USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 186 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 CYS SG : rot 172:sc= 0.142 USER MOD Set 1.2: A 12 CYS SG : rot -49:sc= -1.44 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.77 K(o=-3.5,f=-15!) USER MOD Set 1.4: A 20 THR OG1 : rot 93:sc= 1.01 USER MOD Set 1.5: A 23 CYS SG : rot 81:sc= 1.02 USER MOD Set 1.6: A 26 CYS SG : rot 180:sc= -0.464 USER MOD Single : A 6 MET CE :methyl -139:sc= -0.0395 (180deg=-0.124) USER MOD Single : A 10 GLN : amide:sc= -0.947 K(o=-0.95,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -2.41! C(o=-2.4!,f=-2.9!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 25 MET CE :methyl 170:sc= -0.331 (180deg=-0.662) USER MOD Single : A 27 SER OG : rot -54:sc= 0.0508 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.778 1.947 2.834 1.00 0.00 N ATOM 47 CA ALA A 5 -10.777 2.986 3.046 1.00 0.00 C ATOM 48 C ALA A 5 -9.427 2.576 2.469 1.00 0.00 C ATOM 49 O ALA A 5 -8.929 1.484 2.742 1.00 0.00 O ATOM 50 CB ALA A 5 -10.646 3.295 4.531 1.00 0.00 C ATOM 0 HA ALA A 5 -11.106 3.885 2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.896 4.072 4.676 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.605 3.640 4.917 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.343 2.394 5.065 1.00 0.00 H new ATOM 56 N MET A 6 -8.837 3.460 1.671 1.00 0.00 N ATOM 57 CA MET A 6 -7.545 3.193 1.056 1.00 0.00 C ATOM 58 C MET A 6 -6.431 3.269 2.092 1.00 0.00 C ATOM 59 O MET A 6 -6.678 3.568 3.261 1.00 0.00 O ATOM 60 CB MET A 6 -7.282 4.203 -0.058 1.00 0.00 C ATOM 61 CG MET A 6 -8.098 3.953 -1.317 1.00 0.00 C ATOM 62 SD MET A 6 -8.853 5.455 -1.968 1.00 0.00 S ATOM 63 CE MET A 6 -10.367 5.515 -1.013 1.00 0.00 C ATOM 0 H MET A 6 -9.235 4.369 1.436 1.00 0.00 H new ATOM 0 HA MET A 6 -7.563 2.187 0.637 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.501 5.204 0.313 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.222 4.182 -0.313 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.455 3.514 -2.080 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.879 3.224 -1.100 1.00 0.00 H new ATOM 0 HE1 MET A 6 -11.192 5.817 -1.658 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.574 4.529 -0.597 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.257 6.235 -0.202 1.00 0.00 H new ATOM 73 N TRP A 7 -5.202 3.013 1.656 1.00 0.00 N ATOM 74 CA TRP A 7 -4.058 3.071 2.558 1.00 0.00 C ATOM 75 C TRP A 7 -2.868 3.758 1.908 1.00 0.00 C ATOM 76 O TRP A 7 -2.772 3.848 0.685 1.00 0.00 O ATOM 77 CB TRP A 7 -3.656 1.678 3.057 1.00 0.00 C ATOM 78 CG TRP A 7 -3.371 0.668 1.977 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.283 -0.062 1.263 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.078 0.258 1.510 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.632 -0.899 0.381 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.281 -0.719 0.515 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.768 0.624 1.834 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.226 -1.334 -0.152 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.280 0.016 1.166 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.046 -0.955 0.185 1.00 0.00 C ATOM 0 H TRP A 7 -4.974 2.766 0.693 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.369 3.663 3.418 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.770 1.776 3.684 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.454 1.292 3.691 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.355 0.007 1.374 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.083 -1.546 -0.265 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.577 1.369 2.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.404 -2.084 -0.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.295 0.295 1.405 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.885 -1.414 -0.316 1.00 0.00 H new ATOM 97 N ALA A 8 -1.963 4.238 2.750 1.00 0.00 N ATOM 98 CA ALA A 8 -0.763 4.922 2.285 1.00 0.00 C ATOM 99 C ALA A 8 0.467 4.049 2.493 1.00 0.00 C ATOM 100 O ALA A 8 0.827 3.726 3.625 1.00 0.00 O ATOM 101 CB ALA A 8 -0.600 6.253 3.006 1.00 0.00 C ATOM 0 H ALA A 8 -2.038 4.166 3.765 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.868 5.116 1.217 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.300 6.753 2.648 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.467 6.883 2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.516 6.078 4.079 1.00 0.00 H new ATOM 107 N CYS A 9 1.102 3.663 1.395 1.00 0.00 N ATOM 108 CA CYS A 9 2.284 2.819 1.454 1.00 0.00 C ATOM 109 C CYS A 9 3.453 3.546 2.102 1.00 0.00 C ATOM 110 O CYS A 9 3.465 4.773 2.188 1.00 0.00 O ATOM 111 CB CYS A 9 2.671 2.359 0.052 1.00 0.00 C ATOM 112 SG CYS A 9 3.858 0.991 0.026 1.00 0.00 S ATOM 0 H CYS A 9 0.816 3.923 0.451 1.00 0.00 H new ATOM 0 HA CYS A 9 2.044 1.950 2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.770 2.055 -0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.094 3.203 -0.492 1.00 0.00 H new ATOM 0 HG CYS A 9 3.989 0.553 -1.191 1.00 0.00 H new ATOM 117 N GLN A 10 4.440 2.777 2.548 1.00 0.00 N ATOM 118 CA GLN A 10 5.620 3.345 3.178 1.00 0.00 C ATOM 119 C GLN A 10 6.876 2.996 2.384 1.00 0.00 C ATOM 120 O GLN A 10 7.950 2.803 2.955 1.00 0.00 O ATOM 121 CB GLN A 10 5.755 2.843 4.618 1.00 0.00 C ATOM 122 CG GLN A 10 4.432 2.757 5.362 1.00 0.00 C ATOM 123 CD GLN A 10 3.925 1.332 5.486 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.245 0.629 6.444 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.130 0.901 4.514 1.00 0.00 N ATOM 0 H GLN A 10 4.444 1.759 2.484 1.00 0.00 H new ATOM 0 HA GLN A 10 5.507 4.429 3.193 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.221 1.857 4.608 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.426 3.507 5.163 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.551 3.185 6.358 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.687 3.360 4.843 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.891 1.519 3.739 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.758 -0.048 4.543 1.00 0.00 H new ATOM 134 N HIS A 11 6.736 2.923 1.062 1.00 0.00 N ATOM 135 CA HIS A 11 7.856 2.607 0.186 1.00 0.00 C ATOM 136 C HIS A 11 7.809 3.504 -1.039 1.00 0.00 C ATOM 137 O HIS A 11 8.735 4.272 -1.300 1.00 0.00 O ATOM 138 CB HIS A 11 7.811 1.137 -0.233 1.00 0.00 C ATOM 139 CG HIS A 11 9.165 0.510 -0.361 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.827 0.401 -1.564 1.00 0.00 N ATOM 141 CD2 HIS A 11 9.973 -0.039 0.571 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.997 -0.193 -1.364 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.106 -0.469 -0.079 1.00 0.00 N ATOM 0 H HIS A 11 5.854 3.079 0.575 1.00 0.00 H new ATOM 0 HA HIS A 11 8.788 2.780 0.724 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.228 0.577 0.498 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.290 1.055 -1.187 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.768 -0.124 1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.733 -0.413 -2.123 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.903 -0.928 0.362 1.00 0.00 H new ATOM 152 N CYS A 12 6.706 3.421 -1.770 1.00 0.00 N ATOM 153 CA CYS A 12 6.506 4.238 -2.945 1.00 0.00 C ATOM 154 C CYS A 12 5.924 5.583 -2.534 1.00 0.00 C ATOM 155 O CYS A 12 6.226 6.612 -3.132 1.00 0.00 O ATOM 156 CB CYS A 12 5.569 3.533 -3.916 1.00 0.00 C ATOM 157 SG CYS A 12 4.045 2.908 -3.176 1.00 0.00 S ATOM 0 H CYS A 12 5.933 2.788 -1.562 1.00 0.00 H new ATOM 0 HA CYS A 12 7.463 4.399 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.310 4.225 -4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.102 2.700 -4.374 1.00 0.00 H new ATOM 0 HG CYS A 12 4.329 2.231 -2.103 1.00 0.00 H new ATOM 162 N THR A 13 5.094 5.544 -1.491 1.00 0.00 N ATOM 163 CA THR A 13 4.445 6.738 -0.938 1.00 0.00 C ATOM 164 C THR A 13 3.208 7.131 -1.741 1.00 0.00 C ATOM 165 O THR A 13 2.922 8.313 -1.932 1.00 0.00 O ATOM 166 CB THR A 13 5.440 7.908 -0.828 1.00 0.00 C ATOM 167 OG1 THR A 13 5.141 8.706 0.303 1.00 0.00 O ATOM 168 CG2 THR A 13 5.477 8.833 -2.032 1.00 0.00 C ATOM 0 H THR A 13 4.851 4.682 -1.003 1.00 0.00 H new ATOM 0 HA THR A 13 4.108 6.492 0.069 1.00 0.00 H new ATOM 0 HB THR A 13 6.414 7.425 -0.751 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.782 9.445 0.361 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.206 9.625 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.759 8.265 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.492 9.274 -2.182 1.00 0.00 H new ATOM 176 N PHE A 14 2.463 6.130 -2.192 1.00 0.00 N ATOM 177 CA PHE A 14 1.251 6.364 -2.954 1.00 0.00 C ATOM 178 C PHE A 14 0.048 5.787 -2.226 1.00 0.00 C ATOM 179 O PHE A 14 0.190 4.985 -1.303 1.00 0.00 O ATOM 180 CB PHE A 14 1.369 5.737 -4.342 1.00 0.00 C ATOM 181 CG PHE A 14 0.187 6.001 -5.231 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.134 7.294 -5.613 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.602 4.958 -5.686 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.220 7.540 -6.432 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.688 5.197 -6.505 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.998 6.490 -6.878 1.00 0.00 C ATOM 0 H PHE A 14 2.681 5.145 -2.040 1.00 0.00 H new ATOM 0 HA PHE A 14 1.114 7.440 -3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.268 6.118 -4.827 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.497 4.660 -4.234 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.471 8.119 -5.267 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.365 3.945 -5.397 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.460 8.552 -6.723 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.294 4.374 -6.853 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.847 6.680 -7.517 1.00 0.00 H new ATOM 196 N MET A 15 -1.132 6.193 -2.655 1.00 0.00 N ATOM 197 CA MET A 15 -2.369 5.712 -2.056 1.00 0.00 C ATOM 198 C MET A 15 -2.780 4.404 -2.703 1.00 0.00 C ATOM 199 O MET A 15 -2.490 4.157 -3.873 1.00 0.00 O ATOM 200 CB MET A 15 -3.482 6.752 -2.201 1.00 0.00 C ATOM 201 CG MET A 15 -4.427 6.799 -1.012 1.00 0.00 C ATOM 202 SD MET A 15 -5.047 8.461 -0.683 1.00 0.00 S ATOM 203 CE MET A 15 -5.903 8.202 0.868 1.00 0.00 C ATOM 0 H MET A 15 -1.263 6.857 -3.418 1.00 0.00 H new ATOM 0 HA MET A 15 -2.199 5.544 -0.992 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.033 7.736 -2.337 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.055 6.535 -3.102 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.269 6.131 -1.195 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.911 6.426 -0.127 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.342 9.142 1.203 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.691 7.462 0.729 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.197 7.844 1.618 1.00 0.00 H new ATOM 213 N ASN A 16 -3.423 3.553 -1.923 1.00 0.00 N ATOM 214 CA ASN A 16 -3.831 2.252 -2.409 1.00 0.00 C ATOM 215 C ASN A 16 -5.221 1.868 -1.907 1.00 0.00 C ATOM 216 O ASN A 16 -5.602 2.206 -0.788 1.00 0.00 O ATOM 217 CB ASN A 16 -2.803 1.232 -1.948 1.00 0.00 C ATOM 218 CG ASN A 16 -2.602 0.113 -2.942 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.210 -0.946 -2.830 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.737 0.346 -3.922 1.00 0.00 N ATOM 0 H ASN A 16 -3.672 3.741 -0.952 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.885 2.279 -3.497 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.851 1.735 -1.776 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.118 0.811 -0.993 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.555 -0.372 -4.623 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.255 1.243 -3.974 1.00 0.00 H new ATOM 227 N GLN A 17 -5.971 1.155 -2.742 1.00 0.00 N ATOM 228 CA GLN A 17 -7.319 0.721 -2.387 1.00 0.00 C ATOM 229 C GLN A 17 -7.296 -0.260 -1.213 1.00 0.00 C ATOM 230 O GLN A 17 -6.245 -0.797 -0.865 1.00 0.00 O ATOM 231 CB GLN A 17 -7.995 0.083 -3.594 1.00 0.00 C ATOM 232 CG GLN A 17 -8.765 1.069 -4.457 1.00 0.00 C ATOM 233 CD GLN A 17 -10.101 1.459 -3.856 1.00 0.00 C ATOM 234 OE1 GLN A 17 -11.040 0.664 -3.832 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.192 2.690 -3.366 1.00 0.00 N ATOM 0 H GLN A 17 -5.667 0.865 -3.672 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.888 1.598 -2.079 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.238 -0.407 -4.206 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.677 -0.693 -3.248 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.162 1.965 -4.602 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.929 0.632 -5.442 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.388 3.316 -3.407 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.066 3.009 -2.949 1.00 0.00 H new ATOM 244 N PRO A 18 -8.461 -0.500 -0.581 1.00 0.00 N ATOM 245 CA PRO A 18 -8.568 -1.414 0.564 1.00 0.00 C ATOM 246 C PRO A 18 -8.505 -2.887 0.165 1.00 0.00 C ATOM 247 O PRO A 18 -8.517 -3.769 1.024 1.00 0.00 O ATOM 248 CB PRO A 18 -9.941 -1.083 1.148 1.00 0.00 C ATOM 249 CG PRO A 18 -10.735 -0.593 -0.013 1.00 0.00 C ATOM 250 CD PRO A 18 -9.762 0.106 -0.925 1.00 0.00 C ATOM 0 HA PRO A 18 -7.739 -1.281 1.260 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.401 -1.961 1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.868 -0.324 1.927 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.224 -1.421 -0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.521 0.088 0.313 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.012 -0.052 -1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.759 1.183 -0.757 1.00 0.00 H new ATOM 258 N GLY A 19 -8.437 -3.153 -1.136 1.00 0.00 N ATOM 259 CA GLY A 19 -8.372 -4.524 -1.607 1.00 0.00 C ATOM 260 C GLY A 19 -6.994 -4.892 -2.117 1.00 0.00 C ATOM 261 O GLY A 19 -6.657 -6.072 -2.227 1.00 0.00 O ATOM 0 H GLY A 19 -8.426 -2.445 -1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.649 -5.198 -0.796 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.102 -4.667 -2.404 1.00 0.00 H new ATOM 265 N THR A 20 -6.197 -3.877 -2.428 1.00 0.00 N ATOM 266 CA THR A 20 -4.846 -4.086 -2.932 1.00 0.00 C ATOM 267 C THR A 20 -3.827 -4.021 -1.805 1.00 0.00 C ATOM 268 O THR A 20 -2.983 -3.128 -1.776 1.00 0.00 O ATOM 269 CB THR A 20 -4.514 -3.033 -3.984 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.249 -1.844 -3.755 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.807 -3.485 -5.390 1.00 0.00 C ATOM 0 H THR A 20 -6.465 -2.897 -2.339 1.00 0.00 H new ATOM 0 HA THR A 20 -4.801 -5.078 -3.381 1.00 0.00 H new ATOM 0 HB THR A 20 -3.442 -2.859 -3.889 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.715 -1.229 -3.210 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.549 -2.690 -6.089 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.218 -4.373 -5.617 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.867 -3.720 -5.483 1.00 0.00 H new ATOM 279 N GLY A 21 -3.897 -4.972 -0.881 1.00 0.00 N ATOM 280 CA GLY A 21 -2.954 -4.987 0.221 1.00 0.00 C ATOM 281 C GLY A 21 -1.527 -4.844 -0.259 1.00 0.00 C ATOM 282 O GLY A 21 -0.680 -4.287 0.438 1.00 0.00 O ATOM 0 H GLY A 21 -4.583 -5.727 -0.874 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.188 -4.176 0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.059 -5.919 0.777 1.00 0.00 H new ATOM 286 N HIS A 22 -1.265 -5.330 -1.468 1.00 0.00 N ATOM 287 CA HIS A 22 0.064 -5.231 -2.044 1.00 0.00 C ATOM 288 C HIS A 22 0.336 -3.780 -2.438 1.00 0.00 C ATOM 289 O HIS A 22 0.474 -2.927 -1.571 1.00 0.00 O ATOM 290 CB HIS A 22 0.203 -6.174 -3.243 1.00 0.00 C ATOM 291 CG HIS A 22 0.331 -7.616 -2.859 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.664 -8.312 -2.206 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.345 -8.494 -3.040 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.266 -9.555 -2.001 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.949 -9.691 -2.498 1.00 0.00 N ATOM 0 H HIS A 22 -1.953 -5.793 -2.062 1.00 0.00 H new ATOM 0 HA HIS A 22 0.806 -5.536 -1.306 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.665 -6.055 -3.891 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.077 -5.882 -3.825 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.290 -8.290 -3.521 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.838 -10.329 -1.510 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.504 -10.547 -2.482 1.00 0.00 H new ATOM 304 N CYS A 23 0.400 -3.488 -3.735 1.00 0.00 N ATOM 305 CA CYS A 23 0.634 -2.126 -4.192 1.00 0.00 C ATOM 306 C CYS A 23 0.814 -2.067 -5.701 1.00 0.00 C ATOM 307 O CYS A 23 1.343 -2.994 -6.314 1.00 0.00 O ATOM 308 CB CYS A 23 1.857 -1.523 -3.507 1.00 0.00 C ATOM 309 SG CYS A 23 1.556 0.101 -2.773 1.00 0.00 S ATOM 0 H CYS A 23 0.293 -4.174 -4.482 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.248 -1.543 -3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.199 -2.205 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.664 -1.439 -4.234 1.00 0.00 H new ATOM 0 HG CYS A 23 0.975 -0.045 -1.619 1.00 0.00 H new ATOM 314 N GLU A 24 0.386 -0.956 -6.289 1.00 0.00 N ATOM 315 CA GLU A 24 0.512 -0.753 -7.724 1.00 0.00 C ATOM 316 C GLU A 24 1.688 0.170 -8.019 1.00 0.00 C ATOM 317 O GLU A 24 1.711 0.858 -9.039 1.00 0.00 O ATOM 318 CB GLU A 24 -0.781 -0.165 -8.295 1.00 0.00 C ATOM 319 CG GLU A 24 -1.582 -1.152 -9.127 1.00 0.00 C ATOM 320 CD GLU A 24 -2.426 -0.471 -10.187 1.00 0.00 C ATOM 321 OE1 GLU A 24 -1.913 -0.253 -11.305 1.00 0.00 O ATOM 322 OE2 GLU A 24 -3.599 -0.155 -9.898 1.00 0.00 O ATOM 0 H GLU A 24 -0.052 -0.181 -5.791 1.00 0.00 H new ATOM 0 HA GLU A 24 0.693 -1.717 -8.200 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.402 0.193 -7.473 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.536 0.701 -8.910 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.900 -1.855 -9.607 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.229 -1.734 -8.471 1.00 0.00 H new ATOM 329 N MET A 25 2.666 0.178 -7.114 1.00 0.00 N ATOM 330 CA MET A 25 3.846 1.011 -7.272 1.00 0.00 C ATOM 331 C MET A 25 5.099 0.200 -6.980 1.00 0.00 C ATOM 332 O MET A 25 5.948 0.021 -7.852 1.00 0.00 O ATOM 333 CB MET A 25 3.772 2.224 -6.342 1.00 0.00 C ATOM 334 CG MET A 25 3.214 3.469 -7.010 1.00 0.00 C ATOM 335 SD MET A 25 4.505 4.586 -7.589 1.00 0.00 S ATOM 336 CE MET A 25 5.217 3.620 -8.919 1.00 0.00 C ATOM 0 H MET A 25 2.659 -0.386 -6.264 1.00 0.00 H new ATOM 0 HA MET A 25 3.887 1.367 -8.301 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.151 1.974 -5.481 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.770 2.442 -5.962 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.589 3.175 -7.853 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.571 3.997 -6.306 1.00 0.00 H new ATOM 0 HE1 MET A 25 5.907 4.241 -9.490 1.00 0.00 H new ATOM 0 HE2 MET A 25 5.755 2.768 -8.503 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.423 3.262 -9.574 1.00 0.00 H new ATOM 346 N CYS A 26 5.208 -0.300 -5.751 1.00 0.00 N ATOM 347 CA CYS A 26 6.354 -1.096 -5.369 1.00 0.00 C ATOM 348 C CYS A 26 6.159 -2.557 -5.767 1.00 0.00 C ATOM 349 O CYS A 26 7.040 -3.161 -6.378 1.00 0.00 O ATOM 350 CB CYS A 26 6.595 -0.993 -3.866 1.00 0.00 C ATOM 351 SG CYS A 26 5.111 -1.116 -2.843 1.00 0.00 S ATOM 0 H CYS A 26 4.517 -0.165 -5.013 1.00 0.00 H new ATOM 0 HA CYS A 26 7.226 -0.708 -5.896 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.288 -1.780 -3.570 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.084 -0.042 -3.656 1.00 0.00 H new ATOM 0 HG CYS A 26 5.439 -1.017 -1.589 1.00 0.00 H new ATOM 356 N SER A 27 5.004 -3.119 -5.391 1.00 0.00 N ATOM 357 CA SER A 27 4.667 -4.518 -5.674 1.00 0.00 C ATOM 358 C SER A 27 4.960 -5.355 -4.444 1.00 0.00 C ATOM 359 O SER A 27 5.400 -6.500 -4.532 1.00 0.00 O ATOM 360 CB SER A 27 5.435 -5.063 -6.877 1.00 0.00 C ATOM 361 OG SER A 27 4.822 -6.233 -7.389 1.00 0.00 O ATOM 0 H SER A 27 4.277 -2.616 -4.882 1.00 0.00 H new ATOM 0 HA SER A 27 3.607 -4.570 -5.922 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.482 -4.303 -7.657 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.462 -5.285 -6.586 1.00 0.00 H new ATOM 0 HG SER A 27 4.722 -6.891 -6.670 1.00 0.00 H new ATOM 367 N LEU A 28 4.726 -4.743 -3.293 1.00 0.00 N ATOM 368 CA LEU A 28 4.966 -5.363 -2.016 1.00 0.00 C ATOM 369 C LEU A 28 3.675 -5.430 -1.208 1.00 0.00 C ATOM 370 O LEU A 28 2.672 -4.835 -1.587 1.00 0.00 O ATOM 371 CB LEU A 28 6.008 -4.542 -1.274 1.00 0.00 C ATOM 372 CG LEU A 28 7.448 -5.029 -1.412 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.401 -4.042 -0.765 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.616 -6.414 -0.805 1.00 0.00 C ATOM 0 H LEU A 28 4.361 -3.793 -3.228 1.00 0.00 H new ATOM 0 HA LEU A 28 5.326 -6.382 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.955 -3.513 -1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.748 -4.527 -0.216 1.00 0.00 H new ATOM 0 HG LEU A 28 7.685 -5.098 -2.474 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.424 -4.402 -0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.305 -3.071 -1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.159 -3.943 0.293 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.651 -6.737 -0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.359 -6.381 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.959 -7.118 -1.316 1.00 0.00 H new ATOM 386 N PRO A 29 3.693 -6.151 -0.079 1.00 0.00 N ATOM 387 CA PRO A 29 2.524 -6.297 0.789 1.00 0.00 C ATOM 388 C PRO A 29 2.298 -5.077 1.678 1.00 0.00 C ATOM 389 O PRO A 29 3.205 -4.270 1.884 1.00 0.00 O ATOM 390 CB PRO A 29 2.878 -7.518 1.634 1.00 0.00 C ATOM 391 CG PRO A 29 4.366 -7.497 1.722 1.00 0.00 C ATOM 392 CD PRO A 29 4.863 -6.877 0.439 1.00 0.00 C ATOM 0 HA PRO A 29 1.600 -6.401 0.221 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.422 -7.462 2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.521 -8.438 1.170 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.695 -6.919 2.585 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.762 -8.505 1.844 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.703 -6.205 0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.206 -7.635 -0.265 1.00 0.00 H new ATOM 400 N ARG A 30 1.084 -4.953 2.210 1.00 0.00 N ATOM 401 CA ARG A 30 0.738 -3.838 3.085 1.00 0.00 C ATOM 402 C ARG A 30 1.428 -3.961 4.433 1.00 0.00 C ATOM 403 O ARG A 30 1.403 -3.039 5.247 1.00 0.00 O ATOM 404 CB ARG A 30 -0.776 -3.766 3.274 1.00 0.00 C ATOM 405 CG ARG A 30 -1.338 -2.359 3.177 1.00 0.00 C ATOM 406 CD ARG A 30 -2.859 -2.363 3.173 1.00 0.00 C ATOM 407 NE ARG A 30 -3.409 -3.279 4.171 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.658 -3.738 4.147 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.490 -3.369 3.181 1.00 0.00 N ATOM 410 NH2 ARG A 30 -5.077 -4.567 5.093 1.00 0.00 N ATOM 0 H ARG A 30 0.323 -5.613 2.049 1.00 0.00 H new ATOM 0 HA ARG A 30 1.083 -2.919 2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.257 -4.392 2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.032 -4.183 4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.977 -1.764 4.016 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.972 -1.882 2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.224 -1.354 3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.218 -2.647 2.184 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.800 -3.584 4.930 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.173 -2.730 2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.446 -3.724 3.168 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.442 -4.853 5.839 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.034 -4.919 5.075 1.00 0.00 H new ATOM 424 N THR A 31 2.038 -5.110 4.661 1.00 0.00 N ATOM 425 CA THR A 31 2.733 -5.369 5.909 1.00 0.00 C ATOM 426 C THR A 31 3.948 -6.265 5.676 1.00 0.00 C ATOM 427 O THR A 31 5.089 -5.838 5.853 1.00 0.00 O ATOM 428 CB THR A 31 1.774 -6.022 6.908 1.00 0.00 C ATOM 429 OG1 THR A 31 0.799 -5.091 7.342 1.00 0.00 O ATOM 430 CG2 THR A 31 2.459 -6.574 8.142 1.00 0.00 C ATOM 0 H THR A 31 2.066 -5.882 3.995 1.00 0.00 H new ATOM 0 HA THR A 31 3.085 -4.421 6.317 1.00 0.00 H new ATOM 0 HB THR A 31 1.323 -6.854 6.367 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.193 -5.525 7.979 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.715 -7.020 8.802 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.184 -7.332 7.847 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.971 -5.767 8.666 1.00 0.00 H new