USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 CYS N :NH3+ -136:sc= 0.278 (180deg=0.0198) USER MOD Single : A 3 SER OG : rot -6:sc= 0.947 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 15:sc= 0.712 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 175:sc= -0.536 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.974 2.194 -5.996 1.00 0.00 N ATOM 2 CA CYS A 1 -10.933 2.674 -5.050 1.00 0.00 C ATOM 3 C CYS A 1 -9.524 2.312 -5.554 1.00 0.00 C ATOM 4 O CYS A 1 -9.373 1.794 -6.665 1.00 0.00 O ATOM 5 CB CYS A 1 -11.194 2.087 -3.652 1.00 0.00 C ATOM 6 SG CYS A 1 -11.274 0.268 -3.595 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.687 2.938 -6.134 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.533 1.963 -6.909 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.431 1.344 -5.608 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.985 3.761 -4.986 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -10.406 2.424 -2.978 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -12.133 2.491 -3.272 1.00 0.00 H new ATOM 13 N VAL A 2 -8.499 2.590 -4.728 1.00 0.00 N ATOM 14 CA VAL A 2 -7.095 2.316 -5.072 1.00 0.00 C ATOM 15 C VAL A 2 -6.771 0.833 -4.822 1.00 0.00 C ATOM 16 O VAL A 2 -5.961 0.478 -3.957 1.00 0.00 O ATOM 17 CB VAL A 2 -6.111 3.242 -4.279 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.686 3.136 -4.821 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.568 4.697 -4.316 1.00 0.00 C ATOM 0 H VAL A 2 -8.622 3.010 -3.806 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.959 2.535 -6.131 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.117 2.899 -3.244 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.029 3.791 -4.249 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.339 2.107 -4.732 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.672 3.435 -5.869 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.864 5.314 -3.757 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.609 5.039 -5.350 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.558 4.779 -3.868 1.00 0.00 H new ATOM 29 N SER A 3 -7.441 -0.022 -5.602 1.00 0.00 N ATOM 30 CA SER A 3 -7.288 -1.485 -5.523 1.00 0.00 C ATOM 31 C SER A 3 -5.861 -1.957 -5.831 1.00 0.00 C ATOM 32 O SER A 3 -5.369 -2.898 -5.200 1.00 0.00 O ATOM 33 CB SER A 3 -8.270 -2.161 -6.483 1.00 0.00 C ATOM 34 OG SER A 3 -9.611 -1.879 -6.123 1.00 0.00 O ATOM 0 H SER A 3 -8.109 0.280 -6.311 1.00 0.00 H new ATOM 0 HA SER A 3 -7.504 -1.770 -4.493 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.083 -1.817 -7.500 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.107 -3.239 -6.476 1.00 0.00 H new ATOM 0 HG SER A 3 -9.625 -1.381 -5.279 1.00 0.00 H new ATOM 40 N SER A 4 -5.205 -1.301 -6.798 1.00 0.00 N ATOM 41 CA SER A 4 -3.840 -1.660 -7.190 1.00 0.00 C ATOM 42 C SER A 4 -2.967 -0.420 -7.353 1.00 0.00 C ATOM 43 O SER A 4 -3.319 0.506 -8.092 1.00 0.00 O ATOM 44 CB SER A 4 -3.850 -2.463 -8.495 1.00 0.00 C ATOM 45 OG SER A 4 -4.639 -3.634 -8.368 1.00 0.00 O ATOM 0 H SER A 4 -5.600 -0.520 -7.322 1.00 0.00 H new ATOM 0 HA SER A 4 -3.419 -2.275 -6.395 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.240 -1.844 -9.303 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.830 -2.736 -8.766 1.00 0.00 H new ATOM 0 HG SER A 4 -4.630 -4.128 -9.214 1.00 0.00 H new ATOM 51 N GLY A 5 -1.829 -0.417 -6.651 1.00 0.00 N ATOM 52 CA GLY A 5 -0.896 0.699 -6.721 1.00 0.00 C ATOM 53 C GLY A 5 -0.330 1.074 -5.366 1.00 0.00 C ATOM 54 O GLY A 5 -0.396 0.283 -4.418 1.00 0.00 O ATOM 0 H GLY A 5 -1.538 -1.174 -6.032 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.078 0.441 -7.393 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.402 1.564 -7.151 1.00 0.00 H new ATOM 58 N ILE A 6 0.228 2.285 -5.281 1.00 0.00 N ATOM 59 CA ILE A 6 0.816 2.794 -4.037 1.00 0.00 C ATOM 60 C ILE A 6 -0.204 3.645 -3.280 1.00 0.00 C ATOM 61 O ILE A 6 -1.086 4.260 -3.887 1.00 0.00 O ATOM 62 CB ILE A 6 2.121 3.619 -4.308 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.210 2.756 -5.005 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.675 4.265 -3.024 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.548 1.430 -4.322 1.00 0.00 C ATOM 0 H ILE A 6 0.285 2.936 -6.064 1.00 0.00 H new ATOM 0 HA ILE A 6 1.091 1.936 -3.424 1.00 0.00 H new ATOM 0 HB ILE A 6 1.844 4.425 -4.987 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.883 2.545 -6.023 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.123 3.347 -5.079 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.579 4.826 -3.260 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.928 4.939 -2.605 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.910 3.487 -2.298 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.318 0.912 -4.894 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.913 1.623 -3.313 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.654 0.808 -4.272 1.00 0.00 H new ATOM 77 N VAL A 7 -0.064 3.668 -1.952 1.00 0.00 N ATOM 78 CA VAL A 7 -0.964 4.440 -1.094 1.00 0.00 C ATOM 79 C VAL A 7 -0.215 5.056 0.083 1.00 0.00 C ATOM 80 O VAL A 7 0.673 4.428 0.661 1.00 0.00 O ATOM 81 CB VAL A 7 -2.165 3.597 -0.564 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.189 3.377 -1.668 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.726 2.251 0.025 1.00 0.00 C ATOM 0 H VAL A 7 0.664 3.161 -1.449 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.366 5.234 -1.723 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.620 4.169 0.245 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.020 2.787 -1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.560 4.341 -2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.722 2.845 -2.497 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.601 1.706 0.379 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.220 1.666 -0.743 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.045 2.423 0.858 1.00 0.00 H new ATOM 93 N ASP A 8 -0.580 6.291 0.417 1.00 0.00 N ATOM 94 CA ASP A 8 0.022 7.006 1.542 1.00 0.00 C ATOM 95 C ASP A 8 -0.845 6.808 2.795 1.00 0.00 C ATOM 96 O ASP A 8 -0.638 7.456 3.828 1.00 0.00 O ATOM 97 CB ASP A 8 0.162 8.498 1.201 1.00 0.00 C ATOM 98 CG ASP A 8 1.242 9.189 2.017 1.00 0.00 C ATOM 99 OD1 ASP A 8 2.406 9.211 1.564 1.00 0.00 O ATOM 100 OD2 ASP A 8 0.921 9.709 3.107 1.00 0.00 O ATOM 0 H ASP A 8 -1.296 6.822 -0.079 1.00 0.00 H new ATOM 0 HA ASP A 8 1.018 6.609 1.740 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.390 8.604 0.140 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.792 8.997 1.373 1.00 0.00 H new ATOM 105 N ALA A 9 -1.807 5.878 2.679 1.00 0.00 N ATOM 106 CA ALA A 9 -2.747 5.561 3.761 1.00 0.00 C ATOM 107 C ALA A 9 -3.100 4.061 3.771 1.00 0.00 C ATOM 108 O ALA A 9 -2.378 3.244 3.192 1.00 0.00 O ATOM 109 CB ALA A 9 -4.004 6.425 3.618 1.00 0.00 C ATOM 0 H ALA A 9 -1.953 5.327 1.833 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.273 5.785 4.716 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.701 6.189 4.422 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.730 7.478 3.673 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.477 6.223 2.657 1.00 0.00 H new ATOM 115 N CYS A 10 -4.219 3.716 4.438 1.00 0.00 N ATOM 116 CA CYS A 10 -4.700 2.332 4.557 1.00 0.00 C ATOM 117 C CYS A 10 -6.221 2.329 4.708 1.00 0.00 C ATOM 118 O CYS A 10 -6.905 1.462 4.157 1.00 0.00 O ATOM 119 CB CYS A 10 -4.050 1.617 5.755 1.00 0.00 C ATOM 120 SG CYS A 10 -4.626 -0.096 6.014 1.00 0.00 S ATOM 0 H CYS A 10 -4.815 4.396 4.910 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.421 1.792 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.969 1.607 5.614 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.248 2.194 6.658 1.00 0.00 H new ATOM 125 N SER A 11 -6.737 3.315 5.462 1.00 0.00 N ATOM 126 CA SER A 11 -8.180 3.468 5.692 1.00 0.00 C ATOM 127 C SER A 11 -8.865 4.100 4.477 1.00 0.00 C ATOM 128 O SER A 11 -10.073 3.935 4.279 1.00 0.00 O ATOM 129 CB SER A 11 -8.430 4.324 6.935 1.00 0.00 C ATOM 130 OG SER A 11 -7.858 3.731 8.088 1.00 0.00 O ATOM 0 H SER A 11 -6.168 4.023 5.926 1.00 0.00 H new ATOM 0 HA SER A 11 -8.604 2.476 5.849 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.008 5.318 6.786 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.502 4.452 7.082 1.00 0.00 H new ATOM 0 HG SER A 11 -8.031 4.299 8.868 1.00 0.00 H new ATOM 136 N GLU A 12 -8.073 4.825 3.670 1.00 0.00 N ATOM 137 CA GLU A 12 -8.565 5.475 2.451 1.00 0.00 C ATOM 138 C GLU A 12 -8.494 4.513 1.263 1.00 0.00 C ATOM 139 O GLU A 12 -9.271 4.636 0.311 1.00 0.00 O ATOM 140 CB GLU A 12 -7.758 6.742 2.147 1.00 0.00 C ATOM 141 CG GLU A 12 -8.047 7.899 3.092 1.00 0.00 C ATOM 142 CD GLU A 12 -7.236 9.137 2.763 1.00 0.00 C ATOM 143 OE1 GLU A 12 -6.120 9.277 3.306 1.00 0.00 O ATOM 144 OE2 GLU A 12 -7.716 9.966 1.962 1.00 0.00 O ATOM 0 H GLU A 12 -7.079 4.975 3.846 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.605 5.756 2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.695 6.504 2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.969 7.059 1.126 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.109 8.142 3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.833 7.590 4.115 1.00 0.00 H new ATOM 151 N CYS A 13 -7.551 3.555 1.334 1.00 0.00 N ATOM 152 CA CYS A 13 -7.374 2.541 0.283 1.00 0.00 C ATOM 153 C CYS A 13 -8.406 1.412 0.447 1.00 0.00 C ATOM 154 O CYS A 13 -9.147 1.385 1.434 1.00 0.00 O ATOM 155 CB CYS A 13 -5.950 1.970 0.336 1.00 0.00 C ATOM 156 SG CYS A 13 -5.487 1.006 -1.143 1.00 0.00 S ATOM 0 H CYS A 13 -6.898 3.464 2.113 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.529 3.013 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.244 2.791 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.856 1.334 1.217 1.00 0.00 H new ATOM 161 N CYS A 14 -8.451 0.480 -0.524 1.00 0.00 N ATOM 162 CA CYS A 14 -9.395 -0.652 -0.488 1.00 0.00 C ATOM 163 C CYS A 14 -9.051 -1.649 0.630 1.00 0.00 C ATOM 164 O CYS A 14 -9.901 -2.444 1.040 1.00 0.00 O ATOM 165 CB CYS A 14 -9.409 -1.380 -1.835 1.00 0.00 C ATOM 166 SG CYS A 14 -9.347 -0.281 -3.286 1.00 0.00 S ATOM 0 H CYS A 14 -7.844 0.489 -1.343 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.383 -0.240 -0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.559 -2.062 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.310 -1.990 -1.895 1.00 0.00 H new ATOM 171 N GLU A 15 -7.801 -1.593 1.106 1.00 0.00 N ATOM 172 CA GLU A 15 -7.326 -2.472 2.175 1.00 0.00 C ATOM 173 C GLU A 15 -7.249 -1.699 3.510 1.00 0.00 C ATOM 174 O GLU A 15 -6.228 -1.061 3.797 1.00 0.00 O ATOM 175 CB GLU A 15 -5.952 -3.065 1.808 1.00 0.00 C ATOM 176 CG GLU A 15 -5.996 -4.100 0.686 1.00 0.00 C ATOM 177 CD GLU A 15 -6.442 -5.473 1.160 1.00 0.00 C ATOM 178 OE1 GLU A 15 -7.624 -5.617 1.535 1.00 0.00 O ATOM 179 OE2 GLU A 15 -5.608 -6.403 1.151 1.00 0.00 O ATOM 0 H GLU A 15 -7.096 -0.941 0.762 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.033 -3.293 2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.286 -2.254 1.513 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.519 -3.526 2.696 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.674 -3.753 -0.094 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.007 -4.181 0.235 1.00 0.00 H new ATOM 186 N PRO A 16 -8.338 -1.719 4.346 1.00 0.00 N ATOM 187 CA PRO A 16 -8.364 -1.009 5.644 1.00 0.00 C ATOM 188 C PRO A 16 -7.518 -1.688 6.728 1.00 0.00 C ATOM 189 O PRO A 16 -6.916 -1.009 7.565 1.00 0.00 O ATOM 190 CB PRO A 16 -9.849 -1.026 6.050 1.00 0.00 C ATOM 191 CG PRO A 16 -10.598 -1.548 4.867 1.00 0.00 C ATOM 192 CD PRO A 16 -9.628 -2.399 4.102 1.00 0.00 C ATOM 0 HA PRO A 16 -7.941 -0.009 5.544 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.007 -1.661 6.922 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.191 -0.026 6.317 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.464 -2.131 5.180 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.970 -0.730 4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.619 -3.427 4.463 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.872 -2.437 3.040 1.00 0.00 H new ATOM 200 N ASP A 17 -7.484 -3.026 6.706 1.00 0.00 N ATOM 201 CA ASP A 17 -6.718 -3.804 7.685 1.00 0.00 C ATOM 202 C ASP A 17 -5.756 -4.779 7.004 1.00 0.00 C ATOM 203 O ASP A 17 -4.731 -5.150 7.584 1.00 0.00 O ATOM 204 CB ASP A 17 -7.664 -4.575 8.612 1.00 0.00 C ATOM 205 CG ASP A 17 -8.417 -3.665 9.566 1.00 0.00 C ATOM 206 OD1 ASP A 17 -7.904 -3.413 10.675 1.00 0.00 O ATOM 207 OD2 ASP A 17 -9.520 -3.204 9.202 1.00 0.00 O ATOM 0 H ASP A 17 -7.980 -3.593 6.018 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.128 -3.100 8.272 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.379 -5.136 8.010 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.091 -5.303 9.186 1.00 0.00 H new ATOM 212 N LYS A 18 -6.095 -5.187 5.773 1.00 0.00 N ATOM 213 CA LYS A 18 -5.271 -6.125 5.004 1.00 0.00 C ATOM 214 C LYS A 18 -4.276 -5.379 4.092 1.00 0.00 C ATOM 215 O LYS A 18 -3.842 -5.906 3.058 1.00 0.00 O ATOM 216 CB LYS A 18 -6.185 -7.052 4.180 1.00 0.00 C ATOM 217 CG LYS A 18 -5.758 -8.521 4.169 1.00 0.00 C ATOM 218 CD LYS A 18 -4.713 -8.808 3.098 1.00 0.00 C ATOM 219 CE LYS A 18 -4.305 -10.272 3.094 1.00 0.00 C ATOM 220 NZ LYS A 18 -3.284 -10.562 2.050 1.00 0.00 N ATOM 0 H LYS A 18 -6.938 -4.879 5.288 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.683 -6.726 5.698 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.199 -6.985 4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.218 -6.689 3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.357 -8.788 5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.632 -9.150 4.000 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.110 -8.537 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.835 -8.185 3.269 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.909 -10.541 4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.184 -10.893 2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.033 -11.571 2.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.670 -10.330 1.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.435 -9.988 2.226 1.00 0.00 H new ATOM 234 N CYS A 19 -3.899 -4.157 4.498 1.00 0.00 N ATOM 235 CA CYS A 19 -2.954 -3.333 3.735 1.00 0.00 C ATOM 236 C CYS A 19 -1.512 -3.643 4.140 1.00 0.00 C ATOM 237 O CYS A 19 -1.249 -3.988 5.296 1.00 0.00 O ATOM 238 CB CYS A 19 -3.251 -1.841 3.938 1.00 0.00 C ATOM 239 SG CYS A 19 -2.989 -1.238 5.640 1.00 0.00 S ATOM 0 H CYS A 19 -4.237 -3.718 5.354 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.075 -3.573 2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.621 -1.263 3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.285 -1.648 3.654 1.00 0.00 H new ATOM 244 N ILE A 20 -0.588 -3.515 3.181 1.00 0.00 N ATOM 245 CA ILE A 20 0.834 -3.783 3.430 1.00 0.00 C ATOM 246 C ILE A 20 1.574 -2.473 3.715 1.00 0.00 C ATOM 247 O ILE A 20 1.162 -1.403 3.255 1.00 0.00 O ATOM 248 CB ILE A 20 1.519 -4.529 2.238 1.00 0.00 C ATOM 249 CG1 ILE A 20 0.583 -5.593 1.632 1.00 0.00 C ATOM 250 CG2 ILE A 20 2.824 -5.192 2.695 1.00 0.00 C ATOM 251 CD1 ILE A 20 0.712 -5.748 0.127 1.00 0.00 C ATOM 0 H ILE A 20 -0.799 -3.228 2.225 1.00 0.00 H new ATOM 0 HA ILE A 20 0.889 -4.438 4.300 1.00 0.00 H new ATOM 0 HB ILE A 20 1.742 -3.787 1.472 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.789 -6.554 2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.448 -5.334 1.873 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.286 -5.706 1.852 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.506 -4.430 3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.609 -5.912 3.485 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.020 -6.515 -0.220 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.476 -4.801 -0.358 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.732 -6.039 -0.123 1.00 0.00 H new ATOM 263 N ILE A 21 2.667 -2.580 4.475 1.00 0.00 N ATOM 264 CA ILE A 21 3.489 -1.421 4.850 1.00 0.00 C ATOM 265 C ILE A 21 4.608 -1.210 3.819 1.00 0.00 C ATOM 266 O ILE A 21 4.918 -2.116 3.039 1.00 0.00 O ATOM 267 CB ILE A 21 4.113 -1.576 6.280 1.00 0.00 C ATOM 268 CG1 ILE A 21 3.160 -2.302 7.244 1.00 0.00 C ATOM 269 CG2 ILE A 21 4.481 -0.215 6.870 1.00 0.00 C ATOM 270 CD1 ILE A 21 3.392 -3.796 7.324 1.00 0.00 C ATOM 0 H ILE A 21 3.008 -3.466 4.847 1.00 0.00 H new ATOM 0 HA ILE A 21 2.832 -0.552 4.867 1.00 0.00 H new ATOM 0 HB ILE A 21 5.015 -2.177 6.163 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.270 -1.873 8.240 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.132 -2.120 6.930 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.911 -0.353 7.862 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.208 0.277 6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.586 0.403 6.945 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.682 -4.238 8.023 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.253 -4.239 6.338 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.408 -3.988 7.668 1.00 0.00 H new ATOM 282 N MET A 22 5.198 -0.001 3.826 1.00 0.00 N ATOM 283 CA MET A 22 6.293 0.370 2.906 1.00 0.00 C ATOM 284 C MET A 22 7.444 -0.640 2.974 1.00 0.00 C ATOM 285 O MET A 22 8.211 -0.667 3.946 1.00 0.00 O ATOM 286 CB MET A 22 6.825 1.776 3.232 1.00 0.00 C ATOM 287 CG MET A 22 5.776 2.880 3.165 1.00 0.00 C ATOM 288 SD MET A 22 6.497 4.534 3.082 1.00 0.00 S ATOM 289 CE MET A 22 6.920 4.824 4.801 1.00 0.00 C ATOM 0 H MET A 22 4.931 0.746 4.467 1.00 0.00 H new ATOM 0 HA MET A 22 5.884 0.365 1.896 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.258 1.764 4.232 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.631 2.016 2.538 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.144 2.721 2.291 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.131 2.814 4.041 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.375 5.809 4.902 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.018 4.777 5.411 1.00 0.00 H new ATOM 0 HE3 MET A 22 7.624 4.063 5.136 1.00 0.00 H new ATOM 299 N LEU A 23 7.539 -1.484 1.938 1.00 0.00 N ATOM 300 CA LEU A 23 8.571 -2.522 1.876 1.00 0.00 C ATOM 301 C LEU A 23 8.972 -2.878 0.425 1.00 0.00 C ATOM 302 O LEU A 23 10.167 -2.836 0.118 1.00 0.00 O ATOM 303 CB LEU A 23 8.096 -3.779 2.648 1.00 0.00 C ATOM 304 CG LEU A 23 8.641 -5.140 2.164 1.00 0.00 C ATOM 305 CD1 LEU A 23 10.010 -5.425 2.769 1.00 0.00 C ATOM 306 CD2 LEU A 23 7.664 -6.255 2.507 1.00 0.00 C ATOM 0 H LEU A 23 6.913 -1.467 1.133 1.00 0.00 H new ATOM 0 HA LEU A 23 9.468 -2.125 2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.369 -3.657 3.696 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.007 -3.814 2.604 1.00 0.00 H new ATOM 0 HG LEU A 23 8.753 -5.096 1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.372 -6.389 2.412 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.709 -4.643 2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.930 -5.447 3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.063 -7.208 2.159 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.521 -6.294 3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.707 -6.063 2.021 1.00 0.00 H new ATOM 318 N PRO A 24 8.011 -3.238 -0.500 1.00 0.00 N ATOM 319 CA PRO A 24 8.363 -3.627 -1.885 1.00 0.00 C ATOM 320 C PRO A 24 9.127 -2.540 -2.650 1.00 0.00 C ATOM 321 O PRO A 24 9.192 -1.393 -2.202 1.00 0.00 O ATOM 322 CB PRO A 24 7.004 -3.900 -2.544 1.00 0.00 C ATOM 323 CG PRO A 24 6.085 -4.188 -1.415 1.00 0.00 C ATOM 324 CD PRO A 24 6.538 -3.294 -0.302 1.00 0.00 C ATOM 0 HA PRO A 24 9.037 -4.483 -1.892 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.664 -3.040 -3.121 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.061 -4.743 -3.233 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.050 -3.983 -1.688 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.136 -5.237 -1.123 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.084 -2.305 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.277 -3.701 0.675 1.00 0.00 H new ATOM 332 N THR A 25 9.719 -2.928 -3.803 1.00 0.00 N ATOM 333 CA THR A 25 10.514 -2.024 -4.679 1.00 0.00 C ATOM 334 C THR A 25 11.662 -1.332 -3.917 1.00 0.00 C ATOM 335 O THR A 25 11.797 -1.496 -2.700 1.00 0.00 O ATOM 336 CB THR A 25 9.641 -0.954 -5.402 1.00 0.00 C ATOM 337 OG1 THR A 25 8.892 -0.181 -4.455 1.00 0.00 O ATOM 338 CG2 THR A 25 8.688 -1.602 -6.399 1.00 0.00 C ATOM 0 H THR A 25 9.661 -3.883 -4.158 1.00 0.00 H new ATOM 0 HA THR A 25 10.944 -2.674 -5.441 1.00 0.00 H new ATOM 0 HB THR A 25 10.319 -0.294 -5.944 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.257 -0.321 -3.556 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.093 -0.831 -6.887 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.261 -2.147 -7.149 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.027 -2.293 -5.875 1.00 0.00 H new ATOM 346 N TRP A 26 12.495 -0.566 -4.644 1.00 0.00 N ATOM 347 CA TRP A 26 13.638 0.155 -4.043 1.00 0.00 C ATOM 348 C TRP A 26 13.187 1.263 -3.057 1.00 0.00 C ATOM 349 O TRP A 26 13.736 1.331 -1.952 1.00 0.00 O ATOM 350 CB TRP A 26 14.589 0.736 -5.120 1.00 0.00 C ATOM 351 CG TRP A 26 13.985 0.896 -6.493 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.565 -0.106 -7.321 1.00 0.00 C ATOM 353 CD2 TRP A 26 13.751 2.122 -7.201 1.00 0.00 C ATOM 354 NE1 TRP A 26 13.053 0.417 -8.475 1.00 0.00 N ATOM 355 CE2 TRP A 26 13.165 1.782 -8.435 1.00 0.00 C ATOM 356 CE3 TRP A 26 13.969 3.473 -6.909 1.00 0.00 C ATOM 357 CZ2 TRP A 26 12.798 2.742 -9.375 1.00 0.00 C ATOM 358 CZ3 TRP A 26 13.606 4.425 -7.844 1.00 0.00 C ATOM 359 CH2 TRP A 26 13.026 4.055 -9.064 1.00 0.00 C ATOM 0 H TRP A 26 12.400 -0.428 -5.650 1.00 0.00 H new ATOM 0 HA TRP A 26 14.193 -0.587 -3.469 1.00 0.00 H new ATOM 0 HB2 TRP A 26 14.944 1.709 -4.781 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.462 0.088 -5.198 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.628 -1.160 -7.096 1.00 0.00 H new ATOM 0 HE1 TRP A 26 12.652 -0.122 -9.243 1.00 0.00 H new ATOM 0 HE3 TRP A 26 14.413 3.767 -5.970 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 12.349 2.460 -10.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 13.772 5.470 -7.630 1.00 0.00 H new ATOM 0 HH2 TRP A 26 12.753 4.822 -9.774 1.00 0.00 H new ATOM 370 N PRO A 27 12.196 2.149 -3.410 1.00 0.00 N ATOM 371 CA PRO A 27 11.722 3.203 -2.499 1.00 0.00 C ATOM 372 C PRO A 27 10.626 2.695 -1.538 1.00 0.00 C ATOM 373 O PRO A 27 9.664 2.069 -1.997 1.00 0.00 O ATOM 374 CB PRO A 27 11.142 4.271 -3.449 1.00 0.00 C ATOM 375 CG PRO A 27 11.252 3.716 -4.840 1.00 0.00 C ATOM 376 CD PRO A 27 11.477 2.238 -4.697 1.00 0.00 C ATOM 0 HA PRO A 27 12.522 3.573 -1.858 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.103 4.488 -3.200 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.693 5.207 -3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.345 3.916 -5.410 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.076 4.183 -5.379 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.538 1.684 -4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.067 1.835 -5.520 1.00 0.00 H new ATOM 384 N PRO A 28 10.739 2.937 -0.188 1.00 0.00 N ATOM 385 CA PRO A 28 9.717 2.487 0.787 1.00 0.00 C ATOM 386 C PRO A 28 8.327 3.075 0.501 1.00 0.00 C ATOM 387 O PRO A 28 8.102 4.281 0.660 1.00 0.00 O ATOM 388 CB PRO A 28 10.247 2.989 2.139 1.00 0.00 C ATOM 389 CG PRO A 28 11.703 3.219 1.931 1.00 0.00 C ATOM 390 CD PRO A 28 11.856 3.637 0.496 1.00 0.00 C ATOM 0 HA PRO A 28 9.579 1.406 0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.743 3.907 2.442 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.073 2.255 2.926 1.00 0.00 H new ATOM 0 HG2 PRO A 28 12.076 3.991 2.604 1.00 0.00 H new ATOM 0 HG3 PRO A 28 12.274 2.314 2.137 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.782 4.719 0.383 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.824 3.340 0.092 1.00 0.00 H new ATOM 398 N ARG A 29 7.407 2.206 0.051 1.00 0.00 N ATOM 399 CA ARG A 29 6.033 2.612 -0.282 1.00 0.00 C ATOM 400 C ARG A 29 5.030 1.498 0.040 1.00 0.00 C ATOM 401 O ARG A 29 5.361 0.313 -0.055 1.00 0.00 O ATOM 402 CB ARG A 29 5.932 2.985 -1.771 1.00 0.00 C ATOM 403 CG ARG A 29 6.598 4.311 -2.120 1.00 0.00 C ATOM 404 CD ARG A 29 6.779 4.472 -3.620 1.00 0.00 C ATOM 405 NE ARG A 29 7.515 5.695 -3.957 1.00 0.00 N ATOM 406 CZ ARG A 29 7.817 6.088 -5.203 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.455 5.363 -6.260 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.488 7.215 -5.389 1.00 0.00 N ATOM 0 H ARG A 29 7.592 1.213 -0.091 1.00 0.00 H new ATOM 0 HA ARG A 29 5.788 3.482 0.327 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.387 2.193 -2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.880 3.032 -2.054 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.994 5.133 -1.736 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.569 4.371 -1.628 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.312 3.608 -4.016 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.802 4.492 -4.103 1.00 0.00 H new ATOM 0 HE ARG A 29 7.820 6.290 -3.187 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.939 4.493 -6.129 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.694 5.678 -7.200 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.772 7.778 -4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.721 7.520 -6.334 1.00 0.00 H new ATOM 422 N TYR A 30 3.803 1.897 0.422 1.00 0.00 N ATOM 423 CA TYR A 30 2.715 0.959 0.759 1.00 0.00 C ATOM 424 C TYR A 30 2.149 0.298 -0.505 1.00 0.00 C ATOM 425 O TYR A 30 2.247 0.861 -1.599 1.00 0.00 O ATOM 426 CB TYR A 30 1.567 1.693 1.466 1.00 0.00 C ATOM 427 CG TYR A 30 1.887 2.216 2.848 1.00 0.00 C ATOM 428 CD1 TYR A 30 2.463 3.467 3.023 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.596 1.463 3.977 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.744 3.952 4.287 1.00 0.00 C ATOM 431 CE2 TYR A 30 1.875 1.939 5.244 1.00 0.00 C ATOM 432 CZ TYR A 30 2.449 3.184 5.393 1.00 0.00 C ATOM 433 OH TYR A 30 2.725 3.664 6.653 1.00 0.00 O ATOM 0 H TYR A 30 3.537 2.878 0.506 1.00 0.00 H new ATOM 0 HA TYR A 30 3.137 0.199 1.417 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.255 2.530 0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.716 1.016 1.540 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.695 4.071 2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.144 0.489 3.863 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.192 4.927 4.407 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.645 1.340 6.112 1.00 0.00 H new ATOM 0 HH TYR A 30 2.455 3.001 7.322 1.00 0.00 H new ATOM 443 N VAL A 31 1.558 -0.894 -0.345 1.00 0.00 N ATOM 444 CA VAL A 31 0.958 -1.625 -1.469 1.00 0.00 C ATOM 445 C VAL A 31 -0.375 -2.243 -1.032 1.00 0.00 C ATOM 446 O VAL A 31 -0.446 -2.920 -0.003 1.00 0.00 O ATOM 447 CB VAL A 31 1.908 -2.733 -2.040 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.277 -3.472 -3.222 1.00 0.00 C ATOM 449 CG2 VAL A 31 3.248 -2.145 -2.473 1.00 0.00 C ATOM 0 H VAL A 31 1.483 -1.373 0.553 1.00 0.00 H new ATOM 0 HA VAL A 31 0.788 -0.908 -2.272 1.00 0.00 H new ATOM 0 HB VAL A 31 2.072 -3.445 -1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.969 -4.231 -3.588 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.351 -3.949 -2.901 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.061 -2.763 -4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.884 -2.939 -2.864 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.083 -1.396 -3.248 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.735 -1.679 -1.616 1.00 0.00 H new ATOM 459 N CYS A 32 -1.421 -1.991 -1.827 1.00 0.00 N ATOM 460 CA CYS A 32 -2.759 -2.513 -1.551 1.00 0.00 C ATOM 461 C CYS A 32 -3.038 -3.756 -2.392 1.00 0.00 C ATOM 462 O CYS A 32 -2.894 -3.729 -3.618 1.00 0.00 O ATOM 463 CB CYS A 32 -3.817 -1.438 -1.826 1.00 0.00 C ATOM 464 SG CYS A 32 -3.958 -0.176 -0.517 1.00 0.00 S ATOM 0 H CYS A 32 -1.363 -1.424 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.807 -2.792 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.580 -0.943 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.785 -1.922 -1.955 1.00 0.00 H new ATOM 469 N SER A 33 -3.434 -4.842 -1.719 1.00 0.00 N ATOM 470 CA SER A 33 -3.732 -6.113 -2.388 1.00 0.00 C ATOM 471 C SER A 33 -5.236 -6.311 -2.595 1.00 0.00 C ATOM 472 O SER A 33 -5.695 -7.413 -2.912 1.00 0.00 O ATOM 473 CB SER A 33 -3.151 -7.271 -1.578 1.00 0.00 C ATOM 474 OG SER A 33 -1.735 -7.228 -1.565 1.00 0.00 O ATOM 0 H SER A 33 -3.556 -4.866 -0.707 1.00 0.00 H new ATOM 0 HA SER A 33 -3.269 -6.089 -3.375 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.528 -7.229 -0.556 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.485 -8.218 -2.002 1.00 0.00 H new ATOM 0 HG SER A 33 -1.392 -7.931 -0.974 1.00 0.00 H new ATOM 480 N VAL A 34 -5.977 -5.208 -2.435 1.00 0.00 N ATOM 481 CA VAL A 34 -7.454 -5.142 -2.582 1.00 0.00 C ATOM 482 C VAL A 34 -8.194 -6.285 -1.837 1.00 0.00 C ATOM 483 O VAL A 34 -8.808 -5.996 -0.788 1.00 0.00 O ATOM 484 CB VAL A 34 -7.894 -5.019 -4.093 1.00 0.00 C ATOM 485 CG1 VAL A 34 -7.629 -6.281 -4.917 1.00 0.00 C ATOM 486 CG2 VAL A 34 -9.359 -4.600 -4.211 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.150 -7.443 -2.304 1.00 0.00 O ATOM 0 H VAL A 34 -5.564 -4.307 -2.193 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.766 -4.222 -2.087 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.264 -4.238 -4.518 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.957 -6.121 -5.944 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.562 -6.504 -4.908 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.179 -7.118 -4.487 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.632 -4.524 -5.264 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -9.990 -5.344 -3.725 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.501 -3.633 -3.729 1.00 0.00 H new TER 497 VAL A 34