USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 174 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -3.26 X(o=-3.3,f=-3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -139:sc= -0.0522 (180deg=-0.948) USER MOD Single : A 14 ASN : amide:sc= -1.6! C(o=-1.6!,f=-5.7!) USER MOD Single : A 16 ASN : amide:sc= -4.84! C(o=-4.8!,f=-4.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00379 USER MOD Single : A 25 ASN : amide:sc= -13.9! C(o=-14!,f=-17!) USER MOD Single : A 27 ASN :FLIP amide:sc= -3.07! C(o=-5!,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.806 7.399 0.551 1.00 0.00 N ATOM 2 CA VAL A 1 11.669 7.123 -0.607 1.00 0.00 C ATOM 3 C VAL A 1 11.977 5.635 -0.573 1.00 0.00 C ATOM 4 O VAL A 1 11.561 4.860 -1.437 1.00 0.00 O ATOM 5 CB VAL A 1 12.993 7.927 -0.831 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.845 8.081 0.481 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.804 7.377 -2.019 1.00 0.00 C ATOM 0 H1 VAL A 1 10.566 8.411 0.572 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.934 6.838 0.475 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.307 7.144 1.426 1.00 0.00 H new ATOM 0 HA VAL A 1 11.082 7.476 -1.455 1.00 0.00 H new ATOM 0 HB VAL A 1 12.701 8.942 -1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.750 8.647 0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 1 13.260 8.608 1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 1 14.116 7.094 0.857 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.715 7.963 -2.140 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.065 6.336 -1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.207 7.443 -2.929 1.00 0.00 H new ATOM 18 N GLY A 2 12.661 5.201 0.485 1.00 0.00 N ATOM 19 CA GLY A 2 12.604 3.774 0.832 1.00 0.00 C ATOM 20 C GLY A 2 11.242 3.371 1.320 1.00 0.00 C ATOM 21 O GLY A 2 11.121 3.039 2.469 1.00 0.00 O ATOM 0 H GLY A 2 13.237 5.782 1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.868 3.177 -0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.344 3.558 1.602 1.00 0.00 H new ATOM 25 N CYS A 3 10.201 3.515 0.500 1.00 0.00 N ATOM 26 CA CYS A 3 8.877 2.923 0.821 1.00 0.00 C ATOM 27 C CYS A 3 8.671 1.626 0.035 1.00 0.00 C ATOM 28 O CYS A 3 9.244 1.522 -1.021 1.00 0.00 O ATOM 29 CB CYS A 3 7.800 3.951 0.376 1.00 0.00 C ATOM 30 SG CYS A 3 6.046 3.588 0.674 1.00 0.00 S ATOM 0 H CYS A 3 10.234 4.026 -0.382 1.00 0.00 H new ATOM 0 HA CYS A 3 8.810 2.700 1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.027 4.897 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.924 4.112 -0.695 1.00 0.00 H new ATOM 35 N GLU A 4 7.897 0.659 0.549 1.00 0.00 N ATOM 36 CA GLU A 4 7.738 -0.685 -0.004 1.00 0.00 C ATOM 37 C GLU A 4 6.974 -1.663 0.926 1.00 0.00 C ATOM 38 O GLU A 4 6.059 -2.316 0.479 1.00 0.00 O ATOM 39 CB GLU A 4 9.102 -1.236 -0.555 1.00 0.00 C ATOM 40 CG GLU A 4 9.608 -0.415 -1.776 1.00 0.00 C ATOM 41 CD GLU A 4 11.009 -0.843 -2.071 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.220 -1.832 -2.739 1.00 0.00 O ATOM 43 OE2 GLU A 4 11.961 -0.131 -1.594 1.00 0.00 O ATOM 0 H GLU A 4 7.345 0.802 1.395 1.00 0.00 H new ATOM 0 HA GLU A 4 7.074 -0.600 -0.864 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.851 -1.209 0.236 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.982 -2.280 -0.844 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.967 -0.585 -2.641 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.573 0.652 -1.558 1.00 0.00 H new ATOM 50 N GLU A 5 7.330 -1.720 2.213 1.00 0.00 N ATOM 51 CA GLU A 5 6.547 -2.491 3.191 1.00 0.00 C ATOM 52 C GLU A 5 5.195 -1.795 3.332 1.00 0.00 C ATOM 53 O GLU A 5 4.115 -2.421 3.408 1.00 0.00 O ATOM 54 CB GLU A 5 7.392 -2.796 4.443 1.00 0.00 C ATOM 55 CG GLU A 5 8.668 -3.737 4.272 1.00 0.00 C ATOM 56 CD GLU A 5 9.364 -4.197 5.561 1.00 0.00 C ATOM 57 OE1 GLU A 5 10.199 -3.440 6.033 1.00 0.00 O ATOM 58 OE2 GLU A 5 8.965 -5.266 6.085 1.00 0.00 O ATOM 0 H GLU A 5 8.146 -1.248 2.602 1.00 0.00 H new ATOM 0 HA GLU A 5 6.294 -3.505 2.880 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.730 -1.846 4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.737 -3.252 5.185 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.365 -4.623 3.714 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.400 -3.210 3.660 1.00 0.00 H new ATOM 65 N CYS A 6 5.242 -0.404 3.429 1.00 0.00 N ATOM 66 CA CYS A 6 4.080 0.344 3.775 1.00 0.00 C ATOM 67 C CYS A 6 2.788 0.002 3.015 1.00 0.00 C ATOM 68 O CYS A 6 1.821 0.022 3.752 1.00 0.00 O ATOM 69 CB CYS A 6 4.264 1.894 3.774 1.00 0.00 C ATOM 70 SG CYS A 6 2.637 2.717 4.030 1.00 0.00 S ATOM 0 H CYS A 6 6.078 0.156 3.266 1.00 0.00 H new ATOM 0 HA CYS A 6 3.950 0.002 4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.958 2.187 4.562 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.700 2.217 2.829 1.00 0.00 H new ATOM 75 N PRO A 7 2.665 -0.109 1.624 1.00 0.00 N ATOM 76 CA PRO A 7 1.411 -0.503 1.061 1.00 0.00 C ATOM 77 C PRO A 7 1.105 -1.916 1.402 1.00 0.00 C ATOM 78 O PRO A 7 -0.056 -2.249 1.458 1.00 0.00 O ATOM 79 CB PRO A 7 1.629 -0.404 -0.484 1.00 0.00 C ATOM 80 CG PRO A 7 3.125 -0.665 -0.549 1.00 0.00 C ATOM 81 CD PRO A 7 3.722 0.173 0.635 1.00 0.00 C ATOM 0 HA PRO A 7 0.593 0.115 1.430 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.051 -1.145 -1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.357 0.573 -0.883 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.348 -1.726 -0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.541 -0.352 -1.506 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.706 -0.174 0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.818 1.234 0.402 1.00 0.00 H new ATOM 89 N MET A 8 2.092 -2.808 1.673 1.00 0.00 N ATOM 90 CA MET A 8 1.792 -4.191 2.141 1.00 0.00 C ATOM 91 C MET A 8 0.639 -4.216 3.138 1.00 0.00 C ATOM 92 O MET A 8 -0.310 -4.843 2.719 1.00 0.00 O ATOM 93 CB MET A 8 3.002 -4.861 2.870 1.00 0.00 C ATOM 94 CG MET A 8 2.870 -6.347 3.379 1.00 0.00 C ATOM 95 SD MET A 8 2.203 -7.459 2.167 1.00 0.00 S ATOM 96 CE MET A 8 1.793 -8.960 3.139 1.00 0.00 C ATOM 0 H MET A 8 3.087 -2.602 1.579 1.00 0.00 H new ATOM 0 HA MET A 8 1.545 -4.736 1.230 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.855 -4.821 2.193 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.250 -4.241 3.731 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.853 -6.705 3.686 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.234 -6.364 4.264 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.370 -9.717 2.479 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.698 -9.350 3.605 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.067 -8.706 3.912 1.00 0.00 H new ATOM 106 N HIS A 9 0.641 -3.564 4.337 1.00 0.00 N ATOM 107 CA HIS A 9 -0.330 -3.762 5.389 1.00 0.00 C ATOM 108 C HIS A 9 -1.740 -3.676 4.966 1.00 0.00 C ATOM 109 O HIS A 9 -2.608 -4.412 5.404 1.00 0.00 O ATOM 110 CB HIS A 9 -0.158 -2.749 6.545 1.00 0.00 C ATOM 111 CG HIS A 9 -1.204 -1.643 6.508 1.00 0.00 C ATOM 112 ND1 HIS A 9 -1.088 -0.633 5.658 1.00 0.00 N ATOM 113 CD2 HIS A 9 -2.311 -1.480 7.289 1.00 0.00 C ATOM 114 CE1 HIS A 9 -2.114 0.168 5.821 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.845 -0.253 6.733 1.00 0.00 N ATOM 0 H HIS A 9 1.350 -2.872 4.578 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.122 -4.783 5.710 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.223 -3.275 7.498 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.837 -2.307 6.492 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.685 -2.094 8.096 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.297 1.064 5.246 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.702 0.202 7.047 1.00 0.00 H new ATOM 123 N CYS A 10 -2.074 -2.700 4.075 1.00 0.00 N ATOM 124 CA CYS A 10 -3.424 -2.557 3.531 1.00 0.00 C ATOM 125 C CYS A 10 -4.123 -3.795 3.281 1.00 0.00 C ATOM 126 O CYS A 10 -5.328 -3.807 3.449 1.00 0.00 O ATOM 127 CB CYS A 10 -3.459 -1.748 2.236 1.00 0.00 C ATOM 128 SG CYS A 10 -2.857 -0.102 2.550 1.00 0.00 S ATOM 0 H CYS A 10 -1.412 -2.006 3.727 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.939 -2.030 4.334 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.847 -2.232 1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.477 -1.707 1.847 1.00 0.00 H new ATOM 133 N LYS A 11 -3.438 -4.887 2.764 1.00 0.00 N ATOM 134 CA LYS A 11 -4.182 -6.138 2.504 1.00 0.00 C ATOM 135 C LYS A 11 -4.716 -6.834 3.716 1.00 0.00 C ATOM 136 O LYS A 11 -4.147 -7.803 4.153 1.00 0.00 O ATOM 137 CB LYS A 11 -3.384 -7.166 1.554 1.00 0.00 C ATOM 138 CG LYS A 11 -3.454 -6.594 0.083 1.00 0.00 C ATOM 139 CD LYS A 11 -2.608 -7.379 -0.890 1.00 0.00 C ATOM 140 CE LYS A 11 -2.648 -7.075 -2.404 1.00 0.00 C ATOM 141 NZ LYS A 11 -1.783 -8.108 -3.113 1.00 0.00 N ATOM 0 H LYS A 11 -2.443 -4.909 2.540 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.060 -5.786 1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.348 -7.265 1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.830 -8.159 1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.490 -6.601 -0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.126 -5.554 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.571 -7.272 -0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.873 -8.429 -0.768 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.672 -7.117 -2.774 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.279 -6.069 -2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.793 -7.925 -4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.807 -8.045 -2.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.157 -9.060 -2.928 1.00 0.00 H new ATOM 155 N GLY A 12 -5.901 -6.445 4.216 1.00 0.00 N ATOM 156 CA GLY A 12 -6.770 -7.225 5.092 1.00 0.00 C ATOM 157 C GLY A 12 -8.289 -7.162 4.789 1.00 0.00 C ATOM 158 O GLY A 12 -9.126 -7.233 5.651 1.00 0.00 O ATOM 0 H GLY A 12 -6.293 -5.527 4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.455 -8.268 5.045 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.612 -6.890 6.117 1.00 0.00 H new ATOM 162 N LYS A 13 -8.643 -7.084 3.524 1.00 0.00 N ATOM 163 CA LYS A 13 -10.048 -7.006 3.104 1.00 0.00 C ATOM 164 C LYS A 13 -10.129 -6.333 1.787 1.00 0.00 C ATOM 165 O LYS A 13 -10.692 -6.933 0.954 1.00 0.00 O ATOM 166 CB LYS A 13 -10.982 -6.259 4.082 1.00 0.00 C ATOM 167 CG LYS A 13 -10.829 -4.728 4.445 1.00 0.00 C ATOM 168 CD LYS A 13 -11.647 -3.766 3.501 1.00 0.00 C ATOM 169 CE LYS A 13 -11.435 -2.244 3.558 1.00 0.00 C ATOM 170 NZ LYS A 13 -12.383 -1.585 2.558 1.00 0.00 N ATOM 0 H LYS A 13 -7.977 -7.072 2.752 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.395 -8.039 3.069 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.993 -6.382 3.693 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.935 -6.803 5.025 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.153 -4.574 5.474 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.774 -4.457 4.399 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.450 -4.079 2.476 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.704 -3.950 3.693 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.628 -1.872 4.564 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.401 -1.996 3.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.887 -0.815 2.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.702 -2.292 1.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.206 -1.199 3.063 1.00 0.00 H new ATOM 184 N ASN A 14 -9.551 -5.120 1.639 1.00 0.00 N ATOM 185 CA ASN A 14 -9.397 -4.470 0.336 1.00 0.00 C ATOM 186 C ASN A 14 -8.209 -3.621 0.348 1.00 0.00 C ATOM 187 O ASN A 14 -7.898 -3.143 1.427 1.00 0.00 O ATOM 188 CB ASN A 14 -10.671 -3.653 0.036 1.00 0.00 C ATOM 189 CG ASN A 14 -10.521 -2.810 -1.160 1.00 0.00 C ATOM 190 OD1 ASN A 14 -10.084 -1.692 -0.957 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.841 -3.279 -2.388 1.00 0.00 N ATOM 0 H ASN A 14 -9.183 -4.575 2.419 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.266 -5.214 -0.449 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.512 -4.332 -0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.908 -3.024 0.894 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.720 -2.685 -3.208 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.203 -4.227 -2.494 1.00 0.00 H new ATOM 198 N ALA A 15 -7.419 -3.396 -0.814 1.00 0.00 N ATOM 199 CA ALA A 15 -6.253 -2.582 -0.754 1.00 0.00 C ATOM 200 C ALA A 15 -5.313 -2.950 -1.742 1.00 0.00 C ATOM 201 O ALA A 15 -5.752 -3.739 -2.572 1.00 0.00 O ATOM 202 CB ALA A 15 -5.574 -2.826 0.410 1.00 0.00 C ATOM 0 H ALA A 15 -7.623 -3.785 -1.734 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.601 -1.555 -0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.683 -2.200 0.449 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.216 -2.597 1.261 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.282 -3.875 0.448 1.00 0.00 H new ATOM 208 N ASN A 16 -3.903 -2.498 -1.653 1.00 0.00 N ATOM 209 CA ASN A 16 -2.852 -3.002 -2.541 1.00 0.00 C ATOM 210 C ASN A 16 -2.117 -1.798 -3.167 1.00 0.00 C ATOM 211 O ASN A 16 -1.496 -1.089 -2.372 1.00 0.00 O ATOM 212 CB ASN A 16 -3.358 -4.058 -3.551 1.00 0.00 C ATOM 213 CG ASN A 16 -2.274 -4.588 -4.429 1.00 0.00 C ATOM 214 OD1 ASN A 16 -2.511 -4.851 -5.610 1.00 0.00 O ATOM 215 ND2 ASN A 16 -1.028 -4.770 -3.947 1.00 0.00 N ATOM 0 H ASN A 16 -3.575 -1.812 -0.973 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.123 -3.568 -1.960 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.814 -4.885 -3.007 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.138 -3.616 -4.171 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.291 -5.122 -4.558 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.822 -4.555 -2.971 1.00 0.00 H new ATOM 222 N PRO A 17 -2.054 -1.511 -4.619 1.00 0.00 N ATOM 223 CA PRO A 17 -0.936 -1.006 -5.270 1.00 0.00 C ATOM 224 C PRO A 17 -0.132 0.068 -4.728 1.00 0.00 C ATOM 225 O PRO A 17 -0.012 0.194 -3.518 1.00 0.00 O ATOM 226 CB PRO A 17 -1.440 -0.703 -6.689 1.00 0.00 C ATOM 227 CG PRO A 17 -2.238 -1.925 -6.924 1.00 0.00 C ATOM 228 CD PRO A 17 -3.084 -1.808 -5.651 1.00 0.00 C ATOM 0 HA PRO A 17 -0.168 -1.772 -5.163 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.040 0.206 -6.736 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.628 -0.587 -7.407 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.826 -1.890 -7.841 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.638 -2.834 -6.965 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.826 -1.013 -5.726 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.624 -2.730 -5.434 1.00 0.00 H new ATOM 236 N THR A 18 0.642 0.796 -5.656 1.00 0.00 N ATOM 237 CA THR A 18 1.939 1.267 -5.350 1.00 0.00 C ATOM 238 C THR A 18 2.074 1.968 -4.032 1.00 0.00 C ATOM 239 O THR A 18 1.119 2.133 -3.269 1.00 0.00 O ATOM 240 CB THR A 18 2.329 2.326 -6.411 1.00 0.00 C ATOM 241 OG1 THR A 18 2.272 1.768 -7.717 1.00 0.00 O ATOM 242 CG2 THR A 18 3.772 2.817 -6.144 1.00 0.00 C ATOM 0 H THR A 18 0.325 1.029 -6.597 1.00 0.00 H new ATOM 0 HA THR A 18 2.566 0.376 -5.326 1.00 0.00 H new ATOM 0 HB THR A 18 1.627 3.157 -6.344 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.519 2.450 -8.375 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.047 3.562 -6.891 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.827 3.261 -5.150 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.460 1.974 -6.203 1.00 0.00 H new ATOM 250 N CYS A 19 3.270 2.465 -3.682 1.00 0.00 N ATOM 251 CA CYS A 19 3.385 3.236 -2.498 1.00 0.00 C ATOM 252 C CYS A 19 2.699 4.495 -2.809 1.00 0.00 C ATOM 253 O CYS A 19 1.800 4.914 -2.065 1.00 0.00 O ATOM 254 CB CYS A 19 4.835 3.495 -2.218 1.00 0.00 C ATOM 255 SG CYS A 19 4.901 4.547 -0.748 1.00 0.00 S ATOM 0 H CYS A 19 4.135 2.335 -4.207 1.00 0.00 H new ATOM 0 HA CYS A 19 2.960 2.742 -1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.369 2.560 -2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.311 3.986 -3.067 1.00 0.00 H new ATOM 260 N ASP A 20 3.100 5.225 -3.906 1.00 0.00 N ATOM 261 CA ASP A 20 2.513 6.481 -4.123 1.00 0.00 C ATOM 262 C ASP A 20 3.517 7.539 -3.762 1.00 0.00 C ATOM 263 O ASP A 20 3.139 8.458 -3.084 1.00 0.00 O ATOM 264 CB ASP A 20 1.203 6.456 -3.368 1.00 0.00 C ATOM 265 CG ASP A 20 1.274 6.322 -1.901 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.117 6.952 -1.316 1.00 0.00 O ATOM 267 OD2 ASP A 20 0.615 5.452 -1.235 1.00 0.00 O ATOM 0 H ASP A 20 3.798 4.934 -4.591 1.00 0.00 H new ATOM 0 HA ASP A 20 2.259 6.721 -5.156 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.663 7.374 -3.598 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.606 5.630 -3.754 1.00 0.00 H new ATOM 272 N ASP A 21 4.865 7.578 -4.099 1.00 0.00 N ATOM 273 CA ASP A 21 5.776 8.584 -3.526 1.00 0.00 C ATOM 274 C ASP A 21 5.970 8.369 -2.070 1.00 0.00 C ATOM 275 O ASP A 21 5.405 7.396 -1.562 1.00 0.00 O ATOM 276 CB ASP A 21 5.516 10.054 -3.935 1.00 0.00 C ATOM 277 CG ASP A 21 6.756 10.769 -4.212 1.00 0.00 C ATOM 278 OD1 ASP A 21 7.391 10.494 -5.244 1.00 0.00 O ATOM 279 OD2 ASP A 21 7.109 11.704 -3.423 1.00 0.00 O ATOM 0 H ASP A 21 5.308 6.930 -4.750 1.00 0.00 H new ATOM 0 HA ASP A 21 6.738 8.405 -4.007 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.878 10.078 -4.819 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.974 10.562 -3.137 1.00 0.00 H new ATOM 284 N GLY A 22 6.729 9.279 -1.381 1.00 0.00 N ATOM 285 CA GLY A 22 6.956 9.047 0.033 1.00 0.00 C ATOM 286 C GLY A 22 5.648 8.697 0.743 1.00 0.00 C ATOM 287 O GLY A 22 5.623 7.657 1.360 1.00 0.00 O ATOM 0 H GLY A 22 7.157 10.118 -1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.673 8.237 0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.394 9.936 0.486 1.00 0.00 H new ATOM 291 N VAL A 23 4.679 9.591 0.696 1.00 0.00 N ATOM 292 CA VAL A 23 3.341 9.323 1.350 1.00 0.00 C ATOM 293 C VAL A 23 2.714 7.978 1.072 1.00 0.00 C ATOM 294 O VAL A 23 2.826 7.610 -0.089 1.00 0.00 O ATOM 295 CB VAL A 23 2.248 10.414 1.159 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.630 10.440 -0.247 1.00 0.00 C ATOM 297 CG2 VAL A 23 1.126 10.101 2.217 1.00 0.00 C ATOM 0 H VAL A 23 4.754 10.497 0.233 1.00 0.00 H new ATOM 0 HA VAL A 23 3.669 9.341 2.389 1.00 0.00 H new ATOM 0 HB VAL A 23 2.706 11.394 1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.878 11.227 -0.299 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.410 10.634 -0.984 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.163 9.478 -0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.328 10.838 2.130 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.722 9.105 2.035 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.550 10.143 3.220 1.00 0.00 H new ATOM 307 N CYS A 24 2.155 7.125 1.983 1.00 0.00 N ATOM 308 CA CYS A 24 1.751 5.796 1.559 1.00 0.00 C ATOM 309 C CYS A 24 0.515 5.439 2.434 1.00 0.00 C ATOM 310 O CYS A 24 0.151 6.111 3.417 1.00 0.00 O ATOM 311 CB CYS A 24 2.879 4.784 1.943 1.00 0.00 C ATOM 312 SG CYS A 24 3.204 4.669 3.741 1.00 0.00 S ATOM 0 H CYS A 24 1.989 7.342 2.966 1.00 0.00 H new ATOM 0 HA CYS A 24 1.551 5.759 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.608 3.796 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.800 5.074 1.437 1.00 0.00 H new ATOM 317 N ASN A 25 -0.116 4.295 2.039 1.00 0.00 N ATOM 318 CA ASN A 25 -1.258 3.842 2.801 1.00 0.00 C ATOM 319 C ASN A 25 -2.339 3.215 1.973 1.00 0.00 C ATOM 320 O ASN A 25 -1.986 2.820 0.887 1.00 0.00 O ATOM 321 CB ASN A 25 -1.866 4.969 3.675 1.00 0.00 C ATOM 322 CG ASN A 25 -0.821 5.619 4.562 1.00 0.00 C ATOM 323 OD1 ASN A 25 0.019 4.802 4.945 1.00 0.00 O ATOM 324 ND2 ASN A 25 -0.871 6.961 4.894 1.00 0.00 N ATOM 0 H ASN A 25 0.146 3.717 1.241 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.853 3.063 3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.318 5.724 3.032 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.664 4.559 4.294 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.165 7.360 5.513 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.613 7.552 4.519 1.00 0.00 H new ATOM 331 N CYS A 26 -3.628 3.136 2.383 1.00 0.00 N ATOM 332 CA CYS A 26 -4.692 2.485 1.606 1.00 0.00 C ATOM 333 C CYS A 26 -5.523 3.365 0.667 1.00 0.00 C ATOM 334 O CYS A 26 -5.215 4.535 0.681 1.00 0.00 O ATOM 335 CB CYS A 26 -5.467 1.546 2.530 1.00 0.00 C ATOM 336 SG CYS A 26 -4.327 0.676 3.722 1.00 0.00 S ATOM 0 H CYS A 26 -3.953 3.526 3.268 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.209 1.887 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.213 2.113 3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.005 0.809 1.934 1.00 0.00 H new ATOM 341 N ASN A 27 -6.595 2.947 -0.020 1.00 0.00 N ATOM 342 CA ASN A 27 -7.353 3.852 -0.900 1.00 0.00 C ATOM 343 C ASN A 27 -7.847 3.203 -2.165 1.00 0.00 C ATOM 344 O ASN A 27 -9.023 3.387 -2.463 1.00 0.00 O ATOM 345 CB ASN A 27 -6.663 5.153 -1.316 1.00 0.00 C ATOM 346 CG ASN A 27 -5.628 4.785 -2.308 1.00 0.00 C ATOM 347 OD1 ASN A 27 -4.514 4.093 -1.929 1.00 0.00 O flip ATOM 348 ND2 ASN A 27 -5.765 5.081 -3.491 1.00 0.00 N flip ATOM 0 H ASN A 27 -6.957 1.994 0.015 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.178 4.105 -0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.381 5.852 -1.746 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.215 5.647 -0.454 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.590 5.598 -3.795 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.054 4.810 -4.170 1.00 0.00 H new ATOM 355 N VAL A 28 -7.015 2.435 -2.978 1.00 0.00 N ATOM 356 CA VAL A 28 -7.524 1.826 -4.219 1.00 0.00 C ATOM 357 C VAL A 28 -7.856 2.938 -5.220 1.00 0.00 C ATOM 358 O VAL A 28 -7.378 4.027 -5.136 1.00 0.00 O ATOM 359 CB VAL A 28 -8.698 0.937 -3.792 1.00 0.00 C ATOM 360 CG1 VAL A 28 -8.225 -0.313 -2.963 1.00 0.00 C ATOM 361 CG2 VAL A 28 -9.716 1.734 -2.881 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.814 2.661 -6.141 1.00 0.00 O ATOM 0 H VAL A 28 -6.032 2.246 -2.781 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.807 1.196 -4.746 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.173 0.613 -4.718 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.091 -0.913 -2.683 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.547 -0.915 -3.568 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.709 0.021 -2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.538 1.078 -2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.204 2.087 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.109 2.587 -3.435 1.00 0.00 H new