USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 149 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 ASN : amide:sc= -0.0482 X(o=-0.048,f=-0.24) USER MOD Single : A 1 ASN N :NH3+ -124:sc= 0.0912 (180deg=-0.0582) USER MOD Single : A 10 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.0095) USER MOD Single : A 11 HIS : no HD1:sc= -1.87 X(o=-1.9,f=-1.6) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -150:sc= -0.0756 (180deg=-0.749) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -4.544 -6.455 -7.699 1.00 1.00 N ATOM 2 CA ASN A 1 -4.152 -5.537 -6.599 1.00 1.00 C ATOM 3 C ASN A 1 -4.661 -6.042 -5.252 1.00 1.00 C ATOM 4 O ASN A 1 -5.431 -6.999 -5.187 1.00 1.00 O ATOM 5 CB ASN A 1 -4.725 -4.149 -6.894 1.00 1.00 C ATOM 6 CG ASN A 1 -4.140 -3.537 -8.152 1.00 1.00 C ATOM 7 OD1 ASN A 1 -2.930 -3.583 -8.374 1.00 1.00 O ATOM 8 ND2 ASN A 1 -4.999 -2.959 -8.983 1.00 1.00 N ATOM 0 H1 ASN A 1 -3.694 -6.762 -8.214 1.00 1.00 H new ATOM 0 H2 ASN A 1 -5.028 -7.286 -7.302 1.00 1.00 H new ATOM 0 H3 ASN A 1 -5.185 -5.961 -8.352 1.00 1.00 H new ATOM 0 HA ASN A 1 -3.064 -5.490 -6.542 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -5.808 -4.221 -6.998 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -4.529 -3.491 -6.048 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -4.664 -2.530 -9.846 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -5.994 -2.944 -8.759 1.00 1.00 H new ATOM 17 N ASP A 2 -4.224 -5.389 -4.179 1.00 1.00 N ATOM 18 CA ASP A 2 -4.636 -5.770 -2.832 1.00 1.00 C ATOM 19 C ASP A 2 -5.294 -4.596 -2.112 1.00 1.00 C ATOM 20 O ASP A 2 -4.839 -3.456 -2.224 1.00 1.00 O ATOM 21 CB ASP A 2 -3.431 -6.266 -2.030 1.00 1.00 C ATOM 22 CG ASP A 2 -2.938 -7.619 -2.503 1.00 1.00 C ATOM 23 OD1 ASP A 2 -3.659 -8.618 -2.304 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.828 -7.678 -3.076 1.00 1.00 O ATOM 0 H ASP A 2 -3.585 -4.594 -4.216 1.00 1.00 H new ATOM 0 HA ASP A 2 -5.365 -6.576 -2.915 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.622 -5.540 -2.109 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.701 -6.329 -0.976 1.00 1.00 H new ATOM 29 N PRO A 3 -6.373 -4.856 -1.354 1.00 1.00 N ATOM 30 CA PRO A 3 -7.086 -3.811 -0.612 1.00 1.00 C ATOM 31 C PRO A 3 -6.186 -3.109 0.386 1.00 1.00 C ATOM 32 O PRO A 3 -6.264 -1.897 0.573 1.00 1.00 O ATOM 33 CB PRO A 3 -8.205 -4.568 0.113 1.00 1.00 C ATOM 34 CG PRO A 3 -7.777 -5.996 0.107 1.00 1.00 C ATOM 35 CD PRO A 3 -6.981 -6.181 -1.152 1.00 1.00 C ATOM 0 HA PRO A 3 -7.455 -3.026 -1.272 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.334 -4.200 1.131 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.160 -4.441 -0.396 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.176 -6.228 0.987 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.639 -6.662 0.126 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.226 -6.959 -1.042 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.614 -6.467 -1.992 1.00 1.00 H new ATOM 43 N CYS A 4 -5.324 -3.886 1.015 1.00 1.00 N ATOM 44 CA CYS A 4 -4.383 -3.355 1.994 1.00 1.00 C ATOM 45 C CYS A 4 -3.508 -2.284 1.355 1.00 1.00 C ATOM 46 O CYS A 4 -3.649 -1.092 1.642 1.00 1.00 O ATOM 47 CB CYS A 4 -3.528 -4.496 2.567 1.00 1.00 C ATOM 48 SG CYS A 4 -1.920 -3.985 3.261 1.00 1.00 S ATOM 0 H CYS A 4 -5.253 -4.893 0.867 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.936 -2.895 2.813 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.099 -5.001 3.347 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.350 -5.227 1.778 1.00 1.00 H new ATOM 53 N GLU A 5 -2.614 -2.711 0.471 1.00 1.00 N ATOM 54 CA GLU A 5 -1.732 -1.787 -0.222 1.00 1.00 C ATOM 55 C GLU A 5 -2.545 -0.678 -0.883 1.00 1.00 C ATOM 56 O GLU A 5 -2.085 0.460 -1.006 1.00 1.00 O ATOM 57 CB GLU A 5 -0.898 -2.537 -1.261 1.00 1.00 C ATOM 58 CG GLU A 5 0.553 -2.716 -0.855 1.00 1.00 C ATOM 59 CD GLU A 5 1.519 -2.061 -1.824 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.730 -0.835 -1.712 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.062 -2.773 -2.694 1.00 1.00 O ATOM 0 H GLU A 5 -2.483 -3.691 0.219 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.056 -1.332 0.502 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.343 -3.517 -1.434 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.939 -1.997 -2.207 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.702 -2.295 0.140 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.778 -3.780 -0.788 1.00 1.00 H new ATOM 68 N GLU A 6 -3.768 -1.015 -1.286 1.00 1.00 N ATOM 69 CA GLU A 6 -4.655 -0.048 -1.917 1.00 1.00 C ATOM 70 C GLU A 6 -5.127 0.983 -0.902 1.00 1.00 C ATOM 71 O GLU A 6 -5.245 2.167 -1.213 1.00 1.00 O ATOM 72 CB GLU A 6 -5.858 -0.755 -2.546 1.00 1.00 C ATOM 73 CG GLU A 6 -5.622 -1.193 -3.983 1.00 1.00 C ATOM 74 CD GLU A 6 -6.773 -0.830 -4.901 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.775 -1.575 -4.920 1.00 1.00 O ATOM 76 OE2 GLU A 6 -6.672 0.201 -5.598 1.00 1.00 O ATOM 0 H GLU A 6 -4.164 -1.949 -1.186 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.100 0.464 -2.703 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -6.111 -1.629 -1.945 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.719 -0.087 -2.515 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -4.707 -0.731 -4.354 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.468 -2.272 -4.009 1.00 1.00 H new ATOM 83 N VAL A 7 -5.383 0.526 0.318 1.00 1.00 N ATOM 84 CA VAL A 7 -5.827 1.408 1.383 1.00 1.00 C ATOM 85 C VAL A 7 -4.715 2.377 1.753 1.00 1.00 C ATOM 86 O VAL A 7 -4.962 3.551 2.030 1.00 1.00 O ATOM 87 CB VAL A 7 -6.262 0.614 2.628 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.521 1.540 3.809 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.494 -0.225 2.323 1.00 1.00 C ATOM 0 H VAL A 7 -5.290 -0.452 0.592 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.691 1.964 1.018 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.446 -0.055 2.901 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.827 0.950 4.673 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.610 2.089 4.048 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.312 2.244 3.552 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.787 -0.779 3.215 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.312 0.427 2.016 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.267 -0.925 1.519 1.00 1.00 H new ATOM 99 N CYS A 8 -3.485 1.876 1.742 1.00 1.00 N ATOM 100 CA CYS A 8 -2.326 2.700 2.063 1.00 1.00 C ATOM 101 C CYS A 8 -2.130 3.778 1.014 1.00 1.00 C ATOM 102 O CYS A 8 -2.234 4.971 1.300 1.00 1.00 O ATOM 103 CB CYS A 8 -1.056 1.853 2.139 1.00 1.00 C ATOM 104 SG CYS A 8 -1.007 0.678 3.523 1.00 1.00 S ATOM 0 H CYS A 8 -3.265 0.906 1.515 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.512 3.160 3.033 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.949 1.299 1.206 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.196 2.518 2.215 1.00 1.00 H new ATOM 109 N ILE A 9 -1.841 3.346 -0.208 1.00 1.00 N ATOM 110 CA ILE A 9 -1.621 4.269 -1.309 1.00 1.00 C ATOM 111 C ILE A 9 -2.777 5.261 -1.429 1.00 1.00 C ATOM 112 O ILE A 9 -2.568 6.450 -1.664 1.00 1.00 O ATOM 113 CB ILE A 9 -1.430 3.506 -2.634 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.093 2.761 -2.613 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.502 4.454 -3.823 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.236 1.268 -2.788 1.00 1.00 C ATOM 0 H ILE A 9 -1.754 2.361 -0.459 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.709 4.828 -1.099 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.237 2.781 -2.740 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.545 3.153 -3.405 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.412 2.962 -1.668 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.364 3.891 -4.746 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.475 4.944 -3.839 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.718 5.206 -3.736 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.749 0.803 -2.763 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.848 0.864 -1.982 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.713 1.058 -3.746 1.00 1.00 H new ATOM 128 N GLN A 10 -3.997 4.766 -1.255 1.00 1.00 N ATOM 129 CA GLN A 10 -5.179 5.615 -1.335 1.00 1.00 C ATOM 130 C GLN A 10 -5.312 6.488 -0.089 1.00 1.00 C ATOM 131 O GLN A 10 -5.993 7.513 -0.111 1.00 1.00 O ATOM 132 CB GLN A 10 -6.440 4.769 -1.516 1.00 1.00 C ATOM 133 CG GLN A 10 -6.578 4.171 -2.907 1.00 1.00 C ATOM 134 CD GLN A 10 -7.991 3.710 -3.207 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.217 2.552 -3.559 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.952 4.617 -3.068 1.00 1.00 N ATOM 0 H GLN A 10 -4.193 3.785 -1.058 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.063 6.265 -2.202 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.435 3.963 -0.782 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.314 5.386 -1.306 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.276 4.911 -3.648 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.896 3.326 -3.004 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.719 5.566 -2.774 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.922 4.365 -3.255 1.00 1.00 H new ATOM 145 N HIS A 11 -4.660 6.078 0.997 1.00 1.00 N ATOM 146 CA HIS A 11 -4.714 6.831 2.245 1.00 1.00 C ATOM 147 C HIS A 11 -3.740 8.003 2.220 1.00 1.00 C ATOM 148 O HIS A 11 -4.095 9.130 2.568 1.00 1.00 O ATOM 149 CB HIS A 11 -4.400 5.918 3.433 1.00 1.00 C ATOM 150 CG HIS A 11 -5.618 5.330 4.074 1.00 1.00 C ATOM 151 ND1 HIS A 11 -5.567 4.543 5.206 1.00 1.00 N ATOM 152 CD2 HIS A 11 -6.927 5.420 3.739 1.00 1.00 C ATOM 153 CE1 HIS A 11 -6.792 4.173 5.538 1.00 1.00 C ATOM 154 NE2 HIS A 11 -7.634 4.692 4.664 1.00 1.00 N ATOM 0 H HIS A 11 -4.091 5.232 1.037 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.724 7.225 2.355 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.750 5.110 3.098 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.844 6.485 4.180 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.338 5.963 2.901 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -7.058 3.552 6.381 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -8.647 4.572 4.674 1.00 1.00 H new ATOM 163 N THR A 12 -2.510 7.727 1.808 1.00 1.00 N ATOM 164 CA THR A 12 -1.474 8.754 1.738 1.00 1.00 C ATOM 165 C THR A 12 -0.780 8.741 0.380 1.00 1.00 C ATOM 166 O THR A 12 -0.445 9.789 -0.173 1.00 1.00 O ATOM 167 CB THR A 12 -0.448 8.543 2.860 1.00 1.00 C ATOM 168 OG1 THR A 12 0.163 9.770 3.217 1.00 1.00 O ATOM 169 CG2 THR A 12 0.659 7.562 2.515 1.00 1.00 C ATOM 0 H THR A 12 -2.203 6.799 1.516 1.00 1.00 H new ATOM 0 HA THR A 12 -1.948 9.727 1.866 1.00 1.00 H new ATOM 0 HB THR A 12 -1.023 8.124 3.686 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.812 9.615 3.935 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.341 7.470 3.361 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.225 6.587 2.292 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.207 7.923 1.645 1.00 1.00 H new ATOM 177 N GLY A 13 -0.553 7.543 -0.137 1.00 1.00 N ATOM 178 CA GLY A 13 0.116 7.389 -1.407 1.00 1.00 C ATOM 179 C GLY A 13 1.510 6.825 -1.240 1.00 1.00 C ATOM 180 O GLY A 13 2.357 6.954 -2.125 1.00 1.00 O ATOM 0 H GLY A 13 -0.825 6.667 0.308 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.469 6.730 -2.049 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.172 8.355 -1.908 1.00 1.00 H new ATOM 184 N ASP A 14 1.746 6.202 -0.090 1.00 1.00 N ATOM 185 CA ASP A 14 3.027 5.617 0.228 1.00 1.00 C ATOM 186 C ASP A 14 3.089 4.172 -0.242 1.00 1.00 C ATOM 187 O ASP A 14 2.915 3.231 0.538 1.00 1.00 O ATOM 188 CB ASP A 14 3.240 5.708 1.725 1.00 1.00 C ATOM 189 CG ASP A 14 2.157 4.998 2.516 1.00 1.00 C ATOM 190 OD1 ASP A 14 1.149 4.585 1.906 1.00 1.00 O ATOM 191 OD2 ASP A 14 2.319 4.857 3.747 1.00 1.00 O ATOM 0 H ASP A 14 1.047 6.093 0.644 1.00 1.00 H new ATOM 0 HA ASP A 14 3.819 6.161 -0.287 1.00 1.00 H new ATOM 0 HB2 ASP A 14 4.209 5.277 1.977 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.271 6.757 2.020 1.00 1.00 H new ATOM 196 N VAL A 15 3.334 4.018 -1.531 1.00 1.00 N ATOM 197 CA VAL A 15 3.417 2.707 -2.151 1.00 1.00 C ATOM 198 C VAL A 15 4.482 1.846 -1.498 1.00 1.00 C ATOM 199 O VAL A 15 4.170 0.889 -0.796 1.00 1.00 O ATOM 200 CB VAL A 15 3.712 2.831 -3.654 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.783 1.460 -4.312 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.673 3.705 -4.337 1.00 1.00 C ATOM 0 H VAL A 15 3.481 4.795 -2.176 1.00 1.00 H new ATOM 0 HA VAL A 15 2.449 2.226 -2.011 1.00 1.00 H new ATOM 0 HB VAL A 15 4.686 3.308 -3.767 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.993 1.577 -5.375 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.577 0.874 -3.848 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.830 0.946 -4.185 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.902 3.779 -5.400 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.685 3.264 -4.208 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.686 4.700 -3.893 1.00 1.00 H new ATOM 212 N LYS A 16 5.741 2.186 -1.735 1.00 1.00 N ATOM 213 CA LYS A 16 6.853 1.433 -1.166 1.00 1.00 C ATOM 214 C LYS A 16 6.650 1.206 0.328 1.00 1.00 C ATOM 215 O LYS A 16 7.139 0.223 0.887 1.00 1.00 O ATOM 216 CB LYS A 16 8.174 2.164 -1.412 1.00 1.00 C ATOM 217 CG LYS A 16 8.102 3.660 -1.142 1.00 1.00 C ATOM 218 CD LYS A 16 9.008 4.068 0.010 1.00 1.00 C ATOM 219 CE LYS A 16 10.238 4.812 -0.483 1.00 1.00 C ATOM 220 NZ LYS A 16 10.884 4.118 -1.631 1.00 1.00 N ATOM 0 H LYS A 16 6.019 2.977 -2.316 1.00 1.00 H new ATOM 0 HA LYS A 16 6.890 0.462 -1.659 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.945 1.726 -0.779 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.481 2.004 -2.446 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.388 4.206 -2.041 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.074 3.939 -0.913 1.00 1.00 H new ATOM 0 HD2 LYS A 16 8.453 4.700 0.704 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.316 3.181 0.563 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.956 5.822 -0.781 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.955 4.909 0.332 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.906 4.308 -1.621 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 10.721 3.094 -1.554 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.476 4.467 -2.522 1.00 1.00 H new ATOM 234 N ALA A 17 5.921 2.113 0.968 1.00 1.00 N ATOM 235 CA ALA A 17 5.656 1.997 2.391 1.00 1.00 C ATOM 236 C ALA A 17 4.792 0.782 2.681 1.00 1.00 C ATOM 237 O ALA A 17 5.195 -0.107 3.432 1.00 1.00 O ATOM 238 CB ALA A 17 4.999 3.257 2.924 1.00 1.00 C ATOM 0 H ALA A 17 5.506 2.932 0.524 1.00 1.00 H new ATOM 0 HA ALA A 17 6.611 1.869 2.901 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.811 3.145 3.992 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.659 4.109 2.759 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.055 3.423 2.405 1.00 1.00 H new ATOM 244 N CYS A 18 3.609 0.728 2.076 1.00 1.00 N ATOM 245 CA CYS A 18 2.731 -0.416 2.291 1.00 1.00 C ATOM 246 C CYS A 18 3.304 -1.649 1.619 1.00 1.00 C ATOM 247 O CYS A 18 3.068 -2.776 2.045 1.00 1.00 O ATOM 248 CB CYS A 18 1.341 -0.145 1.750 1.00 1.00 C ATOM 249 SG CYS A 18 0.013 -0.899 2.754 1.00 1.00 S ATOM 0 H CYS A 18 3.243 1.444 1.448 1.00 1.00 H new ATOM 0 HA CYS A 18 2.659 -0.587 3.365 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.182 0.932 1.700 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.276 -0.524 0.730 1.00 1.00 H new ATOM 254 N GLU A 19 4.058 -1.415 0.558 1.00 1.00 N ATOM 255 CA GLU A 19 4.682 -2.497 -0.195 1.00 1.00 C ATOM 256 C GLU A 19 5.439 -3.433 0.737 1.00 1.00 C ATOM 257 O GLU A 19 5.345 -4.655 0.623 1.00 1.00 O ATOM 258 CB GLU A 19 5.635 -1.932 -1.240 1.00 1.00 C ATOM 259 CG GLU A 19 4.938 -1.357 -2.449 1.00 1.00 C ATOM 260 CD GLU A 19 5.351 -2.029 -3.744 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.339 -3.277 -3.796 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.686 -1.307 -4.707 1.00 1.00 O ATOM 0 H GLU A 19 4.255 -0.482 0.195 1.00 1.00 H new ATOM 0 HA GLU A 19 3.895 -3.061 -0.696 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.245 -1.155 -0.780 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.314 -2.721 -1.564 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.860 -1.456 -2.322 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.154 -0.291 -2.514 1.00 1.00 H new ATOM 269 N GLU A 20 6.187 -2.843 1.660 1.00 1.00 N ATOM 270 CA GLU A 20 6.965 -3.612 2.623 1.00 1.00 C ATOM 271 C GLU A 20 6.175 -3.838 3.909 1.00 1.00 C ATOM 272 O GLU A 20 6.357 -4.847 4.590 1.00 1.00 O ATOM 273 CB GLU A 20 8.278 -2.893 2.938 1.00 1.00 C ATOM 274 CG GLU A 20 9.051 -2.468 1.700 1.00 1.00 C ATOM 275 CD GLU A 20 10.249 -1.600 2.032 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.065 -0.567 2.710 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.371 -1.951 1.613 1.00 1.00 O ATOM 0 H GLU A 20 6.272 -1.832 1.762 1.00 1.00 H new ATOM 0 HA GLU A 20 7.186 -4.583 2.180 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.064 -2.012 3.543 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.906 -3.549 3.541 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.387 -3.355 1.163 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.386 -1.923 1.030 1.00 1.00 H new ATOM 284 N ALA A 21 5.301 -2.891 4.238 1.00 1.00 N ATOM 285 CA ALA A 21 4.488 -2.988 5.447 1.00 1.00 C ATOM 286 C ALA A 21 3.312 -3.948 5.263 1.00 1.00 C ATOM 287 O ALA A 21 2.671 -4.347 6.235 1.00 1.00 O ATOM 288 CB ALA A 21 3.984 -1.610 5.850 1.00 1.00 C ATOM 0 H ALA A 21 5.138 -2.049 3.686 1.00 1.00 H new ATOM 0 HA ALA A 21 5.119 -3.388 6.241 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.379 -1.694 6.753 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.833 -0.954 6.042 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.379 -1.194 5.045 1.00 1.00 H new ATOM 294 N CYS A 22 3.030 -4.313 4.015 1.00 1.00 N ATOM 295 CA CYS A 22 1.929 -5.224 3.717 1.00 1.00 C ATOM 296 C CYS A 22 2.452 -6.570 3.223 1.00 1.00 C ATOM 297 O CYS A 22 1.815 -7.603 3.424 1.00 1.00 O ATOM 298 CB CYS A 22 0.994 -4.610 2.669 1.00 1.00 C ATOM 299 SG CYS A 22 -0.641 -5.409 2.582 1.00 1.00 S ATOM 0 H CYS A 22 3.547 -3.993 3.196 1.00 1.00 H new ATOM 0 HA CYS A 22 1.370 -5.388 4.639 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.859 -3.552 2.892 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.470 -4.671 1.691 1.00 1.00 H new ATOM 304 N GLN A 23 3.614 -6.550 2.579 1.00 1.00 N ATOM 305 CA GLN A 23 4.220 -7.771 2.059 1.00 1.00 C ATOM 306 C GLN A 23 5.649 -7.928 2.568 1.00 1.00 C ATOM 307 O GLN A 23 5.971 -9.010 3.103 1.00 1.00 O ATOM 308 CB GLN A 23 4.208 -7.760 0.530 1.00 1.00 C ATOM 309 CG GLN A 23 2.863 -7.380 -0.065 1.00 1.00 C ATOM 310 CD GLN A 23 2.886 -7.342 -1.581 1.00 1.00 C ATOM 311 OE1 GLN A 23 3.336 -8.286 -2.230 1.00 1.00 O ATOM 312 NE2 GLN A 23 2.397 -6.248 -2.153 1.00 1.00 N ATOM 313 OXT GLN A 23 6.436 -6.969 2.426 1.00 1.00 O ATOM 0 H GLN A 23 4.155 -5.703 2.405 1.00 1.00 H new ATOM 0 HA GLN A 23 3.633 -8.618 2.413 1.00 1.00 H new ATOM 0 HB2 GLN A 23 4.964 -7.060 0.174 1.00 1.00 H new ATOM 0 HB3 GLN A 23 4.491 -8.748 0.166 1.00 1.00 H new ATOM 0 HG2 GLN A 23 2.109 -8.094 0.265 1.00 1.00 H new ATOM 0 HG3 GLN A 23 2.565 -6.403 0.315 1.00 1.00 H new ATOM 0 HE21 GLN A 23 2.034 -5.489 -1.576 1.00 1.00 H new ATOM 0 HE22 GLN A 23 2.384 -6.166 -3.170 1.00 1.00 H new TER 322 GLN A 23