USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 157:sc= -1.04 (180deg=-2.5!) USER MOD Single : A 3 HIS : no HD1:sc= -2.92! C(o=-2.9!,f=-5.6!) USER MOD Single : A 6 MET CE :methyl -153:sc= -0.591 (180deg=-2.69!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -6:sc= 0.276! USER MOD Single : A 17 CYS SG : rot 22:sc= 0.84 USER MOD Single : A 21 SER OG : rot -37:sc= 1.11 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.771 10.423 0.367 1.00 0.00 N ATOM 2 CA VAL A 1 -5.331 9.025 0.096 1.00 0.00 C ATOM 3 C VAL A 1 -4.439 8.520 1.231 1.00 0.00 C ATOM 4 O VAL A 1 -4.049 9.266 2.106 1.00 0.00 O ATOM 5 CB VAL A 1 -4.536 9.104 -1.207 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.495 9.294 -2.383 1.00 0.00 C ATOM 7 CG2 VAL A 1 -3.568 10.289 -1.141 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.027 10.886 -0.528 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.597 10.411 0.999 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.996 10.949 0.819 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.174 8.338 0.022 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.974 8.180 -1.345 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -4.926 9.350 -3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.184 8.451 -2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.059 10.217 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -3.000 10.347 -2.070 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -4.131 11.212 -1.002 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -2.883 10.153 -0.304 1.00 0.00 H new ATOM 17 N VAL A 2 -4.108 7.259 1.218 1.00 0.00 N ATOM 18 CA VAL A 2 -3.235 6.705 2.292 1.00 0.00 C ATOM 19 C VAL A 2 -1.820 6.494 1.750 1.00 0.00 C ATOM 20 O VAL A 2 -1.278 5.406 1.798 1.00 0.00 O ATOM 21 CB VAL A 2 -3.877 5.372 2.674 1.00 0.00 C ATOM 22 CG1 VAL A 2 -3.167 4.792 3.899 1.00 0.00 C ATOM 23 CG2 VAL A 2 -5.352 5.599 3.005 1.00 0.00 C ATOM 0 H VAL A 2 -4.404 6.587 0.510 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.151 7.370 3.151 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.789 4.675 1.841 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.627 3.841 4.170 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.114 4.633 3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.254 5.488 4.733 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.814 4.650 3.278 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.435 6.296 3.839 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.861 6.013 2.134 1.00 0.00 H new ATOM 33 N HIS A 3 -1.221 7.529 1.230 1.00 0.00 N ATOM 34 CA HIS A 3 0.157 7.404 0.676 1.00 0.00 C ATOM 35 C HIS A 3 1.066 6.657 1.656 1.00 0.00 C ATOM 36 O HIS A 3 1.159 7.002 2.818 1.00 0.00 O ATOM 37 CB HIS A 3 0.640 8.844 0.488 1.00 0.00 C ATOM 38 CG HIS A 3 0.980 9.444 1.827 1.00 0.00 C ATOM 39 ND1 HIS A 3 0.200 9.231 2.953 1.00 0.00 N ATOM 40 CD2 HIS A 3 2.014 10.250 2.235 1.00 0.00 C ATOM 41 CE1 HIS A 3 0.771 9.897 3.974 1.00 0.00 C ATOM 42 NE2 HIS A 3 1.880 10.535 3.591 1.00 0.00 N ATOM 0 H HIS A 3 -1.629 8.462 1.164 1.00 0.00 H new ATOM 0 HA HIS A 3 0.173 6.840 -0.257 1.00 0.00 H new ATOM 0 HB2 HIS A 3 1.515 8.863 -0.162 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.133 9.436 -0.001 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.811 10.609 1.600 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.380 9.913 4.981 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.496 11.108 4.168 1.00 0.00 H new ATOM 50 N CYS A 4 1.749 5.647 1.194 1.00 0.00 N ATOM 51 CA CYS A 4 2.663 4.894 2.097 1.00 0.00 C ATOM 52 C CYS A 4 3.993 5.637 2.214 1.00 0.00 C ATOM 53 O CYS A 4 4.632 5.638 3.247 1.00 0.00 O ATOM 54 CB CYS A 4 2.867 3.539 1.420 1.00 0.00 C ATOM 55 SG CYS A 4 1.258 2.823 1.009 1.00 0.00 S ATOM 0 H CYS A 4 1.714 5.311 0.232 1.00 0.00 H new ATOM 0 HA CYS A 4 2.259 4.785 3.104 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.466 3.658 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.417 2.869 2.081 1.00 0.00 H new ATOM 60 N ASP A 5 4.411 6.274 1.154 1.00 0.00 N ATOM 61 CA ASP A 5 5.699 7.025 1.191 1.00 0.00 C ATOM 62 C ASP A 5 5.610 8.266 0.299 1.00 0.00 C ATOM 63 O ASP A 5 5.748 9.383 0.755 1.00 0.00 O ATOM 64 CB ASP A 5 6.742 6.047 0.650 1.00 0.00 C ATOM 65 CG ASP A 5 8.133 6.459 1.135 1.00 0.00 C ATOM 66 OD1 ASP A 5 8.520 7.586 0.874 1.00 0.00 O ATOM 67 OD2 ASP A 5 8.787 5.639 1.758 1.00 0.00 O ATOM 0 H ASP A 5 3.916 6.307 0.263 1.00 0.00 H new ATOM 0 HA ASP A 5 5.949 7.372 2.194 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.514 5.035 0.985 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.714 6.036 -0.440 1.00 0.00 H new ATOM 72 N MET A 6 5.377 8.074 -0.971 1.00 0.00 N ATOM 73 CA MET A 6 5.273 9.237 -1.900 1.00 0.00 C ATOM 74 C MET A 6 4.912 8.748 -3.305 1.00 0.00 C ATOM 75 O MET A 6 4.175 9.388 -4.027 1.00 0.00 O ATOM 76 CB MET A 6 6.661 9.880 -1.894 1.00 0.00 C ATOM 77 CG MET A 6 7.716 8.829 -2.245 1.00 0.00 C ATOM 78 SD MET A 6 9.321 9.636 -2.469 1.00 0.00 S ATOM 79 CE MET A 6 8.814 10.794 -3.764 1.00 0.00 C ATOM 0 H MET A 6 5.254 7.160 -1.407 1.00 0.00 H new ATOM 0 HA MET A 6 4.501 9.944 -1.597 1.00 0.00 H new ATOM 0 HB2 MET A 6 6.696 10.699 -2.612 1.00 0.00 H new ATOM 0 HB3 MET A 6 6.871 10.307 -0.913 1.00 0.00 H new ATOM 0 HG2 MET A 6 7.779 8.083 -1.453 1.00 0.00 H new ATOM 0 HG3 MET A 6 7.431 8.303 -3.156 1.00 0.00 H new ATOM 0 HE1 MET A 6 9.675 11.049 -4.381 1.00 0.00 H new ATOM 0 HE2 MET A 6 8.047 10.332 -4.385 1.00 0.00 H new ATOM 0 HE3 MET A 6 8.414 11.699 -3.307 1.00 0.00 H new ATOM 89 N GLU A 7 5.424 7.612 -3.692 1.00 0.00 N ATOM 90 CA GLU A 7 5.110 7.073 -5.046 1.00 0.00 C ATOM 91 C GLU A 7 4.155 5.881 -4.924 1.00 0.00 C ATOM 92 O GLU A 7 3.139 5.818 -5.588 1.00 0.00 O ATOM 93 CB GLU A 7 6.457 6.628 -5.618 1.00 0.00 C ATOM 94 CG GLU A 7 6.398 6.662 -7.147 1.00 0.00 C ATOM 95 CD GLU A 7 7.799 6.922 -7.707 1.00 0.00 C ATOM 96 OE1 GLU A 7 8.756 6.589 -7.030 1.00 0.00 O ATOM 97 OE2 GLU A 7 7.888 7.452 -8.803 1.00 0.00 O ATOM 0 H GLU A 7 6.047 7.033 -3.129 1.00 0.00 H new ATOM 0 HA GLU A 7 4.623 7.809 -5.685 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.251 7.283 -5.259 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.695 5.621 -5.275 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.013 5.716 -7.528 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.712 7.442 -7.478 1.00 0.00 H new ATOM 104 N VAL A 8 4.470 4.940 -4.077 1.00 0.00 N ATOM 105 CA VAL A 8 3.574 3.756 -3.910 1.00 0.00 C ATOM 106 C VAL A 8 2.489 4.074 -2.879 1.00 0.00 C ATOM 107 O VAL A 8 2.739 4.104 -1.690 1.00 0.00 O ATOM 108 CB VAL A 8 4.467 2.613 -3.407 1.00 0.00 C ATOM 109 CG1 VAL A 8 3.860 1.274 -3.832 1.00 0.00 C ATOM 110 CG2 VAL A 8 5.875 2.738 -3.999 1.00 0.00 C ATOM 0 H VAL A 8 5.307 4.938 -3.494 1.00 0.00 H new ATOM 0 HA VAL A 8 3.079 3.488 -4.843 1.00 0.00 H new ATOM 0 HB VAL A 8 4.532 2.667 -2.320 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.491 0.459 -3.477 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.863 1.174 -3.403 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.793 1.234 -4.919 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.497 1.921 -3.634 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.818 2.692 -5.087 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.313 3.690 -3.698 1.00 0.00 H new ATOM 120 N ILE A 9 1.287 4.317 -3.323 1.00 0.00 N ATOM 121 CA ILE A 9 0.190 4.638 -2.364 1.00 0.00 C ATOM 122 C ILE A 9 -0.979 3.664 -2.551 1.00 0.00 C ATOM 123 O ILE A 9 -1.125 3.048 -3.588 1.00 0.00 O ATOM 124 CB ILE A 9 -0.233 6.065 -2.723 1.00 0.00 C ATOM 125 CG1 ILE A 9 -1.555 6.410 -2.009 1.00 0.00 C ATOM 126 CG2 ILE A 9 -0.395 6.184 -4.242 1.00 0.00 C ATOM 127 CD1 ILE A 9 -2.765 6.063 -2.890 1.00 0.00 C ATOM 0 H ILE A 9 1.016 4.308 -4.306 1.00 0.00 H new ATOM 0 HA ILE A 9 0.506 4.553 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 9 0.533 6.768 -2.396 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.617 5.863 -1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.573 7.472 -1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.696 7.200 -4.497 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.553 5.954 -4.728 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.157 5.483 -4.583 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.684 6.317 -2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.713 6.630 -3.820 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.758 4.996 -3.114 1.00 0.00 H new ATOM 139 N CYS A 10 -1.815 3.522 -1.557 1.00 0.00 N ATOM 140 CA CYS A 10 -2.978 2.591 -1.683 1.00 0.00 C ATOM 141 C CYS A 10 -4.287 3.365 -1.506 1.00 0.00 C ATOM 142 O CYS A 10 -4.307 4.412 -0.889 1.00 0.00 O ATOM 143 CB CYS A 10 -2.799 1.577 -0.551 1.00 0.00 C ATOM 144 SG CYS A 10 -1.153 0.833 -0.656 1.00 0.00 S ATOM 0 H CYS A 10 -1.744 4.009 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.019 2.107 -2.659 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.926 2.068 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.564 0.803 -0.618 1.00 0.00 H new ATOM 149 N PRO A 11 -5.344 2.824 -2.054 1.00 0.00 N ATOM 150 CA PRO A 11 -6.668 3.476 -1.950 1.00 0.00 C ATOM 151 C PRO A 11 -7.344 3.155 -0.606 1.00 0.00 C ATOM 152 O PRO A 11 -8.552 3.067 -0.519 1.00 0.00 O ATOM 153 CB PRO A 11 -7.447 2.881 -3.117 1.00 0.00 C ATOM 154 CG PRO A 11 -6.798 1.561 -3.412 1.00 0.00 C ATOM 155 CD PRO A 11 -5.408 1.574 -2.816 1.00 0.00 C ATOM 0 HA PRO A 11 -6.610 4.564 -1.989 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.498 2.751 -2.859 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.411 3.537 -3.986 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.385 0.746 -2.989 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.749 1.394 -4.488 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.244 0.709 -2.173 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.644 1.543 -3.592 1.00 0.00 H new ATOM 163 N ASP A 12 -6.578 2.997 0.442 1.00 0.00 N ATOM 164 CA ASP A 12 -7.179 2.703 1.778 1.00 0.00 C ATOM 165 C ASP A 12 -7.845 1.323 1.794 1.00 0.00 C ATOM 166 O ASP A 12 -7.529 0.482 2.612 1.00 0.00 O ATOM 167 CB ASP A 12 -8.224 3.799 1.984 1.00 0.00 C ATOM 168 CG ASP A 12 -8.452 4.012 3.483 1.00 0.00 C ATOM 169 OD1 ASP A 12 -7.842 3.298 4.262 1.00 0.00 O ATOM 170 OD2 ASP A 12 -9.233 4.884 3.825 1.00 0.00 O ATOM 0 H ASP A 12 -5.560 3.059 0.431 1.00 0.00 H new ATOM 0 HA ASP A 12 -6.426 2.689 2.566 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.889 4.727 1.521 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.159 3.520 1.499 1.00 0.00 H new ATOM 175 N GLY A 13 -8.767 1.087 0.903 1.00 0.00 N ATOM 176 CA GLY A 13 -9.460 -0.233 0.874 1.00 0.00 C ATOM 177 C GLY A 13 -8.446 -1.368 1.042 1.00 0.00 C ATOM 178 O GLY A 13 -8.789 -2.456 1.461 1.00 0.00 O ATOM 0 H GLY A 13 -9.072 1.752 0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.203 -0.279 1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.995 -0.350 -0.069 1.00 0.00 H new ATOM 182 N TYR A 14 -7.204 -1.134 0.714 1.00 0.00 N ATOM 183 CA TYR A 14 -6.187 -2.215 0.854 1.00 0.00 C ATOM 184 C TYR A 14 -5.171 -1.871 1.945 1.00 0.00 C ATOM 185 O TYR A 14 -5.160 -0.782 2.484 1.00 0.00 O ATOM 186 CB TYR A 14 -5.495 -2.281 -0.507 1.00 0.00 C ATOM 187 CG TYR A 14 -6.530 -2.458 -1.591 1.00 0.00 C ATOM 188 CD1 TYR A 14 -7.364 -1.391 -1.941 1.00 0.00 C ATOM 189 CD2 TYR A 14 -6.656 -3.690 -2.243 1.00 0.00 C ATOM 190 CE1 TYR A 14 -8.327 -1.555 -2.945 1.00 0.00 C ATOM 191 CE2 TYR A 14 -7.617 -3.855 -3.248 1.00 0.00 C ATOM 192 CZ TYR A 14 -8.453 -2.787 -3.598 1.00 0.00 C ATOM 193 OH TYR A 14 -9.402 -2.950 -4.587 1.00 0.00 O ATOM 0 H TYR A 14 -6.851 -0.246 0.357 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.642 -3.164 1.138 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.924 -1.369 -0.681 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.787 -3.110 -0.527 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.265 -0.441 -1.437 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.012 -4.513 -1.971 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.972 -0.732 -3.215 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.714 -4.805 -3.753 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.356 -3.864 -4.938 1.00 0.00 H new ATOM 203 N THR A 15 -4.310 -2.798 2.262 1.00 0.00 N ATOM 204 CA THR A 15 -3.273 -2.549 3.302 1.00 0.00 C ATOM 205 C THR A 15 -1.916 -2.375 2.617 1.00 0.00 C ATOM 206 O THR A 15 -1.569 -3.116 1.719 1.00 0.00 O ATOM 207 CB THR A 15 -3.273 -3.804 4.185 1.00 0.00 C ATOM 208 OG1 THR A 15 -2.502 -4.820 3.559 1.00 0.00 O ATOM 209 CG2 THR A 15 -4.707 -4.305 4.386 1.00 0.00 C ATOM 0 H THR A 15 -4.281 -3.726 1.841 1.00 0.00 H new ATOM 0 HA THR A 15 -3.469 -1.652 3.889 1.00 0.00 H new ATOM 0 HB THR A 15 -2.842 -3.558 5.155 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.230 -4.521 2.666 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.696 -5.196 5.014 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.300 -3.528 4.869 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.146 -4.548 3.419 1.00 0.00 H new ATOM 217 N CYS A 16 -1.152 -1.396 3.010 1.00 0.00 N ATOM 218 CA CYS A 16 0.167 -1.182 2.349 1.00 0.00 C ATOM 219 C CYS A 16 1.270 -1.992 3.036 1.00 0.00 C ATOM 220 O CYS A 16 1.749 -1.638 4.094 1.00 0.00 O ATOM 221 CB CYS A 16 0.440 0.314 2.482 1.00 0.00 C ATOM 222 SG CYS A 16 1.561 0.833 1.161 1.00 0.00 S ATOM 0 H CYS A 16 -1.380 -0.738 3.755 1.00 0.00 H new ATOM 0 HA CYS A 16 0.152 -1.509 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.494 0.873 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.881 0.530 3.455 1.00 0.00 H new ATOM 227 N CYS A 17 1.688 -3.067 2.425 1.00 0.00 N ATOM 228 CA CYS A 17 2.775 -3.894 3.021 1.00 0.00 C ATOM 229 C CYS A 17 4.063 -3.684 2.222 1.00 0.00 C ATOM 230 O CYS A 17 4.043 -3.601 1.010 1.00 0.00 O ATOM 231 CB CYS A 17 2.291 -5.339 2.897 1.00 0.00 C ATOM 232 SG CYS A 17 2.156 -5.785 1.148 1.00 0.00 S ATOM 0 H CYS A 17 1.322 -3.409 1.536 1.00 0.00 H new ATOM 0 HA CYS A 17 2.986 -3.633 4.058 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.986 -6.011 3.402 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.324 -5.453 3.388 1.00 0.00 H new ATOM 0 HG CYS A 17 2.903 -4.992 0.439 1.00 0.00 H new ATOM 238 N ARG A 18 5.183 -3.585 2.884 1.00 0.00 N ATOM 239 CA ARG A 18 6.458 -3.366 2.143 1.00 0.00 C ATOM 240 C ARG A 18 6.952 -4.671 1.513 1.00 0.00 C ATOM 241 O ARG A 18 6.917 -5.721 2.121 1.00 0.00 O ATOM 242 CB ARG A 18 7.453 -2.864 3.187 1.00 0.00 C ATOM 243 CG ARG A 18 8.315 -1.759 2.572 1.00 0.00 C ATOM 244 CD ARG A 18 9.191 -1.132 3.658 1.00 0.00 C ATOM 245 NE ARG A 18 9.660 0.156 3.076 1.00 0.00 N ATOM 246 CZ ARG A 18 10.882 0.561 3.289 1.00 0.00 C ATOM 247 NH1 ARG A 18 11.277 0.839 4.502 1.00 0.00 N ATOM 248 NH2 ARG A 18 11.711 0.690 2.289 1.00 0.00 N ATOM 0 H ARG A 18 5.271 -3.646 3.898 1.00 0.00 H new ATOM 0 HA ARG A 18 6.332 -2.655 1.327 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.922 -2.484 4.060 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.083 -3.685 3.530 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.939 -2.169 1.778 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.680 -0.998 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.626 -0.968 4.576 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.030 -1.780 3.912 1.00 0.00 H new ATOM 0 HE ARG A 18 9.026 0.721 2.511 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.630 0.740 5.284 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.232 1.155 4.667 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.404 0.474 1.341 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.666 1.007 2.456 1.00 0.00 H new ATOM 262 N LEU A 19 7.417 -4.603 0.295 1.00 0.00 N ATOM 263 CA LEU A 19 7.922 -5.828 -0.387 1.00 0.00 C ATOM 264 C LEU A 19 9.282 -6.228 0.195 1.00 0.00 C ATOM 265 O LEU A 19 9.812 -5.552 1.054 1.00 0.00 O ATOM 266 CB LEU A 19 8.065 -5.426 -1.856 1.00 0.00 C ATOM 267 CG LEU A 19 7.126 -6.273 -2.714 1.00 0.00 C ATOM 268 CD1 LEU A 19 5.756 -5.597 -2.796 1.00 0.00 C ATOM 269 CD2 LEU A 19 7.711 -6.409 -4.121 1.00 0.00 C ATOM 0 H LEU A 19 7.469 -3.748 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 19 7.257 -6.682 -0.260 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.831 -4.369 -1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.096 -5.564 -2.182 1.00 0.00 H new ATOM 0 HG LEU A 19 7.016 -7.260 -2.266 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.088 -6.202 -3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.339 -5.497 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.864 -4.609 -3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.043 -7.013 -4.736 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.820 -5.420 -4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.687 -6.891 -4.064 1.00 0.00 H new ATOM 281 N PRO A 20 9.803 -7.318 -0.299 1.00 0.00 N ATOM 282 CA PRO A 20 11.118 -7.815 0.176 1.00 0.00 C ATOM 283 C PRO A 20 12.248 -6.925 -0.352 1.00 0.00 C ATOM 284 O PRO A 20 13.381 -7.026 0.074 1.00 0.00 O ATOM 285 CB PRO A 20 11.205 -9.219 -0.417 1.00 0.00 C ATOM 286 CG PRO A 20 10.311 -9.189 -1.615 1.00 0.00 C ATOM 287 CD PRO A 20 9.225 -8.184 -1.332 1.00 0.00 C ATOM 0 HA PRO A 20 11.213 -7.811 1.262 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.229 -9.467 -0.695 1.00 0.00 H new ATOM 0 HB3 PRO A 20 10.878 -9.972 0.301 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.872 -8.909 -2.507 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.885 -10.175 -1.802 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.962 -7.618 -2.226 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.314 -8.669 -0.982 1.00 0.00 H new ATOM 295 N SER A 21 11.948 -6.051 -1.276 1.00 0.00 N ATOM 296 CA SER A 21 13.006 -5.155 -1.825 1.00 0.00 C ATOM 297 C SER A 21 12.787 -3.722 -1.338 1.00 0.00 C ATOM 298 O SER A 21 13.152 -2.768 -1.996 1.00 0.00 O ATOM 299 CB SER A 21 12.850 -5.232 -3.344 1.00 0.00 C ATOM 300 OG SER A 21 13.782 -4.350 -3.956 1.00 0.00 O ATOM 0 H SER A 21 11.018 -5.919 -1.673 1.00 0.00 H new ATOM 0 HA SER A 21 14.004 -5.454 -1.504 1.00 0.00 H new ATOM 0 HB2 SER A 21 13.018 -6.253 -3.687 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.834 -4.962 -3.631 1.00 0.00 H new ATOM 0 HG SER A 21 13.870 -3.539 -3.413 1.00 0.00 H new ATOM 306 N GLY A 22 12.194 -3.563 -0.188 1.00 0.00 N ATOM 307 CA GLY A 22 11.951 -2.192 0.344 1.00 0.00 C ATOM 308 C GLY A 22 10.824 -1.525 -0.449 1.00 0.00 C ATOM 309 O GLY A 22 10.599 -0.337 -0.343 1.00 0.00 O ATOM 0 H GLY A 22 11.867 -4.324 0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.686 -2.243 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.861 -1.597 0.272 1.00 0.00 H new ATOM 313 N ALA A 23 10.116 -2.281 -1.244 1.00 0.00 N ATOM 314 CA ALA A 23 9.004 -1.688 -2.043 1.00 0.00 C ATOM 315 C ALA A 23 7.718 -1.649 -1.214 1.00 0.00 C ATOM 316 O ALA A 23 7.718 -1.949 -0.037 1.00 0.00 O ATOM 317 CB ALA A 23 8.835 -2.621 -3.243 1.00 0.00 C ATOM 0 H ALA A 23 10.259 -3.282 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 23 9.218 -0.664 -2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.032 -2.251 -3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.764 -2.655 -3.812 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.588 -3.623 -2.893 1.00 0.00 H new ATOM 323 N TRP A 24 6.622 -1.287 -1.822 1.00 0.00 N ATOM 324 CA TRP A 24 5.332 -1.237 -1.075 1.00 0.00 C ATOM 325 C TRP A 24 4.212 -1.831 -1.931 1.00 0.00 C ATOM 326 O TRP A 24 4.219 -1.723 -3.141 1.00 0.00 O ATOM 327 CB TRP A 24 5.077 0.248 -0.813 1.00 0.00 C ATOM 328 CG TRP A 24 5.750 0.659 0.457 1.00 0.00 C ATOM 329 CD1 TRP A 24 6.729 1.587 0.549 1.00 0.00 C ATOM 330 CD2 TRP A 24 5.513 0.179 1.813 1.00 0.00 C ATOM 331 NE1 TRP A 24 7.108 1.707 1.873 1.00 0.00 N ATOM 332 CE2 TRP A 24 6.388 0.860 2.691 1.00 0.00 C ATOM 333 CE3 TRP A 24 4.632 -0.773 2.359 1.00 0.00 C ATOM 334 CZ2 TRP A 24 6.390 0.607 4.063 1.00 0.00 C ATOM 335 CZ3 TRP A 24 4.632 -1.030 3.740 1.00 0.00 C ATOM 336 CH2 TRP A 24 5.509 -0.341 4.590 1.00 0.00 C ATOM 0 H TRP A 24 6.563 -1.023 -2.806 1.00 0.00 H new ATOM 0 HA TRP A 24 5.367 -1.809 -0.148 1.00 0.00 H new ATOM 0 HB2 TRP A 24 5.454 0.844 -1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.006 0.436 -0.745 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.147 2.144 -0.277 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.832 2.344 2.205 1.00 0.00 H new ATOM 0 HE3 TRP A 24 3.952 -1.309 1.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.068 1.140 4.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.952 -1.763 4.150 1.00 0.00 H new ATOM 0 HH2 TRP A 24 5.504 -0.543 5.651 1.00 0.00 H new ATOM 347 N GLY A 25 3.249 -2.462 -1.315 1.00 0.00 N ATOM 348 CA GLY A 25 2.135 -3.063 -2.101 1.00 0.00 C ATOM 349 C GLY A 25 0.823 -2.921 -1.325 1.00 0.00 C ATOM 350 O GLY A 25 0.811 -2.869 -0.111 1.00 0.00 O ATOM 0 H GLY A 25 3.186 -2.587 -0.305 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.052 -2.569 -3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.341 -4.115 -2.297 1.00 0.00 H new ATOM 354 N CYS A 26 -0.281 -2.857 -2.017 1.00 0.00 N ATOM 355 CA CYS A 26 -1.593 -2.717 -1.317 1.00 0.00 C ATOM 356 C CYS A 26 -2.385 -4.024 -1.418 1.00 0.00 C ATOM 357 O CYS A 26 -2.904 -4.368 -2.461 1.00 0.00 O ATOM 358 CB CYS A 26 -2.327 -1.590 -2.052 1.00 0.00 C ATOM 359 SG CYS A 26 -1.190 -0.217 -2.381 1.00 0.00 S ATOM 0 H CYS A 26 -0.333 -2.895 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.470 -2.496 -0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.738 -1.964 -2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.167 -1.241 -1.452 1.00 0.00 H new ATOM 364 N CYS A 27 -2.486 -4.754 -0.339 1.00 0.00 N ATOM 365 CA CYS A 27 -3.247 -6.037 -0.375 1.00 0.00 C ATOM 366 C CYS A 27 -4.657 -5.824 0.184 1.00 0.00 C ATOM 367 O CYS A 27 -4.826 -5.221 1.222 1.00 0.00 O ATOM 368 CB CYS A 27 -2.460 -6.994 0.518 1.00 0.00 C ATOM 369 SG CYS A 27 -1.577 -8.193 -0.511 1.00 0.00 S ATOM 0 H CYS A 27 -2.075 -4.518 0.564 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.356 -6.424 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.753 -6.436 1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.136 -7.511 1.199 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.905 -9.006 0.249 1.00 0.00 H new ATOM 375 N PRO A 28 -5.627 -6.326 -0.526 1.00 0.00 N ATOM 376 CA PRO A 28 -7.037 -6.176 -0.091 1.00 0.00 C ATOM 377 C PRO A 28 -7.331 -7.070 1.116 1.00 0.00 C ATOM 378 O PRO A 28 -6.746 -8.122 1.281 1.00 0.00 O ATOM 379 CB PRO A 28 -7.836 -6.622 -1.309 1.00 0.00 C ATOM 380 CG PRO A 28 -6.920 -7.529 -2.068 1.00 0.00 C ATOM 381 CD PRO A 28 -5.511 -7.076 -1.782 1.00 0.00 C ATOM 0 HA PRO A 28 -7.280 -5.161 0.225 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.748 -7.141 -1.013 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.137 -5.769 -1.916 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.062 -8.565 -1.760 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.130 -7.483 -3.137 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -4.832 -7.923 -1.680 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.122 -6.451 -2.586 1.00 0.00 H new ATOM 389 N PHE A 29 -8.234 -6.655 1.961 1.00 0.00 N ATOM 390 CA PHE A 29 -8.571 -7.476 3.161 1.00 0.00 C ATOM 391 C PHE A 29 -10.033 -7.924 3.102 1.00 0.00 C ATOM 392 O PHE A 29 -10.933 -7.179 3.435 1.00 0.00 O ATOM 393 CB PHE A 29 -8.345 -6.545 4.351 1.00 0.00 C ATOM 394 CG PHE A 29 -7.881 -7.347 5.542 1.00 0.00 C ATOM 395 CD1 PHE A 29 -6.548 -7.764 5.628 1.00 0.00 C ATOM 396 CD2 PHE A 29 -8.785 -7.673 6.560 1.00 0.00 C ATOM 397 CE1 PHE A 29 -6.117 -8.507 6.735 1.00 0.00 C ATOM 398 CE2 PHE A 29 -8.356 -8.416 7.666 1.00 0.00 C ATOM 399 CZ PHE A 29 -7.021 -8.833 7.753 1.00 0.00 C ATOM 0 H PHE A 29 -8.754 -5.782 1.873 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.965 -8.379 3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -7.602 -5.789 4.098 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.268 -6.017 4.593 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.852 -7.513 4.841 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -9.814 -7.351 6.492 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.088 -8.828 6.803 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -9.053 -8.668 8.452 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.689 -9.406 8.606 1.00 0.00 H new