USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 141 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 ALA N :NH3+ -171:sc= 0.723 (180deg=0.495) USER MOD Single : A 4 THR OG1 : rot 78:sc= 1.31 USER MOD Single : A 5 HIS : no HD1:sc= 0.101 K(o=0.1,f=-2.2!) USER MOD Single : A 9 THR OG1 : rot 69:sc= 1.18 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -150:sc= 0.043 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0224 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 1.22 (180deg=1.19) USER MOD Single : A 27 MET CE :methyl 165:sc= -0.0188 (180deg=-0.279) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.618 16.816 21.502 1.00 0.00 N ATOM 2 CA ALA A 1 28.908 17.335 20.153 1.00 0.00 C ATOM 3 C ALA A 1 27.866 18.348 19.684 1.00 0.00 C ATOM 4 O ALA A 1 27.683 18.549 18.491 1.00 0.00 O ATOM 5 CB ALA A 1 29.130 16.196 19.147 1.00 0.00 C ATOM 0 H1 ALA A 1 29.425 16.253 21.838 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.455 17.611 22.152 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.768 16.217 21.468 1.00 0.00 H new ATOM 0 HA ALA A 1 29.847 17.885 20.213 1.00 0.00 H new ATOM 0 HB1 ALA A 1 29.341 16.615 18.163 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.973 15.585 19.470 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.234 15.578 19.093 1.00 0.00 H new ATOM 13 N CYS A 2 27.112 18.929 20.607 1.00 0.00 N ATOM 14 CA CYS A 2 26.008 19.831 20.350 1.00 0.00 C ATOM 15 C CYS A 2 26.294 21.098 21.163 1.00 0.00 C ATOM 16 O CYS A 2 26.160 21.082 22.389 1.00 0.00 O ATOM 17 CB CYS A 2 24.731 19.069 20.763 1.00 0.00 C ATOM 18 SG CYS A 2 25.025 17.657 21.893 1.00 0.00 S ATOM 0 H CYS A 2 27.265 18.773 21.603 1.00 0.00 H new ATOM 0 HA CYS A 2 25.879 20.139 19.312 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.045 19.767 21.244 1.00 0.00 H new ATOM 0 HB3 CYS A 2 24.235 18.702 19.865 1.00 0.00 H new ATOM 23 N VAL A 3 26.738 22.172 20.498 1.00 0.00 N ATOM 24 CA VAL A 3 27.117 23.420 21.186 1.00 0.00 C ATOM 25 C VAL A 3 25.908 24.055 21.877 1.00 0.00 C ATOM 26 O VAL A 3 26.036 24.533 23.006 1.00 0.00 O ATOM 27 CB VAL A 3 27.825 24.413 20.236 1.00 0.00 C ATOM 28 CG1 VAL A 3 28.334 25.659 20.972 1.00 0.00 C ATOM 29 CG2 VAL A 3 29.033 23.763 19.545 1.00 0.00 C ATOM 0 H VAL A 3 26.845 22.205 19.484 1.00 0.00 H new ATOM 0 HA VAL A 3 27.840 23.161 21.959 1.00 0.00 H new ATOM 0 HB VAL A 3 27.073 24.702 19.502 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.824 26.326 20.262 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.494 26.176 21.436 1.00 0.00 H new ATOM 0 HG13 VAL A 3 29.047 25.361 21.741 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.508 24.488 18.884 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.749 23.434 20.298 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.700 22.904 18.962 1.00 0.00 H new ATOM 33 N THR A 4 24.734 23.977 21.245 1.00 0.00 N ATOM 34 CA THR A 4 23.490 24.583 21.733 1.00 0.00 C ATOM 35 C THR A 4 22.271 23.979 21.037 1.00 0.00 C ATOM 36 O THR A 4 22.393 23.097 20.190 1.00 0.00 O ATOM 37 CB THR A 4 23.485 26.125 21.506 1.00 0.00 C ATOM 38 OG1 THR A 4 24.622 26.634 20.838 1.00 0.00 O ATOM 39 CG2 THR A 4 23.403 26.859 22.842 1.00 0.00 C ATOM 0 H THR A 4 24.618 23.481 20.361 1.00 0.00 H new ATOM 0 HA THR A 4 23.436 24.376 22.802 1.00 0.00 H new ATOM 0 HB THR A 4 22.614 26.296 20.873 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.545 26.454 19.878 1.00 0.00 H new ATOM 0 HG21 THR A 4 23.400 27.935 22.667 1.00 0.00 H new ATOM 0 HG22 THR A 4 22.487 26.573 23.358 1.00 0.00 H new ATOM 0 HG23 THR A 4 24.263 26.594 23.456 1.00 0.00 H new ATOM 44 N HIS A 5 21.076 24.478 21.364 1.00 0.00 N ATOM 45 CA HIS A 5 19.824 24.078 20.719 1.00 0.00 C ATOM 46 C HIS A 5 19.820 24.408 19.225 1.00 0.00 C ATOM 47 O HIS A 5 19.403 23.588 18.414 1.00 0.00 O ATOM 48 CB HIS A 5 18.635 24.776 21.408 1.00 0.00 C ATOM 49 CG HIS A 5 18.629 24.731 22.919 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.554 25.378 23.745 1.00 0.00 N ATOM 51 CD2 HIS A 5 17.663 24.168 23.702 1.00 0.00 C ATOM 52 CE1 HIS A 5 19.115 25.206 25.002 1.00 0.00 C ATOM 53 NE2 HIS A 5 17.984 24.475 25.006 1.00 0.00 N ATOM 0 H HIS A 5 20.950 25.180 22.093 1.00 0.00 H new ATOM 0 HA HIS A 5 19.731 22.997 20.821 1.00 0.00 H new ATOM 0 HB2 HIS A 5 18.620 25.820 21.095 1.00 0.00 H new ATOM 0 HB3 HIS A 5 17.713 24.322 21.046 1.00 0.00 H new ATOM 0 HD2 HIS A 5 16.813 23.594 23.365 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.600 25.598 25.884 1.00 0.00 H new ATOM 0 HE2 HIS A 5 17.456 24.196 25.833 1.00 0.00 H new ATOM 61 N GLU A 6 20.319 25.593 18.867 1.00 0.00 N ATOM 62 CA GLU A 6 20.400 26.053 17.480 1.00 0.00 C ATOM 63 C GLU A 6 21.305 25.151 16.631 1.00 0.00 C ATOM 64 O GLU A 6 21.028 24.945 15.449 1.00 0.00 O ATOM 65 CB GLU A 6 20.822 27.533 17.506 1.00 0.00 C ATOM 66 CG GLU A 6 21.287 28.145 16.173 1.00 0.00 C ATOM 67 CD GLU A 6 22.784 27.934 15.901 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.588 28.081 16.856 1.00 0.00 O ATOM 69 OE2 GLU A 6 23.150 27.665 14.735 1.00 0.00 O ATOM 0 H GLU A 6 20.682 26.268 19.540 1.00 0.00 H new ATOM 0 HA GLU A 6 19.430 25.982 16.987 1.00 0.00 H new ATOM 0 HB2 GLU A 6 19.980 28.120 17.874 1.00 0.00 H new ATOM 0 HB3 GLU A 6 21.629 27.644 18.230 1.00 0.00 H new ATOM 0 HG2 GLU A 6 20.711 27.706 15.358 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.072 29.214 16.176 1.00 0.00 H new ATOM 76 N ASP A 7 22.320 24.530 17.234 1.00 0.00 N ATOM 77 CA ASP A 7 23.209 23.602 16.527 1.00 0.00 C ATOM 78 C ASP A 7 22.496 22.314 16.092 1.00 0.00 C ATOM 79 O ASP A 7 23.058 21.485 15.374 1.00 0.00 O ATOM 80 CB ASP A 7 24.467 23.340 17.359 1.00 0.00 C ATOM 81 CG ASP A 7 25.175 24.666 17.615 1.00 0.00 C ATOM 82 OD1 ASP A 7 24.840 25.332 18.620 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.019 25.077 16.791 1.00 0.00 O ATOM 0 H ASP A 7 22.550 24.654 18.220 1.00 0.00 H new ATOM 0 HA ASP A 7 23.521 24.075 15.596 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.202 22.866 18.304 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.131 22.654 16.833 1.00 0.00 H new ATOM 88 N CYS A 8 21.245 22.154 16.521 1.00 0.00 N ATOM 89 CA CYS A 8 20.384 21.038 16.203 1.00 0.00 C ATOM 90 C CYS A 8 19.173 21.494 15.376 1.00 0.00 C ATOM 91 O CYS A 8 18.202 20.754 15.284 1.00 0.00 O ATOM 92 CB CYS A 8 20.012 20.369 17.538 1.00 0.00 C ATOM 93 SG CYS A 8 21.439 20.030 18.622 1.00 0.00 S ATOM 0 H CYS A 8 20.792 22.837 17.128 1.00 0.00 H new ATOM 0 HA CYS A 8 20.885 20.306 15.570 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.309 21.010 18.070 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.495 19.432 17.331 1.00 0.00 H new ATOM 98 N THR A 9 19.242 22.661 14.715 1.00 0.00 N ATOM 99 CA THR A 9 18.117 23.228 13.941 1.00 0.00 C ATOM 100 C THR A 9 17.626 22.297 12.832 1.00 0.00 C ATOM 101 O THR A 9 16.446 22.295 12.493 1.00 0.00 O ATOM 102 CB THR A 9 18.475 24.609 13.353 1.00 0.00 C ATOM 103 OG1 THR A 9 18.705 25.523 14.396 1.00 0.00 O ATOM 104 CG2 THR A 9 17.378 25.253 12.505 1.00 0.00 C ATOM 0 H THR A 9 20.080 23.242 14.700 1.00 0.00 H new ATOM 0 HA THR A 9 17.299 23.347 14.651 1.00 0.00 H new ATOM 0 HB THR A 9 19.344 24.414 12.725 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.531 25.283 14.865 1.00 0.00 H new ATOM 0 HG21 THR A 9 17.723 26.219 12.137 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.144 24.605 11.660 1.00 0.00 H new ATOM 0 HG23 THR A 9 16.484 25.395 13.113 1.00 0.00 H new ATOM 109 N LEU A 10 18.530 21.509 12.243 1.00 0.00 N ATOM 110 CA LEU A 10 18.188 20.517 11.225 1.00 0.00 C ATOM 111 C LEU A 10 17.236 19.444 11.778 1.00 0.00 C ATOM 112 O LEU A 10 16.495 18.824 11.015 1.00 0.00 O ATOM 113 CB LEU A 10 19.524 19.955 10.694 1.00 0.00 C ATOM 114 CG LEU A 10 19.422 19.068 9.437 1.00 0.00 C ATOM 115 CD1 LEU A 10 20.668 19.244 8.565 1.00 0.00 C ATOM 116 CD2 LEU A 10 19.316 17.575 9.758 1.00 0.00 C ATOM 0 H LEU A 10 19.526 21.543 12.462 1.00 0.00 H new ATOM 0 HA LEU A 10 17.632 20.961 10.400 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.187 20.791 10.473 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.995 19.376 11.488 1.00 0.00 H new ATOM 0 HG LEU A 10 18.513 19.387 8.927 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.585 18.613 7.680 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.754 20.287 8.260 1.00 0.00 H new ATOM 0 HD13 LEU A 10 21.553 18.958 9.133 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.247 17.007 8.830 1.00 0.00 H new ATOM 0 HD22 LEU A 10 20.199 17.258 10.313 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.426 17.395 10.360 1.00 0.00 H new ATOM 122 N LEU A 11 17.272 19.208 13.091 1.00 0.00 N ATOM 123 CA LEU A 11 16.437 18.225 13.749 1.00 0.00 C ATOM 124 C LEU A 11 15.091 18.856 14.113 1.00 0.00 C ATOM 125 O LEU A 11 15.016 19.967 14.628 1.00 0.00 O ATOM 126 CB LEU A 11 17.172 17.621 14.962 1.00 0.00 C ATOM 127 CG LEU A 11 18.487 16.847 14.696 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.477 15.987 13.430 1.00 0.00 C ATOM 129 CD2 LEU A 11 19.731 17.729 14.621 1.00 0.00 C ATOM 0 H LEU A 11 17.894 19.706 13.728 1.00 0.00 H new ATOM 0 HA LEU A 11 16.231 17.396 13.073 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.395 18.431 15.656 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.483 16.946 15.470 1.00 0.00 H new ATOM 0 HG LEU A 11 18.538 16.204 15.575 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.438 15.483 13.325 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.683 15.244 13.501 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.303 16.621 12.561 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.607 17.108 14.432 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.617 18.451 13.812 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.859 18.259 15.565 1.00 0.00 H new ATOM 135 N CYS A 12 14.024 18.087 13.894 1.00 0.00 N ATOM 136 CA CYS A 12 12.649 18.485 14.184 1.00 0.00 C ATOM 137 C CYS A 12 12.496 19.110 15.581 1.00 0.00 C ATOM 138 O CYS A 12 11.933 20.196 15.711 1.00 0.00 O ATOM 139 CB CYS A 12 11.764 17.234 14.042 1.00 0.00 C ATOM 140 SG CYS A 12 12.266 15.762 15.012 1.00 0.00 S ATOM 0 H CYS A 12 14.095 17.148 13.501 1.00 0.00 H new ATOM 0 HA CYS A 12 12.345 19.259 13.480 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.747 17.501 14.329 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.735 16.955 12.989 1.00 0.00 H new ATOM 145 N TYR A 13 13.036 18.432 16.593 1.00 0.00 N ATOM 146 CA TYR A 13 12.992 18.838 18.001 1.00 0.00 C ATOM 147 C TYR A 13 14.157 18.229 18.811 1.00 0.00 C ATOM 148 O TYR A 13 14.149 18.247 20.041 1.00 0.00 O ATOM 149 CB TYR A 13 11.624 18.418 18.604 1.00 0.00 C ATOM 150 CG TYR A 13 10.502 19.442 18.506 1.00 0.00 C ATOM 151 CD1 TYR A 13 10.491 20.553 19.373 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.426 19.247 17.621 1.00 0.00 C ATOM 153 CE1 TYR A 13 9.401 21.446 19.378 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.334 20.139 17.620 1.00 0.00 C ATOM 155 CZ TYR A 13 8.311 21.232 18.506 1.00 0.00 C ATOM 156 OH TYR A 13 7.230 22.058 18.543 1.00 0.00 O ATOM 0 H TYR A 13 13.534 17.553 16.452 1.00 0.00 H new ATOM 0 HA TYR A 13 13.103 19.921 18.056 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.297 17.504 18.108 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.774 18.174 19.656 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.325 20.721 20.039 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.436 18.410 16.939 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.399 22.293 20.048 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.512 19.983 16.937 1.00 0.00 H new ATOM 0 HH TYR A 13 6.573 21.768 17.876 1.00 0.00 H new ATOM 166 N ASP A 14 15.181 17.727 18.111 1.00 0.00 N ATOM 167 CA ASP A 14 16.198 16.809 18.624 1.00 0.00 C ATOM 168 C ASP A 14 15.706 15.834 19.701 1.00 0.00 C ATOM 169 O ASP A 14 14.599 15.307 19.566 1.00 0.00 O ATOM 170 CB ASP A 14 17.590 17.410 18.760 1.00 0.00 C ATOM 171 CG ASP A 14 17.678 18.499 19.796 1.00 0.00 C ATOM 172 OD1 ASP A 14 17.537 19.684 19.434 1.00 0.00 O ATOM 173 OD2 ASP A 14 18.120 18.207 20.928 1.00 0.00 O ATOM 0 H ASP A 14 15.327 17.961 17.129 1.00 0.00 H new ATOM 0 HA ASP A 14 16.384 16.101 17.817 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.295 16.619 19.016 1.00 0.00 H new ATOM 0 HB3 ASP A 14 17.899 17.812 17.795 1.00 0.00 H new ATOM 178 N THR A 15 16.563 15.417 20.630 1.00 0.00 N ATOM 179 CA THR A 15 16.238 14.334 21.565 1.00 0.00 C ATOM 180 C THR A 15 15.619 14.882 22.847 1.00 0.00 C ATOM 181 O THR A 15 14.443 14.647 23.127 1.00 0.00 O ATOM 182 CB THR A 15 17.498 13.502 21.888 1.00 0.00 C ATOM 183 OG1 THR A 15 18.630 14.333 22.069 1.00 0.00 O ATOM 184 CG2 THR A 15 17.876 12.537 20.770 1.00 0.00 C ATOM 0 H THR A 15 17.494 15.813 20.758 1.00 0.00 H new ATOM 0 HA THR A 15 15.504 13.685 21.086 1.00 0.00 H new ATOM 0 HB THR A 15 17.241 12.954 22.794 1.00 0.00 H new ATOM 0 HG1 THR A 15 19.438 13.848 21.801 1.00 0.00 H new ATOM 0 HG21 THR A 15 18.769 11.981 21.056 1.00 0.00 H new ATOM 0 HG22 THR A 15 17.055 11.841 20.597 1.00 0.00 H new ATOM 0 HG23 THR A 15 18.075 13.098 19.857 1.00 0.00 H new ATOM 189 N ILE A 16 16.418 15.575 23.661 1.00 0.00 N ATOM 190 CA ILE A 16 15.968 16.164 24.929 1.00 0.00 C ATOM 191 C ILE A 16 16.467 17.599 25.020 1.00 0.00 C ATOM 192 O ILE A 16 17.501 17.885 25.619 1.00 0.00 O ATOM 193 CB ILE A 16 16.296 15.312 26.185 1.00 0.00 C ATOM 194 CG1 ILE A 16 15.734 13.875 26.061 1.00 0.00 C ATOM 195 CG2 ILE A 16 15.696 15.973 27.447 1.00 0.00 C ATOM 196 CD1 ILE A 16 16.108 12.945 27.223 1.00 0.00 C ATOM 0 H ILE A 16 17.403 15.746 23.459 1.00 0.00 H new ATOM 0 HA ILE A 16 14.878 16.173 24.922 1.00 0.00 H new ATOM 0 HB ILE A 16 17.382 15.258 26.267 1.00 0.00 H new ATOM 0 HG12 ILE A 16 14.648 13.928 25.989 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.094 13.436 25.130 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.932 15.367 28.322 1.00 0.00 H new ATOM 0 HG22 ILE A 16 16.118 16.970 27.571 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.614 16.048 27.339 1.00 0.00 H new ATOM 0 HD11 ILE A 16 15.673 11.960 27.055 1.00 0.00 H new ATOM 0 HD12 ILE A 16 17.193 12.857 27.284 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.724 13.356 28.156 1.00 0.00 H new ATOM 200 N GLY A 17 15.700 18.505 24.415 1.00 0.00 N ATOM 201 CA GLY A 17 15.951 19.942 24.432 1.00 0.00 C ATOM 202 C GLY A 17 17.333 20.361 23.921 1.00 0.00 C ATOM 203 O GLY A 17 17.483 20.794 22.779 1.00 0.00 O ATOM 0 H GLY A 17 14.866 18.251 23.886 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.191 20.436 23.827 1.00 0.00 H new ATOM 0 HA3 GLY A 17 15.832 20.305 25.453 1.00 0.00 H new ATOM 207 N THR A 18 18.326 20.399 24.802 1.00 0.00 N ATOM 208 CA THR A 18 19.707 20.725 24.458 1.00 0.00 C ATOM 209 C THR A 18 20.295 19.625 23.597 1.00 0.00 C ATOM 210 O THR A 18 20.645 19.912 22.453 1.00 0.00 O ATOM 211 CB THR A 18 20.569 20.908 25.727 1.00 0.00 C ATOM 212 OG1 THR A 18 20.279 19.910 26.678 1.00 0.00 O ATOM 213 CG2 THR A 18 20.320 22.245 26.412 1.00 0.00 C ATOM 0 H THR A 18 18.193 20.201 25.794 1.00 0.00 H new ATOM 0 HA THR A 18 19.707 21.664 23.905 1.00 0.00 H new ATOM 0 HB THR A 18 21.603 20.851 25.388 1.00 0.00 H new ATOM 0 HG1 THR A 18 20.837 20.043 27.473 1.00 0.00 H new ATOM 0 HG21 THR A 18 20.950 22.323 27.298 1.00 0.00 H new ATOM 0 HG22 THR A 18 20.559 23.056 25.724 1.00 0.00 H new ATOM 0 HG23 THR A 18 19.272 22.314 26.705 1.00 0.00 H new ATOM 218 N CYS A 19 20.395 18.412 24.137 1.00 0.00 N ATOM 219 CA CYS A 19 21.023 17.260 23.504 1.00 0.00 C ATOM 220 C CYS A 19 21.000 16.035 24.431 1.00 0.00 C ATOM 221 O CYS A 19 20.663 16.156 25.608 1.00 0.00 O ATOM 222 CB CYS A 19 22.491 17.625 23.249 1.00 0.00 C ATOM 223 SG CYS A 19 23.284 16.670 21.965 1.00 0.00 S ATOM 0 H CYS A 19 20.026 18.199 25.064 1.00 0.00 H new ATOM 0 HA CYS A 19 20.486 17.017 22.587 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.548 18.681 22.986 1.00 0.00 H new ATOM 0 HB3 CYS A 19 23.050 17.497 24.176 1.00 0.00 H new ATOM 228 N VAL A 20 21.415 14.869 23.925 1.00 0.00 N ATOM 229 CA VAL A 20 21.559 13.636 24.722 1.00 0.00 C ATOM 230 C VAL A 20 22.779 12.862 24.260 1.00 0.00 C ATOM 231 O VAL A 20 23.059 12.816 23.070 1.00 0.00 O ATOM 232 CB VAL A 20 20.321 12.721 24.595 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.472 11.354 25.284 1.00 0.00 C ATOM 234 CG2 VAL A 20 19.091 13.369 25.220 1.00 0.00 C ATOM 0 H VAL A 20 21.664 14.749 22.943 1.00 0.00 H new ATOM 0 HA VAL A 20 21.666 13.936 25.764 1.00 0.00 H new ATOM 0 HB VAL A 20 20.215 12.574 23.520 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.559 10.775 25.147 1.00 0.00 H new ATOM 0 HG12 VAL A 20 21.312 10.816 24.845 1.00 0.00 H new ATOM 0 HG13 VAL A 20 20.652 11.501 26.349 1.00 0.00 H new ATOM 0 HG21 VAL A 20 18.235 12.702 25.115 1.00 0.00 H new ATOM 0 HG22 VAL A 20 19.277 13.558 26.277 1.00 0.00 H new ATOM 0 HG23 VAL A 20 18.880 14.312 24.715 1.00 0.00 H new ATOM 238 N ASP A 21 23.503 12.246 25.197 1.00 0.00 N ATOM 239 CA ASP A 21 24.717 11.460 24.929 1.00 0.00 C ATOM 240 C ASP A 21 25.702 12.192 24.001 1.00 0.00 C ATOM 241 O ASP A 21 26.444 11.596 23.215 1.00 0.00 O ATOM 242 CB ASP A 21 24.359 10.025 24.500 1.00 0.00 C ATOM 243 CG ASP A 21 23.733 9.175 25.617 1.00 0.00 C ATOM 244 OD1 ASP A 21 23.781 9.566 26.808 1.00 0.00 O ATOM 245 OD2 ASP A 21 23.231 8.077 25.285 1.00 0.00 O ATOM 0 H ASP A 21 23.259 12.278 26.187 1.00 0.00 H new ATOM 0 HA ASP A 21 25.273 11.356 25.861 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.665 10.070 23.660 1.00 0.00 H new ATOM 0 HB3 ASP A 21 25.261 9.528 24.142 1.00 0.00 H new ATOM 250 N GLY A 22 25.720 13.525 24.108 1.00 0.00 N ATOM 251 CA GLY A 22 26.564 14.374 23.285 1.00 0.00 C ATOM 252 C GLY A 22 26.263 14.266 21.790 1.00 0.00 C ATOM 253 O GLY A 22 27.136 14.595 20.991 1.00 0.00 O ATOM 0 H GLY A 22 25.144 14.040 24.774 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.440 15.410 23.599 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.608 14.112 23.457 1.00 0.00 H new ATOM 257 N LYS A 23 25.045 13.892 21.394 1.00 0.00 N ATOM 258 CA LYS A 23 24.635 13.708 19.996 1.00 0.00 C ATOM 259 C LYS A 23 23.198 14.199 19.790 1.00 0.00 C ATOM 260 O LYS A 23 22.268 13.788 20.479 1.00 0.00 O ATOM 261 CB LYS A 23 24.758 12.205 19.654 1.00 0.00 C ATOM 262 CG LYS A 23 24.562 11.828 18.168 1.00 0.00 C ATOM 263 CD LYS A 23 25.864 11.827 17.344 1.00 0.00 C ATOM 264 CE LYS A 23 25.598 11.306 15.920 1.00 0.00 C ATOM 265 NZ LYS A 23 26.850 11.067 15.156 1.00 0.00 N ATOM 0 H LYS A 23 24.292 13.702 22.056 1.00 0.00 H new ATOM 0 HA LYS A 23 25.276 14.291 19.335 1.00 0.00 H new ATOM 0 HB2 LYS A 23 25.743 11.861 19.968 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.025 11.657 20.247 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.108 10.839 18.112 1.00 0.00 H new ATOM 0 HG3 LYS A 23 23.859 12.528 17.716 1.00 0.00 H new ATOM 0 HD2 LYS A 23 26.274 12.836 17.298 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.611 11.202 17.833 1.00 0.00 H new ATOM 0 HE2 LYS A 23 25.029 10.378 15.977 1.00 0.00 H new ATOM 0 HE3 LYS A 23 24.981 12.026 15.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 26.615 10.717 14.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 27.383 11.956 15.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 27.429 10.360 15.651 1.00 0.00 H new ATOM 279 N CYS A 24 23.000 15.080 18.813 1.00 0.00 N ATOM 280 CA CYS A 24 21.670 15.585 18.469 1.00 0.00 C ATOM 281 C CYS A 24 21.061 14.751 17.341 1.00 0.00 C ATOM 282 O CYS A 24 21.715 14.504 16.329 1.00 0.00 O ATOM 283 CB CYS A 24 21.734 17.070 18.085 1.00 0.00 C ATOM 284 SG CYS A 24 21.148 18.176 19.395 1.00 0.00 S ATOM 0 H CYS A 24 23.751 15.463 18.239 1.00 0.00 H new ATOM 0 HA CYS A 24 21.027 15.495 19.345 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.763 17.329 17.834 1.00 0.00 H new ATOM 0 HB3 CYS A 24 21.136 17.232 17.188 1.00 0.00 H new ATOM 289 N LYS A 25 19.808 14.318 17.519 1.00 0.00 N ATOM 290 CA LYS A 25 19.098 13.437 16.580 1.00 0.00 C ATOM 291 C LYS A 25 17.594 13.693 16.680 1.00 0.00 C ATOM 292 O LYS A 25 17.069 13.747 17.783 1.00 0.00 O ATOM 293 CB LYS A 25 19.456 11.972 16.955 1.00 0.00 C ATOM 294 CG LYS A 25 19.444 10.925 15.821 1.00 0.00 C ATOM 295 CD LYS A 25 18.094 10.380 15.324 1.00 0.00 C ATOM 296 CE LYS A 25 17.247 9.736 16.440 1.00 0.00 C ATOM 297 NZ LYS A 25 15.972 9.175 15.922 1.00 0.00 N ATOM 0 H LYS A 25 19.248 14.573 18.332 1.00 0.00 H new ATOM 0 HA LYS A 25 19.393 13.629 15.548 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.450 11.972 17.403 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.759 11.642 17.726 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.958 11.361 14.965 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.041 10.075 16.152 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.527 11.193 14.870 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.274 9.642 14.542 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.822 8.944 16.920 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.030 10.481 17.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.466 8.693 16.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 15.381 9.944 15.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.175 8.494 15.163 1.00 0.00 H new ATOM 311 N CYS A 26 16.904 13.887 15.556 1.00 0.00 N ATOM 312 CA CYS A 26 15.441 14.064 15.528 1.00 0.00 C ATOM 313 C CYS A 26 14.750 12.733 15.808 1.00 0.00 C ATOM 314 O CYS A 26 15.242 11.716 15.335 1.00 0.00 O ATOM 315 CB CYS A 26 15.021 14.577 14.138 1.00 0.00 C ATOM 316 SG CYS A 26 13.252 14.536 13.711 1.00 0.00 S ATOM 0 H CYS A 26 17.339 13.927 14.634 1.00 0.00 H new ATOM 0 HA CYS A 26 15.149 14.784 16.293 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.363 15.608 14.045 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.559 13.994 13.390 1.00 0.00 H new ATOM 321 N MET A 27 13.642 12.736 16.558 1.00 0.00 N ATOM 322 CA MET A 27 12.847 11.528 16.829 1.00 0.00 C ATOM 323 C MET A 27 12.524 10.725 15.562 1.00 0.00 C ATOM 324 O MET A 27 11.616 11.108 14.795 1.00 0.00 O ATOM 325 CB MET A 27 11.575 11.853 17.632 1.00 0.00 C ATOM 326 CG MET A 27 11.879 12.017 19.125 1.00 0.00 C ATOM 327 SD MET A 27 10.419 12.112 20.205 1.00 0.00 S ATOM 328 CE MET A 27 9.712 10.450 20.007 1.00 0.00 C ATOM 0 H MET A 27 13.269 13.578 16.996 1.00 0.00 H new ATOM 0 HA MET A 27 13.475 10.885 17.446 1.00 0.00 H new ATOM 0 HB2 MET A 27 11.126 12.769 17.249 1.00 0.00 H new ATOM 0 HB3 MET A 27 10.843 11.057 17.494 1.00 0.00 H new ATOM 0 HG2 MET A 27 12.497 11.179 19.448 1.00 0.00 H new ATOM 0 HG3 MET A 27 12.472 12.921 19.262 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.982 10.269 20.796 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.223 10.376 19.036 1.00 0.00 H new ATOM 0 HE3 MET A 27 10.507 9.707 20.070 1.00 0.00 H new