USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=6 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 Set 1.1: A 15 THR OG1 : rot -68:sc= 1.08 USER MOD Set 1.2: A 17 CYS SG : rot 32:sc= 0.23 USER MOD Single : A 1 VAL N :NH3+ 155:sc= -1.11 (180deg=-2.26!) USER MOD Single : A 3 HIS : no HD1:sc= -4.16! C(o=-4.2!,f=-7.1!) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 6:sc= 0.683 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.656 8.417 -0.709 1.00 0.00 N ATOM 2 CA VAL A 1 -6.543 7.423 -0.716 1.00 0.00 C ATOM 3 C VAL A 1 -5.615 7.656 0.479 1.00 0.00 C ATOM 4 O VAL A 1 -5.737 8.633 1.192 1.00 0.00 O ATOM 5 CB VAL A 1 -5.797 7.669 -2.028 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.615 7.112 -3.193 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.592 9.174 -2.222 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.015 8.543 -1.677 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.424 8.074 -0.097 1.00 0.00 H new ATOM 0 H3 VAL A 1 -7.306 9.327 -0.348 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.907 6.399 -0.640 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.828 7.170 -1.994 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.083 7.288 -4.128 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.762 6.041 -3.055 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.584 7.610 -3.228 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.060 9.351 -3.157 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.561 9.672 -2.256 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.008 9.572 -1.392 1.00 0.00 H new ATOM 17 N VAL A 2 -4.687 6.765 0.701 1.00 0.00 N ATOM 18 CA VAL A 2 -3.750 6.932 1.849 1.00 0.00 C ATOM 19 C VAL A 2 -2.305 6.953 1.348 1.00 0.00 C ATOM 20 O VAL A 2 -1.651 5.932 1.262 1.00 0.00 O ATOM 21 CB VAL A 2 -3.997 5.715 2.737 1.00 0.00 C ATOM 22 CG1 VAL A 2 -3.918 4.441 1.895 1.00 0.00 C ATOM 23 CG2 VAL A 2 -2.940 5.668 3.844 1.00 0.00 C ATOM 0 H VAL A 2 -4.537 5.928 0.137 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.911 7.866 2.387 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.988 5.788 3.186 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.095 3.573 2.531 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.674 4.476 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.929 4.364 1.443 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.116 4.799 4.478 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.948 5.596 3.397 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.002 6.575 4.445 1.00 0.00 H new ATOM 33 N HIS A 3 -1.802 8.108 1.010 1.00 0.00 N ATOM 34 CA HIS A 3 -0.402 8.196 0.508 1.00 0.00 C ATOM 35 C HIS A 3 0.577 7.659 1.557 1.00 0.00 C ATOM 36 O HIS A 3 1.171 8.411 2.304 1.00 0.00 O ATOM 37 CB HIS A 3 -0.162 9.686 0.262 1.00 0.00 C ATOM 38 CG HIS A 3 -0.387 10.458 1.536 1.00 0.00 C ATOM 39 ND1 HIS A 3 -0.749 9.842 2.726 1.00 0.00 N ATOM 40 CD2 HIS A 3 -0.299 11.797 1.821 1.00 0.00 C ATOM 41 CE1 HIS A 3 -0.863 10.803 3.661 1.00 0.00 C ATOM 42 NE2 HIS A 3 -0.599 12.014 3.162 1.00 0.00 N ATOM 0 H HIS A 3 -2.301 8.996 1.060 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.251 7.604 -0.395 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.855 9.845 -0.095 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.834 10.048 -0.516 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.036 12.567 1.111 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -1.135 10.618 4.690 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.614 12.905 3.657 1.00 0.00 H new ATOM 50 N CYS A 4 0.752 6.367 1.619 1.00 0.00 N ATOM 51 CA CYS A 4 1.698 5.793 2.620 1.00 0.00 C ATOM 52 C CYS A 4 3.071 6.450 2.472 1.00 0.00 C ATOM 53 O CYS A 4 3.824 6.561 3.418 1.00 0.00 O ATOM 54 CB CYS A 4 1.773 4.303 2.288 1.00 0.00 C ATOM 55 SG CYS A 4 1.748 3.343 3.823 1.00 0.00 S ATOM 0 H CYS A 4 0.283 5.686 1.022 1.00 0.00 H new ATOM 0 HA CYS A 4 1.372 5.960 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.934 4.018 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.683 4.089 1.727 1.00 0.00 H new ATOM 60 N ASP A 5 3.398 6.892 1.288 1.00 0.00 N ATOM 61 CA ASP A 5 4.718 7.547 1.073 1.00 0.00 C ATOM 62 C ASP A 5 4.596 8.622 -0.012 1.00 0.00 C ATOM 63 O ASP A 5 3.511 9.048 -0.354 1.00 0.00 O ATOM 64 CB ASP A 5 5.649 6.422 0.623 1.00 0.00 C ATOM 65 CG ASP A 5 6.584 6.043 1.772 1.00 0.00 C ATOM 66 OD1 ASP A 5 7.406 6.867 2.137 1.00 0.00 O ATOM 67 OD2 ASP A 5 6.461 4.935 2.269 1.00 0.00 O ATOM 0 H ASP A 5 2.806 6.827 0.460 1.00 0.00 H new ATOM 0 HA ASP A 5 5.091 8.043 1.969 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.066 5.555 0.314 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.230 6.741 -0.243 1.00 0.00 H new ATOM 72 N MET A 6 5.695 9.067 -0.554 1.00 0.00 N ATOM 73 CA MET A 6 5.631 10.116 -1.611 1.00 0.00 C ATOM 74 C MET A 6 5.748 9.487 -3.002 1.00 0.00 C ATOM 75 O MET A 6 6.003 10.164 -3.979 1.00 0.00 O ATOM 76 CB MET A 6 6.828 11.027 -1.334 1.00 0.00 C ATOM 77 CG MET A 6 6.450 12.474 -1.649 1.00 0.00 C ATOM 78 SD MET A 6 7.368 13.588 -0.557 1.00 0.00 S ATOM 79 CE MET A 6 8.557 14.179 -1.786 1.00 0.00 C ATOM 0 H MET A 6 6.634 8.751 -0.312 1.00 0.00 H new ATOM 0 HA MET A 6 4.686 10.660 -1.592 1.00 0.00 H new ATOM 0 HB2 MET A 6 7.133 10.938 -0.291 1.00 0.00 H new ATOM 0 HB3 MET A 6 7.680 10.722 -1.942 1.00 0.00 H new ATOM 0 HG2 MET A 6 6.675 12.701 -2.691 1.00 0.00 H new ATOM 0 HG3 MET A 6 5.378 12.618 -1.516 1.00 0.00 H new ATOM 0 HE1 MET A 6 9.237 14.893 -1.321 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.127 13.336 -2.175 1.00 0.00 H new ATOM 0 HE3 MET A 6 8.024 14.665 -2.603 1.00 0.00 H new ATOM 89 N GLU A 7 5.569 8.197 -3.103 1.00 0.00 N ATOM 90 CA GLU A 7 5.677 7.533 -4.435 1.00 0.00 C ATOM 91 C GLU A 7 4.545 6.517 -4.626 1.00 0.00 C ATOM 92 O GLU A 7 4.067 6.308 -5.722 1.00 0.00 O ATOM 93 CB GLU A 7 7.034 6.828 -4.419 1.00 0.00 C ATOM 94 CG GLU A 7 7.053 5.775 -3.309 1.00 0.00 C ATOM 95 CD GLU A 7 8.354 4.974 -3.387 1.00 0.00 C ATOM 96 OE1 GLU A 7 8.397 4.027 -4.155 1.00 0.00 O ATOM 97 OE2 GLU A 7 9.285 5.321 -2.679 1.00 0.00 O ATOM 0 H GLU A 7 5.353 7.576 -2.323 1.00 0.00 H new ATOM 0 HA GLU A 7 5.596 8.247 -5.254 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.222 6.357 -5.384 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.831 7.554 -4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.968 6.257 -2.335 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.197 5.108 -3.411 1.00 0.00 H new ATOM 104 N VAL A 8 4.114 5.881 -3.570 1.00 0.00 N ATOM 105 CA VAL A 8 3.015 4.882 -3.703 1.00 0.00 C ATOM 106 C VAL A 8 1.782 5.337 -2.917 1.00 0.00 C ATOM 107 O VAL A 8 1.863 6.194 -2.060 1.00 0.00 O ATOM 108 CB VAL A 8 3.582 3.589 -3.117 1.00 0.00 C ATOM 109 CG1 VAL A 8 3.775 3.754 -1.609 1.00 0.00 C ATOM 110 CG2 VAL A 8 2.608 2.438 -3.384 1.00 0.00 C ATOM 0 H VAL A 8 4.474 6.009 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 8 2.697 4.755 -4.738 1.00 0.00 H new ATOM 0 HB VAL A 8 4.542 3.369 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.179 2.832 -1.191 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.468 4.573 -1.418 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.815 3.974 -1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.012 1.516 -2.966 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.648 2.658 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.470 2.320 -4.459 1.00 0.00 H new ATOM 120 N ILE A 9 0.641 4.773 -3.206 1.00 0.00 N ATOM 121 CA ILE A 9 -0.598 5.176 -2.479 1.00 0.00 C ATOM 122 C ILE A 9 -1.646 4.063 -2.557 1.00 0.00 C ATOM 123 O ILE A 9 -1.898 3.508 -3.609 1.00 0.00 O ATOM 124 CB ILE A 9 -1.094 6.423 -3.214 1.00 0.00 C ATOM 125 CG1 ILE A 9 -2.297 7.010 -2.471 1.00 0.00 C ATOM 126 CG2 ILE A 9 -1.515 6.043 -4.635 1.00 0.00 C ATOM 127 CD1 ILE A 9 -2.956 8.086 -3.335 1.00 0.00 C ATOM 0 H ILE A 9 0.512 4.050 -3.914 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.413 5.365 -1.422 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.294 7.162 -3.254 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.015 6.223 -2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.978 7.437 -1.520 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.869 6.931 -5.159 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.662 5.623 -5.167 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.315 5.304 -4.592 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.812 8.504 -2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.236 8.878 -3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.290 7.645 -4.274 1.00 0.00 H new ATOM 139 N CYS A 10 -2.267 3.735 -1.456 1.00 0.00 N ATOM 140 CA CYS A 10 -3.305 2.665 -1.480 1.00 0.00 C ATOM 141 C CYS A 10 -4.692 3.292 -1.321 1.00 0.00 C ATOM 142 O CYS A 10 -4.850 4.262 -0.606 1.00 0.00 O ATOM 143 CB CYS A 10 -2.982 1.763 -0.286 1.00 0.00 C ATOM 144 SG CYS A 10 -1.253 1.234 -0.369 1.00 0.00 S ATOM 0 H CYS A 10 -2.101 4.160 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.306 2.106 -2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.164 2.298 0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.639 0.893 -0.287 1.00 0.00 H new ATOM 149 N PRO A 11 -5.656 2.725 -1.996 1.00 0.00 N ATOM 150 CA PRO A 11 -7.037 3.250 -1.923 1.00 0.00 C ATOM 151 C PRO A 11 -7.749 2.769 -0.651 1.00 0.00 C ATOM 152 O PRO A 11 -8.928 2.479 -0.667 1.00 0.00 O ATOM 153 CB PRO A 11 -7.702 2.676 -3.168 1.00 0.00 C ATOM 154 CG PRO A 11 -6.926 1.440 -3.508 1.00 0.00 C ATOM 155 CD PRO A 11 -5.555 1.561 -2.882 1.00 0.00 C ATOM 0 HA PRO A 11 -7.072 4.339 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.750 2.441 -2.980 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.679 3.392 -3.990 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.439 0.554 -3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.843 1.328 -4.589 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.292 0.661 -2.326 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.784 1.705 -3.639 1.00 0.00 H new ATOM 163 N ASP A 12 -7.051 2.692 0.451 1.00 0.00 N ATOM 164 CA ASP A 12 -7.697 2.242 1.720 1.00 0.00 C ATOM 165 C ASP A 12 -8.124 0.773 1.624 1.00 0.00 C ATOM 166 O ASP A 12 -7.740 -0.046 2.435 1.00 0.00 O ATOM 167 CB ASP A 12 -8.923 3.144 1.878 1.00 0.00 C ATOM 168 CG ASP A 12 -9.052 3.583 3.338 1.00 0.00 C ATOM 169 OD1 ASP A 12 -8.432 2.957 4.182 1.00 0.00 O ATOM 170 OD2 ASP A 12 -9.770 4.537 3.587 1.00 0.00 O ATOM 0 H ASP A 12 -6.060 2.921 0.528 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.018 2.313 2.569 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.830 4.017 1.232 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.822 2.611 1.567 1.00 0.00 H new ATOM 175 N GLY A 13 -8.922 0.438 0.647 1.00 0.00 N ATOM 176 CA GLY A 13 -9.384 -0.971 0.500 1.00 0.00 C ATOM 177 C GLY A 13 -8.226 -1.930 0.777 1.00 0.00 C ATOM 178 O GLY A 13 -8.417 -3.023 1.272 1.00 0.00 O ATOM 0 H GLY A 13 -9.275 1.084 -0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.204 -1.168 1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.769 -1.133 -0.507 1.00 0.00 H new ATOM 182 N TYR A 14 -7.025 -1.531 0.464 1.00 0.00 N ATOM 183 CA TYR A 14 -5.857 -2.424 0.710 1.00 0.00 C ATOM 184 C TYR A 14 -5.088 -1.963 1.949 1.00 0.00 C ATOM 185 O TYR A 14 -5.364 -0.925 2.515 1.00 0.00 O ATOM 186 CB TYR A 14 -4.985 -2.291 -0.537 1.00 0.00 C ATOM 187 CG TYR A 14 -5.796 -2.652 -1.755 1.00 0.00 C ATOM 188 CD1 TYR A 14 -6.699 -1.728 -2.290 1.00 0.00 C ATOM 189 CD2 TYR A 14 -5.647 -3.911 -2.349 1.00 0.00 C ATOM 190 CE1 TYR A 14 -7.455 -2.061 -3.421 1.00 0.00 C ATOM 191 CE2 TYR A 14 -6.401 -4.245 -3.480 1.00 0.00 C ATOM 192 CZ TYR A 14 -7.305 -3.320 -4.016 1.00 0.00 C ATOM 193 OH TYR A 14 -8.050 -3.650 -5.130 1.00 0.00 O ATOM 0 H TYR A 14 -6.801 -0.627 0.049 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.160 -3.456 0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.610 -1.271 -0.625 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.116 -2.944 -0.458 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.814 -0.757 -1.831 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.950 -4.625 -1.935 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.153 -1.348 -3.834 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.285 -5.216 -3.939 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.824 -4.559 -5.417 1.00 0.00 H new ATOM 203 N THR A 15 -4.120 -2.729 2.368 1.00 0.00 N ATOM 204 CA THR A 15 -3.323 -2.343 3.565 1.00 0.00 C ATOM 205 C THR A 15 -1.870 -2.085 3.164 1.00 0.00 C ATOM 206 O THR A 15 -1.227 -2.919 2.558 1.00 0.00 O ATOM 207 CB THR A 15 -3.415 -3.546 4.505 1.00 0.00 C ATOM 208 OG1 THR A 15 -2.707 -4.639 3.938 1.00 0.00 O ATOM 209 CG2 THR A 15 -4.881 -3.932 4.701 1.00 0.00 C ATOM 0 H THR A 15 -3.846 -3.609 1.931 1.00 0.00 H new ATOM 0 HA THR A 15 -3.692 -1.431 4.034 1.00 0.00 H new ATOM 0 HB THR A 15 -2.979 -3.289 5.470 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.178 -4.955 3.139 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.945 -4.789 5.371 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.424 -3.092 5.134 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.321 -4.191 3.738 1.00 0.00 H new ATOM 217 N CYS A 16 -1.350 -0.935 3.496 1.00 0.00 N ATOM 218 CA CYS A 16 0.061 -0.624 3.133 1.00 0.00 C ATOM 219 C CYS A 16 0.978 -1.780 3.537 1.00 0.00 C ATOM 220 O CYS A 16 0.986 -2.211 4.673 1.00 0.00 O ATOM 221 CB CYS A 16 0.405 0.634 3.930 1.00 0.00 C ATOM 222 SG CYS A 16 1.866 1.422 3.209 1.00 0.00 S ATOM 0 H CYS A 16 -1.841 -0.198 4.002 1.00 0.00 H new ATOM 0 HA CYS A 16 0.189 -0.477 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.437 1.326 3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.594 0.377 4.972 1.00 0.00 H new ATOM 227 N CYS A 17 1.752 -2.285 2.617 1.00 0.00 N ATOM 228 CA CYS A 17 2.667 -3.413 2.952 1.00 0.00 C ATOM 229 C CYS A 17 3.955 -3.308 2.133 1.00 0.00 C ATOM 230 O CYS A 17 3.938 -2.932 0.978 1.00 0.00 O ATOM 231 CB CYS A 17 1.892 -4.675 2.578 1.00 0.00 C ATOM 232 SG CYS A 17 1.043 -5.318 4.042 1.00 0.00 S ATOM 0 H CYS A 17 1.791 -1.966 1.649 1.00 0.00 H new ATOM 0 HA CYS A 17 2.959 -3.412 4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.169 -4.451 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.572 -5.428 2.179 1.00 0.00 H new ATOM 0 HG CYS A 17 0.715 -4.331 4.822 1.00 0.00 H new ATOM 238 N ARG A 18 5.072 -3.633 2.723 1.00 0.00 N ATOM 239 CA ARG A 18 6.359 -3.548 1.978 1.00 0.00 C ATOM 240 C ARG A 18 6.744 -4.921 1.419 1.00 0.00 C ATOM 241 O ARG A 18 6.548 -5.938 2.055 1.00 0.00 O ATOM 242 CB ARG A 18 7.383 -3.082 3.011 1.00 0.00 C ATOM 243 CG ARG A 18 7.984 -1.750 2.567 1.00 0.00 C ATOM 244 CD ARG A 18 9.495 -1.909 2.388 1.00 0.00 C ATOM 245 NE ARG A 18 10.091 -0.762 3.128 1.00 0.00 N ATOM 246 CZ ARG A 18 10.794 -0.975 4.208 1.00 0.00 C ATOM 247 NH1 ARG A 18 10.225 -1.479 5.268 1.00 0.00 N ATOM 248 NH2 ARG A 18 12.065 -0.682 4.228 1.00 0.00 N ATOM 0 H ARG A 18 5.149 -3.954 3.688 1.00 0.00 H new ATOM 0 HA ARG A 18 6.298 -2.869 1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.908 -2.972 3.986 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.169 -3.829 3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.528 -1.426 1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.774 -0.979 3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.842 -2.861 2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.773 -1.887 1.334 1.00 0.00 H new ATOM 0 HE ARG A 18 9.950 0.190 2.791 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.231 -1.707 5.254 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.774 -1.645 6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.510 -0.286 3.400 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.614 -0.849 5.072 1.00 0.00 H new ATOM 262 N LEU A 19 7.294 -4.956 0.236 1.00 0.00 N ATOM 263 CA LEU A 19 7.695 -6.261 -0.366 1.00 0.00 C ATOM 264 C LEU A 19 8.988 -6.767 0.282 1.00 0.00 C ATOM 265 O LEU A 19 9.721 -6.003 0.877 1.00 0.00 O ATOM 266 CB LEU A 19 7.915 -5.956 -1.848 1.00 0.00 C ATOM 267 CG LEU A 19 6.883 -6.715 -2.683 1.00 0.00 C ATOM 268 CD1 LEU A 19 5.603 -5.885 -2.790 1.00 0.00 C ATOM 269 CD2 LEU A 19 7.445 -6.966 -4.084 1.00 0.00 C ATOM 0 H LEU A 19 7.484 -4.137 -0.341 1.00 0.00 H new ATOM 0 HA LEU A 19 6.945 -7.037 -0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.826 -4.884 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.923 -6.246 -2.144 1.00 0.00 H new ATOM 0 HG LEU A 19 6.659 -7.668 -2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.867 -6.426 -3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.202 -5.705 -1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.827 -4.931 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.710 -7.507 -4.679 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.669 -6.013 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.358 -7.557 -4.009 1.00 0.00 H new ATOM 281 N PRO A 20 9.222 -8.045 0.144 1.00 0.00 N ATOM 282 CA PRO A 20 10.438 -8.664 0.727 1.00 0.00 C ATOM 283 C PRO A 20 11.685 -8.256 -0.065 1.00 0.00 C ATOM 284 O PRO A 20 12.800 -8.551 0.320 1.00 0.00 O ATOM 285 CB PRO A 20 10.173 -10.162 0.600 1.00 0.00 C ATOM 286 CG PRO A 20 9.203 -10.291 -0.531 1.00 0.00 C ATOM 287 CD PRO A 20 8.385 -9.025 -0.558 1.00 0.00 C ATOM 0 HA PRO A 20 10.624 -8.355 1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 20 11.093 -10.709 0.395 1.00 0.00 H new ATOM 0 HB3 PRO A 20 9.759 -10.569 1.523 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.729 -10.430 -1.476 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.562 -11.161 -0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.172 -8.709 -1.579 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.425 -9.160 -0.060 1.00 0.00 H new ATOM 295 N SER A 21 11.511 -7.579 -1.168 1.00 0.00 N ATOM 296 CA SER A 21 12.691 -7.154 -1.977 1.00 0.00 C ATOM 297 C SER A 21 12.913 -5.644 -1.841 1.00 0.00 C ATOM 298 O SER A 21 13.412 -4.997 -2.739 1.00 0.00 O ATOM 299 CB SER A 21 12.337 -7.516 -3.419 1.00 0.00 C ATOM 300 OG SER A 21 13.119 -6.727 -4.306 1.00 0.00 O ATOM 0 H SER A 21 10.604 -7.302 -1.544 1.00 0.00 H new ATOM 0 HA SER A 21 13.610 -7.640 -1.649 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.523 -8.575 -3.596 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.276 -7.344 -3.600 1.00 0.00 H new ATOM 0 HG SER A 21 13.765 -6.200 -3.792 1.00 0.00 H new ATOM 306 N GLY A 22 12.546 -5.080 -0.722 1.00 0.00 N ATOM 307 CA GLY A 22 12.734 -3.613 -0.529 1.00 0.00 C ATOM 308 C GLY A 22 11.796 -2.851 -1.468 1.00 0.00 C ATOM 309 O GLY A 22 12.229 -2.189 -2.391 1.00 0.00 O ATOM 0 H GLY A 22 12.124 -5.571 0.066 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.528 -3.342 0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.769 -3.339 -0.730 1.00 0.00 H new ATOM 313 N ALA A 23 10.514 -2.939 -1.239 1.00 0.00 N ATOM 314 CA ALA A 23 9.548 -2.221 -2.121 1.00 0.00 C ATOM 315 C ALA A 23 8.245 -1.946 -1.363 1.00 0.00 C ATOM 316 O ALA A 23 8.061 -2.385 -0.246 1.00 0.00 O ATOM 317 CB ALA A 23 9.295 -3.175 -3.288 1.00 0.00 C ATOM 0 H ALA A 23 10.093 -3.476 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 23 9.932 -1.257 -2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.592 -2.719 -3.985 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.235 -3.379 -3.802 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.878 -4.109 -2.911 1.00 0.00 H new ATOM 323 N TRP A 24 7.338 -1.224 -1.965 1.00 0.00 N ATOM 324 CA TRP A 24 6.047 -0.926 -1.280 1.00 0.00 C ATOM 325 C TRP A 24 4.871 -1.408 -2.133 1.00 0.00 C ATOM 326 O TRP A 24 4.924 -1.396 -3.348 1.00 0.00 O ATOM 327 CB TRP A 24 6.009 0.596 -1.138 1.00 0.00 C ATOM 328 CG TRP A 24 6.589 0.993 0.181 1.00 0.00 C ATOM 329 CD1 TRP A 24 7.660 1.802 0.344 1.00 0.00 C ATOM 330 CD2 TRP A 24 6.150 0.618 1.519 1.00 0.00 C ATOM 331 NE1 TRP A 24 7.908 1.948 1.697 1.00 0.00 N ATOM 332 CE2 TRP A 24 7.005 1.237 2.462 1.00 0.00 C ATOM 333 CE3 TRP A 24 5.104 -0.190 2.003 1.00 0.00 C ATOM 334 CZ2 TRP A 24 6.831 1.060 3.834 1.00 0.00 C ATOM 335 CZ3 TRP A 24 4.926 -0.370 3.384 1.00 0.00 C ATOM 336 CH2 TRP A 24 5.787 0.254 4.298 1.00 0.00 C ATOM 0 H TRP A 24 7.435 -0.828 -2.900 1.00 0.00 H new ATOM 0 HA TRP A 24 5.971 -1.428 -0.315 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.571 1.061 -1.948 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.982 0.953 -1.217 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.229 2.259 -0.452 1.00 0.00 H new ATOM 0 HE1 TRP A 24 8.665 2.512 2.082 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.434 -0.674 1.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.498 1.542 4.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.121 -0.993 3.745 1.00 0.00 H new ATOM 0 HH2 TRP A 24 5.644 0.112 5.359 1.00 0.00 H new ATOM 347 N GLY A 25 3.807 -1.827 -1.506 1.00 0.00 N ATOM 348 CA GLY A 25 2.625 -2.304 -2.278 1.00 0.00 C ATOM 349 C GLY A 25 1.412 -2.403 -1.350 1.00 0.00 C ATOM 350 O GLY A 25 1.545 -2.558 -0.152 1.00 0.00 O ATOM 0 H GLY A 25 3.705 -1.860 -0.492 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.413 -1.618 -3.098 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.836 -3.277 -2.722 1.00 0.00 H new ATOM 354 N CYS A 26 0.228 -2.316 -1.894 1.00 0.00 N ATOM 355 CA CYS A 26 -0.997 -2.408 -1.045 1.00 0.00 C ATOM 356 C CYS A 26 -1.563 -3.829 -1.101 1.00 0.00 C ATOM 357 O CYS A 26 -1.818 -4.361 -2.163 1.00 0.00 O ATOM 358 CB CYS A 26 -1.989 -1.412 -1.655 1.00 0.00 C ATOM 359 SG CYS A 26 -1.143 0.138 -2.063 1.00 0.00 S ATOM 0 H CYS A 26 0.055 -2.185 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.792 -2.182 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.438 -1.837 -2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.800 -1.219 -0.953 1.00 0.00 H new ATOM 364 N CYS A 27 -1.758 -4.451 0.030 1.00 0.00 N ATOM 365 CA CYS A 27 -2.304 -5.840 0.026 1.00 0.00 C ATOM 366 C CYS A 27 -3.739 -5.851 0.561 1.00 0.00 C ATOM 367 O CYS A 27 -4.011 -5.315 1.616 1.00 0.00 O ATOM 368 CB CYS A 27 -1.383 -6.632 0.956 1.00 0.00 C ATOM 369 SG CYS A 27 -0.183 -7.560 -0.029 1.00 0.00 S ATOM 0 H CYS A 27 -1.564 -4.061 0.952 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.336 -6.264 -0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.865 -5.955 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.970 -7.314 1.571 1.00 0.00 H new ATOM 0 HG CYS A 27 0.601 -8.231 0.762 1.00 0.00 H new ATOM 375 N PRO A 28 -4.615 -6.471 -0.187 1.00 0.00 N ATOM 376 CA PRO A 28 -6.037 -6.554 0.223 1.00 0.00 C ATOM 377 C PRO A 28 -6.187 -7.536 1.388 1.00 0.00 C ATOM 378 O PRO A 28 -5.377 -8.425 1.568 1.00 0.00 O ATOM 379 CB PRO A 28 -6.742 -7.074 -1.027 1.00 0.00 C ATOM 380 CG PRO A 28 -5.686 -7.804 -1.792 1.00 0.00 C ATOM 381 CD PRO A 28 -4.368 -7.149 -1.465 1.00 0.00 C ATOM 0 HA PRO A 28 -6.447 -5.604 0.566 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.569 -7.735 -0.767 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.160 -6.256 -1.614 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.671 -8.859 -1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.884 -7.757 -2.863 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.568 -7.884 -1.379 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.070 -6.443 -2.240 1.00 0.00 H new ATOM 389 N PHE A 29 -7.207 -7.383 2.184 1.00 0.00 N ATOM 390 CA PHE A 29 -7.388 -8.310 3.337 1.00 0.00 C ATOM 391 C PHE A 29 -8.875 -8.526 3.635 1.00 0.00 C ATOM 392 O PHE A 29 -9.317 -9.638 3.842 1.00 0.00 O ATOM 393 CB PHE A 29 -6.688 -7.626 4.513 1.00 0.00 C ATOM 394 CG PHE A 29 -7.379 -6.323 4.841 1.00 0.00 C ATOM 395 CD1 PHE A 29 -7.368 -5.266 3.920 1.00 0.00 C ATOM 396 CD2 PHE A 29 -8.024 -6.168 6.074 1.00 0.00 C ATOM 397 CE1 PHE A 29 -8.007 -4.060 4.231 1.00 0.00 C ATOM 398 CE2 PHE A 29 -8.661 -4.961 6.384 1.00 0.00 C ATOM 399 CZ PHE A 29 -8.653 -3.907 5.464 1.00 0.00 C ATOM 0 H PHE A 29 -7.920 -6.660 2.088 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.971 -9.297 3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -6.698 -8.282 5.384 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.643 -7.440 4.266 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.867 -5.382 2.971 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.030 -6.980 6.786 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -8.002 -3.247 3.520 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -9.159 -4.843 7.335 1.00 0.00 H new ATOM 0 HZ PHE A 29 -9.145 -2.976 5.705 1.00 0.00 H new