USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 9 THR OG1 : rot -140:sc= -0.0465 USER MOD Set 1.2: A 23 HIS : no HD1:sc= -1.03 K(o=-1.1,f=-6!) USER MOD Single : A 1 LYS N :NH3+ -178:sc= 1.32 (180deg=1.11) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.218 X(o=-0.22,f=-0.49) USER MOD Single : A 8 ASN : amide:sc= 1.22 K(o=1.2,f=-0.0037) USER MOD Single : A 10 TYR OH : rot -147:sc= 0.023 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0121 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.298 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 152:sc= 0.252! (180deg=-1.31!) USER MOD Single : A 26 ASN : amide:sc= 0.545 K(o=0.54,f=-0.25) USER MOD Single : A 27 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0552) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 32 SER OG : rot -130:sc= 0.39 USER MOD Single : A 44 THR OG1 : rot -66:sc= 1.2 USER MOD Single : A 46 ASN : amide:sc=-0.00633 X(o=-0.0063,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.501 9.339 13.847 1.00 0.00 N ATOM 2 CA LYS A 1 1.374 9.733 12.441 1.00 0.00 C ATOM 3 C LYS A 1 1.221 8.527 11.577 1.00 0.00 C ATOM 4 O LYS A 1 0.984 7.428 12.065 1.00 0.00 O ATOM 5 CB LYS A 1 2.585 10.551 11.958 1.00 0.00 C ATOM 6 CG LYS A 1 3.943 9.875 12.123 1.00 0.00 C ATOM 7 CD LYS A 1 5.033 10.582 11.316 1.00 0.00 C ATOM 8 CE LYS A 1 5.215 12.031 11.731 1.00 0.00 C ATOM 9 NZ LYS A 1 6.220 12.716 10.903 1.00 0.00 N ATOM 0 H1 LYS A 1 1.573 10.190 14.441 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.665 8.789 14.130 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.355 8.759 13.969 1.00 0.00 H new ATOM 0 HA LYS A 1 0.487 10.361 12.365 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.443 10.789 10.904 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.601 11.497 12.499 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.219 9.867 13.177 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.872 8.835 11.804 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.976 10.050 11.441 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.781 10.540 10.256 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.262 12.554 11.652 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.516 12.074 12.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.315 13.703 11.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.136 12.233 10.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.920 12.698 9.907 1.00 0.00 H new ATOM 25 N THR A 2 1.329 8.733 10.312 1.00 0.00 N ATOM 26 CA THR A 2 1.267 7.686 9.363 1.00 0.00 C ATOM 27 C THR A 2 2.617 7.513 8.686 1.00 0.00 C ATOM 28 O THR A 2 3.295 8.486 8.346 1.00 0.00 O ATOM 29 CB THR A 2 0.171 7.950 8.315 1.00 0.00 C ATOM 30 OG1 THR A 2 0.329 9.274 7.770 1.00 0.00 O ATOM 31 CG2 THR A 2 -1.219 7.811 8.929 1.00 0.00 C ATOM 0 H THR A 2 1.466 9.657 9.902 1.00 0.00 H new ATOM 0 HA THR A 2 1.013 6.765 9.888 1.00 0.00 H new ATOM 0 HB THR A 2 0.271 7.210 7.521 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.369 9.438 7.102 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.974 8.003 8.167 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.345 6.801 9.319 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.332 8.530 9.740 1.00 0.00 H new ATOM 39 N CYS A 3 3.014 6.306 8.562 1.00 0.00 N ATOM 40 CA CYS A 3 4.220 5.932 7.895 1.00 0.00 C ATOM 41 C CYS A 3 3.789 5.079 6.719 1.00 0.00 C ATOM 42 O CYS A 3 2.783 4.366 6.826 1.00 0.00 O ATOM 43 CB CYS A 3 5.140 5.161 8.861 1.00 0.00 C ATOM 44 SG CYS A 3 5.801 6.145 10.277 1.00 0.00 S ATOM 0 H CYS A 3 2.494 5.511 8.934 1.00 0.00 H new ATOM 0 HA CYS A 3 4.792 6.794 7.553 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.589 4.309 9.258 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.981 4.761 8.294 1.00 0.00 H new ATOM 49 N GLU A 4 4.470 5.156 5.607 1.00 0.00 N ATOM 50 CA GLU A 4 3.991 4.491 4.429 1.00 0.00 C ATOM 51 C GLU A 4 5.134 3.827 3.693 1.00 0.00 C ATOM 52 O GLU A 4 6.183 4.444 3.468 1.00 0.00 O ATOM 53 CB GLU A 4 3.307 5.534 3.572 1.00 0.00 C ATOM 54 CG GLU A 4 2.451 5.023 2.460 1.00 0.00 C ATOM 55 CD GLU A 4 1.549 6.107 1.955 1.00 0.00 C ATOM 56 OE1 GLU A 4 0.455 6.285 2.533 1.00 0.00 O ATOM 57 OE2 GLU A 4 1.927 6.848 1.023 1.00 0.00 O ATOM 0 H GLU A 4 5.346 5.666 5.494 1.00 0.00 H new ATOM 0 HA GLU A 4 3.285 3.701 4.686 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.690 6.157 4.220 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.073 6.180 3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.079 4.656 1.648 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.856 4.179 2.809 1.00 0.00 H new ATOM 64 N ASN A 5 4.933 2.594 3.312 1.00 0.00 N ATOM 65 CA ASN A 5 5.952 1.814 2.639 1.00 0.00 C ATOM 66 C ASN A 5 5.259 0.927 1.643 1.00 0.00 C ATOM 67 O ASN A 5 4.053 0.771 1.703 1.00 0.00 O ATOM 68 CB ASN A 5 6.745 0.982 3.662 1.00 0.00 C ATOM 69 CG ASN A 5 8.054 0.420 3.124 1.00 0.00 C ATOM 70 OD1 ASN A 5 8.095 -0.679 2.578 1.00 0.00 O ATOM 71 ND2 ASN A 5 9.126 1.147 3.297 1.00 0.00 N ATOM 0 H ASN A 5 4.056 2.095 3.458 1.00 0.00 H new ATOM 0 HA ASN A 5 6.663 2.463 2.128 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.959 1.603 4.532 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.121 0.157 4.005 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.031 0.805 2.974 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.057 2.056 3.755 1.00 0.00 H new ATOM 78 N LEU A 6 6.008 0.369 0.749 1.00 0.00 N ATOM 79 CA LEU A 6 5.506 -0.427 -0.313 1.00 0.00 C ATOM 80 C LEU A 6 4.870 -1.711 0.179 1.00 0.00 C ATOM 81 O LEU A 6 5.316 -2.301 1.171 1.00 0.00 O ATOM 82 CB LEU A 6 6.652 -0.776 -1.206 1.00 0.00 C ATOM 83 CG LEU A 6 7.177 0.288 -2.156 1.00 0.00 C ATOM 84 CD1 LEU A 6 8.397 -0.238 -2.887 1.00 0.00 C ATOM 85 CD2 LEU A 6 6.112 0.658 -3.160 1.00 0.00 C ATOM 0 H LEU A 6 7.024 0.461 0.742 1.00 0.00 H new ATOM 0 HA LEU A 6 4.737 0.143 -0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.481 -1.095 -0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.357 -1.638 -1.804 1.00 0.00 H new ATOM 0 HG LEU A 6 7.449 1.173 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.771 0.527 -3.567 1.00 0.00 H new ATOM 0 HD12 LEU A 6 9.173 -0.492 -2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.125 -1.128 -3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.498 1.421 -3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.830 -0.225 -3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.238 1.046 -2.637 1.00 0.00 H new ATOM 97 N ALA A 7 3.840 -2.133 -0.511 1.00 0.00 N ATOM 98 CA ALA A 7 3.213 -3.392 -0.243 1.00 0.00 C ATOM 99 C ALA A 7 4.181 -4.494 -0.627 1.00 0.00 C ATOM 100 O ALA A 7 4.668 -4.536 -1.772 1.00 0.00 O ATOM 101 CB ALA A 7 1.940 -3.507 -1.034 1.00 0.00 C ATOM 0 H ALA A 7 3.416 -1.608 -1.275 1.00 0.00 H new ATOM 0 HA ALA A 7 2.962 -3.475 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.468 -4.467 -0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.263 -2.701 -0.753 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.165 -3.437 -2.098 1.00 0.00 H new ATOM 107 N ASN A 8 4.431 -5.381 0.296 1.00 0.00 N ATOM 108 CA ASN A 8 5.455 -6.395 0.143 1.00 0.00 C ATOM 109 C ASN A 8 5.010 -7.467 -0.789 1.00 0.00 C ATOM 110 O ASN A 8 5.744 -7.859 -1.698 1.00 0.00 O ATOM 111 CB ASN A 8 5.829 -7.032 1.491 1.00 0.00 C ATOM 112 CG ASN A 8 6.337 -6.034 2.498 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.539 -5.741 2.556 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.442 -5.509 3.301 1.00 0.00 N ATOM 0 H ASN A 8 3.931 -5.427 1.184 1.00 0.00 H new ATOM 0 HA ASN A 8 6.332 -5.895 -0.267 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.956 -7.539 1.901 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.592 -7.793 1.327 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.726 -4.831 4.008 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.462 -5.779 3.218 1.00 0.00 H new ATOM 121 N THR A 9 3.802 -7.908 -0.607 1.00 0.00 N ATOM 122 CA THR A 9 3.288 -9.011 -1.361 1.00 0.00 C ATOM 123 C THR A 9 2.480 -8.579 -2.576 1.00 0.00 C ATOM 124 O THR A 9 1.735 -9.366 -3.151 1.00 0.00 O ATOM 125 CB THR A 9 2.485 -9.944 -0.450 1.00 0.00 C ATOM 126 OG1 THR A 9 1.673 -9.164 0.455 1.00 0.00 O ATOM 127 CG2 THR A 9 3.412 -10.828 0.345 1.00 0.00 C ATOM 0 H THR A 9 3.146 -7.514 0.067 1.00 0.00 H new ATOM 0 HA THR A 9 4.143 -9.558 -1.758 1.00 0.00 H new ATOM 0 HB THR A 9 1.844 -10.569 -1.071 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.680 -9.580 1.342 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.826 -11.485 0.988 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.014 -11.429 -0.336 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.067 -10.210 0.959 1.00 0.00 H new ATOM 135 N TYR A 10 2.638 -7.341 -2.977 1.00 0.00 N ATOM 136 CA TYR A 10 1.966 -6.858 -4.158 1.00 0.00 C ATOM 137 C TYR A 10 2.979 -6.782 -5.277 1.00 0.00 C ATOM 138 O TYR A 10 3.799 -5.847 -5.340 1.00 0.00 O ATOM 139 CB TYR A 10 1.297 -5.496 -3.918 1.00 0.00 C ATOM 140 CG TYR A 10 0.443 -4.995 -5.075 1.00 0.00 C ATOM 141 CD1 TYR A 10 -0.899 -5.345 -5.174 1.00 0.00 C ATOM 142 CD2 TYR A 10 0.975 -4.172 -6.059 1.00 0.00 C ATOM 143 CE1 TYR A 10 -1.680 -4.891 -6.222 1.00 0.00 C ATOM 144 CE2 TYR A 10 0.200 -3.715 -7.105 1.00 0.00 C ATOM 145 CZ TYR A 10 -1.124 -4.076 -7.182 1.00 0.00 C ATOM 146 OH TYR A 10 -1.894 -3.622 -8.231 1.00 0.00 O ATOM 0 H TYR A 10 3.224 -6.652 -2.505 1.00 0.00 H new ATOM 0 HA TYR A 10 1.165 -7.546 -4.426 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.673 -5.565 -3.027 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.071 -4.758 -3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.339 -5.982 -4.421 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.015 -3.884 -6.004 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.720 -5.174 -6.287 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.632 -3.076 -7.861 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.338 -3.540 -9.034 1.00 0.00 H new ATOM 156 N ARG A 11 2.970 -7.783 -6.101 1.00 0.00 N ATOM 157 CA ARG A 11 3.885 -7.864 -7.201 1.00 0.00 C ATOM 158 C ARG A 11 3.179 -7.483 -8.485 1.00 0.00 C ATOM 159 O ARG A 11 2.300 -8.211 -8.964 1.00 0.00 O ATOM 160 CB ARG A 11 4.487 -9.272 -7.295 1.00 0.00 C ATOM 161 CG ARG A 11 5.523 -9.461 -8.406 1.00 0.00 C ATOM 162 CD ARG A 11 6.688 -8.487 -8.265 1.00 0.00 C ATOM 163 NE ARG A 11 7.355 -8.590 -6.963 1.00 0.00 N ATOM 164 CZ ARG A 11 8.200 -7.677 -6.456 1.00 0.00 C ATOM 165 NH1 ARG A 11 8.504 -6.579 -7.159 1.00 0.00 N ATOM 166 NH2 ARG A 11 8.731 -7.868 -5.252 1.00 0.00 N ATOM 0 H ARG A 11 2.326 -8.571 -6.031 1.00 0.00 H new ATOM 0 HA ARG A 11 4.704 -7.163 -7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.952 -9.516 -6.340 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.678 -9.987 -7.448 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.899 -10.484 -8.382 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.046 -9.319 -9.376 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.413 -8.677 -9.056 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.324 -7.469 -8.403 1.00 0.00 H new ATOM 0 HE ARG A 11 7.163 -9.418 -6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.094 -6.434 -8.082 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.146 -5.887 -6.772 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.496 -8.705 -4.718 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.373 -7.178 -4.862 1.00 0.00 H new ATOM 180 N GLY A 12 3.519 -6.336 -8.992 1.00 0.00 N ATOM 181 CA GLY A 12 2.958 -5.850 -10.217 1.00 0.00 C ATOM 182 C GLY A 12 2.634 -4.387 -10.082 1.00 0.00 C ATOM 183 O GLY A 12 2.785 -3.834 -8.984 1.00 0.00 O ATOM 0 H GLY A 12 4.198 -5.707 -8.564 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.661 -6.002 -11.036 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.056 -6.411 -10.463 1.00 0.00 H new ATOM 187 N PRO A 13 2.241 -3.705 -11.162 1.00 0.00 N ATOM 188 CA PRO A 13 1.840 -2.308 -11.093 1.00 0.00 C ATOM 189 C PRO A 13 0.451 -2.159 -10.479 1.00 0.00 C ATOM 190 O PRO A 13 -0.377 -3.080 -10.521 1.00 0.00 O ATOM 191 CB PRO A 13 1.817 -1.849 -12.563 1.00 0.00 C ATOM 192 CG PRO A 13 2.461 -2.952 -13.323 1.00 0.00 C ATOM 193 CD PRO A 13 2.186 -4.201 -12.538 1.00 0.00 C ATOM 0 HA PRO A 13 2.515 -1.721 -10.470 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.797 -1.677 -12.906 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.359 -0.912 -12.692 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.051 -3.025 -14.330 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.533 -2.783 -13.426 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.214 -4.631 -12.780 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.931 -4.974 -12.725 1.00 0.00 H new ATOM 201 N CYS A 14 0.215 -1.033 -9.907 1.00 0.00 N ATOM 202 CA CYS A 14 -1.036 -0.718 -9.302 1.00 0.00 C ATOM 203 C CYS A 14 -1.754 0.287 -10.168 1.00 0.00 C ATOM 204 O CYS A 14 -1.120 1.177 -10.749 1.00 0.00 O ATOM 205 CB CYS A 14 -0.805 -0.148 -7.910 1.00 0.00 C ATOM 206 SG CYS A 14 -2.312 0.427 -7.087 1.00 0.00 S ATOM 0 H CYS A 14 0.903 -0.283 -9.843 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.644 -1.618 -9.210 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.334 -0.911 -7.290 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.103 0.683 -7.981 1.00 0.00 H new ATOM 211 N PHE A 15 -3.058 0.144 -10.285 1.00 0.00 N ATOM 212 CA PHE A 15 -3.824 1.042 -11.114 1.00 0.00 C ATOM 213 C PHE A 15 -4.949 1.732 -10.328 1.00 0.00 C ATOM 214 O PHE A 15 -5.460 2.768 -10.750 1.00 0.00 O ATOM 215 CB PHE A 15 -4.389 0.285 -12.322 1.00 0.00 C ATOM 216 CG PHE A 15 -3.333 -0.445 -13.104 1.00 0.00 C ATOM 217 CD1 PHE A 15 -2.451 0.243 -13.919 1.00 0.00 C ATOM 218 CD2 PHE A 15 -3.203 -1.817 -12.996 1.00 0.00 C ATOM 219 CE1 PHE A 15 -1.468 -0.425 -14.614 1.00 0.00 C ATOM 220 CE2 PHE A 15 -2.219 -2.487 -13.687 1.00 0.00 C ATOM 221 CZ PHE A 15 -1.351 -1.790 -14.498 1.00 0.00 C ATOM 0 H PHE A 15 -3.604 -0.581 -9.819 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.154 1.827 -11.465 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.138 -0.429 -11.979 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.898 0.990 -12.980 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.535 1.316 -14.011 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.881 -2.369 -12.362 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.789 0.123 -15.250 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.128 -3.559 -13.593 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.580 -2.315 -15.042 1.00 0.00 H new ATOM 231 N THR A 16 -5.342 1.171 -9.195 1.00 0.00 N ATOM 232 CA THR A 16 -6.431 1.725 -8.404 1.00 0.00 C ATOM 233 C THR A 16 -6.153 1.546 -6.889 1.00 0.00 C ATOM 234 O THR A 16 -5.677 0.483 -6.455 1.00 0.00 O ATOM 235 CB THR A 16 -7.762 1.010 -8.778 1.00 0.00 C ATOM 236 OG1 THR A 16 -7.927 1.017 -10.205 1.00 0.00 O ATOM 237 CG2 THR A 16 -8.957 1.705 -8.154 1.00 0.00 C ATOM 0 H THR A 16 -4.922 0.329 -8.801 1.00 0.00 H new ATOM 0 HA THR A 16 -6.512 2.790 -8.620 1.00 0.00 H new ATOM 0 HB THR A 16 -7.709 -0.011 -8.400 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.764 0.565 -10.440 1.00 0.00 H new ATOM 0 HG21 THR A 16 -9.870 1.181 -8.435 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.855 1.700 -7.069 1.00 0.00 H new ATOM 0 HG23 THR A 16 -9.006 2.734 -8.509 1.00 0.00 H new ATOM 245 N THR A 17 -6.453 2.576 -6.099 1.00 0.00 N ATOM 246 CA THR A 17 -6.252 2.549 -4.658 1.00 0.00 C ATOM 247 C THR A 17 -7.073 1.449 -3.974 1.00 0.00 C ATOM 248 O THR A 17 -6.571 0.785 -3.085 1.00 0.00 O ATOM 249 CB THR A 17 -6.495 3.948 -4.035 1.00 0.00 C ATOM 250 OG1 THR A 17 -5.438 4.832 -4.457 1.00 0.00 O ATOM 251 CG2 THR A 17 -6.567 3.914 -2.509 1.00 0.00 C ATOM 0 H THR A 17 -6.843 3.453 -6.445 1.00 0.00 H new ATOM 0 HA THR A 17 -5.208 2.293 -4.479 1.00 0.00 H new ATOM 0 HB THR A 17 -7.464 4.305 -4.384 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.581 5.721 -4.071 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.738 4.922 -2.130 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.386 3.265 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.628 3.531 -2.109 1.00 0.00 H new ATOM 259 N GLY A 18 -8.291 1.212 -4.447 1.00 0.00 N ATOM 260 CA GLY A 18 -9.135 0.152 -3.890 1.00 0.00 C ATOM 261 C GLY A 18 -8.477 -1.230 -3.947 1.00 0.00 C ATOM 262 O GLY A 18 -8.700 -2.074 -3.064 1.00 0.00 O ATOM 0 H GLY A 18 -8.718 1.735 -5.211 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.374 0.392 -2.854 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.078 0.122 -4.436 1.00 0.00 H new ATOM 266 N SER A 19 -7.631 -1.438 -4.948 1.00 0.00 N ATOM 267 CA SER A 19 -6.943 -2.695 -5.122 1.00 0.00 C ATOM 268 C SER A 19 -5.815 -2.783 -4.098 1.00 0.00 C ATOM 269 O SER A 19 -5.624 -3.807 -3.429 1.00 0.00 O ATOM 270 CB SER A 19 -6.356 -2.750 -6.531 1.00 0.00 C ATOM 271 OG SER A 19 -7.343 -2.420 -7.507 1.00 0.00 O ATOM 0 H SER A 19 -7.408 -0.738 -5.656 1.00 0.00 H new ATOM 0 HA SER A 19 -7.635 -3.526 -4.982 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.518 -2.058 -6.607 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.964 -3.748 -6.727 1.00 0.00 H new ATOM 0 HG SER A 19 -6.945 -2.460 -8.402 1.00 0.00 H new ATOM 277 N CYS A 20 -5.110 -1.679 -3.960 1.00 0.00 N ATOM 278 CA CYS A 20 -3.985 -1.572 -3.059 1.00 0.00 C ATOM 279 C CYS A 20 -4.448 -1.633 -1.601 1.00 0.00 C ATOM 280 O CYS A 20 -3.905 -2.387 -0.794 1.00 0.00 O ATOM 281 CB CYS A 20 -3.242 -0.252 -3.312 1.00 0.00 C ATOM 282 SG CYS A 20 -1.809 0.009 -2.242 1.00 0.00 S ATOM 0 H CYS A 20 -5.306 -0.822 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.314 -2.411 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.915 -0.226 -4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.938 0.576 -3.176 1.00 0.00 H new ATOM 287 N ASP A 21 -5.487 -0.878 -1.291 1.00 0.00 N ATOM 288 CA ASP A 21 -6.000 -0.772 0.065 1.00 0.00 C ATOM 289 C ASP A 21 -6.513 -2.094 0.575 1.00 0.00 C ATOM 290 O ASP A 21 -6.268 -2.446 1.729 1.00 0.00 O ATOM 291 CB ASP A 21 -7.077 0.298 0.166 1.00 0.00 C ATOM 292 CG ASP A 21 -7.532 0.522 1.576 1.00 0.00 C ATOM 293 OD1 ASP A 21 -6.905 1.325 2.285 1.00 0.00 O ATOM 294 OD2 ASP A 21 -8.535 -0.073 2.004 1.00 0.00 O ATOM 0 H ASP A 21 -6.000 -0.320 -1.973 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.165 -0.475 0.699 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.695 1.234 -0.242 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.931 0.009 -0.446 1.00 0.00 H new ATOM 299 N ASP A 22 -7.191 -2.857 -0.291 1.00 0.00 N ATOM 300 CA ASP A 22 -7.680 -4.178 0.116 1.00 0.00 C ATOM 301 C ASP A 22 -6.512 -5.048 0.438 1.00 0.00 C ATOM 302 O ASP A 22 -6.490 -5.715 1.445 1.00 0.00 O ATOM 303 CB ASP A 22 -8.539 -4.860 -0.948 1.00 0.00 C ATOM 304 CG ASP A 22 -9.094 -6.196 -0.451 1.00 0.00 C ATOM 305 OD1 ASP A 22 -10.162 -6.191 0.194 1.00 0.00 O ATOM 306 OD2 ASP A 22 -8.469 -7.259 -0.692 1.00 0.00 O ATOM 0 H ASP A 22 -7.409 -2.592 -1.252 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.318 -4.030 0.988 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.363 -4.204 -1.227 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -7.944 -5.024 -1.847 1.00 0.00 H new ATOM 311 N HIS A 23 -5.508 -4.964 -0.394 1.00 0.00 N ATOM 312 CA HIS A 23 -4.296 -5.712 -0.207 1.00 0.00 C ATOM 313 C HIS A 23 -3.643 -5.372 1.138 1.00 0.00 C ATOM 314 O HIS A 23 -3.299 -6.261 1.914 1.00 0.00 O ATOM 315 CB HIS A 23 -3.326 -5.460 -1.380 1.00 0.00 C ATOM 316 CG HIS A 23 -1.983 -6.068 -1.184 1.00 0.00 C ATOM 317 ND1 HIS A 23 -1.707 -7.368 -1.469 1.00 0.00 N ATOM 318 CD2 HIS A 23 -0.858 -5.551 -0.661 1.00 0.00 C ATOM 319 CE1 HIS A 23 -0.485 -7.636 -1.125 1.00 0.00 C ATOM 320 NE2 HIS A 23 0.060 -6.546 -0.636 1.00 0.00 N ATOM 0 H HIS A 23 -5.509 -4.371 -1.224 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.543 -6.774 -0.191 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.765 -5.857 -2.295 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.212 -4.385 -1.521 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.714 -4.535 -0.325 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.002 -8.595 -1.224 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.017 -6.463 -0.294 1.00 0.00 H new ATOM 329 N CYS A 24 -3.494 -4.114 1.406 1.00 0.00 N ATOM 330 CA CYS A 24 -2.848 -3.679 2.614 1.00 0.00 C ATOM 331 C CYS A 24 -3.685 -3.973 3.864 1.00 0.00 C ATOM 332 O CYS A 24 -3.140 -4.327 4.876 1.00 0.00 O ATOM 333 CB CYS A 24 -2.479 -2.210 2.523 1.00 0.00 C ATOM 334 SG CYS A 24 -1.325 -1.845 1.166 1.00 0.00 S ATOM 0 H CYS A 24 -3.813 -3.358 0.800 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.930 -4.257 2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.387 -1.622 2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.032 -1.895 3.466 1.00 0.00 H new ATOM 339 N LYS A 25 -5.001 -3.849 3.785 1.00 0.00 N ATOM 340 CA LYS A 25 -5.860 -4.137 4.903 1.00 0.00 C ATOM 341 C LYS A 25 -6.061 -5.637 5.098 1.00 0.00 C ATOM 342 O LYS A 25 -5.747 -6.193 6.146 1.00 0.00 O ATOM 343 CB LYS A 25 -7.215 -3.503 4.676 1.00 0.00 C ATOM 344 CG LYS A 25 -7.352 -2.042 5.048 1.00 0.00 C ATOM 345 CD LYS A 25 -8.785 -1.585 4.803 1.00 0.00 C ATOM 346 CE LYS A 25 -9.042 -0.163 5.272 1.00 0.00 C ATOM 347 NZ LYS A 25 -8.151 0.813 4.639 1.00 0.00 N ATOM 0 H LYS A 25 -5.493 -3.547 2.944 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.380 -3.731 5.794 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.469 -3.611 3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.955 -4.069 5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.087 -1.896 6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.661 -1.440 4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.006 -1.656 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.469 -2.261 5.317 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.077 0.104 5.058 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.918 -0.114 6.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.624 1.738 4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.277 0.897 5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.919 0.497 3.676 1.00 0.00 H new ATOM 361 N ASN A 26 -6.570 -6.266 4.082 1.00 0.00 N ATOM 362 CA ASN A 26 -6.965 -7.661 4.097 1.00 0.00 C ATOM 363 C ASN A 26 -5.768 -8.615 4.109 1.00 0.00 C ATOM 364 O ASN A 26 -5.742 -9.560 4.897 1.00 0.00 O ATOM 365 CB ASN A 26 -7.903 -7.896 2.896 1.00 0.00 C ATOM 366 CG ASN A 26 -8.210 -9.329 2.541 1.00 0.00 C ATOM 367 OD1 ASN A 26 -8.240 -10.233 3.386 1.00 0.00 O ATOM 368 ND2 ASN A 26 -8.448 -9.542 1.272 1.00 0.00 N ATOM 0 H ASN A 26 -6.732 -5.814 3.182 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.494 -7.882 5.024 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.846 -7.387 3.097 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.462 -7.417 2.022 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.669 -10.483 0.945 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.413 -8.767 0.609 1.00 0.00 H new ATOM 375 N LYS A 27 -4.764 -8.359 3.288 1.00 0.00 N ATOM 376 CA LYS A 27 -3.634 -9.273 3.231 1.00 0.00 C ATOM 377 C LYS A 27 -2.507 -8.856 4.165 1.00 0.00 C ATOM 378 O LYS A 27 -2.017 -9.666 4.929 1.00 0.00 O ATOM 379 CB LYS A 27 -3.108 -9.475 1.791 1.00 0.00 C ATOM 380 CG LYS A 27 -1.967 -10.486 1.683 1.00 0.00 C ATOM 381 CD LYS A 27 -1.640 -10.809 0.237 1.00 0.00 C ATOM 382 CE LYS A 27 -0.461 -11.772 0.114 1.00 0.00 C ATOM 383 NZ LYS A 27 -0.698 -13.078 0.774 1.00 0.00 N ATOM 0 H LYS A 27 -4.706 -7.551 2.668 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.012 -10.235 3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.932 -9.803 1.157 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.768 -8.516 1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.080 -10.088 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.241 -11.401 2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.516 -11.246 -0.243 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.411 -9.887 -0.297 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.247 -11.940 -0.941 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.424 -11.308 0.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.094 -13.720 0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.773 -12.939 1.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.582 -13.493 0.415 1.00 0.00 H new ATOM 397 N GLU A 28 -2.113 -7.593 4.140 1.00 0.00 N ATOM 398 CA GLU A 28 -0.960 -7.178 4.944 1.00 0.00 C ATOM 399 C GLU A 28 -1.332 -6.637 6.315 1.00 0.00 C ATOM 400 O GLU A 28 -0.465 -6.381 7.148 1.00 0.00 O ATOM 401 CB GLU A 28 -0.027 -6.243 4.170 1.00 0.00 C ATOM 402 CG GLU A 28 0.483 -6.918 2.912 1.00 0.00 C ATOM 403 CD GLU A 28 1.799 -6.390 2.375 1.00 0.00 C ATOM 404 OE1 GLU A 28 2.809 -6.393 3.124 1.00 0.00 O ATOM 405 OE2 GLU A 28 1.881 -6.103 1.172 1.00 0.00 O ATOM 0 H GLU A 28 -2.553 -6.853 3.593 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.397 -8.089 5.147 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.557 -5.327 3.908 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.814 -5.956 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.594 -7.984 3.112 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.274 -6.817 2.134 1.00 0.00 H new ATOM 412 N HIS A 29 -2.623 -6.482 6.527 1.00 0.00 N ATOM 413 CA HIS A 29 -3.212 -6.034 7.794 1.00 0.00 C ATOM 414 C HIS A 29 -2.648 -4.726 8.331 1.00 0.00 C ATOM 415 O HIS A 29 -2.335 -4.602 9.524 1.00 0.00 O ATOM 416 CB HIS A 29 -3.235 -7.143 8.855 1.00 0.00 C ATOM 417 CG HIS A 29 -4.234 -8.206 8.550 1.00 0.00 C ATOM 418 ND1 HIS A 29 -5.527 -8.165 9.001 1.00 0.00 N ATOM 419 CD2 HIS A 29 -4.135 -9.328 7.810 1.00 0.00 C ATOM 420 CE1 HIS A 29 -6.184 -9.210 8.551 1.00 0.00 C ATOM 421 NE2 HIS A 29 -5.362 -9.934 7.823 1.00 0.00 N ATOM 0 H HIS A 29 -3.321 -6.667 5.807 1.00 0.00 H new ATOM 0 HA HIS A 29 -4.248 -5.803 7.547 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.244 -7.591 8.929 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.460 -6.706 9.828 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.251 -9.683 7.301 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.222 -9.436 8.746 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.600 -10.804 7.347 1.00 0.00 H new ATOM 430 N LEU A 30 -2.525 -3.766 7.458 1.00 0.00 N ATOM 431 CA LEU A 30 -2.095 -2.444 7.823 1.00 0.00 C ATOM 432 C LEU A 30 -3.271 -1.472 7.693 1.00 0.00 C ATOM 433 O LEU A 30 -4.407 -1.904 7.448 1.00 0.00 O ATOM 434 CB LEU A 30 -0.887 -2.009 6.984 1.00 0.00 C ATOM 435 CG LEU A 30 0.385 -2.860 7.166 1.00 0.00 C ATOM 436 CD1 LEU A 30 1.503 -2.365 6.271 1.00 0.00 C ATOM 437 CD2 LEU A 30 0.838 -2.861 8.626 1.00 0.00 C ATOM 0 H LEU A 30 -2.722 -3.879 6.464 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.767 -2.442 8.862 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.170 -2.030 5.932 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.649 -0.974 7.229 1.00 0.00 H new ATOM 0 HG LEU A 30 0.142 -3.883 6.879 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.389 -2.983 6.419 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.189 -2.425 5.229 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.737 -1.330 6.520 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.737 -3.469 8.728 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.052 -1.840 8.941 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.048 -3.275 9.252 1.00 0.00 H new ATOM 449 N ARG A 31 -2.999 -0.184 7.834 1.00 0.00 N ATOM 450 CA ARG A 31 -4.037 0.850 7.886 1.00 0.00 C ATOM 451 C ARG A 31 -4.783 0.955 6.574 1.00 0.00 C ATOM 452 O ARG A 31 -5.970 0.643 6.473 1.00 0.00 O ATOM 453 CB ARG A 31 -3.406 2.211 8.161 1.00 0.00 C ATOM 454 CG ARG A 31 -4.395 3.299 8.524 1.00 0.00 C ATOM 455 CD ARG A 31 -3.727 4.654 8.491 1.00 0.00 C ATOM 456 NE ARG A 31 -4.629 5.737 8.875 1.00 0.00 N ATOM 457 CZ ARG A 31 -5.293 6.530 8.022 1.00 0.00 C ATOM 458 NH1 ARG A 31 -5.397 6.202 6.737 1.00 0.00 N ATOM 459 NH2 ARG A 31 -5.915 7.609 8.477 1.00 0.00 N ATOM 0 H ARG A 31 -2.050 0.181 7.916 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.728 0.568 8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.686 2.106 8.973 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.848 2.524 7.278 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.234 3.283 7.828 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.802 3.112 9.518 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.868 4.647 9.162 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.346 4.842 7.487 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.765 5.903 9.872 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.970 5.342 6.394 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.904 6.811 6.095 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.887 7.832 9.472 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.422 8.216 7.832 1.00 0.00 H new ATOM 473 N SER A 32 -4.082 1.384 5.582 1.00 0.00 N ATOM 474 CA SER A 32 -4.655 1.673 4.316 1.00 0.00 C ATOM 475 C SER A 32 -3.658 1.291 3.277 1.00 0.00 C ATOM 476 O SER A 32 -2.547 0.865 3.610 1.00 0.00 O ATOM 477 CB SER A 32 -4.906 3.184 4.219 1.00 0.00 C ATOM 478 OG SER A 32 -5.437 3.707 5.440 1.00 0.00 O ATOM 0 H SER A 32 -3.076 1.546 5.630 1.00 0.00 H new ATOM 0 HA SER A 32 -5.592 1.133 4.181 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.973 3.694 3.979 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.600 3.387 3.403 1.00 0.00 H new ATOM 0 HG SER A 32 -6.232 4.247 5.246 1.00 0.00 H new ATOM 484 N GLY A 33 -4.039 1.432 2.068 1.00 0.00 N ATOM 485 CA GLY A 33 -3.164 1.221 0.981 1.00 0.00 C ATOM 486 C GLY A 33 -3.508 2.181 -0.093 1.00 0.00 C ATOM 487 O GLY A 33 -4.690 2.418 -0.358 1.00 0.00 O ATOM 0 H GLY A 33 -4.985 1.702 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.129 1.359 1.295 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.253 0.197 0.617 1.00 0.00 H new ATOM 491 N ARG A 34 -2.527 2.776 -0.669 1.00 0.00 N ATOM 492 CA ARG A 34 -2.736 3.738 -1.704 1.00 0.00 C ATOM 493 C ARG A 34 -1.959 3.455 -2.904 1.00 0.00 C ATOM 494 O ARG A 34 -0.821 2.982 -2.859 1.00 0.00 O ATOM 495 CB ARG A 34 -2.517 5.174 -1.256 1.00 0.00 C ATOM 496 CG ARG A 34 -3.640 5.727 -0.435 1.00 0.00 C ATOM 497 CD ARG A 34 -3.400 7.190 -0.058 1.00 0.00 C ATOM 498 NE ARG A 34 -2.158 7.388 0.721 1.00 0.00 N ATOM 499 CZ ARG A 34 -1.732 8.569 1.215 1.00 0.00 C ATOM 500 NH1 ARG A 34 -2.433 9.687 1.006 1.00 0.00 N ATOM 501 NH2 ARG A 34 -0.604 8.622 1.905 1.00 0.00 N ATOM 0 H ARG A 34 -1.547 2.612 -0.438 1.00 0.00 H new ATOM 0 HA ARG A 34 -3.792 3.639 -1.955 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.595 5.228 -0.677 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.378 5.802 -2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.573 5.643 -0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.755 5.132 0.471 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.353 7.791 -0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.248 7.554 0.522 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.578 6.568 0.898 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.299 9.653 0.469 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.102 10.575 1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.061 7.773 2.061 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.277 9.512 2.281 1.00 0.00 H new ATOM 515 N CYS A 35 -2.573 3.759 -3.975 1.00 0.00 N ATOM 516 CA CYS A 35 -1.993 3.580 -5.242 1.00 0.00 C ATOM 517 C CYS A 35 -1.438 4.911 -5.615 1.00 0.00 C ATOM 518 O CYS A 35 -2.190 5.856 -5.908 1.00 0.00 O ATOM 519 CB CYS A 35 -3.056 3.153 -6.202 1.00 0.00 C ATOM 520 SG CYS A 35 -2.444 2.364 -7.683 1.00 0.00 S ATOM 0 H CYS A 35 -3.515 4.149 -3.997 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.214 2.818 -5.251 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.733 2.467 -5.693 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.643 4.026 -6.487 1.00 0.00 H new ATOM 525 N ARG A 36 -0.157 5.040 -5.521 1.00 0.00 N ATOM 526 CA ARG A 36 0.431 6.328 -5.678 1.00 0.00 C ATOM 527 C ARG A 36 0.900 6.594 -7.091 1.00 0.00 C ATOM 528 O ARG A 36 0.788 5.735 -7.970 1.00 0.00 O ATOM 529 CB ARG A 36 1.525 6.554 -4.666 1.00 0.00 C ATOM 530 CG ARG A 36 1.080 6.245 -3.255 1.00 0.00 C ATOM 531 CD ARG A 36 1.974 6.874 -2.219 1.00 0.00 C ATOM 532 NE ARG A 36 3.392 6.840 -2.570 1.00 0.00 N ATOM 533 CZ ARG A 36 4.350 7.300 -1.760 1.00 0.00 C ATOM 534 NH1 ARG A 36 4.088 7.496 -0.462 1.00 0.00 N ATOM 535 NH2 ARG A 36 5.580 7.468 -2.217 1.00 0.00 N ATOM 0 H ARG A 36 0.497 4.279 -5.338 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.355 7.058 -5.485 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.383 5.931 -4.918 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.857 7.591 -4.720 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.059 6.600 -3.113 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.065 5.165 -3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.670 7.910 -2.070 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.831 6.360 -1.268 1.00 0.00 H new ATOM 0 HE ARG A 36 3.662 6.448 -3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.159 7.294 -0.093 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.818 7.847 0.158 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.798 7.246 -3.189 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.311 7.819 -1.598 1.00 0.00 H new ATOM 549 N ASP A 37 1.428 7.791 -7.293 1.00 0.00 N ATOM 550 CA ASP A 37 1.884 8.295 -8.603 1.00 0.00 C ATOM 551 C ASP A 37 2.986 7.430 -9.196 1.00 0.00 C ATOM 552 O ASP A 37 3.143 7.336 -10.406 1.00 0.00 O ATOM 553 CB ASP A 37 2.385 9.733 -8.441 1.00 0.00 C ATOM 554 CG ASP A 37 2.847 10.357 -9.729 1.00 0.00 C ATOM 555 OD1 ASP A 37 1.992 10.683 -10.581 1.00 0.00 O ATOM 556 OD2 ASP A 37 4.075 10.544 -9.910 1.00 0.00 O ATOM 0 H ASP A 37 1.560 8.465 -6.539 1.00 0.00 H new ATOM 0 HA ASP A 37 1.039 8.262 -9.290 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.586 10.342 -8.018 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.207 9.744 -7.726 1.00 0.00 H new ATOM 561 N ASP A 38 3.705 6.779 -8.328 1.00 0.00 N ATOM 562 CA ASP A 38 4.817 5.908 -8.684 1.00 0.00 C ATOM 563 C ASP A 38 4.338 4.512 -9.140 1.00 0.00 C ATOM 564 O ASP A 38 5.149 3.608 -9.392 1.00 0.00 O ATOM 565 CB ASP A 38 5.767 5.800 -7.500 1.00 0.00 C ATOM 566 CG ASP A 38 5.081 5.310 -6.251 1.00 0.00 C ATOM 567 OD1 ASP A 38 4.517 6.157 -5.493 1.00 0.00 O ATOM 568 OD2 ASP A 38 5.089 4.092 -6.008 1.00 0.00 O ATOM 0 H ASP A 38 3.540 6.832 -7.323 1.00 0.00 H new ATOM 0 HA ASP A 38 5.341 6.348 -9.533 1.00 0.00 H new ATOM 0 HB2 ASP A 38 6.582 5.121 -7.753 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.213 6.775 -7.306 1.00 0.00 H new ATOM 573 N PHE A 39 3.018 4.352 -9.225 1.00 0.00 N ATOM 574 CA PHE A 39 2.343 3.149 -9.761 1.00 0.00 C ATOM 575 C PHE A 39 2.473 1.908 -8.891 1.00 0.00 C ATOM 576 O PHE A 39 2.104 0.815 -9.321 1.00 0.00 O ATOM 577 CB PHE A 39 2.759 2.829 -11.216 1.00 0.00 C ATOM 578 CG PHE A 39 2.457 3.930 -12.185 1.00 0.00 C ATOM 579 CD1 PHE A 39 1.175 4.107 -12.669 1.00 0.00 C ATOM 580 CD2 PHE A 39 3.455 4.790 -12.611 1.00 0.00 C ATOM 581 CE1 PHE A 39 0.891 5.121 -13.558 1.00 0.00 C ATOM 582 CE2 PHE A 39 3.178 5.804 -13.498 1.00 0.00 C ATOM 583 CZ PHE A 39 1.894 5.972 -13.973 1.00 0.00 C ATOM 0 H PHE A 39 2.362 5.070 -8.917 1.00 0.00 H new ATOM 0 HA PHE A 39 1.288 3.422 -9.752 1.00 0.00 H new ATOM 0 HB2 PHE A 39 3.828 2.618 -11.241 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.248 1.922 -11.539 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.386 3.443 -12.347 1.00 0.00 H new ATOM 0 HD2 PHE A 39 4.462 4.663 -12.243 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -0.115 5.249 -13.929 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.965 6.468 -13.822 1.00 0.00 H new ATOM 0 HZ PHE A 39 1.674 6.768 -14.669 1.00 0.00 H new ATOM 593 N ARG A 40 2.970 2.040 -7.694 1.00 0.00 N ATOM 594 CA ARG A 40 3.024 0.904 -6.819 1.00 0.00 C ATOM 595 C ARG A 40 2.075 1.073 -5.661 1.00 0.00 C ATOM 596 O ARG A 40 1.535 2.165 -5.425 1.00 0.00 O ATOM 597 CB ARG A 40 4.444 0.572 -6.338 1.00 0.00 C ATOM 598 CG ARG A 40 5.370 0.074 -7.439 1.00 0.00 C ATOM 599 CD ARG A 40 6.726 -0.378 -6.897 1.00 0.00 C ATOM 600 NE ARG A 40 6.636 -1.545 -5.971 1.00 0.00 N ATOM 601 CZ ARG A 40 7.629 -2.444 -5.776 1.00 0.00 C ATOM 602 NH1 ARG A 40 8.743 -2.371 -6.497 1.00 0.00 N ATOM 603 NH2 ARG A 40 7.492 -3.415 -4.867 1.00 0.00 N ATOM 0 H ARG A 40 3.338 2.908 -7.306 1.00 0.00 H new ATOM 0 HA ARG A 40 2.703 0.045 -7.408 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.881 1.462 -5.885 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.384 -0.186 -5.557 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.895 -0.756 -7.962 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.520 0.868 -8.171 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.375 -0.637 -7.733 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.196 0.455 -6.375 1.00 0.00 H new ATOM 0 HE ARG A 40 5.768 -1.674 -5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.850 -1.637 -7.198 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.491 -3.049 -6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.636 -3.481 -4.316 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.244 -4.090 -4.724 1.00 0.00 H new ATOM 617 N CYS A 41 1.834 -0.009 -4.989 1.00 0.00 N ATOM 618 CA CYS A 41 0.971 -0.048 -3.854 1.00 0.00 C ATOM 619 C CYS A 41 1.766 0.254 -2.609 1.00 0.00 C ATOM 620 O CYS A 41 2.788 -0.390 -2.341 1.00 0.00 O ATOM 621 CB CYS A 41 0.342 -1.434 -3.768 1.00 0.00 C ATOM 622 SG CYS A 41 -0.786 -1.720 -2.380 1.00 0.00 S ATOM 0 H CYS A 41 2.244 -0.913 -5.223 1.00 0.00 H new ATOM 0 HA CYS A 41 0.183 0.699 -3.949 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.201 -1.621 -4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.144 -2.171 -3.714 1.00 0.00 H new ATOM 627 N TRP A 42 1.335 1.241 -1.897 1.00 0.00 N ATOM 628 CA TRP A 42 1.948 1.643 -0.667 1.00 0.00 C ATOM 629 C TRP A 42 0.963 1.448 0.447 1.00 0.00 C ATOM 630 O TRP A 42 -0.162 1.933 0.367 1.00 0.00 O ATOM 631 CB TRP A 42 2.332 3.113 -0.721 1.00 0.00 C ATOM 632 CG TRP A 42 3.485 3.419 -1.606 1.00 0.00 C ATOM 633 CD1 TRP A 42 3.513 3.391 -2.960 1.00 0.00 C ATOM 634 CD2 TRP A 42 4.777 3.836 -1.183 1.00 0.00 C ATOM 635 NE1 TRP A 42 4.750 3.746 -3.407 1.00 0.00 N ATOM 636 CE2 TRP A 42 5.551 4.027 -2.335 1.00 0.00 C ATOM 637 CE3 TRP A 42 5.350 4.063 0.061 1.00 0.00 C ATOM 638 CZ2 TRP A 42 6.884 4.431 -2.278 1.00 0.00 C ATOM 639 CZ3 TRP A 42 6.657 4.465 0.127 1.00 0.00 C ATOM 640 CH2 TRP A 42 7.419 4.648 -1.036 1.00 0.00 C ATOM 0 H TRP A 42 0.527 1.807 -2.157 1.00 0.00 H new ATOM 0 HA TRP A 42 2.844 1.044 -0.504 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.470 3.688 -1.058 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.566 3.451 0.288 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.678 3.126 -3.592 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.034 3.794 -4.386 1.00 0.00 H new ATOM 0 HE3 TRP A 42 4.773 3.924 0.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.470 4.567 -3.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.109 4.644 1.091 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.448 4.966 -0.951 1.00 0.00 H new ATOM 651 N CYS A 43 1.364 0.766 1.457 1.00 0.00 N ATOM 652 CA CYS A 43 0.524 0.532 2.584 1.00 0.00 C ATOM 653 C CYS A 43 0.823 1.580 3.639 1.00 0.00 C ATOM 654 O CYS A 43 1.997 1.839 3.960 1.00 0.00 O ATOM 655 CB CYS A 43 0.771 -0.863 3.147 1.00 0.00 C ATOM 656 SG CYS A 43 0.498 -2.232 1.966 1.00 0.00 S ATOM 0 H CYS A 43 2.292 0.349 1.530 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.521 0.598 2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.797 -0.915 3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.120 -1.011 4.009 1.00 0.00 H new ATOM 661 N THR A 44 -0.201 2.173 4.177 1.00 0.00 N ATOM 662 CA THR A 44 -0.054 3.175 5.154 1.00 0.00 C ATOM 663 C THR A 44 -0.158 2.463 6.492 1.00 0.00 C ATOM 664 O THR A 44 -0.952 1.530 6.622 1.00 0.00 O ATOM 665 CB THR A 44 -1.220 4.192 5.041 1.00 0.00 C ATOM 666 OG1 THR A 44 -1.387 4.639 3.671 1.00 0.00 O ATOM 667 CG2 THR A 44 -0.970 5.388 5.937 1.00 0.00 C ATOM 0 H THR A 44 -1.169 1.961 3.937 1.00 0.00 H new ATOM 0 HA THR A 44 0.888 3.710 5.038 1.00 0.00 H new ATOM 0 HB THR A 44 -2.133 3.689 5.360 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.601 5.156 3.398 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.798 6.091 5.845 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.889 5.056 6.972 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.043 5.878 5.639 1.00 0.00 H new ATOM 675 N ARG A 45 0.646 2.828 7.438 1.00 0.00 N ATOM 676 CA ARG A 45 0.562 2.251 8.751 1.00 0.00 C ATOM 677 C ARG A 45 0.734 3.322 9.800 1.00 0.00 C ATOM 678 O ARG A 45 1.458 4.297 9.590 1.00 0.00 O ATOM 679 CB ARG A 45 1.568 1.102 8.935 1.00 0.00 C ATOM 680 CG ARG A 45 3.024 1.465 8.701 1.00 0.00 C ATOM 681 CD ARG A 45 3.908 0.246 8.875 1.00 0.00 C ATOM 682 NE ARG A 45 5.319 0.528 8.610 1.00 0.00 N ATOM 683 CZ ARG A 45 6.252 -0.403 8.399 1.00 0.00 C ATOM 684 NH1 ARG A 45 5.912 -1.690 8.322 1.00 0.00 N ATOM 685 NH2 ARG A 45 7.519 -0.049 8.237 1.00 0.00 N ATOM 0 H ARG A 45 1.378 3.530 7.329 1.00 0.00 H new ATOM 0 HA ARG A 45 -0.429 1.814 8.870 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.467 0.712 9.948 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.299 0.294 8.254 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.147 1.871 7.697 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.328 2.245 9.399 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.802 -0.132 9.892 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.567 -0.543 8.205 1.00 0.00 H new ATOM 0 HE ARG A 45 5.610 1.505 8.585 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.936 -1.967 8.424 1.00 0.00 H new ATOM 0 HH12 ARG A 45 6.628 -2.398 8.161 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.782 0.936 8.274 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.231 -0.761 8.076 1.00 0.00 H new ATOM 699 N ASN A 46 0.031 3.173 10.884 1.00 0.00 N ATOM 700 CA ASN A 46 0.071 4.090 11.967 1.00 0.00 C ATOM 701 C ASN A 46 1.368 3.984 12.739 1.00 0.00 C ATOM 702 O ASN A 46 1.833 2.884 13.042 1.00 0.00 O ATOM 703 CB ASN A 46 -1.093 3.822 12.894 1.00 0.00 C ATOM 704 CG ASN A 46 -2.419 4.340 12.396 1.00 0.00 C ATOM 705 OD1 ASN A 46 -2.778 5.504 12.640 1.00 0.00 O ATOM 706 ND2 ASN A 46 -3.184 3.495 11.751 1.00 0.00 N ATOM 0 H ASN A 46 -0.601 2.387 11.036 1.00 0.00 H new ATOM 0 HA ASN A 46 0.004 5.099 11.560 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.174 2.747 13.054 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.881 4.274 13.863 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.108 3.785 11.431 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.856 2.547 11.569 1.00 0.00 H new ATOM 713 N CYS A 47 1.948 5.109 13.025 1.00 0.00 N ATOM 714 CA CYS A 47 3.141 5.191 13.797 1.00 0.00 C ATOM 715 C CYS A 47 3.014 6.375 14.761 1.00 0.00 C ATOM 716 O CYS A 47 3.401 7.517 14.421 1.00 0.00 O ATOM 717 CB CYS A 47 4.377 5.274 12.869 1.00 0.00 C ATOM 718 SG CYS A 47 4.221 6.494 11.514 1.00 0.00 S ATOM 719 OXT CYS A 47 2.422 6.188 15.843 1.00 0.00 O ATOM 0 H CYS A 47 1.593 6.015 12.719 1.00 0.00 H new ATOM 0 HA CYS A 47 3.284 4.292 14.397 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.251 5.525 13.469 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.559 4.290 12.437 1.00 0.00 H new TER 724 CYS A 47