USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 224 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 3 THR OG1 : rot 32:sc= 0.172 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 7 THR OG1 : rot -19:sc= 1 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 114:sc= 0.538 USER MOD Single : A 25 MET CE :methyl 180:sc=-0.00895 (180deg=-0.00895) USER MOD Single : A 27 SER OG : rot 91:sc= 1.29 USER MOD Single : A 29 GLN : amide:sc= 0.285 X(o=0.28,f=-0.048) USER MOD Single : A 32 THR OG1 : rot -5:sc= 0.843 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -10.779 5.480 -1.779 1.00 0.00 N ATOM 21 CA THR A 3 -10.200 4.181 -1.338 1.00 0.00 C ATOM 22 C THR A 3 -10.384 3.087 -2.425 1.00 0.00 C ATOM 23 O THR A 3 -11.508 2.690 -2.743 1.00 0.00 O ATOM 24 CB THR A 3 -10.820 3.803 0.031 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.640 4.870 0.962 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.169 2.592 0.684 1.00 0.00 C ATOM 0 HA THR A 3 -9.122 4.271 -1.204 1.00 0.00 H new ATOM 0 HB THR A 3 -11.866 3.588 -0.186 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.649 5.726 0.485 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.655 2.388 1.638 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.274 1.726 0.030 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.111 2.794 0.852 1.00 0.00 H new ATOM 34 N GLY A 4 -9.256 2.618 -2.973 1.00 0.00 N ATOM 35 CA GLY A 4 -9.243 1.616 -4.058 1.00 0.00 C ATOM 36 C GLY A 4 -8.934 0.182 -3.582 1.00 0.00 C ATOM 37 O GLY A 4 -7.747 -0.081 -3.368 1.00 0.00 O ATOM 0 H GLY A 4 -8.326 2.919 -2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.213 1.622 -4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.501 1.909 -4.801 1.00 0.00 H new ATOM 41 N PRO A 5 -9.899 -0.767 -3.431 1.00 0.00 N ATOM 42 CA PRO A 5 -9.597 -2.158 -2.966 1.00 0.00 C ATOM 43 C PRO A 5 -9.009 -3.090 -4.060 1.00 0.00 C ATOM 44 O PRO A 5 -9.663 -3.392 -5.062 1.00 0.00 O ATOM 45 CB PRO A 5 -10.990 -2.641 -2.464 1.00 0.00 C ATOM 46 CG PRO A 5 -12.007 -1.873 -3.337 1.00 0.00 C ATOM 47 CD PRO A 5 -11.353 -0.494 -3.519 1.00 0.00 C ATOM 0 HA PRO A 5 -8.813 -2.178 -2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.102 -3.719 -2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.129 -2.419 -1.406 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.170 -2.369 -4.294 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.978 -1.795 -2.848 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.618 -0.051 -4.479 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.675 0.204 -2.746 1.00 0.00 H new ATOM 55 N GLN A 6 -7.779 -3.570 -3.832 1.00 0.00 N ATOM 56 CA GLN A 6 -7.095 -4.508 -4.772 1.00 0.00 C ATOM 57 C GLN A 6 -7.387 -6.009 -4.387 1.00 0.00 C ATOM 58 O GLN A 6 -8.494 -6.342 -3.954 1.00 0.00 O ATOM 59 CB GLN A 6 -5.592 -4.123 -4.820 1.00 0.00 C ATOM 60 CG GLN A 6 -5.284 -2.694 -5.323 1.00 0.00 C ATOM 61 CD GLN A 6 -3.797 -2.352 -5.371 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.904 -3.114 -5.008 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.475 -1.166 -5.823 1.00 0.00 N ATOM 0 H GLN A 6 -7.226 -3.332 -3.009 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.486 -4.417 -5.785 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.175 -4.234 -3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.073 -4.835 -5.462 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.705 -2.574 -6.321 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.789 -1.977 -4.676 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.204 -0.521 -6.128 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.495 -0.887 -5.870 1.00 0.00 H new ATOM 72 N THR A 7 -6.456 -6.956 -4.587 1.00 0.00 N ATOM 73 CA THR A 7 -6.604 -8.362 -4.087 1.00 0.00 C ATOM 74 C THR A 7 -5.191 -8.923 -3.734 1.00 0.00 C ATOM 75 O THR A 7 -4.650 -9.789 -4.426 1.00 0.00 O ATOM 76 CB THR A 7 -7.400 -9.212 -5.114 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.661 -8.602 -5.390 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.737 -10.614 -4.622 1.00 0.00 C ATOM 0 H THR A 7 -5.585 -6.788 -5.091 1.00 0.00 H new ATOM 0 HA THR A 7 -7.191 -8.399 -3.169 1.00 0.00 H new ATOM 0 HB THR A 7 -6.748 -9.272 -5.985 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.886 -7.976 -4.670 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.293 -11.147 -5.394 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.816 -11.153 -4.401 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.344 -10.547 -3.719 1.00 0.00 H new ATOM 86 N THR A 8 -4.573 -8.374 -2.671 1.00 0.00 N ATOM 87 CA THR A 8 -3.127 -8.600 -2.383 1.00 0.00 C ATOM 88 C THR A 8 -2.774 -8.283 -0.894 1.00 0.00 C ATOM 89 O THR A 8 -3.051 -7.193 -0.382 1.00 0.00 O ATOM 90 CB THR A 8 -2.210 -7.874 -3.416 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.839 -8.083 -3.090 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.418 -6.378 -3.604 1.00 0.00 C ATOM 0 H THR A 8 -5.042 -7.772 -1.995 1.00 0.00 H new ATOM 0 HA THR A 8 -2.925 -9.664 -2.510 1.00 0.00 H new ATOM 0 HB THR A 8 -2.503 -8.331 -4.361 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.273 -7.624 -3.746 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.716 -6.004 -4.349 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.438 -6.192 -3.941 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.250 -5.865 -2.657 1.00 0.00 H new ATOM 100 N CYS A 9 -2.136 -9.252 -0.215 1.00 0.00 N ATOM 101 CA CYS A 9 -1.659 -9.106 1.177 1.00 0.00 C ATOM 102 C CYS A 9 -0.348 -8.292 1.360 1.00 0.00 C ATOM 103 O CYS A 9 -0.387 -7.211 1.961 1.00 0.00 O ATOM 104 CB CYS A 9 -1.607 -10.518 1.806 1.00 0.00 C ATOM 105 SG CYS A 9 -3.243 -10.904 2.460 1.00 0.00 S ATOM 0 H CYS A 9 -1.934 -10.167 -0.618 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.372 -8.479 1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.312 -11.256 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.862 -10.553 2.601 1.00 0.00 H new ATOM 110 N GLN A 10 0.796 -8.793 0.864 1.00 0.00 N ATOM 111 CA GLN A 10 2.107 -8.092 0.981 1.00 0.00 C ATOM 112 C GLN A 10 2.332 -7.003 -0.114 1.00 0.00 C ATOM 113 O GLN A 10 3.191 -7.114 -0.993 1.00 0.00 O ATOM 114 CB GLN A 10 3.240 -9.141 1.112 1.00 0.00 C ATOM 115 CG GLN A 10 3.454 -10.123 -0.058 1.00 0.00 C ATOM 116 CD GLN A 10 4.655 -11.039 0.147 1.00 0.00 C ATOM 117 OE1 GLN A 10 5.785 -10.711 -0.194 1.00 0.00 O ATOM 118 NE2 GLN A 10 4.466 -12.214 0.698 1.00 0.00 N ATOM 0 H GLN A 10 0.849 -9.686 0.374 1.00 0.00 H new ATOM 0 HA GLN A 10 2.112 -7.501 1.897 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.175 -8.605 1.274 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.050 -9.728 2.011 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.558 -10.730 -0.184 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.588 -9.558 -0.980 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.529 -12.498 0.986 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.256 -12.844 0.839 1.00 0.00 H new ATOM 127 N ALA A 11 1.538 -5.926 -0.038 1.00 0.00 N ATOM 128 CA ALA A 11 1.424 -4.945 -1.142 1.00 0.00 C ATOM 129 C ALA A 11 2.275 -3.673 -0.913 1.00 0.00 C ATOM 130 O ALA A 11 1.767 -2.588 -0.609 1.00 0.00 O ATOM 131 CB ALA A 11 -0.079 -4.685 -1.287 1.00 0.00 C ATOM 0 H ALA A 11 0.962 -5.706 0.775 1.00 0.00 H new ATOM 0 HA ALA A 11 1.837 -5.330 -2.074 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.248 -3.965 -2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.589 -5.619 -1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.471 -4.285 -0.352 1.00 0.00 H new ATOM 137 N ALA A 12 3.593 -3.815 -1.129 1.00 0.00 N ATOM 138 CA ALA A 12 4.562 -2.708 -0.954 1.00 0.00 C ATOM 139 C ALA A 12 4.404 -1.504 -1.924 1.00 0.00 C ATOM 140 O ALA A 12 4.457 -0.365 -1.467 1.00 0.00 O ATOM 141 CB ALA A 12 5.967 -3.323 -1.021 1.00 0.00 C ATOM 0 H ALA A 12 4.020 -4.692 -1.428 1.00 0.00 H new ATOM 0 HA ALA A 12 4.365 -2.248 0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.714 -2.539 -0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.079 -4.061 -0.227 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.107 -3.806 -1.988 1.00 0.00 H new ATOM 147 N MET A 13 4.164 -1.742 -3.221 1.00 0.00 N ATOM 148 CA MET A 13 3.878 -0.666 -4.207 1.00 0.00 C ATOM 149 C MET A 13 2.522 0.100 -3.979 1.00 0.00 C ATOM 150 O MET A 13 2.499 1.330 -4.061 1.00 0.00 O ATOM 151 CB MET A 13 3.919 -1.243 -5.647 1.00 0.00 C ATOM 152 CG MET A 13 5.254 -1.865 -6.082 1.00 0.00 C ATOM 153 SD MET A 13 5.425 -3.540 -5.442 1.00 0.00 S ATOM 154 CE MET A 13 7.088 -3.917 -6.018 1.00 0.00 C ATOM 0 H MET A 13 4.160 -2.679 -3.625 1.00 0.00 H new ATOM 0 HA MET A 13 4.662 0.077 -4.060 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.141 -2.001 -5.736 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.668 -0.444 -6.345 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.315 -1.880 -7.170 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.080 -1.249 -5.725 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.361 -4.926 -5.708 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.120 -3.851 -7.106 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.792 -3.203 -5.590 1.00 0.00 H new ATOM 164 N CYS A 14 1.443 -0.632 -3.651 1.00 0.00 N ATOM 165 CA CYS A 14 0.161 -0.048 -3.177 1.00 0.00 C ATOM 166 C CYS A 14 0.270 0.860 -1.914 1.00 0.00 C ATOM 167 O CYS A 14 -0.164 2.013 -1.950 1.00 0.00 O ATOM 168 CB CYS A 14 -0.744 -1.272 -2.928 1.00 0.00 C ATOM 169 SG CYS A 14 -2.380 -0.818 -2.349 1.00 0.00 S ATOM 0 H CYS A 14 1.428 -1.650 -3.705 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.234 0.642 -3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.836 -1.844 -3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.271 -1.925 -2.194 1.00 0.00 H new ATOM 174 N GLU A 15 0.880 0.347 -0.836 1.00 0.00 N ATOM 175 CA GLU A 15 1.127 1.115 0.407 1.00 0.00 C ATOM 176 C GLU A 15 2.209 2.243 0.305 1.00 0.00 C ATOM 177 O GLU A 15 2.005 3.300 0.904 1.00 0.00 O ATOM 178 CB GLU A 15 1.460 0.114 1.542 1.00 0.00 C ATOM 179 CG GLU A 15 0.260 -0.754 1.983 1.00 0.00 C ATOM 180 CD GLU A 15 0.597 -1.751 3.083 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.631 -2.410 3.128 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.401 -1.858 4.005 1.00 0.00 O ATOM 0 H GLU A 15 1.219 -0.614 -0.795 1.00 0.00 H new ATOM 0 HA GLU A 15 0.211 1.666 0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.267 -0.540 1.211 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.832 0.668 2.404 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.541 -0.101 2.330 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.122 -1.296 1.118 1.00 0.00 H new ATOM 190 N ALA A 16 3.305 2.065 -0.452 1.00 0.00 N ATOM 191 CA ALA A 16 4.284 3.151 -0.724 1.00 0.00 C ATOM 192 C ALA A 16 3.747 4.369 -1.533 1.00 0.00 C ATOM 193 O ALA A 16 4.036 5.502 -1.146 1.00 0.00 O ATOM 194 CB ALA A 16 5.509 2.530 -1.409 1.00 0.00 C ATOM 0 H ALA A 16 3.543 1.176 -0.892 1.00 0.00 H new ATOM 0 HA ALA A 16 4.537 3.587 0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.242 3.309 -1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.952 1.781 -0.752 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.203 2.058 -2.343 1.00 0.00 H new ATOM 200 N GLY A 17 2.936 4.157 -2.587 1.00 0.00 N ATOM 201 CA GLY A 17 2.130 5.248 -3.193 1.00 0.00 C ATOM 202 C GLY A 17 1.101 5.952 -2.282 1.00 0.00 C ATOM 203 O GLY A 17 1.038 7.183 -2.278 1.00 0.00 O ATOM 0 H GLY A 17 2.818 3.250 -3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.817 6.004 -3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.597 4.838 -4.051 1.00 0.00 H new ATOM 207 N CYS A 18 0.337 5.187 -1.489 1.00 0.00 N ATOM 208 CA CYS A 18 -0.519 5.740 -0.419 1.00 0.00 C ATOM 209 C CYS A 18 0.187 6.557 0.705 1.00 0.00 C ATOM 210 O CYS A 18 -0.321 7.616 1.078 1.00 0.00 O ATOM 211 CB CYS A 18 -1.343 4.561 0.139 1.00 0.00 C ATOM 212 SG CYS A 18 -3.054 4.837 -0.317 1.00 0.00 S ATOM 0 H CYS A 18 0.292 4.171 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.144 6.511 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.985 3.616 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.240 4.500 1.222 1.00 0.00 H new ATOM 217 N LYS A 19 1.339 6.098 1.213 1.00 0.00 N ATOM 218 CA LYS A 19 2.199 6.888 2.136 1.00 0.00 C ATOM 219 C LYS A 19 2.992 8.057 1.481 1.00 0.00 C ATOM 220 O LYS A 19 3.160 9.082 2.144 1.00 0.00 O ATOM 221 CB LYS A 19 3.078 5.832 2.843 1.00 0.00 C ATOM 222 CG LYS A 19 4.040 6.317 3.940 1.00 0.00 C ATOM 223 CD LYS A 19 5.448 6.606 3.395 1.00 0.00 C ATOM 224 CE LYS A 19 6.451 7.093 4.450 1.00 0.00 C ATOM 225 NZ LYS A 19 6.888 6.008 5.356 1.00 0.00 N ATOM 0 H LYS A 19 1.710 5.171 1.003 1.00 0.00 H new ATOM 0 HA LYS A 19 1.591 7.451 2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.416 5.086 3.284 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.668 5.323 2.081 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.638 7.220 4.399 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.104 5.562 4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.838 5.699 2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.373 7.358 2.609 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.322 7.518 3.951 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.998 7.892 5.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.564 6.386 6.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.062 5.618 5.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.345 5.256 4.802 1.00 0.00 H new ATOM 238 N GLY A 20 3.438 7.949 0.214 1.00 0.00 N ATOM 239 CA GLY A 20 3.928 9.116 -0.569 1.00 0.00 C ATOM 240 C GLY A 20 2.957 10.303 -0.759 1.00 0.00 C ATOM 241 O GLY A 20 3.363 11.452 -0.583 1.00 0.00 O ATOM 0 H GLY A 20 3.472 7.066 -0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.829 9.492 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.222 8.760 -1.556 1.00 0.00 H new ATOM 245 N LEU A 21 1.682 10.026 -1.059 1.00 0.00 N ATOM 246 CA LEU A 21 0.575 10.993 -0.835 1.00 0.00 C ATOM 247 C LEU A 21 0.308 11.366 0.678 1.00 0.00 C ATOM 248 O LEU A 21 0.080 12.540 0.974 1.00 0.00 O ATOM 249 CB LEU A 21 -0.714 10.387 -1.453 1.00 0.00 C ATOM 250 CG LEU A 21 -0.748 10.245 -2.991 1.00 0.00 C ATOM 251 CD1 LEU A 21 -1.969 9.396 -3.389 1.00 0.00 C ATOM 252 CD2 LEU A 21 -0.818 11.598 -3.706 1.00 0.00 C ATOM 0 H LEU A 21 1.380 9.138 -1.460 1.00 0.00 H new ATOM 0 HA LEU A 21 0.871 11.929 -1.310 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.868 9.400 -1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.559 11.005 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 21 0.180 9.763 -3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.001 9.291 -4.473 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.892 8.410 -2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.880 9.885 -3.045 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.840 11.439 -4.784 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.721 12.126 -3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.057 12.193 -3.444 1.00 0.00 H new ATOM 264 N GLY A 22 0.331 10.381 1.587 1.00 0.00 N ATOM 265 CA GLY A 22 0.200 10.595 3.045 1.00 0.00 C ATOM 266 C GLY A 22 -1.168 10.266 3.670 1.00 0.00 C ATOM 267 O GLY A 22 -1.651 11.044 4.494 1.00 0.00 O ATOM 0 H GLY A 22 0.442 9.399 1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.957 9.993 3.547 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.430 11.639 3.258 1.00 0.00 H new ATOM 271 N LYS A 23 -1.785 9.137 3.273 1.00 0.00 N ATOM 272 CA LYS A 23 -3.244 8.931 3.462 1.00 0.00 C ATOM 273 C LYS A 23 -3.547 7.742 4.433 1.00 0.00 C ATOM 274 O LYS A 23 -3.652 7.985 5.637 1.00 0.00 O ATOM 275 CB LYS A 23 -3.910 8.806 2.070 1.00 0.00 C ATOM 276 CG LYS A 23 -3.715 9.931 1.036 1.00 0.00 C ATOM 277 CD LYS A 23 -3.948 11.348 1.560 1.00 0.00 C ATOM 278 CE LYS A 23 -4.150 12.362 0.431 1.00 0.00 C ATOM 279 NZ LYS A 23 -4.379 13.703 1.003 1.00 0.00 N ATOM 0 H LYS A 23 -1.306 8.357 2.823 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.685 9.794 3.961 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.553 7.881 1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.982 8.690 2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.700 9.869 0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.392 9.755 0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.823 11.353 2.210 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.097 11.652 2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.274 12.377 -0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.999 12.069 -0.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.516 14.390 0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.227 13.684 1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.556 13.982 1.574 1.00 0.00 H new ATOM 292 N SER A 24 -3.718 6.494 3.949 1.00 0.00 N ATOM 293 CA SER A 24 -4.005 5.322 4.812 1.00 0.00 C ATOM 294 C SER A 24 -3.676 4.000 4.058 1.00 0.00 C ATOM 295 O SER A 24 -4.132 3.773 2.930 1.00 0.00 O ATOM 296 CB SER A 24 -5.464 5.286 5.336 1.00 0.00 C ATOM 297 OG SER A 24 -6.431 5.026 4.320 1.00 0.00 O ATOM 0 H SER A 24 -3.662 6.268 2.956 1.00 0.00 H new ATOM 0 HA SER A 24 -3.361 5.421 5.686 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.545 4.520 6.107 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.695 6.240 5.809 1.00 0.00 H new ATOM 0 HG SER A 24 -6.853 4.157 4.485 1.00 0.00 H new ATOM 303 N MET A 25 -2.900 3.141 4.717 1.00 0.00 N ATOM 304 CA MET A 25 -2.256 1.970 4.076 1.00 0.00 C ATOM 305 C MET A 25 -2.881 0.659 4.655 1.00 0.00 C ATOM 306 O MET A 25 -2.559 0.237 5.771 1.00 0.00 O ATOM 307 CB MET A 25 -0.750 2.021 4.448 1.00 0.00 C ATOM 308 CG MET A 25 0.074 3.196 3.911 1.00 0.00 C ATOM 309 SD MET A 25 1.430 3.519 5.067 1.00 0.00 S ATOM 310 CE MET A 25 2.688 2.351 4.526 1.00 0.00 C ATOM 0 H MET A 25 -2.693 3.228 5.712 1.00 0.00 H new ATOM 0 HA MET A 25 -2.397 1.986 2.995 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.672 2.025 5.535 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.286 1.098 4.099 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.467 2.963 2.921 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.553 4.081 3.805 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.572 2.450 5.157 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.299 1.336 4.603 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.956 2.559 3.490 1.00 0.00 H new ATOM 320 N GLU A 26 -3.796 0.046 3.900 1.00 0.00 N ATOM 321 CA GLU A 26 -4.640 -1.066 4.429 1.00 0.00 C ATOM 322 C GLU A 26 -4.516 -2.347 3.542 1.00 0.00 C ATOM 323 O GLU A 26 -5.464 -2.735 2.849 1.00 0.00 O ATOM 324 CB GLU A 26 -6.102 -0.555 4.528 1.00 0.00 C ATOM 325 CG GLU A 26 -6.381 0.461 5.652 1.00 0.00 C ATOM 326 CD GLU A 26 -7.740 1.131 5.486 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.808 0.612 5.798 1.00 0.00 O ATOM 328 OE2 GLU A 26 -7.639 2.373 4.934 1.00 0.00 O ATOM 0 H GLU A 26 -3.982 0.287 2.927 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.296 -1.360 5.421 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.373 -0.099 3.576 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.759 -1.414 4.669 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.341 -0.044 6.617 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.600 1.221 5.657 1.00 0.00 H new ATOM 336 N SER A 27 -3.352 -3.024 3.601 1.00 0.00 N ATOM 337 CA SER A 27 -3.148 -4.330 2.921 1.00 0.00 C ATOM 338 C SER A 27 -3.355 -5.572 3.820 1.00 0.00 C ATOM 339 O SER A 27 -3.157 -5.546 5.037 1.00 0.00 O ATOM 340 CB SER A 27 -1.823 -4.368 2.124 1.00 0.00 C ATOM 341 OG SER A 27 -0.687 -4.754 2.899 1.00 0.00 O ATOM 0 H SER A 27 -2.534 -2.692 4.112 1.00 0.00 H new ATOM 0 HA SER A 27 -3.959 -4.401 2.196 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.933 -5.061 1.290 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.640 -3.382 1.697 1.00 0.00 H new ATOM 0 HG SER A 27 -0.577 -5.727 2.856 1.00 0.00 H new ATOM 347 N CYS A 28 -3.800 -6.663 3.173 1.00 0.00 N ATOM 348 CA CYS A 28 -4.259 -7.910 3.844 1.00 0.00 C ATOM 349 C CYS A 28 -5.534 -7.844 4.747 1.00 0.00 C ATOM 350 O CYS A 28 -5.846 -8.808 5.447 1.00 0.00 O ATOM 351 CB CYS A 28 -3.062 -8.616 4.499 1.00 0.00 C ATOM 352 SG CYS A 28 -3.237 -10.403 4.400 1.00 0.00 S ATOM 0 H CYS A 28 -3.855 -6.713 2.156 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.657 -8.524 3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.140 -8.309 4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.982 -8.312 5.543 1.00 0.00 H new ATOM 357 N GLN A 29 -6.306 -6.752 4.652 1.00 0.00 N ATOM 358 CA GLN A 29 -7.525 -6.518 5.475 1.00 0.00 C ATOM 359 C GLN A 29 -8.717 -7.488 5.206 1.00 0.00 C ATOM 360 O GLN A 29 -9.398 -7.892 6.150 1.00 0.00 O ATOM 361 CB GLN A 29 -7.863 -5.015 5.297 1.00 0.00 C ATOM 362 CG GLN A 29 -8.843 -4.456 6.351 1.00 0.00 C ATOM 363 CD GLN A 29 -8.840 -2.932 6.411 1.00 0.00 C ATOM 364 OE1 GLN A 29 -7.952 -2.319 6.993 1.00 0.00 O ATOM 365 NE2 GLN A 29 -9.802 -2.263 5.826 1.00 0.00 N ATOM 0 H GLN A 29 -6.109 -5.993 3.999 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.322 -6.755 6.519 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.938 -4.439 5.336 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.290 -4.865 4.305 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.851 -4.804 6.124 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.581 -4.854 7.331 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.547 -2.761 5.339 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.807 -1.244 5.858 1.00 0.00 H new ATOM 374 N GLY A 30 -8.903 -7.908 3.946 1.00 0.00 N ATOM 375 CA GLY A 30 -9.554 -9.207 3.643 1.00 0.00 C ATOM 376 C GLY A 30 -9.008 -9.838 2.352 1.00 0.00 C ATOM 377 O GLY A 30 -9.756 -9.981 1.386 1.00 0.00 O ATOM 0 H GLY A 30 -8.618 -7.378 3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.399 -9.893 4.476 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.630 -9.060 3.548 1.00 0.00 H new ATOM 381 N ASP A 31 -7.692 -10.150 2.319 1.00 0.00 N ATOM 382 CA ASP A 31 -6.933 -10.404 1.048 1.00 0.00 C ATOM 383 C ASP A 31 -7.127 -9.269 -0.023 1.00 0.00 C ATOM 384 O ASP A 31 -7.809 -9.447 -1.035 1.00 0.00 O ATOM 385 CB ASP A 31 -7.198 -11.816 0.481 1.00 0.00 C ATOM 386 CG ASP A 31 -6.689 -12.957 1.345 1.00 0.00 C ATOM 387 OD1 ASP A 31 -7.411 -13.676 2.027 1.00 0.00 O ATOM 388 OD2 ASP A 31 -5.336 -13.095 1.276 1.00 0.00 O ATOM 0 H ASP A 31 -7.120 -10.235 3.159 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.877 -10.373 1.315 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.272 -11.939 0.338 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.735 -11.890 -0.503 1.00 0.00 H new ATOM 394 N THR A 32 -6.649 -8.058 0.288 1.00 0.00 N ATOM 395 CA THR A 32 -7.106 -6.800 -0.376 1.00 0.00 C ATOM 396 C THR A 32 -6.156 -5.657 0.091 1.00 0.00 C ATOM 397 O THR A 32 -5.946 -5.477 1.295 1.00 0.00 O ATOM 398 CB THR A 32 -8.595 -6.474 -0.026 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.464 -7.481 -0.535 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.129 -5.178 -0.622 1.00 0.00 C ATOM 0 H THR A 32 -5.937 -7.907 1.002 1.00 0.00 H new ATOM 0 HA THR A 32 -7.065 -6.912 -1.459 1.00 0.00 H new ATOM 0 HB THR A 32 -8.585 -6.402 1.062 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.946 -8.125 -1.061 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.168 -5.041 -0.323 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.534 -4.339 -0.261 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.068 -5.225 -1.709 1.00 0.00 H new ATOM 408 N CYS A 33 -5.643 -4.866 -0.866 1.00 0.00 N ATOM 409 CA CYS A 33 -4.987 -3.577 -0.553 1.00 0.00 C ATOM 410 C CYS A 33 -5.947 -2.403 -0.829 1.00 0.00 C ATOM 411 O CYS A 33 -6.147 -1.995 -1.974 1.00 0.00 O ATOM 412 CB CYS A 33 -3.648 -3.467 -1.290 1.00 0.00 C ATOM 413 SG CYS A 33 -2.814 -1.956 -0.758 1.00 0.00 S ATOM 0 H CYS A 33 -5.668 -5.092 -1.860 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.752 -3.531 0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.027 -4.337 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.811 -3.449 -2.368 1.00 0.00 H new ATOM 418 N LYS A 34 -6.526 -1.869 0.251 1.00 0.00 N ATOM 419 CA LYS A 34 -7.279 -0.595 0.218 1.00 0.00 C ATOM 420 C LYS A 34 -6.297 0.605 0.367 1.00 0.00 C ATOM 421 O LYS A 34 -5.934 1.017 1.474 1.00 0.00 O ATOM 422 CB LYS A 34 -8.340 -0.605 1.347 1.00 0.00 C ATOM 423 CG LYS A 34 -9.624 -1.371 0.982 1.00 0.00 C ATOM 424 CD LYS A 34 -10.558 -1.488 2.196 1.00 0.00 C ATOM 425 CE LYS A 34 -11.800 -2.331 1.892 1.00 0.00 C ATOM 426 NZ LYS A 34 -12.621 -2.454 3.113 1.00 0.00 N ATOM 0 H LYS A 34 -6.491 -2.301 1.174 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.792 -0.486 -0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.903 -1.051 2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.600 0.423 1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.139 -0.858 0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.367 -2.366 0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.014 -1.933 3.029 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.866 -0.491 2.513 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.381 -1.867 1.095 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.505 -3.319 1.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.465 -3.026 2.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.064 -2.914 3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.913 -1.508 3.431 1.00 0.00 H new ATOM 439 N CYS A 35 -5.883 1.169 -0.772 1.00 0.00 N ATOM 440 CA CYS A 35 -5.142 2.446 -0.787 1.00 0.00 C ATOM 441 C CYS A 35 -6.130 3.636 -0.877 1.00 0.00 C ATOM 442 O CYS A 35 -6.821 3.810 -1.886 1.00 0.00 O ATOM 443 CB CYS A 35 -4.164 2.442 -1.978 1.00 0.00 C ATOM 444 SG CYS A 35 -3.391 4.068 -2.135 1.00 0.00 S ATOM 0 H CYS A 35 -6.045 0.767 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.574 2.558 0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.400 1.678 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.695 2.191 -2.896 1.00 0.00 H new ATOM 449 N LYS A 36 -6.145 4.490 0.156 1.00 0.00 N ATOM 450 CA LYS A 36 -6.793 5.823 0.063 1.00 0.00 C ATOM 451 C LYS A 36 -5.929 6.804 -0.774 1.00 0.00 C ATOM 452 O LYS A 36 -4.840 7.199 -0.357 1.00 0.00 O ATOM 453 CB LYS A 36 -7.091 6.268 1.505 1.00 0.00 C ATOM 454 CG LYS A 36 -7.959 7.533 1.591 1.00 0.00 C ATOM 455 CD LYS A 36 -8.426 7.854 3.018 1.00 0.00 C ATOM 456 CE LYS A 36 -7.344 8.478 3.903 1.00 0.00 C ATOM 457 NZ LYS A 36 -7.889 8.753 5.246 1.00 0.00 N ATOM 0 H LYS A 36 -5.722 4.292 1.063 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.737 5.795 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.594 5.456 2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.149 6.448 2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.394 8.380 1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.832 7.411 0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.276 8.535 2.966 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.781 6.937 3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.491 7.804 3.979 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.982 9.402 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.149 9.177 5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.689 9.412 5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.214 7.864 5.678 1.00 0.00 H new ATOM 470 N ALA A 37 -6.406 7.140 -1.977 1.00 0.00 N ATOM 471 CA ALA A 37 -5.664 7.988 -2.929 1.00 0.00 C ATOM 472 C ALA A 37 -6.447 9.278 -3.179 1.00 0.00 C ATOM 473 O ALA A 37 -5.931 10.394 -3.130 1.00 0.00 O ATOM 474 CB ALA A 37 -5.477 7.177 -4.214 1.00 0.00 C ATOM 0 H ALA A 37 -7.316 6.835 -2.322 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.687 8.274 -2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.930 7.773 -4.944 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.915 6.270 -3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.452 6.910 -4.621 1.00 0.00 H new