USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 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 Set 1.1: A 13 LYS NZ :NH3+ -139:sc= -2.32! (180deg=-4.09!) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.34 K(o=-2.7,f=-6.1!) USER MOD Set 2.1: A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 11 LYS NZ :NH3+ -168:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -179:sc= 0 (180deg=-0.0175) USER MOD Single : A 9 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.026) USER MOD Single : A 16 ASN : amide:sc= -1.22 K(o=-1.2,f=-0.16) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -13.3! C(o=-13!,f=-17!) USER MOD Single : A 27 ASN : amide:sc= -2.11! C(o=-2.1!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.439 7.440 0.666 1.00 0.00 N ATOM 2 CA VAL A 1 11.615 7.520 -0.238 1.00 0.00 C ATOM 3 C VAL A 1 12.236 6.143 -0.367 1.00 0.00 C ATOM 4 O VAL A 1 12.382 5.609 -1.452 1.00 0.00 O ATOM 5 CB VAL A 1 12.743 8.510 0.237 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.455 8.011 1.489 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.842 8.950 -0.851 1.00 0.00 C ATOM 0 H1 VAL A 1 9.998 8.378 0.746 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.749 6.765 0.279 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.746 7.121 1.607 1.00 0.00 H new ATOM 0 HA VAL A 1 11.232 7.902 -1.184 1.00 0.00 H new ATOM 0 HB VAL A 1 12.169 9.413 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.225 8.726 1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.734 7.905 2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.916 7.045 1.285 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.557 9.632 -0.391 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.366 8.067 -1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.349 9.450 -1.684 1.00 0.00 H new ATOM 18 N GLY A 2 12.490 5.529 0.783 1.00 0.00 N ATOM 19 CA GLY A 2 12.754 4.108 0.845 1.00 0.00 C ATOM 20 C GLY A 2 11.473 3.294 1.082 1.00 0.00 C ATOM 21 O GLY A 2 11.404 2.718 2.169 1.00 0.00 O ATOM 0 H GLY A 2 12.517 6.002 1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 2 13.222 3.785 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.465 3.906 1.646 1.00 0.00 H new ATOM 25 N CYS A 3 10.462 3.325 0.157 1.00 0.00 N ATOM 26 CA CYS A 3 9.149 2.623 0.386 1.00 0.00 C ATOM 27 C CYS A 3 9.156 1.142 -0.007 1.00 0.00 C ATOM 28 O CYS A 3 9.985 0.646 -0.722 1.00 0.00 O ATOM 29 CB CYS A 3 7.969 3.315 -0.345 1.00 0.00 C ATOM 30 SG CYS A 3 6.254 3.187 0.196 1.00 0.00 S ATOM 0 H CYS A 3 10.525 3.816 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 3 9.008 2.690 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.205 4.379 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.994 2.958 -1.375 1.00 0.00 H new ATOM 35 N GLU A 4 8.093 0.425 0.485 1.00 0.00 N ATOM 36 CA GLU A 4 7.880 -0.935 0.038 1.00 0.00 C ATOM 37 C GLU A 4 7.016 -1.582 1.079 1.00 0.00 C ATOM 38 O GLU A 4 5.959 -2.065 0.706 1.00 0.00 O ATOM 39 CB GLU A 4 9.197 -1.780 -0.035 1.00 0.00 C ATOM 40 CG GLU A 4 9.848 -1.584 -1.338 1.00 0.00 C ATOM 41 CD GLU A 4 11.146 -2.351 -1.463 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.168 -3.572 -1.513 1.00 0.00 O ATOM 43 OE2 GLU A 4 12.225 -1.659 -1.435 1.00 0.00 O ATOM 0 H GLU A 4 7.414 0.775 1.161 1.00 0.00 H new ATOM 0 HA GLU A 4 7.449 -0.902 -0.963 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.873 -1.484 0.767 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.970 -2.836 0.112 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.168 -1.897 -2.130 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.043 -0.522 -1.486 1.00 0.00 H new ATOM 50 N GLU A 5 7.455 -1.551 2.364 1.00 0.00 N ATOM 51 CA GLU A 5 6.641 -2.102 3.467 1.00 0.00 C ATOM 52 C GLU A 5 5.375 -1.397 3.547 1.00 0.00 C ATOM 53 O GLU A 5 4.394 -2.160 3.514 1.00 0.00 O ATOM 54 CB GLU A 5 7.203 -2.137 4.892 1.00 0.00 C ATOM 55 CG GLU A 5 8.397 -3.138 5.092 1.00 0.00 C ATOM 56 CD GLU A 5 9.016 -3.070 6.469 1.00 0.00 C ATOM 57 OE1 GLU A 5 9.938 -2.238 6.702 1.00 0.00 O ATOM 58 OE2 GLU A 5 8.528 -3.875 7.328 1.00 0.00 O ATOM 0 H GLU A 5 8.351 -1.158 2.653 1.00 0.00 H new ATOM 0 HA GLU A 5 6.584 -3.149 3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.535 -1.135 5.164 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.401 -2.405 5.580 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.044 -4.153 4.911 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.164 -2.929 4.347 1.00 0.00 H new ATOM 65 N CYS A 6 5.290 -0.119 3.706 1.00 0.00 N ATOM 66 CA CYS A 6 4.006 0.626 3.981 1.00 0.00 C ATOM 67 C CYS A 6 2.805 0.078 3.145 1.00 0.00 C ATOM 68 O CYS A 6 1.990 -0.520 3.807 1.00 0.00 O ATOM 69 CB CYS A 6 4.242 2.164 3.837 1.00 0.00 C ATOM 70 SG CYS A 6 2.735 3.077 4.252 1.00 0.00 S ATOM 0 H CYS A 6 6.104 0.494 3.656 1.00 0.00 H new ATOM 0 HA CYS A 6 3.709 0.447 5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.056 2.476 4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.547 2.397 2.817 1.00 0.00 H new ATOM 75 N PRO A 7 2.621 0.164 1.800 1.00 0.00 N ATOM 76 CA PRO A 7 1.381 -0.266 1.219 1.00 0.00 C ATOM 77 C PRO A 7 1.093 -1.685 1.475 1.00 0.00 C ATOM 78 O PRO A 7 -0.055 -2.055 1.474 1.00 0.00 O ATOM 79 CB PRO A 7 1.699 0.042 -0.257 1.00 0.00 C ATOM 80 CG PRO A 7 3.254 -0.066 -0.348 1.00 0.00 C ATOM 81 CD PRO A 7 3.766 0.558 0.958 1.00 0.00 C ATOM 0 HA PRO A 7 0.482 0.212 1.608 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.211 -0.668 -0.925 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.352 1.036 -0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.574 -1.104 -0.443 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.638 0.467 -1.218 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.713 0.136 1.294 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.903 1.638 0.895 1.00 0.00 H new ATOM 89 N MET A 8 2.126 -2.560 1.725 1.00 0.00 N ATOM 90 CA MET A 8 1.842 -4.008 1.859 1.00 0.00 C ATOM 91 C MET A 8 0.801 -4.233 2.875 1.00 0.00 C ATOM 92 O MET A 8 -0.186 -4.858 2.611 1.00 0.00 O ATOM 93 CB MET A 8 3.138 -4.819 2.137 1.00 0.00 C ATOM 94 CG MET A 8 2.911 -6.395 1.969 1.00 0.00 C ATOM 95 SD MET A 8 2.833 -6.557 0.119 1.00 0.00 S ATOM 96 CE MET A 8 3.030 -8.336 -0.079 1.00 0.00 C ATOM 0 H MET A 8 3.105 -2.295 1.831 1.00 0.00 H new ATOM 0 HA MET A 8 1.454 -4.377 0.910 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.923 -4.492 1.455 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.486 -4.609 3.148 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.727 -6.976 2.398 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.993 -6.732 2.450 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.004 -8.589 -1.139 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.985 -8.646 0.345 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.220 -8.851 0.437 1.00 0.00 H new ATOM 106 N HIS A 9 1.001 -3.679 4.073 1.00 0.00 N ATOM 107 CA HIS A 9 0.039 -3.999 5.160 1.00 0.00 C ATOM 108 C HIS A 9 -1.444 -3.793 4.859 1.00 0.00 C ATOM 109 O HIS A 9 -2.158 -4.623 5.396 1.00 0.00 O ATOM 110 CB HIS A 9 0.372 -3.254 6.466 1.00 0.00 C ATOM 111 CG HIS A 9 -0.514 -2.076 6.728 1.00 0.00 C ATOM 112 ND1 HIS A 9 -0.477 -0.840 6.237 1.00 0.00 N ATOM 113 CD2 HIS A 9 -1.527 -2.167 7.616 1.00 0.00 C ATOM 114 CE1 HIS A 9 -1.369 -0.128 6.811 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.024 -0.818 7.628 1.00 0.00 N ATOM 0 H HIS A 9 1.763 -3.047 4.319 1.00 0.00 H new ATOM 0 HA HIS A 9 0.178 -5.075 5.264 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.293 -3.950 7.301 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.408 -2.917 6.428 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.873 -3.027 8.171 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.536 0.922 6.619 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -2.789 -0.476 8.210 1.00 0.00 H new ATOM 123 N CYS A 10 -1.861 -2.766 4.019 1.00 0.00 N ATOM 124 CA CYS A 10 -3.302 -2.564 3.686 1.00 0.00 C ATOM 125 C CYS A 10 -4.053 -3.857 3.486 1.00 0.00 C ATOM 126 O CYS A 10 -5.080 -3.976 4.128 1.00 0.00 O ATOM 127 CB CYS A 10 -3.395 -1.727 2.402 1.00 0.00 C ATOM 128 SG CYS A 10 -3.060 -0.034 2.898 1.00 0.00 S ATOM 0 H CYS A 10 -1.229 -2.095 3.582 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.764 -2.056 4.533 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.673 -2.067 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.383 -1.814 1.949 1.00 0.00 H new ATOM 133 N LYS A 11 -3.552 -4.810 2.673 1.00 0.00 N ATOM 134 CA LYS A 11 -4.200 -6.130 2.416 1.00 0.00 C ATOM 135 C LYS A 11 -4.979 -6.805 3.539 1.00 0.00 C ATOM 136 O LYS A 11 -4.509 -7.833 4.085 1.00 0.00 O ATOM 137 CB LYS A 11 -3.195 -7.119 1.787 1.00 0.00 C ATOM 138 CG LYS A 11 -2.497 -6.625 0.483 1.00 0.00 C ATOM 139 CD LYS A 11 -1.462 -7.724 0.080 1.00 0.00 C ATOM 140 CE LYS A 11 -0.592 -7.233 -1.195 1.00 0.00 C ATOM 141 NZ LYS A 11 0.117 -8.317 -1.866 1.00 0.00 N ATOM 0 H LYS A 11 -2.675 -4.691 2.166 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.994 -5.854 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.427 -7.349 2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.716 -8.051 1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.227 -6.472 -0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.001 -5.669 0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.801 -7.937 0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.981 -8.652 -0.160 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.254 -6.744 -1.910 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.130 -6.485 -0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.806 -7.919 -2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.615 -8.896 -1.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.564 -8.910 -2.382 1.00 0.00 H new ATOM 155 N GLY A 12 -6.131 -6.322 3.966 1.00 0.00 N ATOM 156 CA GLY A 12 -6.888 -6.996 5.005 1.00 0.00 C ATOM 157 C GLY A 12 -8.410 -6.851 4.704 1.00 0.00 C ATOM 158 O GLY A 12 -9.161 -6.475 5.580 1.00 0.00 O ATOM 0 H GLY A 12 -6.562 -5.468 3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.612 -8.050 5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.655 -6.566 5.979 1.00 0.00 H new ATOM 162 N LYS A 13 -8.791 -7.185 3.439 1.00 0.00 N ATOM 163 CA LYS A 13 -10.154 -7.173 2.951 1.00 0.00 C ATOM 164 C LYS A 13 -10.211 -6.558 1.604 1.00 0.00 C ATOM 165 O LYS A 13 -10.574 -7.220 0.696 1.00 0.00 O ATOM 166 CB LYS A 13 -11.078 -6.427 3.985 1.00 0.00 C ATOM 167 CG LYS A 13 -10.987 -4.886 3.934 1.00 0.00 C ATOM 168 CD LYS A 13 -11.975 -4.287 2.867 1.00 0.00 C ATOM 169 CE LYS A 13 -11.760 -2.759 2.762 1.00 0.00 C ATOM 170 NZ LYS A 13 -12.609 -2.058 1.749 1.00 0.00 N ATOM 0 H LYS A 13 -8.120 -7.475 2.728 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.521 -8.195 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.112 -6.723 3.808 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.819 -6.760 4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.217 -4.474 4.917 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.966 -4.588 3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.807 -4.756 1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.006 -4.501 3.150 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.949 -2.315 3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.713 -2.572 2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.038 -1.345 1.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.974 -2.750 1.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.406 -1.591 2.227 1.00 0.00 H new ATOM 184 N ASN A 14 -9.741 -5.276 1.603 1.00 0.00 N ATOM 185 CA ASN A 14 -9.558 -4.563 0.338 1.00 0.00 C ATOM 186 C ASN A 14 -8.378 -3.640 0.430 1.00 0.00 C ATOM 187 O ASN A 14 -8.065 -3.166 1.539 1.00 0.00 O ATOM 188 CB ASN A 14 -10.830 -3.740 -0.057 1.00 0.00 C ATOM 189 CG ASN A 14 -10.648 -2.844 -1.227 1.00 0.00 C ATOM 190 OD1 ASN A 14 -10.546 -1.663 -1.053 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.627 -3.387 -2.483 1.00 0.00 N ATOM 0 H ASN A 14 -9.495 -4.746 2.439 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.384 -5.312 -0.434 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.644 -4.433 -0.270 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -11.139 -3.140 0.799 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.523 -2.783 -3.298 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.716 -4.396 -2.604 1.00 0.00 H new ATOM 198 N ALA A 15 -7.659 -3.382 -0.787 1.00 0.00 N ATOM 199 CA ALA A 15 -6.562 -2.453 -0.942 1.00 0.00 C ATOM 200 C ALA A 15 -5.538 -3.129 -1.797 1.00 0.00 C ATOM 201 O ALA A 15 -5.917 -4.135 -2.404 1.00 0.00 O ATOM 202 CB ALA A 15 -5.956 -1.905 0.317 1.00 0.00 C ATOM 0 H ALA A 15 -7.889 -3.861 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.969 -1.553 -1.404 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.145 -1.222 0.063 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.717 -1.370 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.565 -2.725 0.919 1.00 0.00 H new ATOM 208 N ASN A 16 -4.176 -2.624 -1.860 1.00 0.00 N ATOM 209 CA ASN A 16 -3.051 -3.302 -2.545 1.00 0.00 C ATOM 210 C ASN A 16 -2.167 -2.221 -3.234 1.00 0.00 C ATOM 211 O ASN A 16 -1.346 -1.658 -2.511 1.00 0.00 O ATOM 212 CB ASN A 16 -3.433 -4.499 -3.482 1.00 0.00 C ATOM 213 CG ASN A 16 -2.200 -5.148 -4.101 1.00 0.00 C ATOM 214 OD1 ASN A 16 -2.327 -5.838 -5.119 1.00 0.00 O ATOM 215 ND2 ASN A 16 -0.908 -4.978 -3.561 1.00 0.00 N ATOM 0 H ASN A 16 -3.901 -1.744 -1.423 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.473 -3.817 -1.778 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.989 -5.244 -2.912 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.094 -4.145 -4.273 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.106 -5.420 -4.010 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.776 -4.413 -2.722 1.00 0.00 H new ATOM 222 N PRO A 17 -2.189 -1.914 -4.664 1.00 0.00 N ATOM 223 CA PRO A 17 -1.001 -1.607 -5.447 1.00 0.00 C ATOM 224 C PRO A 17 0.080 -0.720 -4.868 1.00 0.00 C ATOM 225 O PRO A 17 0.607 -1.017 -3.790 1.00 0.00 O ATOM 226 CB PRO A 17 -1.591 -1.112 -6.774 1.00 0.00 C ATOM 227 CG PRO A 17 -2.709 -2.118 -6.942 1.00 0.00 C ATOM 228 CD PRO A 17 -3.367 -2.017 -5.538 1.00 0.00 C ATOM 0 HA PRO A 17 -0.379 -2.499 -5.518 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.956 -0.087 -6.713 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.871 -1.146 -7.591 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.395 -1.850 -7.745 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.340 -3.120 -7.159 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.018 -1.147 -5.452 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.974 -2.892 -5.306 1.00 0.00 H new ATOM 236 N THR A 18 0.586 0.351 -5.667 1.00 0.00 N ATOM 237 CA THR A 18 1.869 0.945 -5.437 1.00 0.00 C ATOM 238 C THR A 18 1.913 1.740 -4.172 1.00 0.00 C ATOM 239 O THR A 18 0.996 1.696 -3.348 1.00 0.00 O ATOM 240 CB THR A 18 2.175 1.883 -6.649 1.00 0.00 C ATOM 241 OG1 THR A 18 2.150 1.147 -7.872 1.00 0.00 O ATOM 242 CG2 THR A 18 3.578 2.515 -6.492 1.00 0.00 C ATOM 0 H THR A 18 0.073 0.761 -6.448 1.00 0.00 H new ATOM 0 HA THR A 18 2.610 0.152 -5.338 1.00 0.00 H new ATOM 0 HB THR A 18 1.412 2.661 -6.671 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.342 1.750 -8.621 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.781 3.167 -7.342 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.614 3.098 -5.571 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.330 1.727 -6.452 1.00 0.00 H new ATOM 250 N CYS A 19 3.021 2.528 -3.945 1.00 0.00 N ATOM 251 CA CYS A 19 3.190 3.188 -2.728 1.00 0.00 C ATOM 252 C CYS A 19 2.697 4.557 -2.848 1.00 0.00 C ATOM 253 O CYS A 19 2.074 5.084 -1.920 1.00 0.00 O ATOM 254 CB CYS A 19 4.698 3.292 -2.509 1.00 0.00 C ATOM 255 SG CYS A 19 4.970 4.236 -1.015 1.00 0.00 S ATOM 0 H CYS A 19 3.768 2.680 -4.622 1.00 0.00 H new ATOM 0 HA CYS A 19 2.669 2.663 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.140 2.300 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.175 3.778 -3.360 1.00 0.00 H new ATOM 260 N ASP A 20 2.937 5.229 -3.994 1.00 0.00 N ATOM 261 CA ASP A 20 2.593 6.627 -4.051 1.00 0.00 C ATOM 262 C ASP A 20 3.663 7.566 -3.512 1.00 0.00 C ATOM 263 O ASP A 20 3.396 8.379 -2.600 1.00 0.00 O ATOM 264 CB ASP A 20 1.143 6.834 -3.498 1.00 0.00 C ATOM 265 CG ASP A 20 1.165 6.821 -1.983 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.162 6.344 -1.415 1.00 0.00 O ATOM 267 OD2 ASP A 20 0.045 7.144 -1.457 1.00 0.00 O ATOM 0 H ASP A 20 3.347 4.834 -4.841 1.00 0.00 H new ATOM 0 HA ASP A 20 2.571 6.936 -5.096 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.739 7.780 -3.857 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.487 6.046 -3.868 1.00 0.00 H new ATOM 272 N ASP A 21 4.901 7.467 -4.032 1.00 0.00 N ATOM 273 CA ASP A 21 5.860 8.498 -3.664 1.00 0.00 C ATOM 274 C ASP A 21 6.121 8.335 -2.157 1.00 0.00 C ATOM 275 O ASP A 21 5.954 7.237 -1.674 1.00 0.00 O ATOM 276 CB ASP A 21 5.470 9.961 -4.090 1.00 0.00 C ATOM 277 CG ASP A 21 6.622 10.973 -4.253 1.00 0.00 C ATOM 278 OD1 ASP A 21 7.489 10.697 -5.125 1.00 0.00 O ATOM 279 OD2 ASP A 21 6.684 11.959 -3.459 1.00 0.00 O ATOM 0 H ASP A 21 5.235 6.737 -4.662 1.00 0.00 H new ATOM 0 HA ASP A 21 6.779 8.354 -4.232 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.931 9.906 -5.036 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.775 10.356 -3.349 1.00 0.00 H new ATOM 284 N GLY A 22 6.621 9.313 -1.398 1.00 0.00 N ATOM 285 CA GLY A 22 6.874 9.093 -0.005 1.00 0.00 C ATOM 286 C GLY A 22 5.672 8.579 0.744 1.00 0.00 C ATOM 287 O GLY A 22 5.716 7.488 1.246 1.00 0.00 O ATOM 0 H GLY A 22 6.851 10.248 -1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.692 8.380 0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.205 10.027 0.449 1.00 0.00 H new ATOM 291 N VAL A 23 4.552 9.425 0.769 1.00 0.00 N ATOM 292 CA VAL A 23 3.348 9.066 1.557 1.00 0.00 C ATOM 293 C VAL A 23 2.947 7.679 1.146 1.00 0.00 C ATOM 294 O VAL A 23 3.514 7.206 0.181 1.00 0.00 O ATOM 295 CB VAL A 23 2.167 10.052 1.456 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.664 10.482 0.123 1.00 0.00 C ATOM 297 CG2 VAL A 23 1.022 9.473 2.393 1.00 0.00 C ATOM 0 H VAL A 23 4.488 10.311 0.268 1.00 0.00 H new ATOM 0 HA VAL A 23 3.616 9.117 2.612 1.00 0.00 H new ATOM 0 HB VAL A 23 2.561 11.015 1.780 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.833 11.175 0.254 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.465 10.977 -0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.325 9.610 -0.437 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.156 10.134 2.361 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.734 8.481 2.045 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.389 9.406 3.417 1.00 0.00 H new ATOM 307 N CYS A 24 1.931 7.097 1.875 1.00 0.00 N ATOM 308 CA CYS A 24 1.479 5.791 1.558 1.00 0.00 C ATOM 309 C CYS A 24 0.249 5.458 2.315 1.00 0.00 C ATOM 310 O CYS A 24 -0.166 6.218 3.173 1.00 0.00 O ATOM 311 CB CYS A 24 2.641 4.783 1.823 1.00 0.00 C ATOM 312 SG CYS A 24 3.242 4.943 3.583 1.00 0.00 S ATOM 0 H CYS A 24 1.452 7.541 2.659 1.00 0.00 H new ATOM 0 HA CYS A 24 1.207 5.732 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.298 3.765 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.462 4.973 1.132 1.00 0.00 H new ATOM 317 N ASN A 25 -0.383 4.347 1.870 1.00 0.00 N ATOM 318 CA ASN A 25 -1.500 3.802 2.680 1.00 0.00 C ATOM 319 C ASN A 25 -2.438 3.015 1.828 1.00 0.00 C ATOM 320 O ASN A 25 -1.999 2.520 0.786 1.00 0.00 O ATOM 321 CB ASN A 25 -2.214 5.058 3.182 1.00 0.00 C ATOM 322 CG ASN A 25 -1.437 5.745 4.262 1.00 0.00 C ATOM 323 OD1 ASN A 25 -0.467 5.163 4.699 1.00 0.00 O ATOM 324 ND2 ASN A 25 -1.970 6.981 4.555 1.00 0.00 N ATOM 0 H ASN A 25 -0.161 3.838 1.014 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.156 3.138 3.473 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.367 5.746 2.351 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.201 4.789 3.559 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.526 7.575 5.256 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.809 7.302 4.071 1.00 0.00 H new ATOM 331 N CYS A 26 -3.743 2.885 2.196 1.00 0.00 N ATOM 332 CA CYS A 26 -4.709 2.196 1.322 1.00 0.00 C ATOM 333 C CYS A 26 -5.423 3.345 0.641 1.00 0.00 C ATOM 334 O CYS A 26 -5.064 4.524 0.774 1.00 0.00 O ATOM 335 CB CYS A 26 -5.655 1.392 2.222 1.00 0.00 C ATOM 336 SG CYS A 26 -4.844 0.559 3.626 1.00 0.00 S ATOM 0 H CYS A 26 -4.133 3.240 3.069 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.281 1.501 0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.423 2.061 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.162 0.642 1.615 1.00 0.00 H new ATOM 341 N ASN A 27 -6.446 3.025 -0.171 1.00 0.00 N ATOM 342 CA ASN A 27 -7.263 4.039 -0.895 1.00 0.00 C ATOM 343 C ASN A 27 -7.883 3.476 -2.122 1.00 0.00 C ATOM 344 O ASN A 27 -9.053 3.759 -2.364 1.00 0.00 O ATOM 345 CB ASN A 27 -6.466 5.333 -1.275 1.00 0.00 C ATOM 346 CG ASN A 27 -5.352 5.003 -2.248 1.00 0.00 C ATOM 347 OD1 ASN A 27 -5.610 5.009 -3.413 1.00 0.00 O ATOM 348 ND2 ASN A 27 -4.139 4.662 -1.709 1.00 0.00 N ATOM 0 H ASN A 27 -6.736 2.063 -0.349 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.041 4.323 -0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.140 6.065 -1.719 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.049 5.788 -0.376 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.370 4.385 -2.319 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.006 4.685 -0.698 1.00 0.00 H new ATOM 355 N VAL A 28 -7.172 2.673 -2.946 1.00 0.00 N ATOM 356 CA VAL A 28 -7.735 2.176 -4.224 1.00 0.00 C ATOM 357 C VAL A 28 -7.857 3.294 -5.210 1.00 0.00 C ATOM 358 O VAL A 28 -7.071 4.258 -5.099 1.00 0.00 O ATOM 359 CB VAL A 28 -9.080 1.457 -3.882 1.00 0.00 C ATOM 360 CG1 VAL A 28 -8.830 0.099 -3.214 1.00 0.00 C ATOM 361 CG2 VAL A 28 -9.982 2.316 -2.976 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.813 3.088 -6.133 1.00 0.00 O ATOM 0 H VAL A 28 -6.221 2.358 -2.754 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.082 1.453 -4.714 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.596 1.301 -4.830 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.784 -0.377 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.257 -0.538 -3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.270 0.245 -2.290 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.905 1.776 -2.765 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.463 2.527 -2.041 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.217 3.253 -3.480 1.00 0.00 H new