USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= -0.0969 (180deg=-0.0969) USER MOD Single : A 28 SER OG : rot 180:sc= 0.141 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.345 8.795 8.164 1.00 0.00 N ATOM 47 CA CYS A 4 8.332 7.767 7.831 1.00 0.00 C ATOM 48 C CYS A 4 7.589 7.129 9.056 1.00 0.00 C ATOM 49 O CYS A 4 7.942 7.362 10.218 1.00 0.00 O ATOM 50 CB CYS A 4 9.087 6.701 7.056 1.00 0.00 C ATOM 51 SG CYS A 4 10.278 5.651 7.906 1.00 0.00 S ATOM 0 HA CYS A 4 7.527 8.239 7.267 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.346 6.047 6.597 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.616 7.202 6.245 1.00 0.00 H new ATOM 56 N ILE A 5 6.535 6.314 8.747 1.00 0.00 N ATOM 57 CA ILE A 5 5.722 5.630 9.824 1.00 0.00 C ATOM 58 C ILE A 5 6.081 4.140 9.680 1.00 0.00 C ATOM 59 O ILE A 5 5.491 3.406 8.885 1.00 0.00 O ATOM 60 CB ILE A 5 4.158 5.809 9.714 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.824 7.299 9.567 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.437 5.206 10.967 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.406 7.561 9.139 1.00 0.00 C ATOM 0 H ILE A 5 6.229 6.113 7.795 1.00 0.00 H new ATOM 0 HA ILE A 5 5.965 6.074 10.789 1.00 0.00 H new ATOM 0 HB ILE A 5 3.802 5.272 8.835 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.005 7.799 10.519 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.502 7.744 8.839 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.360 5.342 10.867 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.663 4.142 11.040 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.785 5.714 11.866 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.244 8.636 9.056 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.225 7.091 8.172 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.720 7.146 9.878 1.00 0.00 H new ATOM 75 N ALA A 6 7.057 3.666 10.462 1.00 0.00 N ATOM 76 CA ALA A 6 7.599 2.285 10.270 1.00 0.00 C ATOM 77 C ALA A 6 6.702 1.140 10.881 1.00 0.00 C ATOM 78 O ALA A 6 7.164 0.021 11.124 1.00 0.00 O ATOM 79 CB ALA A 6 8.993 2.288 10.928 1.00 0.00 C ATOM 0 H ALA A 6 7.490 4.192 11.221 1.00 0.00 H new ATOM 0 HA ALA A 6 7.629 2.060 9.204 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.447 1.303 10.823 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.624 3.032 10.441 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.895 2.531 11.986 1.00 0.00 H new ATOM 85 N GLU A 7 5.422 1.460 11.112 1.00 0.00 N ATOM 86 CA GLU A 7 4.456 0.638 11.866 1.00 0.00 C ATOM 87 C GLU A 7 3.295 0.099 11.009 1.00 0.00 C ATOM 88 O GLU A 7 3.018 0.526 9.888 1.00 0.00 O ATOM 89 CB GLU A 7 3.930 1.547 13.023 1.00 0.00 C ATOM 90 CG GLU A 7 4.940 1.915 14.133 1.00 0.00 C ATOM 91 CD GLU A 7 4.323 2.838 15.188 1.00 0.00 C ATOM 92 OE1 GLU A 7 3.850 2.434 16.249 1.00 0.00 O ATOM 93 OE2 GLU A 7 4.353 4.156 14.805 1.00 0.00 O ATOM 0 H GLU A 7 5.012 2.329 10.768 1.00 0.00 H new ATOM 0 HA GLU A 7 4.951 -0.259 12.238 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.555 2.472 12.585 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.081 1.047 13.489 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.298 1.004 14.613 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.807 2.403 13.687 1.00 0.00 H new ATOM 101 N ASP A 8 2.624 -0.863 11.660 1.00 0.00 N ATOM 102 CA ASP A 8 1.316 -1.413 11.250 1.00 0.00 C ATOM 103 C ASP A 8 0.430 -0.967 12.436 1.00 0.00 C ATOM 104 O ASP A 8 0.636 -1.267 13.619 1.00 0.00 O ATOM 105 CB ASP A 8 1.224 -2.952 11.061 1.00 0.00 C ATOM 106 CG ASP A 8 2.164 -3.814 11.928 1.00 0.00 C ATOM 107 OD1 ASP A 8 1.869 -4.204 13.057 1.00 0.00 O ATOM 108 OD2 ASP A 8 3.350 -4.090 11.297 1.00 0.00 O ATOM 0 H ASP A 8 2.984 -1.295 12.511 1.00 0.00 H new ATOM 0 HA ASP A 8 1.043 -1.058 10.256 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.198 -3.259 11.263 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.424 -3.179 10.014 1.00 0.00 H new ATOM 114 N TYR A 9 -0.554 -0.184 12.011 1.00 0.00 N ATOM 115 CA TYR A 9 -1.495 0.626 12.858 1.00 0.00 C ATOM 116 C TYR A 9 -0.743 1.796 13.627 1.00 0.00 C ATOM 117 O TYR A 9 -1.086 2.129 14.764 1.00 0.00 O ATOM 118 CB TYR A 9 -2.278 -0.346 13.821 1.00 0.00 C ATOM 119 CG TYR A 9 -2.961 -1.552 13.113 1.00 0.00 C ATOM 120 CD1 TYR A 9 -3.960 -1.335 12.154 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.405 -2.833 13.238 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.364 -2.369 11.311 1.00 0.00 C ATOM 123 CE2 TYR A 9 -2.811 -3.865 12.396 1.00 0.00 C ATOM 124 CZ TYR A 9 -3.788 -3.631 11.431 1.00 0.00 C ATOM 125 OH TYR A 9 -4.152 -4.634 10.570 1.00 0.00 O ATOM 0 H TYR A 9 -0.749 -0.074 11.016 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.220 1.130 12.219 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.586 -0.727 14.572 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.040 0.226 14.351 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.419 -0.361 12.068 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.656 -3.021 13.993 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.124 -2.191 10.565 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.369 -4.846 12.491 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.656 -5.450 10.790 1.00 0.00 H new ATOM 135 N GLY A 10 0.223 2.471 12.949 1.00 0.00 N ATOM 136 CA GLY A 10 0.849 3.744 13.396 1.00 0.00 C ATOM 137 C GLY A 10 0.128 4.927 12.757 1.00 0.00 C ATOM 138 O GLY A 10 -0.434 4.852 11.665 1.00 0.00 O ATOM 0 H GLY A 10 0.595 2.139 12.059 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.802 3.821 14.482 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.904 3.757 13.121 1.00 0.00 H new ATOM 142 N LYS A 11 0.161 6.037 13.473 1.00 0.00 N ATOM 143 CA LYS A 11 -0.680 7.223 13.123 1.00 0.00 C ATOM 144 C LYS A 11 -0.116 7.946 11.864 1.00 0.00 C ATOM 145 O LYS A 11 1.015 8.438 11.814 1.00 0.00 O ATOM 146 CB LYS A 11 -0.752 8.245 14.285 1.00 0.00 C ATOM 147 CG LYS A 11 0.510 8.574 15.126 1.00 0.00 C ATOM 148 CD LYS A 11 0.301 9.652 16.214 1.00 0.00 C ATOM 149 CE LYS A 11 -0.633 9.287 17.389 1.00 0.00 C ATOM 150 NZ LYS A 11 -0.096 8.218 18.254 1.00 0.00 N ATOM 0 H LYS A 11 0.748 6.165 14.297 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.683 6.845 12.922 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.112 9.184 13.865 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.516 7.891 14.977 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.860 7.659 15.604 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.301 8.905 14.454 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.276 9.913 16.624 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.093 10.547 15.733 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.811 10.177 17.992 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.598 8.973 16.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.770 8.021 19.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.049 7.356 17.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.812 8.523 18.660 1.00 0.00 H new ATOM 163 N CYS A 12 -1.010 7.955 10.871 1.00 0.00 N ATOM 164 CA CYS A 12 -0.785 8.543 9.524 1.00 0.00 C ATOM 165 C CYS A 12 -1.927 9.510 9.149 1.00 0.00 C ATOM 166 O CYS A 12 -2.919 9.675 9.871 1.00 0.00 O ATOM 167 CB CYS A 12 -0.721 7.406 8.466 1.00 0.00 C ATOM 168 SG CYS A 12 -2.169 6.385 8.345 1.00 0.00 S ATOM 0 H CYS A 12 -1.939 7.545 10.973 1.00 0.00 H new ATOM 0 HA CYS A 12 0.154 9.095 9.544 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.531 7.853 7.490 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.133 6.768 8.696 1.00 0.00 H new ATOM 173 N THR A 13 -1.771 10.156 7.977 1.00 0.00 N ATOM 174 CA THR A 13 -2.903 10.937 7.385 1.00 0.00 C ATOM 175 C THR A 13 -2.828 10.740 5.842 1.00 0.00 C ATOM 176 O THR A 13 -1.761 10.583 5.233 1.00 0.00 O ATOM 177 CB THR A 13 -2.878 12.486 7.759 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.279 13.278 6.743 1.00 0.00 O ATOM 179 CG2 THR A 13 -2.079 12.895 9.017 1.00 0.00 C ATOM 0 H THR A 13 -0.910 10.162 7.429 1.00 0.00 H new ATOM 0 HA THR A 13 -3.841 10.566 7.798 1.00 0.00 H new ATOM 0 HB THR A 13 -3.943 12.659 7.916 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.287 14.220 7.015 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.145 13.974 9.155 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.493 12.391 9.891 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.035 12.608 8.894 1.00 0.00 H new ATOM 187 N TRP A 14 -4.016 10.849 5.222 1.00 0.00 N ATOM 188 CA TRP A 14 -4.146 10.933 3.738 1.00 0.00 C ATOM 189 C TRP A 14 -3.904 12.435 3.382 1.00 0.00 C ATOM 190 O TRP A 14 -4.765 13.306 3.543 1.00 0.00 O ATOM 191 CB TRP A 14 -5.537 10.400 3.290 1.00 0.00 C ATOM 192 CG TRP A 14 -5.761 8.873 3.434 1.00 0.00 C ATOM 193 CD1 TRP A 14 -4.773 7.855 3.498 1.00 0.00 C ATOM 194 CD2 TRP A 14 -6.971 8.197 3.496 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.336 6.574 3.613 1.00 0.00 N ATOM 196 CE2 TRP A 14 -6.699 6.806 3.602 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.312 8.661 3.459 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.763 5.875 3.666 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.344 7.723 3.528 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.074 6.352 3.630 1.00 0.00 C ATOM 0 H TRP A 14 -4.907 10.882 5.717 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.424 10.311 3.208 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.304 10.915 3.868 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.688 10.672 2.245 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.710 8.044 3.462 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.852 5.679 3.687 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.529 9.716 3.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.564 4.816 3.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.370 8.061 3.502 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.895 5.652 3.682 1.00 0.00 H new ATOM 211 N GLY A 15 -2.654 12.684 2.959 1.00 0.00 N ATOM 212 CA GLY A 15 -2.064 14.038 2.813 1.00 0.00 C ATOM 213 C GLY A 15 -1.169 14.307 4.057 1.00 0.00 C ATOM 214 O GLY A 15 -1.449 15.210 4.849 1.00 0.00 O ATOM 0 H GLY A 15 -2.007 11.939 2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.475 14.101 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.849 14.790 2.738 1.00 0.00 H new ATOM 218 N GLY A 16 -0.121 13.481 4.211 1.00 0.00 N ATOM 219 CA GLY A 16 0.707 13.393 5.435 1.00 0.00 C ATOM 220 C GLY A 16 1.909 12.472 5.200 1.00 0.00 C ATOM 221 O GLY A 16 2.432 12.319 4.088 1.00 0.00 O ATOM 0 H GLY A 16 0.184 12.842 3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.052 14.387 5.721 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.106 13.014 6.262 1.00 0.00 H new ATOM 225 N THR A 17 2.321 11.839 6.305 1.00 0.00 N ATOM 226 CA THR A 17 3.314 10.724 6.244 1.00 0.00 C ATOM 227 C THR A 17 2.490 9.425 5.921 1.00 0.00 C ATOM 228 O THR A 17 1.383 9.173 6.436 1.00 0.00 O ATOM 229 CB THR A 17 4.124 10.511 7.579 1.00 0.00 C ATOM 230 OG1 THR A 17 4.416 11.760 8.199 1.00 0.00 O ATOM 231 CG2 THR A 17 5.471 9.818 7.309 1.00 0.00 C ATOM 0 H THR A 17 1.997 12.064 7.245 1.00 0.00 H new ATOM 0 HA THR A 17 4.062 10.963 5.488 1.00 0.00 H new ATOM 0 HB THR A 17 3.501 9.893 8.225 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.918 11.605 9.027 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.007 9.685 8.249 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.294 8.845 6.851 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.068 10.433 6.635 1.00 0.00 H new ATOM 239 N LYS A 18 3.133 8.640 5.041 1.00 0.00 N ATOM 240 CA LYS A 18 2.747 7.245 4.696 1.00 0.00 C ATOM 241 C LYS A 18 3.662 6.299 5.517 1.00 0.00 C ATOM 242 O LYS A 18 4.614 6.674 6.222 1.00 0.00 O ATOM 243 CB LYS A 18 2.899 6.956 3.162 1.00 0.00 C ATOM 244 CG LYS A 18 2.688 8.058 2.091 1.00 0.00 C ATOM 245 CD LYS A 18 1.228 8.399 1.725 1.00 0.00 C ATOM 246 CE LYS A 18 0.448 9.202 2.781 1.00 0.00 C ATOM 247 NZ LYS A 18 -0.887 9.565 2.280 1.00 0.00 N ATOM 0 H LYS A 18 3.958 8.958 4.532 1.00 0.00 H new ATOM 0 HA LYS A 18 1.696 7.086 4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.905 6.564 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.205 6.150 2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.173 8.969 2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.204 7.751 1.181 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.228 8.963 0.793 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.693 7.469 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.351 8.614 3.694 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.002 10.104 3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.396 10.106 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.790 10.145 1.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.420 8.701 2.055 1.00 0.00 H new ATOM 260 N CYS A 19 3.338 5.009 5.409 1.00 0.00 N ATOM 261 CA CYS A 19 3.958 3.996 6.292 1.00 0.00 C ATOM 262 C CYS A 19 5.224 3.492 5.498 1.00 0.00 C ATOM 263 O CYS A 19 5.201 3.078 4.337 1.00 0.00 O ATOM 264 CB CYS A 19 2.845 3.000 6.679 1.00 0.00 C ATOM 265 SG CYS A 19 1.466 3.972 7.350 1.00 0.00 S ATOM 0 H CYS A 19 2.666 4.638 4.737 1.00 0.00 H new ATOM 0 HA CYS A 19 4.343 4.316 7.260 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.524 2.425 5.810 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.208 2.285 7.418 1.00 0.00 H new ATOM 270 N CYS A 20 6.333 3.700 6.221 1.00 0.00 N ATOM 271 CA CYS A 20 7.761 3.698 5.812 1.00 0.00 C ATOM 272 C CYS A 20 8.192 2.791 4.613 1.00 0.00 C ATOM 273 O CYS A 20 8.645 3.347 3.609 1.00 0.00 O ATOM 274 CB CYS A 20 8.595 3.277 7.046 1.00 0.00 C ATOM 275 SG CYS A 20 10.270 3.920 6.879 1.00 0.00 S ATOM 0 H CYS A 20 6.252 3.896 7.219 1.00 0.00 H new ATOM 0 HA CYS A 20 7.936 4.710 5.448 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.136 3.659 7.958 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.617 2.191 7.131 1.00 0.00 H new ATOM 280 N ARG A 21 8.114 1.452 4.716 1.00 0.00 N ATOM 281 CA ARG A 21 8.714 0.501 3.717 1.00 0.00 C ATOM 282 C ARG A 21 7.727 0.064 2.587 1.00 0.00 C ATOM 283 O ARG A 21 7.701 -1.080 2.122 1.00 0.00 O ATOM 284 CB ARG A 21 9.231 -0.712 4.549 1.00 0.00 C ATOM 285 CG ARG A 21 10.341 -1.546 3.864 1.00 0.00 C ATOM 286 CD ARG A 21 10.692 -2.868 4.578 1.00 0.00 C ATOM 287 NE ARG A 21 11.320 -2.647 5.924 1.00 0.00 N ATOM 288 CZ ARG A 21 10.896 -2.870 7.107 1.00 0.00 C ATOM 289 NH1 ARG A 21 9.702 -3.396 7.364 1.00 0.00 N ATOM 290 NH2 ARG A 21 11.678 -2.562 8.124 1.00 0.00 N ATOM 0 H ARG A 21 7.638 0.983 5.486 1.00 0.00 H new ATOM 0 HA ARG A 21 9.519 0.991 3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.609 -0.345 5.503 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.389 -1.367 4.771 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.029 -1.772 2.844 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.242 -0.937 3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.787 -3.464 4.697 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.374 -3.445 3.953 1.00 0.00 H new ATOM 0 HE ARG A 21 12.257 -2.245 5.886 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.077 -3.641 6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.411 -3.554 8.329 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.598 -2.155 7.955 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.362 -2.730 9.079 1.00 0.00 H new ATOM 303 N GLY A 22 6.924 1.032 2.165 1.00 0.00 N ATOM 304 CA GLY A 22 5.771 0.811 1.257 1.00 0.00 C ATOM 305 C GLY A 22 4.533 0.109 1.850 1.00 0.00 C ATOM 306 O GLY A 22 3.909 -0.739 1.207 1.00 0.00 O ATOM 0 H GLY A 22 7.043 2.008 2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.457 1.779 0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.118 0.224 0.407 1.00 0.00 H new ATOM 310 N ARG A 23 4.188 0.536 3.063 1.00 0.00 N ATOM 311 CA ARG A 23 2.939 0.178 3.750 1.00 0.00 C ATOM 312 C ARG A 23 1.865 1.271 3.376 1.00 0.00 C ATOM 313 O ARG A 23 2.123 2.480 3.559 1.00 0.00 O ATOM 314 CB ARG A 23 3.163 0.146 5.289 1.00 0.00 C ATOM 315 CG ARG A 23 3.554 -1.130 6.036 1.00 0.00 C ATOM 316 CD ARG A 23 4.930 -1.743 5.716 1.00 0.00 C ATOM 317 NE ARG A 23 6.061 -1.015 6.375 1.00 0.00 N ATOM 318 CZ ARG A 23 6.584 -1.142 7.531 1.00 0.00 C ATOM 319 NH1 ARG A 23 6.135 -1.999 8.443 1.00 0.00 N ATOM 320 NH2 ARG A 23 7.625 -0.394 7.833 1.00 0.00 N ATOM 0 H ARG A 23 4.782 1.157 3.613 1.00 0.00 H new ATOM 0 HA ARG A 23 2.601 -0.812 3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.935 0.884 5.507 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.241 0.505 5.746 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.519 -0.919 7.105 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.794 -1.885 5.835 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.941 -2.785 6.035 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.082 -1.739 4.637 1.00 0.00 H new ATOM 0 HE ARG A 23 6.488 -0.290 5.798 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.335 -2.595 8.232 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.591 -2.060 9.353 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.994 0.267 7.149 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.063 -0.476 8.751 1.00 0.00 H new ATOM 333 N PRO A 24 0.647 0.903 2.873 1.00 0.00 N ATOM 334 CA PRO A 24 -0.479 1.856 2.728 1.00 0.00 C ATOM 335 C PRO A 24 -1.150 2.185 4.103 1.00 0.00 C ATOM 336 O PRO A 24 -0.713 1.709 5.160 1.00 0.00 O ATOM 337 CB PRO A 24 -1.385 1.129 1.711 1.00 0.00 C ATOM 338 CG PRO A 24 -1.140 -0.366 1.924 1.00 0.00 C ATOM 339 CD PRO A 24 0.299 -0.468 2.437 1.00 0.00 C ATOM 0 HA PRO A 24 -0.198 2.849 2.379 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.433 1.380 1.873 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.141 1.423 0.690 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.845 -0.782 2.644 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.267 -0.922 0.995 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.375 -1.176 3.262 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.973 -0.817 1.655 1.00 0.00 H new ATOM 347 N CYS A 25 -2.197 3.024 4.085 1.00 0.00 N ATOM 348 CA CYS A 25 -2.951 3.387 5.314 1.00 0.00 C ATOM 349 C CYS A 25 -4.472 3.155 5.065 1.00 0.00 C ATOM 350 O CYS A 25 -5.013 3.329 3.967 1.00 0.00 O ATOM 351 CB CYS A 25 -2.659 4.861 5.702 1.00 0.00 C ATOM 352 SG CYS A 25 -1.613 4.894 7.143 1.00 0.00 S ATOM 0 H CYS A 25 -2.548 3.469 3.237 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.634 2.758 6.146 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.173 5.378 4.874 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.592 5.388 5.903 1.00 0.00 H new ATOM 357 N ARG A 26 -5.138 2.752 6.159 1.00 0.00 N ATOM 358 CA ARG A 26 -6.615 2.657 6.258 1.00 0.00 C ATOM 359 C ARG A 26 -6.953 3.381 7.580 1.00 0.00 C ATOM 360 O ARG A 26 -6.359 3.113 8.638 1.00 0.00 O ATOM 361 CB ARG A 26 -7.112 1.184 6.270 1.00 0.00 C ATOM 362 CG ARG A 26 -6.914 0.385 4.961 1.00 0.00 C ATOM 363 CD ARG A 26 -7.726 0.899 3.755 1.00 0.00 C ATOM 364 NE ARG A 26 -7.453 0.084 2.547 1.00 0.00 N ATOM 365 CZ ARG A 26 -7.871 0.394 1.305 1.00 0.00 C ATOM 366 NH1 ARG A 26 -8.588 1.477 1.010 1.00 0.00 N ATOM 367 NH2 ARG A 26 -7.549 -0.424 0.320 1.00 0.00 N ATOM 0 H ARG A 26 -4.662 2.477 7.018 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.109 3.106 5.396 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.599 0.656 7.074 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.174 1.183 6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.856 0.400 4.700 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.183 -0.655 5.144 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.790 0.866 3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.474 1.941 3.560 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.910 -0.772 2.665 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.852 2.130 1.748 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.873 1.653 0.047 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.999 -1.262 0.512 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.850 -0.218 -0.633 1.00 0.00 H new ATOM 380 N CYS A 27 -7.896 4.339 7.522 1.00 0.00 N ATOM 381 CA CYS A 27 -8.096 5.254 8.667 1.00 0.00 C ATOM 382 C CYS A 27 -8.885 4.595 9.846 1.00 0.00 C ATOM 383 O CYS A 27 -9.474 3.513 9.743 1.00 0.00 O ATOM 384 CB CYS A 27 -8.862 6.501 8.174 1.00 0.00 C ATOM 385 SG CYS A 27 -8.015 7.294 6.804 1.00 0.00 S ATOM 0 H CYS A 27 -8.513 4.500 6.726 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.112 5.518 9.053 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.867 6.213 7.865 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.972 7.210 8.995 1.00 0.00 H new ATOM 390 N SER A 28 -8.850 5.304 10.990 1.00 0.00 N ATOM 391 CA SER A 28 -9.426 4.849 12.282 1.00 0.00 C ATOM 392 C SER A 28 -10.995 4.853 12.291 1.00 0.00 C ATOM 393 O SER A 28 -11.686 4.897 11.267 1.00 0.00 O ATOM 394 CB SER A 28 -8.771 5.798 13.336 1.00 0.00 C ATOM 395 OG SER A 28 -8.811 5.219 14.635 1.00 0.00 O ATOM 0 H SER A 28 -8.415 6.225 11.050 1.00 0.00 H new ATOM 0 HA SER A 28 -9.206 3.804 12.498 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.737 6.001 13.056 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.293 6.755 13.344 1.00 0.00 H new ATOM 0 HG SER A 28 -8.394 5.830 15.278 1.00 0.00 H new ATOM 401 N MET A 29 -11.517 4.735 13.512 1.00 0.00 N ATOM 402 CA MET A 29 -12.963 4.528 13.830 1.00 0.00 C ATOM 403 C MET A 29 -13.907 5.706 13.444 1.00 0.00 C ATOM 404 O MET A 29 -15.015 5.488 12.944 1.00 0.00 O ATOM 405 CB MET A 29 -13.025 4.272 15.361 1.00 0.00 C ATOM 406 CG MET A 29 -12.637 5.360 16.383 1.00 0.00 C ATOM 407 SD MET A 29 -12.549 4.633 18.032 1.00 0.00 S ATOM 408 CE MET A 29 -12.147 6.094 19.012 1.00 0.00 C ATOM 0 H MET A 29 -10.938 4.780 14.350 1.00 0.00 H new ATOM 0 HA MET A 29 -13.330 3.695 13.231 1.00 0.00 H new ATOM 0 HB2 MET A 29 -14.048 3.975 15.590 1.00 0.00 H new ATOM 0 HB3 MET A 29 -12.390 3.409 15.562 1.00 0.00 H new ATOM 0 HG2 MET A 29 -11.676 5.799 16.116 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.371 6.166 16.368 1.00 0.00 H new ATOM 0 HE1 MET A 29 -12.057 5.815 20.062 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.203 6.515 18.667 1.00 0.00 H new ATOM 0 HE3 MET A 29 -12.938 6.836 18.900 1.00 0.00 H new ATOM 418 N ILE A 30 -13.426 6.931 13.673 1.00 0.00 N ATOM 419 CA ILE A 30 -14.124 8.195 13.278 1.00 0.00 C ATOM 420 C ILE A 30 -13.998 8.366 11.723 1.00 0.00 C ATOM 421 O ILE A 30 -15.023 8.495 11.047 1.00 0.00 O ATOM 422 CB ILE A 30 -13.501 9.421 14.069 1.00 0.00 C ATOM 423 CG1 ILE A 30 -13.751 9.299 15.608 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.137 10.762 13.597 1.00 0.00 C ATOM 425 CD1 ILE A 30 -12.918 10.243 16.493 1.00 0.00 C ATOM 0 H ILE A 30 -12.534 7.093 14.141 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.182 8.153 13.535 1.00 0.00 H new ATOM 0 HB ILE A 30 -12.430 9.410 13.866 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -14.807 9.485 15.802 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -13.547 8.272 15.911 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -13.695 11.589 14.152 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -13.949 10.899 12.532 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -15.212 10.738 13.776 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -13.169 10.076 17.540 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -11.857 10.045 16.338 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -13.137 11.277 16.228 1.00 0.00 H new ATOM 437 N GLY A 31 -12.765 8.387 11.192 1.00 0.00 N ATOM 438 CA GLY A 31 -12.500 8.756 9.779 1.00 0.00 C ATOM 439 C GLY A 31 -11.253 9.641 9.590 1.00 0.00 C ATOM 440 O GLY A 31 -10.411 9.344 8.739 1.00 0.00 O ATOM 0 H GLY A 31 -11.925 8.152 11.720 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.380 7.845 9.192 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.369 9.280 9.381 1.00 0.00 H new ATOM 444 N THR A 32 -11.153 10.726 10.379 1.00 0.00 N ATOM 445 CA THR A 32 -9.922 11.567 10.449 1.00 0.00 C ATOM 446 C THR A 32 -8.960 10.984 11.533 1.00 0.00 C ATOM 447 O THR A 32 -9.364 10.275 12.463 1.00 0.00 O ATOM 448 CB THR A 32 -10.259 13.048 10.817 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.029 13.113 12.018 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.071 13.762 9.719 1.00 0.00 C ATOM 0 H THR A 32 -11.908 11.050 10.983 1.00 0.00 H new ATOM 0 HA THR A 32 -9.449 11.555 9.467 1.00 0.00 H new ATOM 0 HB THR A 32 -9.296 13.545 10.938 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.227 14.049 12.230 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.277 14.787 10.027 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.499 13.770 8.791 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.012 13.235 9.561 1.00 0.00 H new ATOM 458 N ASN A 33 -7.659 11.305 11.358 1.00 0.00 N ATOM 459 CA ASN A 33 -6.500 10.722 12.110 1.00 0.00 C ATOM 460 C ASN A 33 -6.404 9.211 11.735 1.00 0.00 C ATOM 461 O ASN A 33 -6.744 8.315 12.515 1.00 0.00 O ATOM 462 CB ASN A 33 -6.632 10.914 13.660 1.00 0.00 C ATOM 463 CG ASN A 33 -6.575 12.377 14.143 1.00 0.00 C ATOM 464 OD1 ASN A 33 -7.596 13.058 14.232 1.00 0.00 O ATOM 465 ND2 ASN A 33 -5.394 12.886 14.461 1.00 0.00 N ATOM 0 H ASN A 33 -7.366 11.998 10.670 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.588 11.247 11.827 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.575 10.476 13.986 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.835 10.354 14.149 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.325 13.851 14.783 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.554 12.313 14.384 1.00 0.00 H new ATOM 472 N CYS A 34 -5.925 8.964 10.500 1.00 0.00 N ATOM 473 CA CYS A 34 -5.819 7.590 9.932 1.00 0.00 C ATOM 474 C CYS A 34 -4.713 6.743 10.639 1.00 0.00 C ATOM 475 O CYS A 34 -3.911 7.274 11.416 1.00 0.00 O ATOM 476 CB CYS A 34 -5.490 7.717 8.425 1.00 0.00 C ATOM 477 SG CYS A 34 -6.782 8.642 7.587 1.00 0.00 S ATOM 0 H CYS A 34 -5.602 9.697 9.868 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.767 7.075 10.088 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.531 8.218 8.295 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.395 6.726 7.981 1.00 0.00 H new ATOM 482 N GLU A 35 -4.680 5.416 10.375 1.00 0.00 N ATOM 483 CA GLU A 35 -3.540 4.565 10.860 1.00 0.00 C ATOM 484 C GLU A 35 -2.990 3.671 9.696 1.00 0.00 C ATOM 485 O GLU A 35 -3.548 3.571 8.602 1.00 0.00 O ATOM 486 CB GLU A 35 -3.957 3.636 12.042 1.00 0.00 C ATOM 487 CG GLU A 35 -4.922 4.166 13.125 1.00 0.00 C ATOM 488 CD GLU A 35 -5.191 3.140 14.227 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.220 2.469 14.289 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.156 3.058 15.125 1.00 0.00 O ATOM 0 H GLU A 35 -5.396 4.915 9.849 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.769 5.250 11.212 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.409 2.743 11.611 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.044 3.319 12.546 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.503 5.069 13.569 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.866 4.448 12.659 1.00 0.00 H new ATOM 498 N CYS A 36 -1.850 3.018 9.986 1.00 0.00 N ATOM 499 CA CYS A 36 -1.051 2.209 9.016 1.00 0.00 C ATOM 500 C CYS A 36 -1.669 0.782 8.913 1.00 0.00 C ATOM 501 O CYS A 36 -2.464 0.343 9.754 1.00 0.00 O ATOM 502 CB CYS A 36 0.446 2.168 9.520 1.00 0.00 C ATOM 503 SG CYS A 36 1.235 3.747 9.299 1.00 0.00 S ATOM 0 H CYS A 36 -1.440 3.031 10.920 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.069 2.651 8.020 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.472 1.889 10.573 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.997 1.402 8.974 1.00 0.00 H new ATOM 508 N THR A 37 -1.331 0.063 7.836 1.00 0.00 N ATOM 509 CA THR A 37 -1.784 -1.345 7.652 1.00 0.00 C ATOM 510 C THR A 37 -0.631 -2.154 6.953 1.00 0.00 C ATOM 511 O THR A 37 0.062 -1.604 6.087 1.00 0.00 O ATOM 512 CB THR A 37 -3.121 -1.382 6.833 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.548 -2.731 6.687 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.053 -0.809 5.404 1.00 0.00 C ATOM 0 H THR A 37 -0.750 0.418 7.077 1.00 0.00 H new ATOM 0 HA THR A 37 -1.995 -1.809 8.615 1.00 0.00 H new ATOM 0 HB THR A 37 -3.799 -0.753 7.410 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.384 -2.756 6.177 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.033 -0.887 4.934 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.753 0.238 5.446 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.325 -1.372 4.820 1.00 0.00 H new