USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 1 VAL N :NH3+ 156:sc= -1.19 (180deg=-2.46!) USER MOD Single : A 3 HIS : no HD1:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= -0.0653 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.0695 X(o=-0.069,f=-0.0055) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.012 9.352 -1.095 1.00 0.00 N ATOM 2 CA VAL A 1 -7.033 8.227 -1.049 1.00 0.00 C ATOM 3 C VAL A 1 -6.155 8.341 0.198 1.00 0.00 C ATOM 4 O VAL A 1 -6.015 9.400 0.777 1.00 0.00 O ATOM 5 CB VAL A 1 -6.191 8.384 -2.313 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.018 7.963 -3.528 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.768 9.847 -2.463 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.309 9.514 -2.078 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.843 9.113 -0.517 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.567 10.215 -0.721 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.523 7.254 -1.004 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.303 7.755 -2.242 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.419 8.074 -4.432 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.321 6.922 -3.419 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.905 8.593 -3.601 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.167 9.961 -3.365 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.655 10.477 -2.536 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.181 10.147 -1.595 1.00 0.00 H new ATOM 17 N VAL A 2 -5.564 7.256 0.618 1.00 0.00 N ATOM 18 CA VAL A 2 -4.699 7.299 1.831 1.00 0.00 C ATOM 19 C VAL A 2 -3.223 7.230 1.433 1.00 0.00 C ATOM 20 O VAL A 2 -2.710 6.183 1.089 1.00 0.00 O ATOM 21 CB VAL A 2 -5.095 6.062 2.635 1.00 0.00 C ATOM 22 CG1 VAL A 2 -4.335 6.046 3.962 1.00 0.00 C ATOM 23 CG2 VAL A 2 -6.599 6.096 2.910 1.00 0.00 C ATOM 0 H VAL A 2 -5.643 6.341 0.173 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.829 8.219 2.401 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.847 5.166 2.066 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.619 5.163 4.534 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.263 6.022 3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.580 6.942 4.533 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.884 5.214 3.484 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.845 6.993 3.478 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.142 6.105 1.965 1.00 0.00 H new ATOM 33 N HIS A 3 -2.535 8.337 1.476 1.00 0.00 N ATOM 34 CA HIS A 3 -1.093 8.334 1.099 1.00 0.00 C ATOM 35 C HIS A 3 -0.379 7.130 1.720 1.00 0.00 C ATOM 36 O HIS A 3 -0.313 6.991 2.926 1.00 0.00 O ATOM 37 CB HIS A 3 -0.529 9.638 1.665 1.00 0.00 C ATOM 38 CG HIS A 3 -0.904 10.781 0.762 1.00 0.00 C ATOM 39 ND1 HIS A 3 0.047 11.564 0.128 1.00 0.00 N ATOM 40 CD2 HIS A 3 -2.121 11.286 0.379 1.00 0.00 C ATOM 41 CE1 HIS A 3 -0.607 12.490 -0.597 1.00 0.00 C ATOM 42 NE2 HIS A 3 -1.931 12.365 -0.480 1.00 0.00 N ATOM 0 H HIS A 3 -2.909 9.244 1.756 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.954 8.262 0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.919 9.810 2.668 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.555 9.570 1.752 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.080 10.904 0.696 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.120 13.242 -1.200 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.649 12.937 -0.924 1.00 0.00 H new ATOM 50 N CYS A 4 0.163 6.267 0.908 1.00 0.00 N ATOM 51 CA CYS A 4 0.881 5.080 1.454 1.00 0.00 C ATOM 52 C CYS A 4 2.287 5.487 1.897 1.00 0.00 C ATOM 53 O CYS A 4 2.796 5.019 2.896 1.00 0.00 O ATOM 54 CB CYS A 4 0.951 4.088 0.293 1.00 0.00 C ATOM 55 SG CYS A 4 0.159 2.535 0.777 1.00 0.00 S ATOM 0 H CYS A 4 0.141 6.331 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 4 0.379 4.651 2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.455 4.503 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.990 3.908 0.017 1.00 0.00 H new ATOM 60 N ASP A 5 2.915 6.360 1.158 1.00 0.00 N ATOM 61 CA ASP A 5 4.289 6.805 1.535 1.00 0.00 C ATOM 62 C ASP A 5 4.711 8.005 0.682 1.00 0.00 C ATOM 63 O ASP A 5 4.648 9.138 1.116 1.00 0.00 O ATOM 64 CB ASP A 5 5.191 5.602 1.254 1.00 0.00 C ATOM 65 CG ASP A 5 6.656 6.041 1.298 1.00 0.00 C ATOM 66 OD1 ASP A 5 7.231 6.008 2.374 1.00 0.00 O ATOM 67 OD2 ASP A 5 7.177 6.402 0.257 1.00 0.00 O ATOM 0 H ASP A 5 2.538 6.784 0.311 1.00 0.00 H new ATOM 0 HA ASP A 5 4.347 7.121 2.577 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.012 4.820 1.992 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.956 5.178 0.277 1.00 0.00 H new ATOM 72 N MET A 6 5.145 7.768 -0.527 1.00 0.00 N ATOM 73 CA MET A 6 5.572 8.902 -1.395 1.00 0.00 C ATOM 74 C MET A 6 5.242 8.611 -2.863 1.00 0.00 C ATOM 75 O MET A 6 4.595 9.393 -3.528 1.00 0.00 O ATOM 76 CB MET A 6 7.083 9.007 -1.194 1.00 0.00 C ATOM 77 CG MET A 6 7.540 10.435 -1.501 1.00 0.00 C ATOM 78 SD MET A 6 6.752 11.582 -0.344 1.00 0.00 S ATOM 79 CE MET A 6 8.169 11.806 0.759 1.00 0.00 C ATOM 0 H MET A 6 5.222 6.843 -0.949 1.00 0.00 H new ATOM 0 HA MET A 6 5.060 9.829 -1.138 1.00 0.00 H new ATOM 0 HB2 MET A 6 7.344 8.743 -0.169 1.00 0.00 H new ATOM 0 HB3 MET A 6 7.597 8.301 -1.846 1.00 0.00 H new ATOM 0 HG2 MET A 6 8.625 10.507 -1.419 1.00 0.00 H new ATOM 0 HG3 MET A 6 7.280 10.699 -2.526 1.00 0.00 H new ATOM 0 HE1 MET A 6 7.900 12.491 1.563 1.00 0.00 H new ATOM 0 HE2 MET A 6 8.455 10.844 1.183 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.007 12.218 0.196 1.00 0.00 H new ATOM 89 N GLU A 7 5.683 7.494 -3.375 1.00 0.00 N ATOM 90 CA GLU A 7 5.388 7.168 -4.801 1.00 0.00 C ATOM 91 C GLU A 7 4.263 6.132 -4.885 1.00 0.00 C ATOM 92 O GLU A 7 4.016 5.551 -5.924 1.00 0.00 O ATOM 93 CB GLU A 7 6.693 6.596 -5.359 1.00 0.00 C ATOM 94 CG GLU A 7 7.037 5.293 -4.636 1.00 0.00 C ATOM 95 CD GLU A 7 7.657 4.309 -5.630 1.00 0.00 C ATOM 96 OE1 GLU A 7 8.118 4.758 -6.667 1.00 0.00 O ATOM 97 OE2 GLU A 7 7.661 3.125 -5.336 1.00 0.00 O ATOM 0 H GLU A 7 6.231 6.797 -2.872 1.00 0.00 H new ATOM 0 HA GLU A 7 5.056 8.041 -5.364 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.593 6.414 -6.429 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.501 7.317 -5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 7 7.733 5.490 -3.820 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.139 4.862 -4.193 1.00 0.00 H new ATOM 104 N VAL A 8 3.577 5.902 -3.799 1.00 0.00 N ATOM 105 CA VAL A 8 2.462 4.907 -3.813 1.00 0.00 C ATOM 106 C VAL A 8 1.267 5.446 -3.024 1.00 0.00 C ATOM 107 O VAL A 8 1.419 6.074 -1.996 1.00 0.00 O ATOM 108 CB VAL A 8 3.015 3.638 -3.150 1.00 0.00 C ATOM 109 CG1 VAL A 8 3.637 2.738 -4.219 1.00 0.00 C ATOM 110 CG2 VAL A 8 4.081 3.999 -2.107 1.00 0.00 C ATOM 0 H VAL A 8 3.739 6.359 -2.902 1.00 0.00 H new ATOM 0 HA VAL A 8 2.117 4.704 -4.827 1.00 0.00 H new ATOM 0 HB VAL A 8 2.198 3.116 -2.653 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.031 1.836 -3.751 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.878 2.465 -4.952 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.447 3.271 -4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.463 3.088 -1.646 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.900 4.531 -2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.639 4.635 -1.340 1.00 0.00 H new ATOM 120 N ILE A 9 0.077 5.205 -3.502 1.00 0.00 N ATOM 121 CA ILE A 9 -1.128 5.706 -2.783 1.00 0.00 C ATOM 122 C ILE A 9 -2.281 4.700 -2.925 1.00 0.00 C ATOM 123 O ILE A 9 -2.623 4.290 -4.016 1.00 0.00 O ATOM 124 CB ILE A 9 -1.462 7.041 -3.471 1.00 0.00 C ATOM 125 CG1 ILE A 9 -2.202 7.970 -2.499 1.00 0.00 C ATOM 126 CG2 ILE A 9 -2.337 6.800 -4.706 1.00 0.00 C ATOM 127 CD1 ILE A 9 -3.152 7.163 -1.609 1.00 0.00 C ATOM 0 H ILE A 9 -0.113 4.684 -4.358 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.962 5.835 -1.713 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.527 7.510 -3.778 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.483 8.508 -1.881 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.764 8.718 -3.058 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.565 7.754 -5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.804 6.161 -5.410 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.265 6.314 -4.405 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.669 7.836 -0.925 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.882 6.646 -2.231 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.581 6.432 -1.036 1.00 0.00 H new ATOM 139 N CYS A 10 -2.881 4.300 -1.837 1.00 0.00 N ATOM 140 CA CYS A 10 -4.006 3.323 -1.926 1.00 0.00 C ATOM 141 C CYS A 10 -5.293 3.943 -1.374 1.00 0.00 C ATOM 142 O CYS A 10 -5.249 4.846 -0.563 1.00 0.00 O ATOM 143 CB CYS A 10 -3.568 2.136 -1.070 1.00 0.00 C ATOM 144 SG CYS A 10 -3.191 0.729 -2.146 1.00 0.00 S ATOM 0 H CYS A 10 -2.643 4.605 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.216 3.027 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.691 2.402 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.357 1.869 -0.367 1.00 0.00 H new ATOM 149 N PRO A 11 -6.402 3.435 -1.841 1.00 0.00 N ATOM 150 CA PRO A 11 -7.721 3.943 -1.396 1.00 0.00 C ATOM 151 C PRO A 11 -8.101 3.385 -0.017 1.00 0.00 C ATOM 152 O PRO A 11 -9.232 3.007 0.216 1.00 0.00 O ATOM 153 CB PRO A 11 -8.678 3.436 -2.470 1.00 0.00 C ATOM 154 CG PRO A 11 -8.016 2.228 -3.060 1.00 0.00 C ATOM 155 CD PRO A 11 -6.529 2.355 -2.823 1.00 0.00 C ATOM 0 HA PRO A 11 -7.737 5.027 -1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.648 3.182 -2.043 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.854 4.197 -3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.400 1.318 -2.599 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.228 2.159 -4.127 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.107 1.424 -2.445 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.000 2.594 -3.745 1.00 0.00 H new ATOM 163 N ASP A 12 -7.173 3.348 0.903 1.00 0.00 N ATOM 164 CA ASP A 12 -7.487 2.832 2.269 1.00 0.00 C ATOM 165 C ASP A 12 -7.847 1.342 2.228 1.00 0.00 C ATOM 166 O ASP A 12 -7.219 0.525 2.871 1.00 0.00 O ATOM 167 CB ASP A 12 -8.689 3.657 2.733 1.00 0.00 C ATOM 168 CG ASP A 12 -8.690 3.744 4.261 1.00 0.00 C ATOM 169 OD1 ASP A 12 -9.005 2.748 4.891 1.00 0.00 O ATOM 170 OD2 ASP A 12 -8.378 4.806 4.774 1.00 0.00 O ATOM 0 H ASP A 12 -6.209 3.653 0.767 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.634 2.924 2.941 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.645 4.657 2.301 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.614 3.199 2.384 1.00 0.00 H new ATOM 175 N GLY A 13 -8.862 0.987 1.490 1.00 0.00 N ATOM 176 CA GLY A 13 -9.276 -0.444 1.415 1.00 0.00 C ATOM 177 C GLY A 13 -8.046 -1.350 1.324 1.00 0.00 C ATOM 178 O GLY A 13 -8.086 -2.502 1.709 1.00 0.00 O ATOM 0 H GLY A 13 -9.426 1.629 0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.864 -0.706 2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.915 -0.599 0.546 1.00 0.00 H new ATOM 182 N TYR A 14 -6.957 -0.853 0.808 1.00 0.00 N ATOM 183 CA TYR A 14 -5.740 -1.706 0.689 1.00 0.00 C ATOM 184 C TYR A 14 -4.746 -1.399 1.808 1.00 0.00 C ATOM 185 O TYR A 14 -4.707 -0.308 2.341 1.00 0.00 O ATOM 186 CB TYR A 14 -5.144 -1.348 -0.668 1.00 0.00 C ATOM 187 CG TYR A 14 -6.076 -1.812 -1.757 1.00 0.00 C ATOM 188 CD1 TYR A 14 -7.132 -0.993 -2.168 1.00 0.00 C ATOM 189 CD2 TYR A 14 -5.883 -3.062 -2.354 1.00 0.00 C ATOM 190 CE1 TYR A 14 -7.998 -1.423 -3.179 1.00 0.00 C ATOM 191 CE2 TYR A 14 -6.749 -3.495 -3.366 1.00 0.00 C ATOM 192 CZ TYR A 14 -7.805 -2.675 -3.780 1.00 0.00 C ATOM 193 OH TYR A 14 -8.658 -3.100 -4.777 1.00 0.00 O ATOM 0 H TYR A 14 -6.856 0.102 0.465 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.977 -2.767 0.771 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.991 -0.271 -0.738 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.167 -1.817 -0.785 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.279 -0.028 -1.705 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.067 -3.693 -2.035 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.814 -0.791 -3.496 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.602 -4.461 -3.827 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.383 -3.988 -5.086 1.00 0.00 H new ATOM 203 N THR A 15 -3.935 -2.359 2.160 1.00 0.00 N ATOM 204 CA THR A 15 -2.932 -2.135 3.239 1.00 0.00 C ATOM 205 C THR A 15 -1.548 -1.911 2.622 1.00 0.00 C ATOM 206 O THR A 15 -1.217 -2.478 1.598 1.00 0.00 O ATOM 207 CB THR A 15 -2.953 -3.419 4.069 1.00 0.00 C ATOM 208 OG1 THR A 15 -2.042 -3.297 5.151 1.00 0.00 O ATOM 209 CG2 THR A 15 -2.552 -4.603 3.189 1.00 0.00 C ATOM 0 H THR A 15 -3.924 -3.291 1.746 1.00 0.00 H new ATOM 0 HA THR A 15 -3.157 -1.258 3.846 1.00 0.00 H new ATOM 0 HB THR A 15 -3.957 -3.584 4.459 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.056 -4.119 5.685 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.567 -5.518 3.781 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.255 -4.695 2.361 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.548 -4.441 2.797 1.00 0.00 H new ATOM 217 N CYS A 16 -0.742 -1.087 3.232 1.00 0.00 N ATOM 218 CA CYS A 16 0.616 -0.823 2.673 1.00 0.00 C ATOM 219 C CYS A 16 1.657 -1.736 3.327 1.00 0.00 C ATOM 220 O CYS A 16 1.838 -1.730 4.529 1.00 0.00 O ATOM 221 CB CYS A 16 0.906 0.639 3.009 1.00 0.00 C ATOM 222 SG CYS A 16 1.660 1.446 1.575 1.00 0.00 S ATOM 0 H CYS A 16 -0.963 -0.585 4.092 1.00 0.00 H new ATOM 0 HA CYS A 16 0.659 -1.016 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.016 1.150 3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.574 0.701 3.868 1.00 0.00 H new ATOM 227 N CYS A 17 2.349 -2.512 2.540 1.00 0.00 N ATOM 228 CA CYS A 17 3.388 -3.419 3.103 1.00 0.00 C ATOM 229 C CYS A 17 4.614 -3.428 2.184 1.00 0.00 C ATOM 230 O CYS A 17 4.493 -3.348 0.977 1.00 0.00 O ATOM 231 CB CYS A 17 2.733 -4.800 3.143 1.00 0.00 C ATOM 232 SG CYS A 17 2.705 -5.405 4.849 1.00 0.00 S ATOM 0 H CYS A 17 2.239 -2.557 1.527 1.00 0.00 H new ATOM 0 HA CYS A 17 3.726 -3.107 4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.718 -4.745 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.284 -5.494 2.509 1.00 0.00 H new ATOM 0 HG CYS A 17 2.146 -6.578 4.884 1.00 0.00 H new ATOM 238 N ARG A 18 5.790 -3.516 2.740 1.00 0.00 N ATOM 239 CA ARG A 18 7.013 -3.519 1.887 1.00 0.00 C ATOM 240 C ARG A 18 7.421 -4.952 1.540 1.00 0.00 C ATOM 241 O ARG A 18 7.444 -5.826 2.383 1.00 0.00 O ATOM 242 CB ARG A 18 8.089 -2.839 2.731 1.00 0.00 C ATOM 243 CG ARG A 18 8.348 -1.431 2.187 1.00 0.00 C ATOM 244 CD ARG A 18 9.855 -1.189 2.085 1.00 0.00 C ATOM 245 NE ARG A 18 10.032 0.254 2.405 1.00 0.00 N ATOM 246 CZ ARG A 18 11.212 0.804 2.309 1.00 0.00 C ATOM 247 NH1 ARG A 18 11.867 0.750 1.183 1.00 0.00 N ATOM 248 NH2 ARG A 18 11.734 1.411 3.340 1.00 0.00 N ATOM 0 H ARG A 18 5.958 -3.586 3.744 1.00 0.00 H new ATOM 0 HA ARG A 18 6.854 -3.003 0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.770 -2.786 3.772 1.00 0.00 H new ATOM 0 HB3 ARG A 18 9.008 -3.424 2.709 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.884 -1.318 1.207 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.894 -0.688 2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.405 -1.819 2.784 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.226 -1.421 1.087 1.00 0.00 H new ATOM 0 HE ARG A 18 9.231 0.813 2.699 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.457 0.278 0.377 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.789 1.180 1.108 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.220 1.455 4.220 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.656 1.841 3.266 1.00 0.00 H new ATOM 262 N LEU A 19 7.743 -5.196 0.299 1.00 0.00 N ATOM 263 CA LEU A 19 8.150 -6.568 -0.115 1.00 0.00 C ATOM 264 C LEU A 19 9.455 -6.971 0.579 1.00 0.00 C ATOM 265 O LEU A 19 10.089 -6.165 1.232 1.00 0.00 O ATOM 266 CB LEU A 19 8.357 -6.474 -1.626 1.00 0.00 C ATOM 267 CG LEU A 19 7.391 -7.422 -2.336 1.00 0.00 C ATOM 268 CD1 LEU A 19 6.113 -6.667 -2.708 1.00 0.00 C ATOM 269 CD2 LEU A 19 8.055 -7.958 -3.606 1.00 0.00 C ATOM 0 H LEU A 19 7.742 -4.502 -0.448 1.00 0.00 H new ATOM 0 HA LEU A 19 7.406 -7.318 0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.192 -5.451 -1.963 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.386 -6.730 -1.879 1.00 0.00 H new ATOM 0 HG LEU A 19 7.140 -8.251 -1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.425 -7.344 -3.214 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.643 -6.281 -1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.360 -5.838 -3.371 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.370 -8.635 -4.117 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.303 -7.126 -4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.966 -8.495 -3.341 1.00 0.00 H new ATOM 281 N PRO A 20 9.809 -8.216 0.411 1.00 0.00 N ATOM 282 CA PRO A 20 11.048 -8.750 1.025 1.00 0.00 C ATOM 283 C PRO A 20 12.283 -8.281 0.249 1.00 0.00 C ATOM 284 O PRO A 20 13.400 -8.637 0.572 1.00 0.00 O ATOM 285 CB PRO A 20 10.883 -10.260 0.903 1.00 0.00 C ATOM 286 CG PRO A 20 9.957 -10.462 -0.256 1.00 0.00 C ATOM 287 CD PRO A 20 9.089 -9.234 -0.360 1.00 0.00 C ATOM 0 HA PRO A 20 11.190 -8.417 2.053 1.00 0.00 H new ATOM 0 HB2 PRO A 20 11.842 -10.748 0.730 1.00 0.00 H new ATOM 0 HB3 PRO A 20 10.469 -10.686 1.817 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.521 -10.612 -1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.346 -11.352 -0.108 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.956 -8.927 -1.397 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.095 -9.414 0.049 1.00 0.00 H new ATOM 295 N SER A 21 12.094 -7.492 -0.772 1.00 0.00 N ATOM 296 CA SER A 21 13.262 -7.011 -1.566 1.00 0.00 C ATOM 297 C SER A 21 13.372 -5.487 -1.487 1.00 0.00 C ATOM 298 O SER A 21 13.851 -4.843 -2.399 1.00 0.00 O ATOM 299 CB SER A 21 12.975 -7.456 -2.998 1.00 0.00 C ATOM 300 OG SER A 21 12.950 -8.876 -3.053 1.00 0.00 O ATOM 0 H SER A 21 11.184 -7.159 -1.091 1.00 0.00 H new ATOM 0 HA SER A 21 14.205 -7.412 -1.195 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.020 -7.051 -3.332 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.739 -7.068 -3.672 1.00 0.00 H new ATOM 0 HG SER A 21 12.764 -9.165 -3.971 1.00 0.00 H new ATOM 306 N GLY A 22 12.935 -4.906 -0.405 1.00 0.00 N ATOM 307 CA GLY A 22 13.019 -3.423 -0.270 1.00 0.00 C ATOM 308 C GLY A 22 12.112 -2.758 -1.306 1.00 0.00 C ATOM 309 O GLY A 22 12.555 -1.978 -2.126 1.00 0.00 O ATOM 0 H GLY A 22 12.523 -5.392 0.392 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.721 -3.122 0.734 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.049 -3.093 -0.409 1.00 0.00 H new ATOM 313 N ALA A 23 10.844 -3.057 -1.272 1.00 0.00 N ATOM 314 CA ALA A 23 9.903 -2.441 -2.251 1.00 0.00 C ATOM 315 C ALA A 23 8.542 -2.209 -1.589 1.00 0.00 C ATOM 316 O ALA A 23 8.281 -2.696 -0.508 1.00 0.00 O ATOM 317 CB ALA A 23 9.783 -3.461 -3.383 1.00 0.00 C ATOM 0 H ALA A 23 10.417 -3.702 -0.608 1.00 0.00 H new ATOM 0 HA ALA A 23 10.253 -1.474 -2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.105 -3.080 -4.146 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.765 -3.633 -3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.394 -4.399 -2.988 1.00 0.00 H new ATOM 323 N TRP A 24 7.675 -1.470 -2.222 1.00 0.00 N ATOM 324 CA TRP A 24 6.335 -1.216 -1.618 1.00 0.00 C ATOM 325 C TRP A 24 5.267 -2.045 -2.334 1.00 0.00 C ATOM 326 O TRP A 24 5.358 -2.302 -3.518 1.00 0.00 O ATOM 327 CB TRP A 24 6.079 0.276 -1.824 1.00 0.00 C ATOM 328 CG TRP A 24 6.538 1.038 -0.621 1.00 0.00 C ATOM 329 CD1 TRP A 24 7.267 2.177 -0.657 1.00 0.00 C ATOM 330 CD2 TRP A 24 6.311 0.742 0.788 1.00 0.00 C ATOM 331 NE1 TRP A 24 7.501 2.599 0.639 1.00 0.00 N ATOM 332 CE2 TRP A 24 6.933 1.748 1.565 1.00 0.00 C ATOM 333 CE3 TRP A 24 5.633 -0.291 1.460 1.00 0.00 C ATOM 334 CZ2 TRP A 24 6.884 1.729 2.960 1.00 0.00 C ATOM 335 CZ3 TRP A 24 5.583 -0.313 2.864 1.00 0.00 C ATOM 336 CH2 TRP A 24 6.206 0.697 3.613 1.00 0.00 C ATOM 0 H TRP A 24 7.834 -1.031 -3.129 1.00 0.00 H new ATOM 0 HA TRP A 24 6.301 -1.493 -0.564 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.607 0.626 -2.711 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.017 0.452 -1.995 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.610 2.675 -1.552 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.029 3.437 0.881 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.148 -1.072 0.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.368 2.508 3.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.062 -1.112 3.370 1.00 0.00 H new ATOM 0 HH2 TRP A 24 6.161 0.676 4.692 1.00 0.00 H new ATOM 347 N GLY A 25 4.256 -2.463 -1.626 1.00 0.00 N ATOM 348 CA GLY A 25 3.181 -3.275 -2.266 1.00 0.00 C ATOM 349 C GLY A 25 1.874 -3.098 -1.491 1.00 0.00 C ATOM 350 O GLY A 25 1.844 -3.166 -0.278 1.00 0.00 O ATOM 0 H GLY A 25 4.126 -2.278 -0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.046 -2.966 -3.302 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.466 -4.327 -2.282 1.00 0.00 H new ATOM 354 N CYS A 26 0.791 -2.872 -2.183 1.00 0.00 N ATOM 355 CA CYS A 26 -0.515 -2.694 -1.490 1.00 0.00 C ATOM 356 C CYS A 26 -1.345 -3.975 -1.600 1.00 0.00 C ATOM 357 O CYS A 26 -1.539 -4.507 -2.673 1.00 0.00 O ATOM 358 CB CYS A 26 -1.200 -1.545 -2.227 1.00 0.00 C ATOM 359 SG CYS A 26 -1.989 -0.444 -1.025 1.00 0.00 S ATOM 0 H CYS A 26 0.755 -2.803 -3.200 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.396 -2.481 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.471 -0.992 -2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.944 -1.936 -2.921 1.00 0.00 H new ATOM 364 N CYS A 27 -1.832 -4.475 -0.498 1.00 0.00 N ATOM 365 CA CYS A 27 -2.643 -5.725 -0.549 1.00 0.00 C ATOM 366 C CYS A 27 -4.013 -5.498 0.094 1.00 0.00 C ATOM 367 O CYS A 27 -4.109 -4.939 1.168 1.00 0.00 O ATOM 368 CB CYS A 27 -1.841 -6.750 0.250 1.00 0.00 C ATOM 369 SG CYS A 27 -0.229 -6.996 -0.537 1.00 0.00 S ATOM 0 H CYS A 27 -1.705 -4.075 0.432 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.825 -6.055 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.709 -6.406 1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.383 -7.695 0.298 1.00 0.00 H new ATOM 0 HG CYS A 27 0.457 -7.867 0.142 1.00 0.00 H new ATOM 375 N PRO A 28 -5.034 -5.943 -0.589 1.00 0.00 N ATOM 376 CA PRO A 28 -6.415 -5.788 -0.076 1.00 0.00 C ATOM 377 C PRO A 28 -6.679 -6.794 1.047 1.00 0.00 C ATOM 378 O PRO A 28 -6.120 -7.875 1.069 1.00 0.00 O ATOM 379 CB PRO A 28 -7.285 -6.093 -1.293 1.00 0.00 C ATOM 380 CG PRO A 28 -6.442 -6.966 -2.168 1.00 0.00 C ATOM 381 CD PRO A 28 -5.000 -6.625 -1.889 1.00 0.00 C ATOM 0 HA PRO A 28 -6.610 -4.801 0.344 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.206 -6.599 -1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.573 -5.178 -1.810 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.635 -8.018 -1.960 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.679 -6.800 -3.219 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -4.379 -7.520 -1.853 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.586 -5.981 -2.665 1.00 0.00 H new ATOM 389 N PHE A 29 -7.523 -6.451 1.979 1.00 0.00 N ATOM 390 CA PHE A 29 -7.818 -7.392 3.100 1.00 0.00 C ATOM 391 C PHE A 29 -9.327 -7.466 3.349 1.00 0.00 C ATOM 392 O PHE A 29 -10.025 -6.473 3.287 1.00 0.00 O ATOM 393 CB PHE A 29 -7.104 -6.801 4.315 1.00 0.00 C ATOM 394 CG PHE A 29 -7.444 -5.333 4.435 1.00 0.00 C ATOM 395 CD1 PHE A 29 -8.709 -4.941 4.889 1.00 0.00 C ATOM 396 CD2 PHE A 29 -6.493 -4.366 4.092 1.00 0.00 C ATOM 397 CE1 PHE A 29 -9.023 -3.581 4.999 1.00 0.00 C ATOM 398 CE2 PHE A 29 -6.806 -3.005 4.204 1.00 0.00 C ATOM 399 CZ PHE A 29 -8.070 -2.614 4.657 1.00 0.00 C ATOM 0 H PHE A 29 -8.022 -5.562 2.015 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.482 -8.406 2.883 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -7.404 -7.330 5.219 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.026 -6.929 4.214 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -9.443 -5.688 5.154 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.518 -4.669 3.741 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -9.999 -3.278 5.347 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.072 -2.258 3.941 1.00 0.00 H new ATOM 0 HZ PHE A 29 -8.311 -1.565 4.743 1.00 0.00 H new ATOM 409 N THR A 30 -9.834 -8.634 3.636 1.00 0.00 N ATOM 410 CA THR A 30 -11.296 -8.769 3.892 1.00 0.00 C ATOM 411 C THR A 30 -11.592 -8.552 5.378 1.00 0.00 C ATOM 412 O THR A 30 -10.733 -8.717 6.223 1.00 0.00 O ATOM 413 CB THR A 30 -11.644 -10.202 3.481 1.00 0.00 C ATOM 414 OG1 THR A 30 -11.605 -10.309 2.064 1.00 0.00 O ATOM 415 CG2 THR A 30 -13.045 -10.550 3.984 1.00 0.00 C ATOM 0 H THR A 30 -9.299 -9.500 3.704 1.00 0.00 H new ATOM 0 HA THR A 30 -11.881 -8.035 3.338 1.00 0.00 H new ATOM 0 HB THR A 30 -10.922 -10.893 3.917 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.826 -11.226 1.799 1.00 0.00 H new ATOM 0 HG21 THR A 30 -13.294 -11.570 3.692 1.00 0.00 H new ATOM 0 HG22 THR A 30 -13.073 -10.467 5.070 1.00 0.00 H new ATOM 0 HG23 THR A 30 -13.769 -9.861 3.549 1.00 0.00 H new ATOM 423 N GLN A 31 -12.800 -8.185 5.705 1.00 0.00 N ATOM 424 CA GLN A 31 -13.149 -7.958 7.137 1.00 0.00 C ATOM 425 C GLN A 31 -14.669 -7.991 7.322 1.00 0.00 C ATOM 426 O GLN A 31 -15.420 -8.047 6.367 1.00 0.00 O ATOM 427 CB GLN A 31 -12.595 -6.570 7.465 1.00 0.00 C ATOM 428 CG GLN A 31 -13.488 -5.496 6.838 1.00 0.00 C ATOM 429 CD GLN A 31 -12.626 -4.520 6.036 1.00 0.00 C ATOM 430 OE1 GLN A 31 -12.642 -3.331 6.284 1.00 0.00 O ATOM 431 NE2 GLN A 31 -11.869 -4.976 5.077 1.00 0.00 N ATOM 0 H GLN A 31 -13.561 -8.032 5.043 1.00 0.00 H new ATOM 0 HA GLN A 31 -12.734 -8.725 7.791 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.548 -6.433 8.545 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -11.577 -6.476 7.087 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -14.231 -5.959 6.189 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.033 -4.962 7.616 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.856 -5.974 4.869 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.290 -4.334 4.535 1.00 0.00 H new TER 440 GLN A 31