USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 182 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+ 174:sc= -0.404 (180deg=-0.549) USER MOD Single : A 8 MET CE :methyl -104:sc= -1.81 (180deg=-5.35!) USER MOD Single : A 9 HIS : no HD1:sc= -6.95! C(o=-6.9!,f=-10!) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= -1.51 (180deg=-2.1) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.066) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0205) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.129 K(o=-0.13,f=1.2) USER MOD Single : A 27 ASN : amide:sc= -0.405 K(o=-0.41,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.229 3.231 3.919 1.00 0.00 N ATOM 2 CA VAL A 1 -7.797 3.605 3.797 1.00 0.00 C ATOM 3 C VAL A 1 -7.479 4.115 2.396 1.00 0.00 C ATOM 4 O VAL A 1 -7.753 3.442 1.402 1.00 0.00 O ATOM 5 CB VAL A 1 -6.878 2.409 4.112 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.973 2.034 5.582 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.225 1.222 3.227 1.00 0.00 C ATOM 0 H1 VAL A 1 -9.396 2.793 4.848 1.00 0.00 H new ATOM 0 H2 VAL A 1 -9.819 4.082 3.827 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.476 2.555 3.168 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.615 4.399 4.521 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.849 2.700 3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.317 1.187 5.785 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.670 2.883 6.194 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.001 1.762 5.822 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.566 0.387 3.464 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.260 0.928 3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.098 1.499 2.180 1.00 0.00 H new ATOM 19 N GLY A 2 -6.901 5.309 2.323 1.00 0.00 N ATOM 20 CA GLY A 2 -6.556 5.889 1.038 1.00 0.00 C ATOM 21 C GLY A 2 -5.125 5.594 0.634 1.00 0.00 C ATOM 22 O GLY A 2 -4.673 4.451 0.714 1.00 0.00 O ATOM 0 H GLY A 2 -6.665 5.886 3.131 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.232 5.503 0.275 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.704 6.968 1.079 1.00 0.00 H new ATOM 26 N CYS A 3 -4.409 6.626 0.199 1.00 0.00 N ATOM 27 CA CYS A 3 -3.021 6.472 -0.219 1.00 0.00 C ATOM 28 C CYS A 3 -2.068 6.734 0.944 1.00 0.00 C ATOM 29 O CYS A 3 -0.961 6.197 0.986 1.00 0.00 O ATOM 30 CB CYS A 3 -2.707 7.421 -1.379 1.00 0.00 C ATOM 31 SG CYS A 3 -2.580 6.597 -3.000 1.00 0.00 S ATOM 0 H CYS A 3 -4.768 7.578 0.127 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.880 5.444 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.484 8.184 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.769 7.935 -1.170 1.00 0.00 H new ATOM 36 N GLU A 4 -2.504 7.565 1.887 1.00 0.00 N ATOM 37 CA GLU A 4 -1.686 7.898 3.050 1.00 0.00 C ATOM 38 C GLU A 4 -1.977 6.971 4.224 1.00 0.00 C ATOM 39 O GLU A 4 -1.426 7.137 5.313 1.00 0.00 O ATOM 40 CB GLU A 4 -1.933 9.344 3.466 1.00 0.00 C ATOM 41 CG GLU A 4 -0.764 9.976 4.203 1.00 0.00 C ATOM 42 CD GLU A 4 -1.179 11.174 5.036 1.00 0.00 C ATOM 43 OE1 GLU A 4 -2.257 11.741 4.763 1.00 0.00 O ATOM 44 OE2 GLU A 4 -0.425 11.544 5.960 1.00 0.00 O ATOM 0 H GLU A 4 -3.417 8.019 1.869 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.641 7.770 2.768 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.154 9.936 2.578 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.817 9.384 4.103 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.302 9.231 4.850 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.008 10.284 3.481 1.00 0.00 H new ATOM 51 N GLU A 5 -2.842 6.000 3.993 1.00 0.00 N ATOM 52 CA GLU A 5 -3.214 5.039 5.024 1.00 0.00 C ATOM 53 C GLU A 5 -2.767 3.626 4.653 1.00 0.00 C ATOM 54 O GLU A 5 -3.253 2.646 5.216 1.00 0.00 O ATOM 55 CB GLU A 5 -4.726 5.063 5.250 1.00 0.00 C ATOM 56 CG GLU A 5 -5.196 6.236 6.094 1.00 0.00 C ATOM 57 CD GLU A 5 -4.734 6.139 7.535 1.00 0.00 C ATOM 58 OE1 GLU A 5 -4.496 5.008 8.007 1.00 0.00 O ATOM 59 OE2 GLU A 5 -4.609 7.195 8.191 1.00 0.00 O ATOM 0 H GLU A 5 -3.304 5.853 3.096 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.707 5.326 5.945 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.229 5.097 4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.028 4.134 5.734 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.825 7.164 5.659 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.285 6.285 6.068 1.00 0.00 H new ATOM 66 N CYS A 6 -1.839 3.526 3.704 1.00 0.00 N ATOM 67 CA CYS A 6 -1.333 2.231 3.265 1.00 0.00 C ATOM 68 C CYS A 6 -0.281 1.686 4.226 1.00 0.00 C ATOM 69 O CYS A 6 -0.339 0.529 4.636 1.00 0.00 O ATOM 70 CB CYS A 6 -0.755 2.333 1.851 1.00 0.00 C ATOM 71 SG CYS A 6 -1.817 1.609 0.560 1.00 0.00 S ATOM 0 H CYS A 6 -1.424 4.326 3.226 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.172 1.535 3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.580 3.383 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.215 1.836 1.830 1.00 0.00 H new ATOM 76 N PRO A 7 0.688 2.521 4.608 1.00 0.00 N ATOM 77 CA PRO A 7 1.751 2.132 5.535 1.00 0.00 C ATOM 78 C PRO A 7 1.195 1.395 6.750 1.00 0.00 C ATOM 79 O PRO A 7 1.885 0.590 7.376 1.00 0.00 O ATOM 80 CB PRO A 7 2.363 3.473 5.941 1.00 0.00 C ATOM 81 CG PRO A 7 2.114 4.366 4.773 1.00 0.00 C ATOM 82 CD PRO A 7 0.807 3.915 4.173 1.00 0.00 C ATOM 0 HA PRO A 7 2.470 1.445 5.089 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.898 3.864 6.846 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.429 3.377 6.147 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.060 5.409 5.084 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.923 4.292 4.046 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.027 4.519 4.531 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.816 3.996 3.086 1.00 0.00 H new ATOM 90 N MET A 8 -0.066 1.674 7.065 1.00 0.00 N ATOM 91 CA MET A 8 -0.742 1.044 8.189 1.00 0.00 C ATOM 92 C MET A 8 -1.433 -0.243 7.750 1.00 0.00 C ATOM 93 O MET A 8 -1.526 -1.205 8.511 1.00 0.00 O ATOM 94 CB MET A 8 -1.779 2.002 8.774 1.00 0.00 C ATOM 95 CG MET A 8 -1.178 3.275 9.347 1.00 0.00 C ATOM 96 SD MET A 8 -1.398 4.698 8.261 1.00 0.00 S ATOM 97 CE MET A 8 0.289 5.286 8.129 1.00 0.00 C ATOM 0 H MET A 8 -0.643 2.339 6.551 1.00 0.00 H new ATOM 0 HA MET A 8 0.004 0.802 8.946 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.496 2.267 7.997 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.335 1.488 9.558 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.637 3.486 10.313 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.114 3.121 9.526 1.00 0.00 H new ATOM 0 HE1 MET A 8 0.414 6.174 8.748 1.00 0.00 H new ATOM 0 HE2 MET A 8 0.973 4.508 8.468 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.508 5.534 7.090 1.00 0.00 H new ATOM 107 N HIS A 9 -1.932 -0.240 6.518 1.00 0.00 N ATOM 108 CA HIS A 9 -2.634 -1.393 5.968 1.00 0.00 C ATOM 109 C HIS A 9 -1.722 -2.214 5.053 1.00 0.00 C ATOM 110 O HIS A 9 -1.077 -1.674 4.156 1.00 0.00 O ATOM 111 CB HIS A 9 -3.898 -0.914 5.234 1.00 0.00 C ATOM 112 CG HIS A 9 -3.814 -0.904 3.744 1.00 0.00 C ATOM 113 ND1 HIS A 9 -3.611 -2.035 2.983 1.00 0.00 N ATOM 114 CD2 HIS A 9 -3.938 0.116 2.877 1.00 0.00 C ATOM 115 CE1 HIS A 9 -3.611 -1.705 1.704 1.00 0.00 C ATOM 116 NE2 HIS A 9 -3.810 -0.402 1.611 1.00 0.00 N ATOM 0 H HIS A 9 -1.862 0.552 5.879 1.00 0.00 H new ATOM 0 HA HIS A 9 -2.932 -2.054 6.782 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.731 -1.552 5.529 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.133 0.095 5.573 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.107 1.152 3.129 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.472 -2.384 0.876 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.860 0.131 0.743 1.00 0.00 H new ATOM 125 N CYS A 10 -1.676 -3.524 5.296 1.00 0.00 N ATOM 126 CA CYS A 10 -0.843 -4.438 4.511 1.00 0.00 C ATOM 127 C CYS A 10 0.596 -4.427 5.015 1.00 0.00 C ATOM 128 O CYS A 10 1.422 -3.642 4.550 1.00 0.00 O ATOM 129 CB CYS A 10 -0.873 -4.078 3.021 1.00 0.00 C ATOM 130 SG CYS A 10 -0.863 -5.519 1.906 1.00 0.00 S ATOM 0 H CYS A 10 -2.210 -3.980 6.036 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.254 -5.440 4.633 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.764 -3.483 2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.012 -3.450 2.793 1.00 0.00 H new ATOM 135 N LYS A 11 0.889 -5.304 5.971 1.00 0.00 N ATOM 136 CA LYS A 11 2.229 -5.396 6.541 1.00 0.00 C ATOM 137 C LYS A 11 2.848 -6.762 6.261 1.00 0.00 C ATOM 138 O LYS A 11 2.339 -7.789 6.710 1.00 0.00 O ATOM 139 CB LYS A 11 2.183 -5.147 8.050 1.00 0.00 C ATOM 140 CG LYS A 11 1.827 -3.716 8.421 1.00 0.00 C ATOM 141 CD LYS A 11 3.030 -2.966 8.972 1.00 0.00 C ATOM 142 CE LYS A 11 3.248 -3.268 10.445 1.00 0.00 C ATOM 143 NZ LYS A 11 3.576 -4.701 10.676 1.00 0.00 N ATOM 0 H LYS A 11 0.217 -5.961 6.367 1.00 0.00 H new ATOM 0 HA LYS A 11 2.848 -4.632 6.071 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.454 -5.822 8.499 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.154 -5.394 8.480 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.444 -3.196 7.543 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.028 -3.720 9.163 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.921 -3.241 8.408 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.885 -1.894 8.837 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.056 -2.645 10.827 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.351 -3.006 11.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.930 -4.824 11.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.721 -5.278 10.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.306 -5.003 10.000 1.00 0.00 H new ATOM 157 N GLY A 12 3.948 -6.766 5.516 1.00 0.00 N ATOM 158 CA GLY A 12 4.619 -8.008 5.189 1.00 0.00 C ATOM 159 C GLY A 12 6.129 -7.885 5.258 1.00 0.00 C ATOM 160 O GLY A 12 6.710 -7.884 6.343 1.00 0.00 O ATOM 0 H GLY A 12 4.387 -5.929 5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.289 -8.788 5.875 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.328 -8.322 4.187 1.00 0.00 H new ATOM 164 N LYS A 13 6.764 -7.782 4.096 1.00 0.00 N ATOM 165 CA LYS A 13 8.211 -7.658 4.025 1.00 0.00 C ATOM 166 C LYS A 13 8.645 -7.091 2.679 1.00 0.00 C ATOM 167 O LYS A 13 9.510 -6.218 2.611 1.00 0.00 O ATOM 168 CB LYS A 13 8.866 -9.018 4.260 1.00 0.00 C ATOM 169 CG LYS A 13 10.385 -8.987 4.192 1.00 0.00 C ATOM 170 CD LYS A 13 10.969 -10.390 4.147 1.00 0.00 C ATOM 171 CE LYS A 13 10.653 -11.167 5.414 1.00 0.00 C ATOM 172 NZ LYS A 13 11.593 -12.304 5.619 1.00 0.00 N ATOM 0 H LYS A 13 6.296 -7.782 3.190 1.00 0.00 H new ATOM 0 HA LYS A 13 8.533 -6.967 4.804 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.563 -9.393 5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.493 -9.724 3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 13 10.700 -8.432 3.308 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.778 -8.456 5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.571 -10.923 3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.049 -10.331 4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.702 -10.497 6.272 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.632 -11.545 5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.343 -12.808 6.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.529 -12.957 4.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.565 -11.942 5.694 1.00 0.00 H new ATOM 186 N ASN A 14 8.029 -7.583 1.611 1.00 0.00 N ATOM 187 CA ASN A 14 8.335 -7.121 0.274 1.00 0.00 C ATOM 188 C ASN A 14 7.072 -6.599 -0.388 1.00 0.00 C ATOM 189 O ASN A 14 6.881 -6.740 -1.595 1.00 0.00 O ATOM 190 CB ASN A 14 8.947 -8.247 -0.561 1.00 0.00 C ATOM 191 CG ASN A 14 10.429 -8.425 -0.294 1.00 0.00 C ATOM 192 OD1 ASN A 14 10.889 -9.524 0.012 1.00 0.00 O ATOM 193 ND2 ASN A 14 11.185 -7.339 -0.409 1.00 0.00 N ATOM 0 H ASN A 14 7.311 -8.306 1.652 1.00 0.00 H new ATOM 0 HA ASN A 14 9.064 -6.314 0.340 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.427 -9.180 -0.344 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.794 -8.035 -1.619 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.189 -7.397 -0.241 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.761 -6.447 -0.665 1.00 0.00 H new ATOM 200 N ALA A 15 6.209 -5.998 0.423 1.00 0.00 N ATOM 201 CA ALA A 15 4.954 -5.454 -0.065 1.00 0.00 C ATOM 202 C ALA A 15 4.908 -3.941 0.109 1.00 0.00 C ATOM 203 O ALA A 15 4.619 -3.440 1.195 1.00 0.00 O ATOM 204 CB ALA A 15 3.781 -6.104 0.653 1.00 0.00 C ATOM 0 H ALA A 15 6.359 -5.876 1.425 1.00 0.00 H new ATOM 0 HA ALA A 15 4.881 -5.675 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.847 -5.686 0.277 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.796 -7.179 0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.859 -5.913 1.723 1.00 0.00 H new ATOM 210 N LYS A 16 5.192 -3.218 -0.967 1.00 0.00 N ATOM 211 CA LYS A 16 5.180 -1.761 -0.927 1.00 0.00 C ATOM 212 C LYS A 16 3.903 -1.210 -1.558 1.00 0.00 C ATOM 213 O LYS A 16 3.493 -1.647 -2.633 1.00 0.00 O ATOM 214 CB LYS A 16 6.408 -1.195 -1.641 1.00 0.00 C ATOM 215 CG LYS A 16 6.439 0.325 -1.703 1.00 0.00 C ATOM 216 CD LYS A 16 7.046 0.921 -0.444 1.00 0.00 C ATOM 217 CE LYS A 16 8.502 1.304 -0.654 1.00 0.00 C ATOM 218 NZ LYS A 16 9.424 0.180 -0.333 1.00 0.00 N ATOM 0 H LYS A 16 5.433 -3.615 -1.875 1.00 0.00 H new ATOM 0 HA LYS A 16 5.209 -1.452 0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.306 -1.547 -1.133 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.441 -1.591 -2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.015 0.643 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.426 0.706 -1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.477 1.801 -0.146 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.972 0.202 0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.651 1.611 -1.689 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.745 2.163 -0.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.409 0.502 -0.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.253 -0.142 0.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.255 -0.607 -0.992 1.00 0.00 H new ATOM 232 N PRO A 17 3.256 -0.238 -0.892 1.00 0.00 N ATOM 233 CA PRO A 17 2.020 0.374 -1.389 1.00 0.00 C ATOM 234 C PRO A 17 2.260 1.287 -2.586 1.00 0.00 C ATOM 235 O PRO A 17 3.275 1.981 -2.658 1.00 0.00 O ATOM 236 CB PRO A 17 1.523 1.186 -0.193 1.00 0.00 C ATOM 237 CG PRO A 17 2.754 1.511 0.580 1.00 0.00 C ATOM 238 CD PRO A 17 3.679 0.339 0.398 1.00 0.00 C ATOM 0 HA PRO A 17 1.311 -0.374 -1.742 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.007 2.091 -0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.817 0.614 0.409 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.212 2.430 0.215 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.523 1.666 1.634 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.723 0.652 0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.580 -0.380 1.211 1.00 0.00 H new ATOM 246 N THR A 18 1.316 1.284 -3.520 1.00 0.00 N ATOM 247 CA THR A 18 1.417 2.115 -4.714 1.00 0.00 C ATOM 248 C THR A 18 0.144 2.933 -4.911 1.00 0.00 C ATOM 249 O THR A 18 -0.950 2.484 -4.574 1.00 0.00 O ATOM 250 CB THR A 18 1.694 1.251 -5.943 1.00 0.00 C ATOM 251 OG1 THR A 18 2.214 2.034 -7.002 1.00 0.00 O ATOM 252 CG2 THR A 18 0.466 0.546 -6.453 1.00 0.00 C ATOM 0 H THR A 18 0.471 0.715 -3.473 1.00 0.00 H new ATOM 0 HA THR A 18 2.250 2.806 -4.582 1.00 0.00 H new ATOM 0 HB THR A 18 2.418 0.504 -5.619 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.386 1.461 -7.778 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.726 -0.052 -7.327 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.070 -0.104 -5.673 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.288 1.283 -6.729 1.00 0.00 H new ATOM 260 N CYS A 19 0.294 4.135 -5.456 1.00 0.00 N ATOM 261 CA CYS A 19 -0.847 5.012 -5.693 1.00 0.00 C ATOM 262 C CYS A 19 -1.238 5.018 -7.167 1.00 0.00 C ATOM 263 O CYS A 19 -0.461 5.436 -8.025 1.00 0.00 O ATOM 264 CB CYS A 19 -0.529 6.435 -5.231 1.00 0.00 C ATOM 265 SG CYS A 19 -0.596 6.664 -3.425 1.00 0.00 S ATOM 0 H CYS A 19 1.193 4.524 -5.742 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.689 4.630 -5.117 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.466 6.706 -5.584 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.232 7.123 -5.700 1.00 0.00 H new ATOM 270 N ASP A 20 -2.449 4.551 -7.452 1.00 0.00 N ATOM 271 CA ASP A 20 -2.953 4.501 -8.810 1.00 0.00 C ATOM 272 C ASP A 20 -4.319 5.168 -8.898 1.00 0.00 C ATOM 273 O ASP A 20 -5.324 4.605 -8.465 1.00 0.00 O ATOM 274 CB ASP A 20 -3.047 3.051 -9.280 1.00 0.00 C ATOM 275 CG ASP A 20 -2.917 2.919 -10.785 1.00 0.00 C ATOM 276 OD1 ASP A 20 -1.862 3.309 -11.327 1.00 0.00 O ATOM 277 OD2 ASP A 20 -3.872 2.425 -11.422 1.00 0.00 O ATOM 0 H ASP A 20 -3.101 4.200 -6.750 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.261 5.041 -9.457 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.265 2.465 -8.798 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.001 2.631 -8.963 1.00 0.00 H new ATOM 282 N ASP A 21 -4.352 6.377 -9.451 1.00 0.00 N ATOM 283 CA ASP A 21 -5.599 7.121 -9.582 1.00 0.00 C ATOM 284 C ASP A 21 -6.320 7.199 -8.240 1.00 0.00 C ATOM 285 O ASP A 21 -7.507 6.886 -8.137 1.00 0.00 O ATOM 286 CB ASP A 21 -6.503 6.467 -10.630 1.00 0.00 C ATOM 287 CG ASP A 21 -5.870 6.445 -12.007 1.00 0.00 C ATOM 288 OD1 ASP A 21 -4.718 5.976 -12.124 1.00 0.00 O ATOM 289 OD2 ASP A 21 -6.525 6.898 -12.969 1.00 0.00 O ATOM 0 H ASP A 21 -3.531 6.861 -9.815 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.361 8.134 -9.908 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.732 5.447 -10.322 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.449 7.006 -10.677 1.00 0.00 H new ATOM 294 N GLY A 22 -5.588 7.618 -7.215 1.00 0.00 N ATOM 295 CA GLY A 22 -6.154 7.734 -5.894 1.00 0.00 C ATOM 296 C GLY A 22 -6.536 6.392 -5.297 1.00 0.00 C ATOM 297 O GLY A 22 -7.301 6.330 -4.334 1.00 0.00 O ATOM 0 H GLY A 22 -4.605 7.880 -7.281 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.436 8.227 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.037 8.372 -5.937 1.00 0.00 H new ATOM 301 N VAL A 23 -6.002 5.315 -5.867 1.00 0.00 N ATOM 302 CA VAL A 23 -6.290 3.971 -5.383 1.00 0.00 C ATOM 303 C VAL A 23 -5.021 3.287 -4.883 1.00 0.00 C ATOM 304 O VAL A 23 -4.190 2.844 -5.677 1.00 0.00 O ATOM 305 CB VAL A 23 -6.925 3.107 -6.487 1.00 0.00 C ATOM 306 CG1 VAL A 23 -7.339 1.750 -5.938 1.00 0.00 C ATOM 307 CG2 VAL A 23 -8.113 3.824 -7.109 1.00 0.00 C ATOM 0 H VAL A 23 -5.367 5.349 -6.665 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.995 4.071 -4.558 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.180 2.943 -7.265 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.785 1.156 -6.735 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.463 1.233 -5.547 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.066 1.888 -5.138 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.549 3.198 -7.887 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.861 4.022 -6.341 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.782 4.767 -7.545 1.00 0.00 H new ATOM 317 N CYS A 24 -4.875 3.205 -3.564 1.00 0.00 N ATOM 318 CA CYS A 24 -3.705 2.575 -2.964 1.00 0.00 C ATOM 319 C CYS A 24 -3.793 1.055 -3.065 1.00 0.00 C ATOM 320 O CYS A 24 -4.880 0.481 -3.001 1.00 0.00 O ATOM 321 CB CYS A 24 -3.566 2.992 -1.498 1.00 0.00 C ATOM 322 SG CYS A 24 -1.847 3.024 -0.895 1.00 0.00 S ATOM 0 H CYS A 24 -5.551 3.566 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.825 2.909 -3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.003 3.982 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.144 2.306 -0.880 1.00 0.00 H new ATOM 327 N ASN A 25 -2.642 0.408 -3.223 1.00 0.00 N ATOM 328 CA ASN A 25 -2.590 -1.042 -3.331 1.00 0.00 C ATOM 329 C ASN A 25 -1.191 -1.562 -3.019 1.00 0.00 C ATOM 330 O ASN A 25 -0.208 -1.140 -3.628 1.00 0.00 O ATOM 331 CB ASN A 25 -3.014 -1.487 -4.728 1.00 0.00 C ATOM 332 CG ASN A 25 -4.308 -2.278 -4.717 1.00 0.00 C ATOM 333 OD1 ASN A 25 -5.376 -1.738 -4.431 1.00 0.00 O ATOM 334 ND2 ASN A 25 -4.217 -3.566 -5.028 1.00 0.00 N ATOM 0 H ASN A 25 -1.733 0.868 -3.279 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.283 -1.460 -2.601 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.133 -0.610 -5.365 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.224 -2.095 -5.168 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.054 -4.149 -5.036 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.310 -3.972 -5.259 1.00 0.00 H new ATOM 341 N CYS A 26 -1.113 -2.482 -2.068 1.00 0.00 N ATOM 342 CA CYS A 26 0.161 -3.070 -1.669 1.00 0.00 C ATOM 343 C CYS A 26 0.546 -4.211 -2.606 1.00 0.00 C ATOM 344 O CYS A 26 -0.238 -5.135 -2.827 1.00 0.00 O ATOM 345 CB CYS A 26 0.086 -3.579 -0.228 1.00 0.00 C ATOM 346 SG CYS A 26 -1.294 -4.727 0.086 1.00 0.00 S ATOM 0 H CYS A 26 -1.919 -2.839 -1.556 1.00 0.00 H new ATOM 0 HA CYS A 26 0.926 -2.296 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.023 -4.078 0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.006 -2.725 0.443 1.00 0.00 H new ATOM 351 N ASN A 27 1.753 -4.140 -3.157 1.00 0.00 N ATOM 352 CA ASN A 27 2.234 -5.168 -4.073 1.00 0.00 C ATOM 353 C ASN A 27 3.693 -5.519 -3.792 1.00 0.00 C ATOM 354 O ASN A 27 3.984 -6.442 -3.031 1.00 0.00 O ATOM 355 CB ASN A 27 2.067 -4.703 -5.522 1.00 0.00 C ATOM 356 CG ASN A 27 0.618 -4.707 -5.967 1.00 0.00 C ATOM 357 OD1 ASN A 27 -0.210 -5.435 -5.420 1.00 0.00 O ATOM 358 ND2 ASN A 27 0.304 -3.890 -6.966 1.00 0.00 N ATOM 0 H ASN A 27 2.415 -3.383 -2.986 1.00 0.00 H new ATOM 0 HA ASN A 27 1.637 -6.067 -3.918 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.474 -3.697 -5.627 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.647 -5.352 -6.178 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.656 -3.849 -7.309 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.023 -3.304 -7.390 1.00 0.00 H new ATOM 365 N VAL A 28 4.603 -4.780 -4.412 1.00 0.00 N ATOM 366 CA VAL A 28 6.031 -5.012 -4.234 1.00 0.00 C ATOM 367 C VAL A 28 6.762 -3.717 -3.894 1.00 0.00 C ATOM 368 O VAL A 28 7.304 -3.622 -2.773 1.00 0.00 O ATOM 369 CB VAL A 28 6.663 -5.627 -5.497 1.00 0.00 C ATOM 370 CG1 VAL A 28 8.100 -6.044 -5.226 1.00 0.00 C ATOM 371 CG2 VAL A 28 5.840 -6.809 -5.984 1.00 0.00 C ATOM 372 OXT VAL A 28 6.786 -2.810 -4.752 1.00 0.00 O ATOM 0 H VAL A 28 4.377 -4.012 -5.045 1.00 0.00 H new ATOM 0 HA VAL A 28 6.135 -5.713 -3.406 1.00 0.00 H new ATOM 0 HB VAL A 28 6.671 -4.871 -6.282 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.530 -6.476 -6.130 1.00 0.00 H new ATOM 0 HG12 VAL A 28 8.682 -5.172 -4.929 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.119 -6.783 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.302 -7.231 -6.877 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.798 -7.569 -5.204 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.830 -6.476 -6.221 1.00 0.00 H new TER 382 VAL A 28