USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -149:sc= -0.85 (180deg=-3.65!) USER MOD Set 2.1: A 5 THR OG1 : rot -69:sc= 0.8! USER MOD Set 2.2: A 10 TYR OH : rot -13:sc= 0.986 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.424 X(o=-0.42,f=-0.53) USER MOD Single : A 7 GLN : amide:sc= -0.284 K(o=-0.28,f=-2.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 70:sc= 0.0194 USER MOD Single : A 19 HIS : no HE2:sc= -15! C(o=-15!,f=-22!) USER MOD Single : A 28 LYS NZ :NH3+ 154:sc= 0.577 (180deg=-0.0919) USER MOD Single : A 29 GLN : amide:sc= -0.35 K(o=-0.35,f=-3!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.324 -2.754 -1.235 1.00 43.40 N ATOM 2 CA GLY A 1 0.929 -4.139 -1.044 1.00 54.42 C ATOM 3 C GLY A 1 0.940 -4.900 -2.371 1.00 62.12 C ATOM 4 O GLY A 1 1.933 -5.539 -2.716 1.00 22.13 O ATOM 0 H1 GLY A 1 1.309 -2.259 -0.320 1.00 43.40 H new ATOM 0 H2 GLY A 1 2.285 -2.719 -1.632 1.00 43.40 H new ATOM 0 H3 GLY A 1 0.662 -2.291 -1.890 1.00 43.40 H new ATOM 0 HA2 GLY A 1 1.607 -4.620 -0.339 1.00 54.42 H new ATOM 0 HA3 GLY A 1 -0.068 -4.179 -0.606 1.00 54.42 H new ATOM 8 N ILE A 2 -0.175 -4.807 -3.080 1.00 52.21 N ATOM 9 CA ILE A 2 -0.306 -5.479 -4.362 1.00 1.13 C ATOM 10 C ILE A 2 -0.876 -4.500 -5.390 1.00 70.12 C ATOM 11 O ILE A 2 -2.086 -4.457 -5.607 1.00 60.24 O ATOM 12 CB ILE A 2 -1.127 -6.762 -4.213 1.00 5.42 C ATOM 13 CG1 ILE A 2 -2.527 -6.458 -3.676 1.00 4.41 C ATOM 14 CG2 ILE A 2 -0.390 -7.786 -3.347 1.00 14.13 C ATOM 15 CD1 ILE A 2 -3.601 -6.861 -4.687 1.00 73.14 C ATOM 0 H ILE A 2 -0.997 -4.276 -2.791 1.00 52.21 H new ATOM 0 HA ILE A 2 0.671 -5.794 -4.729 1.00 1.13 H new ATOM 0 HB ILE A 2 -1.251 -7.205 -5.201 1.00 5.42 H new ATOM 0 HG12 ILE A 2 -2.685 -6.993 -2.739 1.00 4.41 H new ATOM 0 HG13 ILE A 2 -2.612 -5.394 -3.454 1.00 4.41 H new ATOM 0 HG21 ILE A 2 -0.995 -8.688 -3.257 1.00 14.13 H new ATOM 0 HG22 ILE A 2 0.565 -8.034 -3.810 1.00 14.13 H new ATOM 0 HG23 ILE A 2 -0.215 -7.366 -2.357 1.00 14.13 H new ATOM 0 HD11 ILE A 2 -4.587 -6.634 -4.281 1.00 73.14 H new ATOM 0 HD12 ILE A 2 -3.454 -6.307 -5.614 1.00 73.14 H new ATOM 0 HD13 ILE A 2 -3.529 -7.930 -4.888 1.00 73.14 H new ATOM 27 N ILE A 3 0.023 -3.738 -5.996 1.00 14.01 N ATOM 28 CA ILE A 3 -0.376 -2.762 -6.996 1.00 63.44 C ATOM 29 C ILE A 3 0.513 -2.914 -8.232 1.00 41.25 C ATOM 30 O ILE A 3 1.674 -2.506 -8.221 1.00 15.02 O ATOM 31 CB ILE A 3 -0.368 -1.352 -6.403 1.00 32.35 C ATOM 32 CG1 ILE A 3 0.863 -1.135 -5.520 1.00 61.54 C ATOM 33 CG2 ILE A 3 -1.670 -1.067 -5.650 1.00 64.33 C ATOM 34 CD1 ILE A 3 1.338 0.317 -5.590 1.00 2.23 C ATOM 0 H ILE A 3 1.026 -3.777 -5.814 1.00 14.01 H new ATOM 0 HA ILE A 3 -1.402 -2.942 -7.316 1.00 63.44 H new ATOM 0 HB ILE A 3 -0.306 -0.637 -7.223 1.00 32.35 H new ATOM 0 HG12 ILE A 3 0.625 -1.394 -4.488 1.00 61.54 H new ATOM 0 HG13 ILE A 3 1.666 -1.800 -5.839 1.00 61.54 H new ATOM 0 HG21 ILE A 3 -1.639 -0.058 -5.238 1.00 64.33 H new ATOM 0 HG22 ILE A 3 -2.513 -1.153 -6.335 1.00 64.33 H new ATOM 0 HG23 ILE A 3 -1.786 -1.786 -4.839 1.00 64.33 H new ATOM 0 HD11 ILE A 3 2.214 0.444 -4.954 1.00 2.23 H new ATOM 0 HD12 ILE A 3 1.598 0.566 -6.619 1.00 2.23 H new ATOM 0 HD13 ILE A 3 0.541 0.977 -5.247 1.00 2.23 H new ATOM 46 N ASN A 4 -0.065 -3.501 -9.269 1.00 74.45 N ATOM 47 CA ASN A 4 0.660 -3.712 -10.511 1.00 13.20 C ATOM 48 C ASN A 4 1.864 -4.618 -10.246 1.00 11.31 C ATOM 49 O ASN A 4 2.813 -4.215 -9.575 1.00 15.24 O ATOM 50 CB ASN A 4 1.179 -2.389 -11.076 1.00 41.55 C ATOM 51 CG ASN A 4 0.201 -1.248 -10.789 1.00 11.20 C ATOM 52 OD1 ASN A 4 -1.000 -1.363 -10.974 1.00 65.30 O ATOM 53 ND2 ASN A 4 0.779 -0.143 -10.327 1.00 42.34 N ATOM 0 H ASN A 4 -1.028 -3.838 -9.275 1.00 74.45 H new ATOM 0 HA ASN A 4 -0.023 -4.167 -11.228 1.00 13.20 H new ATOM 0 HB2 ASN A 4 2.150 -2.159 -10.638 1.00 41.55 H new ATOM 0 HB3 ASN A 4 1.328 -2.483 -12.152 1.00 41.55 H new ATOM 0 HD21 ASN A 4 0.211 0.675 -10.105 1.00 42.34 H new ATOM 0 HD22 ASN A 4 1.790 -0.113 -10.195 1.00 42.34 H new ATOM 60 N THR A 5 1.786 -5.825 -10.787 1.00 44.40 N ATOM 61 CA THR A 5 2.858 -6.791 -10.617 1.00 61.14 C ATOM 62 C THR A 5 2.936 -7.720 -11.831 1.00 13.32 C ATOM 63 O THR A 5 3.947 -7.749 -12.531 1.00 33.32 O ATOM 64 CB THR A 5 2.623 -7.532 -9.300 1.00 13.45 C ATOM 65 OG1 THR A 5 1.470 -8.330 -9.551 1.00 73.21 O ATOM 66 CG2 THR A 5 2.188 -6.595 -8.171 1.00 10.42 C ATOM 0 H THR A 5 0.997 -6.156 -11.343 1.00 44.40 H new ATOM 0 HA THR A 5 3.829 -6.298 -10.560 1.00 61.14 H new ATOM 0 HB THR A 5 3.535 -8.053 -9.009 1.00 13.45 H new ATOM 0 HG1 THR A 5 0.684 -7.751 -9.640 1.00 73.21 H new ATOM 0 HG21 THR A 5 2.035 -7.171 -7.259 1.00 10.42 H new ATOM 0 HG22 THR A 5 2.962 -5.846 -8.001 1.00 10.42 H new ATOM 0 HG23 THR A 5 1.258 -6.099 -8.448 1.00 10.42 H new ATOM 74 N LEU A 6 1.854 -8.455 -12.043 1.00 24.42 N ATOM 75 CA LEU A 6 1.787 -9.383 -13.160 1.00 2.45 C ATOM 76 C LEU A 6 0.640 -10.369 -12.930 1.00 3.24 C ATOM 77 O LEU A 6 0.450 -10.857 -11.817 1.00 24.13 O ATOM 78 CB LEU A 6 3.143 -10.057 -13.379 1.00 2.44 C ATOM 79 CG LEU A 6 3.103 -11.542 -13.744 1.00 13.10 C ATOM 80 CD1 LEU A 6 2.177 -11.788 -14.937 1.00 43.11 C ATOM 81 CD2 LEU A 6 4.512 -12.085 -13.990 1.00 51.51 C ATOM 0 H LEU A 6 1.017 -8.427 -11.461 1.00 24.42 H new ATOM 0 HA LEU A 6 1.569 -8.850 -14.085 1.00 2.45 H new ATOM 0 HB2 LEU A 6 3.668 -9.523 -14.171 1.00 2.44 H new ATOM 0 HB3 LEU A 6 3.734 -9.942 -12.471 1.00 2.44 H new ATOM 0 HG LEU A 6 2.691 -12.091 -12.897 1.00 13.10 H new ATOM 0 HD11 LEU A 6 2.166 -12.851 -15.176 1.00 43.11 H new ATOM 0 HD12 LEU A 6 1.167 -11.462 -14.687 1.00 43.11 H new ATOM 0 HD13 LEU A 6 2.537 -11.226 -15.799 1.00 43.11 H new ATOM 0 HD21 LEU A 6 4.455 -13.143 -14.248 1.00 51.51 H new ATOM 0 HD22 LEU A 6 4.975 -11.536 -14.810 1.00 51.51 H new ATOM 0 HD23 LEU A 6 5.111 -11.963 -13.088 1.00 51.51 H new ATOM 93 N GLN A 7 -0.095 -10.632 -14.000 1.00 64.41 N ATOM 94 CA GLN A 7 -1.218 -11.552 -13.929 1.00 3.40 C ATOM 95 C GLN A 7 -1.757 -11.841 -15.331 1.00 45.35 C ATOM 96 O GLN A 7 -1.633 -12.959 -15.829 1.00 53.23 O ATOM 97 CB GLN A 7 -2.320 -11.002 -13.021 1.00 5.20 C ATOM 98 CG GLN A 7 -3.462 -12.008 -12.874 1.00 73.52 C ATOM 99 CD GLN A 7 -3.441 -12.665 -11.492 1.00 43.14 C ATOM 100 OE1 GLN A 7 -2.845 -12.169 -10.550 1.00 50.22 O ATOM 101 NE2 GLN A 7 -4.122 -13.805 -11.424 1.00 63.34 N ATOM 0 H GLN A 7 0.065 -10.224 -14.921 1.00 64.41 H new ATOM 0 HA GLN A 7 -0.868 -12.489 -13.495 1.00 3.40 H new ATOM 0 HB2 GLN A 7 -1.906 -10.771 -12.040 1.00 5.20 H new ATOM 0 HB3 GLN A 7 -2.704 -10.069 -13.433 1.00 5.20 H new ATOM 0 HG2 GLN A 7 -4.417 -11.504 -13.027 1.00 73.52 H new ATOM 0 HG3 GLN A 7 -3.378 -12.773 -13.646 1.00 73.52 H new ATOM 0 HE21 GLN A 7 -4.599 -14.165 -12.251 1.00 63.34 H new ATOM 0 HE22 GLN A 7 -4.168 -14.320 -10.545 1.00 63.34 H new ATOM 110 N LYS A 8 -2.342 -10.814 -15.929 1.00 54.41 N ATOM 111 CA LYS A 8 -2.900 -10.943 -17.264 1.00 75.44 C ATOM 112 C LYS A 8 -3.683 -9.675 -17.611 1.00 61.10 C ATOM 113 O LYS A 8 -3.157 -8.777 -18.266 1.00 1.52 O ATOM 114 CB LYS A 8 -3.727 -12.226 -17.377 1.00 60.03 C ATOM 115 CG LYS A 8 -4.367 -12.586 -16.035 1.00 11.31 C ATOM 116 CD LYS A 8 -5.881 -12.755 -16.177 1.00 70.34 C ATOM 117 CE LYS A 8 -6.620 -12.072 -15.025 1.00 51.54 C ATOM 118 NZ LYS A 8 -7.329 -13.073 -14.198 1.00 0.14 N ATOM 0 H LYS A 8 -2.442 -9.888 -15.513 1.00 54.41 H new ATOM 0 HA LYS A 8 -2.103 -11.038 -18.002 1.00 75.44 H new ATOM 0 HB2 LYS A 8 -4.503 -12.097 -18.131 1.00 60.03 H new ATOM 0 HB3 LYS A 8 -3.090 -13.045 -17.712 1.00 60.03 H new ATOM 0 HG2 LYS A 8 -3.929 -13.509 -15.655 1.00 11.31 H new ATOM 0 HG3 LYS A 8 -4.152 -11.806 -15.305 1.00 11.31 H new ATOM 0 HD2 LYS A 8 -6.210 -12.332 -17.126 1.00 70.34 H new ATOM 0 HD3 LYS A 8 -6.132 -13.816 -16.196 1.00 70.34 H new ATOM 0 HE2 LYS A 8 -5.912 -11.518 -14.409 1.00 51.54 H new ATOM 0 HE3 LYS A 8 -7.332 -11.348 -15.421 1.00 51.54 H new ATOM 0 HZ1 LYS A 8 -7.825 -12.592 -13.421 1.00 0.14 H new ATOM 0 HZ2 LYS A 8 -8.019 -13.583 -14.786 1.00 0.14 H new ATOM 0 HZ3 LYS A 8 -6.642 -13.748 -13.805 1.00 0.14 H new ATOM 132 N TYR A 9 -4.927 -9.643 -17.156 1.00 42.22 N ATOM 133 CA TYR A 9 -5.787 -8.499 -17.410 1.00 20.51 C ATOM 134 C TYR A 9 -5.023 -7.187 -17.226 1.00 1.25 C ATOM 135 O TYR A 9 -5.404 -6.159 -17.783 1.00 13.20 O ATOM 136 CB TYR A 9 -6.906 -8.575 -16.370 1.00 12.34 C ATOM 137 CG TYR A 9 -6.467 -8.195 -14.954 1.00 64.41 C ATOM 138 CD1 TYR A 9 -5.305 -8.724 -14.427 1.00 55.12 C ATOM 139 CD2 TYR A 9 -7.231 -7.325 -14.204 1.00 41.10 C ATOM 140 CE1 TYR A 9 -4.892 -8.367 -13.095 1.00 4.10 C ATOM 141 CE2 TYR A 9 -6.817 -6.968 -12.872 1.00 11.12 C ATOM 142 CZ TYR A 9 -5.668 -7.507 -12.383 1.00 42.50 C ATOM 143 OH TYR A 9 -5.277 -7.169 -11.125 1.00 20.42 O ATOM 0 H TYR A 9 -5.360 -10.390 -16.613 1.00 42.22 H new ATOM 0 HA TYR A 9 -6.164 -8.521 -18.432 1.00 20.51 H new ATOM 0 HB2 TYR A 9 -7.718 -7.916 -16.677 1.00 12.34 H new ATOM 0 HB3 TYR A 9 -7.306 -9.589 -16.355 1.00 12.34 H new ATOM 0 HD1 TYR A 9 -4.707 -9.405 -15.014 1.00 55.12 H new ATOM 0 HD2 TYR A 9 -8.140 -6.912 -14.616 1.00 41.10 H new ATOM 0 HE1 TYR A 9 -3.986 -8.773 -12.671 1.00 4.10 H new ATOM 0 HE2 TYR A 9 -7.406 -6.288 -12.275 1.00 11.12 H new ATOM 0 HH TYR A 9 -4.479 -6.602 -11.172 1.00 20.42 H new ATOM 153 N TYR A 10 -3.958 -7.264 -16.441 1.00 61.32 N ATOM 154 CA TYR A 10 -3.137 -6.095 -16.176 1.00 61.03 C ATOM 155 C TYR A 10 -1.658 -6.474 -16.081 1.00 44.10 C ATOM 156 O TYR A 10 -0.843 -5.691 -15.595 1.00 23.33 O ATOM 157 CB TYR A 10 -3.600 -5.552 -14.823 1.00 32.30 C ATOM 158 CG TYR A 10 -2.818 -6.105 -13.630 1.00 20.20 C ATOM 159 CD1 TYR A 10 -2.355 -7.405 -13.651 1.00 62.21 C ATOM 160 CD2 TYR A 10 -2.576 -5.304 -12.533 1.00 25.13 C ATOM 161 CE1 TYR A 10 -1.619 -7.926 -12.528 1.00 44.43 C ATOM 162 CE2 TYR A 10 -1.839 -5.825 -11.410 1.00 13.51 C ATOM 163 CZ TYR A 10 -1.397 -7.110 -11.463 1.00 51.41 C ATOM 164 OH TYR A 10 -0.702 -7.601 -10.403 1.00 22.13 O ATOM 0 H TYR A 10 -3.645 -8.118 -15.980 1.00 61.32 H new ATOM 0 HA TYR A 10 -3.241 -5.364 -16.977 1.00 61.03 H new ATOM 0 HB2 TYR A 10 -3.512 -4.466 -14.830 1.00 32.30 H new ATOM 0 HB3 TYR A 10 -4.657 -5.786 -14.692 1.00 32.30 H new ATOM 0 HD1 TYR A 10 -2.545 -8.032 -14.510 1.00 62.21 H new ATOM 0 HD2 TYR A 10 -2.939 -4.287 -12.516 1.00 25.13 H new ATOM 0 HE1 TYR A 10 -1.252 -8.942 -12.532 1.00 44.43 H new ATOM 0 HE2 TYR A 10 -1.642 -5.209 -10.545 1.00 13.51 H new ATOM 0 HH TYR A 10 -0.630 -8.575 -10.482 1.00 22.13 H new ATOM 174 N CYS A 11 -1.356 -7.674 -16.553 1.00 64.51 N ATOM 175 CA CYS A 11 0.011 -8.167 -16.527 1.00 43.33 C ATOM 176 C CYS A 11 0.932 -7.054 -17.033 1.00 61.52 C ATOM 177 O CYS A 11 0.475 -6.110 -17.675 1.00 4.41 O ATOM 178 CB CYS A 11 0.166 -9.451 -17.344 1.00 75.13 C ATOM 179 SG CYS A 11 1.891 -9.889 -17.768 1.00 2.24 S ATOM 0 H CYS A 11 -2.035 -8.320 -16.956 1.00 64.51 H new ATOM 0 HA CYS A 11 0.286 -8.430 -15.505 1.00 43.33 H new ATOM 0 HB2 CYS A 11 -0.276 -10.276 -16.785 1.00 75.13 H new ATOM 0 HB3 CYS A 11 -0.405 -9.349 -18.267 1.00 75.13 H new ATOM 184 N ARG A 12 2.212 -7.204 -16.725 1.00 40.24 N ATOM 185 CA ARG A 12 3.201 -6.224 -17.141 1.00 10.41 C ATOM 186 C ARG A 12 2.928 -4.876 -16.469 1.00 72.32 C ATOM 187 O ARG A 12 3.431 -3.845 -16.911 1.00 42.24 O ATOM 188 CB ARG A 12 3.190 -6.040 -18.660 1.00 10.12 C ATOM 189 CG ARG A 12 4.234 -6.937 -19.328 1.00 73.11 C ATOM 190 CD ARG A 12 5.589 -6.232 -19.413 1.00 21.33 C ATOM 191 NE ARG A 12 6.091 -5.936 -18.052 1.00 64.25 N ATOM 192 CZ ARG A 12 6.655 -6.845 -17.245 1.00 74.43 C ATOM 193 NH1 ARG A 12 6.791 -8.113 -17.656 1.00 71.44 N ATOM 194 NH2 ARG A 12 7.082 -6.487 -16.027 1.00 13.42 N ATOM 0 H ARG A 12 2.587 -7.989 -16.193 1.00 40.24 H new ATOM 0 HA ARG A 12 4.181 -6.593 -16.838 1.00 10.41 H new ATOM 0 HB2 ARG A 12 2.200 -6.274 -19.051 1.00 10.12 H new ATOM 0 HB3 ARG A 12 3.391 -4.997 -18.905 1.00 10.12 H new ATOM 0 HG2 ARG A 12 4.337 -7.864 -18.763 1.00 73.11 H new ATOM 0 HG3 ARG A 12 3.898 -7.209 -20.329 1.00 73.11 H new ATOM 0 HD2 ARG A 12 6.303 -6.861 -19.944 1.00 21.33 H new ATOM 0 HD3 ARG A 12 5.493 -5.308 -19.983 1.00 21.33 H new ATOM 0 HE ARG A 12 6.002 -4.980 -17.707 1.00 64.25 H new ATOM 0 HH11 ARG A 12 6.465 -8.386 -18.583 1.00 71.44 H new ATOM 0 HH12 ARG A 12 7.220 -8.805 -17.042 1.00 71.44 H new ATOM 0 HH21 ARG A 12 6.978 -5.522 -15.713 1.00 13.42 H new ATOM 0 HH22 ARG A 12 7.511 -7.179 -15.413 1.00 13.42 H new ATOM 208 N VAL A 13 2.131 -4.929 -15.412 1.00 22.12 N ATOM 209 CA VAL A 13 1.785 -3.726 -14.675 1.00 1.42 C ATOM 210 C VAL A 13 1.023 -2.770 -15.595 1.00 62.35 C ATOM 211 O VAL A 13 1.388 -2.599 -16.758 1.00 22.44 O ATOM 212 CB VAL A 13 3.045 -3.099 -14.074 1.00 62.22 C ATOM 213 CG1 VAL A 13 2.846 -1.604 -13.819 1.00 50.11 C ATOM 214 CG2 VAL A 13 3.460 -3.824 -12.792 1.00 50.21 C ATOM 0 H VAL A 13 1.715 -5.786 -15.048 1.00 22.12 H new ATOM 0 HA VAL A 13 1.127 -3.967 -13.840 1.00 1.42 H new ATOM 0 HB VAL A 13 3.852 -3.210 -14.798 1.00 62.22 H new ATOM 0 HG11 VAL A 13 3.756 -1.183 -13.392 1.00 50.11 H new ATOM 0 HG12 VAL A 13 2.621 -1.101 -14.760 1.00 50.11 H new ATOM 0 HG13 VAL A 13 2.019 -1.460 -13.124 1.00 50.11 H new ATOM 0 HG21 VAL A 13 4.358 -3.359 -12.385 1.00 50.21 H new ATOM 0 HG22 VAL A 13 2.655 -3.759 -12.060 1.00 50.21 H new ATOM 0 HG23 VAL A 13 3.664 -4.871 -13.016 1.00 50.21 H new ATOM 224 N ARG A 14 -0.021 -2.173 -15.041 1.00 55.34 N ATOM 225 CA ARG A 14 -0.838 -1.239 -15.798 1.00 70.03 C ATOM 226 C ARG A 14 0.048 -0.330 -16.652 1.00 63.24 C ATOM 227 O ARG A 14 1.237 -0.179 -16.376 1.00 63.10 O ATOM 228 CB ARG A 14 -1.694 -0.377 -14.868 1.00 74.15 C ATOM 229 CG ARG A 14 -3.061 -0.089 -15.492 1.00 74.04 C ATOM 230 CD ARG A 14 -4.165 -0.121 -14.433 1.00 72.43 C ATOM 231 NE ARG A 14 -4.697 1.242 -14.215 1.00 12.30 N ATOM 232 CZ ARG A 14 -5.910 1.503 -13.709 1.00 52.31 C ATOM 233 NH1 ARG A 14 -6.724 0.496 -13.366 1.00 72.33 N ATOM 234 NH2 ARG A 14 -6.309 2.772 -13.546 1.00 13.20 N ATOM 0 H ARG A 14 -0.321 -2.317 -14.077 1.00 55.34 H new ATOM 0 HA ARG A 14 -1.496 -1.821 -16.443 1.00 70.03 H new ATOM 0 HB2 ARG A 14 -1.826 -0.886 -13.913 1.00 74.15 H new ATOM 0 HB3 ARG A 14 -1.180 0.561 -14.660 1.00 74.15 H new ATOM 0 HG2 ARG A 14 -3.045 0.887 -15.977 1.00 74.04 H new ATOM 0 HG3 ARG A 14 -3.274 -0.826 -16.267 1.00 74.04 H new ATOM 0 HD2 ARG A 14 -4.967 -0.787 -14.752 1.00 72.43 H new ATOM 0 HD3 ARG A 14 -3.772 -0.521 -13.498 1.00 72.43 H new ATOM 0 HE ARG A 14 -4.103 2.033 -14.466 1.00 12.30 H new ATOM 0 HH11 ARG A 14 -6.421 -0.470 -13.490 1.00 72.33 H new ATOM 0 HH12 ARG A 14 -7.647 0.695 -12.981 1.00 72.33 H new ATOM 0 HH21 ARG A 14 -5.689 3.539 -13.807 1.00 13.20 H new ATOM 0 HH22 ARG A 14 -7.232 2.971 -13.161 1.00 13.20 H new ATOM 248 N GLY A 15 -0.565 0.251 -17.673 1.00 3.20 N ATOM 249 CA GLY A 15 0.154 1.141 -18.569 1.00 52.02 C ATOM 250 C GLY A 15 0.690 0.380 -19.784 1.00 14.31 C ATOM 251 O GLY A 15 -0.061 0.070 -20.707 1.00 54.55 O ATOM 0 H GLY A 15 -1.551 0.123 -17.900 1.00 3.20 H new ATOM 0 HA2 GLY A 15 -0.507 1.942 -18.900 1.00 52.02 H new ATOM 0 HA3 GLY A 15 0.981 1.610 -18.035 1.00 52.02 H new ATOM 255 N ALA A 16 1.984 0.101 -19.743 1.00 41.45 N ATOM 256 CA ALA A 16 2.629 -0.617 -20.829 1.00 61.13 C ATOM 257 C ALA A 16 2.465 -2.122 -20.608 1.00 22.14 C ATOM 258 O ALA A 16 3.438 -2.872 -20.670 1.00 3.14 O ATOM 259 CB ALA A 16 4.098 -0.197 -20.918 1.00 73.40 C ATOM 0 H ALA A 16 2.603 0.359 -18.975 1.00 41.45 H new ATOM 0 HA ALA A 16 2.162 -0.371 -21.782 1.00 61.13 H new ATOM 0 HB1 ALA A 16 4.582 -0.736 -21.733 1.00 73.40 H new ATOM 0 HB2 ALA A 16 4.159 0.875 -21.105 1.00 73.40 H new ATOM 0 HB3 ALA A 16 4.601 -0.431 -19.980 1.00 73.40 H new ATOM 265 N ILE A 17 1.227 -2.519 -20.354 1.00 11.04 N ATOM 266 CA ILE A 17 0.923 -3.921 -20.122 1.00 40.03 C ATOM 267 C ILE A 17 1.236 -4.722 -21.388 1.00 54.30 C ATOM 268 O ILE A 17 2.245 -4.478 -22.048 1.00 14.32 O ATOM 269 CB ILE A 17 -0.517 -4.083 -19.632 1.00 32.21 C ATOM 270 CG1 ILE A 17 -1.514 -3.809 -20.759 1.00 54.24 C ATOM 271 CG2 ILE A 17 -0.781 -3.206 -18.407 1.00 13.52 C ATOM 272 CD1 ILE A 17 -2.200 -2.454 -20.568 1.00 22.33 C ATOM 0 H ILE A 17 0.422 -1.894 -20.304 1.00 11.04 H new ATOM 0 HA ILE A 17 1.552 -4.321 -19.327 1.00 40.03 H new ATOM 0 HB ILE A 17 -0.658 -5.119 -19.323 1.00 32.21 H new ATOM 0 HG12 ILE A 17 -0.997 -3.827 -21.719 1.00 54.24 H new ATOM 0 HG13 ILE A 17 -2.264 -4.600 -20.786 1.00 54.24 H new ATOM 0 HG21 ILE A 17 -1.812 -3.340 -18.079 1.00 13.52 H new ATOM 0 HG22 ILE A 17 -0.104 -3.492 -17.602 1.00 13.52 H new ATOM 0 HG23 ILE A 17 -0.616 -2.160 -18.666 1.00 13.52 H new ATOM 0 HD11 ILE A 17 -2.904 -2.284 -21.383 1.00 22.33 H new ATOM 0 HD12 ILE A 17 -2.736 -2.448 -19.619 1.00 22.33 H new ATOM 0 HD13 ILE A 17 -1.450 -1.663 -20.566 1.00 22.33 H new ATOM 284 N CYS A 18 0.351 -5.661 -21.689 1.00 23.32 N ATOM 285 CA CYS A 18 0.520 -6.499 -22.864 1.00 21.43 C ATOM 286 C CYS A 18 0.989 -5.615 -24.021 1.00 24.41 C ATOM 287 O CYS A 18 0.859 -4.393 -23.965 1.00 65.55 O ATOM 288 CB CYS A 18 -0.764 -7.256 -23.208 1.00 73.10 C ATOM 289 SG CYS A 18 -2.309 -6.321 -22.911 1.00 30.14 S ATOM 0 H CYS A 18 -0.485 -5.860 -21.140 1.00 23.32 H new ATOM 0 HA CYS A 18 1.271 -7.263 -22.664 1.00 21.43 H new ATOM 0 HB2 CYS A 18 -0.728 -7.546 -24.258 1.00 73.10 H new ATOM 0 HB3 CYS A 18 -0.794 -8.176 -22.624 1.00 73.10 H new ATOM 294 N HIS A 19 1.525 -6.268 -25.042 1.00 42.52 N ATOM 295 CA HIS A 19 2.014 -5.556 -26.211 1.00 5.02 C ATOM 296 C HIS A 19 0.976 -4.524 -26.655 1.00 3.41 C ATOM 297 O HIS A 19 -0.218 -4.814 -26.690 1.00 73.41 O ATOM 298 CB HIS A 19 2.391 -6.535 -27.325 1.00 3.15 C ATOM 299 CG HIS A 19 2.978 -5.875 -28.550 1.00 34.02 C ATOM 300 ND1 HIS A 19 2.386 -4.790 -29.173 1.00 33.22 N ATOM 301 CD2 HIS A 19 4.108 -6.157 -29.259 1.00 50.02 C ATOM 302 CE1 HIS A 19 3.134 -4.444 -30.210 1.00 11.12 C ATOM 303 NE2 HIS A 19 4.201 -5.292 -30.262 1.00 34.50 N ATOM 0 H HIS A 19 1.631 -7.282 -25.084 1.00 42.52 H new ATOM 0 HA HIS A 19 2.926 -5.016 -25.957 1.00 5.02 H new ATOM 0 HB2 HIS A 19 3.109 -7.256 -26.934 1.00 3.15 H new ATOM 0 HB3 HIS A 19 1.503 -7.096 -27.617 1.00 3.15 H new ATOM 0 HD1 HIS A 19 1.521 -4.334 -28.883 1.00 33.22 H new ATOM 0 HD2 HIS A 19 4.809 -6.950 -29.042 1.00 50.02 H new ATOM 0 HE1 HIS A 19 2.934 -3.633 -30.894 1.00 11.12 H new ATOM 312 N PRO A 20 1.483 -3.307 -26.992 1.00 21.34 N ATOM 313 CA PRO A 20 0.613 -2.230 -27.432 1.00 44.01 C ATOM 314 C PRO A 20 0.132 -2.465 -28.865 1.00 42.24 C ATOM 315 O PRO A 20 0.878 -2.977 -29.699 1.00 5.45 O ATOM 316 CB PRO A 20 1.446 -0.967 -27.284 1.00 51.14 C ATOM 317 CG PRO A 20 2.893 -1.427 -27.211 1.00 74.41 C ATOM 318 CD PRO A 20 2.892 -2.927 -26.962 1.00 44.11 C ATOM 0 HA PRO A 20 -0.301 -2.160 -26.843 1.00 44.01 H new ATOM 0 HB2 PRO A 20 1.292 -0.296 -28.129 1.00 51.14 H new ATOM 0 HB3 PRO A 20 1.165 -0.417 -26.386 1.00 51.14 H new ATOM 0 HG2 PRO A 20 3.415 -1.194 -28.139 1.00 74.41 H new ATOM 0 HG3 PRO A 20 3.419 -0.907 -26.410 1.00 74.41 H new ATOM 0 HD2 PRO A 20 3.461 -3.456 -27.727 1.00 44.11 H new ATOM 0 HD3 PRO A 20 3.347 -3.169 -26.002 1.00 44.11 H new ATOM 326 N VAL A 21 -1.112 -2.079 -29.109 1.00 21.44 N ATOM 327 CA VAL A 21 -1.701 -2.241 -30.427 1.00 34.43 C ATOM 328 C VAL A 21 -2.111 -3.703 -30.621 1.00 44.35 C ATOM 329 O VAL A 21 -3.273 -3.994 -30.898 1.00 13.12 O ATOM 330 CB VAL A 21 -0.730 -1.745 -31.499 1.00 42.42 C ATOM 331 CG1 VAL A 21 -1.456 -1.490 -32.821 1.00 52.04 C ATOM 332 CG2 VAL A 21 0.010 -0.491 -31.030 1.00 5.42 C ATOM 0 H VAL A 21 -1.728 -1.654 -28.416 1.00 21.44 H new ATOM 0 HA VAL A 21 -2.602 -1.635 -30.520 1.00 34.43 H new ATOM 0 HB VAL A 21 0.010 -2.527 -31.668 1.00 42.42 H new ATOM 0 HG11 VAL A 21 -0.742 -1.138 -33.566 1.00 52.04 H new ATOM 0 HG12 VAL A 21 -1.916 -2.415 -33.168 1.00 52.04 H new ATOM 0 HG13 VAL A 21 -2.228 -0.735 -32.673 1.00 52.04 H new ATOM 0 HG21 VAL A 21 0.694 -0.159 -31.811 1.00 5.42 H new ATOM 0 HG22 VAL A 21 -0.711 0.299 -30.819 1.00 5.42 H new ATOM 0 HG23 VAL A 21 0.574 -0.718 -30.126 1.00 5.42 H new ATOM 342 N PHE A 22 -1.132 -4.583 -30.470 1.00 33.13 N ATOM 343 CA PHE A 22 -1.376 -6.007 -30.625 1.00 71.15 C ATOM 344 C PHE A 22 -0.242 -6.828 -30.009 1.00 64.22 C ATOM 345 O PHE A 22 0.563 -6.303 -29.241 1.00 32.53 O ATOM 346 CB PHE A 22 -1.436 -6.289 -32.128 1.00 43.10 C ATOM 347 CG PHE A 22 -0.070 -6.550 -32.767 1.00 11.12 C ATOM 348 CD1 PHE A 22 1.049 -5.995 -32.229 1.00 43.25 C ATOM 349 CD2 PHE A 22 0.024 -7.337 -33.872 1.00 5.11 C ATOM 350 CE1 PHE A 22 2.317 -6.237 -32.822 1.00 74.04 C ATOM 351 CE2 PHE A 22 1.292 -7.579 -34.465 1.00 32.11 C ATOM 352 CZ PHE A 22 2.411 -7.024 -33.928 1.00 2.05 C ATOM 0 H PHE A 22 -0.169 -4.337 -30.242 1.00 33.13 H new ATOM 0 HA PHE A 22 -2.303 -6.283 -30.122 1.00 71.15 H new ATOM 0 HB2 PHE A 22 -2.077 -7.154 -32.300 1.00 43.10 H new ATOM 0 HB3 PHE A 22 -1.904 -5.441 -32.628 1.00 43.10 H new ATOM 0 HD1 PHE A 22 0.974 -5.370 -31.351 1.00 43.25 H new ATOM 0 HD2 PHE A 22 -0.865 -7.778 -34.299 1.00 5.11 H new ATOM 0 HE1 PHE A 22 3.206 -5.797 -32.395 1.00 74.04 H new ATOM 0 HE2 PHE A 22 1.367 -8.204 -35.343 1.00 32.11 H new ATOM 0 HZ PHE A 22 3.375 -7.208 -34.379 1.00 2.05 H new ATOM 362 N CYS A 23 -0.213 -8.103 -30.369 1.00 54.14 N ATOM 363 CA CYS A 23 0.809 -9.002 -29.861 1.00 41.35 C ATOM 364 C CYS A 23 1.363 -9.812 -31.035 1.00 53.23 C ATOM 365 O CYS A 23 0.602 -10.311 -31.863 1.00 43.34 O ATOM 366 CB CYS A 23 0.268 -9.904 -28.750 1.00 40.33 C ATOM 367 SG CYS A 23 1.546 -10.624 -27.656 1.00 12.52 S ATOM 0 H CYS A 23 -0.882 -8.535 -31.007 1.00 54.14 H new ATOM 0 HA CYS A 23 1.614 -8.423 -29.409 1.00 41.35 H new ATOM 0 HB2 CYS A 23 -0.429 -9.328 -28.141 1.00 40.33 H new ATOM 0 HB3 CYS A 23 -0.300 -10.715 -29.204 1.00 40.33 H new ATOM 372 N PRO A 24 2.718 -9.920 -31.070 1.00 71.44 N ATOM 373 CA PRO A 24 3.382 -10.661 -32.129 1.00 62.40 C ATOM 374 C PRO A 24 3.232 -12.170 -31.920 1.00 42.31 C ATOM 375 O PRO A 24 2.258 -12.623 -31.322 1.00 74.23 O ATOM 376 CB PRO A 24 4.829 -10.197 -32.086 1.00 52.24 C ATOM 377 CG PRO A 24 5.024 -9.567 -30.717 1.00 2.02 C ATOM 378 CD PRO A 24 3.650 -9.343 -30.107 1.00 3.23 C ATOM 0 HA PRO A 24 2.946 -10.474 -33.110 1.00 62.40 H new ATOM 0 HB2 PRO A 24 5.512 -11.034 -32.232 1.00 52.24 H new ATOM 0 HB3 PRO A 24 5.032 -9.478 -32.879 1.00 52.24 H new ATOM 0 HG2 PRO A 24 5.623 -10.217 -30.080 1.00 2.02 H new ATOM 0 HG3 PRO A 24 5.561 -8.623 -30.804 1.00 2.02 H new ATOM 0 HD2 PRO A 24 3.565 -9.828 -29.134 1.00 3.23 H new ATOM 0 HD3 PRO A 24 3.454 -8.282 -29.953 1.00 3.23 H new ATOM 386 N ARG A 25 4.212 -12.905 -32.424 1.00 43.02 N ATOM 387 CA ARG A 25 4.202 -14.353 -32.300 1.00 54.32 C ATOM 388 C ARG A 25 5.572 -14.857 -31.844 1.00 45.54 C ATOM 389 O ARG A 25 6.567 -14.141 -31.951 1.00 25.22 O ATOM 390 CB ARG A 25 3.838 -15.017 -33.630 1.00 2.32 C ATOM 391 CG ARG A 25 2.374 -15.460 -33.639 1.00 52.01 C ATOM 392 CD ARG A 25 2.194 -16.740 -34.457 1.00 33.51 C ATOM 393 NE ARG A 25 0.836 -16.779 -35.044 1.00 34.53 N ATOM 394 CZ ARG A 25 0.498 -17.522 -36.107 1.00 15.14 C ATOM 395 NH1 ARG A 25 1.416 -18.292 -36.706 1.00 3.51 N ATOM 396 NH2 ARG A 25 -0.759 -17.495 -36.571 1.00 14.25 N ATOM 0 H ARG A 25 5.019 -12.525 -32.919 1.00 43.02 H new ATOM 0 HA ARG A 25 3.449 -14.617 -31.557 1.00 54.32 H new ATOM 0 HB2 ARG A 25 4.016 -14.320 -34.449 1.00 2.32 H new ATOM 0 HB3 ARG A 25 4.484 -15.879 -33.799 1.00 2.32 H new ATOM 0 HG2 ARG A 25 2.034 -15.627 -32.617 1.00 52.01 H new ATOM 0 HG3 ARG A 25 1.753 -14.667 -34.056 1.00 52.01 H new ATOM 0 HD2 ARG A 25 2.942 -16.784 -35.248 1.00 33.51 H new ATOM 0 HD3 ARG A 25 2.350 -17.612 -33.822 1.00 33.51 H new ATOM 0 HE ARG A 25 0.112 -16.204 -34.613 1.00 34.53 H new ATOM 0 HH11 ARG A 25 2.373 -18.313 -36.353 1.00 3.51 H new ATOM 0 HH12 ARG A 25 1.158 -18.857 -37.515 1.00 3.51 H new ATOM 0 HH21 ARG A 25 -1.458 -16.909 -36.115 1.00 14.25 H new ATOM 0 HH22 ARG A 25 -1.016 -18.060 -37.380 1.00 14.25 H new ATOM 410 N ARG A 26 5.581 -16.084 -31.346 1.00 74.23 N ATOM 411 CA ARG A 26 6.813 -16.692 -30.874 1.00 0.02 C ATOM 412 C ARG A 26 7.291 -15.999 -29.596 1.00 41.35 C ATOM 413 O ARG A 26 8.255 -16.438 -28.971 1.00 42.33 O ATOM 414 CB ARG A 26 7.912 -16.605 -31.935 1.00 31.22 C ATOM 415 CG ARG A 26 8.313 -17.998 -32.424 1.00 21.42 C ATOM 416 CD ARG A 26 9.832 -18.111 -32.571 1.00 72.54 C ATOM 417 NE ARG A 26 10.469 -18.148 -31.236 1.00 53.51 N ATOM 418 CZ ARG A 26 11.775 -17.938 -31.021 1.00 33.52 C ATOM 419 NH1 ARG A 26 12.590 -17.677 -32.051 1.00 62.24 N ATOM 420 NH2 ARG A 26 12.265 -17.991 -29.775 1.00 2.32 N ATOM 0 H ARG A 26 4.754 -16.674 -31.259 1.00 74.23 H new ATOM 0 HA ARG A 26 6.607 -17.742 -30.667 1.00 0.02 H new ATOM 0 HB2 ARG A 26 7.563 -16.007 -32.777 1.00 31.22 H new ATOM 0 HB3 ARG A 26 8.783 -16.096 -31.521 1.00 31.22 H new ATOM 0 HG2 ARG A 26 7.955 -18.751 -31.722 1.00 21.42 H new ATOM 0 HG3 ARG A 26 7.835 -18.203 -33.382 1.00 21.42 H new ATOM 0 HD2 ARG A 26 10.085 -19.012 -33.129 1.00 72.54 H new ATOM 0 HD3 ARG A 26 10.214 -17.265 -33.142 1.00 72.54 H new ATOM 0 HE ARG A 26 9.877 -18.346 -30.429 1.00 53.51 H new ATOM 0 HH11 ARG A 26 12.217 -17.638 -32.999 1.00 62.24 H new ATOM 0 HH12 ARG A 26 13.584 -17.517 -31.887 1.00 62.24 H new ATOM 0 HH21 ARG A 26 11.644 -18.191 -28.991 1.00 2.32 H new ATOM 0 HH22 ARG A 26 13.259 -17.831 -29.611 1.00 2.32 H new ATOM 434 N TYR A 27 6.595 -14.927 -29.247 1.00 31.12 N ATOM 435 CA TYR A 27 6.936 -14.169 -28.055 1.00 43.22 C ATOM 436 C TYR A 27 6.968 -15.072 -26.821 1.00 24.32 C ATOM 437 O TYR A 27 7.934 -15.804 -26.608 1.00 0.24 O ATOM 438 CB TYR A 27 5.826 -13.130 -27.884 1.00 32.44 C ATOM 439 CG TYR A 27 4.433 -13.641 -28.257 1.00 60.44 C ATOM 440 CD1 TYR A 27 4.159 -14.993 -28.214 1.00 63.32 C ATOM 441 CD2 TYR A 27 3.450 -12.750 -28.638 1.00 21.22 C ATOM 442 CE1 TYR A 27 2.848 -15.474 -28.566 1.00 24.20 C ATOM 443 CE2 TYR A 27 2.139 -13.231 -28.990 1.00 22.14 C ATOM 444 CZ TYR A 27 1.903 -14.569 -28.936 1.00 60.44 C ATOM 445 OH TYR A 27 0.665 -15.024 -29.269 1.00 11.54 O ATOM 0 H TYR A 27 5.797 -14.565 -29.769 1.00 31.12 H new ATOM 0 HA TYR A 27 7.921 -13.715 -28.158 1.00 43.22 H new ATOM 0 HB2 TYR A 27 5.813 -12.794 -26.847 1.00 32.44 H new ATOM 0 HB3 TYR A 27 6.059 -12.260 -28.498 1.00 32.44 H new ATOM 0 HD1 TYR A 27 4.928 -15.690 -27.916 1.00 63.32 H new ATOM 0 HD2 TYR A 27 3.664 -11.692 -28.672 1.00 21.22 H new ATOM 0 HE1 TYR A 27 2.621 -16.529 -28.537 1.00 24.20 H new ATOM 0 HE2 TYR A 27 1.361 -12.545 -29.290 1.00 22.14 H new ATOM 0 HH TYR A 27 0.092 -14.267 -29.511 1.00 11.54 H new ATOM 455 N LYS A 28 5.901 -14.992 -26.040 1.00 41.20 N ATOM 456 CA LYS A 28 5.795 -15.793 -24.833 1.00 31.14 C ATOM 457 C LYS A 28 4.606 -15.303 -24.003 1.00 61.14 C ATOM 458 O LYS A 28 4.627 -14.191 -23.479 1.00 10.22 O ATOM 459 CB LYS A 28 7.121 -15.789 -24.069 1.00 34.42 C ATOM 460 CG LYS A 28 7.780 -17.170 -24.108 1.00 11.40 C ATOM 461 CD LYS A 28 9.276 -17.072 -23.802 1.00 12.41 C ATOM 462 CE LYS A 28 10.093 -16.967 -25.091 1.00 24.12 C ATOM 463 NZ LYS A 28 10.428 -15.555 -25.379 1.00 43.41 N ATOM 0 H LYS A 28 5.102 -14.384 -26.220 1.00 41.20 H new ATOM 0 HA LYS A 28 5.601 -16.836 -25.084 1.00 31.14 H new ATOM 0 HB2 LYS A 28 7.793 -15.049 -24.503 1.00 34.42 H new ATOM 0 HB3 LYS A 28 6.948 -15.494 -23.034 1.00 34.42 H new ATOM 0 HG2 LYS A 28 7.299 -17.827 -23.383 1.00 11.40 H new ATOM 0 HG3 LYS A 28 7.635 -17.619 -25.091 1.00 11.40 H new ATOM 0 HD2 LYS A 28 9.466 -16.201 -23.175 1.00 12.41 H new ATOM 0 HD3 LYS A 28 9.593 -17.948 -23.236 1.00 12.41 H new ATOM 0 HE2 LYS A 28 11.008 -17.552 -24.997 1.00 24.12 H new ATOM 0 HE3 LYS A 28 9.528 -17.390 -25.922 1.00 24.12 H new ATOM 0 HZ1 LYS A 28 11.297 -15.514 -25.948 1.00 43.41 H new ATOM 0 HZ2 LYS A 28 9.648 -15.114 -25.906 1.00 43.41 H new ATOM 0 HZ3 LYS A 28 10.575 -15.044 -24.485 1.00 43.41 H new ATOM 477 N GLN A 29 3.598 -16.158 -23.911 1.00 12.40 N ATOM 478 CA GLN A 29 2.402 -15.826 -23.155 1.00 4.45 C ATOM 479 C GLN A 29 2.749 -15.615 -21.679 1.00 61.42 C ATOM 480 O GLN A 29 3.349 -16.485 -21.049 1.00 3.30 O ATOM 481 CB GLN A 29 1.332 -16.907 -23.318 1.00 5.05 C ATOM 482 CG GLN A 29 -0.051 -16.370 -22.944 1.00 61.41 C ATOM 483 CD GLN A 29 -0.562 -17.021 -21.657 1.00 52.11 C ATOM 484 OE1 GLN A 29 0.065 -17.894 -21.080 1.00 45.24 O ATOM 485 NE2 GLN A 29 -1.734 -16.549 -21.241 1.00 3.53 N ATOM 0 H GLN A 29 3.585 -17.080 -24.347 1.00 12.40 H new ATOM 0 HA GLN A 29 1.993 -14.895 -23.549 1.00 4.45 H new ATOM 0 HB2 GLN A 29 1.322 -17.261 -24.349 1.00 5.05 H new ATOM 0 HB3 GLN A 29 1.576 -17.763 -22.689 1.00 5.05 H new ATOM 0 HG2 GLN A 29 -0.002 -15.289 -22.814 1.00 61.41 H new ATOM 0 HG3 GLN A 29 -0.752 -16.563 -23.756 1.00 61.41 H new ATOM 0 HE21 GLN A 29 -2.206 -15.817 -21.772 1.00 3.53 H new ATOM 0 HE22 GLN A 29 -2.160 -16.919 -20.391 1.00 3.53 H new ATOM 494 N ILE A 30 2.356 -14.456 -21.171 1.00 64.44 N ATOM 495 CA ILE A 30 2.618 -14.121 -19.782 1.00 2.00 C ATOM 496 C ILE A 30 1.452 -13.297 -19.232 1.00 43.34 C ATOM 497 O ILE A 30 1.586 -12.634 -18.205 1.00 11.11 O ATOM 498 CB ILE A 30 3.977 -13.432 -19.644 1.00 63.01 C ATOM 499 CG1 ILE A 30 5.080 -14.256 -20.312 1.00 21.00 C ATOM 500 CG2 ILE A 30 4.294 -13.133 -18.177 1.00 50.24 C ATOM 501 CD1 ILE A 30 5.330 -15.558 -19.549 1.00 32.41 C ATOM 0 H ILE A 30 1.858 -13.737 -21.697 1.00 64.44 H new ATOM 0 HA ILE A 30 2.683 -15.026 -19.178 1.00 2.00 H new ATOM 0 HB ILE A 30 3.929 -12.476 -20.165 1.00 63.01 H new ATOM 0 HG12 ILE A 30 4.798 -14.481 -21.341 1.00 21.00 H new ATOM 0 HG13 ILE A 30 6.000 -13.673 -20.354 1.00 21.00 H new ATOM 0 HG21 ILE A 30 5.265 -12.643 -18.107 1.00 50.24 H new ATOM 0 HG22 ILE A 30 3.527 -12.477 -17.765 1.00 50.24 H new ATOM 0 HG23 ILE A 30 4.316 -14.065 -17.612 1.00 50.24 H new ATOM 0 HD11 ILE A 30 6.118 -16.125 -20.045 1.00 32.41 H new ATOM 0 HD12 ILE A 30 5.635 -15.329 -18.528 1.00 32.41 H new ATOM 0 HD13 ILE A 30 4.415 -16.150 -19.530 1.00 32.41 H new ATOM 513 N GLY A 31 0.335 -13.365 -19.941 1.00 41.15 N ATOM 514 CA GLY A 31 -0.853 -12.633 -19.538 1.00 35.14 C ATOM 515 C GLY A 31 -1.750 -12.337 -20.741 1.00 53.33 C ATOM 516 O GLY A 31 -1.414 -12.686 -21.872 1.00 22.14 O ATOM 0 H GLY A 31 0.228 -13.916 -20.793 1.00 41.15 H new ATOM 0 HA2 GLY A 31 -1.408 -13.212 -18.800 1.00 35.14 H new ATOM 0 HA3 GLY A 31 -0.563 -11.699 -19.058 1.00 35.14 H new ATOM 520 N THR A 32 -2.874 -11.695 -20.458 1.00 34.45 N ATOM 521 CA THR A 32 -3.822 -11.348 -21.503 1.00 11.02 C ATOM 522 C THR A 32 -4.699 -10.176 -21.059 1.00 53.40 C ATOM 523 O THR A 32 -5.501 -10.310 -20.136 1.00 72.21 O ATOM 524 CB THR A 32 -4.620 -12.605 -21.854 1.00 71.12 C ATOM 525 OG1 THR A 32 -4.579 -13.387 -20.663 1.00 51.44 O ATOM 526 CG2 THR A 32 -3.913 -13.475 -22.896 1.00 34.35 C ATOM 0 H THR A 32 -3.150 -11.406 -19.519 1.00 34.45 H new ATOM 0 HA THR A 32 -3.311 -11.008 -22.404 1.00 11.02 H new ATOM 0 HB THR A 32 -5.603 -12.318 -22.227 1.00 71.12 H new ATOM 0 HG1 THR A 32 -5.075 -14.221 -20.802 1.00 51.44 H new ATOM 0 HG21 THR A 32 -4.521 -14.354 -23.109 1.00 34.35 H new ATOM 0 HG22 THR A 32 -3.770 -12.902 -23.812 1.00 34.35 H new ATOM 0 HG23 THR A 32 -2.944 -13.790 -22.510 1.00 34.35 H new ATOM 534 N CYS A 33 -4.517 -9.052 -21.737 1.00 73.12 N ATOM 535 CA CYS A 33 -5.282 -7.857 -21.425 1.00 11.14 C ATOM 536 C CYS A 33 -5.999 -7.399 -22.696 1.00 41.12 C ATOM 537 O CYS A 33 -5.819 -7.988 -23.761 1.00 32.32 O ATOM 538 CB CYS A 33 -4.396 -6.755 -20.841 1.00 2.14 C ATOM 539 SG CYS A 33 -2.602 -7.114 -20.876 1.00 3.41 S ATOM 0 H CYS A 33 -3.850 -8.944 -22.502 1.00 73.12 H new ATOM 0 HA CYS A 33 -6.020 -8.085 -20.656 1.00 11.14 H new ATOM 0 HB2 CYS A 33 -4.578 -5.832 -21.391 1.00 2.14 H new ATOM 0 HB3 CYS A 33 -4.696 -6.576 -19.809 1.00 2.14 H new ATOM 544 N GLY A 34 -6.796 -6.352 -22.543 1.00 53.14 N ATOM 545 CA GLY A 34 -7.541 -5.808 -23.666 1.00 71.24 C ATOM 546 C GLY A 34 -8.096 -6.927 -24.550 1.00 20.42 C ATOM 547 O GLY A 34 -8.548 -7.954 -24.046 1.00 30.40 O ATOM 0 H GLY A 34 -6.942 -5.866 -21.658 1.00 53.14 H new ATOM 0 HA2 GLY A 34 -8.360 -5.190 -23.298 1.00 71.24 H new ATOM 0 HA3 GLY A 34 -6.893 -5.160 -24.257 1.00 71.24 H new ATOM 551 N LEU A 35 -8.043 -6.691 -25.852 1.00 54.33 N ATOM 552 CA LEU A 35 -8.535 -7.666 -26.811 1.00 12.04 C ATOM 553 C LEU A 35 -7.624 -8.895 -26.795 1.00 2.25 C ATOM 554 O LEU A 35 -6.616 -8.916 -26.089 1.00 54.31 O ATOM 555 CB LEU A 35 -8.685 -7.030 -28.194 1.00 11.51 C ATOM 556 CG LEU A 35 -10.105 -6.989 -28.763 1.00 43.42 C ATOM 557 CD1 LEU A 35 -10.790 -5.662 -28.431 1.00 54.13 C ATOM 558 CD2 LEU A 35 -10.101 -7.272 -30.267 1.00 2.52 C ATOM 0 H LEU A 35 -7.667 -5.838 -26.266 1.00 54.33 H new ATOM 0 HA LEU A 35 -9.533 -8.004 -26.532 1.00 12.04 H new ATOM 0 HB2 LEU A 35 -8.305 -6.010 -28.146 1.00 11.51 H new ATOM 0 HB3 LEU A 35 -8.050 -7.574 -28.893 1.00 11.51 H new ATOM 0 HG LEU A 35 -10.687 -7.779 -28.288 1.00 43.42 H new ATOM 0 HD11 LEU A 35 -11.798 -5.659 -28.847 1.00 54.13 H new ATOM 0 HD12 LEU A 35 -10.843 -5.541 -27.349 1.00 54.13 H new ATOM 0 HD13 LEU A 35 -10.218 -4.840 -28.860 1.00 54.13 H new ATOM 0 HD21 LEU A 35 -11.122 -7.237 -30.647 1.00 2.52 H new ATOM 0 HD22 LEU A 35 -9.498 -6.521 -30.777 1.00 2.52 H new ATOM 0 HD23 LEU A 35 -9.680 -8.260 -30.450 1.00 2.52 H new ATOM 570 N PRO A 36 -8.021 -9.915 -27.601 1.00 65.23 N ATOM 571 CA PRO A 36 -7.251 -11.145 -27.686 1.00 42.33 C ATOM 572 C PRO A 36 -5.979 -10.940 -28.513 1.00 15.34 C ATOM 573 O PRO A 36 -5.213 -11.879 -28.722 1.00 2.51 O ATOM 574 CB PRO A 36 -8.200 -12.161 -28.299 1.00 70.50 C ATOM 575 CG PRO A 36 -9.305 -11.354 -28.960 1.00 72.35 C ATOM 576 CD PRO A 36 -9.208 -9.926 -28.451 1.00 1.42 C ATOM 0 HA PRO A 36 -6.896 -11.487 -26.714 1.00 42.33 H new ATOM 0 HB2 PRO A 36 -7.684 -12.787 -29.027 1.00 70.50 H new ATOM 0 HB3 PRO A 36 -8.605 -12.827 -27.537 1.00 70.50 H new ATOM 0 HG2 PRO A 36 -9.200 -11.380 -30.045 1.00 72.35 H new ATOM 0 HG3 PRO A 36 -10.281 -11.778 -28.724 1.00 72.35 H new ATOM 0 HD2 PRO A 36 -9.112 -9.218 -29.274 1.00 1.42 H new ATOM 0 HD3 PRO A 36 -10.099 -9.644 -27.890 1.00 1.42 H new ATOM 584 N GLY A 37 -5.795 -9.706 -28.960 1.00 31.23 N ATOM 585 CA GLY A 37 -4.630 -9.366 -29.758 1.00 42.02 C ATOM 586 C GLY A 37 -3.586 -8.628 -28.918 1.00 3.11 C ATOM 587 O GLY A 37 -2.505 -8.303 -29.409 1.00 35.35 O ATOM 0 H GLY A 37 -6.433 -8.930 -28.784 1.00 31.23 H new ATOM 0 HA2 GLY A 37 -4.192 -10.274 -30.174 1.00 42.02 H new ATOM 0 HA3 GLY A 37 -4.931 -8.743 -30.600 1.00 42.02 H new ATOM 591 N THR A 38 -3.945 -8.384 -27.666 1.00 61.31 N ATOM 592 CA THR A 38 -3.053 -7.691 -26.753 1.00 44.50 C ATOM 593 C THR A 38 -2.815 -8.532 -25.498 1.00 24.03 C ATOM 594 O THR A 38 -3.523 -8.384 -24.503 1.00 2.40 O ATOM 595 CB THR A 38 -3.654 -6.315 -26.458 1.00 33.24 C ATOM 596 OG1 THR A 38 -3.908 -5.763 -27.747 1.00 4.05 O ATOM 597 CG2 THR A 38 -2.640 -5.354 -25.833 1.00 74.32 C ATOM 0 H THR A 38 -4.842 -8.654 -27.263 1.00 61.31 H new ATOM 0 HA THR A 38 -2.069 -7.543 -27.198 1.00 44.50 H new ATOM 0 HB THR A 38 -4.507 -6.428 -25.788 1.00 33.24 H new ATOM 0 HG1 THR A 38 -4.300 -4.870 -27.649 1.00 4.05 H new ATOM 0 HG21 THR A 38 -3.118 -4.393 -25.644 1.00 74.32 H new ATOM 0 HG22 THR A 38 -2.276 -5.769 -24.893 1.00 74.32 H new ATOM 0 HG23 THR A 38 -1.802 -5.214 -26.516 1.00 74.32 H new ATOM 605 N LYS A 39 -1.815 -9.397 -25.585 1.00 20.22 N ATOM 606 CA LYS A 39 -1.475 -10.263 -24.468 1.00 43.43 C ATOM 607 C LYS A 39 -0.067 -9.922 -23.975 1.00 51.30 C ATOM 608 O LYS A 39 0.676 -9.211 -24.650 1.00 12.41 O ATOM 609 CB LYS A 39 -1.651 -11.732 -24.856 1.00 73.11 C ATOM 610 CG LYS A 39 -0.560 -12.177 -25.832 1.00 3.33 C ATOM 611 CD LYS A 39 0.789 -12.311 -25.122 1.00 12.24 C ATOM 612 CE LYS A 39 1.594 -13.482 -25.690 1.00 15.44 C ATOM 613 NZ LYS A 39 0.767 -14.709 -25.726 1.00 42.15 N ATOM 0 H LYS A 39 -1.229 -9.517 -26.411 1.00 20.22 H new ATOM 0 HA LYS A 39 -2.156 -10.094 -23.634 1.00 43.43 H new ATOM 0 HB2 LYS A 39 -1.619 -12.354 -23.962 1.00 73.11 H new ATOM 0 HB3 LYS A 39 -2.631 -11.877 -25.310 1.00 73.11 H new ATOM 0 HG2 LYS A 39 -0.835 -13.132 -26.280 1.00 3.33 H new ATOM 0 HG3 LYS A 39 -0.477 -11.455 -26.645 1.00 3.33 H new ATOM 0 HD2 LYS A 39 1.356 -11.387 -25.234 1.00 12.24 H new ATOM 0 HD3 LYS A 39 0.629 -12.459 -24.054 1.00 12.24 H new ATOM 0 HE2 LYS A 39 1.940 -13.240 -26.695 1.00 15.44 H new ATOM 0 HE3 LYS A 39 2.481 -13.652 -25.080 1.00 15.44 H new ATOM 0 HZ1 LYS A 39 1.376 -15.542 -25.594 1.00 42.15 H new ATOM 0 HZ2 LYS A 39 0.059 -14.673 -24.965 1.00 42.15 H new ATOM 0 HZ3 LYS A 39 0.284 -14.775 -26.645 1.00 42.15 H new ATOM 627 N CYS A 40 0.257 -10.445 -22.802 1.00 1.02 N ATOM 628 CA CYS A 40 1.562 -10.205 -22.210 1.00 44.03 C ATOM 629 C CYS A 40 2.585 -11.088 -22.928 1.00 72.20 C ATOM 630 O CYS A 40 2.740 -12.262 -22.594 1.00 0.34 O ATOM 631 CB CYS A 40 1.554 -10.453 -20.701 1.00 34.44 C ATOM 632 SG CYS A 40 2.129 -9.042 -19.687 1.00 73.33 S ATOM 0 H CYS A 40 -0.362 -11.034 -22.245 1.00 1.02 H new ATOM 0 HA CYS A 40 1.834 -9.157 -22.338 1.00 44.03 H new ATOM 0 HB2 CYS A 40 0.540 -10.713 -20.395 1.00 34.44 H new ATOM 0 HB3 CYS A 40 2.183 -11.317 -20.486 1.00 34.44 H new ATOM 637 N CYS A 41 3.256 -10.490 -23.901 1.00 71.45 N ATOM 638 CA CYS A 41 4.259 -11.208 -24.669 1.00 61.14 C ATOM 639 C CYS A 41 5.633 -10.634 -24.320 1.00 4.41 C ATOM 640 O CYS A 41 5.783 -9.423 -24.165 1.00 13.40 O ATOM 641 CB CYS A 41 3.977 -11.140 -26.172 1.00 23.03 C ATOM 642 SG CYS A 41 2.844 -9.796 -26.680 1.00 2.23 S ATOM 0 H CYS A 41 3.125 -9.516 -24.175 1.00 71.45 H new ATOM 0 HA CYS A 41 4.231 -12.266 -24.408 1.00 61.14 H new ATOM 0 HB2 CYS A 41 4.923 -11.018 -26.700 1.00 23.03 H new ATOM 0 HB3 CYS A 41 3.555 -12.093 -26.492 1.00 23.03 H new ATOM 647 N LYS A 42 6.602 -11.530 -24.206 1.00 5.11 N ATOM 648 CA LYS A 42 7.959 -11.127 -23.878 1.00 24.24 C ATOM 649 C LYS A 42 8.651 -10.605 -25.138 1.00 51.44 C ATOM 650 O LYS A 42 8.492 -11.172 -26.218 1.00 51.33 O ATOM 651 CB LYS A 42 8.709 -12.274 -23.196 1.00 15.12 C ATOM 652 CG LYS A 42 9.499 -11.770 -21.987 1.00 24.02 C ATOM 653 CD LYS A 42 8.712 -11.978 -20.691 1.00 42.24 C ATOM 654 CE LYS A 42 9.632 -12.441 -19.559 1.00 54.44 C ATOM 655 NZ LYS A 42 9.315 -13.833 -19.171 1.00 33.12 N ATOM 0 H LYS A 42 6.474 -12.534 -24.335 1.00 5.11 H new ATOM 0 HA LYS A 42 7.949 -10.309 -23.157 1.00 24.24 H new ATOM 0 HB2 LYS A 42 8.000 -13.039 -22.879 1.00 15.12 H new ATOM 0 HB3 LYS A 42 9.387 -12.744 -23.908 1.00 15.12 H new ATOM 0 HG2 LYS A 42 10.452 -12.296 -21.926 1.00 24.02 H new ATOM 0 HG3 LYS A 42 9.726 -10.711 -22.112 1.00 24.02 H new ATOM 0 HD2 LYS A 42 8.220 -11.048 -20.407 1.00 42.24 H new ATOM 0 HD3 LYS A 42 7.928 -12.717 -20.852 1.00 42.24 H new ATOM 0 HE2 LYS A 42 10.672 -12.374 -19.877 1.00 54.44 H new ATOM 0 HE3 LYS A 42 9.519 -11.782 -18.698 1.00 54.44 H new ATOM 0 HZ1 LYS A 42 9.948 -14.132 -18.402 1.00 33.12 H new ATOM 0 HZ2 LYS A 42 8.328 -13.887 -18.848 1.00 33.12 H new ATOM 0 HZ3 LYS A 42 9.446 -14.460 -19.990 1.00 33.12 H new ATOM 669 N LYS A 43 9.404 -9.529 -24.959 1.00 72.23 N ATOM 670 CA LYS A 43 10.120 -8.924 -26.069 1.00 41.31 C ATOM 671 C LYS A 43 10.692 -7.575 -25.627 1.00 33.34 C ATOM 672 O LYS A 43 11.900 -7.356 -25.697 1.00 51.22 O ATOM 673 CB LYS A 43 9.220 -8.835 -27.303 1.00 50.01 C ATOM 674 CG LYS A 43 9.644 -9.851 -28.366 1.00 5.14 C ATOM 675 CD LYS A 43 10.622 -9.225 -29.362 1.00 63.55 C ATOM 676 CE LYS A 43 10.308 -9.671 -30.792 1.00 21.41 C ATOM 677 NZ LYS A 43 11.520 -9.593 -31.638 1.00 2.05 N ATOM 0 H LYS A 43 9.534 -9.061 -24.062 1.00 72.23 H new ATOM 0 HA LYS A 43 10.964 -9.548 -26.363 1.00 41.31 H new ATOM 0 HB2 LYS A 43 8.184 -9.015 -27.016 1.00 50.01 H new ATOM 0 HB3 LYS A 43 9.265 -7.828 -27.719 1.00 50.01 H new ATOM 0 HG2 LYS A 43 10.109 -10.712 -27.886 1.00 5.14 H new ATOM 0 HG3 LYS A 43 8.765 -10.217 -28.896 1.00 5.14 H new ATOM 0 HD2 LYS A 43 10.568 -8.138 -29.296 1.00 63.55 H new ATOM 0 HD3 LYS A 43 11.642 -9.510 -29.104 1.00 63.55 H new ATOM 0 HE2 LYS A 43 9.927 -10.692 -30.785 1.00 21.41 H new ATOM 0 HE3 LYS A 43 9.523 -9.041 -31.212 1.00 21.41 H new ATOM 0 HZ1 LYS A 43 11.289 -9.899 -32.605 1.00 2.05 H new ATOM 0 HZ2 LYS A 43 11.866 -8.613 -31.659 1.00 2.05 H new ATOM 0 HZ3 LYS A 43 12.258 -10.212 -31.246 1.00 2.05 H new ATOM 691 N PRO A 44 9.772 -6.684 -25.168 1.00 45.01 N ATOM 692 CA PRO A 44 10.173 -5.363 -24.714 1.00 55.01 C ATOM 693 C PRO A 44 10.840 -5.434 -23.339 1.00 60.52 C ATOM 694 O PRO A 44 11.383 -6.472 -22.962 1.00 50.31 O ATOM 695 CB PRO A 44 8.892 -4.544 -24.711 1.00 43.40 C ATOM 696 CG PRO A 44 7.753 -5.550 -24.714 1.00 63.15 C ATOM 697 CD PRO A 44 8.333 -6.909 -25.070 1.00 63.31 C ATOM 0 HA PRO A 44 10.922 -4.905 -25.360 1.00 55.01 H new ATOM 0 HB2 PRO A 44 8.842 -3.901 -23.833 1.00 43.40 H new ATOM 0 HB3 PRO A 44 8.842 -3.895 -25.585 1.00 43.40 H new ATOM 0 HG2 PRO A 44 7.272 -5.585 -23.737 1.00 63.15 H new ATOM 0 HG3 PRO A 44 6.989 -5.260 -25.436 1.00 63.15 H new ATOM 0 HD2 PRO A 44 8.099 -7.651 -24.307 1.00 63.31 H new ATOM 0 HD3 PRO A 44 7.925 -7.279 -26.011 1.00 63.31 H new TER 705 PRO A 44