251 -8.485 -0.156 1.00 22.22 H new ATOM 0 HA THR A 11 7.005 -8.044 2.155 1.00 42.12 H new ATOM 0 HB THR A 11 7.222 -10.071 -0.106 1.00 52.23 H new ATOM 0 HG1 THR A 11 6.428 -11.553 1.527 1.00 51.32 H new ATOM 0 HG21 THR A 11 8.792 -11.221 1.407 1.00 24.35 H new ATOM 0 HG22 THR A 11 9.358 -9.586 0.990 1.00 24.35 H new ATOM 0 HG23 THR A 11 8.625 -9.895 2.582 1.00 24.35 H new ATOM 140 N LEU A 12 7.468 -6.973 -0.832 1.00 42.33 N ATOM 141 CA LEU A 12 8.331 -6.184 -1.705 1.00 52.12 C ATOM 142 C LEU A 12 9.080 -5.118 -0.912 1.00 23.43 C ATOM 143 O LEU A 12 8.770 -4.863 0.252 1.00 15.54 O ATOM 144 CB LEU A 12 7.505 -5.525 -2.812 1.00 32.55 C ATOM 145 CG LEU A 12 6.709 -6.473 -3.709 1.00 74.22 C ATOM 146 CD1 LEU A 12 5.467 -5.780 -4.248 1.00 72.55 C ATOM 147 CD2 LEU A 12 7.577 -6.981 -4.851 1.00 74.22 C ATOM 0 H LEU A 12 6.504 -7.056 -1.155 1.00 42.33 H new ATOM 0 HA LEU A 12 9.061 -6.856 -2.156 1.00 52.12 H new ATOM 0 HB2 LEU A 12 6.810 -4.824 -2.351 1.00 32.55 H new ATOM 0 HB3 LEU A 12 8.177 -4.941 -3.440 1.00 32.55 H new ATOM 0 HG LEU A 12 6.393 -7.328 -3.112 1.00 74.22 H new ATOM 0 HD11 LEU A 12 4.913 -6.470 -4.884 1.00 72.55 H new ATOM 0 HD12 LEU A 12 4.836 -5.466 -3.417 1.00 72.55 H new ATOM 0 HD13 LEU A 12 5.761 -4.906 -4.830 1.00 72.55 H new ATOM 0 HD21 LEU A 12 6.994 -7.654 -5.479 1.00 74.22 H new ATOM 0 HD22 LEU A 12 7.924 -6.137 -5.448 1.00 74.22 H new ATOM 0 HD23 LEU A 12 8.436 -7.516 -4.445 1.00 74.22 H new ATOM 159 N LEU A 13 10.067 -4.499 -1.549 1.00 42.53 N ATOM 160 CA LEU A 13 10.860 -3.458 -0.904 1.00 43.11 C ATOM 161 C LEU A 13 10.037 -2.190 -0.706 1.00 14.51 C ATOM 162 O LEU A 13 9.841 -1.715 0.413 1.00 22.33 O ATOM 163 CB LEU A 13 12.104 -3.147 -1.738 1.00 5.32 C ATOM 164 CG LEU A 13 12.608 -1.704 -1.680 1.00 14.01 C ATOM 165 CD1 LEU A 13 12.957 -1.317 -0.251 1.00 73.32 C ATOM 166 CD2 LEU A 13 13.811 -1.522 -2.593 1.00 3.10 C ATOM 0 H LEU A 13 10.338 -4.700 -2.512 1.00 42.53 H new ATOM 0 HA LEU A 13 11.168 -3.825 0.075 1.00 43.11 H new ATOM 0 HB2 LEU A 13 12.909 -3.805 -1.412 1.00 5.32 H new ATOM 0 HB3 LEU A 13 11.891 -3.395 -2.778 1.00 5.32 H new ATOM 0 HG LEU A 13 11.811 -1.047 -2.028 1.00 14.01 H new ATOM 0 HD11 LEU A 13 13.314 -0.287 -0.230 1.00 73.32 H new ATOM 0 HD12 LEU A 13 12.071 -1.407 0.377 1.00 73.32 H new ATOM 0 HD13 LEU A 13 13.737 -1.979 0.125 1.00 73.32 H new ATOM 0 HD21 LEU A 13 14.156 -0.489 -2.539 1.00 3.10 H new ATOM 0 HD22 LEU A 13 14.612 -2.189 -2.276 1.00 3.10 H new ATOM 0 HD23 LEU A 13 13.528 -1.757 -3.619 1.00 3.10 H new ATOM 178 N PRO A 14 9.539 -1.627 -1.817 1.00 44.14 N ATOM 179 CA PRO A 14 8.726 -0.408 -1.792 1.00 1.44 C ATOM 180 C PRO A 14 7.350 -0.641 -1.177 1.00 24.23 C ATOM 181 O PRO A 14 6.380 -0.913 -1.885 1.00 42.45 O ATOM 182 CB PRO A 14 8.595 -0.038 -3.271 1.00 53.41 C ATOM 183 CG PRO A 14 8.765 -1.325 -4.000 1.00 61.43 C ATOM 184 CD PRO A 14 9.732 -2.138 -3.185 1.00 25.12 C ATOM 0 HA PRO A 14 9.181 0.372 -1.182 1.00 1.44 H new ATOM 0 HB2 PRO A 14 7.625 0.411 -3.482 1.00 53.41 H new ATOM 0 HB3 PRO A 14 9.353 0.687 -3.566 1.00 53.41 H new ATOM 0 HG2 PRO A 14 7.812 -1.843 -4.105 1.00 61.43 H new ATOM 0 HG3 PRO A 14 9.149 -1.156 -5.006 1.00 61.43 H new ATOM 0 HD2 PRO A 14 9.515 -3.204 -3.250 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.759 -2.000 -3.524 1.00 25.12 H new ATOM 192 N LEU A 15 7.272 -0.534 0.145 1.00 25.00 N ATOM 193 CA LEU A 15 6.014 -0.733 0.856 1.00 63.21 C ATOM 194 C LEU A 15 5.589 0.542 1.577 1.00 33.43 C ATOM 195 O LEU A 15 6.279 1.560 1.520 1.00 14.01 O ATOM 196 CB LEU A 15 6.149 -1.880 1.859 1.00 13.14 C ATOM 197 CG LEU A 15 5.830 -3.278 1.328 1.00 53.31 C ATOM 198 CD1 LEU A 15 4.339 -3.561 1.433 1.00 63.42 C ATOM 199 CD2 LEU A 15 6.302 -3.422 -0.112 1.00 12.54 C ATOM 0 H LEU A 15 8.065 -0.311 0.746 1.00 25.00 H new ATOM 0 HA LEU A 15 5.247 -0.987 0.124 1.00 63.21 H new ATOM 0 HB2 LEU A 15 7.170 -1.883 2.242 1.00 13.14 H new ATOM 0 HB3 LEU A 15 5.492 -1.676 2.704 1.00 13.14 H new ATOM 0 HG LEU A 15 6.362 -4.008 1.938 1.00 53.31 H new ATOM 0 HD11 LEU A 15 4.130 -4.560 1.051 1.00 63.42 H new ATOM 0 HD12 LEU A 15 4.030 -3.500 2.476 1.00 63.42 H new ATOM 0 HD13 LEU A 15 3.787 -2.826 0.847 1.00 63.42 H new ATOM 0 HD21 LEU A 15 6.067 -4.423 -0.474 1.00 12.54 H new ATOM 0 HD22 LEU A 15 5.798 -2.683 -0.736 1.00 12.54 H new ATOM 0 HD23 LEU A 15 7.379 -3.263 -0.159 1.00 12.54 H new ATOM 211 N CYS A 16 4.449 0.478 2.258 1.00 61.13 N ATOM 212 CA CYS A 16 3.931 1.626 2.992 1.00 24.35 C ATOM 213 C CYS A 16 4.215 1.489 4.486 1.00 71.34 C ATOM 214 O CYS A 16 4.717 0.461 4.941 1.00 1.25 O ATOM 215 CB CYS A 16 2.426 1.770 2.759 1.00 2.42 C ATOM 216 SG CYS A 16 1.854 3.496 2.648 1.00 15.21 S ATOM 0 H CYS A 16 3.867 -0.357 2.316 1.00 61.13 H new ATOM 0 HA CYS A 16 4.436 2.519 2.624 1.00 24.35 H new ATOM 0 HB2 CYS A 16 2.160 1.250 1.839 1.00 2.42 H new ATOM 0 HB3 CYS A 16 1.894 1.273 3.571 1.00 2.42 H new ATOM 221 N PHE A 17 3.889 2.532 5.242 1.00 24.31 N ATOM 222 CA PHE A 17 4.109 2.529 6.684 1.00 63.23 C ATOM 223 C PHE A 17 3.225 1.490 7.367 1.00 60.43 C ATOM 224 O PHE A 17 2.327 0.918 6.748 1.00 41.01 O ATOM 225 CB PHE A 17 3.829 3.915 7.266 1.00 2.55 C ATOM 226 CG PHE A 17 4.807 4.963 6.817 1.00 51.31 C ATOM 227 CD1 PHE A 17 6.129 4.917 7.227 1.00 45.30 C ATOM 228 CD2 PHE A 17 4.403 5.995 5.984 1.00 20.24 C ATOM 229 CE1 PHE A 17 7.032 5.880 6.815 1.00 71.32 C ATOM 230 CE2 PHE A 17 5.301 6.960 5.569 1.00 71.33 C ATOM 231 CZ PHE A 17 6.617 6.903 5.985 1.00 34.13 C ATOM 0 H PHE A 17 3.472 3.390 4.881 1.00 24.31 H new ATOM 0 HA PHE A 17 5.152 2.269 6.867 1.00 63.23 H new ATOM 0 HB2 PHE A 17 2.823 4.223 6.982 1.00 2.55 H new ATOM 0 HB3 PHE A 17 3.848 3.854 8.354 1.00 2.55 H new ATOM 0 HD1 PHE A 17 6.459 4.119 7.876 1.00 45.30 H new ATOM 0 HD2 PHE A 17 3.375 6.045 5.656 1.00 20.24 H new ATOM 0 HE1 PHE A 17 8.060 5.832 7.142 1.00 71.32 H new ATOM 0 HE2 PHE A 17 4.974 7.759 4.920 1.00 71.33 H new ATOM 0 HZ PHE A 17 7.320 7.657 5.662 1.00 34.13 H new ATOM 241 N LYS A 18 3.486 1.249 8.647 1.00 1.21 N ATOM 242 CA LYS A 18 2.715 0.280 9.417 1.00 62.13 C ATOM 243 C LYS A 18 1.288 0.770 9.635 1.00 15.42 C ATOM 244 O LYS A 18 0.316 0.121 9.246 1.00 3.42 O ATOM 245 CB LYS A 18 3.388 0.018 10.766 1.00 0.31 C ATOM 246 CG LYS A 18 2.410 -0.318 11.878 1.00 31.53 C ATOM 247 CD LYS A 18 3.089 -1.075 13.008 1.00 52.31 C ATOM 248 CE LYS A 18 2.267 -2.277 13.447 1.00 61.14 C ATOM 249 NZ LYS A 18 2.936 -3.562 13.101 1.00 1.02 N1+ ATOM 0 H LYS A 18 4.227 1.712 9.174 1.00 1.21 H new ATOM 0 HA LYS A 18 2.678 -0.650 8.850 1.00 62.13 H new ATOM 0 HB2 LYS A 18 4.096 -0.803 10.656 1.00 0.31 H new ATOM 0 HB3 LYS A 18 3.963 0.898 11.053 1.00 0.31 H new ATOM 0 HG2 LYS A 18 1.970 0.600 12.267 1.00 31.53 H new ATOM 0 HG3 LYS A 18 1.593 -0.918 11.476 1.00 31.53 H new ATOM 0 HD2 LYS A 18 4.076 -1.406 12.684 1.00 52.31 H new ATOM 0 HD3 LYS A 18 3.240 -0.407 13.856 1.00 52.31 H new ATOM 0 HE2 LYS A 18 2.103 -2.231 14.524 1.00 61.14 H new ATOM 0 HE3 LYS A 18 1.286 -2.239 12.973 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 2.345 -4.357 13.416 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 3.070 -3.617 12.071 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 3.861 -3.610 13.573 1.00 1.02 H new ATOM 263 N PRO A 19 1.155 1.944 10.271 1.00 32.10 N ATOM 264 CA PRO A 19 -0.151 2.548 10.553 1.00 3.04 C ATOM 265 C PRO A 19 -0.846 3.042 9.290 1.00 51.54 C ATOM 266 O PRO A 19 -2.050 3.301 9.293 1.00 31.43 O ATOM 267 CB PRO A 19 0.194 3.725 11.470 1.00 72.15 C ATOM 268 CG PRO A 19 1.603 4.069 11.131 1.00 62.23 C ATOM 269 CD PRO A 19 2.269 2.772 10.763 1.00 70.32 C ATOM 0 HA PRO A 19 -0.844 1.833 10.997 1.00 3.04 H new ATOM 0 HB2 PRO A 19 -0.472 4.570 11.297 1.00 72.15 H new ATOM 0 HB3 PRO A 19 0.095 3.451 12.520 1.00 72.15 H new ATOM 0 HG2 PRO A 19 1.643 4.777 10.303 1.00 62.23 H new ATOM 0 HG3 PRO A 19 2.104 4.539 11.977 1.00 62.23 H new ATOM 0 HD2 PRO A 19 3.032 2.915 9.998 1.00 70.32 H new ATOM 0 HD3 PRO A 19 2.761 2.315 11.622 1.00 70.32 H new ATOM 277 N ILE A 20 -0.081 3.172 8.211 1.00 72.31 N ATOM 278 CA ILE A 20 -0.625 3.634 6.940 1.00 33.31 C ATOM 279 C ILE A 20 -0.823 2.472 5.972 1.00 13.21 C ATOM 280 O ILE A 20 -0.119 1.465 6.042 1.00 71.52 O ATOM 281 CB ILE A 20 0.291 4.684 6.284 1.00 73.31 C ATOM 282 CG1 ILE A 20 0.737 5.720 7.317 1.00 10.13 C ATOM 283 CG2 ILE A 20 -0.424 5.359 5.123 1.00 33.12 C ATOM 284 CD1 ILE A 20 -0.413 6.435 7.992 1.00 61.13 C ATOM 0 H ILE A 20 0.917 2.964 8.192 1.00 72.31 H new ATOM 0 HA ILE A 20 -1.590 4.091 7.157 1.00 33.31 H new ATOM 0 HB ILE A 20 1.177 4.181 5.896 1.00 73.31 H new ATOM 0 HG12 ILE A 20 1.343 5.226 8.077 1.00 10.13 H new ATOM 0 HG13 ILE A 20 1.376 6.456 6.829 1.00 10.13 H new ATOM 0 HG21 ILE A 20 0.236 6.098 4.670 1.00 33.12 H new ATOM 0 HG22 ILE A 20 -0.696 4.611 4.379 1.00 33.12 H new ATOM 0 HG23 ILE A 20 -1.325 5.852 5.488 1.00 33.12 H new ATOM 0 HD11 ILE A 20 -0.022 7.154 8.712 1.00 61.13 H new ATOM 0 HD12 ILE A 20 -1.007 6.958 7.242 1.00 61.13 H new ATOM 0 HD13 ILE A 20 -1.040 5.709 8.509 1.00 61.13 H new ATOM 296 N CYS A 21 -1.786 2.620 5.068 1.00 45.53 N ATOM 297 CA CYS A 21 -2.077 1.585 4.083 1.00 4.24 C ATOM 298 C CYS A 21 -2.493 0.286 4.767 1.00 2.02 C ATOM 299 O CYS A 21 -1.833 -0.743 4.621 1.00 61.32 O ATOM 300 CB CYS A 21 -0.855 1.339 3.196 1.00 73.55 C ATOM 301 SG CYS A 21 -0.232 2.831 2.357 1.00 24.15 S ATOM 0 H CYS A 21 -2.378 3.447 4.997 1.00 45.53 H new ATOM 0 HA CYS A 21 -2.904 1.930 3.463 1.00 4.24 H new ATOM 0 HB2 CYS A 21 -0.056 0.918 3.806 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -1.110 0.592 2.444 1.00 73.55 H new ATOM 306 N ILE A 22 -3.591 0.342 5.513 1.00 3.24 N ATOM 307 CA ILE A 22 -4.095 -0.830 6.218 1.00 15.53 C ATOM 308 C ILE A 22 -5.306 -1.421 5.504 1.00 20.44 C ATOM 309 O ILE A 22 -6.236 -0.714 5.117 1.00 73.33 O ATOM 310 CB ILE A 22 -4.485 -0.489 7.669 1.00 22.41 C ATOM 311 CG1 ILE A 22 -3.294 0.121 8.410 1.00 4.40 C ATOM 312 CG2 ILE A 22 -4.982 -1.734 8.389 1.00 13.45 C ATOM 313 CD1 ILE A 22 -3.624 0.575 9.815 1.00 41.44 C ATOM 0 H ILE A 22 -4.148 1.186 5.645 1.00 3.24 H new ATOM 0 HA ILE A 22 -3.289 -1.563 6.230 1.00 15.53 H new ATOM 0 HB ILE A 22 -5.292 0.244 7.651 1.00 22.41 H new ATOM 0 HG12 ILE A 22 -2.489 -0.613 8.454 1.00 4.40 H new ATOM 0 HG13 ILE A 22 -2.919 0.972 7.841 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -5.254 -1.478 9.413 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -5.855 -2.130 7.870 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -4.194 -2.487 8.400 1.00 13.45 H new ATOM 0 HD11 ILE A 22 -2.733 0.997 10.280 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -4.407 1.332 9.778 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -3.970 -0.277 10.401 1.00 41.44 H new ATOM 325 N PRO A 23 -5.297 -2.751 5.327 1.00 3.11 N ATOM 326 CA PRO A 23 -6.388 -3.468 4.661 1.00 22.31 C ATOM 327 C PRO A 23 -7.663 -3.490 5.498 1.00 64.35 C ATOM 328 O PRO A 23 -8.755 -3.228 4.992 1.00 64.41 O ATOM 329 CB PRO A 23 -5.832 -4.885 4.496 1.00 71.00 C ATOM 330 CG PRO A 23 -4.819 -5.023 5.580 1.00 71.35 C ATOM 331 CD PRO A 23 -4.220 -3.656 5.764 1.00 74.24 C ATOM 0 HA PRO A 23 -6.673 -2.995 3.721 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -6.619 -5.633 4.592 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -5.381 -5.021 3.513 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -5.281 -5.374 6.503 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -4.054 -5.751 5.309 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -3.940 -3.476 6.802 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -3.319 -3.528 5.164 1.00 74.24 H new ATOM 339 N THR A 24 -7.517 -3.804 6.781 1.00 35.23 N ATOM 340 CA THR A 24 -8.657 -3.861 7.688 1.00 52.02 C ATOM 341 C THR A 24 -8.961 -2.488 8.276 1.00 41.21 C ATOM 342 O THR A 24 -9.841 -2.346 9.126 1.00 51.11 O ATOM 343 CB THR A 24 -8.412 -4.856 8.837 1.00 24.44 C ATOM 344 OG1 THR A 24 -7.556 -5.915 8.394 1.00 60.50 O ATOM 345 CG2 THR A 24 -9.725 -5.436 9.341 1.00 2.22 C ATOM 0 H THR A 24 -6.621 -4.023 7.216 1.00 35.23 H new ATOM 0 HA THR A 24 -9.511 -4.199 7.101 1.00 52.02 H new ATOM 0 HB THR A 24 -7.932 -4.320 9.656 1.00 24.44 H new ATOM 0 HG1 THR A 24 -7.404 -6.543 9.131 1.00 60.50 H new ATOM 0 HG21 THR A 24 -9.526 -6.136 10.152 1.00 2.22 H new ATOM 0 HG22 THR A 24 -10.363 -4.630 9.705 1.00 2.22 H new ATOM 0 HG23 THR A 24 -10.229 -5.958 8.527 1.00 2.22 H new ATOM 353 N LEU A 25 -8.228 -1.478 7.819 1.00 73.44 N ATOM 354 CA LEU A 25 -8.420 -0.115 8.299 1.00 11.53 C ATOM 355 C LEU A 25 -8.144 -0.021 9.797 1.00 74.14 C ATOM 356 O LEU A 25 -8.151 -1.019 10.517 1.00 21.24 O ATOM 357 CB LEU A 25 -9.844 0.357 8.001 1.00 35.20 C ATOM 358 CG LEU A 25 -10.037 1.124 6.692 1.00 34.14 C ATOM 359 CD1 LEU A 25 -11.014 0.393 5.784 1.00 23.31 C ATOM 360 CD2 LEU A 25 -10.522 2.539 6.970 1.00 13.33 C ATOM 0 H LEU A 25 -7.495 -1.578 7.117 1.00 73.44 H new ATOM 0 HA LEU A 25 -7.714 0.530 7.777 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -10.499 -0.514 7.988 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -10.174 0.992 8.823 1.00 35.20 H new ATOM 0 HG LEU A 25 -9.075 1.184 6.183 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -11.139 0.954 4.858 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -10.627 -0.600 5.558 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -11.978 0.301 6.285 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -10.654 3.070 6.027 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -11.473 2.500 7.501 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -9.787 3.062 7.581 1.00 13.33 H new ATOM 372 N PRO A 26 -7.898 1.207 10.278 1.00 73.52 N ATOM 373 CA PRO A 26 -7.619 1.460 11.694 1.00 3.22 C ATOM 374 C PRO A 26 -8.848 1.255 12.573 1.00 5.35 C ATOM 375 O PRO A 26 -9.823 2.003 12.503 1.00 41.33 O ATOM 376 CB PRO A 26 -7.187 2.929 11.713 1.00 25.40 C ATOM 377 CG PRO A 26 -7.834 3.529 10.513 1.00 11.45 C ATOM 378 CD PRO A 26 -7.875 2.442 9.476 1.00 24.41 C ATOM 0 HA PRO A 26 -6.869 0.775 12.090 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -7.511 3.425 12.628 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -6.102 3.023 11.667 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -8.838 3.883 10.747 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -7.269 4.389 10.154 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -8.757 2.525 8.841 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -7.005 2.479 8.820 1.00 24.41 H new ATOM 386 N PRO A 27 -8.802 0.219 13.423 1.00 30.52 N ATOM 387 CA PRO A 27 -9.904 -0.108 14.333 1.00 3.15 C ATOM 388 C PRO A 27 -10.061 0.923 15.446 1.00 53.11 C ATOM 389 O PRO A 27 -9.367 1.940 15.466 1.00 12.54 O ATOM 390 CB PRO A 27 -9.494 -1.463 14.915 1.00 62.32 C ATOM 391 CG PRO A 27 -8.008 -1.489 14.805 1.00 12.35 C ATOM 392 CD PRO A 27 -7.671 -0.715 13.561 1.00 13.31 C ATOM 0 HA PRO A 27 -10.866 -0.122 13.820 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.816 -1.562 15.952 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -9.946 -2.285 14.361 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -7.544 -1.039 15.682 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -7.639 -2.513 14.739 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -6.723 -0.186 13.661 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -7.581 -1.368 12.693 1.00 13.31 H new ATOM 400 N LEU A 28 -10.977 0.654 16.370 1.00 52.22 N ATOM 401 CA LEU A 28 -11.226 1.559 17.487 1.00 63.02 C ATOM 402 C LEU A 28 -10.772 0.936 18.803 1.00 11.23 C ATOM 403 O LEU A 28 -10.271 1.628 19.690 1.00 22.14 O ATOM 404 CB LEU A 28 -12.712 1.912 17.562 1.00 52.01 C ATOM 405 CG LEU A 28 -13.131 2.808 18.728 1.00 52.11 C ATOM 406 CD1 LEU A 28 -12.523 4.194 18.581 1.00 54.41 C ATOM 407 CD2 LEU A 28 -14.648 2.895 18.815 1.00 1.33 C ATOM 0 H LEU A 28 -11.560 -0.183 16.368 1.00 52.22 H new ATOM 0 HA LEU A 28 -10.651 2.470 17.320 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -12.995 2.404 16.632 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -13.283 0.985 17.619 1.00 52.01 H new ATOM 0 HG LEU A 28 -12.759 2.367 19.653 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -12.832 4.818 19.420 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -11.436 4.115 18.569 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -12.865 4.644 17.649 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -14.928 3.537 19.650 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -15.042 3.313 17.889 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -15.061 1.898 18.969 1.00 1.33 H new ATOM 419 N THR A 29 -10.949 -0.376 18.924 1.00 54.15 N ATOM 420 CA THR A 29 -10.558 -1.093 20.131 1.00 42.35 C ATOM 421 C THR A 29 -9.044 -1.085 20.308 1.00 42.22 C ATOM 422 O THR A 29 -8.540 -0.905 21.415 1.00 4.55 O ATOM 423 CB THR A 29 -11.052 -2.551 20.103 1.00 35.23 C ATOM 424 OG1 THR A 29 -12.481 -2.582 20.015 1.00 34.35 O ATOM 425 CG2 THR A 29 -10.599 -3.300 21.348 1.00 54.42 C ATOM 0 H THR A 29 -11.361 -0.964 18.200 1.00 54.15 H new ATOM 0 HA THR A 29 -11.023 -0.576 20.971 1.00 42.35 H new ATOM 0 HB THR A 29 -10.624 -3.040 19.228 1.00 35.23 H new ATOM 0 HG1 THR A 29 -12.787 -3.513 19.996 1.00 34.35 H new ATOM 0 HG21 THR A 29 -10.960 -4.328 21.306 1.00 54.42 H new ATOM 0 HG22 THR A 29 -9.510 -3.299 21.397 1.00 54.42 H new ATOM 0 HG23 THR A 29 -11.002 -2.810 22.234 1.00 54.42 H new ATOM 433 N GLY A 30 -8.323 -1.281 19.208 1.00 5.11 N ATOM 434 CA GLY A 30 -6.872 -1.292 19.264 1.00 14.12 C ATOM 435 C GLY A 30 -6.263 0.005 18.769 1.00 72.32 C ATOM 436 O GLY A 30 -5.104 0.037 18.358 1.00 71.11 O ATOM 0 H GLY A 30 -8.717 -1.432 18.280 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -6.552 -1.471 20.291 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -6.495 -2.120 18.663 1.00 14.12 H new ATOM 440 N GLY A 31 -7.048 1.078 18.806 1.00 25.30 N ATOM 441 CA GLY A 31 -6.562 2.368 18.353 1.00 65.12 C ATOM 442 C GLY A 31 -6.293 3.322 19.500 1.00 75.03 C ATOM 443 O GLY A 31 -5.481 4.239 19.377 1.00 24.12 O ATOM 0 H GLY A 31 -8.011 1.077 19.141 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -5.646 2.227 17.780 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -7.294 2.812 17.679 1.00 65.12 H new ATOM 447 N HIS A 32 -6.979 3.108 20.618 1.00 15.21 N ATOM 448 CA HIS A 32 -6.812 3.958 21.792 1.00 61.41 C ATOM 449 C HIS A 32 -6.079 3.211 22.903 1.00 51.14 C ATOM 450 O HIS A 32 -6.701 2.556 23.738 1.00 20.32 O ATOM 451 CB HIS A 32 -8.172 4.440 22.297 1.00 71.20 C ATOM 452 CG HIS A 32 -8.078 5.434 23.413 1.00 34.13 C ATOM 453 ND1 HIS A 32 -7.267 6.548 23.363 1.00 74.11 N ATOM 454 CD2 HIS A 32 -8.701 5.478 24.614 1.00 35.11 C ATOM 455 CE1 HIS A 32 -7.394 7.233 24.485 1.00 12.22 C ATOM 456 NE2 HIS A 32 -8.259 6.605 25.261 1.00 11.43 N ATOM 0 H HIS A 32 -7.655 2.354 20.736 1.00 15.21 H new ATOM 0 HA HIS A 32 -6.214 4.822 21.502 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -8.720 4.887 21.468 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -8.751 3.580 22.635 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -9.413 4.760 24.993 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -6.878 8.151 24.727 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -8.551 6.908 26.190 1.00 11.43 H new ATOM 464 N ALA A 33 -4.754 3.315 22.904 1.00 32.43 N ATOM 465 CA ALA A 33 -3.937 2.651 23.912 1.00 33.44 C ATOM 466 C ALA A 33 -4.232 3.197 25.305 1.00 13.02 C ATOM 467 O ALA A 33 -4.521 2.439 26.232 1.00 74.44 O ATOM 468 CB ALA A 33 -2.460 2.809 23.583 1.00 33.01 C ATOM 0 H ALA A 33 -4.224 3.853 22.218 1.00 32.43 H new ATOM 0 HA ALA A 33 -4.188 1.590 23.905 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -1.862 2.308 24.344 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -2.254 2.364 22.609 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -2.204 3.868 23.559 1.00 33.01 H new TER 474 ALA A 33