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+ 160:sc= -0.0204 (180deg=-0.0972) USER MOD Single : A 5 ASN : amide:sc= 0 K(o=0,f=-1.5!) 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= -0.413 X(o=-0.41,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.165 0.515 -0.118 1.00 62.34 N ATOM 2 CA GLY A 1 1.939 0.531 -1.345 1.00 74.25 C ATOM 3 C GLY A 1 2.200 1.938 -1.847 1.00 11.45 C ATOM 4 O GLY A 1 1.559 2.396 -2.793 1.00 74.31 O ATOM 0 H2 GLY A 1 0.728 -0.421 0.005 1.00 62.34 H new ATOM 0 HA2 GLY A 1 2.890 0.026 -1.178 1.00 74.25 H new ATOM 0 HA3 GLY A 1 1.409 -0.033 -2.113 1.00 74.25 H new ATOM 8 N VAL A 2 3.142 2.626 -1.211 1.00 3.20 N ATOM 9 CA VAL A 2 3.486 3.989 -1.599 1.00 22.34 C ATOM 10 C VAL A 2 4.926 4.320 -1.225 1.00 42.34 C ATOM 11 O VAL A 2 5.677 4.871 -2.031 1.00 30.45 O ATOM 12 CB VAL A 2 2.547 5.015 -0.936 1.00 63.42 C ATOM 13 CG1 VAL A 2 1.188 5.014 -1.620 1.00 34.40 C ATOM 14 CG2 VAL A 2 2.404 4.724 0.550 1.00 0.11 C ATOM 0 H VAL A 2 3.681 2.262 -0.425 1.00 3.20 H new ATOM 0 HA VAL A 2 3.372 4.048 -2.681 1.00 22.34 H new ATOM 0 HB VAL A 2 2.984 6.007 -1.048 1.00 63.42 H new ATOM 0 HG11 VAL A 2 0.538 5.745 -1.139 1.00 34.40 H new ATOM 0 HG12 VAL A 2 1.310 5.274 -2.672 1.00 34.40 H new ATOM 0 HG13 VAL A 2 0.741 4.023 -1.541 1.00 34.40 H new ATOM 0 HG21 VAL A 2 1.737 5.458 1.002 1.00 0.11 H new ATOM 0 HG22 VAL A 2 1.990 3.725 0.687 1.00 0.11 H new ATOM 0 HG23 VAL A 2 3.382 4.780 1.027 1.00 0.11 H new ATOM 24 N LEU A 3 5.306 3.981 0.002 1.00 3.24 N ATOM 25 CA LEU A 3 6.658 4.241 0.484 1.00 4.33 C ATOM 26 C LEU A 3 6.820 3.779 1.928 1.00 31.14 C ATOM 27 O LEU A 3 5.924 3.956 2.752 1.00 61.12 O ATOM 28 CB LEU A 3 6.982 5.732 0.374 1.00 32.30 C ATOM 29 CG LEU A 3 8.169 6.224 1.202 1.00 12.33 C ATOM 30 CD1 LEU A 3 9.435 5.474 0.819 1.00 51.20 C ATOM 31 CD2 LEU A 3 8.360 7.723 1.022 1.00 22.20 C ATOM 0 H LEU A 3 4.697 3.525 0.681 1.00 3.24 H new ATOM 0 HA LEU A 3 7.353 3.677 -0.138 1.00 4.33 H new ATOM 0 HB2 LEU A 3 7.174 5.965 -0.673 1.00 32.30 H new ATOM 0 HB3 LEU A 3 6.099 6.298 0.670 1.00 32.30 H new ATOM 0 HG LEU A 3 7.960 6.028 2.254 1.00 12.33 H new ATOM 0 HD11 LEU A 3 10.269 5.838 1.419 1.00 51.20 H new ATOM 0 HD12 LEU A 3 9.295 4.408 1.000 1.00 51.20 H new ATOM 0 HD13 LEU A 3 9.649 5.637 -0.237 1.00 51.20 H new ATOM 0 HD21 LEU A 3 9.209 8.056 1.619 1.00 22.20 H new ATOM 0 HD22 LEU A 3 8.547 7.942 -0.029 1.00 22.20 H new ATOM 0 HD23 LEU A 3 7.461 8.246 1.347 1.00 22.20 H new ATOM 43 N GLY A 4 7.972 3.186 2.229 1.00 61.02 N ATOM 44 CA GLY A 4 8.232 2.710 3.575 1.00 4.32 C ATOM 45 C GLY A 4 9.057 1.438 3.591 1.00 61.44 C ATOM 46 O GLY A 4 10.023 1.308 2.841 1.00 63.24 O ATOM 0 H GLY A 4 8.729 3.027 1.565 1.00 61.02 H new ATOM 0 HA2 GLY A 4 8.754 3.485 4.137 1.00 4.32 H new ATOM 0 HA3 GLY A 4 7.284 2.531 4.083 1.00 4.32 H new ATOM 50 N ASN A 5 8.676 0.498 4.450 1.00 14.04 N ATOM 51 CA ASN A 5 9.389 -0.769 4.562 1.00 32.54 C ATOM 52 C ASN A 5 8.417 -1.945 4.534 1.00 3.12 C ATOM 53 O ASN A 5 8.514 -2.823 3.676 1.00 64.31 O ATOM 54 CB ASN A 5 10.211 -0.803 5.852 1.00 63.13 C ATOM 55 CG ASN A 5 11.610 -0.250 5.661 1.00 34.53 C ATOM 56 OD1 ASN A 5 11.819 0.689 4.893 1.00 21.44 O ATOM 57 ND2 ASN A 5 12.577 -0.832 6.361 1.00 5.14 N ATOM 0 H ASN A 5 7.878 0.590 5.078 1.00 14.04 H new ATOM 0 HA ASN A 5 10.061 -0.856 3.708 1.00 32.54 H new ATOM 0 HB2 ASN A 5 9.698 -0.227 6.622 1.00 63.13 H new ATOM 0 HB3 ASN A 5 10.275 -1.830 6.212 1.00 63.13 H new ATOM 0 HD21 ASN A 5 13.539 -0.503 6.274 1.00 5.14 H new ATOM 0 HD22 ASN A 5 12.358 -1.608 6.986 1.00 5.14 H new ATOM 64 N ASP A 6 7.481 -1.954 5.476 1.00 35.02 N ATOM 65 CA ASP A 6 6.490 -3.021 5.559 1.00 35.45 C ATOM 66 C ASP A 6 5.727 -3.156 4.245 1.00 42.10 C ATOM 67 O ASP A 6 5.966 -2.410 3.297 1.00 34.45 O ATOM 68 CB ASP A 6 5.514 -2.751 6.705 1.00 42.25 C ATOM 69 CG ASP A 6 4.994 -4.028 7.335 1.00 51.25 C ATOM 70 OD1 ASP A 6 3.760 -4.220 7.356 1.00 73.53 O ATOM 71 OD2 ASP A 6 5.820 -4.836 7.806 1.00 43.20 O1- ATOM 0 H ASP A 6 7.387 -1.235 6.193 1.00 35.02 H new ATOM 0 HA ASP A 6 7.014 -3.957 5.752 1.00 35.45 H new ATOM 0 HB2 ASP A 6 6.010 -2.149 7.467 1.00 42.25 H new ATOM 0 HB3 ASP A 6 4.674 -2.165 6.333 1.00 42.25 H new ATOM 76 N ALA A 7 4.808 -4.115 4.197 1.00 75.22 N ATOM 77 CA ALA A 7 4.008 -4.348 3.001 1.00 14.22 C ATOM 78 C ALA A 7 2.533 -4.065 3.262 1.00 42.45 C ATOM 79 O ALA A 7 1.941 -4.617 4.189 1.00 44.53 O ATOM 80 CB ALA A 7 4.196 -5.776 2.511 1.00 62.52 C ATOM 0 H ALA A 7 4.599 -4.743 4.973 1.00 75.22 H new ATOM 0 HA ALA A 7 4.350 -3.662 2.226 1.00 14.22 H new ATOM 0 HB1 ALA A 7 3.593 -5.936 1.617 1.00 62.52 H new ATOM 0 HB2 ALA A 7 5.247 -5.944 2.275 1.00 62.52 H new ATOM 0 HB3 ALA A 7 3.883 -6.472 3.289 1.00 62.52 H new ATOM 86 N GLU A 8 1.946 -3.202 2.440 1.00 11.14 N ATOM 87 CA GLU A 8 0.539 -2.846 2.585 1.00 75.51 C ATOM 88 C GLU A 8 -0.356 -3.877 1.904 1.00 42.04 C ATOM 89 O GLU A 8 -1.580 -3.747 1.900 1.00 2.14 O ATOM 90 CB GLU A 8 0.278 -1.458 1.994 1.00 13.23 C ATOM 91 CG GLU A 8 -0.014 -1.477 0.503 1.00 32.11 C ATOM 92 CD GLU A 8 -0.298 -0.095 -0.053 1.00 1.44 C ATOM 93 OE1 GLU A 8 -0.788 -0.004 -1.198 1.00 41.33 O ATOM 0 H GLU A 8 2.422 -2.736 1.667 1.00 11.14 H new ATOM 0 HA GLU A 8 0.302 -2.831 3.649 1.00 75.51 H new ATOM 0 HB2 GLU A 8 -0.564 -1.003 2.515 1.00 13.23 H new ATOM 0 HB3 GLU A 8 1.146 -0.825 2.178 1.00 13.23 H new ATOM 0 HG2 GLU A 8 0.836 -1.909 -0.025 1.00 32.11 H new ATOM 0 HG3 GLU A 8 -0.870 -2.124 0.312 1.00 32.11 H new ATOM 100 N GLY A 9 0.264 -4.903 1.329 1.00 41.22 N ATOM 101 CA GLY A 9 -0.491 -5.941 0.652 1.00 65.24 C ATOM 102 C GLY A 9 0.007 -6.196 -0.756 1.00 63.20 C ATOM 103 O GLY A 9 -0.713 -6.754 -1.585 1.00 4.01 O ATOM 0 H GLY A 9 1.276 -5.034 1.320 1.00 41.22 H new ATOM 0 HA2 GLY A 9 -0.430 -6.864 1.228 1.00 65.24 H new ATOM 0 HA3 GLY A 9 -1.543 -5.656 0.616 1.00 65.24 H new ATOM 107 N ILE A 10 1.241 -5.785 -1.029 1.00 24.13 N ATOM 108 CA ILE A 10 1.833 -5.972 -2.348 1.00 13.42 C ATOM 109 C ILE A 10 3.231 -6.572 -2.243 1.00 15.31 C ATOM 110 O ILE A 10 3.941 -6.353 -1.260 1.00 52.41 O ATOM 111 CB ILE A 10 1.914 -4.643 -3.122 1.00 34.13 C ATOM 112 CG1 ILE A 10 0.592 -3.880 -3.008 1.00 0.23 C ATOM 113 CG2 ILE A 10 2.259 -4.900 -4.581 1.00 73.34 C ATOM 114 CD1 ILE A 10 0.764 -2.378 -2.959 1.00 3.24 C ATOM 0 H ILE A 10 1.850 -5.321 -0.355 1.00 24.13 H new ATOM 0 HA ILE A 10 1.185 -6.660 -2.890 1.00 13.42 H new ATOM 0 HB ILE A 10 2.704 -4.032 -2.684 1.00 34.13 H new ATOM 0 HG12 ILE A 10 -0.041 -4.138 -3.857 1.00 0.23 H new ATOM 0 HG13 ILE A 10 0.069 -4.207 -2.109 1.00 0.23 H new ATOM 0 HG21 ILE A 10 2.313 -3.951 -5.115 1.00 73.34 H new ATOM 0 HG22 ILE A 10 3.222 -5.406 -4.643 1.00 73.34 H new ATOM 0 HG23 ILE A 10 1.490 -5.527 -5.032 1.00 73.34 H new ATOM 0 HD11 ILE A 10 -0.213 -1.902 -2.878 1.00 3.24 H new ATOM 0 HD12 ILE A 10 1.371 -2.109 -2.094 1.00 3.24 H new ATOM 0 HD13 ILE A 10 1.259 -2.039 -3.869 1.00 3.24 H new ATOM 126 N THR A 11 3.623 -7.328 -3.263 1.00 22.22 N ATOM 127 CA THR A 11 4.936 -7.959 -3.287 1.00 42.12 C ATOM 128 C THR A 11 6.024 -6.953 -3.645 1.00 5.54 C ATOM 129 O THR A 11 7.199 -7.157 -3.338 1.00 30.15 O ATOM 130 CB THR A 11 4.981 -9.126 -4.291 1.00 52.23 C ATOM 131 OG1 THR A 11 3.905 -10.035 -4.034 1.00 51.32 O ATOM 132 CG2 THR A 11 6.308 -9.865 -4.204 1.00 24.35 C ATOM 0 H THR A 11 3.049 -7.518 -4.084 1.00 22.22 H new ATOM 0 HA THR A 11 5.118 -8.345 -2.284 1.00 42.12 H new ATOM 0 HB THR A 11 4.878 -8.716 -5.296 1.00 52.23 H new ATOM 0 HG1 THR A 11 3.940 -10.773 -4.678 1.00 51.32 H new ATOM 0 HG21 THR A 11 6.316 -10.685 -4.922 1.00 24.35 H new ATOM 0 HG22 THR A 11 7.123 -9.177 -4.429 1.00 24.35 H new ATOM 0 HG23 THR A 11 6.437 -10.263 -3.198 1.00 24.35 H new ATOM 140 N LEU A 12 5.625 -5.866 -4.296 1.00 42.33 N ATOM 141 CA LEU A 12 6.567 -4.826 -4.697 1.00 52.12 C ATOM 142 C LEU A 12 7.503 -4.467 -3.547 1.00 23.43 C ATOM 143 O LEU A 12 7.214 -4.752 -2.384 1.00 15.54 O ATOM 144 CB LEU A 12 5.812 -3.579 -5.162 1.00 32.55 C ATOM 145 CG LEU A 12 5.001 -3.727 -6.449 1.00 74.22 C ATOM 146 CD1 LEU A 12 4.057 -2.548 -6.624 1.00 72.55 C ATOM 147 CD2 LEU A 12 5.925 -3.855 -7.651 1.00 74.22 C ATOM 0 H LEU A 12 4.656 -5.682 -4.557 1.00 42.33 H new ATOM 0 HA LEU A 12 7.166 -5.211 -5.523 1.00 52.12 H new ATOM 0 HB2 LEU A 12 5.137 -3.269 -4.364 1.00 32.55 H new ATOM 0 HB3 LEU A 12 6.533 -2.773 -5.301 1.00 32.55 H new ATOM 0 HG LEU A 12 4.404 -4.636 -6.376 1.00 74.22 H new ATOM 0 HD11 LEU A 12 3.488 -2.671 -7.546 1.00 72.55 H new ATOM 0 HD12 LEU A 12 3.371 -2.502 -5.778 1.00 72.55 H new ATOM 0 HD13 LEU A 12 4.634 -1.624 -6.674 1.00 72.55 H new ATOM 0 HD21 LEU A 12 5.330 -3.959 -8.558 1.00 74.22 H new ATOM 0 HD22 LEU A 12 6.549 -2.964 -7.727 1.00 74.22 H new ATOM 0 HD23 LEU A 12 6.559 -4.733 -7.530 1.00 74.22 H new ATOM 159 N LEU A 13 8.626 -3.840 -3.880 1.00 42.53 N ATOM 160 CA LEU A 13 9.606 -3.440 -2.875 1.00 43.11 C ATOM 161 C LEU A 13 9.120 -2.222 -2.096 1.00 14.51 C ATOM 162 O LEU A 13 8.958 -2.258 -0.877 1.00 22.33 O ATOM 163 CB LEU A 13 10.950 -3.134 -3.538 1.00 5.32 C ATOM 164 CG LEU A 13 11.803 -2.061 -2.861 1.00 14.01 C ATOM 165 CD1 LEU A 13 12.099 -2.445 -1.420 1.00 73.32 C ATOM 166 CD2 LEU A 13 13.096 -1.842 -3.633 1.00 3.10 C ATOM 0 H LEU A 13 8.881 -3.598 -4.837 1.00 42.53 H new ATOM 0 HA LEU A 13 9.733 -4.267 -2.177 1.00 43.11 H new ATOM 0 HB2 LEU A 13 11.529 -4.056 -3.582 1.00 5.32 H new ATOM 0 HB3 LEU A 13 10.763 -2.826 -4.567 1.00 5.32 H new ATOM 0 HG LEU A 13 11.242 -1.126 -2.858 1.00 14.01 H new ATOM 0 HD11 LEU A 13 12.707 -1.669 -0.954 1.00 73.32 H new ATOM 0 HD12 LEU A 13 11.163 -2.550 -0.872 1.00 73.32 H new ATOM 0 HD13 LEU A 13 12.640 -3.391 -1.399 1.00 73.32 H new ATOM 0 HD21 LEU A 13 13.691 -1.075 -3.137 1.00 3.10 H new ATOM 0 HD22 LEU A 13 13.661 -2.773 -3.668 1.00 3.10 H new ATOM 0 HD23 LEU A 13 12.864 -1.521 -4.648 1.00 3.10 H new ATOM 178 N PRO A 14 8.881 -1.116 -2.817 1.00 44.14 N ATOM 179 CA PRO A 14 8.408 0.134 -2.214 1.00 1.44 C ATOM 180 C PRO A 14 6.971 0.030 -1.715 1.00 24.23 C ATOM 181 O PRO A 14 6.023 0.250 -2.471 1.00 42.45 O ATOM 182 CB PRO A 14 8.503 1.140 -3.364 1.00 53.41 C ATOM 183 CG PRO A 14 8.400 0.314 -4.600 1.00 61.43 C ATOM 184 CD PRO A 14 9.053 -1.001 -4.275 1.00 25.12 C ATOM 0 HA PRO A 14 8.994 0.411 -1.337 1.00 1.44 H new ATOM 0 HB2 PRO A 14 7.701 1.877 -3.312 1.00 53.41 H new ATOM 0 HB3 PRO A 14 9.444 1.690 -3.332 1.00 53.41 H new ATOM 0 HG2 PRO A 14 7.359 0.172 -4.889 1.00 61.43 H new ATOM 0 HG3 PRO A 14 8.899 0.801 -5.438 1.00 61.43 H new ATOM 0 HD2 PRO A 14 8.577 -1.827 -4.802 1.00 25.12 H new ATOM 0 HD3 PRO A 14 10.106 -1.008 -4.557 1.00 25.12 H new ATOM 192 N LEU A 15 6.815 -0.307 -0.440 1.00 25.00 N ATOM 193 CA LEU A 15 5.492 -0.441 0.160 1.00 63.21 C ATOM 194 C LEU A 15 5.351 0.471 1.375 1.00 33.43 C ATOM 195 O LEU A 15 6.333 1.035 1.859 1.00 14.01 O ATOM 196 CB LEU A 15 5.239 -1.893 0.567 1.00 13.14 C ATOM 197 CG LEU A 15 4.644 -2.798 -0.512 1.00 53.31 C ATOM 198 CD1 LEU A 15 3.165 -2.498 -0.704 1.00 63.42 C ATOM 199 CD2 LEU A 15 5.398 -2.632 -1.823 1.00 12.54 C ATOM 0 H LEU A 15 7.588 -0.493 0.199 1.00 25.00 H new ATOM 0 HA LEU A 15 4.752 -0.144 -0.583 1.00 63.21 H new ATOM 0 HB2 LEU A 15 6.183 -2.327 0.897 1.00 13.14 H new ATOM 0 HB3 LEU A 15 4.569 -1.897 1.427 1.00 13.14 H new ATOM 0 HG LEU A 15 4.745 -3.833 -0.187 1.00 53.31 H new ATOM 0 HD11 LEU A 15 2.758 -3.152 -1.476 1.00 63.42 H new ATOM 0 HD12 LEU A 15 2.634 -2.669 0.233 1.00 63.42 H new ATOM 0 HD13 LEU A 15 3.041 -1.458 -1.007 1.00 63.42 H new ATOM 0 HD21 LEU A 15 4.961 -3.284 -2.579 1.00 12.54 H new ATOM 0 HD22 LEU A 15 5.329 -1.596 -2.153 1.00 12.54 H new ATOM 0 HD23 LEU A 15 6.445 -2.898 -1.677 1.00 12.54 H new ATOM 211 N CYS A 16 4.124 0.610 1.865 1.00 61.13 N ATOM 212 CA CYS A 16 3.853 1.452 3.024 1.00 24.35 C ATOM 213 C CYS A 16 4.598 0.939 4.254 1.00 71.34 C ATOM 214 O CYS A 16 5.003 -0.222 4.309 1.00 1.25 O ATOM 215 CB CYS A 16 2.351 1.499 3.307 1.00 2.42 C ATOM 216 SG CYS A 16 1.825 2.933 4.300 1.00 15.21 S ATOM 0 H CYS A 16 3.301 0.150 1.477 1.00 61.13 H new ATOM 0 HA CYS A 16 4.205 2.459 2.801 1.00 24.35 H new ATOM 0 HB2 CYS A 16 1.814 1.511 2.359 1.00 2.42 H new ATOM 0 HB3 CYS A 16 2.061 0.585 3.826 1.00 2.42 H new ATOM 221 N PHE A 17 4.774 1.813 5.239 1.00 24.31 N ATOM 222 CA PHE A 17 5.470 1.450 6.468 1.00 63.23 C ATOM 223 C PHE A 17 4.600 0.549 7.340 1.00 60.43 C ATOM 224 O PHE A 17 3.404 0.393 7.092 1.00 41.01 O ATOM 225 CB PHE A 17 5.862 2.707 7.247 1.00 2.55 C ATOM 226 CG PHE A 17 7.267 3.165 6.978 1.00 51.31 C ATOM 227 CD1 PHE A 17 8.337 2.301 7.150 1.00 45.30 C ATOM 228 CD2 PHE A 17 7.518 4.460 6.553 1.00 20.24 C ATOM 229 CE1 PHE A 17 9.631 2.719 6.902 1.00 71.32 C ATOM 230 CE2 PHE A 17 8.810 4.883 6.304 1.00 71.33 C ATOM 231 CZ PHE A 17 9.868 4.013 6.480 1.00 34.13 C ATOM 0 H PHE A 17 4.444 2.778 5.210 1.00 24.31 H new ATOM 0 HA PHE A 17 6.372 0.902 6.197 1.00 63.23 H new ATOM 0 HB2 PHE A 17 5.171 3.512 6.994 1.00 2.55 H new ATOM 0 HB3 PHE A 17 5.749 2.514 8.314 1.00 2.55 H new ATOM 0 HD1 PHE A 17 8.158 1.289 7.482 1.00 45.30 H new ATOM 0 HD2 PHE A 17 6.695 5.146 6.415 1.00 20.24 H new ATOM 0 HE1 PHE A 17 10.456 2.035 7.038 1.00 71.32 H new ATOM 0 HE2 PHE A 17 8.992 5.894 5.972 1.00 71.33 H new ATOM 0 HZ PHE A 17 10.878 4.343 6.288 1.00 34.13 H new ATOM 241 N LYS A 18 5.209 -0.043 8.361 1.00 1.21 N ATOM 242 CA LYS A 18 4.493 -0.929 9.271 1.00 62.13 C ATOM 243 C LYS A 18 3.490 -0.147 10.113 1.00 15.42 C ATOM 244 O LYS A 18 2.287 -0.413 10.094 1.00 3.42 O ATOM 245 CB LYS A 18 5.479 -1.662 10.183 1.00 0.31 C ATOM 246 CG LYS A 18 4.919 -1.970 11.561 1.00 31.53 C ATOM 247 CD LYS A 18 5.794 -2.962 12.310 1.00 52.31 C ATOM 248 CE LYS A 18 4.959 -3.939 13.123 1.00 61.14 C ATOM 249 NZ LYS A 18 5.068 -3.679 14.585 1.00 1.02 N1+ ATOM 0 H LYS A 18 6.198 0.075 8.580 1.00 1.21 H new ATOM 0 HA LYS A 18 3.948 -1.660 8.674 1.00 62.13 H new ATOM 0 HB2 LYS A 18 5.779 -2.595 9.705 1.00 0.31 H new ATOM 0 HB3 LYS A 18 6.379 -1.057 10.293 1.00 0.31 H new ATOM 0 HG2 LYS A 18 4.838 -1.048 12.136 1.00 31.53 H new ATOM 0 HG3 LYS A 18 3.911 -2.374 11.463 1.00 31.53 H new ATOM 0 HD2 LYS A 18 6.411 -3.512 11.600 1.00 52.31 H new ATOM 0 HD3 LYS A 18 6.472 -2.423 12.972 1.00 52.31 H new ATOM 0 HE2 LYS A 18 3.915 -3.866 12.818 1.00 61.14 H new ATOM 0 HE3 LYS A 18 5.283 -4.958 12.910 1.00 61.14 H new ATOM 0 HZ1 LYS A 18 4.485 -4.366 15.104 1.00 1.02 H new ATOM 0 HZ2 LYS A 18 6.060 -3.774 14.881 1.00 1.02 H new ATOM 0 HZ3 LYS A 18 4.735 -2.716 14.792 1.00 1.02 H new ATOM 263 N PRO A 19 3.992 0.840 10.869 1.00 32.10 N ATOM 264 CA PRO A 19 3.156 1.681 11.731 1.00 3.04 C ATOM 265 C PRO A 19 2.258 2.618 10.930 1.00 51.54 C ATOM 266 O PRO A 19 1.219 3.065 11.418 1.00 31.43 O ATOM 267 CB PRO A 19 4.177 2.483 12.542 1.00 72.15 C ATOM 268 CG PRO A 19 5.397 2.516 11.689 1.00 62.23 C ATOM 269 CD PRO A 19 5.415 1.212 10.941 1.00 70.32 C ATOM 0 HA PRO A 19 2.476 1.089 12.343 1.00 3.04 H new ATOM 0 HB2 PRO A 19 3.814 3.489 12.752 1.00 72.15 H new ATOM 0 HB3 PRO A 19 4.379 2.010 13.503 1.00 72.15 H new ATOM 0 HG2 PRO A 19 5.369 3.360 11.000 1.00 62.23 H new ATOM 0 HG3 PRO A 19 6.295 2.630 12.296 1.00 62.23 H new ATOM 0 HD2 PRO A 19 5.852 1.324 9.949 1.00 70.32 H new ATOM 0 HD3 PRO A 19 6.002 0.457 11.464 1.00 70.32 H new ATOM 277 N ILE A 20 2.664 2.912 9.700 1.00 72.31 N ATOM 278 CA ILE A 20 1.895 3.795 8.832 1.00 33.31 C ATOM 279 C ILE A 20 0.769 3.038 8.137 1.00 13.21 C ATOM 280 O ILE A 20 -0.263 3.616 7.793 1.00 71.52 O ATOM 281 CB ILE A 20 2.789 4.456 7.766 1.00 73.31 C ATOM 282 CG1 ILE A 20 3.920 5.242 8.433 1.00 10.13 C ATOM 283 CG2 ILE A 20 1.961 5.365 6.871 1.00 33.12 C ATOM 284 CD1 ILE A 20 3.432 6.326 9.368 1.00 61.13 C ATOM 0 H ILE A 20 3.522 2.552 9.282 1.00 72.31 H new ATOM 0 HA ILE A 20 1.469 4.571 9.469 1.00 33.31 H new ATOM 0 HB ILE A 20 3.231 3.674 7.148 1.00 73.31 H new ATOM 0 HG12 ILE A 20 4.553 4.551 8.990 1.00 10.13 H new ATOM 0 HG13 ILE A 20 4.543 5.693 7.661 1.00 10.13 H new ATOM 0 HG21 ILE A 20 2.606 5.825 6.123 1.00 33.12 H new ATOM 0 HG22 ILE A 20 1.188 4.779 6.373 1.00 33.12 H new ATOM 0 HG23 ILE A 20 1.494 6.143 7.475 1.00 33.12 H new ATOM 0 HD11 ILE A 20 4.287 6.842 9.805 1.00 61.13 H new ATOM 0 HD12 ILE A 20 2.823 7.039 8.812 1.00 61.13 H new ATOM 0 HD13 ILE A 20 2.833 5.879 10.162 1.00 61.13 H new ATOM 296 N CYS A 21 0.972 1.740 7.935 1.00 45.53 N ATOM 297 CA CYS A 21 -0.026 0.902 7.282 1.00 4.24 C ATOM 298 C CYS A 21 -0.134 -0.454 7.974 1.00 2.02 C ATOM 299 O CYS A 21 0.583 -1.395 7.634 1.00 61.32 O ATOM 300 CB CYS A 21 0.329 0.706 5.806 1.00 73.55 C ATOM 301 SG CYS A 21 -0.108 2.120 4.743 1.00 24.15 S ATOM 0 H CYS A 21 1.819 1.246 8.215 1.00 45.53 H new ATOM 0 HA CYS A 21 -0.990 1.405 7.354 1.00 4.24 H new ATOM 0 HB2 CYS A 21 1.400 0.519 5.722 1.00 73.55 H new ATOM 0 HB3 CYS A 21 -0.180 -0.184 5.436 1.00 73.55 H new ATOM 306 N ILE A 22 -1.035 -0.545 8.946 1.00 3.24 N ATOM 307 CA ILE A 22 -1.239 -1.784 9.685 1.00 15.53 C ATOM 308 C ILE A 22 -2.456 -2.541 9.165 1.00 20.44 C ATOM 309 O ILE A 22 -3.530 -1.975 8.964 1.00 73.33 O ATOM 310 CB ILE A 22 -1.418 -1.519 11.192 1.00 22.41 C ATOM 311 CG1 ILE A 22 -0.217 -0.748 11.743 1.00 4.40 C ATOM 312 CG2 ILE A 22 -1.603 -2.830 11.942 1.00 13.45 C ATOM 313 CD1 ILE A 22 -0.442 -0.189 13.130 1.00 41.44 C ATOM 0 H ILE A 22 -1.636 0.225 9.240 1.00 3.24 H new ATOM 0 HA ILE A 22 -0.346 -2.391 9.535 1.00 15.53 H new ATOM 0 HB ILE A 22 -2.312 -0.912 11.335 1.00 22.41 H new ATOM 0 HG12 ILE A 22 0.650 -1.408 11.762 1.00 4.40 H new ATOM 0 HG13 ILE A 22 0.021 0.071 11.064 1.00 4.40 H new ATOM 0 HG21 ILE A 22 -1.728 -2.626 13.005 1.00 13.45 H new ATOM 0 HG22 ILE A 22 -2.487 -3.344 11.564 1.00 13.45 H new ATOM 0 HG23 ILE A 22 -0.726 -3.461 11.794 1.00 13.45 H new ATOM 0 HD11 ILE A 22 0.451 0.345 13.456 1.00 41.44 H new ATOM 0 HD12 ILE A 22 -1.289 0.497 13.113 1.00 41.44 H new ATOM 0 HD13 ILE A 22 -0.650 -1.005 13.822 1.00 41.44 H new ATOM 325 N PRO A 23 -2.287 -3.853 8.943 1.00 3.11 N ATOM 326 CA PRO A 23 -3.362 -4.717 8.446 1.00 22.31 C ATOM 327 C PRO A 23 -4.458 -4.934 9.484 1.00 64.35 C ATOM 328 O PRO A 23 -5.646 -4.798 9.186 1.00 64.41 O ATOM 329 CB PRO A 23 -2.646 -6.035 8.142 1.00 71.00 C ATOM 330 CG PRO A 23 -1.453 -6.033 9.034 1.00 71.35 C ATOM 331 CD PRO A 23 -1.034 -4.594 9.162 1.00 74.24 C ATOM 0 HA PRO A 23 -3.868 -4.282 7.584 1.00 22.31 H new ATOM 0 HB2 PRO A 23 -3.290 -6.891 8.344 1.00 71.00 H new ATOM 0 HB3 PRO A 23 -2.356 -6.095 7.093 1.00 71.00 H new ATOM 0 HG2 PRO A 23 -1.694 -6.458 10.009 1.00 71.35 H new ATOM 0 HG3 PRO A 23 -0.650 -6.637 8.613 1.00 71.35 H new ATOM 0 HD2 PRO A 23 -0.610 -4.385 10.144 1.00 74.24 H new ATOM 0 HD3 PRO A 23 -0.276 -4.329 8.425 1.00 74.24 H new ATOM 339 N THR A 24 -4.053 -5.271 10.704 1.00 35.23 N ATOM 340 CA THR A 24 -5.001 -5.507 11.786 1.00 52.02 C ATOM 341 C THR A 24 -5.796 -4.247 12.105 1.00 41.21 C ATOM 342 O THR A 24 -6.886 -4.315 12.675 1.00 51.11 O ATOM 343 CB THR A 24 -4.287 -5.988 13.063 1.00 24.44 C ATOM 344 OG1 THR A 24 -3.302 -5.029 13.464 1.00 60.50 O ATOM 345 CG2 THR A 24 -3.625 -7.339 12.838 1.00 2.22 C ATOM 0 H THR A 24 -3.075 -5.387 10.968 1.00 35.23 H new ATOM 0 HA THR A 24 -5.683 -6.286 11.445 1.00 52.02 H new ATOM 0 HB THR A 24 -5.033 -6.094 13.851 1.00 24.44 H new ATOM 0 HG1 THR A 24 -2.854 -5.341 14.278 1.00 60.50 H new ATOM 0 HG21 THR A 24 -3.127 -7.657 13.754 1.00 2.22 H new ATOM 0 HG22 THR A 24 -4.382 -8.073 12.562 1.00 2.22 H new ATOM 0 HG23 THR A 24 -2.891 -7.256 12.037 1.00 2.22 H new ATOM 353 N LEU A 25 -5.246 -3.096 11.734 1.00 73.44 N ATOM 354 CA LEU A 25 -5.905 -1.818 11.981 1.00 11.53 C ATOM 355 C LEU A 25 -6.106 -1.588 13.475 1.00 74.14 C ATOM 356 O LEU A 25 -6.091 -2.521 14.279 1.00 21.24 O ATOM 357 CB LEU A 25 -7.253 -1.770 11.260 1.00 35.20 C ATOM 358 CG LEU A 25 -7.211 -1.371 9.784 1.00 34.14 C ATOM 359 CD1 LEU A 25 -8.585 -1.528 9.150 1.00 23.31 C ATOM 360 CD2 LEU A 25 -6.712 0.058 9.632 1.00 13.33 C ATOM 0 H LEU A 25 -4.345 -3.021 11.261 1.00 73.44 H new ATOM 0 HA LEU A 25 -5.264 -1.026 11.594 1.00 11.53 H new ATOM 0 HB2 LEU A 25 -7.719 -2.752 11.337 1.00 35.20 H new ATOM 0 HB3 LEU A 25 -7.900 -1.068 11.787 1.00 35.20 H new ATOM 0 HG LEU A 25 -6.517 -2.034 9.267 1.00 34.14 H new ATOM 0 HD11 LEU A 25 -8.536 -1.240 8.100 1.00 23.31 H new ATOM 0 HD12 LEU A 25 -8.904 -2.567 9.226 1.00 23.31 H new ATOM 0 HD13 LEU A 25 -9.300 -0.890 9.669 1.00 23.31 H new ATOM 0 HD21 LEU A 25 -6.689 0.325 8.575 1.00 13.33 H new ATOM 0 HD22 LEU A 25 -7.381 0.735 10.163 1.00 13.33 H new ATOM 0 HD23 LEU A 25 -5.708 0.139 10.049 1.00 13.33 H new ATOM 372 N PRO A 26 -6.300 -0.318 13.858 1.00 73.52 N ATOM 373 CA PRO A 26 -6.511 0.064 15.258 1.00 3.22 C ATOM 374 C PRO A 26 -7.860 -0.406 15.790 1.00 5.35 C ATOM 375 O PRO A 26 -8.738 -0.830 15.037 1.00 41.33 O ATOM 376 CB PRO A 26 -6.454 1.593 15.221 1.00 25.40 C ATOM 377 CG PRO A 26 -6.845 1.954 13.829 1.00 11.45 C ATOM 378 CD PRO A 26 -6.330 0.844 12.954 1.00 24.41 C ATOM 0 HA PRO A 26 -5.772 -0.388 15.920 1.00 3.22 H new ATOM 0 HB2 PRO A 26 -7.135 2.032 15.950 1.00 25.40 H new ATOM 0 HB3 PRO A 26 -5.455 1.958 15.459 1.00 25.40 H new ATOM 0 HG2 PRO A 26 -7.927 2.051 13.740 1.00 11.45 H new ATOM 0 HG3 PRO A 26 -6.414 2.912 13.538 1.00 11.45 H new ATOM 0 HD2 PRO A 26 -6.983 0.671 12.099 1.00 24.41 H new ATOM 0 HD3 PRO A 26 -5.340 1.071 12.558 1.00 24.41 H new ATOM 386 N PRO A 27 -8.033 -0.329 17.118 1.00 30.52 N ATOM 387 CA PRO A 27 -9.274 -0.742 17.780 1.00 3.15 C ATOM 388 C PRO A 27 -10.434 0.201 17.476 1.00 53.11 C ATOM 389 O PRO A 27 -10.322 1.085 16.626 1.00 12.54 O ATOM 390 CB PRO A 27 -8.917 -0.689 19.267 1.00 62.32 C ATOM 391 CG PRO A 27 -7.807 0.301 19.355 1.00 12.35 C ATOM 392 CD PRO A 27 -7.030 0.166 18.075 1.00 13.31 C ATOM 0 HA PRO A 27 -9.609 -1.723 17.443 1.00 3.15 H new ATOM 0 HB2 PRO A 27 -9.772 -0.380 19.869 1.00 62.32 H new ATOM 0 HB3 PRO A 27 -8.605 -1.667 19.634 1.00 62.32 H new ATOM 0 HG2 PRO A 27 -8.195 1.313 19.471 1.00 12.35 H new ATOM 0 HG3 PRO A 27 -7.173 0.101 20.219 1.00 12.35 H new ATOM 0 HD2 PRO A 27 -6.609 1.120 17.758 1.00 13.31 H new ATOM 0 HD3 PRO A 27 -6.198 -0.530 18.181 1.00 13.31 H new ATOM 400 N LEU A 28 -11.546 0.007 18.176 1.00 52.22 N ATOM 401 CA LEU A 28 -12.727 0.841 17.982 1.00 63.02 C ATOM 402 C LEU A 28 -12.686 2.064 18.893 1.00 11.23 C ATOM 403 O LEU A 28 -13.200 3.128 18.546 1.00 22.14 O ATOM 404 CB LEU A 28 -13.997 0.032 18.253 1.00 52.01 C ATOM 405 CG LEU A 28 -14.286 -0.293 19.719 1.00 52.11 C ATOM 406 CD1 LEU A 28 -15.116 0.810 20.357 1.00 54.41 C ATOM 407 CD2 LEU A 28 -14.996 -1.634 19.837 1.00 1.33 C ATOM 0 H LEU A 28 -11.655 -0.720 18.883 1.00 52.22 H new ATOM 0 HA LEU A 28 -12.734 1.182 16.947 1.00 63.02 H new ATOM 0 HB2 LEU A 28 -14.847 0.582 17.849 1.00 52.01 H new ATOM 0 HB3 LEU A 28 -13.932 -0.905 17.700 1.00 52.01 H new ATOM 0 HG LEU A 28 -13.337 -0.358 20.251 1.00 52.11 H new ATOM 0 HD11 LEU A 28 -15.312 0.561 21.400 1.00 54.41 H new ATOM 0 HD12 LEU A 28 -14.570 1.752 20.305 1.00 54.41 H new ATOM 0 HD13 LEU A 28 -16.062 0.908 19.824 1.00 54.41 H new ATOM 0 HD21 LEU A 28 -15.194 -1.850 20.887 1.00 1.33 H new ATOM 0 HD22 LEU A 28 -15.938 -1.596 19.290 1.00 1.33 H new ATOM 0 HD23 LEU A 28 -14.365 -2.418 19.418 1.00 1.33 H new ATOM 419 N THR A 29 -12.069 1.906 20.060 1.00 54.15 N ATOM 420 CA THR A 29 -11.960 2.997 21.021 1.00 42.35 C ATOM 421 C THR A 29 -11.033 4.092 20.506 1.00 42.22 C ATOM 422 O THR A 29 -11.179 5.260 20.862 1.00 4.55 O ATOM 423 CB THR A 29 -11.439 2.497 22.381 1.00 35.23 C ATOM 424 OG1 THR A 29 -11.276 3.601 23.279 1.00 34.35 O ATOM 425 CG2 THR A 29 -10.113 1.769 22.219 1.00 54.42 C ATOM 0 H THR A 29 -11.637 1.033 20.363 1.00 54.15 H new ATOM 0 HA THR A 29 -12.962 3.405 21.152 1.00 42.35 H new ATOM 0 HB THR A 29 -12.170 1.800 22.791 1.00 35.23 H new ATOM 0 HG1 THR A 29 -10.946 3.275 24.142 1.00 34.35 H new ATOM 0 HG21 THR A 29 -9.765 1.425 23.193 1.00 54.42 H new ATOM 0 HG22 THR A 29 -10.247 0.912 21.558 1.00 54.42 H new ATOM 0 HG23 THR A 29 -9.376 2.447 21.789 1.00 54.42 H new ATOM 433 N GLY A 30 -10.079 3.706 19.664 1.00 5.11 N ATOM 434 CA GLY A 30 -9.142 4.668 19.113 1.00 14.12 C ATOM 435 C GLY A 30 -9.833 5.767 18.331 1.00 72.32 C ATOM 436 O GLY A 30 -9.258 6.830 18.100 1.00 71.11 O ATOM 0 H GLY A 30 -9.938 2.745 19.354 1.00 5.11 H new ATOM 0 HA2 GLY A 30 -8.563 5.112 19.923 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -8.436 4.152 18.462 1.00 14.12 H new ATOM 440 N GLY A 31 -11.072 5.511 17.919 1.00 25.30 N ATOM 441 CA GLY A 31 -11.821 6.496 17.161 1.00 65.12 C ATOM 442 C GLY A 31 -13.129 5.945 16.629 1.00 75.03 C ATOM 443 O GLY A 31 -13.170 5.363 15.544 1.00 24.12 O ATOM 0 H GLY A 31 -11.570 4.639 18.097 1.00 25.30 H new ATOM 0 HA2 GLY A 31 -12.025 7.359 17.794 1.00 65.12 H new ATOM 0 HA3 GLY A 31 -11.213 6.848 16.328 1.00 65.12 H new ATOM 447 N HIS A 32 -14.201 6.128 17.393 1.00 15.21 N ATOM 448 CA HIS A 32 -15.517 5.644 16.992 1.00 61.41 C ATOM 449 C HIS A 32 -16.493 6.804 16.820 1.00 51.14 C ATOM 450 O HIS A 32 -17.311 6.808 15.900 1.00 20.32 O ATOM 451 CB HIS A 32 -16.058 4.657 18.026 1.00 71.20 C ATOM 452 CG HIS A 32 -16.141 5.224 19.410 1.00 34.13 C ATOM 453 ND1 HIS A 32 -17.251 5.890 19.885 1.00 74.11 N ATOM 454 CD2 HIS A 32 -15.244 5.221 20.424 1.00 35.11 C ATOM 455 CE1 HIS A 32 -17.033 6.273 21.130 1.00 12.22 C ATOM 456 NE2 HIS A 32 -15.822 5.879 21.481 1.00 11.43 N ATOM 0 H HIS A 32 -14.184 6.608 18.293 1.00 15.21 H new ATOM 0 HA HIS A 32 -15.413 5.134 16.034 1.00 61.41 H new ATOM 0 HB2 HIS A 32 -17.050 4.328 17.717 1.00 71.20 H new ATOM 0 HB3 HIS A 32 -15.419 3.774 18.042 1.00 71.20 H new ATOM 0 HD2 HIS A 32 -14.257 4.782 20.405 1.00 35.11 H new ATOM 0 HE1 HIS A 32 -17.727 6.816 21.755 1.00 12.22 H new ATOM 0 HE2 HIS A 32 -15.387 6.038 22.390 1.00 11.43 H new ATOM 464 N ALA A 33 -16.402 7.785 17.711 1.00 32.43 N ATOM 465 CA ALA A 33 -17.275 8.951 17.657 1.00 33.44 C ATOM 466 C ALA A 33 -16.479 10.221 17.379 1.00 13.02 C ATOM 467 O ALA A 33 -15.249 10.222 17.447 1.00 74.44 O ATOM 468 CB ALA A 33 -18.054 9.087 18.957 1.00 33.01 C ATOM 0 H ALA A 33 -15.732 7.796 18.480 1.00 32.43 H new ATOM 0 HA ALA A 33 -17.979 8.809 16.837 1.00 33.44 H new ATOM 0 HB1 ALA A 33 -18.702 9.962 18.903 1.00 33.01 H new ATOM 0 HB2 ALA A 33 -18.661 8.195 19.113 1.00 33.01 H new ATOM 0 HB3 ALA A 33 -17.358 9.202 19.788 1.00 33.01 H new TER 474 ALA A 33