USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 GLY N :NH3+ -177:sc= -0.145 (180deg=-0.187) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0523 USER MOD Single : A 13 THR OG1 : rot 4:sc= 0.516 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -140:sc= -0.33 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 153:sc= -0.773! (180deg=-2.06!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.815 7.705 0.849 1.00 0.00 N ATOM 2 CA GLY A 1 2.908 8.561 0.108 1.00 0.00 C ATOM 3 C GLY A 1 2.897 8.267 -1.382 1.00 0.00 C ATOM 4 O GLY A 1 1.957 8.638 -2.080 1.00 0.00 O ATOM 0 H1 GLY A 1 3.742 7.918 1.864 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.564 6.709 0.685 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.790 7.874 0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.899 8.441 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.190 9.602 0.265 1.00 0.00 H new ATOM 8 N LEU A 2 3.938 7.610 -1.876 1.00 0.00 N ATOM 9 CA LEU A 2 4.020 7.287 -3.295 1.00 0.00 C ATOM 10 C LEU A 2 3.374 5.938 -3.584 1.00 0.00 C ATOM 11 O LEU A 2 3.841 4.904 -3.110 1.00 0.00 O ATOM 12 CB LEU A 2 5.476 7.279 -3.772 1.00 0.00 C ATOM 13 CG LEU A 2 6.130 8.657 -3.915 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.207 9.623 -4.643 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.539 9.216 -2.559 1.00 0.00 C ATOM 0 H LEU A 2 4.732 7.292 -1.320 1.00 0.00 H new ATOM 0 HA LEU A 2 3.478 8.059 -3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.066 6.687 -3.073 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.522 6.773 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 2 7.034 8.536 -4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.694 10.594 -4.732 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.986 9.235 -5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.279 9.732 -4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.000 10.195 -2.693 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.658 9.314 -1.925 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.252 8.540 -2.087 1.00 0.00 H new ATOM 27 N PRO A 3 2.288 5.923 -4.370 1.00 0.00 N ATOM 28 CA PRO A 3 1.581 4.690 -4.719 1.00 0.00 C ATOM 29 C PRO A 3 2.280 3.912 -5.830 1.00 0.00 C ATOM 30 O PRO A 3 1.635 3.359 -6.722 1.00 0.00 O ATOM 31 CB PRO A 3 0.219 5.199 -5.187 1.00 0.00 C ATOM 32 CG PRO A 3 0.497 6.548 -5.757 1.00 0.00 C ATOM 33 CD PRO A 3 1.660 7.111 -4.980 1.00 0.00 C ATOM 0 HA PRO A 3 1.529 3.991 -3.884 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.217 4.535 -5.934 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.488 5.256 -4.360 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.737 6.479 -6.818 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.377 7.194 -5.669 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.356 7.641 -5.630 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.328 7.821 -4.222 1.00 0.00 H new ATOM 41 N THR A 4 3.600 3.871 -5.766 1.00 0.00 N ATOM 42 CA THR A 4 4.403 3.173 -6.755 1.00 0.00 C ATOM 43 C THR A 4 4.528 1.686 -6.429 1.00 0.00 C ATOM 44 O THR A 4 5.458 1.017 -6.872 1.00 0.00 O ATOM 45 CB THR A 4 5.801 3.807 -6.832 1.00 0.00 C ATOM 46 OG1 THR A 4 6.421 3.774 -5.541 1.00 0.00 O ATOM 47 CG2 THR A 4 5.697 5.250 -7.301 1.00 0.00 C ATOM 0 H THR A 4 4.144 4.319 -5.029 1.00 0.00 H new ATOM 0 HA THR A 4 3.902 3.265 -7.719 1.00 0.00 H new ATOM 0 HB THR A 4 6.403 3.240 -7.542 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.312 4.178 -5.596 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.693 5.689 -7.352 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.237 5.279 -8.289 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.086 5.818 -6.599 1.00 0.00 H new ATOM 55 N CYS A 5 3.584 1.185 -5.650 1.00 0.00 N ATOM 56 CA CYS A 5 3.577 -0.214 -5.258 1.00 0.00 C ATOM 57 C CYS A 5 2.803 -1.051 -6.265 1.00 0.00 C ATOM 58 O CYS A 5 3.138 -2.206 -6.517 1.00 0.00 O ATOM 59 CB CYS A 5 2.953 -0.367 -3.872 1.00 0.00 C ATOM 60 SG CYS A 5 3.789 0.599 -2.576 1.00 0.00 S ATOM 0 H CYS A 5 2.808 1.730 -5.275 1.00 0.00 H new ATOM 0 HA CYS A 5 4.608 -0.567 -5.230 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.907 -0.064 -3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.967 -1.420 -3.592 1.00 0.00 H new ATOM 65 N GLY A 6 1.753 -0.459 -6.826 1.00 0.00 N ATOM 66 CA GLY A 6 0.927 -1.165 -7.785 1.00 0.00 C ATOM 67 C GLY A 6 0.144 -2.272 -7.117 1.00 0.00 C ATOM 68 O GLY A 6 -0.018 -3.359 -7.667 1.00 0.00 O ATOM 0 H GLY A 6 1.460 0.499 -6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.240 -0.466 -8.262 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.554 -1.583 -8.572 1.00 0.00 H new ATOM 72 N GLU A 7 -0.335 -1.986 -5.915 1.00 0.00 N ATOM 73 CA GLU A 7 -1.095 -2.951 -5.143 1.00 0.00 C ATOM 74 C GLU A 7 -2.313 -2.286 -4.521 1.00 0.00 C ATOM 75 O GLU A 7 -2.296 -1.087 -4.222 1.00 0.00 O ATOM 76 CB GLU A 7 -0.224 -3.550 -4.042 1.00 0.00 C ATOM 77 CG GLU A 7 -0.829 -4.783 -3.390 1.00 0.00 C ATOM 78 CD GLU A 7 -0.055 -5.245 -2.174 1.00 0.00 C ATOM 79 OE1 GLU A 7 0.969 -4.618 -1.837 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.473 -6.236 -1.548 1.00 0.00 O ATOM 0 H GLU A 7 -0.208 -1.086 -5.453 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.424 -3.746 -5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.748 -3.811 -4.461 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.049 -2.794 -3.277 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.857 -4.567 -3.100 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.867 -5.592 -4.119 1.00 0.00 H new ATOM 87 N THR A 8 -3.356 -3.068 -4.325 1.00 0.00 N ATOM 88 CA THR A 8 -4.583 -2.582 -3.730 1.00 0.00 C ATOM 89 C THR A 8 -4.903 -3.387 -2.474 1.00 0.00 C ATOM 90 O THR A 8 -5.286 -4.554 -2.551 1.00 0.00 O ATOM 91 CB THR A 8 -5.750 -2.687 -4.731 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.353 -2.122 -5.986 1.00 0.00 O ATOM 93 CG2 THR A 8 -6.986 -1.964 -4.218 1.00 0.00 C ATOM 0 H THR A 8 -3.376 -4.057 -4.574 1.00 0.00 H new ATOM 0 HA THR A 8 -4.449 -1.534 -3.463 1.00 0.00 H new ATOM 0 HB THR A 8 -5.999 -3.741 -4.855 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.094 -2.190 -6.624 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.791 -2.057 -4.947 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.300 -2.406 -3.273 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.754 -0.910 -4.066 1.00 0.00 H new ATOM 101 N CYS A 9 -4.740 -2.760 -1.320 1.00 0.00 N ATOM 102 CA CYS A 9 -5.000 -3.419 -0.054 1.00 0.00 C ATOM 103 C CYS A 9 -6.450 -3.252 0.369 1.00 0.00 C ATOM 104 O CYS A 9 -6.732 -2.690 1.421 1.00 0.00 O ATOM 105 CB CYS A 9 -4.076 -2.882 1.040 1.00 0.00 C ATOM 106 SG CYS A 9 -4.082 -1.070 1.233 1.00 0.00 S ATOM 0 H CYS A 9 -4.428 -1.793 -1.236 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.802 -4.482 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.361 -3.334 1.990 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.058 -3.206 0.826 1.00 0.00 H new ATOM 111 N THR A 10 -7.364 -3.763 -0.442 1.00 0.00 N ATOM 112 CA THR A 10 -8.783 -3.689 -0.133 1.00 0.00 C ATOM 113 C THR A 10 -9.073 -4.347 1.213 1.00 0.00 C ATOM 114 O THR A 10 -9.928 -3.891 1.971 1.00 0.00 O ATOM 115 CB THR A 10 -9.615 -4.365 -1.234 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.905 -5.503 -1.744 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.911 -3.392 -2.364 1.00 0.00 C ATOM 0 H THR A 10 -7.147 -4.234 -1.320 1.00 0.00 H new ATOM 0 HA THR A 10 -9.062 -2.637 -0.079 1.00 0.00 H new ATOM 0 HB THR A 10 -10.563 -4.688 -0.804 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.438 -5.934 -2.445 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.501 -3.894 -3.131 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.470 -2.541 -1.975 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.974 -3.042 -2.798 1.00 0.00 H new ATOM 125 N LEU A 11 -8.335 -5.415 1.496 1.00 0.00 N ATOM 126 CA LEU A 11 -8.476 -6.151 2.747 1.00 0.00 C ATOM 127 C LEU A 11 -7.705 -5.467 3.876 1.00 0.00 C ATOM 128 O LEU A 11 -7.976 -5.700 5.052 1.00 0.00 O ATOM 129 CB LEU A 11 -7.981 -7.588 2.575 1.00 0.00 C ATOM 130 CG LEU A 11 -8.727 -8.413 1.524 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.111 -9.798 1.398 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.204 -8.518 1.875 1.00 0.00 C ATOM 0 H LEU A 11 -7.626 -5.793 0.868 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.533 -6.165 3.012 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.924 -7.562 2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.056 -8.099 3.535 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.637 -7.906 0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.654 -10.371 0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.067 -9.706 1.100 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.170 -10.311 2.358 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.717 -9.108 1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.314 -9.001 2.846 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.640 -7.520 1.915 1.00 0.00 H new ATOM 144 N GLY A 12 -6.739 -4.627 3.512 1.00 0.00 N ATOM 145 CA GLY A 12 -5.946 -3.931 4.507 1.00 0.00 C ATOM 146 C GLY A 12 -4.602 -4.592 4.729 1.00 0.00 C ATOM 147 O GLY A 12 -4.136 -4.719 5.859 1.00 0.00 O ATOM 0 H GLY A 12 -6.492 -4.417 2.545 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.794 -2.899 4.191 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.494 -3.899 5.449 1.00 0.00 H new ATOM 151 N THR A 13 -3.978 -5.020 3.642 1.00 0.00 N ATOM 152 CA THR A 13 -2.683 -5.678 3.701 1.00 0.00 C ATOM 153 C THR A 13 -1.953 -5.532 2.372 1.00 0.00 C ATOM 154 O THR A 13 -2.534 -5.772 1.315 1.00 0.00 O ATOM 155 CB THR A 13 -2.841 -7.181 4.027 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.351 -7.345 5.355 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.517 -7.924 3.885 1.00 0.00 C ATOM 0 H THR A 13 -4.353 -4.921 2.699 1.00 0.00 H new ATOM 0 HA THR A 13 -2.104 -5.201 4.492 1.00 0.00 H new ATOM 0 HB THR A 13 -3.546 -7.606 3.312 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.543 -6.466 5.743 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.664 -8.978 4.121 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.154 -7.829 2.862 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.785 -7.497 4.570 1.00 0.00 H new ATOM 165 N CYS A 14 -0.684 -5.148 2.434 1.00 0.00 N ATOM 166 CA CYS A 14 0.124 -4.994 1.235 1.00 0.00 C ATOM 167 C CYS A 14 1.295 -5.960 1.289 1.00 0.00 C ATOM 168 O CYS A 14 2.107 -5.910 2.217 1.00 0.00 O ATOM 169 CB CYS A 14 0.633 -3.558 1.110 1.00 0.00 C ATOM 170 SG CYS A 14 -0.681 -2.298 1.190 1.00 0.00 S ATOM 0 H CYS A 14 -0.194 -4.938 3.303 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.491 -5.215 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.354 -3.368 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.166 -3.453 0.165 1.00 0.00 H new ATOM 175 N TYR A 15 1.374 -6.848 0.311 1.00 0.00 N ATOM 176 CA TYR A 15 2.446 -7.828 0.261 1.00 0.00 C ATOM 177 C TYR A 15 3.718 -7.222 -0.323 1.00 0.00 C ATOM 178 O TYR A 15 4.814 -7.744 -0.107 1.00 0.00 O ATOM 179 CB TYR A 15 2.021 -9.089 -0.509 1.00 0.00 C ATOM 180 CG TYR A 15 1.606 -8.856 -1.947 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.534 -8.490 -2.913 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.285 -9.026 -2.339 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.161 -8.290 -4.224 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.099 -8.831 -3.653 1.00 0.00 C ATOM 185 CZ TYR A 15 0.843 -8.461 -4.591 1.00 0.00 C ATOM 186 OH TYR A 15 0.465 -8.265 -5.900 1.00 0.00 O ATOM 0 H TYR A 15 0.708 -6.910 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 15 2.663 -8.131 1.285 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.848 -9.799 -0.497 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.191 -9.557 0.021 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.568 -8.360 -2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.454 -9.315 -1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.897 -8.001 -4.960 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.130 -8.967 -3.943 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.497 -8.427 -5.990 1.00 0.00 H new ATOM 196 N VAL A 16 3.572 -6.121 -1.064 1.00 0.00 N ATOM 197 CA VAL A 16 4.723 -5.461 -1.663 1.00 0.00 C ATOM 198 C VAL A 16 5.664 -4.973 -0.563 1.00 0.00 C ATOM 199 O VAL A 16 5.237 -4.326 0.397 1.00 0.00 O ATOM 200 CB VAL A 16 4.319 -4.288 -2.588 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.547 -3.634 -3.204 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.382 -4.769 -3.685 1.00 0.00 C ATOM 0 H VAL A 16 2.676 -5.675 -1.259 1.00 0.00 H new ATOM 0 HA VAL A 16 5.234 -6.193 -2.289 1.00 0.00 H new ATOM 0 HB VAL A 16 3.799 -3.547 -1.980 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.236 -2.813 -3.850 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.190 -3.250 -2.412 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.095 -4.370 -3.792 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.109 -3.930 -4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.882 -5.532 -4.281 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.482 -5.190 -3.236 1.00 0.00 H new ATOM 212 N PRO A 17 6.950 -5.327 -0.676 1.00 0.00 N ATOM 213 CA PRO A 17 7.972 -4.985 0.313 1.00 0.00 C ATOM 214 C PRO A 17 8.003 -3.506 0.702 1.00 0.00 C ATOM 215 O PRO A 17 8.158 -2.625 -0.143 1.00 0.00 O ATOM 216 CB PRO A 17 9.296 -5.388 -0.356 1.00 0.00 C ATOM 217 CG PRO A 17 8.957 -5.796 -1.754 1.00 0.00 C ATOM 218 CD PRO A 17 7.495 -6.136 -1.769 1.00 0.00 C ATOM 0 HA PRO A 17 7.772 -5.501 1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.001 -4.556 -0.354 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.770 -6.208 0.184 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.173 -4.989 -2.454 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.556 -6.653 -2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.033 -5.885 -2.724 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.328 -7.200 -1.604 1.00 0.00 H new ATOM 226 N ASP A 18 7.876 -3.276 2.012 1.00 0.00 N ATOM 227 CA ASP A 18 7.906 -1.940 2.623 1.00 0.00 C ATOM 228 C ASP A 18 6.752 -1.039 2.158 1.00 0.00 C ATOM 229 O ASP A 18 6.758 0.170 2.399 1.00 0.00 O ATOM 230 CB ASP A 18 9.249 -1.251 2.346 1.00 0.00 C ATOM 231 CG ASP A 18 9.502 -0.084 3.281 1.00 0.00 C ATOM 232 OD1 ASP A 18 8.843 -0.010 4.340 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.342 0.782 2.955 1.00 0.00 O ATOM 0 H ASP A 18 7.747 -4.025 2.692 1.00 0.00 H new ATOM 0 HA ASP A 18 7.783 -2.091 3.695 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.055 -1.977 2.449 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.268 -0.898 1.315 1.00 0.00 H new ATOM 238 N CYS A 19 5.748 -1.604 1.515 1.00 0.00 N ATOM 239 CA CYS A 19 4.625 -0.799 1.068 1.00 0.00 C ATOM 240 C CYS A 19 3.547 -0.717 2.135 1.00 0.00 C ATOM 241 O CYS A 19 3.085 -1.730 2.661 1.00 0.00 O ATOM 242 CB CYS A 19 4.062 -1.322 -0.247 1.00 0.00 C ATOM 243 SG CYS A 19 5.010 -0.759 -1.696 1.00 0.00 S ATOM 0 H CYS A 19 5.685 -2.598 1.293 1.00 0.00 H new ATOM 0 HA CYS A 19 4.992 0.212 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.054 -2.412 -0.225 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.026 -0.997 -0.348 1.00 0.00 H new ATOM 248 N SER A 20 3.164 0.507 2.458 1.00 0.00 N ATOM 249 CA SER A 20 2.151 0.758 3.466 1.00 0.00 C ATOM 250 C SER A 20 0.766 0.800 2.835 1.00 0.00 C ATOM 251 O SER A 20 0.601 1.277 1.714 1.00 0.00 O ATOM 252 CB SER A 20 2.459 2.078 4.169 1.00 0.00 C ATOM 253 OG SER A 20 3.817 2.122 4.578 1.00 0.00 O ATOM 0 H SER A 20 3.545 1.351 2.030 1.00 0.00 H new ATOM 0 HA SER A 20 2.162 -0.051 4.196 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.249 2.911 3.498 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.809 2.195 5.036 1.00 0.00 H new ATOM 0 HG SER A 20 3.997 2.975 5.025 1.00 0.00 H new ATOM 259 N CYS A 21 -0.224 0.294 3.550 1.00 0.00 N ATOM 260 CA CYS A 21 -1.584 0.282 3.042 1.00 0.00 C ATOM 261 C CYS A 21 -2.228 1.653 3.176 1.00 0.00 C ATOM 262 O CYS A 21 -2.634 2.057 4.265 1.00 0.00 O ATOM 263 CB CYS A 21 -2.428 -0.764 3.776 1.00 0.00 C ATOM 264 SG CYS A 21 -4.174 -0.815 3.248 1.00 0.00 S ATOM 0 H CYS A 21 -0.112 -0.112 4.479 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.540 0.021 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.984 -1.747 3.621 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.389 -0.561 4.846 1.00 0.00 H new ATOM 269 N SER A 22 -2.353 2.343 2.057 1.00 0.00 N ATOM 270 CA SER A 22 -2.989 3.644 2.024 1.00 0.00 C ATOM 271 C SER A 22 -4.363 3.454 1.409 1.00 0.00 C ATOM 272 O SER A 22 -4.718 4.117 0.432 1.00 0.00 O ATOM 273 CB SER A 22 -2.139 4.614 1.206 1.00 0.00 C ATOM 274 OG SER A 22 -0.874 4.824 1.814 1.00 0.00 O ATOM 0 H SER A 22 -2.018 2.018 1.150 1.00 0.00 H new ATOM 0 HA SER A 22 -3.087 4.067 3.024 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.001 4.221 0.199 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.661 5.566 1.108 1.00 0.00 H new ATOM 0 HG SER A 22 -0.627 5.769 1.737 1.00 0.00 H new ATOM 280 N TRP A 23 -5.070 2.470 1.980 1.00 0.00 N ATOM 281 CA TRP A 23 -6.395 2.018 1.549 1.00 0.00 C ATOM 282 C TRP A 23 -7.157 3.027 0.696 1.00 0.00 C ATOM 283 O TRP A 23 -7.299 4.199 1.054 1.00 0.00 O ATOM 284 CB TRP A 23 -7.250 1.640 2.766 1.00 0.00 C ATOM 285 CG TRP A 23 -8.480 0.871 2.390 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.623 -0.486 2.362 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.726 1.415 1.940 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.889 -0.819 1.942 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.583 0.334 1.672 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.198 2.716 1.743 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.885 0.516 1.214 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.485 2.895 1.287 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.315 1.804 1.027 1.00 0.00 C ATOM 0 H TRP A 23 -4.720 1.949 2.784 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.212 1.150 0.916 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.651 1.045 3.456 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.541 2.547 3.297 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.854 -1.195 2.631 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.253 -1.767 1.847 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.564 3.567 1.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.532 -0.326 1.014 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.858 3.896 1.128 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.319 1.978 0.670 1.00 0.00 H new ATOM 304 N PRO A 24 -7.663 2.568 -0.458 1.00 0.00 N ATOM 305 CA PRO A 24 -7.509 1.175 -0.899 1.00 0.00 C ATOM 306 C PRO A 24 -6.162 0.848 -1.567 1.00 0.00 C ATOM 307 O PRO A 24 -5.828 -0.319 -1.736 1.00 0.00 O ATOM 308 CB PRO A 24 -8.638 1.028 -1.913 1.00 0.00 C ATOM 309 CG PRO A 24 -8.775 2.385 -2.515 1.00 0.00 C ATOM 310 CD PRO A 24 -8.443 3.367 -1.421 1.00 0.00 C ATOM 0 HA PRO A 24 -7.541 0.494 -0.048 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.398 0.280 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.564 0.711 -1.433 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.100 2.504 -3.363 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.787 2.545 -2.888 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.866 4.210 -1.801 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.344 3.777 -0.964 1.00 0.00 H new ATOM 318 N ILE A 25 -5.411 1.859 -1.980 1.00 0.00 N ATOM 319 CA ILE A 25 -4.137 1.625 -2.665 1.00 0.00 C ATOM 320 C ILE A 25 -2.943 1.612 -1.707 1.00 0.00 C ATOM 321 O ILE A 25 -2.906 2.333 -0.724 1.00 0.00 O ATOM 322 CB ILE A 25 -3.891 2.686 -3.757 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.111 2.797 -4.673 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.648 2.349 -4.571 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.919 3.768 -5.815 1.00 0.00 C ATOM 0 H ILE A 25 -5.654 2.842 -1.857 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.219 0.637 -3.118 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.729 3.647 -3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.342 1.812 -5.079 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.972 3.109 -4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.495 3.112 -5.335 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.780 2.316 -3.913 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.778 1.378 -5.049 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.823 3.797 -6.424 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.718 4.763 -5.417 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.078 3.446 -6.429 1.00 0.00 H new ATOM 337 N CYS A 26 -1.948 0.805 -2.020 1.00 0.00 N ATOM 338 CA CYS A 26 -0.748 0.740 -1.198 1.00 0.00 C ATOM 339 C CYS A 26 0.240 1.815 -1.639 1.00 0.00 C ATOM 340 O CYS A 26 0.470 2.002 -2.838 1.00 0.00 O ATOM 341 CB CYS A 26 -0.104 -0.641 -1.276 1.00 0.00 C ATOM 342 SG CYS A 26 -1.199 -1.996 -0.750 1.00 0.00 S ATOM 0 H CYS A 26 -1.943 0.187 -2.832 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.030 0.919 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.217 -0.824 -2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.792 -0.649 -0.655 1.00 0.00 H new ATOM 347 N MET A 27 0.809 2.533 -0.677 1.00 0.00 N ATOM 348 CA MET A 27 1.754 3.600 -0.977 1.00 0.00 C ATOM 349 C MET A 27 2.993 3.510 -0.095 1.00 0.00 C ATOM 350 O MET A 27 2.912 3.180 1.088 1.00 0.00 O ATOM 351 CB MET A 27 1.107 4.975 -0.771 1.00 0.00 C ATOM 352 CG MET A 27 -0.203 5.170 -1.514 1.00 0.00 C ATOM 353 SD MET A 27 -0.902 6.813 -1.270 1.00 0.00 S ATOM 354 CE MET A 27 -2.421 6.674 -2.209 1.00 0.00 C ATOM 0 H MET A 27 0.631 2.395 0.318 1.00 0.00 H new ATOM 0 HA MET A 27 2.046 3.481 -2.020 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.932 5.125 0.294 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.810 5.745 -1.090 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.041 5.003 -2.579 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.921 4.421 -1.180 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.969 7.615 -2.155 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.186 6.449 -3.249 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.033 5.873 -1.794 1.00 0.00 H new ATOM 364 N LYS A 28 4.131 3.844 -0.671 1.00 0.00 N ATOM 365 CA LYS A 28 5.388 3.852 0.048 1.00 0.00 C ATOM 366 C LYS A 28 5.790 5.301 0.285 1.00 0.00 C ATOM 367 O LYS A 28 6.209 5.997 -0.640 1.00 0.00 O ATOM 368 CB LYS A 28 6.466 3.094 -0.741 1.00 0.00 C ATOM 369 CG LYS A 28 7.904 3.346 -0.286 1.00 0.00 C ATOM 370 CD LYS A 28 8.287 2.544 0.955 1.00 0.00 C ATOM 371 CE LYS A 28 7.703 3.132 2.232 1.00 0.00 C ATOM 372 NZ LYS A 28 8.230 2.460 3.448 1.00 0.00 N ATOM 0 H LYS A 28 4.209 4.117 -1.651 1.00 0.00 H new ATOM 0 HA LYS A 28 5.278 3.344 1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.261 2.026 -0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.382 3.366 -1.793 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.586 3.095 -1.099 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.033 4.408 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.941 1.517 0.841 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.373 2.507 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.932 4.197 2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.617 3.040 2.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.200 3.121 4.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.647 1.626 3.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.212 2.162 3.282 1.00 0.00 H new