USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 283 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 28 LYS NZ :NH3+ 151:sc= 1.24 (180deg=0) USER MOD Set 1.2: A 37 TYR OH : rot 30:sc= 1.01 USER MOD Set 2.1: A 9 SER OG : rot 35:sc= 1.76 USER MOD Set 2.2: A 11 LYS NZ :NH3+ -159:sc= 0.906 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 1.02 (180deg=1.02) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.508 K(o=-0.51,f=-2.3!) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc= 2.46 (180deg=1.76) USER MOD Single : A 20 GLN : amide:sc= -0.396 X(o=-0.4,f=-0.11) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.599 K(o=0.6,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 2.43 (180deg=2.23) USER MOD Single : A 35 LYS NZ :NH3+ -178:sc= 0.878 (180deg=0.876) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 2 3.058 1.780 -2.158 1.00 1.00 N ATOM 18 CA VAL A 2 3.220 3.090 -2.725 1.00 1.00 C ATOM 19 C VAL A 2 3.142 2.773 -4.191 1.00 1.00 C ATOM 20 O VAL A 2 3.794 1.852 -4.670 1.00 1.00 O ATOM 21 CB VAL A 2 4.559 3.752 -2.431 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.552 5.211 -2.928 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.862 3.716 -0.920 1.00 1.00 C ATOM 0 HA VAL A 2 2.489 3.794 -2.328 1.00 1.00 H new ATOM 0 HB VAL A 2 5.337 3.199 -2.957 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.515 5.674 -2.712 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.374 5.228 -4.003 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.762 5.764 -2.421 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.823 4.194 -0.730 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.079 4.248 -0.379 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.898 2.681 -0.581 1.00 1.00 H new ATOM 33 N ILE A 3 2.267 3.472 -4.902 1.00 1.00 N ATOM 34 CA ILE A 3 2.050 3.372 -6.311 1.00 1.00 C ATOM 35 C ILE A 3 2.739 4.576 -6.951 1.00 1.00 C ATOM 36 O ILE A 3 3.708 5.144 -6.443 1.00 1.00 O ATOM 37 CB ILE A 3 0.537 3.341 -6.609 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.304 2.825 -5.409 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.353 2.448 -7.852 1.00 1.00 C ATOM 40 CD1 ILE A 3 -1.793 2.612 -5.741 1.00 1.00 C ATOM 0 H ILE A 3 1.658 4.165 -4.467 1.00 1.00 H new ATOM 0 HA ILE A 3 2.465 2.452 -6.722 1.00 1.00 H new ATOM 0 HB ILE A 3 0.174 4.353 -6.790 1.00 1.00 H new ATOM 0 HG12 ILE A 3 0.119 1.884 -5.059 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.222 3.536 -4.587 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.705 2.392 -8.107 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.906 2.872 -8.690 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.728 1.447 -7.640 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.315 2.251 -4.855 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.233 3.556 -6.062 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -1.886 1.878 -6.541 1.00 1.00 H new ATOM 52 N ASP A 4 2.196 5.056 -8.072 1.00 1.00 N ATOM 53 CA ASP A 4 2.557 6.317 -8.665 1.00 1.00 C ATOM 54 C ASP A 4 1.332 6.999 -9.243 1.00 1.00 C ATOM 55 O ASP A 4 1.333 7.724 -10.240 1.00 1.00 O ATOM 56 CB ASP A 4 3.766 6.175 -9.624 1.00 1.00 C ATOM 57 CG ASP A 4 4.403 7.525 -9.831 1.00 1.00 C ATOM 58 OD1 ASP A 4 4.481 8.293 -8.836 1.00 1.00 O ATOM 59 OD2 ASP A 4 4.747 7.870 -10.984 1.00 1.00 O ATOM 0 H ASP A 4 1.477 4.556 -8.595 1.00 1.00 H new ATOM 0 HA ASP A 4 2.922 6.996 -7.894 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.493 5.477 -9.209 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.440 5.764 -10.580 1.00 1.00 H new ATOM 64 N VAL A 5 0.245 6.815 -8.485 1.00 1.00 N ATOM 65 CA VAL A 5 -1.026 7.456 -8.670 1.00 1.00 C ATOM 66 C VAL A 5 -0.929 8.808 -8.004 1.00 1.00 C ATOM 67 O VAL A 5 -0.635 8.918 -6.811 1.00 1.00 O ATOM 68 CB VAL A 5 -2.178 6.651 -8.082 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.515 7.400 -8.260 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.237 5.289 -8.799 1.00 1.00 C ATOM 0 H VAL A 5 0.247 6.178 -7.689 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.242 7.545 -9.735 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.014 6.508 -7.014 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.324 6.807 -7.833 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.463 8.363 -7.751 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.704 7.560 -9.322 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.057 4.698 -8.391 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.399 5.446 -9.865 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.297 4.758 -8.649 1.00 1.00 H new ATOM 80 N LYS A 6 -1.098 9.874 -8.796 1.00 1.00 N ATOM 81 CA LYS A 6 -0.843 11.224 -8.360 1.00 1.00 C ATOM 82 C LYS A 6 -2.153 11.899 -8.053 1.00 1.00 C ATOM 83 O LYS A 6 -3.182 11.624 -8.664 1.00 1.00 O ATOM 84 CB LYS A 6 0.000 12.000 -9.391 1.00 1.00 C ATOM 85 CG LYS A 6 1.323 11.272 -9.658 1.00 1.00 C ATOM 86 CD LYS A 6 2.170 11.875 -10.787 1.00 1.00 C ATOM 87 CE LYS A 6 3.428 11.048 -11.090 1.00 1.00 C ATOM 88 NZ LYS A 6 3.057 9.710 -11.589 1.00 1.00 N ATOM 0 H LYS A 6 -1.418 9.808 -9.762 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.248 11.206 -7.447 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.558 12.105 -10.321 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.199 13.007 -9.023 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.912 11.270 -8.741 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.107 10.231 -9.900 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.564 11.951 -11.690 1.00 1.00 H new ATOM 0 HD3 LYS A 6 2.463 12.889 -10.514 1.00 1.00 H new ATOM 0 HE2 LYS A 6 4.039 11.563 -11.831 1.00 1.00 H new ATOM 0 HE3 LYS A 6 4.033 10.952 -10.189 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.919 9.163 -11.789 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.492 9.215 -10.869 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.498 9.807 -12.461 1.00 1.00 H new ATOM 102 N CYS A 7 -2.153 12.737 -7.013 1.00 1.00 N ATOM 103 CA CYS A 7 -3.386 13.142 -6.392 1.00 1.00 C ATOM 104 C CYS A 7 -3.499 14.576 -5.932 1.00 1.00 C ATOM 105 O CYS A 7 -2.567 15.243 -5.502 1.00 1.00 O ATOM 106 CB CYS A 7 -3.704 12.215 -5.198 1.00 1.00 C ATOM 107 SG CYS A 7 -2.269 11.804 -4.154 1.00 1.00 S ATOM 0 H CYS A 7 -1.313 13.138 -6.596 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.109 13.057 -7.203 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.464 12.691 -4.578 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.137 11.290 -5.578 1.00 1.00 H new ATOM 112 N THR A 8 -4.761 15.031 -5.986 1.00 1.00 N ATOM 113 CA THR A 8 -5.266 16.309 -5.508 1.00 1.00 C ATOM 114 C THR A 8 -6.150 16.089 -4.295 1.00 1.00 C ATOM 115 O THR A 8 -6.792 16.988 -3.754 1.00 1.00 O ATOM 116 CB THR A 8 -6.116 17.002 -6.567 1.00 1.00 C ATOM 117 OG1 THR A 8 -7.109 16.120 -7.088 1.00 1.00 O ATOM 118 CG2 THR A 8 -5.220 17.402 -7.745 1.00 1.00 C ATOM 0 H THR A 8 -5.503 14.465 -6.398 1.00 1.00 H new ATOM 0 HA THR A 8 -4.403 16.928 -5.265 1.00 1.00 H new ATOM 0 HB THR A 8 -6.590 17.865 -6.100 1.00 1.00 H new ATOM 0 HG1 THR A 8 -7.641 16.589 -7.764 1.00 1.00 H new ATOM 0 HG21 THR A 8 -5.821 17.898 -8.507 1.00 1.00 H new ATOM 0 HG22 THR A 8 -4.442 18.082 -7.396 1.00 1.00 H new ATOM 0 HG23 THR A 8 -4.759 16.511 -8.170 1.00 1.00 H new ATOM 126 N SER A 9 -6.248 14.828 -3.855 1.00 1.00 N ATOM 127 CA SER A 9 -7.105 14.387 -2.778 1.00 1.00 C ATOM 128 C SER A 9 -6.825 12.908 -2.610 1.00 1.00 C ATOM 129 O SER A 9 -6.602 12.260 -3.632 1.00 1.00 O ATOM 130 CB SER A 9 -8.608 14.463 -3.154 1.00 1.00 C ATOM 131 OG SER A 9 -9.158 15.771 -2.995 1.00 1.00 O ATOM 0 H SER A 9 -5.706 14.067 -4.264 1.00 1.00 H new ATOM 0 HA SER A 9 -6.914 15.008 -1.903 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.734 14.145 -4.189 1.00 1.00 H new ATOM 0 HB3 SER A 9 -9.168 13.762 -2.535 1.00 1.00 H new ATOM 0 HG SER A 9 -8.477 16.441 -3.215 1.00 1.00 H new ATOM 137 N PRO A 10 -6.861 12.276 -1.443 1.00 1.00 N ATOM 138 CA PRO A 10 -6.557 10.844 -1.303 1.00 1.00 C ATOM 139 C PRO A 10 -7.557 9.959 -2.014 1.00 1.00 C ATOM 140 O PRO A 10 -7.202 8.872 -2.455 1.00 1.00 O ATOM 141 CB PRO A 10 -6.592 10.622 0.208 1.00 1.00 C ATOM 142 CG PRO A 10 -7.435 11.770 0.772 1.00 1.00 C ATOM 143 CD PRO A 10 -7.097 12.928 -0.151 1.00 1.00 C ATOM 0 HA PRO A 10 -5.601 10.583 -1.758 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.032 9.655 0.452 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -5.587 10.630 0.629 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -8.499 11.536 0.753 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.176 11.990 1.807 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -7.913 13.648 -0.208 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.216 13.471 0.192 1.00 1.00 H new ATOM 151 N LYS A 11 -8.802 10.441 -2.178 1.00 1.00 N ATOM 152 CA LYS A 11 -9.898 9.755 -2.839 1.00 1.00 C ATOM 153 C LYS A 11 -9.572 9.297 -4.255 1.00 1.00 C ATOM 154 O LYS A 11 -9.995 8.238 -4.704 1.00 1.00 O ATOM 155 CB LYS A 11 -11.195 10.597 -2.756 1.00 1.00 C ATOM 156 CG LYS A 11 -11.226 11.811 -3.691 1.00 1.00 C ATOM 157 CD LYS A 11 -11.959 13.036 -3.122 1.00 1.00 C ATOM 158 CE LYS A 11 -11.985 14.158 -4.166 1.00 1.00 C ATOM 159 NZ LYS A 11 -11.985 15.506 -3.554 1.00 1.00 N ATOM 0 H LYS A 11 -9.071 11.362 -1.833 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.068 8.827 -2.293 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -12.045 9.955 -2.987 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.325 10.941 -1.730 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -10.201 12.095 -3.930 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -11.703 11.521 -4.627 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -12.977 12.764 -2.842 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -11.460 13.381 -2.216 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -11.119 14.060 -4.820 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -12.871 14.047 -4.791 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -12.353 16.198 -4.238 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -12.588 15.502 -2.706 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -11.014 15.766 -3.287 1.00 1.00 H new ATOM 173 N GLN A 12 -8.697 10.047 -4.952 1.00 1.00 N ATOM 174 CA GLN A 12 -8.244 9.729 -6.300 1.00 1.00 C ATOM 175 C GLN A 12 -7.493 8.412 -6.390 1.00 1.00 C ATOM 176 O GLN A 12 -7.466 7.747 -7.420 1.00 1.00 O ATOM 177 CB GLN A 12 -7.327 10.835 -6.898 1.00 1.00 C ATOM 178 CG GLN A 12 -7.872 12.283 -6.837 1.00 1.00 C ATOM 179 CD GLN A 12 -9.305 12.436 -7.343 1.00 1.00 C ATOM 180 OE1 GLN A 12 -10.179 12.870 -6.589 1.00 1.00 O ATOM 181 NE2 GLN A 12 -9.556 12.099 -8.624 1.00 1.00 N ATOM 0 H GLN A 12 -8.285 10.902 -4.579 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.167 9.655 -6.875 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.371 10.807 -6.375 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -7.128 10.588 -7.941 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -7.823 12.634 -5.806 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -7.220 12.929 -7.425 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -8.804 11.744 -9.215 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -10.498 12.200 -9.003 1.00 1.00 H new ATOM 190 N CYS A 13 -6.872 7.998 -5.278 1.00 1.00 N ATOM 191 CA CYS A 13 -6.131 6.755 -5.210 1.00 1.00 C ATOM 192 C CYS A 13 -6.924 5.639 -4.553 1.00 1.00 C ATOM 193 O CYS A 13 -6.491 4.489 -4.487 1.00 1.00 O ATOM 194 CB CYS A 13 -4.819 7.030 -4.467 1.00 1.00 C ATOM 195 SG CYS A 13 -3.628 5.648 -4.470 1.00 1.00 S ATOM 0 H CYS A 13 -6.876 8.524 -4.404 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.925 6.404 -6.221 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.342 7.902 -4.914 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.051 7.288 -3.434 1.00 1.00 H new ATOM 200 N LEU A 14 -8.159 5.925 -4.107 1.00 1.00 N ATOM 201 CA LEU A 14 -9.030 4.910 -3.540 1.00 1.00 C ATOM 202 C LEU A 14 -9.404 3.796 -4.528 1.00 1.00 C ATOM 203 O LEU A 14 -9.225 2.627 -4.174 1.00 1.00 O ATOM 204 CB LEU A 14 -10.268 5.547 -2.858 1.00 1.00 C ATOM 205 CG LEU A 14 -11.206 4.564 -2.125 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.500 3.826 -0.979 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.437 5.307 -1.586 1.00 1.00 C ATOM 0 H LEU A 14 -8.568 6.859 -4.133 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.452 4.408 -2.764 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -9.922 6.293 -2.143 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -10.846 6.076 -3.616 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.517 3.815 -2.854 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -11.203 3.147 -0.496 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.660 3.256 -1.376 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -10.135 4.550 -0.250 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -13.091 4.603 -1.071 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -12.118 6.082 -0.889 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -12.978 5.765 -2.415 1.00 1.00 H new ATOM 219 N PRO A 15 -9.865 4.022 -5.766 1.00 1.00 N ATOM 220 CA PRO A 15 -10.087 2.930 -6.703 1.00 1.00 C ATOM 221 C PRO A 15 -8.830 2.159 -7.128 1.00 1.00 C ATOM 222 O PRO A 15 -9.035 0.962 -7.305 1.00 1.00 O ATOM 223 CB PRO A 15 -10.887 3.555 -7.861 1.00 1.00 C ATOM 224 CG PRO A 15 -10.662 5.071 -7.776 1.00 1.00 C ATOM 225 CD PRO A 15 -10.208 5.333 -6.335 1.00 1.00 C ATOM 0 HA PRO A 15 -10.645 2.123 -6.227 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.549 3.166 -8.821 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.947 3.314 -7.775 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -9.907 5.397 -8.492 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.577 5.618 -8.006 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.348 6.003 -6.314 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.000 5.812 -5.759 1.00 1.00 H new ATOM 233 N PRO A 16 -7.578 2.613 -7.309 1.00 1.00 N ATOM 234 CA PRO A 16 -6.451 1.704 -7.502 1.00 1.00 C ATOM 235 C PRO A 16 -6.089 0.945 -6.252 1.00 1.00 C ATOM 236 O PRO A 16 -5.717 -0.215 -6.311 1.00 1.00 O ATOM 237 CB PRO A 16 -5.280 2.584 -7.961 1.00 1.00 C ATOM 238 CG PRO A 16 -5.724 4.026 -7.733 1.00 1.00 C ATOM 239 CD PRO A 16 -7.248 3.966 -7.741 1.00 1.00 C ATOM 0 HA PRO A 16 -6.707 0.939 -8.235 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.377 2.359 -7.393 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.048 2.408 -9.011 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.348 4.411 -6.785 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.349 4.685 -8.516 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.675 4.710 -7.068 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.645 4.170 -8.735 1.00 1.00 H new ATOM 247 N CYS A 17 -6.189 1.565 -5.077 1.00 1.00 N ATOM 248 CA CYS A 17 -5.941 0.895 -3.822 1.00 1.00 C ATOM 249 C CYS A 17 -6.855 -0.288 -3.636 1.00 1.00 C ATOM 250 O CYS A 17 -6.434 -1.424 -3.431 1.00 1.00 O ATOM 251 CB CYS A 17 -6.051 1.834 -2.602 1.00 1.00 C ATOM 252 SG CYS A 17 -4.514 2.763 -2.370 1.00 1.00 S ATOM 0 H CYS A 17 -6.445 2.547 -4.979 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.910 0.547 -3.876 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.882 2.525 -2.742 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.269 1.252 -1.707 1.00 1.00 H new ATOM 257 N LYS A 18 -8.156 -0.048 -3.787 1.00 1.00 N ATOM 258 CA LYS A 18 -9.161 -1.091 -3.818 1.00 1.00 C ATOM 259 C LYS A 18 -9.170 -1.949 -5.081 1.00 1.00 C ATOM 260 O LYS A 18 -9.933 -2.903 -5.214 1.00 1.00 O ATOM 261 CB LYS A 18 -10.542 -0.526 -3.386 1.00 1.00 C ATOM 262 CG LYS A 18 -11.442 -1.494 -2.581 1.00 1.00 C ATOM 263 CD LYS A 18 -12.402 -2.343 -3.440 1.00 1.00 C ATOM 264 CE LYS A 18 -12.401 -3.857 -3.184 1.00 1.00 C ATOM 265 NZ LYS A 18 -11.053 -4.411 -3.386 1.00 1.00 N ATOM 0 H LYS A 18 -8.540 0.891 -3.892 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.876 -1.831 -3.070 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.376 0.369 -2.787 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.083 -0.216 -4.280 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.806 -2.163 -2.001 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -12.029 -0.915 -1.868 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -13.415 -1.972 -3.285 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.158 -2.175 -4.489 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.736 -4.060 -2.167 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -13.106 -4.346 -3.856 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.111 -5.447 -3.461 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.645 -4.022 -4.260 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.448 -4.156 -2.579 1.00 1.00 H new ATOM 279 N ALA A 19 -8.308 -1.668 -6.062 1.00 1.00 N ATOM 280 CA ALA A 19 -8.177 -2.502 -7.242 1.00 1.00 C ATOM 281 C ALA A 19 -7.503 -3.809 -6.908 1.00 1.00 C ATOM 282 O ALA A 19 -8.058 -4.904 -6.936 1.00 1.00 O ATOM 283 CB ALA A 19 -7.347 -1.796 -8.333 1.00 1.00 C ATOM 0 H ALA A 19 -7.688 -0.858 -6.054 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.186 -2.689 -7.611 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.266 -2.445 -9.205 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.837 -0.865 -8.618 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.351 -1.578 -7.948 1.00 1.00 H new ATOM 289 N GLN A 20 -6.218 -3.633 -6.603 1.00 1.00 N ATOM 290 CA GLN A 20 -5.191 -4.610 -6.572 1.00 1.00 C ATOM 291 C GLN A 20 -4.642 -4.811 -5.181 1.00 1.00 C ATOM 292 O GLN A 20 -4.169 -5.889 -4.838 1.00 1.00 O ATOM 293 CB GLN A 20 -4.063 -4.233 -7.575 1.00 1.00 C ATOM 294 CG GLN A 20 -3.349 -2.888 -7.278 1.00 1.00 C ATOM 295 CD GLN A 20 -2.338 -2.421 -8.334 1.00 1.00 C ATOM 296 OE1 GLN A 20 -1.945 -1.255 -8.361 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.888 -3.333 -9.219 1.00 1.00 N ATOM 0 H GLN A 20 -5.863 -2.710 -6.352 1.00 1.00 H new ATOM 0 HA GLN A 20 -5.626 -5.562 -6.877 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.319 -5.030 -7.579 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -4.488 -4.189 -8.578 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -4.107 -2.114 -7.161 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -2.833 -2.976 -6.322 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -2.227 -4.294 -9.178 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -1.208 -3.062 -9.929 1.00 1.00 H new ATOM 306 N PHE A 21 -4.663 -3.762 -4.340 1.00 1.00 N ATOM 307 CA PHE A 21 -3.938 -3.776 -3.099 1.00 1.00 C ATOM 308 C PHE A 21 -4.733 -4.253 -1.894 1.00 1.00 C ATOM 309 O PHE A 21 -4.144 -4.726 -0.928 1.00 1.00 O ATOM 310 CB PHE A 21 -3.352 -2.361 -2.876 1.00 1.00 C ATOM 311 CG PHE A 21 -2.098 -2.156 -3.688 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.042 -3.087 -3.647 1.00 1.00 C ATOM 313 CD2 PHE A 21 -1.984 -1.046 -4.542 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.067 -2.941 -4.479 1.00 1.00 C ATOM 315 CE2 PHE A 21 -0.861 -0.894 -5.367 1.00 1.00 C ATOM 316 CZ PHE A 21 0.157 -1.842 -5.339 1.00 1.00 C ATOM 0 H PHE A 21 -5.181 -2.901 -4.516 1.00 1.00 H new ATOM 0 HA PHE A 21 -3.147 -4.520 -3.188 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.093 -1.610 -3.151 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.131 -2.219 -1.818 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -1.092 -3.922 -2.964 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.768 -0.304 -4.563 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.857 -3.677 -4.459 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.786 -0.041 -6.025 1.00 1.00 H new ATOM 0 HZ PHE A 21 1.017 -1.729 -5.982 1.00 1.00 H new ATOM 326 N GLY A 22 -6.076 -4.180 -1.889 1.00 1.00 N ATOM 327 CA GLY A 22 -6.806 -4.834 -0.815 1.00 1.00 C ATOM 328 C GLY A 22 -8.298 -4.728 -0.900 1.00 1.00 C ATOM 329 O GLY A 22 -8.879 -4.116 -1.796 1.00 1.00 O ATOM 0 H GLY A 22 -6.646 -3.698 -2.584 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -6.533 -5.889 -0.802 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.481 -4.409 0.135 1.00 1.00 H new ATOM 333 N ILE A 23 -8.993 -5.384 0.032 1.00 1.00 N ATOM 334 CA ILE A 23 -10.429 -5.423 0.154 1.00 1.00 C ATOM 335 C ILE A 23 -11.049 -4.114 0.605 1.00 1.00 C ATOM 336 O ILE A 23 -12.029 -3.653 0.024 1.00 1.00 O ATOM 337 CB ILE A 23 -10.844 -6.632 0.994 1.00 1.00 C ATOM 338 CG1 ILE A 23 -12.374 -6.779 0.986 1.00 1.00 C ATOM 339 CG2 ILE A 23 -10.266 -6.585 2.428 1.00 1.00 C ATOM 340 CD1 ILE A 23 -12.872 -8.127 1.516 1.00 1.00 C ATOM 0 H ILE A 23 -8.529 -5.930 0.758 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.844 -5.554 -0.846 1.00 1.00 H new ATOM 0 HB ILE A 23 -10.414 -7.523 0.536 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -12.809 -5.981 1.587 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -12.737 -6.644 -0.033 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -10.591 -7.466 2.981 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -9.177 -6.568 2.381 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -10.622 -5.688 2.934 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -13.961 -8.153 1.478 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -12.468 -8.931 0.901 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -12.542 -8.257 2.547 1.00 1.00 H new ATOM 352 N ARG A 24 -10.474 -3.477 1.625 1.00 1.00 N ATOM 353 CA ARG A 24 -10.957 -2.260 2.242 1.00 1.00 C ATOM 354 C ARG A 24 -9.851 -1.215 2.097 1.00 1.00 C ATOM 355 O ARG A 24 -9.866 -0.143 2.698 1.00 1.00 O ATOM 356 CB ARG A 24 -11.286 -2.681 3.700 1.00 1.00 C ATOM 357 CG ARG A 24 -11.541 -1.591 4.766 1.00 1.00 C ATOM 358 CD ARG A 24 -11.537 -2.126 6.204 1.00 1.00 C ATOM 359 NE ARG A 24 -10.188 -2.751 6.376 1.00 1.00 N ATOM 360 CZ ARG A 24 -10.016 -3.956 6.920 1.00 1.00 C ATOM 361 NH1 ARG A 24 -10.588 -4.297 8.061 1.00 1.00 N ATOM 362 NH2 ARG A 24 -9.186 -4.795 6.325 1.00 1.00 N ATOM 0 H ARG A 24 -9.617 -3.820 2.059 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.847 -1.809 1.802 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -12.170 -3.317 3.665 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -10.462 -3.300 4.056 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -10.778 -0.818 4.673 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.502 -1.117 4.566 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.696 -1.324 6.925 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.333 -2.855 6.357 1.00 1.00 H new ATOM 0 HE ARG A 24 -9.366 -2.234 6.064 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -11.182 -3.630 8.553 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -10.436 -5.228 8.450 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -8.699 -4.513 5.474 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -9.033 -5.724 6.716 1.00 1.00 H new ATOM 376 N ALA A 25 -8.861 -1.515 1.233 1.00 1.00 N ATOM 377 CA ALA A 25 -7.671 -0.717 1.040 1.00 1.00 C ATOM 378 C ALA A 25 -7.893 0.728 0.661 1.00 1.00 C ATOM 379 O ALA A 25 -8.829 1.098 -0.038 1.00 1.00 O ATOM 380 CB ALA A 25 -6.742 -1.369 0.004 1.00 1.00 C ATOM 0 H ALA A 25 -8.884 -2.346 0.642 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.214 -0.693 2.029 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.853 -0.752 -0.126 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.449 -2.360 0.351 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.265 -1.458 -0.948 1.00 1.00 H new ATOM 386 N GLY A 26 -6.995 1.599 1.150 1.00 1.00 N ATOM 387 CA GLY A 26 -7.248 3.027 1.173 1.00 1.00 C ATOM 388 C GLY A 26 -5.988 3.761 0.923 1.00 1.00 C ATOM 389 O GLY A 26 -4.932 3.171 0.759 1.00 1.00 O ATOM 0 H GLY A 26 -6.090 1.327 1.533 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -7.988 3.287 0.416 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.664 3.317 2.138 1.00 1.00 H new ATOM 393 N ALA A 27 -6.036 5.091 0.871 1.00 1.00 N ATOM 394 CA ALA A 27 -4.976 5.857 0.311 1.00 1.00 C ATOM 395 C ALA A 27 -4.794 7.127 1.084 1.00 1.00 C ATOM 396 O ALA A 27 -5.743 7.771 1.522 1.00 1.00 O ATOM 397 CB ALA A 27 -5.354 6.237 -1.112 1.00 1.00 C ATOM 0 H ALA A 27 -6.817 5.646 1.220 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.059 5.269 0.338 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -4.551 6.825 -1.557 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -5.510 5.333 -1.701 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -6.271 6.825 -1.100 1.00 1.00 H new ATOM 403 N LYS A 28 -3.532 7.520 1.252 1.00 1.00 N ATOM 404 CA LYS A 28 -3.132 8.814 1.720 1.00 1.00 C ATOM 405 C LYS A 28 -2.469 9.509 0.568 1.00 1.00 C ATOM 406 O LYS A 28 -1.735 8.894 -0.184 1.00 1.00 O ATOM 407 CB LYS A 28 -2.154 8.695 2.919 1.00 1.00 C ATOM 408 CG LYS A 28 -2.756 7.938 4.120 1.00 1.00 C ATOM 409 CD LYS A 28 -4.142 8.502 4.466 1.00 1.00 C ATOM 410 CE LYS A 28 -4.866 7.916 5.684 1.00 1.00 C ATOM 411 NZ LYS A 28 -4.079 8.090 6.921 1.00 1.00 N ATOM 0 H LYS A 28 -2.740 6.908 1.053 1.00 1.00 H new ATOM 0 HA LYS A 28 -3.997 9.377 2.071 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -1.249 8.184 2.592 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -1.858 9.694 3.239 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -2.836 6.876 3.886 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.095 8.026 4.982 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -4.038 9.576 4.622 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -4.785 8.367 3.597 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -5.836 8.400 5.798 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -5.056 6.855 5.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -4.722 8.157 7.735 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -3.445 7.275 7.047 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -3.514 8.961 6.854 1.00 1.00 H new ATOM 425 N CYS A 29 -2.728 10.811 0.400 1.00 1.00 N ATOM 426 CA CYS A 29 -2.012 11.617 -0.567 1.00 1.00 C ATOM 427 C CYS A 29 -0.955 12.432 0.146 1.00 1.00 C ATOM 428 O CYS A 29 -1.242 13.063 1.160 1.00 1.00 O ATOM 429 CB CYS A 29 -2.961 12.575 -1.333 1.00 1.00 C ATOM 430 SG CYS A 29 -2.181 13.311 -2.802 1.00 1.00 S ATOM 0 H CYS A 29 -3.434 11.322 0.930 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.554 10.943 -1.291 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.854 12.029 -1.636 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.286 13.370 -0.662 1.00 1.00 H new ATOM 435 N MET A 30 0.289 12.432 -0.326 1.00 1.00 N ATOM 436 CA MET A 30 1.299 13.325 0.185 1.00 1.00 C ATOM 437 C MET A 30 2.285 13.646 -0.903 1.00 1.00 C ATOM 438 O MET A 30 2.668 12.785 -1.689 1.00 1.00 O ATOM 439 CB MET A 30 2.059 12.700 1.371 1.00 1.00 C ATOM 440 CG MET A 30 3.021 13.643 2.119 1.00 1.00 C ATOM 441 SD MET A 30 3.866 12.840 3.510 1.00 1.00 S ATOM 442 CE MET A 30 4.790 14.330 3.984 1.00 1.00 C ATOM 0 H MET A 30 0.614 11.813 -1.069 1.00 1.00 H new ATOM 0 HA MET A 30 0.799 14.230 0.529 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.330 12.315 2.084 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.628 11.846 1.004 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.766 14.022 1.419 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.463 14.503 2.488 1.00 1.00 H new ATOM 0 HE1 MET A 30 5.416 14.110 4.849 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.419 14.648 3.152 1.00 1.00 H new ATOM 0 HE3 MET A 30 4.091 15.127 4.236 1.00 1.00 H new ATOM 452 N ASN A 31 2.688 14.924 -0.998 1.00 1.00 N ATOM 453 CA ASN A 31 3.627 15.446 -1.984 1.00 1.00 C ATOM 454 C ASN A 31 3.084 15.286 -3.405 1.00 1.00 C ATOM 455 O ASN A 31 3.807 15.156 -4.386 1.00 1.00 O ATOM 456 CB ASN A 31 5.028 14.809 -1.777 1.00 1.00 C ATOM 457 CG ASN A 31 6.177 15.743 -2.141 1.00 1.00 C ATOM 458 OD1 ASN A 31 6.928 16.156 -1.261 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.331 16.082 -3.435 1.00 1.00 N ATOM 0 H ASN A 31 2.350 15.645 -0.360 1.00 1.00 H new ATOM 0 HA ASN A 31 3.746 16.519 -1.837 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.131 14.507 -0.735 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.100 13.904 -2.380 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.092 16.702 -3.713 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.687 15.719 -4.138 1.00 1.00 H new ATOM 466 N GLY A 32 1.743 15.269 -3.497 1.00 1.00 N ATOM 467 CA GLY A 32 1.007 15.036 -4.733 1.00 1.00 C ATOM 468 C GLY A 32 0.920 13.598 -5.180 1.00 1.00 C ATOM 469 O GLY A 32 0.476 13.331 -6.293 1.00 1.00 O ATOM 0 H GLY A 32 1.136 15.421 -2.692 1.00 1.00 H new ATOM 0 HA2 GLY A 32 -0.005 15.421 -4.610 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.475 15.617 -5.528 1.00 1.00 H new ATOM 473 N LYS A 33 1.318 12.598 -4.365 1.00 1.00 N ATOM 474 CA LYS A 33 1.302 11.221 -4.787 1.00 1.00 C ATOM 475 C LYS A 33 0.857 10.316 -3.643 1.00 1.00 C ATOM 476 O LYS A 33 0.972 10.618 -2.456 1.00 1.00 O ATOM 477 CB LYS A 33 2.701 10.848 -5.360 1.00 1.00 C ATOM 478 CG LYS A 33 2.823 9.478 -6.053 1.00 1.00 C ATOM 479 CD LYS A 33 3.442 8.387 -5.157 1.00 1.00 C ATOM 480 CE LYS A 33 4.963 8.220 -5.312 1.00 1.00 C ATOM 481 NZ LYS A 33 5.290 7.441 -6.523 1.00 1.00 N ATOM 0 H LYS A 33 1.652 12.741 -3.412 1.00 1.00 H new ATOM 0 HA LYS A 33 0.573 11.076 -5.584 1.00 1.00 H new ATOM 0 HB2 LYS A 33 2.992 11.618 -6.075 1.00 1.00 H new ATOM 0 HB3 LYS A 33 3.423 10.882 -4.544 1.00 1.00 H new ATOM 0 HG2 LYS A 33 1.834 9.154 -6.375 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.431 9.587 -6.951 1.00 1.00 H new ATOM 0 HD2 LYS A 33 3.219 8.620 -4.116 1.00 1.00 H new ATOM 0 HD3 LYS A 33 2.960 7.435 -5.380 1.00 1.00 H new ATOM 0 HE2 LYS A 33 5.436 9.200 -5.367 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.369 7.719 -4.433 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.315 7.270 -6.560 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 4.788 6.531 -6.496 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 4.997 7.973 -7.367 1.00 1.00 H new ATOM 495 N CYS A 34 0.245 9.184 -4.001 1.00 1.00 N ATOM 496 CA CYS A 34 -0.356 8.234 -3.088 1.00 1.00 C ATOM 497 C CYS A 34 0.565 7.408 -2.211 1.00 1.00 C ATOM 498 O CYS A 34 1.703 7.089 -2.551 1.00 1.00 O ATOM 499 CB CYS A 34 -1.239 7.265 -3.896 1.00 1.00 C ATOM 500 SG CYS A 34 -2.354 6.160 -2.995 1.00 1.00 S ATOM 0 H CYS A 34 0.156 8.902 -4.977 1.00 1.00 H new ATOM 0 HA CYS A 34 -0.902 8.864 -2.386 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.843 7.860 -4.581 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.581 6.647 -4.506 1.00 1.00 H new ATOM 505 N LYS A 35 0.025 6.983 -1.059 1.00 1.00 N ATOM 506 CA LYS A 35 0.627 6.131 -0.079 1.00 1.00 C ATOM 507 C LYS A 35 -0.499 5.293 0.452 1.00 1.00 C ATOM 508 O LYS A 35 -1.265 5.665 1.337 1.00 1.00 O ATOM 509 CB LYS A 35 1.425 6.876 1.011 1.00 1.00 C ATOM 510 CG LYS A 35 2.815 7.278 0.488 1.00 1.00 C ATOM 511 CD LYS A 35 3.801 7.755 1.566 1.00 1.00 C ATOM 512 CE LYS A 35 3.615 9.222 1.960 1.00 1.00 C ATOM 513 NZ LYS A 35 4.711 9.669 2.853 1.00 1.00 N ATOM 0 H LYS A 35 -0.918 7.260 -0.788 1.00 1.00 H new ATOM 0 HA LYS A 35 1.405 5.512 -0.526 1.00 1.00 H new ATOM 0 HB2 LYS A 35 0.878 7.765 1.325 1.00 1.00 H new ATOM 0 HB3 LYS A 35 1.532 6.240 1.890 1.00 1.00 H new ATOM 0 HG2 LYS A 35 3.252 6.425 -0.031 1.00 1.00 H new ATOM 0 HG3 LYS A 35 2.694 8.072 -0.249 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.686 7.132 2.453 1.00 1.00 H new ATOM 0 HD3 LYS A 35 4.819 7.611 1.205 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.592 9.844 1.065 1.00 1.00 H new ATOM 0 HE3 LYS A 35 2.656 9.350 2.462 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.548 10.656 3.136 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 4.736 9.066 3.700 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 5.619 9.598 2.351 1.00 1.00 H new ATOM 527 N CYS A 36 -0.646 4.147 -0.195 1.00 1.00 N ATOM 528 CA CYS A 36 -1.704 3.165 -0.064 1.00 1.00 C ATOM 529 C CYS A 36 -1.589 2.261 1.158 1.00 1.00 C ATOM 530 O CYS A 36 -0.513 1.754 1.493 1.00 1.00 O ATOM 531 CB CYS A 36 -1.742 2.317 -1.351 1.00 1.00 C ATOM 532 SG CYS A 36 -3.261 1.361 -1.615 1.00 1.00 S ATOM 0 H CYS A 36 0.040 3.856 -0.891 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.632 3.718 0.083 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.597 2.979 -2.205 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -0.898 1.627 -1.335 1.00 1.00 H new ATOM 537 N TYR A 37 -2.713 2.006 1.848 1.00 1.00 N ATOM 538 CA TYR A 37 -2.853 1.095 2.956 1.00 1.00 C ATOM 539 C TYR A 37 -3.461 -0.168 2.393 1.00 1.00 C ATOM 540 O TYR A 37 -4.659 -0.160 2.117 1.00 1.00 O ATOM 541 CB TYR A 37 -3.862 1.646 3.993 1.00 1.00 C ATOM 542 CG TYR A 37 -3.373 2.829 4.798 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.068 3.364 4.731 1.00 1.00 C ATOM 544 CD2 TYR A 37 -4.276 3.392 5.714 1.00 1.00 C ATOM 545 CE1 TYR A 37 -1.684 4.425 5.561 1.00 1.00 C ATOM 546 CE2 TYR A 37 -3.896 4.451 6.546 1.00 1.00 C ATOM 547 CZ TYR A 37 -2.598 4.965 6.467 1.00 1.00 C ATOM 548 OH TYR A 37 -2.198 6.015 7.320 1.00 1.00 O ATOM 0 H TYR A 37 -3.593 2.468 1.619 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.885 0.941 3.433 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.775 1.934 3.471 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -4.127 0.843 4.681 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -1.357 2.950 4.031 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -5.281 3.001 5.778 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -0.682 4.824 5.500 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -4.603 4.870 7.247 1.00 1.00 H new ATOM 0 HH TYR A 37 -1.505 6.549 6.879 1.00 1.00 H new ATOM 558 N PRO A 38 -2.735 -1.246 2.148 1.00 1.00 N ATOM 559 CA PRO A 38 -3.287 -2.403 1.474 1.00 1.00 C ATOM 560 C PRO A 38 -3.993 -3.341 2.444 1.00 1.00 C ATOM 561 O PRO A 38 -3.472 -4.408 2.762 1.00 1.00 O ATOM 562 CB PRO A 38 -2.006 -3.024 0.885 1.00 1.00 C ATOM 563 CG PRO A 38 -0.937 -2.790 1.966 1.00 1.00 C ATOM 564 CD PRO A 38 -1.368 -1.475 2.621 1.00 1.00 C ATOM 0 HA PRO A 38 -4.056 -2.177 0.735 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.137 -4.086 0.679 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.730 -2.549 -0.056 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.911 -3.607 2.687 1.00 1.00 H new ATOM 0 HG3 PRO A 38 0.061 -2.714 1.533 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -1.333 -1.546 3.708 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.709 -0.656 2.333 1.00 1.00 H new