USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 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 ALA N :NH3+ -141:sc= 0 (180deg=-0.523) USER MOD Single : A 3 MET CE :methyl -109:sc= -1.08 (180deg=-2.71!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= -3.01! C(o=-3!,f=-4!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0539 USER MOD Single : A 20 GLN : amide:sc= -0.325 K(o=-0.32,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.138 -10.656 -19.536 1.00 0.00 N ATOM 2 CA ALA A 1 13.675 -9.390 -18.909 1.00 0.00 C ATOM 3 C ALA A 1 12.287 -9.006 -19.412 1.00 0.00 C ATOM 4 O ALA A 1 12.143 -8.080 -20.211 1.00 0.00 O ATOM 5 CB ALA A 1 14.663 -8.267 -19.191 1.00 0.00 C ATOM 0 H1 ALA A 1 14.642 -11.229 -18.830 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.318 -11.187 -19.892 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.779 -10.438 -20.326 1.00 0.00 H new ATOM 0 HA ALA A 1 13.617 -9.549 -17.832 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.310 -7.347 -18.726 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.639 -8.530 -18.782 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.749 -8.119 -20.268 1.00 0.00 H new ATOM 13 N PRO A 2 11.240 -9.710 -18.950 1.00 0.00 N ATOM 14 CA PRO A 2 9.863 -9.429 -19.361 1.00 0.00 C ATOM 15 C PRO A 2 9.326 -8.145 -18.734 1.00 0.00 C ATOM 16 O PRO A 2 9.536 -7.891 -17.547 1.00 0.00 O ATOM 17 CB PRO A 2 9.089 -10.641 -18.844 1.00 0.00 C ATOM 18 CG PRO A 2 9.868 -11.100 -17.663 1.00 0.00 C ATOM 19 CD PRO A 2 11.312 -10.832 -17.992 1.00 0.00 C ATOM 0 HA PRO A 2 9.777 -9.279 -20.437 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.069 -10.373 -18.568 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.019 -11.421 -19.602 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.566 -10.563 -16.763 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.701 -12.160 -17.473 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.884 -10.566 -17.103 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.793 -11.706 -18.431 1.00 0.00 H new ATOM 27 N MET A 3 8.630 -7.342 -19.532 1.00 0.00 N ATOM 28 CA MET A 3 8.062 -6.083 -19.030 1.00 0.00 C ATOM 29 C MET A 3 6.781 -6.349 -18.241 1.00 0.00 C ATOM 30 O MET A 3 5.790 -6.831 -18.790 1.00 0.00 O ATOM 31 CB MET A 3 7.802 -5.070 -20.169 1.00 0.00 C ATOM 32 CG MET A 3 6.463 -5.233 -20.890 1.00 0.00 C ATOM 33 SD MET A 3 6.267 -6.858 -21.649 1.00 0.00 S ATOM 34 CE MET A 3 4.553 -7.205 -21.263 1.00 0.00 C ATOM 0 H MET A 3 8.444 -7.531 -20.517 1.00 0.00 H new ATOM 0 HA MET A 3 8.799 -5.637 -18.362 1.00 0.00 H new ATOM 0 HB2 MET A 3 7.855 -4.062 -19.757 1.00 0.00 H new ATOM 0 HB3 MET A 3 8.604 -5.157 -20.902 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.652 -5.069 -20.181 1.00 0.00 H new ATOM 0 HG3 MET A 3 6.374 -4.465 -21.659 1.00 0.00 H new ATOM 0 HE1 MET A 3 4.502 -7.991 -20.510 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.077 -6.303 -20.879 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.036 -7.532 -22.165 1.00 0.00 H new ATOM 44 N GLN A 4 6.813 -6.040 -16.948 1.00 0.00 N ATOM 45 CA GLN A 4 5.663 -6.254 -16.087 1.00 0.00 C ATOM 46 C GLN A 4 4.982 -4.932 -15.739 1.00 0.00 C ATOM 47 O GLN A 4 5.577 -3.862 -15.862 1.00 0.00 O ATOM 48 CB GLN A 4 6.086 -6.978 -14.805 1.00 0.00 C ATOM 49 CG GLN A 4 4.947 -7.177 -13.833 1.00 0.00 C ATOM 50 CD GLN A 4 5.267 -8.191 -12.752 1.00 0.00 C ATOM 51 OE1 GLN A 4 5.205 -9.399 -12.980 1.00 0.00 O ATOM 52 NE2 GLN A 4 5.610 -7.702 -11.565 1.00 0.00 N ATOM 0 H GLN A 4 7.625 -5.641 -16.477 1.00 0.00 H new ATOM 0 HA GLN A 4 4.949 -6.874 -16.629 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.507 -7.949 -15.065 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.877 -6.408 -14.317 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.701 -6.222 -13.368 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.062 -7.502 -14.379 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.648 -6.693 -11.421 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.835 -8.336 -10.798 1.00 0.00 H new ATOM 61 N ALA A 5 3.732 -5.022 -15.295 1.00 0.00 N ATOM 62 CA ALA A 5 2.961 -3.849 -14.916 1.00 0.00 C ATOM 63 C ALA A 5 3.103 -3.584 -13.420 1.00 0.00 C ATOM 64 O ALA A 5 2.575 -4.332 -12.598 1.00 0.00 O ATOM 65 CB ALA A 5 1.498 -4.037 -15.285 1.00 0.00 C ATOM 0 H ALA A 5 3.231 -5.904 -15.189 1.00 0.00 H new ATOM 0 HA ALA A 5 3.347 -2.987 -15.460 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.933 -3.151 -14.995 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.411 -4.187 -16.361 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.100 -4.908 -14.763 1.00 0.00 H new ATOM 71 N PRO A 6 3.820 -2.514 -13.046 1.00 0.00 N ATOM 72 CA PRO A 6 4.031 -2.152 -11.642 1.00 0.00 C ATOM 73 C PRO A 6 2.762 -1.699 -10.967 1.00 0.00 C ATOM 74 O PRO A 6 1.954 -0.967 -11.538 1.00 0.00 O ATOM 75 CB PRO A 6 5.043 -1.012 -11.718 1.00 0.00 C ATOM 76 CG PRO A 6 4.771 -0.405 -13.039 1.00 0.00 C ATOM 77 CD PRO A 6 4.480 -1.564 -13.951 1.00 0.00 C ATOM 0 HA PRO A 6 4.373 -3.000 -11.049 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.903 -0.295 -10.909 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.067 -1.378 -11.646 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.925 0.281 -12.991 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.627 0.169 -13.393 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.834 -1.277 -14.781 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.390 -1.980 -14.384 1.00 0.00 H new ATOM 85 N VAL A 7 2.601 -2.155 -9.744 1.00 0.00 N ATOM 86 CA VAL A 7 1.441 -1.823 -8.958 1.00 0.00 C ATOM 87 C VAL A 7 1.694 -0.632 -8.103 1.00 0.00 C ATOM 88 O VAL A 7 2.536 -0.652 -7.204 1.00 0.00 O ATOM 89 CB VAL A 7 0.977 -2.918 -7.973 1.00 0.00 C ATOM 90 CG1 VAL A 7 -0.539 -2.957 -7.896 1.00 0.00 C ATOM 91 CG2 VAL A 7 1.540 -4.282 -8.303 1.00 0.00 C ATOM 0 H VAL A 7 3.269 -2.763 -9.271 1.00 0.00 H new ATOM 0 HA VAL A 7 0.674 -1.665 -9.716 1.00 0.00 H new ATOM 0 HB VAL A 7 1.373 -2.652 -6.993 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.848 -3.734 -7.197 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.911 -1.992 -7.552 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.948 -3.173 -8.883 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.179 -5.010 -7.577 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.219 -4.576 -9.302 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.629 -4.244 -8.269 1.00 0.00 H new ATOM 101 N GLN A 8 0.927 0.378 -8.345 1.00 0.00 N ATOM 102 CA GLN A 8 1.026 1.567 -7.549 1.00 0.00 C ATOM 103 C GLN A 8 0.540 1.202 -6.177 1.00 0.00 C ATOM 104 O GLN A 8 -0.581 0.721 -6.006 1.00 0.00 O ATOM 105 CB GLN A 8 0.164 2.719 -8.057 1.00 0.00 C ATOM 106 CG GLN A 8 -1.234 2.345 -8.546 1.00 0.00 C ATOM 107 CD GLN A 8 -1.230 1.609 -9.871 1.00 0.00 C ATOM 108 OE1 GLN A 8 -0.336 1.795 -10.696 1.00 0.00 O ATOM 109 NE2 GLN A 8 -2.234 0.766 -10.083 1.00 0.00 N ATOM 0 H GLN A 8 0.225 0.410 -9.084 1.00 0.00 H new ATOM 0 HA GLN A 8 2.060 1.910 -7.577 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.063 3.452 -7.256 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.693 3.210 -8.873 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -1.720 1.723 -7.794 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.831 3.251 -8.644 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.955 0.642 -9.372 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.285 0.243 -10.957 1.00 0.00 H new ATOM 118 N ALA A 9 1.402 1.378 -5.212 1.00 0.00 N ATOM 119 CA ALA A 9 1.064 1.007 -3.866 1.00 0.00 C ATOM 120 C ALA A 9 0.078 1.989 -3.271 1.00 0.00 C ATOM 121 O ALA A 9 0.373 3.162 -3.042 1.00 0.00 O ATOM 122 CB ALA A 9 2.319 0.925 -3.014 1.00 0.00 C ATOM 0 H ALA A 9 2.335 1.772 -5.331 1.00 0.00 H new ATOM 0 HA ALA A 9 0.592 0.025 -3.886 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.050 0.643 -1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.994 0.178 -3.431 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.815 1.896 -3.003 1.00 0.00 H new ATOM 128 N ALA A 10 -1.096 1.449 -3.008 1.00 0.00 N ATOM 129 CA ALA A 10 -2.187 2.184 -2.413 1.00 0.00 C ATOM 130 C ALA A 10 -2.145 2.013 -0.903 1.00 0.00 C ATOM 131 O ALA A 10 -1.561 1.055 -0.395 1.00 0.00 O ATOM 132 CB ALA A 10 -3.521 1.711 -2.971 1.00 0.00 C ATOM 0 H ALA A 10 -1.319 0.473 -3.206 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.081 3.241 -2.656 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.330 2.278 -2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.539 1.865 -4.050 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.651 0.651 -2.754 1.00 0.00 H new ATOM 138 N PRO A 11 -2.750 2.940 -0.164 1.00 0.00 N ATOM 139 CA PRO A 11 -2.775 2.904 1.295 1.00 0.00 C ATOM 140 C PRO A 11 -3.996 2.175 1.830 1.00 0.00 C ATOM 141 O PRO A 11 -5.005 2.789 2.175 1.00 0.00 O ATOM 142 CB PRO A 11 -2.860 4.377 1.605 1.00 0.00 C ATOM 143 CG PRO A 11 -3.851 4.834 0.598 1.00 0.00 C ATOM 144 CD PRO A 11 -3.463 4.127 -0.672 1.00 0.00 C ATOM 0 HA PRO A 11 -1.929 2.380 1.739 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.196 4.563 2.625 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.898 4.877 1.490 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.867 4.578 0.899 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.818 5.916 0.474 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.334 3.854 -1.268 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.825 4.745 -1.303 1.00 0.00 H new ATOM 152 N ALA A 12 -3.893 0.864 1.891 1.00 0.00 N ATOM 153 CA ALA A 12 -5.000 0.040 2.383 1.00 0.00 C ATOM 154 C ALA A 12 -6.279 0.365 1.627 1.00 0.00 C ATOM 155 O ALA A 12 -7.322 0.619 2.222 1.00 0.00 O ATOM 156 CB ALA A 12 -5.203 0.273 3.865 1.00 0.00 C ATOM 0 H ALA A 12 -3.064 0.340 1.610 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.753 -1.009 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.028 -0.344 4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.293 0.007 4.403 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.434 1.324 4.040 1.00 0.00 H new ATOM 162 N CYS A 13 -6.177 0.362 0.310 1.00 0.00 N ATOM 163 CA CYS A 13 -7.296 0.673 -0.551 1.00 0.00 C ATOM 164 C CYS A 13 -7.923 -0.623 -1.098 1.00 0.00 C ATOM 165 O CYS A 13 -7.237 -1.465 -1.676 1.00 0.00 O ATOM 166 CB CYS A 13 -6.763 1.544 -1.696 1.00 0.00 C ATOM 167 SG CYS A 13 -8.034 2.218 -2.803 1.00 0.00 S ATOM 0 H CYS A 13 -5.315 0.144 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.073 1.205 -0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.198 2.373 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.064 0.952 -2.287 1.00 0.00 H new ATOM 172 N MET A 14 -9.233 -0.769 -0.881 1.00 0.00 N ATOM 173 CA MET A 14 -10.002 -1.945 -1.306 1.00 0.00 C ATOM 174 C MET A 14 -11.296 -1.471 -1.967 1.00 0.00 C ATOM 175 O MET A 14 -11.990 -0.635 -1.396 1.00 0.00 O ATOM 176 CB MET A 14 -10.344 -2.785 -0.071 1.00 0.00 C ATOM 177 CG MET A 14 -9.162 -3.545 0.489 1.00 0.00 C ATOM 178 SD MET A 14 -8.451 -2.759 1.948 1.00 0.00 S ATOM 179 CE MET A 14 -9.311 -3.633 3.255 1.00 0.00 C ATOM 0 H MET A 14 -9.797 -0.068 -0.400 1.00 0.00 H new ATOM 0 HA MET A 14 -9.423 -2.543 -2.010 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.745 -2.131 0.703 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.131 -3.493 -0.330 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.475 -4.557 0.744 1.00 0.00 H new ATOM 0 HG3 MET A 14 -8.395 -3.633 -0.281 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.979 -3.258 4.223 1.00 0.00 H new ATOM 0 HE2 MET A 14 -10.385 -3.474 3.154 1.00 0.00 H new ATOM 0 HE3 MET A 14 -9.094 -4.699 3.184 1.00 0.00 H new ATOM 189 N ALA A 15 -11.607 -1.932 -3.181 1.00 0.00 N ATOM 190 CA ALA A 15 -12.802 -1.436 -3.864 1.00 0.00 C ATOM 191 C ALA A 15 -14.060 -1.407 -2.978 1.00 0.00 C ATOM 192 O ALA A 15 -14.787 -0.415 -2.945 1.00 0.00 O ATOM 193 CB ALA A 15 -13.107 -2.237 -5.120 1.00 0.00 C ATOM 0 H ALA A 15 -11.067 -2.626 -3.697 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.557 -0.407 -4.127 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.001 -1.837 -5.598 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.265 -2.168 -5.809 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.273 -3.281 -4.854 1.00 0.00 H new ATOM 199 N SER A 16 -14.328 -2.529 -2.298 1.00 0.00 N ATOM 200 CA SER A 16 -15.516 -2.679 -1.448 1.00 0.00 C ATOM 201 C SER A 16 -15.607 -1.605 -0.373 1.00 0.00 C ATOM 202 O SER A 16 -16.689 -1.114 -0.051 1.00 0.00 O ATOM 203 CB SER A 16 -15.496 -4.056 -0.782 1.00 0.00 C ATOM 204 OG SER A 16 -14.168 -4.474 -0.517 1.00 0.00 O ATOM 0 H SER A 16 -13.730 -3.355 -2.321 1.00 0.00 H new ATOM 0 HA SER A 16 -16.389 -2.573 -2.092 1.00 0.00 H new ATOM 0 HB2 SER A 16 -16.063 -4.022 0.149 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.988 -4.783 -1.428 1.00 0.00 H new ATOM 0 HG SER A 16 -14.182 -5.356 -0.090 1.00 0.00 H new ATOM 210 N CYS A 17 -14.460 -1.240 0.156 1.00 0.00 N ATOM 211 CA CYS A 17 -14.338 -0.237 1.162 1.00 0.00 C ATOM 212 C CYS A 17 -13.855 1.074 0.577 1.00 0.00 C ATOM 213 O CYS A 17 -13.798 2.079 1.282 1.00 0.00 O ATOM 214 CB CYS A 17 -13.417 -0.675 2.312 1.00 0.00 C ATOM 215 SG CYS A 17 -13.252 0.576 3.628 1.00 0.00 S ATOM 0 H CYS A 17 -13.568 -1.651 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.336 -0.090 1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.803 -1.598 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.429 -0.901 1.910 1.00 0.00 H new ATOM 220 N ALA A 18 -13.532 1.092 -0.701 1.00 0.00 N ATOM 221 CA ALA A 18 -13.089 2.312 -1.302 1.00 0.00 C ATOM 222 C ALA A 18 -14.292 3.183 -1.585 1.00 0.00 C ATOM 223 O ALA A 18 -15.405 2.684 -1.745 1.00 0.00 O ATOM 224 CB ALA A 18 -12.264 2.057 -2.553 1.00 0.00 C ATOM 0 H ALA A 18 -13.570 0.286 -1.325 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.429 2.834 -0.609 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.947 3.008 -2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.386 1.464 -2.295 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.867 1.515 -3.282 1.00 0.00 H new ATOM 230 N PRO A 19 -14.100 4.499 -1.613 1.00 0.00 N ATOM 231 CA PRO A 19 -12.799 5.148 -1.428 1.00 0.00 C ATOM 232 C PRO A 19 -12.555 5.645 -0.006 1.00 0.00 C ATOM 233 O PRO A 19 -11.733 6.531 0.225 1.00 0.00 O ATOM 234 CB PRO A 19 -12.981 6.353 -2.317 1.00 0.00 C ATOM 235 CG PRO A 19 -14.372 6.765 -1.975 1.00 0.00 C ATOM 236 CD PRO A 19 -15.146 5.486 -1.870 1.00 0.00 C ATOM 0 HA PRO A 19 -11.966 4.478 -1.640 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.256 7.137 -2.100 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.874 6.104 -3.373 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.399 7.320 -1.037 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.790 7.416 -2.743 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.878 5.520 -1.063 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.693 5.267 -2.787 1.00 0.00 H new ATOM 244 N GLN A 20 -13.119 4.968 0.953 1.00 0.00 N ATOM 245 CA GLN A 20 -12.843 5.306 2.339 1.00 0.00 C ATOM 246 C GLN A 20 -11.587 4.611 2.841 1.00 0.00 C ATOM 247 O GLN A 20 -10.725 5.272 3.422 1.00 0.00 O ATOM 248 CB GLN A 20 -14.053 5.056 3.206 1.00 0.00 C ATOM 249 CG GLN A 20 -15.231 5.858 2.764 1.00 0.00 C ATOM 250 CD GLN A 20 -16.281 5.013 2.062 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.076 3.816 1.858 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.415 5.604 1.681 1.00 0.00 N ATOM 0 H GLN A 20 -13.764 4.190 0.815 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.636 6.374 2.401 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.305 3.996 3.180 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.815 5.301 4.241 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.680 6.345 3.630 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.897 6.648 2.092 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.558 6.597 1.863 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.138 5.062 1.208 1.00 0.00 H new ATOM 261 N CYS A 21 -11.427 3.333 2.603 1.00 0.00 N ATOM 262 CA CYS A 21 -10.201 2.678 3.032 1.00 0.00 C ATOM 263 C CYS A 21 -8.995 3.201 2.213 1.00 0.00 C ATOM 264 O CYS A 21 -7.854 2.808 2.445 1.00 0.00 O ATOM 265 CB CYS A 21 -10.328 1.155 2.935 1.00 0.00 C ATOM 266 SG CYS A 21 -11.333 0.395 4.258 1.00 0.00 S ATOM 0 H CYS A 21 -12.103 2.734 2.130 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.027 2.922 4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.767 0.900 1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.330 0.717 2.957 1.00 0.00 H new ATOM 271 N CYS A 22 -9.275 4.109 1.263 1.00 0.00 N ATOM 272 CA CYS A 22 -8.282 4.735 0.390 1.00 0.00 C ATOM 273 C CYS A 22 -8.230 6.213 0.785 1.00 0.00 C ATOM 274 O CYS A 22 -7.744 7.068 0.044 1.00 0.00 O ATOM 275 CB CYS A 22 -8.690 4.634 -1.057 1.00 0.00 C ATOM 276 SG CYS A 22 -9.376 3.012 -1.515 1.00 0.00 S ATOM 0 H CYS A 22 -10.225 4.433 1.081 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.318 4.239 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.431 5.405 -1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.823 4.842 -1.685 1.00 0.00 H new ATOM 281 N GLY A 23 -8.725 6.464 1.993 1.00 0.00 N ATOM 282 CA GLY A 23 -8.752 7.798 2.577 1.00 0.00 C ATOM 283 C GLY A 23 -9.647 8.772 1.833 1.00 0.00 C ATOM 284 O GLY A 23 -10.484 9.442 2.439 1.00 0.00 O ATOM 0 H GLY A 23 -9.120 5.743 2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.089 7.726 3.611 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.737 8.196 2.600 1.00 0.00 H new ATOM 288 N ARG A 24 -9.470 8.849 0.527 1.00 0.00 N ATOM 289 CA ARG A 24 -10.265 9.749 -0.307 1.00 0.00 C ATOM 290 C ARG A 24 -10.812 9.015 -1.529 1.00 0.00 C ATOM 291 O ARG A 24 -10.171 8.038 -1.969 1.00 0.00 O ATOM 292 CB ARG A 24 -9.429 10.973 -0.731 1.00 0.00 C ATOM 293 CG ARG A 24 -8.879 10.917 -2.154 1.00 0.00 C ATOM 294 CD ARG A 24 -9.849 11.536 -3.149 1.00 0.00 C ATOM 295 NE ARG A 24 -9.467 12.898 -3.512 1.00 0.00 N ATOM 296 CZ ARG A 24 -9.925 13.536 -4.588 1.00 0.00 C ATOM 297 NH1 ARG A 24 -10.784 12.939 -5.406 1.00 0.00 N ATOM 298 NH2 ARG A 24 -9.525 14.773 -4.847 1.00 0.00 N ATOM 299 OXT ARG A 24 -11.878 9.424 -2.036 1.00 0.00 O ATOM 0 H ARG A 24 -8.781 8.299 0.014 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.113 10.101 0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.044 11.867 -0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.594 11.081 -0.039 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.925 11.443 -2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.684 9.881 -2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.889 10.920 -4.047 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.852 11.543 -2.721 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.811 13.390 -2.906 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.096 11.988 -5.212 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.132 13.432 -6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.866 15.237 -4.222 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.876 15.261 -5.671 1.00 0.00 H new TER 313 ARG A 24