USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 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 6 MET CE :methyl -105:sc=-0.00282 (180deg=0) USER MOD Set 1.2: A 17 GLN : amide:sc= -1.71 X(o=-1.7,f=-1.3) USER MOD Set 2.1: A 9 CYS SG : rot 169:sc= 0.0519 USER MOD Set 2.2: A 12 CYS SG : rot -52:sc= -0.764 USER MOD Set 2.3: A 16 ASN : amide:sc= -3.04! C(o=-2.2!,f=-9.4!) USER MOD Set 2.4: A 20 THR OG1 : rot 114:sc= 0.4 USER MOD Set 2.5: A 23 CYS SG : rot 76:sc= 1.32 USER MOD Set 2.6: A 26 CYS SG : rot 180:sc= -0.183 USER MOD Single : A 10 GLN : amide:sc= -0.957 K(o=-0.96,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0054) 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 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0285 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.838 2.370 2.169 1.00 0.00 N ATOM 47 CA ALA A 5 -10.769 3.211 2.692 1.00 0.00 C ATOM 48 C ALA A 5 -9.410 2.767 2.166 1.00 0.00 C ATOM 49 O ALA A 5 -8.958 1.657 2.444 1.00 0.00 O ATOM 50 CB ALA A 5 -10.777 3.192 4.212 1.00 0.00 C ATOM 0 HA ALA A 5 -10.946 4.231 2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.973 3.825 4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.734 3.567 4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.630 2.171 4.564 1.00 0.00 H new ATOM 56 N MET A 6 -8.759 3.642 1.408 1.00 0.00 N ATOM 57 CA MET A 6 -7.451 3.345 0.848 1.00 0.00 C ATOM 58 C MET A 6 -6.380 3.397 1.930 1.00 0.00 C ATOM 59 O MET A 6 -6.659 3.753 3.074 1.00 0.00 O ATOM 60 CB MET A 6 -7.123 4.348 -0.255 1.00 0.00 C ATOM 61 CG MET A 6 -8.008 4.219 -1.483 1.00 0.00 C ATOM 62 SD MET A 6 -9.319 5.457 -1.529 1.00 0.00 S ATOM 63 CE MET A 6 -9.542 5.646 -3.297 1.00 0.00 C ATOM 0 H MET A 6 -9.119 4.565 1.168 1.00 0.00 H new ATOM 0 HA MET A 6 -7.471 2.339 0.429 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.217 5.358 0.145 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.083 4.219 -0.553 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.395 4.312 -2.379 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.453 3.224 -1.503 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.096 6.586 -3.622 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.059 4.817 -3.815 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.607 5.649 -3.531 1.00 0.00 H new ATOM 73 N TRP A 7 -5.152 3.053 1.562 1.00 0.00 N ATOM 74 CA TRP A 7 -4.045 3.081 2.511 1.00 0.00 C ATOM 75 C TRP A 7 -2.822 3.760 1.917 1.00 0.00 C ATOM 76 O TRP A 7 -2.682 3.869 0.700 1.00 0.00 O ATOM 77 CB TRP A 7 -3.681 1.674 2.998 1.00 0.00 C ATOM 78 CG TRP A 7 -3.390 0.676 1.910 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.296 -0.062 1.199 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.095 0.289 1.430 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.641 -0.883 0.307 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.292 -0.685 0.432 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.788 0.671 1.746 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.233 -1.281 -0.248 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.263 0.080 1.067 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.035 -0.887 0.081 1.00 0.00 C ATOM 0 H TRP A 7 -4.898 2.753 0.621 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.381 3.663 3.370 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.808 1.746 3.647 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.501 1.294 3.608 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.368 -0.009 1.319 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.088 -1.532 -0.341 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.602 1.414 2.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.407 -2.028 -1.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.277 0.370 1.302 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.877 -1.331 -0.430 1.00 0.00 H new ATOM 97 N ALA A 8 -1.942 4.216 2.797 1.00 0.00 N ATOM 98 CA ALA A 8 -0.720 4.896 2.382 1.00 0.00 C ATOM 99 C ALA A 8 0.496 3.997 2.575 1.00 0.00 C ATOM 100 O ALA A 8 0.867 3.669 3.701 1.00 0.00 O ATOM 101 CB ALA A 8 -0.548 6.194 3.157 1.00 0.00 C ATOM 0 H ALA A 8 -2.051 4.128 3.807 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.804 5.130 1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.368 6.690 2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.400 6.847 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.489 5.976 4.223 1.00 0.00 H new ATOM 107 N CYS A 9 1.108 3.603 1.466 1.00 0.00 N ATOM 108 CA CYS A 9 2.278 2.741 1.501 1.00 0.00 C ATOM 109 C CYS A 9 3.465 3.447 2.141 1.00 0.00 C ATOM 110 O CYS A 9 3.495 4.674 2.234 1.00 0.00 O ATOM 111 CB CYS A 9 2.641 2.295 0.087 1.00 0.00 C ATOM 112 SG CYS A 9 3.852 0.950 0.021 1.00 0.00 S ATOM 0 H CYS A 9 0.810 3.869 0.527 1.00 0.00 H new ATOM 0 HA CYS A 9 2.035 1.868 2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.733 1.977 -0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.034 3.150 -0.462 1.00 0.00 H new ATOM 0 HG CYS A 9 3.922 0.488 -1.192 1.00 0.00 H new ATOM 117 N GLN A 10 4.446 2.664 2.573 1.00 0.00 N ATOM 118 CA GLN A 10 5.639 3.214 3.195 1.00 0.00 C ATOM 119 C GLN A 10 6.881 2.877 2.374 1.00 0.00 C ATOM 120 O GLN A 10 7.959 2.655 2.925 1.00 0.00 O ATOM 121 CB GLN A 10 5.795 2.682 4.622 1.00 0.00 C ATOM 122 CG GLN A 10 4.483 2.576 5.383 1.00 0.00 C ATOM 123 CD GLN A 10 3.974 1.150 5.469 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.318 0.410 6.391 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.149 0.757 4.506 1.00 0.00 N ATOM 0 H GLN A 10 4.437 1.646 2.503 1.00 0.00 H new ATOM 0 HA GLN A 10 5.531 4.298 3.234 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.263 1.698 4.584 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.472 3.336 5.172 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.618 2.971 6.390 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.732 3.197 4.895 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.890 1.404 3.761 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.774 -0.191 4.511 1.00 0.00 H new ATOM 134 N HIS A 11 6.722 2.846 1.053 1.00 0.00 N ATOM 135 CA HIS A 11 7.829 2.545 0.154 1.00 0.00 C ATOM 136 C HIS A 11 7.773 3.472 -1.049 1.00 0.00 C ATOM 137 O HIS A 11 8.708 4.229 -1.312 1.00 0.00 O ATOM 138 CB HIS A 11 7.768 1.086 -0.301 1.00 0.00 C ATOM 139 CG HIS A 11 9.115 0.454 -0.465 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.613 -0.491 0.405 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.065 0.638 -1.409 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.811 -0.860 0.005 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.109 -0.191 -1.093 1.00 0.00 N ATOM 0 H HIS A 11 5.835 3.026 0.583 1.00 0.00 H new ATOM 0 HA HIS A 11 8.769 2.699 0.685 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.192 0.511 0.424 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.232 1.031 -1.249 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.011 1.311 -2.252 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.443 -1.587 0.493 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.977 -0.277 -1.621 1.00 0.00 H new ATOM 152 N CYS A 12 6.655 3.423 -1.762 1.00 0.00 N ATOM 153 CA CYS A 12 6.448 4.269 -2.914 1.00 0.00 C ATOM 154 C CYS A 12 5.867 5.605 -2.471 1.00 0.00 C ATOM 155 O CYS A 12 6.173 6.649 -3.043 1.00 0.00 O ATOM 156 CB CYS A 12 5.502 3.589 -3.895 1.00 0.00 C ATOM 157 SG CYS A 12 3.993 2.930 -3.155 1.00 0.00 S ATOM 0 H CYS A 12 5.876 2.798 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 12 7.404 4.441 -3.408 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.228 4.305 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.034 2.775 -4.387 1.00 0.00 H new ATOM 0 HG CYS A 12 4.301 2.170 -2.146 1.00 0.00 H new ATOM 162 N THR A 13 5.035 5.544 -1.430 1.00 0.00 N ATOM 163 CA THR A 13 4.389 6.726 -0.848 1.00 0.00 C ATOM 164 C THR A 13 3.129 7.121 -1.620 1.00 0.00 C ATOM 165 O THR A 13 2.819 8.304 -1.765 1.00 0.00 O ATOM 166 CB THR A 13 5.376 7.903 -0.746 1.00 0.00 C ATOM 167 OG1 THR A 13 5.099 8.680 0.406 1.00 0.00 O ATOM 168 CG2 THR A 13 5.371 8.847 -1.937 1.00 0.00 C ATOM 0 H THR A 13 4.788 4.671 -0.964 1.00 0.00 H new ATOM 0 HA THR A 13 4.077 6.463 0.163 1.00 0.00 H new ATOM 0 HB THR A 13 6.357 7.430 -0.703 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.735 9.424 0.459 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.098 9.643 -1.773 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.634 8.295 -2.840 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.378 9.281 -2.053 1.00 0.00 H new ATOM 176 N PHE A 14 2.397 6.122 -2.095 1.00 0.00 N ATOM 177 CA PHE A 14 1.169 6.361 -2.832 1.00 0.00 C ATOM 178 C PHE A 14 -0.015 5.732 -2.116 1.00 0.00 C ATOM 179 O PHE A 14 0.148 4.866 -1.256 1.00 0.00 O ATOM 180 CB PHE A 14 1.282 5.796 -4.245 1.00 0.00 C ATOM 181 CG PHE A 14 0.071 6.042 -5.098 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.310 7.334 -5.425 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.684 4.983 -5.573 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.424 7.563 -6.212 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.798 5.206 -6.361 1.00 0.00 C ATOM 186 CZ PHE A 14 -2.168 6.497 -6.681 1.00 0.00 C ATOM 0 H PHE A 14 2.635 5.137 -1.981 1.00 0.00 H new ATOM 0 HA PHE A 14 1.009 7.438 -2.892 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.153 6.235 -4.732 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.459 4.722 -4.183 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.269 8.170 -5.062 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.399 3.971 -5.325 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.712 8.574 -6.460 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.378 4.371 -6.726 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.037 6.674 -7.297 1.00 0.00 H new ATOM 196 N MET A 15 -1.206 6.168 -2.487 1.00 0.00 N ATOM 197 CA MET A 15 -2.431 5.648 -1.894 1.00 0.00 C ATOM 198 C MET A 15 -2.896 4.419 -2.649 1.00 0.00 C ATOM 199 O MET A 15 -2.699 4.306 -3.859 1.00 0.00 O ATOM 200 CB MET A 15 -3.527 6.716 -1.889 1.00 0.00 C ATOM 201 CG MET A 15 -4.387 6.698 -0.636 1.00 0.00 C ATOM 202 SD MET A 15 -5.780 7.839 -0.733 1.00 0.00 S ATOM 203 CE MET A 15 -6.064 8.176 1.003 1.00 0.00 C ATOM 0 H MET A 15 -1.354 6.884 -3.199 1.00 0.00 H new ATOM 0 HA MET A 15 -2.222 5.369 -0.861 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.066 7.699 -1.989 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.166 6.573 -2.760 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.761 5.687 -0.471 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.771 6.955 0.226 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.899 8.869 1.107 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.298 7.246 1.521 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.168 8.618 1.439 1.00 0.00 H new ATOM 213 N ASN A 16 -3.480 3.483 -1.922 1.00 0.00 N ATOM 214 CA ASN A 16 -3.934 2.244 -2.516 1.00 0.00 C ATOM 215 C ASN A 16 -5.283 1.805 -1.952 1.00 0.00 C ATOM 216 O ASN A 16 -5.639 2.147 -0.826 1.00 0.00 O ATOM 217 CB ASN A 16 -2.882 1.180 -2.255 1.00 0.00 C ATOM 218 CG ASN A 16 -2.744 0.204 -3.398 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.610 -0.638 -3.621 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.646 0.317 -4.135 1.00 0.00 N ATOM 0 H ASN A 16 -3.650 3.560 -0.919 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.072 2.392 -3.587 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.921 1.662 -2.076 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.140 0.635 -1.347 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.495 -0.311 -4.924 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.954 1.032 -3.912 1.00 0.00 H new ATOM 227 N GLN A 17 -6.029 1.041 -2.745 1.00 0.00 N ATOM 228 CA GLN A 17 -7.340 0.553 -2.333 1.00 0.00 C ATOM 229 C GLN A 17 -7.231 -0.399 -1.142 1.00 0.00 C ATOM 230 O GLN A 17 -6.159 -0.931 -0.857 1.00 0.00 O ATOM 231 CB GLN A 17 -8.027 -0.147 -3.498 1.00 0.00 C ATOM 232 CG GLN A 17 -8.808 0.795 -4.401 1.00 0.00 C ATOM 233 CD GLN A 17 -10.197 1.094 -3.873 1.00 0.00 C ATOM 234 OE1 GLN A 17 -11.128 0.314 -4.066 1.00 0.00 O ATOM 235 NE2 GLN A 17 -10.342 2.232 -3.205 1.00 0.00 N ATOM 0 H GLN A 17 -5.746 0.746 -3.680 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.936 1.412 -2.025 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.276 -0.667 -4.093 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.704 -0.906 -3.106 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.256 1.729 -4.509 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.889 0.355 -5.395 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.541 2.849 -3.069 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.254 2.489 -2.828 1.00 0.00 H new ATOM 244 N PRO A 18 -8.350 -0.624 -0.428 1.00 0.00 N ATOM 245 CA PRO A 18 -8.381 -1.512 0.741 1.00 0.00 C ATOM 246 C PRO A 18 -8.300 -2.990 0.365 1.00 0.00 C ATOM 247 O PRO A 18 -8.152 -3.850 1.234 1.00 0.00 O ATOM 248 CB PRO A 18 -9.734 -1.202 1.381 1.00 0.00 C ATOM 249 CG PRO A 18 -10.587 -0.745 0.251 1.00 0.00 C ATOM 250 CD PRO A 18 -9.671 -0.024 -0.699 1.00 0.00 C ATOM 0 HA PRO A 18 -7.527 -1.343 1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.155 -2.083 1.865 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.643 -0.431 2.146 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.070 -1.590 -0.239 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.380 -0.086 0.603 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.973 -0.170 -1.736 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.669 1.051 -0.516 1.00 0.00 H new ATOM 258 N GLY A 19 -8.397 -3.282 -0.928 1.00 0.00 N ATOM 259 CA GLY A 19 -8.330 -4.659 -1.382 1.00 0.00 C ATOM 260 C GLY A 19 -6.957 -5.017 -1.912 1.00 0.00 C ATOM 261 O GLY A 19 -6.584 -6.189 -1.956 1.00 0.00 O ATOM 0 H GLY A 19 -8.521 -2.591 -1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.585 -5.325 -0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.073 -4.819 -2.163 1.00 0.00 H new ATOM 265 N THR A 20 -6.205 -3.999 -2.313 1.00 0.00 N ATOM 266 CA THR A 20 -4.864 -4.196 -2.843 1.00 0.00 C ATOM 267 C THR A 20 -3.820 -4.050 -1.748 1.00 0.00 C ATOM 268 O THR A 20 -3.012 -3.124 -1.772 1.00 0.00 O ATOM 269 CB THR A 20 -4.586 -3.189 -3.956 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.488 -2.099 -3.884 1.00 0.00 O ATOM 271 CG2 THR A 20 -4.700 -3.783 -5.335 1.00 0.00 C ATOM 0 H THR A 20 -6.504 -3.024 -2.280 1.00 0.00 H new ATOM 0 HA THR A 20 -4.804 -5.207 -3.246 1.00 0.00 H new ATOM 0 HB THR A 20 -3.558 -2.862 -3.800 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.995 -1.280 -3.668 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.491 -3.016 -6.080 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.983 -4.597 -5.441 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.709 -4.167 -5.483 1.00 0.00 H new ATOM 279 N GLY A 21 -3.830 -4.969 -0.789 1.00 0.00 N ATOM 280 CA GLY A 21 -2.859 -4.908 0.284 1.00 0.00 C ATOM 281 C GLY A 21 -1.451 -4.764 -0.246 1.00 0.00 C ATOM 282 O GLY A 21 -0.584 -4.190 0.411 1.00 0.00 O ATOM 0 H GLY A 21 -4.487 -5.748 -0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.090 -4.066 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.929 -5.811 0.891 1.00 0.00 H new ATOM 286 N HIS A 22 -1.227 -5.273 -1.452 1.00 0.00 N ATOM 287 CA HIS A 22 0.080 -5.177 -2.074 1.00 0.00 C ATOM 288 C HIS A 22 0.340 -3.726 -2.477 1.00 0.00 C ATOM 289 O HIS A 22 0.516 -2.876 -1.614 1.00 0.00 O ATOM 290 CB HIS A 22 0.179 -6.121 -3.276 1.00 0.00 C ATOM 291 CG HIS A 22 0.342 -7.559 -2.894 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.700 -8.343 -2.444 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.436 -8.359 -2.898 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.256 -9.560 -2.186 1.00 0.00 C ATOM 295 NE2 HIS A 22 1.036 -9.595 -2.455 1.00 0.00 N ATOM 0 H HIS A 22 -1.931 -5.753 -2.012 1.00 0.00 H new ATOM 0 HA HIS A 22 0.846 -5.484 -1.362 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.718 -6.015 -3.886 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.024 -5.820 -3.896 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.435 -8.077 -3.194 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.848 -10.385 -1.818 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.640 -10.410 -2.350 1.00 0.00 H new ATOM 304 N CYS A 23 0.347 -3.431 -3.774 1.00 0.00 N ATOM 305 CA CYS A 23 0.563 -2.069 -4.234 1.00 0.00 C ATOM 306 C CYS A 23 0.676 -2.004 -5.751 1.00 0.00 C ATOM 307 O CYS A 23 0.994 -2.994 -6.409 1.00 0.00 O ATOM 308 CB CYS A 23 1.816 -1.473 -3.600 1.00 0.00 C ATOM 309 SG CYS A 23 1.531 0.115 -2.785 1.00 0.00 S ATOM 0 H CYS A 23 0.206 -4.114 -4.518 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.304 -1.484 -3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.215 -2.179 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.577 -1.345 -4.370 1.00 0.00 H new ATOM 0 HG CYS A 23 0.928 -0.082 -1.650 1.00 0.00 H new ATOM 314 N GLU A 24 0.425 -0.818 -6.295 1.00 0.00 N ATOM 315 CA GLU A 24 0.509 -0.599 -7.730 1.00 0.00 C ATOM 316 C GLU A 24 1.719 0.268 -8.061 1.00 0.00 C ATOM 317 O GLU A 24 1.764 0.918 -9.105 1.00 0.00 O ATOM 318 CB GLU A 24 -0.771 0.066 -8.244 1.00 0.00 C ATOM 319 CG GLU A 24 -1.219 -0.448 -9.602 1.00 0.00 C ATOM 320 CD GLU A 24 -1.958 0.604 -10.407 1.00 0.00 C ATOM 321 OE1 GLU A 24 -3.087 0.968 -10.015 1.00 0.00 O ATOM 322 OE2 GLU A 24 -1.407 1.062 -11.431 1.00 0.00 O ATOM 0 H GLU A 24 0.161 0.008 -5.759 1.00 0.00 H new ATOM 0 HA GLU A 24 0.623 -1.565 -8.222 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.571 -0.096 -7.521 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.612 1.142 -8.306 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.348 -0.786 -10.164 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.865 -1.315 -9.464 1.00 0.00 H new ATOM 329 N MET A 25 2.701 0.267 -7.162 1.00 0.00 N ATOM 330 CA MET A 25 3.914 1.045 -7.353 1.00 0.00 C ATOM 331 C MET A 25 5.132 0.186 -7.053 1.00 0.00 C ATOM 332 O MET A 25 5.963 -0.054 -7.929 1.00 0.00 O ATOM 333 CB MET A 25 3.903 2.280 -6.451 1.00 0.00 C ATOM 334 CG MET A 25 4.338 3.553 -7.159 1.00 0.00 C ATOM 335 SD MET A 25 3.222 4.017 -8.498 1.00 0.00 S ATOM 336 CE MET A 25 4.361 4.801 -9.626 1.00 0.00 C ATOM 0 H MET A 25 2.676 -0.267 -6.293 1.00 0.00 H new ATOM 0 HA MET A 25 3.960 1.376 -8.391 1.00 0.00 H new ATOM 0 HB2 MET A 25 2.898 2.420 -6.053 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.561 2.104 -5.600 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.390 4.367 -6.436 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.343 3.417 -7.559 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.821 5.144 -10.509 1.00 0.00 H new ATOM 0 HE2 MET A 25 4.831 5.653 -9.135 1.00 0.00 H new ATOM 0 HE3 MET A 25 5.127 4.086 -9.925 1.00 0.00 H new ATOM 346 N CYS A 26 5.233 -0.285 -5.812 1.00 0.00 N ATOM 347 CA CYS A 26 6.347 -1.121 -5.420 1.00 0.00 C ATOM 348 C CYS A 26 6.104 -2.575 -5.817 1.00 0.00 C ATOM 349 O CYS A 26 6.965 -3.208 -6.426 1.00 0.00 O ATOM 350 CB CYS A 26 6.582 -1.020 -3.915 1.00 0.00 C ATOM 351 SG CYS A 26 5.087 -1.094 -2.902 1.00 0.00 S ATOM 0 H CYS A 26 4.558 -0.099 -5.070 1.00 0.00 H new ATOM 0 HA CYS A 26 7.236 -0.767 -5.942 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.249 -1.827 -3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.099 -0.084 -3.705 1.00 0.00 H new ATOM 0 HG CYS A 26 5.409 -1.001 -1.646 1.00 0.00 H new ATOM 356 N SER A 27 4.930 -3.101 -5.443 1.00 0.00 N ATOM 357 CA SER A 27 4.554 -4.489 -5.727 1.00 0.00 C ATOM 358 C SER A 27 4.863 -5.339 -4.512 1.00 0.00 C ATOM 359 O SER A 27 5.294 -6.487 -4.619 1.00 0.00 O ATOM 360 CB SER A 27 5.275 -5.039 -6.956 1.00 0.00 C ATOM 361 OG SER A 27 4.611 -6.179 -7.473 1.00 0.00 O ATOM 0 H SER A 27 4.217 -2.576 -4.936 1.00 0.00 H new ATOM 0 HA SER A 27 3.487 -4.518 -5.946 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.330 -4.268 -7.724 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.300 -5.300 -6.693 1.00 0.00 H new ATOM 0 HG SER A 27 4.514 -6.850 -6.765 1.00 0.00 H new ATOM 367 N LEU A 28 4.655 -4.735 -3.354 1.00 0.00 N ATOM 368 CA LEU A 28 4.916 -5.366 -2.086 1.00 0.00 C ATOM 369 C LEU A 28 3.647 -5.406 -1.244 1.00 0.00 C ATOM 370 O LEU A 28 2.657 -4.770 -1.583 1.00 0.00 O ATOM 371 CB LEU A 28 5.996 -4.574 -1.371 1.00 0.00 C ATOM 372 CG LEU A 28 7.421 -5.091 -1.554 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.415 -4.122 -0.942 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.580 -6.478 -0.949 1.00 0.00 C ATOM 0 H LEU A 28 4.297 -3.783 -3.275 1.00 0.00 H new ATOM 0 HA LEU A 28 5.249 -6.392 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.955 -3.542 -1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.767 -4.561 -0.305 1.00 0.00 H new ATOM 0 HG LEU A 28 7.622 -5.167 -2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.427 -4.503 -1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.324 -3.151 -1.429 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.210 -4.014 0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.604 -6.823 -1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.357 -6.438 0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.893 -7.169 -1.437 1.00 0.00 H new ATOM 386 N PRO A 29 3.671 -6.150 -0.132 1.00 0.00 N ATOM 387 CA PRO A 29 2.523 -6.277 0.766 1.00 0.00 C ATOM 388 C PRO A 29 2.369 -5.079 1.699 1.00 0.00 C ATOM 389 O PRO A 29 3.332 -4.356 1.960 1.00 0.00 O ATOM 390 CB PRO A 29 2.854 -7.537 1.562 1.00 0.00 C ATOM 391 CG PRO A 29 4.345 -7.574 1.608 1.00 0.00 C ATOM 392 CD PRO A 29 4.830 -6.923 0.337 1.00 0.00 C ATOM 0 HA PRO A 29 1.579 -6.326 0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.428 -7.496 2.564 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.450 -8.427 1.080 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.719 -7.043 2.483 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.705 -8.600 1.680 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.690 -6.280 0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.139 -7.665 -0.399 1.00 0.00 H new ATOM 400 N ARG A 30 1.155 -4.880 2.205 1.00 0.00 N ATOM 401 CA ARG A 30 0.872 -3.778 3.117 1.00 0.00 C ATOM 402 C ARG A 30 1.506 -4.012 4.478 1.00 0.00 C ATOM 403 O ARG A 30 1.526 -3.125 5.330 1.00 0.00 O ATOM 404 CB ARG A 30 -0.638 -3.591 3.265 1.00 0.00 C ATOM 405 CG ARG A 30 -1.082 -2.140 3.197 1.00 0.00 C ATOM 406 CD ARG A 30 -2.541 -1.985 3.592 1.00 0.00 C ATOM 407 NE ARG A 30 -2.844 -2.670 4.847 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.075 -2.994 5.236 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.119 -2.696 4.472 1.00 0.00 N ATOM 410 NH2 ARG A 30 -4.262 -3.616 6.391 1.00 0.00 N ATOM 0 H ARG A 30 0.350 -5.470 1.997 1.00 0.00 H new ATOM 0 HA ARG A 30 1.305 -2.871 2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.144 -4.154 2.480 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.956 -4.015 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.459 -1.537 3.857 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.935 -1.761 2.186 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.779 -0.926 3.690 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.175 -2.382 2.800 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.067 -2.914 5.461 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.980 -2.217 3.582 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.060 -2.946 4.775 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.463 -3.846 6.981 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.205 -3.864 6.690 1.00 0.00 H new ATOM 424 N THR A 31 2.017 -5.213 4.673 1.00 0.00 N ATOM 425 CA THR A 31 2.650 -5.579 5.928 1.00 0.00 C ATOM 426 C THR A 31 3.797 -6.558 5.691 1.00 0.00 C ATOM 427 O THR A 31 3.576 -7.709 5.313 1.00 0.00 O ATOM 428 CB THR A 31 1.610 -6.191 6.870 1.00 0.00 C ATOM 429 OG1 THR A 31 0.695 -5.204 7.313 1.00 0.00 O ATOM 430 CG2 THR A 31 2.210 -6.842 8.100 1.00 0.00 C ATOM 0 H THR A 31 2.006 -5.956 3.975 1.00 0.00 H new ATOM 0 HA THR A 31 3.064 -4.681 6.387 1.00 0.00 H new ATOM 0 HB THR A 31 1.113 -6.962 6.281 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.037 -5.614 7.913 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.413 -7.253 8.720 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.883 -7.644 7.796 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.766 -6.098 8.671 1.00 0.00 H new