USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.224 (180deg=-0.224) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00374 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -142:sc= 1.19 (180deg=-0.811) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.312 8.074 0.110 1.00 0.00 N ATOM 2 CA GLY A 1 4.892 9.072 -0.849 1.00 0.00 C ATOM 3 C GLY A 1 4.725 8.519 -2.253 1.00 0.00 C ATOM 4 O GLY A 1 3.861 8.974 -2.998 1.00 0.00 O ATOM 0 H2 GLY A 1 5.408 8.513 1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.947 9.506 -0.522 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.624 9.879 -0.868 1.00 0.00 H new ATOM 8 N THR A 2 5.548 7.546 -2.629 1.00 0.00 N ATOM 9 CA THR A 2 5.462 6.967 -3.967 1.00 0.00 C ATOM 10 C THR A 2 4.662 5.668 -3.945 1.00 0.00 C ATOM 11 O THR A 2 5.103 4.687 -3.367 1.00 0.00 O ATOM 12 CB THR A 2 6.866 6.699 -4.536 1.00 0.00 C ATOM 13 OG1 THR A 2 7.672 7.877 -4.399 1.00 0.00 O ATOM 14 CG2 THR A 2 6.795 6.299 -6.004 1.00 0.00 C ATOM 0 H THR A 2 6.274 7.145 -2.035 1.00 0.00 H new ATOM 0 HA THR A 2 4.951 7.686 -4.608 1.00 0.00 H new ATOM 0 HB THR A 2 7.312 5.876 -3.977 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.567 7.705 -4.760 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.801 6.116 -6.380 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.199 5.392 -6.106 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.334 7.103 -6.578 1.00 0.00 H new ATOM 22 N PRO A 3 3.475 5.642 -4.578 1.00 0.00 N ATOM 23 CA PRO A 3 2.616 4.452 -4.621 1.00 0.00 C ATOM 24 C PRO A 3 3.376 3.198 -5.048 1.00 0.00 C ATOM 25 O PRO A 3 4.144 3.222 -6.007 1.00 0.00 O ATOM 26 CB PRO A 3 1.536 4.810 -5.654 1.00 0.00 C ATOM 27 CG PRO A 3 2.009 6.065 -6.312 1.00 0.00 C ATOM 28 CD PRO A 3 2.873 6.763 -5.305 1.00 0.00 C ATOM 0 HA PRO A 3 2.211 4.215 -3.637 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.410 4.009 -6.383 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.569 4.960 -5.174 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.571 5.842 -7.219 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.167 6.693 -6.605 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.627 7.390 -5.781 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.291 7.408 -4.647 1.00 0.00 H new ATOM 36 N CYS A 4 3.157 2.108 -4.321 1.00 0.00 N ATOM 37 CA CYS A 4 3.827 0.841 -4.602 1.00 0.00 C ATOM 38 C CYS A 4 3.130 0.088 -5.731 1.00 0.00 C ATOM 39 O CYS A 4 3.289 -1.122 -5.874 1.00 0.00 O ATOM 40 CB CYS A 4 3.863 -0.018 -3.335 1.00 0.00 C ATOM 41 SG CYS A 4 4.536 0.855 -1.882 1.00 0.00 S ATOM 0 H CYS A 4 2.517 2.076 -3.528 1.00 0.00 H new ATOM 0 HA CYS A 4 4.847 1.055 -4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.853 -0.359 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.464 -0.907 -3.525 1.00 0.00 H new ATOM 46 N GLY A 5 2.374 0.825 -6.535 1.00 0.00 N ATOM 47 CA GLY A 5 1.665 0.239 -7.655 1.00 0.00 C ATOM 48 C GLY A 5 0.627 -0.782 -7.237 1.00 0.00 C ATOM 49 O GLY A 5 0.324 -1.699 -7.994 1.00 0.00 O ATOM 0 H GLY A 5 2.239 1.830 -6.428 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.177 1.032 -8.223 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.384 -0.236 -8.323 1.00 0.00 H new ATOM 53 N GLU A 6 0.075 -0.615 -6.040 1.00 0.00 N ATOM 54 CA GLU A 6 -0.941 -1.530 -5.536 1.00 0.00 C ATOM 55 C GLU A 6 -1.726 -0.887 -4.396 1.00 0.00 C ATOM 56 O GLU A 6 -1.227 -0.003 -3.687 1.00 0.00 O ATOM 57 CB GLU A 6 -0.315 -2.858 -5.082 1.00 0.00 C ATOM 58 CG GLU A 6 -1.340 -3.893 -4.633 1.00 0.00 C ATOM 59 CD GLU A 6 -2.455 -4.097 -5.650 1.00 0.00 C ATOM 60 OE1 GLU A 6 -2.196 -4.708 -6.704 1.00 0.00 O ATOM 61 OE2 GLU A 6 -3.585 -3.612 -5.399 1.00 0.00 O ATOM 0 H GLU A 6 0.314 0.144 -5.402 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.632 -1.747 -6.351 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.272 -3.272 -5.901 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.376 -2.663 -4.262 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.837 -4.844 -4.456 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.773 -3.580 -3.683 1.00 0.00 H new ATOM 68 N SER A 7 -2.955 -1.333 -4.242 1.00 0.00 N ATOM 69 CA SER A 7 -3.842 -0.834 -3.219 1.00 0.00 C ATOM 70 C SER A 7 -3.977 -1.828 -2.070 1.00 0.00 C ATOM 71 O SER A 7 -3.394 -2.909 -2.089 1.00 0.00 O ATOM 72 CB SER A 7 -5.214 -0.549 -3.830 1.00 0.00 C ATOM 73 OG SER A 7 -5.690 -1.659 -4.580 1.00 0.00 O ATOM 0 H SER A 7 -3.367 -2.058 -4.829 1.00 0.00 H new ATOM 0 HA SER A 7 -3.420 0.087 -2.816 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.924 -0.312 -3.038 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.152 0.328 -4.475 1.00 0.00 H new ATOM 0 HG SER A 7 -6.569 -1.446 -4.956 1.00 0.00 H new ATOM 79 N CYS A 8 -4.763 -1.452 -1.080 1.00 0.00 N ATOM 80 CA CYS A 8 -5.006 -2.296 0.075 1.00 0.00 C ATOM 81 C CYS A 8 -6.381 -1.996 0.653 1.00 0.00 C ATOM 82 O CYS A 8 -6.538 -1.750 1.848 1.00 0.00 O ATOM 83 CB CYS A 8 -3.913 -2.114 1.131 1.00 0.00 C ATOM 84 SG CYS A 8 -3.635 -0.396 1.667 1.00 0.00 S ATOM 0 H CYS A 8 -5.250 -0.556 -1.053 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.980 -3.338 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.170 -2.714 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.978 -2.511 0.736 1.00 0.00 H new ATOM 89 N VAL A 9 -7.378 -2.005 -0.223 1.00 0.00 N ATOM 90 CA VAL A 9 -8.754 -1.727 0.164 1.00 0.00 C ATOM 91 C VAL A 9 -9.302 -2.831 1.058 1.00 0.00 C ATOM 92 O VAL A 9 -9.991 -2.574 2.042 1.00 0.00 O ATOM 93 CB VAL A 9 -9.664 -1.590 -1.071 1.00 0.00 C ATOM 94 CG1 VAL A 9 -11.040 -1.072 -0.679 1.00 0.00 C ATOM 95 CG2 VAL A 9 -9.027 -0.695 -2.123 1.00 0.00 C ATOM 0 H VAL A 9 -7.256 -2.204 -1.216 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.747 -0.785 0.712 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.788 -2.582 -1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.663 -0.984 -1.569 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.504 -1.766 0.022 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.940 -0.094 -0.208 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.691 -0.616 -2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.858 0.296 -1.703 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.075 -1.123 -2.437 1.00 0.00 H new ATOM 105 N TYR A 10 -8.997 -4.062 0.687 1.00 0.00 N ATOM 106 CA TYR A 10 -9.459 -5.229 1.430 1.00 0.00 C ATOM 107 C TYR A 10 -8.419 -5.703 2.438 1.00 0.00 C ATOM 108 O TYR A 10 -8.733 -5.947 3.601 1.00 0.00 O ATOM 109 CB TYR A 10 -9.802 -6.374 0.472 1.00 0.00 C ATOM 110 CG TYR A 10 -11.047 -6.140 -0.362 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.140 -5.059 -1.231 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.131 -7.004 -0.276 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.275 -4.847 -1.989 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.270 -6.799 -1.032 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.337 -5.719 -1.886 1.00 0.00 C ATOM 116 OH TYR A 10 -14.468 -5.511 -2.638 1.00 0.00 O ATOM 0 H TYR A 10 -8.428 -4.284 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.354 -4.931 1.976 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.957 -6.538 -0.197 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.933 -7.289 1.050 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.310 -4.373 -1.315 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.083 -7.851 0.393 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.330 -4.002 -2.659 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.103 -7.482 -0.954 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.121 -6.216 -2.448 1.00 0.00 H new ATOM 126 N ILE A 11 -7.181 -5.843 1.983 1.00 0.00 N ATOM 127 CA ILE A 11 -6.096 -6.302 2.843 1.00 0.00 C ATOM 128 C ILE A 11 -4.851 -5.451 2.640 1.00 0.00 C ATOM 129 O ILE A 11 -4.557 -5.037 1.520 1.00 0.00 O ATOM 130 CB ILE A 11 -5.742 -7.786 2.585 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.489 -8.029 1.092 1.00 0.00 C ATOM 132 CG2 ILE A 11 -6.847 -8.698 3.103 1.00 0.00 C ATOM 133 CD1 ILE A 11 -5.032 -9.438 0.770 1.00 0.00 C ATOM 0 H ILE A 11 -6.902 -5.645 1.022 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.446 -6.204 3.871 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.826 -8.021 3.127 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.404 -7.819 0.539 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.736 -7.324 0.741 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.580 -9.737 2.913 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.972 -8.546 4.175 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.781 -8.464 2.592 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.874 -9.533 -0.304 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.099 -9.647 1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.794 -10.149 1.089 1.00 0.00 H new ATOM 145 N PRO A 12 -4.108 -5.175 3.723 1.00 0.00 N ATOM 146 CA PRO A 12 -2.889 -4.368 3.668 1.00 0.00 C ATOM 147 C PRO A 12 -1.757 -5.072 2.932 1.00 0.00 C ATOM 148 O PRO A 12 -1.695 -6.303 2.887 1.00 0.00 O ATOM 149 CB PRO A 12 -2.504 -4.146 5.132 1.00 0.00 C ATOM 150 CG PRO A 12 -3.663 -4.632 5.941 1.00 0.00 C ATOM 151 CD PRO A 12 -4.394 -5.631 5.089 1.00 0.00 C ATOM 0 HA PRO A 12 -3.062 -3.440 3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.596 -4.693 5.384 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.306 -3.092 5.328 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.322 -5.091 6.869 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.318 -3.805 6.216 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.034 -6.646 5.259 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.464 -5.633 5.298 1.00 0.00 H new ATOM 159 N CYS A 13 -0.864 -4.281 2.360 1.00 0.00 N ATOM 160 CA CYS A 13 0.274 -4.812 1.625 1.00 0.00 C ATOM 161 C CYS A 13 1.241 -5.527 2.561 1.00 0.00 C ATOM 162 O CYS A 13 1.765 -4.931 3.503 1.00 0.00 O ATOM 163 CB CYS A 13 0.997 -3.687 0.880 1.00 0.00 C ATOM 164 SG CYS A 13 0.045 -2.990 -0.508 1.00 0.00 S ATOM 0 H CYS A 13 -0.905 -3.262 2.391 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.098 -5.535 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.230 -2.889 1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.947 -4.066 0.502 1.00 0.00 H new ATOM 169 N ILE A 14 1.466 -6.810 2.294 1.00 0.00 N ATOM 170 CA ILE A 14 2.363 -7.626 3.105 1.00 0.00 C ATOM 171 C ILE A 14 3.784 -7.071 3.064 1.00 0.00 C ATOM 172 O ILE A 14 4.473 -7.017 4.082 1.00 0.00 O ATOM 173 CB ILE A 14 2.369 -9.096 2.623 1.00 0.00 C ATOM 174 CG1 ILE A 14 0.945 -9.666 2.619 1.00 0.00 C ATOM 175 CG2 ILE A 14 3.283 -9.948 3.495 1.00 0.00 C ATOM 176 CD1 ILE A 14 0.271 -9.644 3.976 1.00 0.00 C ATOM 0 H ILE A 14 1.036 -7.310 1.516 1.00 0.00 H new ATOM 0 HA ILE A 14 1.996 -7.595 4.131 1.00 0.00 H new ATOM 0 HB ILE A 14 2.754 -9.118 1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.339 -9.098 1.914 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.976 -10.693 2.256 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.271 -10.978 3.137 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.300 -9.558 3.446 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.933 -9.918 4.527 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.732 -10.063 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.853 -10.237 4.681 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.206 -8.616 4.333 1.00 0.00 H new ATOM 188 N SER A 15 4.215 -6.651 1.881 1.00 0.00 N ATOM 189 CA SER A 15 5.551 -6.096 1.701 1.00 0.00 C ATOM 190 C SER A 15 5.641 -4.657 2.223 1.00 0.00 C ATOM 191 O SER A 15 6.527 -3.902 1.828 1.00 0.00 O ATOM 192 CB SER A 15 5.919 -6.138 0.219 1.00 0.00 C ATOM 193 OG SER A 15 5.608 -7.403 -0.341 1.00 0.00 O ATOM 0 H SER A 15 3.656 -6.684 1.028 1.00 0.00 H new ATOM 0 HA SER A 15 6.253 -6.699 2.277 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.381 -5.356 -0.316 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.983 -5.933 0.098 1.00 0.00 H new ATOM 0 HG SER A 15 5.850 -7.409 -1.291 1.00 0.00 H new ATOM 199 N GLY A 16 4.734 -4.290 3.124 1.00 0.00 N ATOM 200 CA GLY A 16 4.730 -2.953 3.696 1.00 0.00 C ATOM 201 C GLY A 16 6.027 -2.613 4.405 1.00 0.00 C ATOM 202 O GLY A 16 6.354 -1.444 4.596 1.00 0.00 O ATOM 0 H GLY A 16 3.995 -4.901 3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.552 -2.225 2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.903 -2.867 4.400 1.00 0.00 H new ATOM 206 N VAL A 17 6.766 -3.646 4.787 1.00 0.00 N ATOM 207 CA VAL A 17 8.039 -3.483 5.479 1.00 0.00 C ATOM 208 C VAL A 17 9.051 -2.710 4.629 1.00 0.00 C ATOM 209 O VAL A 17 9.996 -2.124 5.152 1.00 0.00 O ATOM 210 CB VAL A 17 8.624 -4.858 5.891 1.00 0.00 C ATOM 211 CG1 VAL A 17 8.963 -5.700 4.669 1.00 0.00 C ATOM 212 CG2 VAL A 17 9.841 -4.690 6.790 1.00 0.00 C ATOM 0 H VAL A 17 6.502 -4.618 4.627 1.00 0.00 H new ATOM 0 HA VAL A 17 7.844 -2.901 6.380 1.00 0.00 H new ATOM 0 HB VAL A 17 7.858 -5.386 6.459 1.00 0.00 H new ATOM 0 HG11 VAL A 17 9.371 -6.659 4.989 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.061 -5.868 4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.700 -5.177 4.060 1.00 0.00 H new ATOM 0 HG21 VAL A 17 10.230 -5.671 7.063 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.611 -4.129 6.259 1.00 0.00 H new ATOM 0 HG23 VAL A 17 9.555 -4.149 7.692 1.00 0.00 H new ATOM 222 N ILE A 18 8.845 -2.704 3.320 1.00 0.00 N ATOM 223 CA ILE A 18 9.753 -1.993 2.418 1.00 0.00 C ATOM 224 C ILE A 18 9.458 -0.492 2.391 1.00 0.00 C ATOM 225 O ILE A 18 10.133 0.268 1.697 1.00 0.00 O ATOM 226 CB ILE A 18 9.711 -2.547 0.974 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.389 -2.194 0.286 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.928 -4.055 0.981 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.317 -2.633 -1.162 1.00 0.00 C ATOM 0 H ILE A 18 8.068 -3.176 2.858 1.00 0.00 H new ATOM 0 HA ILE A 18 10.754 -2.157 2.817 1.00 0.00 H new ATOM 0 HB ILE A 18 10.517 -2.081 0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.569 -2.655 0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.240 -1.115 0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.896 -4.432 -0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.899 -4.281 1.421 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.144 -4.533 1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.352 -2.348 -1.581 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.115 -2.152 -1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.433 -3.715 -1.220 1.00 0.00 H new ATOM 241 N GLY A 19 8.455 -0.069 3.148 1.00 0.00 N ATOM 242 CA GLY A 19 8.105 1.337 3.191 1.00 0.00 C ATOM 243 C GLY A 19 6.662 1.577 2.820 1.00 0.00 C ATOM 244 O GLY A 19 6.092 2.623 3.136 1.00 0.00 O ATOM 0 H GLY A 19 7.878 -0.673 3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.290 1.725 4.193 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.751 1.891 2.510 1.00 0.00 H new ATOM 248 N CYS A 20 6.072 0.608 2.139 1.00 0.00 N ATOM 249 CA CYS A 20 4.683 0.710 1.712 1.00 0.00 C ATOM 250 C CYS A 20 3.742 0.790 2.908 1.00 0.00 C ATOM 251 O CYS A 20 3.737 -0.077 3.777 1.00 0.00 O ATOM 252 CB CYS A 20 4.295 -0.476 0.832 1.00 0.00 C ATOM 253 SG CYS A 20 5.271 -0.620 -0.698 1.00 0.00 S ATOM 0 H CYS A 20 6.533 -0.261 1.869 1.00 0.00 H new ATOM 0 HA CYS A 20 4.588 1.628 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.407 -1.394 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.240 -0.390 0.570 1.00 0.00 H new ATOM 258 N SER A 21 2.948 1.837 2.927 1.00 0.00 N ATOM 259 CA SER A 21 1.987 2.068 3.984 1.00 0.00 C ATOM 260 C SER A 21 0.623 2.342 3.374 1.00 0.00 C ATOM 261 O SER A 21 0.525 2.989 2.328 1.00 0.00 O ATOM 262 CB SER A 21 2.424 3.256 4.841 1.00 0.00 C ATOM 263 OG SER A 21 3.754 3.089 5.301 1.00 0.00 O ATOM 0 H SER A 21 2.950 2.557 2.205 1.00 0.00 H new ATOM 0 HA SER A 21 1.929 1.183 4.618 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.349 4.175 4.260 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.752 3.362 5.692 1.00 0.00 H new ATOM 0 HG SER A 21 4.011 3.862 5.845 1.00 0.00 H new ATOM 269 N CYS A 22 -0.422 1.837 4.006 1.00 0.00 N ATOM 270 CA CYS A 22 -1.766 2.029 3.496 1.00 0.00 C ATOM 271 C CYS A 22 -2.244 3.459 3.678 1.00 0.00 C ATOM 272 O CYS A 22 -2.420 3.940 4.796 1.00 0.00 O ATOM 273 CB CYS A 22 -2.740 1.058 4.158 1.00 0.00 C ATOM 274 SG CYS A 22 -2.684 -0.615 3.450 1.00 0.00 S ATOM 0 H CYS A 22 -0.366 1.294 4.868 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.735 1.824 2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.517 1.001 5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.753 1.450 4.065 1.00 0.00 H new ATOM 279 N THR A 23 -2.470 4.118 2.559 1.00 0.00 N ATOM 280 CA THR A 23 -2.954 5.479 2.538 1.00 0.00 C ATOM 281 C THR A 23 -4.229 5.526 1.707 1.00 0.00 C ATOM 282 O THR A 23 -4.191 5.363 0.488 1.00 0.00 O ATOM 283 CB THR A 23 -1.904 6.433 1.940 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.630 6.190 2.551 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.303 7.887 2.152 1.00 0.00 C ATOM 0 H THR A 23 -2.321 3.718 1.632 1.00 0.00 H new ATOM 0 HA THR A 23 -3.154 5.803 3.559 1.00 0.00 H new ATOM 0 HB THR A 23 -1.842 6.247 0.868 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.038 6.797 2.168 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.544 8.539 1.720 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.261 8.076 1.668 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.390 8.089 3.220 1.00 0.00 H new ATOM 293 N ASP A 24 -5.351 5.713 2.391 1.00 0.00 N ATOM 294 CA ASP A 24 -6.671 5.758 1.763 1.00 0.00 C ATOM 295 C ASP A 24 -6.880 4.595 0.788 1.00 0.00 C ATOM 296 O ASP A 24 -7.185 4.792 -0.391 1.00 0.00 O ATOM 297 CB ASP A 24 -6.924 7.090 1.054 1.00 0.00 C ATOM 298 CG ASP A 24 -8.390 7.257 0.700 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.224 6.489 1.241 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.716 8.134 -0.119 1.00 0.00 O ATOM 0 H ASP A 24 -5.374 5.839 3.403 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.396 5.661 2.572 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.607 7.912 1.696 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.321 7.142 0.148 1.00 0.00 H new ATOM 305 N LYS A 25 -6.735 3.382 1.312 1.00 0.00 N ATOM 306 CA LYS A 25 -6.929 2.142 0.547 1.00 0.00 C ATOM 307 C LYS A 25 -5.856 1.909 -0.523 1.00 0.00 C ATOM 308 O LYS A 25 -5.997 0.997 -1.330 1.00 0.00 O ATOM 309 CB LYS A 25 -8.308 2.133 -0.129 1.00 0.00 C ATOM 310 CG LYS A 25 -9.456 2.514 0.793 1.00 0.00 C ATOM 311 CD LYS A 25 -10.737 2.799 0.015 1.00 0.00 C ATOM 312 CE LYS A 25 -10.507 3.744 -1.164 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.913 5.049 -0.758 1.00 0.00 N ATOM 0 H LYS A 25 -6.478 3.224 2.286 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.851 1.334 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.291 2.822 -0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.496 1.138 -0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.634 1.707 1.504 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.179 3.394 1.373 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.152 1.860 -0.352 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.477 3.234 0.687 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.849 3.261 -1.887 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.456 3.925 -1.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.333 5.813 -1.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.106 5.220 0.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.885 5.026 -0.915 1.00 0.00 H new ATOM 327 N VAL A 26 -4.797 2.709 -0.546 1.00 0.00 N ATOM 328 CA VAL A 26 -3.739 2.530 -1.546 1.00 0.00 C ATOM 329 C VAL A 26 -2.371 2.501 -0.868 1.00 0.00 C ATOM 330 O VAL A 26 -2.095 3.321 0.000 1.00 0.00 O ATOM 331 CB VAL A 26 -3.762 3.646 -2.617 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.699 3.403 -3.679 1.00 0.00 C ATOM 333 CG2 VAL A 26 -5.137 3.758 -3.259 1.00 0.00 C ATOM 0 H VAL A 26 -4.644 3.479 0.105 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.923 1.579 -2.046 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.540 4.589 -2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.736 4.201 -4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.715 3.387 -3.211 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.884 2.446 -4.167 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.125 4.550 -4.008 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.394 2.812 -3.735 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.878 3.993 -2.494 1.00 0.00 H new ATOM 343 N CYS A 27 -1.520 1.554 -1.244 1.00 0.00 N ATOM 344 CA CYS A 27 -0.200 1.452 -0.629 1.00 0.00 C ATOM 345 C CYS A 27 0.798 2.439 -1.231 1.00 0.00 C ATOM 346 O CYS A 27 1.116 2.375 -2.422 1.00 0.00 O ATOM 347 CB CYS A 27 0.337 0.024 -0.750 1.00 0.00 C ATOM 348 SG CYS A 27 -0.621 -1.206 0.192 1.00 0.00 S ATOM 0 H CYS A 27 -1.715 0.855 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.318 1.707 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.344 -0.263 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.371 0.005 -0.407 1.00 0.00 H new ATOM 353 N TYR A 28 1.320 3.326 -0.391 1.00 0.00 N ATOM 354 CA TYR A 28 2.318 4.299 -0.817 1.00 0.00 C ATOM 355 C TYR A 28 3.628 4.019 -0.107 1.00 0.00 C ATOM 356 O TYR A 28 3.644 3.665 1.064 1.00 0.00 O ATOM 357 CB TYR A 28 1.904 5.740 -0.509 1.00 0.00 C ATOM 358 CG TYR A 28 0.754 6.270 -1.336 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.547 5.843 -1.118 1.00 0.00 C ATOM 360 CD2 TYR A 28 0.976 7.210 -2.333 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.594 6.337 -1.870 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.065 7.707 -3.091 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.348 7.268 -2.856 1.00 0.00 C ATOM 364 OH TYR A 28 -2.388 7.760 -3.607 1.00 0.00 O ATOM 0 H TYR A 28 1.066 3.391 0.595 1.00 0.00 H new ATOM 0 HA TYR A 28 2.420 4.199 -1.898 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.634 5.806 0.545 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.767 6.389 -0.658 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.744 5.112 -0.348 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.981 7.559 -2.519 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.602 5.995 -1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.126 8.436 -3.864 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.044 8.408 -4.257 1.00 0.00 H new ATOM 374 N LEU A 29 4.716 4.203 -0.810 1.00 0.00 N ATOM 375 CA LEU A 29 6.036 3.994 -0.258 1.00 0.00 C ATOM 376 C LEU A 29 6.625 5.349 0.074 1.00 0.00 C ATOM 377 O LEU A 29 7.297 5.971 -0.753 1.00 0.00 O ATOM 378 CB LEU A 29 6.927 3.232 -1.249 1.00 0.00 C ATOM 379 CG LEU A 29 8.081 2.426 -0.634 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.671 1.479 -1.668 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.167 3.342 -0.090 1.00 0.00 C ATOM 0 H LEU A 29 4.715 4.503 -1.785 1.00 0.00 H new ATOM 0 HA LEU A 29 5.973 3.387 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.299 2.550 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.346 3.949 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 29 7.678 1.846 0.197 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.488 0.914 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.900 0.790 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.049 2.053 -2.514 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.969 2.741 0.338 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.565 3.955 -0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.746 3.988 0.681 1.00 0.00 H new ATOM 393 N ASN A 30 6.322 5.809 1.280 1.00 0.00 N ATOM 394 CA ASN A 30 6.781 7.108 1.768 1.00 0.00 C ATOM 395 C ASN A 30 6.442 8.222 0.784 1.00 0.00 C ATOM 396 O ASN A 30 7.185 9.190 0.639 1.00 0.00 O ATOM 397 CB ASN A 30 8.288 7.078 2.030 1.00 0.00 C ATOM 398 CG ASN A 30 8.655 6.185 3.201 1.00 0.00 C ATOM 399 OD1 ASN A 30 9.374 5.105 2.925 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 8.288 6.455 4.341 1.00 0.00 N flip ATOM 0 H ASN A 30 5.751 5.294 1.950 1.00 0.00 H new ATOM 0 HA ASN A 30 6.261 7.314 2.704 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.803 6.728 1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.640 8.091 2.225 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.736 7.295 4.514 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.535 5.839 5.116 1.00 0.00 H new TER 407 ASN A 30