USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0318 USER MOD Single : A 14 GLN : amide:sc= 0.0792 K(o=0.079,f=-3.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 25:sc= -0.443 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 25 ASN : amide:sc= -0.113 X(o=-0.11,f=-0.04) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.191 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 2.998 8.454 -0.907 1.00 0.00 N ATOM 26 CA CYS A 2 2.456 7.158 -0.395 1.00 0.00 C ATOM 27 C CYS A 2 1.247 6.708 -1.229 1.00 0.00 C ATOM 28 O CYS A 2 0.725 7.456 -2.036 1.00 0.00 O ATOM 29 CB CYS A 2 2.047 7.432 1.056 1.00 0.00 C ATOM 30 SG CYS A 2 0.849 8.794 1.124 1.00 0.00 S ATOM 0 HA CYS A 2 3.192 6.357 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.612 6.534 1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.927 7.682 1.648 1.00 0.00 H new ATOM 35 N LEU A 3 0.804 5.490 -1.039 1.00 0.00 N ATOM 36 CA LEU A 3 -0.370 4.981 -1.819 1.00 0.00 C ATOM 37 C LEU A 3 -1.681 5.360 -1.115 1.00 0.00 C ATOM 38 O LEU A 3 -1.798 5.213 0.086 1.00 0.00 O ATOM 39 CB LEU A 3 -0.203 3.456 -1.855 1.00 0.00 C ATOM 40 CG LEU A 3 1.158 3.091 -2.461 1.00 0.00 C ATOM 41 CD1 LEU A 3 1.883 2.112 -1.536 1.00 0.00 C ATOM 42 CD2 LEU A 3 0.951 2.441 -3.830 1.00 0.00 C ATOM 0 H LEU A 3 1.204 4.825 -0.377 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.410 5.408 -2.821 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.282 3.049 -0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.004 3.008 -2.443 1.00 0.00 H new ATOM 0 HG LEU A 3 1.757 3.994 -2.575 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.850 1.853 -1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.033 2.576 -0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.284 1.209 -1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.919 2.182 -4.260 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.351 1.538 -3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.436 3.139 -4.490 1.00 0.00 H new ATOM 54 N PRO A 4 -2.629 5.837 -1.889 1.00 0.00 N ATOM 55 CA PRO A 4 -3.948 6.245 -1.328 1.00 0.00 C ATOM 56 C PRO A 4 -4.727 5.025 -0.807 1.00 0.00 C ATOM 57 O PRO A 4 -4.312 3.898 -0.998 1.00 0.00 O ATOM 58 CB PRO A 4 -4.659 6.892 -2.518 1.00 0.00 C ATOM 59 CG PRO A 4 -4.008 6.292 -3.720 1.00 0.00 C ATOM 60 CD PRO A 4 -2.574 6.036 -3.345 1.00 0.00 C ATOM 0 HA PRO A 4 -3.858 6.918 -0.475 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.729 6.683 -2.501 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.545 7.976 -2.506 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.505 5.366 -4.009 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.071 6.967 -4.573 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.176 5.159 -3.855 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.933 6.877 -3.611 1.00 0.00 H new ATOM 68 N PRO A 5 -5.836 5.297 -0.151 1.00 0.00 N ATOM 69 CA PRO A 5 -6.676 4.206 0.413 1.00 0.00 C ATOM 70 C PRO A 5 -7.355 3.402 -0.703 1.00 0.00 C ATOM 71 O PRO A 5 -8.044 3.951 -1.542 1.00 0.00 O ATOM 72 CB PRO A 5 -7.702 4.951 1.268 1.00 0.00 C ATOM 73 CG PRO A 5 -7.772 6.322 0.679 1.00 0.00 C ATOM 74 CD PRO A 5 -6.408 6.624 0.120 1.00 0.00 C ATOM 0 HA PRO A 5 -6.102 3.478 0.986 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.674 4.458 1.238 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.395 4.985 2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.530 6.369 -0.103 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.050 7.055 1.436 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.472 7.225 -0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.800 7.184 0.831 1.00 0.00 H new ATOM 82 N GLY A 6 -7.163 2.102 -0.716 1.00 0.00 N ATOM 83 CA GLY A 6 -7.797 1.259 -1.774 1.00 0.00 C ATOM 84 C GLY A 6 -6.741 0.764 -2.779 1.00 0.00 C ATOM 85 O GLY A 6 -7.076 0.151 -3.774 1.00 0.00 O ATOM 0 H GLY A 6 -6.595 1.592 -0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -8.298 0.406 -1.315 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.561 1.835 -2.296 1.00 0.00 H new ATOM 89 N LYS A 7 -5.475 1.018 -2.532 1.00 0.00 N ATOM 90 CA LYS A 7 -4.416 0.548 -3.481 1.00 0.00 C ATOM 91 C LYS A 7 -3.975 -0.872 -3.105 1.00 0.00 C ATOM 92 O LYS A 7 -4.067 -1.257 -1.958 1.00 0.00 O ATOM 93 CB LYS A 7 -3.257 1.536 -3.318 1.00 0.00 C ATOM 94 CG LYS A 7 -3.445 2.713 -4.278 1.00 0.00 C ATOM 95 CD LYS A 7 -2.241 2.807 -5.222 1.00 0.00 C ATOM 96 CE LYS A 7 -2.614 2.228 -6.592 1.00 0.00 C ATOM 97 NZ LYS A 7 -1.312 1.987 -7.277 1.00 0.00 N ATOM 0 H LYS A 7 -5.132 1.528 -1.718 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.769 0.513 -4.512 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.215 1.896 -2.290 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.309 1.037 -3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.361 2.582 -4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.551 3.640 -3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.930 3.846 -5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.395 2.262 -4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.182 1.304 -6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.235 2.922 -7.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.485 1.590 -8.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.796 2.885 -7.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.745 1.317 -6.719 1.00 0.00 H new ATOM 111 N PRO A 8 -3.509 -1.609 -4.086 1.00 0.00 N ATOM 112 CA PRO A 8 -3.058 -3.004 -3.841 1.00 0.00 C ATOM 113 C PRO A 8 -1.748 -3.027 -3.042 1.00 0.00 C ATOM 114 O PRO A 8 -0.826 -2.284 -3.320 1.00 0.00 O ATOM 115 CB PRO A 8 -2.854 -3.567 -5.248 1.00 0.00 C ATOM 116 CG PRO A 8 -2.598 -2.370 -6.107 1.00 0.00 C ATOM 117 CD PRO A 8 -3.360 -1.221 -5.496 1.00 0.00 C ATOM 0 HA PRO A 8 -3.770 -3.583 -3.253 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.015 -4.262 -5.278 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.734 -4.115 -5.586 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.532 -2.147 -6.150 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.928 -2.551 -7.130 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.816 -0.282 -5.597 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.328 -1.082 -5.977 1.00 0.00 H new ATOM 125 N CYS A 9 -1.666 -3.883 -2.050 1.00 0.00 N ATOM 126 CA CYS A 9 -0.424 -3.973 -1.223 1.00 0.00 C ATOM 127 C CYS A 9 0.095 -5.418 -1.210 1.00 0.00 C ATOM 128 O CYS A 9 -0.671 -6.361 -1.254 1.00 0.00 O ATOM 129 CB CYS A 9 -0.852 -3.538 0.183 1.00 0.00 C ATOM 130 SG CYS A 9 0.412 -4.027 1.387 1.00 0.00 S ATOM 0 H CYS A 9 -2.410 -4.525 -1.778 1.00 0.00 H new ATOM 0 HA CYS A 9 0.382 -3.350 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.996 -2.458 0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.808 -3.994 0.440 1.00 0.00 H new ATOM 135 N TYR A 10 1.392 -5.596 -1.146 1.00 0.00 N ATOM 136 CA TYR A 10 1.965 -6.980 -1.128 1.00 0.00 C ATOM 137 C TYR A 10 2.386 -7.369 0.297 1.00 0.00 C ATOM 138 O TYR A 10 2.340 -6.564 1.209 1.00 0.00 O ATOM 139 CB TYR A 10 3.189 -6.921 -2.053 1.00 0.00 C ATOM 140 CG TYR A 10 2.761 -6.888 -3.511 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.429 -7.147 -3.875 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.707 -6.592 -4.499 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.052 -7.111 -5.223 1.00 0.00 C ATOM 144 CE2 TYR A 10 3.328 -6.556 -5.846 1.00 0.00 C ATOM 145 CZ TYR A 10 2.002 -6.815 -6.208 1.00 0.00 C ATOM 146 OH TYR A 10 1.629 -6.779 -7.537 1.00 0.00 O ATOM 0 H TYR A 10 2.079 -4.843 -1.105 1.00 0.00 H new ATOM 0 HA TYR A 10 1.241 -7.725 -1.457 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.782 -6.036 -1.823 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.827 -7.787 -1.876 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.696 -7.374 -3.115 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.731 -6.391 -4.222 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.028 -7.312 -5.503 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.060 -6.328 -6.607 1.00 0.00 H new ATOM 0 HH TYR A 10 2.408 -6.558 -8.089 1.00 0.00 H new ATOM 156 N GLY A 11 2.787 -8.602 0.491 1.00 0.00 N ATOM 157 CA GLY A 11 3.205 -9.062 1.852 1.00 0.00 C ATOM 158 C GLY A 11 4.541 -8.416 2.236 1.00 0.00 C ATOM 159 O GLY A 11 4.588 -7.279 2.665 1.00 0.00 O ATOM 0 H GLY A 11 2.843 -9.313 -0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.441 -8.800 2.584 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.300 -10.148 1.865 1.00 0.00 H new ATOM 163 N ALA A 12 5.628 -9.137 2.087 1.00 0.00 N ATOM 164 CA ALA A 12 6.966 -8.567 2.446 1.00 0.00 C ATOM 165 C ALA A 12 7.773 -8.234 1.180 1.00 0.00 C ATOM 166 O ALA A 12 8.983 -8.364 1.156 1.00 0.00 O ATOM 167 CB ALA A 12 7.657 -9.666 3.256 1.00 0.00 C ATOM 0 H ALA A 12 5.646 -10.093 1.733 1.00 0.00 H new ATOM 0 HA ALA A 12 6.878 -7.637 3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.648 -9.327 3.559 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.064 -9.892 4.142 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.752 -10.563 2.645 1.00 0.00 H new ATOM 173 N THR A 13 7.113 -7.803 0.131 1.00 0.00 N ATOM 174 CA THR A 13 7.841 -7.458 -1.129 1.00 0.00 C ATOM 175 C THR A 13 7.227 -6.198 -1.755 1.00 0.00 C ATOM 176 O THR A 13 6.451 -6.270 -2.688 1.00 0.00 O ATOM 177 CB THR A 13 7.659 -8.670 -2.051 1.00 0.00 C ATOM 178 OG1 THR A 13 8.055 -9.852 -1.366 1.00 0.00 O ATOM 179 CG2 THR A 13 8.518 -8.495 -3.307 1.00 0.00 C ATOM 0 H THR A 13 6.102 -7.676 0.094 1.00 0.00 H new ATOM 0 HA THR A 13 8.896 -7.248 -0.954 1.00 0.00 H new ATOM 0 HB THR A 13 6.611 -8.750 -2.339 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.937 -10.626 -1.955 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.387 -9.357 -3.960 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.212 -7.591 -3.834 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.567 -8.412 -3.022 1.00 0.00 H new ATOM 187 N GLN A 14 7.568 -5.042 -1.238 1.00 0.00 N ATOM 188 CA GLN A 14 7.009 -3.771 -1.791 1.00 0.00 C ATOM 189 C GLN A 14 7.844 -2.573 -1.318 1.00 0.00 C ATOM 190 O GLN A 14 7.927 -2.294 -0.136 1.00 0.00 O ATOM 191 CB GLN A 14 5.583 -3.695 -1.232 1.00 0.00 C ATOM 192 CG GLN A 14 4.884 -2.450 -1.783 1.00 0.00 C ATOM 193 CD GLN A 14 3.365 -2.627 -1.692 1.00 0.00 C ATOM 194 OE1 GLN A 14 2.780 -3.370 -2.457 1.00 0.00 O ATOM 195 NE2 GLN A 14 2.696 -1.969 -0.783 1.00 0.00 N ATOM 0 H GLN A 14 8.211 -4.925 -0.455 1.00 0.00 H new ATOM 0 HA GLN A 14 7.021 -3.750 -2.881 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.025 -4.590 -1.507 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.609 -3.658 -0.143 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.191 -1.569 -1.219 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.179 -2.284 -2.819 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.186 -1.346 -0.141 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.684 -2.079 -0.715 1.00 0.00 H new ATOM 204 N LYS A 15 8.461 -1.862 -2.235 1.00 0.00 N ATOM 205 CA LYS A 15 9.289 -0.678 -1.836 1.00 0.00 C ATOM 206 C LYS A 15 8.449 0.612 -1.829 1.00 0.00 C ATOM 207 O LYS A 15 8.975 1.706 -1.917 1.00 0.00 O ATOM 208 CB LYS A 15 10.403 -0.596 -2.885 1.00 0.00 C ATOM 209 CG LYS A 15 11.550 0.272 -2.351 1.00 0.00 C ATOM 210 CD LYS A 15 12.871 -0.497 -2.453 1.00 0.00 C ATOM 211 CE LYS A 15 13.587 -0.117 -3.754 1.00 0.00 C ATOM 212 NZ LYS A 15 15.013 -0.501 -3.540 1.00 0.00 N ATOM 0 H LYS A 15 8.427 -2.050 -3.237 1.00 0.00 H new ATOM 0 HA LYS A 15 9.685 -0.786 -0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.769 -1.595 -3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.014 -0.173 -3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.613 1.199 -2.921 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.358 0.548 -1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.505 -0.267 -1.597 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.682 -1.570 -2.430 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.161 -0.645 -4.607 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.492 0.949 -3.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.566 -0.270 -4.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.395 0.022 -2.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.073 -1.523 -3.354 1.00 0.00 H new ATOM 226 N ILE A 16 7.151 0.488 -1.717 1.00 0.00 N ATOM 227 CA ILE A 16 6.271 1.695 -1.691 1.00 0.00 C ATOM 228 C ILE A 16 5.281 1.585 -0.515 1.00 0.00 C ATOM 229 O ILE A 16 4.360 0.791 -0.546 1.00 0.00 O ATOM 230 CB ILE A 16 5.554 1.703 -3.055 1.00 0.00 C ATOM 231 CG1 ILE A 16 4.720 2.981 -3.192 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.642 0.481 -3.195 1.00 0.00 C ATOM 233 CD1 ILE A 16 5.600 4.117 -3.722 1.00 0.00 C ATOM 0 H ILE A 16 6.660 -0.403 -1.642 1.00 0.00 H new ATOM 0 HA ILE A 16 6.822 2.624 -1.543 1.00 0.00 H new ATOM 0 HB ILE A 16 6.308 1.669 -3.842 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.883 2.810 -3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.297 3.256 -2.226 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.146 0.507 -4.165 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.238 -0.428 -3.116 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.893 0.494 -2.404 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.004 5.024 -3.818 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.422 4.295 -3.028 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.002 3.842 -4.697 1.00 0.00 H new ATOM 245 N PRO A 17 5.523 2.382 0.500 1.00 0.00 N ATOM 246 CA PRO A 17 4.660 2.364 1.710 1.00 0.00 C ATOM 247 C PRO A 17 3.304 3.026 1.438 1.00 0.00 C ATOM 248 O PRO A 17 3.213 4.002 0.714 1.00 0.00 O ATOM 249 CB PRO A 17 5.458 3.172 2.729 1.00 0.00 C ATOM 250 CG PRO A 17 6.331 4.072 1.912 1.00 0.00 C ATOM 251 CD PRO A 17 6.613 3.360 0.617 1.00 0.00 C ATOM 0 HA PRO A 17 4.432 1.353 2.046 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.799 3.746 3.380 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.052 2.521 3.370 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.836 5.025 1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.259 4.292 2.440 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.619 4.052 -0.225 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.587 2.871 0.635 1.00 0.00 H new ATOM 259 N CYS A 18 2.255 2.510 2.027 1.00 0.00 N ATOM 260 CA CYS A 18 0.900 3.113 1.827 1.00 0.00 C ATOM 261 C CYS A 18 0.783 4.393 2.662 1.00 0.00 C ATOM 262 O CYS A 18 1.501 4.575 3.627 1.00 0.00 O ATOM 263 CB CYS A 18 -0.096 2.059 2.331 1.00 0.00 C ATOM 264 SG CYS A 18 0.273 0.446 1.590 1.00 0.00 S ATOM 0 H CYS A 18 2.278 1.695 2.640 1.00 0.00 H new ATOM 0 HA CYS A 18 0.713 3.376 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.044 1.989 3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.113 2.359 2.079 1.00 0.00 H new ATOM 269 N CYS A 19 -0.116 5.279 2.309 1.00 0.00 N ATOM 270 CA CYS A 19 -0.275 6.542 3.100 1.00 0.00 C ATOM 271 C CYS A 19 -0.588 6.202 4.566 1.00 0.00 C ATOM 272 O CYS A 19 -0.192 6.909 5.473 1.00 0.00 O ATOM 273 CB CYS A 19 -1.444 7.289 2.451 1.00 0.00 C ATOM 274 SG CYS A 19 -0.945 7.910 0.822 1.00 0.00 S ATOM 0 H CYS A 19 -0.745 5.184 1.511 1.00 0.00 H new ATOM 0 HA CYS A 19 0.631 7.148 3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.302 6.624 2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.756 8.118 3.087 1.00 0.00 H new ATOM 279 N GLY A 20 -1.279 5.110 4.796 1.00 0.00 N ATOM 280 CA GLY A 20 -1.606 4.694 6.189 1.00 0.00 C ATOM 281 C GLY A 20 -0.893 3.373 6.488 1.00 0.00 C ATOM 282 O GLY A 20 0.254 3.359 6.895 1.00 0.00 O ATOM 0 H GLY A 20 -1.631 4.487 4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.291 5.462 6.896 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.683 4.576 6.305 1.00 0.00 H new ATOM 286 N VAL A 21 -1.562 2.266 6.283 1.00 0.00 N ATOM 287 CA VAL A 21 -0.927 0.930 6.549 1.00 0.00 C ATOM 288 C VAL A 21 -1.393 -0.091 5.506 1.00 0.00 C ATOM 289 O VAL A 21 -2.188 0.209 4.637 1.00 0.00 O ATOM 290 CB VAL A 21 -1.397 0.502 7.952 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.391 -0.487 8.546 1.00 0.00 C ATOM 292 CG2 VAL A 21 -1.506 1.718 8.884 1.00 0.00 C ATOM 0 H VAL A 21 -2.523 2.226 5.942 1.00 0.00 H new ATOM 0 HA VAL A 21 0.160 0.988 6.493 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.378 0.036 7.860 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.722 -0.791 9.539 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.320 -1.364 7.903 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.587 -0.011 8.620 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.839 1.392 9.869 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.531 2.198 8.971 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.225 2.428 8.474 1.00 0.00 H new ATOM 302 N CYS A 22 -0.907 -1.302 5.593 1.00 0.00 N ATOM 303 CA CYS A 22 -1.323 -2.356 4.617 1.00 0.00 C ATOM 304 C CYS A 22 -2.314 -3.322 5.280 1.00 0.00 C ATOM 305 O CYS A 22 -1.986 -3.996 6.239 1.00 0.00 O ATOM 306 CB CYS A 22 -0.033 -3.085 4.228 1.00 0.00 C ATOM 307 SG CYS A 22 0.558 -2.450 2.639 1.00 0.00 S ATOM 0 H CYS A 22 -0.238 -1.608 6.299 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.822 -1.935 3.744 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.726 -2.939 4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.215 -4.158 4.159 1.00 0.00 H new ATOM 312 N SER A 23 -3.526 -3.392 4.778 1.00 0.00 N ATOM 313 CA SER A 23 -4.540 -4.312 5.385 1.00 0.00 C ATOM 314 C SER A 23 -5.285 -5.087 4.294 1.00 0.00 C ATOM 315 O SER A 23 -5.799 -4.508 3.353 1.00 0.00 O ATOM 316 CB SER A 23 -5.504 -3.398 6.148 1.00 0.00 C ATOM 317 OG SER A 23 -6.053 -2.437 5.254 1.00 0.00 O ATOM 0 H SER A 23 -3.855 -2.853 3.977 1.00 0.00 H new ATOM 0 HA SER A 23 -4.078 -5.054 6.037 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.302 -3.988 6.599 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.980 -2.896 6.961 1.00 0.00 H new ATOM 0 HG SER A 23 -6.029 -2.789 4.340 1.00 0.00 H new ATOM 323 N HIS A 24 -5.346 -6.396 4.418 1.00 0.00 N ATOM 324 CA HIS A 24 -6.055 -7.236 3.396 1.00 0.00 C ATOM 325 C HIS A 24 -5.546 -6.905 1.983 1.00 0.00 C ATOM 326 O HIS A 24 -6.318 -6.610 1.088 1.00 0.00 O ATOM 327 CB HIS A 24 -7.540 -6.878 3.549 1.00 0.00 C ATOM 328 CG HIS A 24 -8.387 -7.972 2.953 1.00 0.00 C ATOM 329 ND1 HIS A 24 -9.072 -7.811 1.760 1.00 0.00 N ATOM 330 CD2 HIS A 24 -8.668 -9.249 3.375 1.00 0.00 C ATOM 331 CE1 HIS A 24 -9.724 -8.959 1.506 1.00 0.00 C ATOM 332 NE2 HIS A 24 -9.513 -9.870 2.459 1.00 0.00 N ATOM 0 H HIS A 24 -4.932 -6.920 5.189 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.882 -8.302 3.542 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.786 -6.747 4.603 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.749 -5.931 3.052 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.291 -9.702 4.280 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.343 -9.124 0.637 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.890 -10.817 2.506 1.00 0.00 H new ATOM 340 N ASN A 25 -4.247 -6.949 1.787 1.00 0.00 N ATOM 341 CA ASN A 25 -3.659 -6.636 0.445 1.00 0.00 C ATOM 342 C ASN A 25 -4.119 -5.246 -0.026 1.00 0.00 C ATOM 343 O ASN A 25 -4.418 -5.043 -1.189 1.00 0.00 O ATOM 344 CB ASN A 25 -4.180 -7.737 -0.489 1.00 0.00 C ATOM 345 CG ASN A 25 -3.167 -7.989 -1.609 1.00 0.00 C ATOM 346 OD1 ASN A 25 -3.190 -7.325 -2.626 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.273 -8.928 -1.463 1.00 0.00 N ATOM 0 H ASN A 25 -3.565 -7.190 2.506 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.569 -6.612 0.465 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.349 -8.655 0.074 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.140 -7.442 -0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.593 -9.105 -2.203 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.254 -9.485 -0.609 1.00 0.00 H new ATOM 354 N LYS A 26 -4.179 -4.288 0.872 1.00 0.00 N ATOM 355 CA LYS A 26 -4.621 -2.914 0.478 1.00 0.00 C ATOM 356 C LYS A 26 -3.828 -1.842 1.234 1.00 0.00 C ATOM 357 O LYS A 26 -3.230 -2.106 2.259 1.00 0.00 O ATOM 358 CB LYS A 26 -6.102 -2.845 0.859 1.00 0.00 C ATOM 359 CG LYS A 26 -6.759 -1.674 0.131 1.00 0.00 C ATOM 360 CD LYS A 26 -8.018 -2.157 -0.595 1.00 0.00 C ATOM 361 CE LYS A 26 -7.625 -3.111 -1.728 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.908 -3.480 -2.391 1.00 0.00 N ATOM 0 H LYS A 26 -3.941 -4.400 1.858 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.458 -2.730 -0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.601 -3.778 0.595 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.206 -2.722 1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.017 -0.890 0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.060 -1.239 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.682 -2.663 0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.567 -1.306 -0.997 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.944 -2.630 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.114 -3.993 -1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.717 -4.132 -3.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.534 -3.943 -1.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.369 -2.622 -2.756 1.00 0.00 H new ATOM 376 N CYS A 27 -3.836 -0.630 0.735 1.00 0.00 N ATOM 377 CA CYS A 27 -3.102 0.483 1.412 1.00 0.00 C ATOM 378 C CYS A 27 -4.102 1.430 2.073 1.00 0.00 C ATOM 379 O CYS A 27 -4.774 2.178 1.400 1.00 0.00 O ATOM 380 CB CYS A 27 -2.370 1.223 0.292 1.00 0.00 C ATOM 381 SG CYS A 27 -0.821 0.376 -0.111 1.00 0.00 S ATOM 0 H CYS A 27 -4.324 -0.363 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.421 0.116 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.004 1.277 -0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.163 2.248 0.599 1.00 0.00 H new ATOM 386 N THR A 28 -4.208 1.413 3.376 1.00 0.00 N ATOM 387 CA THR A 28 -5.176 2.331 4.057 1.00 0.00 C ATOM 388 C THR A 28 -4.505 3.685 4.361 1.00 0.00 C ATOM 389 O THR A 28 -4.862 4.299 5.353 1.00 0.00 O ATOM 390 CB THR A 28 -5.589 1.608 5.349 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.432 1.158 6.040 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.477 0.413 5.002 1.00 0.00 C ATOM 393 OXT THR A 28 -3.653 4.090 3.585 1.00 0.00 O ATOM 0 H THR A 28 -3.671 0.808 3.997 1.00 0.00 H new ATOM 0 HA THR A 28 -6.044 2.550 3.435 1.00 0.00 H new ATOM 0 HB THR A 28 -6.141 2.298 5.988 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.700 0.699 6.863 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.770 -0.100 5.918 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.368 0.761 4.480 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.927 -0.275 4.361 1.00 0.00 H new