USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 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+ -140:sc= 0 (180deg=-0.711) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= -2.86! C(o=-2.9!,f=-3.5!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.303 K(o=-0.3,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.281 -12.352 -20.085 1.00 0.00 N ATOM 2 CA ALA A 1 11.016 -12.356 -19.305 1.00 0.00 C ATOM 3 C ALA A 1 11.200 -11.660 -17.958 1.00 0.00 C ATOM 4 O ALA A 1 11.269 -12.314 -16.918 1.00 0.00 O ATOM 5 CB ALA A 1 10.528 -13.784 -19.100 1.00 0.00 C ATOM 0 H1 ALA A 1 12.071 -12.169 -21.087 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.910 -11.608 -19.722 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.749 -13.276 -19.993 1.00 0.00 H new ATOM 0 HA ALA A 1 10.266 -11.804 -19.871 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.601 -13.773 -18.527 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.350 -14.250 -20.069 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.283 -14.352 -18.557 1.00 0.00 H new ATOM 13 N PRO A 2 11.281 -10.317 -17.959 1.00 0.00 N ATOM 14 CA PRO A 2 11.458 -9.535 -16.733 1.00 0.00 C ATOM 15 C PRO A 2 10.150 -9.367 -15.960 1.00 0.00 C ATOM 16 O PRO A 2 9.164 -8.867 -16.501 1.00 0.00 O ATOM 17 CB PRO A 2 11.935 -8.188 -17.261 1.00 0.00 C ATOM 18 CG PRO A 2 11.252 -8.059 -18.576 1.00 0.00 C ATOM 19 CD PRO A 2 11.209 -9.450 -19.153 1.00 0.00 C ATOM 0 HA PRO A 2 12.144 -10.011 -16.032 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.663 -7.375 -16.588 1.00 0.00 H new ATOM 0 HB3 PRO A 2 13.019 -8.162 -17.369 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.247 -7.654 -18.457 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.794 -7.379 -19.233 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.294 -9.622 -19.720 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.043 -9.630 -19.831 1.00 0.00 H new ATOM 27 N MET A 3 10.151 -9.764 -14.693 1.00 0.00 N ATOM 28 CA MET A 3 8.934 -9.617 -13.858 1.00 0.00 C ATOM 29 C MET A 3 8.841 -8.201 -13.304 1.00 0.00 C ATOM 30 O MET A 3 9.588 -7.828 -12.399 1.00 0.00 O ATOM 31 CB MET A 3 8.801 -10.639 -12.689 1.00 0.00 C ATOM 32 CG MET A 3 8.880 -12.110 -13.100 1.00 0.00 C ATOM 33 SD MET A 3 10.482 -12.582 -13.780 1.00 0.00 S ATOM 34 CE MET A 3 10.321 -14.365 -13.819 1.00 0.00 C ATOM 0 H MET A 3 10.951 -10.181 -14.218 1.00 0.00 H new ATOM 0 HA MET A 3 8.106 -9.831 -14.534 1.00 0.00 H new ATOM 0 HB2 MET A 3 9.587 -10.439 -11.961 1.00 0.00 H new ATOM 0 HB3 MET A 3 7.849 -10.469 -12.185 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.665 -12.734 -12.232 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.106 -12.314 -13.840 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.236 -14.804 -14.217 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.150 -14.737 -12.809 1.00 0.00 H new ATOM 0 HE3 MET A 3 9.480 -14.641 -14.455 1.00 0.00 H new ATOM 44 N GLN A 4 7.921 -7.412 -13.850 1.00 0.00 N ATOM 45 CA GLN A 4 7.733 -6.040 -13.409 1.00 0.00 C ATOM 46 C GLN A 4 6.260 -5.775 -13.073 1.00 0.00 C ATOM 47 O GLN A 4 5.430 -5.673 -13.975 1.00 0.00 O ATOM 48 CB GLN A 4 8.201 -5.068 -14.497 1.00 0.00 C ATOM 49 CG GLN A 4 7.667 -3.658 -14.321 1.00 0.00 C ATOM 50 CD GLN A 4 8.710 -2.595 -14.606 1.00 0.00 C ATOM 51 OE1 GLN A 4 8.759 -2.034 -15.701 1.00 0.00 O ATOM 52 NE2 GLN A 4 9.554 -2.313 -13.620 1.00 0.00 N ATOM 0 H GLN A 4 7.294 -7.703 -14.600 1.00 0.00 H new ATOM 0 HA GLN A 4 8.328 -5.885 -12.509 1.00 0.00 H new ATOM 0 HB2 GLN A 4 9.291 -5.037 -14.501 1.00 0.00 H new ATOM 0 HB3 GLN A 4 7.889 -5.447 -15.470 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.815 -3.512 -14.985 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.301 -3.538 -13.301 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.478 -2.802 -12.728 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.278 -1.607 -13.755 1.00 0.00 H new ATOM 61 N ALA A 5 5.938 -5.646 -11.782 1.00 0.00 N ATOM 62 CA ALA A 5 4.571 -5.364 -11.361 1.00 0.00 C ATOM 63 C ALA A 5 4.392 -3.875 -11.062 1.00 0.00 C ATOM 64 O ALA A 5 4.442 -3.464 -9.902 1.00 0.00 O ATOM 65 CB ALA A 5 4.204 -6.197 -10.148 1.00 0.00 C ATOM 0 H ALA A 5 6.606 -5.733 -11.016 1.00 0.00 H new ATOM 0 HA ALA A 5 3.902 -5.631 -12.179 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.180 -5.973 -9.849 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.286 -7.255 -10.395 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.882 -5.963 -9.327 1.00 0.00 H new ATOM 71 N PRO A 6 4.193 -3.040 -12.094 1.00 0.00 N ATOM 72 CA PRO A 6 4.022 -1.585 -11.918 1.00 0.00 C ATOM 73 C PRO A 6 2.730 -1.207 -11.208 1.00 0.00 C ATOM 74 O PRO A 6 1.895 -0.487 -11.756 1.00 0.00 O ATOM 75 CB PRO A 6 4.003 -1.068 -13.358 1.00 0.00 C ATOM 76 CG PRO A 6 3.482 -2.222 -14.137 1.00 0.00 C ATOM 77 CD PRO A 6 4.131 -3.425 -13.520 1.00 0.00 C ATOM 0 HA PRO A 6 4.808 -1.163 -11.292 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.362 -0.192 -13.461 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.998 -0.775 -13.692 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.395 -2.283 -14.075 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.736 -2.133 -15.193 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.543 -4.330 -13.674 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.121 -3.613 -13.936 1.00 0.00 H new ATOM 85 N VAL A 7 2.567 -1.694 -9.987 1.00 0.00 N ATOM 86 CA VAL A 7 1.380 -1.405 -9.212 1.00 0.00 C ATOM 87 C VAL A 7 1.608 -0.264 -8.277 1.00 0.00 C ATOM 88 O VAL A 7 2.454 -0.331 -7.385 1.00 0.00 O ATOM 89 CB VAL A 7 0.906 -2.557 -8.299 1.00 0.00 C ATOM 90 CG1 VAL A 7 -0.610 -2.601 -8.239 1.00 0.00 C ATOM 91 CG2 VAL A 7 1.472 -3.899 -8.708 1.00 0.00 C ATOM 0 H VAL A 7 3.246 -2.292 -9.515 1.00 0.00 H new ATOM 0 HA VAL A 7 0.632 -1.201 -9.978 1.00 0.00 H new ATOM 0 HB VAL A 7 1.292 -2.350 -7.301 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.925 -3.419 -7.591 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.986 -1.658 -7.842 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.009 -2.757 -9.241 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.105 -4.670 -8.031 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.159 -4.131 -9.726 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.560 -3.864 -8.662 1.00 0.00 H new ATOM 101 N GLN A 8 0.822 0.754 -8.444 1.00 0.00 N ATOM 102 CA GLN A 8 0.912 1.879 -7.560 1.00 0.00 C ATOM 103 C GLN A 8 0.436 1.414 -6.217 1.00 0.00 C ATOM 104 O GLN A 8 -0.684 0.919 -6.076 1.00 0.00 O ATOM 105 CB GLN A 8 0.042 3.060 -7.982 1.00 0.00 C ATOM 106 CG GLN A 8 -1.360 2.715 -8.479 1.00 0.00 C ATOM 107 CD GLN A 8 -1.370 2.077 -9.854 1.00 0.00 C ATOM 108 OE1 GLN A 8 -0.576 2.435 -10.724 1.00 0.00 O ATOM 109 NE2 GLN A 8 -2.273 1.125 -10.058 1.00 0.00 N ATOM 0 H GLN A 8 0.116 0.832 -9.176 1.00 0.00 H new ATOM 0 HA GLN A 8 1.945 2.228 -7.563 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.051 3.738 -7.134 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.561 3.605 -8.770 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -1.833 2.037 -7.768 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.963 3.623 -8.503 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.912 0.859 -9.309 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.328 0.659 -10.964 1.00 0.00 H new ATOM 118 N ALA A 9 1.301 1.525 -5.245 1.00 0.00 N ATOM 119 CA ALA A 9 0.967 1.058 -3.928 1.00 0.00 C ATOM 120 C ALA A 9 -0.021 1.999 -3.269 1.00 0.00 C ATOM 121 O ALA A 9 0.273 3.156 -2.968 1.00 0.00 O ATOM 122 CB ALA A 9 2.223 0.919 -3.085 1.00 0.00 C ATOM 0 H ALA A 9 2.232 1.930 -5.338 1.00 0.00 H new ATOM 0 HA ALA A 9 0.499 0.077 -4.012 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.956 0.564 -2.090 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.899 0.205 -3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.716 1.888 -3.005 1.00 0.00 H new ATOM 128 N ALA A 10 -1.196 1.443 -3.042 1.00 0.00 N ATOM 129 CA ALA A 10 -2.286 2.141 -2.406 1.00 0.00 C ATOM 130 C ALA A 10 -2.199 1.961 -0.900 1.00 0.00 C ATOM 131 O ALA A 10 -1.636 0.979 -0.416 1.00 0.00 O ATOM 132 CB ALA A 10 -3.621 1.635 -2.931 1.00 0.00 C ATOM 0 H ALA A 10 -1.418 0.481 -3.299 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.213 3.203 -2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.432 2.173 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.675 1.800 -4.007 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.714 0.569 -2.722 1.00 0.00 H new ATOM 138 N PRO A 11 -2.744 2.906 -0.137 1.00 0.00 N ATOM 139 CA PRO A 11 -2.724 2.864 1.321 1.00 0.00 C ATOM 140 C PRO A 11 -3.948 2.164 1.888 1.00 0.00 C ATOM 141 O PRO A 11 -4.936 2.802 2.252 1.00 0.00 O ATOM 142 CB PRO A 11 -2.762 4.336 1.641 1.00 0.00 C ATOM 143 CG PRO A 11 -3.772 4.823 0.669 1.00 0.00 C ATOM 144 CD PRO A 11 -3.433 4.121 -0.618 1.00 0.00 C ATOM 0 HA PRO A 11 -1.877 2.317 1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.061 4.524 2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.792 4.812 1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.784 4.584 0.996 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.722 5.906 0.555 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.324 3.881 -1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.791 4.728 -1.256 1.00 0.00 H new ATOM 152 N ALA A 12 -3.875 0.852 1.953 1.00 0.00 N ATOM 153 CA ALA A 12 -4.993 0.057 2.473 1.00 0.00 C ATOM 154 C ALA A 12 -6.273 0.378 1.714 1.00 0.00 C ATOM 155 O ALA A 12 -7.317 0.632 2.310 1.00 0.00 O ATOM 156 CB ALA A 12 -5.183 0.337 3.948 1.00 0.00 C ATOM 0 H ALA A 12 -3.065 0.307 1.658 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.763 -1.000 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.015 -0.257 4.327 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.274 0.074 4.488 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.398 1.396 4.093 1.00 0.00 H new ATOM 162 N CYS A 13 -6.174 0.374 0.395 1.00 0.00 N ATOM 163 CA CYS A 13 -7.294 0.680 -0.464 1.00 0.00 C ATOM 164 C CYS A 13 -7.914 -0.619 -1.013 1.00 0.00 C ATOM 165 O CYS A 13 -7.223 -1.457 -1.592 1.00 0.00 O ATOM 166 CB CYS A 13 -6.765 1.556 -1.607 1.00 0.00 C ATOM 167 SG CYS A 13 -8.034 2.218 -2.724 1.00 0.00 S ATOM 0 H CYS A 13 -5.312 0.158 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.074 1.206 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.211 2.390 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.057 0.971 -2.194 1.00 0.00 H new ATOM 172 N MET A 14 -9.224 -0.775 -0.798 1.00 0.00 N ATOM 173 CA MET A 14 -9.981 -1.958 -1.228 1.00 0.00 C ATOM 174 C MET A 14 -11.268 -1.495 -1.909 1.00 0.00 C ATOM 175 O MET A 14 -11.957 -0.635 -1.370 1.00 0.00 O ATOM 176 CB MET A 14 -10.329 -2.797 0.006 1.00 0.00 C ATOM 177 CG MET A 14 -9.151 -3.559 0.571 1.00 0.00 C ATOM 178 SD MET A 14 -8.451 -2.782 2.040 1.00 0.00 S ATOM 179 CE MET A 14 -6.874 -3.625 2.150 1.00 0.00 C ATOM 0 H MET A 14 -9.794 -0.079 -0.317 1.00 0.00 H new ATOM 0 HA MET A 14 -9.391 -2.555 -1.923 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.732 -2.142 0.779 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.117 -3.504 -0.256 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.465 -4.573 0.818 1.00 0.00 H new ATOM 0 HG3 MET A 14 -8.378 -3.642 -0.193 1.00 0.00 H new ATOM 0 HE1 MET A 14 -6.322 -3.252 3.013 1.00 0.00 H new ATOM 0 HE2 MET A 14 -7.041 -4.696 2.261 1.00 0.00 H new ATOM 0 HE3 MET A 14 -6.298 -3.440 1.243 1.00 0.00 H new ATOM 189 N ALA A 15 -11.577 -1.991 -3.110 1.00 0.00 N ATOM 190 CA ALA A 15 -12.764 -1.506 -3.813 1.00 0.00 C ATOM 191 C ALA A 15 -14.031 -1.457 -2.940 1.00 0.00 C ATOM 192 O ALA A 15 -14.753 -0.460 -2.935 1.00 0.00 O ATOM 193 CB ALA A 15 -13.058 -2.326 -5.059 1.00 0.00 C ATOM 0 H ALA A 15 -11.040 -2.705 -3.602 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.514 -0.482 -4.091 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.947 -1.933 -5.552 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.210 -2.268 -5.741 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.228 -3.366 -4.779 1.00 0.00 H new ATOM 199 N SER A 16 -14.314 -2.567 -2.243 1.00 0.00 N ATOM 200 CA SER A 16 -15.515 -2.689 -1.406 1.00 0.00 C ATOM 201 C SER A 16 -15.592 -1.610 -0.329 1.00 0.00 C ATOM 202 O SER A 16 -16.671 -1.114 -0.006 1.00 0.00 O ATOM 203 CB SER A 16 -15.563 -4.084 -0.758 1.00 0.00 C ATOM 204 OG SER A 16 -16.561 -4.886 -1.365 1.00 0.00 O ATOM 0 H SER A 16 -13.723 -3.398 -2.243 1.00 0.00 H new ATOM 0 HA SER A 16 -16.377 -2.552 -2.058 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.592 -4.569 -0.855 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.766 -3.988 0.309 1.00 0.00 H new ATOM 0 HG SER A 16 -16.574 -5.769 -0.940 1.00 0.00 H new ATOM 210 N CYS A 17 -14.440 -1.237 0.199 1.00 0.00 N ATOM 211 CA CYS A 17 -14.324 -0.227 1.193 1.00 0.00 C ATOM 212 C CYS A 17 -13.838 1.075 0.597 1.00 0.00 C ATOM 213 O CYS A 17 -13.775 2.085 1.292 1.00 0.00 O ATOM 214 CB CYS A 17 -13.414 -0.650 2.355 1.00 0.00 C ATOM 215 SG CYS A 17 -13.284 0.614 3.666 1.00 0.00 S ATOM 0 H CYS A 17 -13.546 -1.649 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.325 -0.077 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.795 -1.575 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.418 -0.866 1.968 1.00 0.00 H new ATOM 220 N ALA A 18 -13.517 1.081 -0.684 1.00 0.00 N ATOM 221 CA ALA A 18 -13.067 2.293 -1.293 1.00 0.00 C ATOM 222 C ALA A 18 -14.263 3.156 -1.615 1.00 0.00 C ATOM 223 O ALA A 18 -15.375 2.655 -1.782 1.00 0.00 O ATOM 224 CB ALA A 18 -12.207 2.026 -2.517 1.00 0.00 C ATOM 0 H ALA A 18 -13.562 0.271 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.427 2.828 -0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.886 2.973 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.332 1.444 -2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.785 1.468 -3.254 1.00 0.00 H new ATOM 230 N PRO A 19 -14.067 4.471 -1.667 1.00 0.00 N ATOM 231 CA PRO A 19 -12.766 5.121 -1.476 1.00 0.00 C ATOM 232 C PRO A 19 -12.540 5.646 -0.059 1.00 0.00 C ATOM 233 O PRO A 19 -11.726 6.541 0.164 1.00 0.00 O ATOM 234 CB PRO A 19 -12.931 6.307 -2.392 1.00 0.00 C ATOM 235 CG PRO A 19 -14.326 6.732 -2.079 1.00 0.00 C ATOM 236 CD PRO A 19 -15.105 5.456 -1.963 1.00 0.00 C ATOM 0 HA PRO A 19 -11.931 4.445 -1.662 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.206 7.093 -2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.810 6.035 -3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.365 7.304 -1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.730 7.370 -2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.851 5.508 -1.170 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.636 5.220 -2.886 1.00 0.00 H new ATOM 244 N GLN A 20 -13.114 4.986 0.905 1.00 0.00 N ATOM 245 CA GLN A 20 -12.860 5.352 2.288 1.00 0.00 C ATOM 246 C GLN A 20 -11.619 4.661 2.832 1.00 0.00 C ATOM 247 O GLN A 20 -10.772 5.329 3.426 1.00 0.00 O ATOM 248 CB GLN A 20 -14.084 5.128 3.140 1.00 0.00 C ATOM 249 CG GLN A 20 -15.252 5.920 2.658 1.00 0.00 C ATOM 250 CD GLN A 20 -16.294 5.058 1.963 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.088 3.856 1.793 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.421 5.642 1.550 1.00 0.00 N ATOM 0 H GLN A 20 -13.753 4.202 0.774 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.647 6.420 2.325 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.339 4.068 3.137 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.862 5.400 4.172 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.713 6.432 3.503 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.905 6.691 1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.565 6.640 1.704 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.139 5.090 1.080 1.00 0.00 H new ATOM 261 N CYS A 21 -11.452 3.383 2.610 1.00 0.00 N ATOM 262 CA CYS A 21 -10.233 2.737 3.076 1.00 0.00 C ATOM 263 C CYS A 21 -9.016 3.245 2.265 1.00 0.00 C ATOM 264 O CYS A 21 -7.882 2.839 2.504 1.00 0.00 O ATOM 265 CB CYS A 21 -10.351 1.212 3.010 1.00 0.00 C ATOM 266 SG CYS A 21 -11.373 0.469 4.329 1.00 0.00 S ATOM 0 H CYS A 21 -12.115 2.777 2.126 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.082 3.002 4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.772 0.935 2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.351 0.781 3.058 1.00 0.00 H new ATOM 271 N CYS A 22 -9.281 4.156 1.312 1.00 0.00 N ATOM 272 CA CYS A 22 -8.277 4.768 0.444 1.00 0.00 C ATOM 273 C CYS A 22 -8.218 6.249 0.828 1.00 0.00 C ATOM 274 O CYS A 22 -7.724 7.095 0.085 1.00 0.00 O ATOM 275 CB CYS A 22 -8.679 4.658 -1.005 1.00 0.00 C ATOM 276 SG CYS A 22 -9.373 3.037 -1.450 1.00 0.00 S ATOM 0 H CYS A 22 -10.226 4.491 1.125 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.316 4.269 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.413 5.432 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.808 4.855 -1.630 1.00 0.00 H new ATOM 281 N GLY A 23 -8.723 6.509 2.030 1.00 0.00 N ATOM 282 CA GLY A 23 -8.748 7.848 2.603 1.00 0.00 C ATOM 283 C GLY A 23 -9.650 8.812 1.855 1.00 0.00 C ATOM 284 O GLY A 23 -10.471 9.501 2.460 1.00 0.00 O ATOM 0 H GLY A 23 -9.127 5.794 2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.079 7.784 3.640 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.734 8.248 2.616 1.00 0.00 H new ATOM 288 N ARG A 24 -9.495 8.859 0.544 1.00 0.00 N ATOM 289 CA ARG A 24 -10.297 9.745 -0.297 1.00 0.00 C ATOM 290 C ARG A 24 -10.851 8.991 -1.503 1.00 0.00 C ATOM 291 O ARG A 24 -11.989 9.295 -1.918 1.00 0.00 O ATOM 292 CB ARG A 24 -9.467 10.963 -0.746 1.00 0.00 C ATOM 293 CG ARG A 24 -8.926 10.880 -2.171 1.00 0.00 C ATOM 294 CD ARG A 24 -8.194 12.155 -2.561 1.00 0.00 C ATOM 295 NE ARG A 24 -7.280 12.604 -1.514 1.00 0.00 N ATOM 296 CZ ARG A 24 -6.810 13.846 -1.424 1.00 0.00 C ATOM 297 NH1 ARG A 24 -7.162 14.764 -2.316 1.00 0.00 N ATOM 298 NH2 ARG A 24 -5.984 14.173 -0.438 1.00 0.00 N ATOM 299 OXT ARG A 24 -10.141 8.106 -2.024 1.00 0.00 O ATOM 0 H ARG A 24 -8.819 8.293 0.032 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.140 10.106 0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.084 11.857 -0.658 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.628 11.086 -0.061 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.250 10.030 -2.256 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.748 10.704 -2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.635 11.985 -3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.920 12.941 -2.769 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.985 11.926 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.796 14.519 -3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.798 15.714 -2.241 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.709 13.473 0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.624 15.125 -0.369 1.00 0.00 H new TER 313 ARG A 24