USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 203 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 4 THR OG1 : rot 180:sc= 0.721 USER MOD Set 1.2: A 7 GLN : amide:sc= -0.836 K(o=-0.12,f=0.45) USER MOD Single : A 9 MET CE :methyl -172:sc= -0.437 (180deg=-0.789) USER MOD Single : A 11 SER OG : rot 86:sc= 0.17 USER MOD Single : A 12 CYS SG : rot -48:sc= -2.01! USER MOD Single : A 14 HIS : no HD1:sc= -0.549 K(o=-0.55,f=-1.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0111 USER MOD Single : A 16 MET CE :methyl -124:sc= -0.108 (180deg=-0.224) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -85:sc= 0.774 USER MOD Single : A 33 THR OG1 : rot -64:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 46 N THR A 4 -2.412 2.845 9.283 1.00 0.75 N ATOM 47 CA THR A 4 -2.640 3.957 8.393 1.00 0.60 C ATOM 48 C THR A 4 -2.368 3.468 6.971 1.00 0.45 C ATOM 49 O THR A 4 -1.703 2.448 6.773 1.00 0.47 O ATOM 50 CB THR A 4 -1.727 5.117 8.815 1.00 0.71 C ATOM 51 OG1 THR A 4 -0.369 4.877 8.546 1.00 0.63 O ATOM 52 CG2 THR A 4 -1.837 5.360 10.311 1.00 1.13 C ATOM 0 HA THR A 4 -3.665 4.326 8.436 1.00 0.60 H new ATOM 0 HB THR A 4 -2.063 5.976 8.234 1.00 0.71 H new ATOM 0 HG1 THR A 4 0.163 5.648 8.834 1.00 0.63 H new ATOM 0 HG21 THR A 4 -1.184 6.185 10.595 1.00 1.13 H new ATOM 0 HG22 THR A 4 -2.867 5.609 10.564 1.00 1.13 H new ATOM 0 HG23 THR A 4 -1.539 4.460 10.849 1.00 1.13 H new ATOM 60 N CYS A 5 -2.874 4.191 5.977 1.00 0.37 N ATOM 61 CA CYS A 5 -2.551 3.941 4.580 1.00 0.36 C ATOM 62 C CYS A 5 -1.052 4.088 4.358 1.00 0.29 C ATOM 63 O CYS A 5 -0.421 3.274 3.687 1.00 0.25 O ATOM 64 CB CYS A 5 -3.301 4.930 3.695 1.00 0.43 C ATOM 65 SG CYS A 5 -2.683 4.952 2.006 1.00 0.41 S ATOM 0 H CYS A 5 -3.520 4.967 6.119 1.00 0.37 H new ATOM 0 HA CYS A 5 -2.851 2.925 4.321 1.00 0.36 H new ATOM 0 HB2 CYS A 5 -4.360 4.674 3.687 1.00 0.43 H new ATOM 0 HB3 CYS A 5 -3.218 5.930 4.122 1.00 0.43 H new ATOM 70 N GLU A 6 -0.489 5.134 4.959 1.00 0.35 N ATOM 71 CA GLU A 6 0.944 5.346 4.972 1.00 0.38 C ATOM 72 C GLU A 6 1.629 4.094 5.487 1.00 0.31 C ATOM 73 O GLU A 6 2.499 3.581 4.809 1.00 0.38 O ATOM 74 CB GLU A 6 1.269 6.563 5.827 1.00 0.58 C ATOM 75 CG GLU A 6 2.752 6.899 5.958 1.00 0.80 C ATOM 76 CD GLU A 6 2.882 8.313 6.459 1.00 2.07 C ATOM 77 OE1 GLU A 6 2.776 9.234 5.622 1.00 3.08 O ATOM 78 OE2 GLU A 6 3.018 8.504 7.682 1.00 3.21 O ATOM 0 H GLU A 6 -1.019 5.855 5.449 1.00 0.35 H new ATOM 0 HA GLU A 6 1.310 5.541 3.964 1.00 0.38 H new ATOM 0 HB2 GLU A 6 0.755 7.428 5.407 1.00 0.58 H new ATOM 0 HB3 GLU A 6 0.861 6.403 6.825 1.00 0.58 H new ATOM 0 HG2 GLU A 6 3.237 6.208 6.647 1.00 0.80 H new ATOM 0 HG3 GLU A 6 3.251 6.792 4.995 1.00 0.80 H new ATOM 85 N GLN A 7 1.239 3.589 6.656 1.00 0.29 N ATOM 86 CA GLN A 7 1.800 2.362 7.187 1.00 0.28 C ATOM 87 C GLN A 7 1.673 1.228 6.170 1.00 0.26 C ATOM 88 O GLN A 7 2.685 0.612 5.884 1.00 0.34 O ATOM 89 CB GLN A 7 1.215 2.009 8.558 1.00 0.33 C ATOM 90 CG GLN A 7 2.000 2.532 9.768 1.00 0.57 C ATOM 91 CD GLN A 7 2.126 4.048 9.874 1.00 0.83 C ATOM 92 OE1 GLN A 7 1.554 4.664 10.773 1.00 2.00 O ATOM 93 NE2 GLN A 7 2.919 4.668 9.013 1.00 0.63 N ATOM 0 H GLN A 7 0.532 4.019 7.252 1.00 0.29 H new ATOM 0 HA GLN A 7 2.865 2.520 7.358 1.00 0.28 H new ATOM 0 HB2 GLN A 7 0.199 2.399 8.611 1.00 0.33 H new ATOM 0 HB3 GLN A 7 1.144 0.924 8.635 1.00 0.33 H new ATOM 0 HG2 GLN A 7 1.522 2.162 10.675 1.00 0.57 H new ATOM 0 HG3 GLN A 7 3.002 2.104 9.739 1.00 0.57 H new ATOM 0 HE21 GLN A 7 3.384 4.139 8.275 1.00 0.63 H new ATOM 0 HE22 GLN A 7 3.065 5.675 9.088 1.00 0.63 H new ATOM 102 N ALA A 8 0.499 0.959 5.588 1.00 0.28 N ATOM 103 CA ALA A 8 0.385 -0.108 4.581 1.00 0.32 C ATOM 104 C ALA A 8 1.521 -0.031 3.552 1.00 0.28 C ATOM 105 O ALA A 8 2.214 -1.006 3.263 1.00 0.33 O ATOM 106 CB ALA A 8 -0.955 -0.026 3.840 1.00 0.44 C ATOM 0 H ALA A 8 -0.371 1.453 5.789 1.00 0.28 H new ATOM 0 HA ALA A 8 0.449 -1.055 5.117 1.00 0.32 H new ATOM 0 HB1 ALA A 8 -1.012 -0.826 3.102 1.00 0.44 H new ATOM 0 HB2 ALA A 8 -1.772 -0.131 4.553 1.00 0.44 H new ATOM 0 HB3 ALA A 8 -1.034 0.938 3.337 1.00 0.44 H new ATOM 112 N MET A 9 1.702 1.165 2.999 1.00 0.26 N ATOM 113 CA MET A 9 2.632 1.445 1.921 1.00 0.33 C ATOM 114 C MET A 9 4.081 1.373 2.392 1.00 0.43 C ATOM 115 O MET A 9 4.910 0.694 1.800 1.00 0.50 O ATOM 116 CB MET A 9 2.241 2.824 1.383 1.00 0.57 C ATOM 117 CG MET A 9 2.933 3.287 0.105 1.00 1.30 C ATOM 118 SD MET A 9 2.493 4.976 -0.401 1.00 1.00 S ATOM 119 CE MET A 9 0.687 4.937 -0.335 1.00 0.65 C ATOM 0 H MET A 9 1.186 1.990 3.303 1.00 0.26 H new ATOM 0 HA MET A 9 2.571 0.698 1.129 1.00 0.33 H new ATOM 0 HB2 MET A 9 1.165 2.827 1.207 1.00 0.57 H new ATOM 0 HB3 MET A 9 2.438 3.561 2.162 1.00 0.57 H new ATOM 0 HG2 MET A 9 4.012 3.230 0.247 1.00 1.30 H new ATOM 0 HG3 MET A 9 2.681 2.599 -0.702 1.00 1.30 H new ATOM 0 HE1 MET A 9 0.288 5.859 -0.756 1.00 0.65 H new ATOM 0 HE2 MET A 9 0.320 4.087 -0.910 1.00 0.65 H new ATOM 0 HE3 MET A 9 0.363 4.841 0.701 1.00 0.65 H new ATOM 129 N ALA A 10 4.348 2.053 3.495 1.00 0.46 N ATOM 130 CA ALA A 10 5.627 2.169 4.161 1.00 0.52 C ATOM 131 C ALA A 10 6.084 0.801 4.659 1.00 0.54 C ATOM 132 O ALA A 10 7.284 0.533 4.732 1.00 0.62 O ATOM 133 CB ALA A 10 5.440 3.162 5.313 1.00 0.54 C ATOM 0 H ALA A 10 3.619 2.576 3.981 1.00 0.46 H new ATOM 0 HA ALA A 10 6.401 2.529 3.484 1.00 0.52 H new ATOM 0 HB1 ALA A 10 6.383 3.282 5.847 1.00 0.54 H new ATOM 0 HB2 ALA A 10 5.123 4.126 4.915 1.00 0.54 H new ATOM 0 HB3 ALA A 10 4.681 2.785 5.998 1.00 0.54 H new ATOM 139 N SER A 11 5.130 -0.056 5.007 1.00 0.51 N ATOM 140 CA SER A 11 5.353 -1.432 5.412 1.00 0.53 C ATOM 141 C SER A 11 5.399 -2.320 4.170 1.00 0.55 C ATOM 142 O SER A 11 5.980 -3.403 4.217 1.00 0.65 O ATOM 143 CB SER A 11 4.287 -1.882 6.420 1.00 0.63 C ATOM 144 OG SER A 11 4.383 -1.094 7.596 1.00 1.92 O ATOM 0 H SER A 11 4.143 0.203 5.014 1.00 0.51 H new ATOM 0 HA SER A 11 6.312 -1.518 5.922 1.00 0.53 H new ATOM 0 HB2 SER A 11 3.293 -1.782 5.983 1.00 0.63 H new ATOM 0 HB3 SER A 11 4.424 -2.936 6.664 1.00 0.63 H new ATOM 0 HG SER A 11 3.864 -0.271 7.481 1.00 1.92 H new ATOM 150 N CYS A 12 4.857 -1.868 3.039 1.00 0.58 N ATOM 151 CA CYS A 12 5.058 -2.518 1.762 1.00 0.71 C ATOM 152 C CYS A 12 4.323 -3.855 1.725 1.00 0.60 C ATOM 153 O CYS A 12 4.793 -4.806 1.112 1.00 0.94 O ATOM 154 CB CYS A 12 6.546 -2.619 1.399 1.00 1.13 C ATOM 155 SG CYS A 12 6.742 -2.920 -0.343 1.00 1.66 S ATOM 0 H CYS A 12 4.266 -1.038 2.992 1.00 0.58 H new ATOM 0 HA CYS A 12 4.619 -1.898 0.980 1.00 0.71 H new ATOM 0 HB2 CYS A 12 7.057 -1.697 1.675 1.00 1.13 H new ATOM 0 HB3 CYS A 12 7.012 -3.424 1.968 1.00 1.13 H new ATOM 0 HG CYS A 12 5.949 -3.883 -0.709 1.00 1.66 H new ATOM 160 N GLU A 13 3.184 -3.942 2.419 1.00 0.41 N ATOM 161 CA GLU A 13 2.322 -5.116 2.468 1.00 0.62 C ATOM 162 C GLU A 13 1.033 -4.810 1.702 1.00 0.43 C ATOM 163 O GLU A 13 0.123 -4.173 2.235 1.00 0.43 O ATOM 164 CB GLU A 13 2.034 -5.513 3.927 1.00 0.88 C ATOM 165 CG GLU A 13 1.987 -4.332 4.911 1.00 1.53 C ATOM 166 CD GLU A 13 1.405 -4.748 6.248 1.00 2.31 C ATOM 167 OE1 GLU A 13 1.423 -5.960 6.543 1.00 2.12 O ATOM 168 OE2 GLU A 13 0.930 -3.872 6.994 1.00 3.90 O ATOM 0 H GLU A 13 2.829 -3.168 2.980 1.00 0.41 H new ATOM 0 HA GLU A 13 2.819 -5.965 1.998 1.00 0.62 H new ATOM 0 HB2 GLU A 13 1.081 -6.040 3.966 1.00 0.88 H new ATOM 0 HB3 GLU A 13 2.800 -6.215 4.257 1.00 0.88 H new ATOM 0 HG2 GLU A 13 2.993 -3.938 5.057 1.00 1.53 H new ATOM 0 HG3 GLU A 13 1.388 -3.527 4.487 1.00 1.53 H new ATOM 175 N HIS A 14 0.925 -5.283 0.459 1.00 0.36 N ATOM 176 CA HIS A 14 -0.241 -5.021 -0.378 1.00 0.28 C ATOM 177 C HIS A 14 -1.492 -5.527 0.318 1.00 0.23 C ATOM 178 O HIS A 14 -2.592 -5.031 0.114 1.00 0.29 O ATOM 179 CB HIS A 14 -0.072 -5.636 -1.772 1.00 0.36 C ATOM 180 CG HIS A 14 -0.764 -6.955 -1.964 1.00 0.36 C ATOM 181 ND1 HIS A 14 -2.126 -7.126 -2.076 1.00 0.42 N ATOM 182 CD2 HIS A 14 -0.203 -8.184 -1.768 1.00 0.42 C ATOM 183 CE1 HIS A 14 -2.385 -8.425 -1.891 1.00 0.58 C ATOM 184 NE2 HIS A 14 -1.243 -9.117 -1.733 1.00 0.61 N ATOM 0 H HIS A 14 1.640 -5.855 0.009 1.00 0.36 H new ATOM 0 HA HIS A 14 -0.342 -3.945 -0.522 1.00 0.28 H new ATOM 0 HB2 HIS A 14 -0.450 -4.932 -2.513 1.00 0.36 H new ATOM 0 HB3 HIS A 14 0.992 -5.767 -1.970 1.00 0.36 H new ATOM 0 HD2 HIS A 14 0.850 -8.396 -1.660 1.00 0.42 H new ATOM 0 HE1 HIS A 14 -3.374 -8.858 -1.871 1.00 0.58 H new ATOM 0 HE2 HIS A 14 -1.153 -10.126 -1.611 1.00 0.61 H new ATOM 192 N THR A 15 -1.346 -6.566 1.124 1.00 0.27 N ATOM 193 CA THR A 15 -2.458 -7.172 1.798 1.00 0.38 C ATOM 194 C THR A 15 -3.169 -6.133 2.667 1.00 0.43 C ATOM 195 O THR A 15 -4.399 -6.105 2.739 1.00 0.58 O ATOM 196 CB THR A 15 -1.884 -8.346 2.595 1.00 0.60 C ATOM 197 OG1 THR A 15 -0.783 -7.923 3.384 1.00 0.79 O ATOM 198 CG2 THR A 15 -1.318 -9.389 1.631 1.00 0.60 C ATOM 0 H THR A 15 -0.447 -7.006 1.323 1.00 0.27 H new ATOM 0 HA THR A 15 -3.219 -7.543 1.111 1.00 0.38 H new ATOM 0 HB THR A 15 -2.687 -8.745 3.215 1.00 0.60 H new ATOM 0 HG1 THR A 15 -0.430 -8.686 3.888 1.00 0.79 H new ATOM 0 HG21 THR A 15 -0.909 -10.225 2.199 1.00 0.60 H new ATOM 0 HG22 THR A 15 -2.112 -9.748 0.977 1.00 0.60 H new ATOM 0 HG23 THR A 15 -0.529 -8.938 1.030 1.00 0.60 H new ATOM 206 N MET A 16 -2.402 -5.260 3.316 1.00 0.42 N ATOM 207 CA MET A 16 -2.916 -4.250 4.204 1.00 0.47 C ATOM 208 C MET A 16 -3.190 -2.940 3.470 1.00 0.39 C ATOM 209 O MET A 16 -3.540 -1.948 4.113 1.00 0.42 O ATOM 210 CB MET A 16 -1.910 -4.076 5.335 1.00 0.58 C ATOM 211 CG MET A 16 -2.333 -4.811 6.611 1.00 0.78 C ATOM 212 SD MET A 16 -2.152 -6.615 6.653 1.00 1.10 S ATOM 213 CE MET A 16 -3.796 -7.171 6.162 1.00 1.42 C ATOM 0 H MET A 16 -1.386 -5.244 3.229 1.00 0.42 H new ATOM 0 HA MET A 16 -3.878 -4.561 4.612 1.00 0.47 H new ATOM 0 HB2 MET A 16 -0.937 -4.445 5.012 1.00 0.58 H new ATOM 0 HB3 MET A 16 -1.792 -3.014 5.553 1.00 0.58 H new ATOM 0 HG2 MET A 16 -1.759 -4.398 7.440 1.00 0.78 H new ATOM 0 HG3 MET A 16 -3.380 -4.576 6.800 1.00 0.78 H new ATOM 0 HE1 MET A 16 -4.199 -7.835 6.927 1.00 1.42 H new ATOM 0 HE2 MET A 16 -4.453 -6.309 6.047 1.00 1.42 H new ATOM 0 HE3 MET A 16 -3.731 -7.706 5.215 1.00 1.42 H new ATOM 223 N CYS A 17 -3.168 -2.924 2.135 1.00 0.32 N ATOM 224 CA CYS A 17 -3.580 -1.769 1.366 1.00 0.24 C ATOM 225 C CYS A 17 -5.014 -1.361 1.682 1.00 0.28 C ATOM 226 O CYS A 17 -5.414 -0.266 1.309 1.00 0.34 O ATOM 227 CB CYS A 17 -3.452 -2.066 -0.125 1.00 0.33 C ATOM 228 SG CYS A 17 -1.945 -1.467 -0.895 1.00 0.71 S ATOM 0 H CYS A 17 -2.863 -3.714 1.567 1.00 0.32 H new ATOM 0 HA CYS A 17 -2.926 -0.941 1.639 1.00 0.24 H new ATOM 0 HB2 CYS A 17 -3.512 -3.144 -0.271 1.00 0.33 H new ATOM 0 HB3 CYS A 17 -4.305 -1.626 -0.642 1.00 0.33 H new ATOM 233 N GLY A 18 -5.789 -2.196 2.379 1.00 0.40 N ATOM 234 CA GLY A 18 -7.146 -1.882 2.782 1.00 0.51 C ATOM 235 C GLY A 18 -7.248 -0.537 3.508 1.00 0.31 C ATOM 236 O GLY A 18 -8.282 0.128 3.436 1.00 0.42 O ATOM 0 H GLY A 18 -5.479 -3.120 2.679 1.00 0.40 H new ATOM 0 HA2 GLY A 18 -7.788 -1.865 1.901 1.00 0.51 H new ATOM 0 HA3 GLY A 18 -7.520 -2.672 3.434 1.00 0.51 H new ATOM 240 N TYR A 19 -6.201 -0.124 4.224 1.00 0.23 N ATOM 241 CA TYR A 19 -6.192 1.165 4.901 1.00 0.28 C ATOM 242 C TYR A 19 -6.257 2.304 3.873 1.00 0.35 C ATOM 243 O TYR A 19 -6.871 3.342 4.114 1.00 0.56 O ATOM 244 CB TYR A 19 -4.936 1.253 5.776 1.00 0.33 C ATOM 245 CG TYR A 19 -4.799 0.154 6.812 1.00 0.42 C ATOM 246 CD1 TYR A 19 -5.890 -0.195 7.631 1.00 0.80 C ATOM 247 CD2 TYR A 19 -3.616 -0.606 6.882 1.00 0.85 C ATOM 248 CE1 TYR A 19 -5.848 -1.376 8.391 1.00 1.13 C ATOM 249 CE2 TYR A 19 -3.560 -1.760 7.677 1.00 1.09 C ATOM 250 CZ TYR A 19 -4.671 -2.143 8.439 1.00 1.13 C ATOM 251 OH TYR A 19 -4.645 -3.333 9.099 1.00 1.60 O ATOM 0 H TYR A 19 -5.348 -0.669 4.348 1.00 0.23 H new ATOM 0 HA TYR A 19 -7.068 1.263 5.542 1.00 0.28 H new ATOM 0 HB2 TYR A 19 -4.059 1.234 5.129 1.00 0.33 H new ATOM 0 HB3 TYR A 19 -4.934 2.216 6.287 1.00 0.33 H new ATOM 0 HD1 TYR A 19 -6.759 0.445 7.675 1.00 0.80 H new ATOM 0 HD2 TYR A 19 -2.746 -0.299 6.320 1.00 0.85 H new ATOM 0 HE1 TYR A 19 -6.722 -1.695 8.939 1.00 1.13 H new ATOM 0 HE2 TYR A 19 -2.659 -2.354 7.702 1.00 1.09 H new ATOM 0 HH TYR A 19 -3.751 -3.727 9.028 1.00 1.60 H new ATOM 261 N CYS A 20 -5.626 2.105 2.720 1.00 0.29 N ATOM 262 CA CYS A 20 -5.677 3.020 1.594 1.00 0.31 C ATOM 263 C CYS A 20 -6.963 2.782 0.815 1.00 0.37 C ATOM 264 O CYS A 20 -7.523 1.684 0.833 1.00 0.68 O ATOM 265 CB CYS A 20 -4.469 2.820 0.681 1.00 0.29 C ATOM 266 SG CYS A 20 -2.839 2.965 1.429 1.00 0.36 S ATOM 0 H CYS A 20 -5.052 1.281 2.542 1.00 0.29 H new ATOM 0 HA CYS A 20 -5.656 4.044 1.967 1.00 0.31 H new ATOM 0 HB2 CYS A 20 -4.547 1.831 0.230 1.00 0.29 H new ATOM 0 HB3 CYS A 20 -4.534 3.546 -0.129 1.00 0.29 H new ATOM 271 N GLN A 21 -7.467 3.812 0.137 1.00 0.24 N ATOM 272 CA GLN A 21 -8.711 3.744 -0.613 1.00 0.26 C ATOM 273 C GLN A 21 -8.587 4.596 -1.874 1.00 0.35 C ATOM 274 O GLN A 21 -7.592 5.298 -2.053 1.00 0.44 O ATOM 275 CB GLN A 21 -9.901 4.194 0.258 1.00 0.42 C ATOM 276 CG GLN A 21 -9.816 3.790 1.741 1.00 1.77 C ATOM 277 CD GLN A 21 -10.880 4.500 2.562 1.00 2.20 C ATOM 278 OE1 GLN A 21 -10.574 5.442 3.289 1.00 2.81 O ATOM 279 NE2 GLN A 21 -12.132 4.080 2.462 1.00 3.43 N ATOM 0 H GLN A 21 -7.015 4.725 0.095 1.00 0.24 H new ATOM 0 HA GLN A 21 -8.901 2.712 -0.906 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -9.985 5.279 0.198 1.00 0.42 H new ATOM 0 HB3 GLN A 21 -10.817 3.779 -0.163 1.00 0.42 H new ATOM 0 HG2 GLN A 21 -9.939 2.711 1.835 1.00 1.77 H new ATOM 0 HG3 GLN A 21 -8.828 4.033 2.132 1.00 1.77 H new ATOM 0 HE21 GLN A 21 -12.360 3.296 1.851 1.00 3.43 H new ATOM 0 HE22 GLN A 21 -12.869 4.541 2.996 1.00 3.43 H new ATOM 288 N GLY A 22 -9.594 4.570 -2.741 1.00 0.61 N ATOM 289 CA GLY A 22 -9.676 5.365 -3.957 1.00 0.82 C ATOM 290 C GLY A 22 -8.362 5.303 -4.732 1.00 0.66 C ATOM 291 O GLY A 22 -7.900 4.192 -5.001 1.00 0.74 O ATOM 0 H GLY A 22 -10.408 3.969 -2.608 1.00 0.61 H new ATOM 0 HA2 GLY A 22 -10.490 4.999 -4.582 1.00 0.82 H new ATOM 0 HA3 GLY A 22 -9.907 6.400 -3.706 1.00 0.82 H new ATOM 295 N PRO A 23 -7.721 6.439 -5.046 1.00 0.57 N ATOM 296 CA PRO A 23 -6.434 6.444 -5.720 1.00 0.51 C ATOM 297 C PRO A 23 -5.374 5.766 -4.860 1.00 0.34 C ATOM 298 O PRO A 23 -4.563 4.977 -5.341 1.00 0.41 O ATOM 299 CB PRO A 23 -6.101 7.923 -5.958 1.00 0.69 C ATOM 300 CG PRO A 23 -6.870 8.639 -4.849 1.00 0.87 C ATOM 301 CD PRO A 23 -8.137 7.801 -4.745 1.00 0.72 C ATOM 0 HA PRO A 23 -6.463 5.890 -6.658 1.00 0.51 H new ATOM 0 HB2 PRO A 23 -5.029 8.110 -5.890 1.00 0.69 H new ATOM 0 HB3 PRO A 23 -6.420 8.253 -6.947 1.00 0.69 H new ATOM 0 HG2 PRO A 23 -6.314 8.654 -3.912 1.00 0.87 H new ATOM 0 HG3 PRO A 23 -7.087 9.675 -5.108 1.00 0.87 H new ATOM 0 HD2 PRO A 23 -8.573 7.868 -3.748 1.00 0.72 H new ATOM 0 HD3 PRO A 23 -8.895 8.145 -5.448 1.00 0.72 H new ATOM 309 N LEU A 24 -5.377 6.083 -3.568 1.00 0.30 N ATOM 310 CA LEU A 24 -4.350 5.637 -2.655 1.00 0.23 C ATOM 311 C LEU A 24 -4.284 4.121 -2.590 1.00 0.17 C ATOM 312 O LEU A 24 -3.202 3.591 -2.376 1.00 0.18 O ATOM 313 CB LEU A 24 -4.557 6.236 -1.264 1.00 0.28 C ATOM 314 CG LEU A 24 -3.958 7.637 -1.156 1.00 0.40 C ATOM 315 CD1 LEU A 24 -4.289 8.169 0.233 1.00 0.55 C ATOM 316 CD2 LEU A 24 -2.435 7.603 -1.326 1.00 0.36 C ATOM 0 H LEU A 24 -6.097 6.658 -3.132 1.00 0.30 H new ATOM 0 HA LEU A 24 -3.393 5.992 -3.037 1.00 0.23 H new ATOM 0 HB2 LEU A 24 -5.623 6.278 -1.041 1.00 0.28 H new ATOM 0 HB3 LEU A 24 -4.101 5.587 -0.517 1.00 0.28 H new ATOM 0 HG LEU A 24 -4.371 8.271 -1.940 1.00 0.40 H new ATOM 0 HD11 LEU A 24 -3.876 9.171 0.347 1.00 0.55 H new ATOM 0 HD12 LEU A 24 -5.371 8.206 0.360 1.00 0.55 H new ATOM 0 HD13 LEU A 24 -3.857 7.511 0.987 1.00 0.55 H new ATOM 0 HD21 LEU A 24 -2.037 8.614 -1.244 1.00 0.36 H new ATOM 0 HD22 LEU A 24 -1.996 6.977 -0.549 1.00 0.36 H new ATOM 0 HD23 LEU A 24 -2.187 7.194 -2.305 1.00 0.36 H new ATOM 328 N TYR A 25 -5.408 3.421 -2.751 1.00 0.19 N ATOM 329 CA TYR A 25 -5.384 1.970 -2.864 1.00 0.21 C ATOM 330 C TYR A 25 -4.438 1.576 -3.996 1.00 0.22 C ATOM 331 O TYR A 25 -3.460 0.870 -3.796 1.00 0.22 O ATOM 332 CB TYR A 25 -6.797 1.418 -3.091 1.00 0.29 C ATOM 333 CG TYR A 25 -6.853 -0.093 -3.088 1.00 0.32 C ATOM 334 CD1 TYR A 25 -6.682 -0.792 -1.882 1.00 1.51 C ATOM 335 CD2 TYR A 25 -6.967 -0.805 -4.295 1.00 1.95 C ATOM 336 CE1 TYR A 25 -6.564 -2.191 -1.893 1.00 1.43 C ATOM 337 CE2 TYR A 25 -6.819 -2.203 -4.308 1.00 2.09 C ATOM 338 CZ TYR A 25 -6.560 -2.889 -3.109 1.00 0.68 C ATOM 339 OH TYR A 25 -6.485 -4.246 -3.077 1.00 0.91 O ATOM 0 H TYR A 25 -6.338 3.836 -2.805 1.00 0.19 H new ATOM 0 HA TYR A 25 -5.019 1.535 -1.933 1.00 0.21 H new ATOM 0 HB2 TYR A 25 -7.459 1.801 -2.315 1.00 0.29 H new ATOM 0 HB3 TYR A 25 -7.176 1.787 -4.044 1.00 0.29 H new ATOM 0 HD1 TYR A 25 -6.641 -0.254 -0.947 1.00 1.51 H new ATOM 0 HD2 TYR A 25 -7.169 -0.276 -5.215 1.00 1.95 H new ATOM 0 HE1 TYR A 25 -6.476 -2.731 -0.962 1.00 1.43 H new ATOM 0 HE2 TYR A 25 -6.904 -2.748 -5.236 1.00 2.09 H new ATOM 0 HH TYR A 25 -6.493 -4.596 -3.992 1.00 0.91 H new ATOM 349 N MET A 26 -4.691 2.051 -5.207 1.00 0.27 N ATOM 350 CA MET A 26 -3.883 1.641 -6.322 1.00 0.26 C ATOM 351 C MET A 26 -2.444 2.150 -6.175 1.00 0.25 C ATOM 352 O MET A 26 -1.518 1.455 -6.587 1.00 0.26 O ATOM 353 CB MET A 26 -4.613 2.047 -7.598 1.00 0.34 C ATOM 354 CG MET A 26 -5.938 1.267 -7.715 1.00 0.74 C ATOM 355 SD MET A 26 -5.886 -0.547 -7.692 1.00 2.14 S ATOM 356 CE MET A 26 -4.838 -0.899 -9.112 1.00 2.02 C ATOM 0 H MET A 26 -5.438 2.709 -5.430 1.00 0.27 H new ATOM 0 HA MET A 26 -3.757 0.559 -6.365 1.00 0.26 H new ATOM 0 HB2 MET A 26 -4.811 3.119 -7.589 1.00 0.34 H new ATOM 0 HB3 MET A 26 -3.985 1.847 -8.466 1.00 0.34 H new ATOM 0 HG2 MET A 26 -6.585 1.590 -6.899 1.00 0.74 H new ATOM 0 HG3 MET A 26 -6.420 1.572 -8.644 1.00 0.74 H new ATOM 0 HE1 MET A 26 -4.720 -1.977 -9.218 1.00 2.02 H new ATOM 0 HE2 MET A 26 -5.298 -0.494 -10.013 1.00 2.02 H new ATOM 0 HE3 MET A 26 -3.861 -0.439 -8.966 1.00 2.02 H new ATOM 366 N THR A 27 -2.228 3.305 -5.535 1.00 0.26 N ATOM 367 CA THR A 27 -0.867 3.756 -5.264 1.00 0.22 C ATOM 368 C THR A 27 -0.165 2.758 -4.357 1.00 0.16 C ATOM 369 O THR A 27 0.908 2.250 -4.686 1.00 0.19 O ATOM 370 CB THR A 27 -0.831 5.164 -4.659 1.00 0.40 C ATOM 371 OG1 THR A 27 -0.901 6.141 -5.678 1.00 0.64 O ATOM 372 CG2 THR A 27 0.496 5.460 -3.936 1.00 0.49 C ATOM 0 H THR A 27 -2.963 3.929 -5.203 1.00 0.26 H new ATOM 0 HA THR A 27 -0.338 3.812 -6.216 1.00 0.22 H new ATOM 0 HB THR A 27 -1.674 5.201 -3.969 1.00 0.40 H new ATOM 0 HG1 THR A 27 -0.879 7.035 -5.276 1.00 0.64 H new ATOM 0 HG21 THR A 27 0.470 6.470 -3.526 1.00 0.49 H new ATOM 0 HG22 THR A 27 0.637 4.743 -3.127 1.00 0.49 H new ATOM 0 HG23 THR A 27 1.322 5.377 -4.643 1.00 0.49 H new ATOM 380 N CYS A 28 -0.740 2.519 -3.180 1.00 0.17 N ATOM 381 CA CYS A 28 -0.133 1.618 -2.231 1.00 0.19 C ATOM 382 C CYS A 28 0.079 0.278 -2.891 1.00 0.17 C ATOM 383 O CYS A 28 1.083 -0.345 -2.597 1.00 0.18 O ATOM 384 CB CYS A 28 -0.947 1.519 -0.944 1.00 0.24 C ATOM 385 SG CYS A 28 -2.442 0.538 -1.034 1.00 1.05 S ATOM 0 H CYS A 28 -1.618 2.938 -2.872 1.00 0.17 H new ATOM 0 HA CYS A 28 0.838 2.010 -1.930 1.00 0.19 H new ATOM 0 HB2 CYS A 28 -0.309 1.102 -0.165 1.00 0.24 H new ATOM 0 HB3 CYS A 28 -1.216 2.527 -0.629 1.00 0.24 H new ATOM 390 N ILE A 29 -0.779 -0.146 -3.821 1.00 0.19 N ATOM 391 CA ILE A 29 -0.583 -1.396 -4.508 1.00 0.21 C ATOM 392 C ILE A 29 0.691 -1.333 -5.339 1.00 0.22 C ATOM 393 O ILE A 29 1.588 -2.157 -5.170 1.00 0.29 O ATOM 394 CB ILE A 29 -1.813 -1.802 -5.328 1.00 0.25 C ATOM 395 CG1 ILE A 29 -2.986 -2.239 -4.433 1.00 0.28 C ATOM 396 CG2 ILE A 29 -1.422 -2.939 -6.273 1.00 0.25 C ATOM 397 CD1 ILE A 29 -2.723 -3.543 -3.676 1.00 0.30 C ATOM 0 H ILE A 29 -1.613 0.368 -4.106 1.00 0.19 H new ATOM 0 HA ILE A 29 -0.458 -2.187 -3.768 1.00 0.21 H new ATOM 0 HB ILE A 29 -2.150 -0.934 -5.895 1.00 0.25 H new ATOM 0 HG12 ILE A 29 -3.199 -1.448 -3.714 1.00 0.28 H new ATOM 0 HG13 ILE A 29 -3.877 -2.359 -5.049 1.00 0.28 H new ATOM 0 HG21 ILE A 29 -2.289 -3.237 -6.862 1.00 0.25 H new ATOM 0 HG22 ILE A 29 -0.629 -2.601 -6.940 1.00 0.25 H new ATOM 0 HG23 ILE A 29 -1.069 -3.790 -5.691 1.00 0.25 H new ATOM 0 HD11 ILE A 29 -3.591 -3.791 -3.065 1.00 0.30 H new ATOM 0 HD12 ILE A 29 -2.540 -4.347 -4.389 1.00 0.30 H new ATOM 0 HD13 ILE A 29 -1.851 -3.421 -3.034 1.00 0.30 H new ATOM 409 N GLY A 30 0.748 -0.354 -6.236 1.00 0.22 N ATOM 410 CA GLY A 30 1.883 -0.092 -7.105 1.00 0.28 C ATOM 411 C GLY A 30 3.218 -0.120 -6.364 1.00 0.34 C ATOM 412 O GLY A 30 4.230 -0.479 -6.956 1.00 0.68 O ATOM 0 H GLY A 30 -0.022 0.299 -6.380 1.00 0.22 H new ATOM 0 HA2 GLY A 30 1.901 -0.833 -7.904 1.00 0.28 H new ATOM 0 HA3 GLY A 30 1.756 0.882 -7.577 1.00 0.28 H new ATOM 416 N ILE A 31 3.239 0.282 -5.094 1.00 0.26 N ATOM 417 CA ILE A 31 4.432 0.226 -4.255 1.00 0.32 C ATOM 418 C ILE A 31 4.543 -1.158 -3.620 1.00 0.31 C ATOM 419 O ILE A 31 5.544 -1.845 -3.759 1.00 0.42 O ATOM 420 CB ILE A 31 4.335 1.354 -3.208 1.00 0.36 C ATOM 421 CG1 ILE A 31 4.838 2.646 -3.868 1.00 0.46 C ATOM 422 CG2 ILE A 31 5.157 1.078 -1.938 1.00 0.37 C ATOM 423 CD1 ILE A 31 4.288 3.882 -3.159 1.00 0.50 C ATOM 0 H ILE A 31 2.421 0.659 -4.616 1.00 0.26 H new ATOM 0 HA ILE A 31 5.339 0.380 -4.839 1.00 0.32 H new ATOM 0 HB ILE A 31 3.295 1.432 -2.890 1.00 0.36 H new ATOM 0 HG12 ILE A 31 5.928 2.667 -3.847 1.00 0.46 H new ATOM 0 HG13 ILE A 31 4.539 2.662 -4.916 1.00 0.46 H new ATOM 0 HG21 ILE A 31 5.044 1.911 -1.244 1.00 0.37 H new ATOM 0 HG22 ILE A 31 4.802 0.162 -1.467 1.00 0.37 H new ATOM 0 HG23 ILE A 31 6.208 0.966 -2.202 1.00 0.37 H new ATOM 0 HD11 ILE A 31 4.663 4.780 -3.650 1.00 0.50 H new ATOM 0 HD12 ILE A 31 3.199 3.872 -3.203 1.00 0.50 H new ATOM 0 HD13 ILE A 31 4.609 3.877 -2.117 1.00 0.50 H new ATOM 435 N THR A 32 3.528 -1.567 -2.873 1.00 0.23 N ATOM 436 CA THR A 32 3.614 -2.737 -2.023 1.00 0.26 C ATOM 437 C THR A 32 3.896 -4.010 -2.814 1.00 0.31 C ATOM 438 O THR A 32 4.697 -4.850 -2.407 1.00 0.44 O ATOM 439 CB THR A 32 2.364 -2.874 -1.172 1.00 0.26 C ATOM 440 OG1 THR A 32 1.233 -2.939 -2.010 1.00 0.27 O ATOM 441 CG2 THR A 32 2.232 -1.715 -0.175 1.00 0.31 C ATOM 0 H THR A 32 2.624 -1.095 -2.842 1.00 0.23 H new ATOM 0 HA THR A 32 4.466 -2.594 -1.358 1.00 0.26 H new ATOM 0 HB THR A 32 2.439 -3.793 -0.591 1.00 0.26 H new ATOM 0 HG1 THR A 32 0.939 -2.031 -2.233 1.00 0.27 H new ATOM 0 HG21 THR A 32 1.326 -1.846 0.417 1.00 0.31 H new ATOM 0 HG22 THR A 32 3.099 -1.703 0.486 1.00 0.31 H new ATOM 0 HG23 THR A 32 2.177 -0.772 -0.719 1.00 0.31 H new ATOM 449 N THR A 33 3.214 -4.157 -3.946 1.00 0.31 N ATOM 450 CA THR A 33 3.373 -5.318 -4.793 1.00 0.39 C ATOM 451 C THR A 33 4.711 -5.245 -5.549 1.00 0.60 C ATOM 452 O THR A 33 5.115 -6.230 -6.170 1.00 0.91 O ATOM 453 CB THR A 33 2.118 -5.512 -5.667 1.00 0.26 C ATOM 454 OG1 THR A 33 1.953 -4.509 -6.654 1.00 0.31 O ATOM 455 CG2 THR A 33 0.865 -5.567 -4.802 1.00 0.34 C ATOM 0 H THR A 33 2.541 -3.474 -4.294 1.00 0.31 H new ATOM 0 HA THR A 33 3.441 -6.229 -4.199 1.00 0.39 H new ATOM 0 HB THR A 33 2.266 -6.459 -6.187 1.00 0.26 H new ATOM 0 HG1 THR A 33 1.816 -3.641 -6.219 1.00 0.31 H new ATOM 0 HG21 THR A 33 -0.010 -5.704 -5.437 1.00 0.34 H new ATOM 0 HG22 THR A 33 0.941 -6.401 -4.104 1.00 0.34 H new ATOM 0 HG23 THR A 33 0.766 -4.635 -4.245 1.00 0.34 H new ATOM 463 N ASP A 34 5.405 -4.098 -5.512 1.00 0.52 N ATOM 464 CA ASP A 34 6.635 -3.912 -6.271 1.00 0.62 C ATOM 465 C ASP A 34 7.764 -4.764 -5.676 1.00 0.64 C ATOM 466 O ASP A 34 8.084 -4.600 -4.499 1.00 0.53 O ATOM 467 CB ASP A 34 7.034 -2.430 -6.248 1.00 0.70 C ATOM 468 CG ASP A 34 7.993 -2.080 -7.352 1.00 1.02 C ATOM 469 OD1 ASP A 34 8.823 -2.933 -7.723 1.00 2.39 O ATOM 470 OD2 ASP A 34 7.849 -0.984 -7.926 1.00 1.62 O ATOM 0 H ASP A 34 5.128 -3.286 -4.960 1.00 0.52 H new ATOM 0 HA ASP A 34 6.466 -4.227 -7.301 1.00 0.62 H new ATOM 0 HB2 ASP A 34 6.139 -1.814 -6.338 1.00 0.70 H new ATOM 0 HB3 ASP A 34 7.489 -2.193 -5.286 1.00 0.70 H new