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= -0.151 (180deg=-0.191) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 18:sc= 1.08 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0221 USER MOD Single : A 13 THR OG1 : rot 4:sc= 0.457 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 -137:sc= -0.363 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 162:sc= 0.61 (180deg=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.557 7.749 0.924 1.00 0.00 N ATOM 2 CA GLY A 1 2.686 8.594 0.127 1.00 0.00 C ATOM 3 C GLY A 1 2.767 8.301 -1.360 1.00 0.00 C ATOM 4 O GLY A 1 1.866 8.660 -2.115 1.00 0.00 O ATOM 0 H1 GLY A 1 3.419 7.962 1.933 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.329 6.750 0.747 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.548 7.929 0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.657 8.462 0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.946 9.638 0.300 1.00 0.00 H new ATOM 8 N LEU A 2 3.843 7.653 -1.792 1.00 0.00 N ATOM 9 CA LEU A 2 4.012 7.332 -3.203 1.00 0.00 C ATOM 10 C LEU A 2 3.403 5.974 -3.527 1.00 0.00 C ATOM 11 O LEU A 2 3.861 4.946 -3.031 1.00 0.00 O ATOM 12 CB LEU A 2 5.492 7.348 -3.596 1.00 0.00 C ATOM 13 CG LEU A 2 6.130 8.736 -3.710 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.235 9.680 -4.499 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.446 9.312 -2.336 1.00 0.00 C ATOM 0 H LEU A 2 4.606 7.342 -1.190 1.00 0.00 H new ATOM 0 HA LEU A 2 3.491 8.096 -3.780 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.051 6.770 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.601 6.838 -4.553 1.00 0.00 H new ATOM 0 HG LEU A 2 7.070 8.627 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.709 10.659 -4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.080 9.282 -5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.274 9.776 -3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.898 10.297 -2.450 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.526 9.399 -1.758 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.141 8.652 -1.816 1.00 0.00 H new ATOM 27 N PRO A 3 2.360 5.943 -4.369 1.00 0.00 N ATOM 28 CA PRO A 3 1.692 4.699 -4.755 1.00 0.00 C ATOM 29 C PRO A 3 2.463 3.926 -5.822 1.00 0.00 C ATOM 30 O PRO A 3 1.879 3.366 -6.749 1.00 0.00 O ATOM 31 CB PRO A 3 0.352 5.187 -5.303 1.00 0.00 C ATOM 32 CG PRO A 3 0.643 6.539 -5.858 1.00 0.00 C ATOM 33 CD PRO A 3 1.745 7.122 -5.010 1.00 0.00 C ATOM 0 HA PRO A 3 1.603 4.003 -3.921 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.029 4.516 -6.073 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.403 5.235 -4.519 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.951 6.472 -6.901 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.245 7.170 -5.828 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.467 7.670 -5.615 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.353 7.820 -4.270 1.00 0.00 H new ATOM 41 N THR A 4 3.778 3.896 -5.677 1.00 0.00 N ATOM 42 CA THR A 4 4.646 3.204 -6.613 1.00 0.00 C ATOM 43 C THR A 4 4.769 1.722 -6.266 1.00 0.00 C ATOM 44 O THR A 4 5.794 1.094 -6.522 1.00 0.00 O ATOM 45 CB THR A 4 6.037 3.857 -6.614 1.00 0.00 C ATOM 46 OG1 THR A 4 6.579 3.847 -5.287 1.00 0.00 O ATOM 47 CG2 THR A 4 5.943 5.292 -7.108 1.00 0.00 C ATOM 0 H THR A 4 4.272 4.350 -4.909 1.00 0.00 H new ATOM 0 HA THR A 4 4.204 3.283 -7.606 1.00 0.00 H new ATOM 0 HB THR A 4 6.689 3.291 -7.280 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.466 4.263 -5.293 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.935 5.744 -7.104 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.544 5.302 -8.122 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.283 5.860 -6.452 1.00 0.00 H new ATOM 55 N CYS A 5 3.719 1.179 -5.675 1.00 0.00 N ATOM 56 CA CYS A 5 3.699 -0.219 -5.282 1.00 0.00 C ATOM 57 C CYS A 5 2.951 -1.061 -6.304 1.00 0.00 C ATOM 58 O CYS A 5 3.300 -2.214 -6.549 1.00 0.00 O ATOM 59 CB CYS A 5 3.042 -0.367 -3.912 1.00 0.00 C ATOM 60 SG CYS A 5 3.834 0.619 -2.603 1.00 0.00 S ATOM 0 H CYS A 5 2.864 1.689 -5.456 1.00 0.00 H new ATOM 0 HA CYS A 5 4.729 -0.573 -5.231 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.994 -0.076 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.060 -1.418 -3.623 1.00 0.00 H new ATOM 65 N GLY A 6 1.906 -0.480 -6.883 1.00 0.00 N ATOM 66 CA GLY A 6 1.105 -1.198 -7.853 1.00 0.00 C ATOM 67 C GLY A 6 0.307 -2.297 -7.187 1.00 0.00 C ATOM 68 O GLY A 6 0.154 -3.391 -7.725 1.00 0.00 O ATOM 0 H GLY A 6 1.600 0.475 -6.697 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.429 -0.506 -8.356 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.752 -1.626 -8.619 1.00 0.00 H new ATOM 72 N GLU A 7 -0.193 -1.993 -5.996 1.00 0.00 N ATOM 73 CA GLU A 7 -0.967 -2.942 -5.221 1.00 0.00 C ATOM 74 C GLU A 7 -2.152 -2.244 -4.574 1.00 0.00 C ATOM 75 O GLU A 7 -2.094 -1.047 -4.278 1.00 0.00 O ATOM 76 CB GLU A 7 -0.097 -3.566 -4.131 1.00 0.00 C ATOM 77 CG GLU A 7 -0.719 -4.791 -3.480 1.00 0.00 C ATOM 78 CD GLU A 7 0.032 -5.248 -2.247 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.042 -4.612 -1.885 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.390 -6.245 -1.631 1.00 0.00 O ATOM 0 H GLU A 7 -0.072 -1.086 -5.546 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.326 -3.724 -5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.866 -3.843 -4.561 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.100 -2.818 -3.363 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.751 -4.568 -3.209 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.749 -5.605 -4.204 1.00 0.00 H new ATOM 87 N THR A 8 -3.211 -2.995 -4.344 1.00 0.00 N ATOM 88 CA THR A 8 -4.398 -2.462 -3.713 1.00 0.00 C ATOM 89 C THR A 8 -4.751 -3.300 -2.484 1.00 0.00 C ATOM 90 O THR A 8 -5.084 -4.481 -2.586 1.00 0.00 O ATOM 91 CB THR A 8 -5.592 -2.400 -4.702 1.00 0.00 C ATOM 92 OG1 THR A 8 -6.784 -1.986 -4.023 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.828 -3.742 -5.385 1.00 0.00 C ATOM 0 H THR A 8 -3.271 -3.984 -4.588 1.00 0.00 H new ATOM 0 HA THR A 8 -4.189 -1.440 -3.398 1.00 0.00 H new ATOM 0 HB THR A 8 -5.340 -1.669 -5.470 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.545 -1.560 -3.173 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.672 -3.658 -6.070 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.936 -4.029 -5.942 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.045 -4.500 -4.632 1.00 0.00 H new ATOM 101 N CYS A 9 -4.658 -2.683 -1.318 1.00 0.00 N ATOM 102 CA CYS A 9 -4.952 -3.368 -0.075 1.00 0.00 C ATOM 103 C CYS A 9 -6.420 -3.242 0.289 1.00 0.00 C ATOM 104 O CYS A 9 -6.758 -2.712 1.342 1.00 0.00 O ATOM 105 CB CYS A 9 -4.081 -2.834 1.063 1.00 0.00 C ATOM 106 SG CYS A 9 -4.129 -1.026 1.284 1.00 0.00 S ATOM 0 H CYS A 9 -4.381 -1.708 -1.208 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.725 -4.424 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.394 -3.307 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.049 -3.136 0.883 1.00 0.00 H new ATOM 111 N THR A 10 -7.288 -3.747 -0.575 1.00 0.00 N ATOM 112 CA THR A 10 -8.720 -3.707 -0.330 1.00 0.00 C ATOM 113 C THR A 10 -9.056 -4.396 0.991 1.00 0.00 C ATOM 114 O THR A 10 -9.940 -3.961 1.727 1.00 0.00 O ATOM 115 CB THR A 10 -9.485 -4.378 -1.480 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.753 -5.522 -1.942 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.703 -3.404 -2.627 1.00 0.00 C ATOM 0 H THR A 10 -7.023 -4.190 -1.455 1.00 0.00 H new ATOM 0 HA THR A 10 -9.025 -2.662 -0.270 1.00 0.00 H new ATOM 0 HB THR A 10 -10.461 -4.694 -1.111 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.243 -5.950 -2.675 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.247 -3.903 -3.429 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.280 -2.549 -2.274 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.738 -3.061 -3.001 1.00 0.00 H new ATOM 125 N LEU A 11 -8.320 -5.466 1.280 1.00 0.00 N ATOM 126 CA LEU A 11 -8.502 -6.227 2.509 1.00 0.00 C ATOM 127 C LEU A 11 -7.756 -5.573 3.673 1.00 0.00 C ATOM 128 O LEU A 11 -8.058 -5.832 4.836 1.00 0.00 O ATOM 129 CB LEU A 11 -8.012 -7.665 2.318 1.00 0.00 C ATOM 130 CG LEU A 11 -8.737 -8.463 1.232 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.130 -9.850 1.097 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.224 -8.559 1.543 1.00 0.00 C ATOM 0 H LEU A 11 -7.585 -5.827 0.672 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.566 -6.239 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.949 -7.641 2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.114 -8.195 3.265 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.618 -7.941 0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.657 -10.404 0.320 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.077 -9.762 0.828 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.219 -10.380 2.045 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.723 -9.130 0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.364 -9.059 2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.651 -7.557 1.590 1.00 0.00 H new ATOM 144 N GLY A 12 -6.780 -4.728 3.352 1.00 0.00 N ATOM 145 CA GLY A 12 -6.009 -4.057 4.380 1.00 0.00 C ATOM 146 C GLY A 12 -4.664 -4.716 4.610 1.00 0.00 C ATOM 147 O GLY A 12 -4.224 -4.882 5.745 1.00 0.00 O ATOM 0 H GLY A 12 -6.510 -4.497 2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.857 -3.016 4.096 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.574 -4.054 5.312 1.00 0.00 H new ATOM 151 N THR A 13 -4.009 -5.097 3.522 1.00 0.00 N ATOM 152 CA THR A 13 -2.709 -5.746 3.587 1.00 0.00 C ATOM 153 C THR A 13 -1.956 -5.561 2.274 1.00 0.00 C ATOM 154 O THR A 13 -2.528 -5.751 1.202 1.00 0.00 O ATOM 155 CB THR A 13 -2.861 -7.258 3.873 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.403 -7.459 5.184 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.527 -7.986 3.749 1.00 0.00 C ATOM 0 H THR A 13 -4.362 -4.965 2.574 1.00 0.00 H new ATOM 0 HA THR A 13 -2.148 -5.284 4.399 1.00 0.00 H new ATOM 0 HB THR A 13 -3.543 -7.671 3.129 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.612 -6.591 5.588 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.671 -9.046 3.956 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.138 -7.863 2.738 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.817 -7.569 4.464 1.00 0.00 H new ATOM 165 N CYS A 14 -0.682 -5.200 2.366 1.00 0.00 N ATOM 166 CA CYS A 14 0.143 -5.012 1.185 1.00 0.00 C ATOM 167 C CYS A 14 1.330 -5.962 1.240 1.00 0.00 C ATOM 168 O CYS A 14 2.134 -5.907 2.173 1.00 0.00 O ATOM 169 CB CYS A 14 0.632 -3.568 1.095 1.00 0.00 C ATOM 170 SG CYS A 14 -0.704 -2.332 1.169 1.00 0.00 S ATOM 0 H CYS A 14 -0.200 -5.032 3.249 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.454 -5.227 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.333 -3.380 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.183 -3.438 0.163 1.00 0.00 H new ATOM 175 N TYR A 15 1.425 -6.842 0.255 1.00 0.00 N ATOM 176 CA TYR A 15 2.510 -7.807 0.202 1.00 0.00 C ATOM 177 C TYR A 15 3.777 -7.186 -0.378 1.00 0.00 C ATOM 178 O TYR A 15 4.877 -7.704 -0.172 1.00 0.00 O ATOM 179 CB TYR A 15 2.101 -9.068 -0.580 1.00 0.00 C ATOM 180 CG TYR A 15 1.692 -8.834 -2.020 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.615 -8.416 -2.972 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.383 -9.052 -2.429 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.247 -8.214 -4.286 1.00 0.00 C ATOM 184 CE2 TYR A 15 0.006 -8.856 -3.746 1.00 0.00 C ATOM 185 CZ TYR A 15 0.941 -8.434 -4.669 1.00 0.00 C ATOM 186 OH TYR A 15 0.570 -8.240 -5.980 1.00 0.00 O ATOM 0 H TYR A 15 0.763 -6.907 -0.518 1.00 0.00 H new ATOM 0 HA TYR A 15 2.729 -8.110 1.226 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.935 -9.770 -0.566 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.273 -9.546 -0.058 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.640 -8.246 -2.677 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.352 -9.379 -1.708 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.978 -7.885 -5.010 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.015 -9.032 -4.050 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.384 -8.440 -6.083 1.00 0.00 H new ATOM 196 N VAL A 16 3.623 -6.085 -1.115 1.00 0.00 N ATOM 197 CA VAL A 16 4.771 -5.421 -1.720 1.00 0.00 C ATOM 198 C VAL A 16 5.717 -4.903 -0.637 1.00 0.00 C ATOM 199 O VAL A 16 5.300 -4.203 0.289 1.00 0.00 O ATOM 200 CB VAL A 16 4.355 -4.265 -2.661 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.580 -3.592 -3.265 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.446 -4.776 -3.767 1.00 0.00 C ATOM 0 H VAL A 16 2.724 -5.641 -1.304 1.00 0.00 H new ATOM 0 HA VAL A 16 5.287 -6.164 -2.328 1.00 0.00 H new ATOM 0 HB VAL A 16 3.810 -3.530 -2.069 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.263 -2.783 -3.923 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.204 -3.188 -2.467 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.151 -4.323 -3.838 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.164 -3.948 -4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.971 -5.533 -4.349 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.549 -5.214 -3.328 1.00 0.00 H new ATOM 212 N PRO A 17 6.998 -5.289 -0.734 1.00 0.00 N ATOM 213 CA PRO A 17 8.039 -4.923 0.232 1.00 0.00 C ATOM 214 C PRO A 17 8.022 -3.457 0.671 1.00 0.00 C ATOM 215 O PRO A 17 8.150 -2.544 -0.146 1.00 0.00 O ATOM 216 CB PRO A 17 9.329 -5.221 -0.529 1.00 0.00 C ATOM 217 CG PRO A 17 8.980 -6.338 -1.451 1.00 0.00 C ATOM 218 CD PRO A 17 7.521 -6.174 -1.793 1.00 0.00 C ATOM 0 HA PRO A 17 7.906 -5.473 1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.674 -4.346 -1.081 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.132 -5.506 0.151 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.595 -6.305 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.161 -7.303 -0.977 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.391 -5.733 -2.781 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.004 -7.133 -1.802 1.00 0.00 H new ATOM 226 N ASP A 18 7.899 -3.271 1.987 1.00 0.00 N ATOM 227 CA ASP A 18 7.902 -1.953 2.639 1.00 0.00 C ATOM 228 C ASP A 18 6.749 -1.046 2.186 1.00 0.00 C ATOM 229 O ASP A 18 6.736 0.150 2.477 1.00 0.00 O ATOM 230 CB ASP A 18 9.251 -1.254 2.410 1.00 0.00 C ATOM 231 CG ASP A 18 9.475 -0.088 3.354 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.131 -0.206 4.546 1.00 0.00 O ATOM 233 OD2 ASP A 18 9.988 0.960 2.907 1.00 0.00 O ATOM 0 H ASP A 18 7.792 -4.044 2.644 1.00 0.00 H new ATOM 0 HA ASP A 18 7.752 -2.132 3.704 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.056 -1.978 2.536 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.301 -0.898 1.381 1.00 0.00 H new ATOM 238 N CYS A 19 5.762 -1.598 1.506 1.00 0.00 N ATOM 239 CA CYS A 19 4.636 -0.791 1.069 1.00 0.00 C ATOM 240 C CYS A 19 3.550 -0.748 2.130 1.00 0.00 C ATOM 241 O CYS A 19 3.103 -1.776 2.637 1.00 0.00 O ATOM 242 CB CYS A 19 4.085 -1.288 -0.263 1.00 0.00 C ATOM 243 SG CYS A 19 5.058 -0.716 -1.690 1.00 0.00 S ATOM 0 H CYS A 19 5.715 -2.584 1.247 1.00 0.00 H new ATOM 0 HA CYS A 19 4.995 0.227 0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.064 -2.378 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.055 -0.950 -0.373 1.00 0.00 H new ATOM 248 N SER A 20 3.149 0.463 2.475 1.00 0.00 N ATOM 249 CA SER A 20 2.132 0.682 3.486 1.00 0.00 C ATOM 250 C SER A 20 0.747 0.741 2.858 1.00 0.00 C ATOM 251 O SER A 20 0.579 1.249 1.749 1.00 0.00 O ATOM 252 CB SER A 20 2.439 1.981 4.228 1.00 0.00 C ATOM 253 OG SER A 20 3.796 2.010 4.644 1.00 0.00 O ATOM 0 H SER A 20 3.519 1.320 2.063 1.00 0.00 H new ATOM 0 HA SER A 20 2.141 -0.151 4.189 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.233 2.833 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.785 2.074 5.095 1.00 0.00 H new ATOM 0 HG SER A 20 3.976 2.850 5.116 1.00 0.00 H new ATOM 259 N CYS A 21 -0.242 0.218 3.563 1.00 0.00 N ATOM 260 CA CYS A 21 -1.602 0.221 3.061 1.00 0.00 C ATOM 261 C CYS A 21 -2.217 1.607 3.165 1.00 0.00 C ATOM 262 O CYS A 21 -2.505 2.093 4.258 1.00 0.00 O ATOM 263 CB CYS A 21 -2.465 -0.788 3.822 1.00 0.00 C ATOM 264 SG CYS A 21 -4.214 -0.809 3.302 1.00 0.00 S ATOM 0 H CYS A 21 -0.128 -0.212 4.481 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.567 -0.068 2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.045 -1.785 3.688 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.416 -0.562 4.887 1.00 0.00 H new ATOM 269 N SER A 22 -2.438 2.223 2.021 1.00 0.00 N ATOM 270 CA SER A 22 -3.050 3.534 1.955 1.00 0.00 C ATOM 271 C SER A 22 -4.414 3.362 1.307 1.00 0.00 C ATOM 272 O SER A 22 -4.739 4.026 0.320 1.00 0.00 O ATOM 273 CB SER A 22 -2.153 4.469 1.150 1.00 0.00 C ATOM 274 OG SER A 22 -0.881 4.593 1.771 1.00 0.00 O ATOM 0 H SER A 22 -2.198 1.829 1.111 1.00 0.00 H new ATOM 0 HA SER A 22 -3.173 3.975 2.944 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.034 4.086 0.137 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.621 5.450 1.067 1.00 0.00 H new ATOM 0 HG SER A 22 -0.600 5.532 1.756 1.00 0.00 H new ATOM 280 N TRP A 23 -5.147 2.388 1.864 1.00 0.00 N ATOM 281 CA TRP A 23 -6.470 1.954 1.407 1.00 0.00 C ATOM 282 C TRP A 23 -7.209 2.983 0.554 1.00 0.00 C ATOM 283 O TRP A 23 -7.330 4.153 0.918 1.00 0.00 O ATOM 284 CB TRP A 23 -7.344 1.572 2.609 1.00 0.00 C ATOM 285 CG TRP A 23 -8.579 0.821 2.211 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.736 -0.534 2.167 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.813 1.384 1.754 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.998 -0.848 1.726 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.678 0.315 1.462 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.268 2.692 1.569 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.972 0.518 0.990 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.547 2.892 1.098 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.385 1.812 0.814 1.00 0.00 C ATOM 0 H TRP A 23 -4.821 1.863 2.675 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.290 1.092 0.765 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.760 0.963 3.299 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.631 2.476 3.146 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.978 -1.254 2.439 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.369 -1.791 1.613 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.627 3.533 1.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.625 -0.313 0.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.907 3.899 0.946 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.383 2.001 0.447 1.00 0.00 H new ATOM 304 N PRO A 24 -7.717 2.541 -0.608 1.00 0.00 N ATOM 305 CA PRO A 24 -7.591 1.148 -1.063 1.00 0.00 C ATOM 306 C PRO A 24 -6.260 0.806 -1.749 1.00 0.00 C ATOM 307 O PRO A 24 -6.010 -0.356 -2.054 1.00 0.00 O ATOM 308 CB PRO A 24 -8.724 1.031 -2.074 1.00 0.00 C ATOM 309 CG PRO A 24 -8.830 2.394 -2.669 1.00 0.00 C ATOM 310 CD PRO A 24 -8.478 3.363 -1.569 1.00 0.00 C ATOM 0 HA PRO A 24 -7.630 0.463 -0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.503 0.281 -2.834 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.656 0.733 -1.594 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.152 2.503 -3.515 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.837 2.578 -3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.882 4.195 -1.944 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.370 3.791 -1.112 1.00 0.00 H new ATOM 318 N ILE A 25 -5.429 1.798 -2.029 1.00 0.00 N ATOM 319 CA ILE A 25 -4.164 1.548 -2.720 1.00 0.00 C ATOM 320 C ILE A 25 -2.971 1.522 -1.763 1.00 0.00 C ATOM 321 O ILE A 25 -2.948 2.219 -0.766 1.00 0.00 O ATOM 322 CB ILE A 25 -3.912 2.610 -3.813 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.130 2.726 -4.730 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.670 2.268 -4.626 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.939 3.707 -5.863 1.00 0.00 C ATOM 0 H ILE A 25 -5.601 2.775 -1.793 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.256 0.563 -3.177 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.746 3.570 -3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.358 1.744 -5.145 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.993 3.030 -4.138 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.513 3.030 -5.389 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.803 2.231 -3.967 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.804 1.298 -5.104 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.842 3.738 -6.473 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.741 4.699 -5.456 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.096 3.393 -6.478 1.00 0.00 H new ATOM 337 N CYS A 26 -1.965 0.734 -2.083 1.00 0.00 N ATOM 338 CA CYS A 26 -0.775 0.670 -1.248 1.00 0.00 C ATOM 339 C CYS A 26 0.215 1.749 -1.677 1.00 0.00 C ATOM 340 O CYS A 26 0.467 1.929 -2.872 1.00 0.00 O ATOM 341 CB CYS A 26 -0.129 -0.709 -1.316 1.00 0.00 C ATOM 342 SG CYS A 26 -1.225 -2.056 -0.773 1.00 0.00 S ATOM 0 H CYS A 26 -1.943 0.133 -2.907 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.068 0.847 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.189 -0.902 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.769 -0.711 -0.698 1.00 0.00 H new ATOM 347 N MET A 27 0.756 2.480 -0.708 1.00 0.00 N ATOM 348 CA MET A 27 1.696 3.554 -0.997 1.00 0.00 C ATOM 349 C MET A 27 2.899 3.504 -0.062 1.00 0.00 C ATOM 350 O MET A 27 2.779 3.166 1.116 1.00 0.00 O ATOM 351 CB MET A 27 1.018 4.924 -0.854 1.00 0.00 C ATOM 352 CG MET A 27 -0.280 5.067 -1.633 1.00 0.00 C ATOM 353 SD MET A 27 -0.996 6.716 -1.501 1.00 0.00 S ATOM 354 CE MET A 27 -2.508 6.500 -2.435 1.00 0.00 C ATOM 0 H MET A 27 0.559 2.347 0.284 1.00 0.00 H new ATOM 0 HA MET A 27 2.034 3.416 -2.024 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.816 5.108 0.201 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.713 5.696 -1.185 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.095 4.839 -2.683 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.999 4.333 -1.269 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.066 7.436 -2.446 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.266 6.210 -3.457 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.114 5.722 -1.971 1.00 0.00 H new ATOM 364 N LYS A 28 4.050 3.877 -0.588 1.00 0.00 N ATOM 365 CA LYS A 28 5.275 3.924 0.184 1.00 0.00 C ATOM 366 C LYS A 28 5.616 5.383 0.457 1.00 0.00 C ATOM 367 O LYS A 28 6.066 6.101 -0.435 1.00 0.00 O ATOM 368 CB LYS A 28 6.416 3.219 -0.566 1.00 0.00 C ATOM 369 CG LYS A 28 7.816 3.521 -0.037 1.00 0.00 C ATOM 370 CD LYS A 28 8.178 2.678 1.180 1.00 0.00 C ATOM 371 CE LYS A 28 7.485 3.153 2.450 1.00 0.00 C ATOM 372 NZ LYS A 28 7.916 2.374 3.641 1.00 0.00 N ATOM 0 H LYS A 28 4.161 4.156 -1.563 1.00 0.00 H new ATOM 0 HA LYS A 28 5.139 3.399 1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.251 2.143 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.371 3.504 -1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.545 3.343 -0.827 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.881 4.577 0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.908 1.639 0.991 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.258 2.705 1.328 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.702 4.209 2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.405 3.064 2.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.675 2.900 4.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.431 1.454 3.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.944 2.223 3.603 1.00 0.00 H new