USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -178:sc= -0.0922 (180deg=-0.0955) USER MOD Single : A 9 HIS : no HD1:sc= -8.11! C(o=-8.1!,f=-7.7!) USER MOD Single : A 13 LYS NZ :NH3+ -132:sc= -1.27! (180deg=-2.72!) USER MOD Single : A 14 ASN : amide:sc= -0.395 K(o=-0.4,f=-2.7!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.416 F(o=-1.9,f=-0.42) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -14.5! C(o=-15!,f=-15!) USER MOD Single : A 27 ASN : amide:sc= -3.63! C(o=-3.6!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.525 7.815 0.782 1.00 0.00 N ATOM 2 CA VAL A 1 11.555 7.616 -0.259 1.00 0.00 C ATOM 3 C VAL A 1 12.034 6.183 -0.359 1.00 0.00 C ATOM 4 O VAL A 1 12.335 5.686 -1.418 1.00 0.00 O ATOM 5 CB VAL A 1 12.661 8.698 -0.186 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.386 8.577 1.206 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.725 8.617 -1.342 1.00 0.00 C ATOM 0 H1 VAL A 1 10.214 8.807 0.778 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.712 7.197 0.588 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.923 7.581 1.714 1.00 0.00 H new ATOM 0 HA VAL A 1 11.083 7.776 -1.229 1.00 0.00 H new ATOM 0 HB VAL A 1 12.168 9.663 -0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.169 9.332 1.275 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.663 8.729 2.007 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.829 7.585 1.301 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.462 9.410 -1.215 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.225 7.649 -1.309 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.227 8.736 -2.304 1.00 0.00 H new ATOM 18 N GLY A 2 12.111 5.495 0.757 1.00 0.00 N ATOM 19 CA GLY A 2 12.654 4.136 0.837 1.00 0.00 C ATOM 20 C GLY A 2 11.537 3.141 1.003 1.00 0.00 C ATOM 21 O GLY A 2 11.436 2.453 1.981 1.00 0.00 O ATOM 0 H GLY A 2 11.796 5.860 1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 2 13.222 3.909 -0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.346 4.061 1.676 1.00 0.00 H new ATOM 25 N CYS A 3 10.567 3.334 0.109 1.00 0.00 N ATOM 26 CA CYS A 3 9.210 2.712 0.306 1.00 0.00 C ATOM 27 C CYS A 3 9.255 1.217 0.163 1.00 0.00 C ATOM 28 O CYS A 3 10.341 0.724 -0.149 1.00 0.00 O ATOM 29 CB CYS A 3 8.201 3.502 -0.606 1.00 0.00 C ATOM 30 SG CYS A 3 6.599 3.195 0.058 1.00 0.00 S ATOM 0 H CYS A 3 10.665 3.893 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 3 8.843 2.813 1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.426 4.568 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.265 3.165 -1.641 1.00 0.00 H new ATOM 35 N GLU A 4 8.156 0.459 0.327 1.00 0.00 N ATOM 36 CA GLU A 4 8.063 -0.991 -0.007 1.00 0.00 C ATOM 37 C GLU A 4 7.152 -1.661 0.981 1.00 0.00 C ATOM 38 O GLU A 4 6.175 -2.244 0.541 1.00 0.00 O ATOM 39 CB GLU A 4 9.382 -1.706 0.204 1.00 0.00 C ATOM 40 CG GLU A 4 10.636 -1.328 -0.635 1.00 0.00 C ATOM 41 CD GLU A 4 11.851 -2.123 -0.284 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.719 -3.331 -0.218 1.00 0.00 O ATOM 43 OE2 GLU A 4 12.974 -1.499 -0.142 1.00 0.00 O ATOM 0 H GLU A 4 7.286 0.836 0.702 1.00 0.00 H new ATOM 0 HA GLU A 4 7.732 -1.046 -1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.649 -1.582 1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.199 -2.769 0.045 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.412 -1.470 -1.692 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.852 -0.269 -0.494 1.00 0.00 H new ATOM 50 N GLU A 5 7.460 -1.517 2.285 1.00 0.00 N ATOM 51 CA GLU A 5 6.603 -2.132 3.342 1.00 0.00 C ATOM 52 C GLU A 5 5.194 -1.467 3.578 1.00 0.00 C ATOM 53 O GLU A 5 4.209 -2.150 3.623 1.00 0.00 O ATOM 54 CB GLU A 5 7.370 -2.417 4.649 1.00 0.00 C ATOM 55 CG GLU A 5 8.295 -3.650 4.566 1.00 0.00 C ATOM 56 CD GLU A 5 9.087 -3.726 5.889 1.00 0.00 C ATOM 57 OE1 GLU A 5 9.970 -2.885 6.082 1.00 0.00 O ATOM 58 OE2 GLU A 5 8.788 -4.604 6.731 1.00 0.00 O ATOM 0 H GLU A 5 8.267 -0.999 2.634 1.00 0.00 H new ATOM 0 HA GLU A 5 6.339 -3.098 2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.967 -1.542 4.909 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.653 -2.565 5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.711 -4.558 4.416 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.974 -3.564 3.717 1.00 0.00 H new ATOM 65 N CYS A 6 5.246 -0.067 3.561 1.00 0.00 N ATOM 66 CA CYS A 6 4.043 0.647 3.986 1.00 0.00 C ATOM 67 C CYS A 6 2.767 0.280 3.261 1.00 0.00 C ATOM 68 O CYS A 6 1.742 0.079 3.919 1.00 0.00 O ATOM 69 CB CYS A 6 4.322 2.175 4.039 1.00 0.00 C ATOM 70 SG CYS A 6 2.573 2.871 4.127 1.00 0.00 S ATOM 0 H CYS A 6 6.042 0.505 3.281 1.00 0.00 H new ATOM 0 HA CYS A 6 3.825 0.301 4.996 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.919 2.453 4.908 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.859 2.525 3.158 1.00 0.00 H new ATOM 75 N PRO A 7 2.700 0.265 1.900 1.00 0.00 N ATOM 76 CA PRO A 7 1.417 -0.135 1.334 1.00 0.00 C ATOM 77 C PRO A 7 1.070 -1.573 1.484 1.00 0.00 C ATOM 78 O PRO A 7 -0.105 -1.945 1.328 1.00 0.00 O ATOM 79 CB PRO A 7 1.682 0.166 -0.154 1.00 0.00 C ATOM 80 CG PRO A 7 3.201 -0.093 -0.356 1.00 0.00 C ATOM 81 CD PRO A 7 3.851 0.458 0.969 1.00 0.00 C ATOM 0 HA PRO A 7 0.583 0.372 1.820 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.083 -0.477 -0.799 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.422 1.195 -0.400 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.412 -1.153 -0.495 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.583 0.426 -1.235 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.734 -0.106 1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.153 1.502 0.886 1.00 0.00 H new ATOM 89 N MET A 8 2.059 -2.493 1.785 1.00 0.00 N ATOM 90 CA MET A 8 1.721 -3.936 1.729 1.00 0.00 C ATOM 91 C MET A 8 0.635 -4.250 2.728 1.00 0.00 C ATOM 92 O MET A 8 -0.378 -4.881 2.422 1.00 0.00 O ATOM 93 CB MET A 8 2.920 -4.910 1.739 1.00 0.00 C ATOM 94 CG MET A 8 2.551 -6.314 1.067 1.00 0.00 C ATOM 95 SD MET A 8 2.611 -6.153 -0.741 1.00 0.00 S ATOM 96 CE MET A 8 3.115 -7.817 -1.234 1.00 0.00 C ATOM 0 H MET A 8 3.019 -2.269 2.047 1.00 0.00 H new ATOM 0 HA MET A 8 1.320 -4.125 0.733 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.758 -4.461 1.205 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.247 -5.073 2.766 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.249 -7.083 1.398 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.557 -6.630 1.382 1.00 0.00 H new ATOM 0 HE1 MET A 8 3.193 -7.867 -2.320 1.00 0.00 H new ATOM 0 HE2 MET A 8 4.083 -8.051 -0.790 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.374 -8.539 -0.890 1.00 0.00 H new ATOM 106 N HIS A 9 0.893 -3.776 3.974 1.00 0.00 N ATOM 107 CA HIS A 9 0.007 -4.054 5.109 1.00 0.00 C ATOM 108 C HIS A 9 -1.484 -4.083 4.895 1.00 0.00 C ATOM 109 O HIS A 9 -2.205 -4.903 5.442 1.00 0.00 O ATOM 110 CB HIS A 9 0.243 -3.015 6.197 1.00 0.00 C ATOM 111 CG HIS A 9 -0.863 -1.927 6.162 1.00 0.00 C ATOM 112 ND1 HIS A 9 -1.097 -1.029 5.222 1.00 0.00 N ATOM 113 CD2 HIS A 9 -1.773 -1.784 7.166 1.00 0.00 C ATOM 114 CE1 HIS A 9 -2.163 -0.353 5.528 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.595 -0.734 6.634 1.00 0.00 N ATOM 0 H HIS A 9 1.705 -3.204 4.206 1.00 0.00 H new ATOM 0 HA HIS A 9 0.284 -5.080 5.352 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.254 -3.499 7.174 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.220 -2.552 6.060 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.854 -2.314 8.103 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.607 0.420 4.918 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.420 -0.352 7.097 1.00 0.00 H new ATOM 123 N CYS A 10 -1.894 -3.071 4.122 1.00 0.00 N ATOM 124 CA CYS A 10 -3.309 -2.766 3.783 1.00 0.00 C ATOM 125 C CYS A 10 -4.054 -4.030 3.531 1.00 0.00 C ATOM 126 O CYS A 10 -5.078 -4.135 4.162 1.00 0.00 O ATOM 127 CB CYS A 10 -3.622 -1.893 2.514 1.00 0.00 C ATOM 128 SG CYS A 10 -3.238 -0.152 2.728 1.00 0.00 S ATOM 0 H CYS A 10 -1.238 -2.415 3.697 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.603 -2.184 4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.055 -2.280 1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.678 -1.996 2.264 1.00 0.00 H new ATOM 133 N LYS A 11 -3.534 -4.918 2.679 1.00 0.00 N ATOM 134 CA LYS A 11 -4.208 -6.177 2.342 1.00 0.00 C ATOM 135 C LYS A 11 -5.002 -6.790 3.516 1.00 0.00 C ATOM 136 O LYS A 11 -4.516 -7.726 4.068 1.00 0.00 O ATOM 137 CB LYS A 11 -3.219 -7.244 1.863 1.00 0.00 C ATOM 138 CG LYS A 11 -2.704 -6.857 0.492 1.00 0.00 C ATOM 139 CD LYS A 11 -1.305 -7.558 0.194 1.00 0.00 C ATOM 140 CE LYS A 11 -0.878 -7.194 -1.294 1.00 0.00 C ATOM 141 NZ LYS A 11 -0.702 -8.332 -2.235 1.00 0.00 N ATOM 0 H LYS A 11 -2.640 -4.787 2.206 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.901 -5.901 1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.390 -7.332 2.566 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.707 -8.218 1.821 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.430 -7.145 -0.269 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.593 -5.774 0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.549 -7.216 0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.387 -8.638 0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.629 -6.522 -1.709 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.059 -6.638 -1.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.425 -7.970 -3.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.039 -8.968 -1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.597 -8.855 -2.318 1.00 0.00 H new ATOM 155 N GLY A 12 -6.169 -6.236 3.931 1.00 0.00 N ATOM 156 CA GLY A 12 -6.914 -6.852 4.971 1.00 0.00 C ATOM 157 C GLY A 12 -8.328 -6.689 4.546 1.00 0.00 C ATOM 158 O GLY A 12 -9.097 -6.146 5.320 1.00 0.00 O ATOM 0 H GLY A 12 -6.578 -5.383 3.549 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.650 -7.904 5.082 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.729 -6.373 5.932 1.00 0.00 H new ATOM 162 N LYS A 13 -8.677 -7.166 3.344 1.00 0.00 N ATOM 163 CA LYS A 13 -10.103 -7.230 2.908 1.00 0.00 C ATOM 164 C LYS A 13 -10.151 -6.614 1.552 1.00 0.00 C ATOM 165 O LYS A 13 -10.726 -7.272 0.653 1.00 0.00 O ATOM 166 CB LYS A 13 -11.172 -6.648 3.876 1.00 0.00 C ATOM 167 CG LYS A 13 -11.142 -5.092 3.943 1.00 0.00 C ATOM 168 CD LYS A 13 -12.152 -4.491 2.963 1.00 0.00 C ATOM 169 CE LYS A 13 -12.026 -2.926 2.864 1.00 0.00 C ATOM 170 NZ LYS A 13 -12.855 -2.314 1.813 1.00 0.00 N ATOM 0 H LYS A 13 -8.010 -7.512 2.654 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.401 -8.279 2.902 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.162 -6.974 3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.010 -7.053 4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.370 -4.762 4.956 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.140 -4.732 3.708 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.003 -4.929 1.976 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.162 -4.753 3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.299 -2.490 3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.983 -2.669 2.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.278 -1.651 1.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.227 -3.057 1.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.647 -1.801 2.250 1.00 0.00 H new ATOM 184 N ASN A 14 -9.594 -5.390 1.473 1.00 0.00 N ATOM 185 CA ASN A 14 -9.488 -4.623 0.256 1.00 0.00 C ATOM 186 C ASN A 14 -8.365 -3.591 0.269 1.00 0.00 C ATOM 187 O ASN A 14 -8.069 -2.997 1.297 1.00 0.00 O ATOM 188 CB ASN A 14 -10.798 -3.836 0.006 1.00 0.00 C ATOM 189 CG ASN A 14 -10.600 -2.889 -1.193 1.00 0.00 C ATOM 190 OD1 ASN A 14 -10.414 -1.645 -1.033 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.522 -3.470 -2.435 1.00 0.00 N ATOM 0 H ASN A 14 -9.201 -4.912 2.284 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.282 -5.358 -0.522 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.618 -4.526 -0.192 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -11.069 -3.265 0.894 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.311 -2.899 -3.253 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.675 -4.473 -2.539 1.00 0.00 H new ATOM 198 N ALA A 15 -7.698 -3.336 -0.959 1.00 0.00 N ATOM 199 CA ALA A 15 -6.656 -2.343 -1.184 1.00 0.00 C ATOM 200 C ALA A 15 -5.571 -3.120 -1.807 1.00 0.00 C ATOM 201 O ALA A 15 -5.866 -4.280 -2.114 1.00 0.00 O ATOM 202 CB ALA A 15 -6.140 -1.520 0.003 1.00 0.00 C ATOM 0 H ALA A 15 -7.919 -3.861 -1.805 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.083 -1.541 -1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.369 -0.830 -0.340 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.964 -0.955 0.440 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.720 -2.189 0.754 1.00 0.00 H new ATOM 208 N ASN A 16 -4.257 -2.563 -2.004 1.00 0.00 N ATOM 209 CA ASN A 16 -3.125 -3.329 -2.547 1.00 0.00 C ATOM 210 C ASN A 16 -2.115 -2.344 -3.198 1.00 0.00 C ATOM 211 O ASN A 16 -1.182 -1.980 -2.484 1.00 0.00 O ATOM 212 CB ASN A 16 -3.551 -4.509 -3.503 1.00 0.00 C ATOM 213 CG ASN A 16 -2.369 -5.293 -4.055 1.00 0.00 C ATOM 214 OD1 ASN A 16 -1.051 -5.092 -3.603 1.00 0.00 O flip ATOM 215 ND2 ASN A 16 -2.560 -6.135 -4.938 1.00 0.00 N flip ATOM 0 H ASN A 16 -4.024 -1.596 -1.779 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.634 -3.842 -1.720 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.207 -5.189 -2.960 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.129 -4.104 -4.334 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.504 -6.304 -5.286 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.774 -6.662 -5.319 1.00 0.00 H new ATOM 222 N PRO A 17 -2.139 -1.939 -4.595 1.00 0.00 N ATOM 223 CA PRO A 17 -0.941 -1.646 -5.362 1.00 0.00 C ATOM 224 C PRO A 17 0.130 -0.724 -4.793 1.00 0.00 C ATOM 225 O PRO A 17 0.676 -0.999 -3.720 1.00 0.00 O ATOM 226 CB PRO A 17 -1.515 -1.161 -6.704 1.00 0.00 C ATOM 227 CG PRO A 17 -2.654 -2.134 -6.869 1.00 0.00 C ATOM 228 CD PRO A 17 -3.315 -1.981 -5.474 1.00 0.00 C ATOM 0 HA PRO A 17 -0.323 -2.543 -5.398 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.854 -0.126 -6.662 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.790 -1.227 -7.515 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.325 -1.862 -7.684 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.313 -3.151 -7.063 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.914 -1.073 -5.401 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.974 -2.817 -5.238 1.00 0.00 H new ATOM 236 N THR A 18 0.596 0.364 -5.605 1.00 0.00 N ATOM 237 CA THR A 18 1.863 1.011 -5.398 1.00 0.00 C ATOM 238 C THR A 18 1.903 1.815 -4.140 1.00 0.00 C ATOM 239 O THR A 18 1.034 1.702 -3.272 1.00 0.00 O ATOM 240 CB THR A 18 2.096 1.948 -6.625 1.00 0.00 C ATOM 241 OG1 THR A 18 2.073 1.192 -7.838 1.00 0.00 O ATOM 242 CG2 THR A 18 3.472 2.643 -6.512 1.00 0.00 C ATOM 0 H THR A 18 0.060 0.750 -6.382 1.00 0.00 H new ATOM 0 HA THR A 18 2.640 0.253 -5.302 1.00 0.00 H new ATOM 0 HB THR A 18 1.301 2.693 -6.636 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.219 1.791 -8.600 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.623 3.294 -7.373 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.506 3.237 -5.598 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.259 1.889 -6.484 1.00 0.00 H new ATOM 250 N CYS A 19 2.963 2.682 -3.963 1.00 0.00 N ATOM 251 CA CYS A 19 3.165 3.307 -2.734 1.00 0.00 C ATOM 252 C CYS A 19 2.726 4.705 -2.819 1.00 0.00 C ATOM 253 O CYS A 19 2.245 5.261 -1.825 1.00 0.00 O ATOM 254 CB CYS A 19 4.687 3.289 -2.478 1.00 0.00 C ATOM 255 SG CYS A 19 5.041 4.138 -0.935 1.00 0.00 S ATOM 0 H CYS A 19 3.645 2.918 -4.684 1.00 0.00 H new ATOM 0 HA CYS A 19 2.610 2.803 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.047 2.261 -2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.211 3.774 -3.301 1.00 0.00 H new ATOM 260 N ASP A 20 2.810 5.373 -4.005 1.00 0.00 N ATOM 261 CA ASP A 20 2.494 6.743 -4.041 1.00 0.00 C ATOM 262 C ASP A 20 3.607 7.574 -3.423 1.00 0.00 C ATOM 263 O ASP A 20 3.273 8.310 -2.517 1.00 0.00 O ATOM 264 CB ASP A 20 1.128 7.144 -3.433 1.00 0.00 C ATOM 265 CG ASP A 20 0.968 7.138 -1.906 1.00 0.00 C ATOM 266 OD1 ASP A 20 1.848 6.626 -1.191 1.00 0.00 O ATOM 267 OD2 ASP A 20 -0.044 7.695 -1.328 1.00 0.00 O ATOM 0 H ASP A 20 3.089 4.961 -4.895 1.00 0.00 H new ATOM 0 HA ASP A 20 2.398 6.960 -5.105 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.892 8.148 -3.786 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.373 6.475 -3.847 1.00 0.00 H new ATOM 272 N ASP A 21 4.869 7.461 -3.903 1.00 0.00 N ATOM 273 CA ASP A 21 5.826 8.428 -3.526 1.00 0.00 C ATOM 274 C ASP A 21 6.277 8.345 -2.079 1.00 0.00 C ATOM 275 O ASP A 21 6.256 7.252 -1.526 1.00 0.00 O ATOM 276 CB ASP A 21 5.369 9.840 -4.092 1.00 0.00 C ATOM 277 CG ASP A 21 6.544 10.814 -4.108 1.00 0.00 C ATOM 278 OD1 ASP A 21 7.426 10.617 -4.951 1.00 0.00 O ATOM 279 OD2 ASP A 21 6.539 11.799 -3.358 1.00 0.00 O ATOM 0 H ASP A 21 5.202 6.725 -4.526 1.00 0.00 H new ATOM 0 HA ASP A 21 6.784 8.214 -3.999 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.972 9.723 -5.100 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.564 10.242 -3.477 1.00 0.00 H new ATOM 284 N GLY A 22 6.692 9.451 -1.410 1.00 0.00 N ATOM 285 CA GLY A 22 6.977 9.289 -0.005 1.00 0.00 C ATOM 286 C GLY A 22 5.805 8.745 0.711 1.00 0.00 C ATOM 287 O GLY A 22 5.865 7.612 1.206 1.00 0.00 O ATOM 0 H GLY A 22 6.822 10.384 -1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.829 8.621 0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.258 10.250 0.426 1.00 0.00 H new ATOM 291 N VAL A 23 4.719 9.513 0.769 1.00 0.00 N ATOM 292 CA VAL A 23 3.511 9.135 1.542 1.00 0.00 C ATOM 293 C VAL A 23 2.985 7.795 1.070 1.00 0.00 C ATOM 294 O VAL A 23 3.515 7.373 0.045 1.00 0.00 O ATOM 295 CB VAL A 23 2.343 10.168 1.792 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.725 10.724 0.418 1.00 0.00 C ATOM 297 CG2 VAL A 23 1.233 9.451 2.611 1.00 0.00 C ATOM 0 H VAL A 23 4.639 10.410 0.290 1.00 0.00 H new ATOM 0 HA VAL A 23 3.919 9.098 2.552 1.00 0.00 H new ATOM 0 HB VAL A 23 2.743 11.025 2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.925 11.431 0.639 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.505 11.226 -0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.325 9.893 -0.163 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.413 10.144 2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.863 8.594 2.049 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.644 9.111 3.562 1.00 0.00 H new ATOM 307 N CYS A 24 2.005 7.112 1.703 1.00 0.00 N ATOM 308 CA CYS A 24 1.484 5.735 1.288 1.00 0.00 C ATOM 309 C CYS A 24 0.351 5.213 2.212 1.00 0.00 C ATOM 310 O CYS A 24 0.147 5.802 3.274 1.00 0.00 O ATOM 311 CB CYS A 24 2.590 4.664 1.605 1.00 0.00 C ATOM 312 SG CYS A 24 2.870 4.752 3.436 1.00 0.00 S ATOM 0 H CYS A 24 1.531 7.481 2.527 1.00 0.00 H new ATOM 0 HA CYS A 24 1.178 5.849 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.266 3.667 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.509 4.877 1.058 1.00 0.00 H new ATOM 317 N ASN A 25 -0.420 4.128 1.867 1.00 0.00 N ATOM 318 CA ASN A 25 -1.583 3.763 2.679 1.00 0.00 C ATOM 319 C ASN A 25 -2.531 2.916 1.830 1.00 0.00 C ATOM 320 O ASN A 25 -2.146 2.471 0.771 1.00 0.00 O ATOM 321 CB ASN A 25 -2.458 4.977 3.088 1.00 0.00 C ATOM 322 CG ASN A 25 -1.687 6.084 3.717 1.00 0.00 C ATOM 323 OD1 ASN A 25 -2.183 7.337 3.807 1.00 0.00 O flip ATOM 324 ND2 ASN A 25 -0.579 5.919 4.234 1.00 0.00 N flip ATOM 0 H ASN A 25 -0.249 3.527 1.061 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.177 3.266 3.560 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.970 5.359 2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.228 4.641 3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.136 5.001 4.208 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.106 6.701 4.687 1.00 0.00 H new ATOM 331 N CYS A 26 -3.803 2.785 2.246 1.00 0.00 N ATOM 332 CA CYS A 26 -4.822 2.165 1.361 1.00 0.00 C ATOM 333 C CYS A 26 -5.490 3.194 0.514 1.00 0.00 C ATOM 334 O CYS A 26 -5.061 4.305 0.604 1.00 0.00 O ATOM 335 CB CYS A 26 -5.783 1.431 2.344 1.00 0.00 C ATOM 336 SG CYS A 26 -4.855 0.593 3.678 1.00 0.00 S ATOM 0 H CYS A 26 -4.149 3.087 3.157 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.406 1.465 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.480 2.148 2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.378 0.700 1.797 1.00 0.00 H new ATOM 341 N ASN A 27 -6.585 2.899 -0.232 1.00 0.00 N ATOM 342 CA ASN A 27 -7.334 4.003 -0.923 1.00 0.00 C ATOM 343 C ASN A 27 -7.959 3.558 -2.200 1.00 0.00 C ATOM 344 O ASN A 27 -9.109 3.822 -2.473 1.00 0.00 O ATOM 345 CB ASN A 27 -6.571 5.269 -1.178 1.00 0.00 C ATOM 346 CG ASN A 27 -5.527 4.937 -2.189 1.00 0.00 C ATOM 347 OD1 ASN A 27 -5.786 5.010 -3.399 1.00 0.00 O ATOM 348 ND2 ASN A 27 -4.301 4.574 -1.809 1.00 0.00 N ATOM 0 H ASN A 27 -6.961 1.961 -0.373 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.098 4.249 -0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.232 6.053 -1.546 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.117 5.640 -0.259 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.592 4.361 -2.510 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.073 4.509 -0.817 1.00 0.00 H new ATOM 355 N VAL A 28 -7.153 2.826 -3.053 1.00 0.00 N ATOM 356 CA VAL A 28 -7.706 2.266 -4.262 1.00 0.00 C ATOM 357 C VAL A 28 -7.871 3.410 -5.239 1.00 0.00 C ATOM 358 O VAL A 28 -7.217 4.409 -5.230 1.00 0.00 O ATOM 359 CB VAL A 28 -9.017 1.415 -4.044 1.00 0.00 C ATOM 360 CG1 VAL A 28 -8.703 -0.025 -3.412 1.00 0.00 C ATOM 361 CG2 VAL A 28 -10.183 2.086 -3.264 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.892 3.338 -6.093 1.00 0.00 O ATOM 0 H VAL A 28 -6.162 2.638 -2.900 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.021 1.522 -4.669 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.389 1.317 -5.064 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.635 -0.575 -3.280 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.045 -0.580 -4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.215 0.100 -2.445 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.018 1.390 -3.188 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.844 2.356 -2.264 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.505 2.983 -3.792 1.00 0.00 H new