USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 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 CYS N :NH3+ -155:sc= 0.272 (180deg=0.0433) USER MOD Single : A 6 GLN : amide:sc= -0.539 K(o=-0.54,f=-3!) USER MOD Single : A 10 ASN : amide:sc= 0.682 K(o=0.68,f=-0.6) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.13 K(o=-1.1,f=-3.5) USER MOD Single : A 22 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.140 -1.562 -3.172 1.00 0.00 N ATOM 2 CA CYS A 1 -8.849 -1.823 -2.560 1.00 0.00 C ATOM 3 C CYS A 1 -7.837 -2.120 -3.658 1.00 0.00 C ATOM 4 O CYS A 1 -8.219 -2.474 -4.774 1.00 0.00 O ATOM 5 CB CYS A 1 -8.977 -2.997 -1.585 1.00 0.00 C ATOM 6 SG CYS A 1 -9.619 -4.531 -2.337 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.711 -0.968 -2.538 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.002 -1.069 -4.077 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.633 -2.462 -3.340 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.507 -0.954 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.999 -3.201 -1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.635 -2.704 -0.767 1.00 0.00 H new ATOM 13 N VAL A 2 -6.565 -1.961 -3.361 1.00 0.00 N ATOM 14 CA VAL A 2 -5.525 -2.154 -4.350 1.00 0.00 C ATOM 15 C VAL A 2 -4.738 -3.430 -4.109 1.00 0.00 C ATOM 16 O VAL A 2 -4.795 -4.024 -3.022 1.00 0.00 O ATOM 17 CB VAL A 2 -4.584 -0.923 -4.478 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.337 0.259 -5.065 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.988 -0.540 -3.137 1.00 0.00 C ATOM 0 H VAL A 2 -6.224 -1.697 -2.437 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.036 -2.261 -5.307 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.768 -1.198 -5.147 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.665 1.113 -5.149 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.714 -0.004 -6.053 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.173 0.517 -4.415 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.335 0.324 -3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.789 -0.292 -2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.411 -1.377 -2.743 1.00 0.00 H new ATOM 29 N LEU A 3 -4.031 -3.855 -5.133 1.00 0.00 N ATOM 30 CA LEU A 3 -3.315 -5.116 -5.113 1.00 0.00 C ATOM 31 C LEU A 3 -1.806 -4.865 -4.995 1.00 0.00 C ATOM 32 O LEU A 3 -1.388 -3.715 -4.904 1.00 0.00 O ATOM 33 CB LEU A 3 -3.606 -5.904 -6.397 1.00 0.00 C ATOM 34 CG LEU A 3 -5.068 -5.936 -6.885 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.174 -6.706 -8.186 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.997 -6.534 -5.849 1.00 0.00 C ATOM 0 H LEU A 3 -3.935 -3.336 -6.006 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.649 -5.694 -4.252 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.992 -5.488 -7.196 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.278 -6.932 -6.245 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.378 -4.904 -7.051 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.212 -6.719 -8.517 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.557 -6.225 -8.945 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.829 -7.728 -8.033 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.017 -6.537 -6.234 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.688 -7.556 -5.630 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.955 -5.939 -4.936 1.00 0.00 H new ATOM 48 N ILE A 4 -0.990 -5.923 -5.022 1.00 0.00 N ATOM 49 CA ILE A 4 0.475 -5.775 -4.892 1.00 0.00 C ATOM 50 C ILE A 4 1.075 -4.903 -5.996 1.00 0.00 C ATOM 51 O ILE A 4 0.644 -4.956 -7.161 1.00 0.00 O ATOM 52 CB ILE A 4 1.240 -7.126 -4.839 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.993 -7.966 -6.102 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.868 -7.894 -3.590 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.780 -9.260 -6.151 1.00 0.00 C ATOM 0 H ILE A 4 -1.309 -6.886 -5.131 1.00 0.00 H new ATOM 0 HA ILE A 4 0.607 -5.279 -3.930 1.00 0.00 H new ATOM 0 HB ILE A 4 2.307 -6.907 -4.803 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.070 -8.198 -6.169 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.244 -7.368 -6.978 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.412 -8.838 -3.568 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.127 -7.305 -2.710 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.204 -8.093 -3.591 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.548 -9.792 -7.074 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.847 -9.039 -6.118 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.512 -9.881 -5.297 1.00 0.00 H new ATOM 67 N GLY A 5 2.017 -4.065 -5.618 1.00 0.00 N ATOM 68 CA GLY A 5 2.683 -3.180 -6.563 1.00 0.00 C ATOM 69 C GLY A 5 1.897 -1.913 -6.828 1.00 0.00 C ATOM 70 O GLY A 5 2.434 -0.927 -7.350 1.00 0.00 O ATOM 0 H GLY A 5 2.344 -3.975 -4.656 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.668 -2.918 -6.177 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.839 -3.710 -7.503 1.00 0.00 H new ATOM 74 N GLN A 6 0.637 -1.937 -6.474 1.00 0.00 N ATOM 75 CA GLN A 6 -0.218 -0.805 -6.641 1.00 0.00 C ATOM 76 C GLN A 6 -0.018 0.142 -5.503 1.00 0.00 C ATOM 77 O GLN A 6 0.417 -0.257 -4.411 1.00 0.00 O ATOM 78 CB GLN A 6 -1.669 -1.235 -6.759 1.00 0.00 C ATOM 79 CG GLN A 6 -1.966 -1.945 -8.061 1.00 0.00 C ATOM 80 CD GLN A 6 -3.379 -2.461 -8.164 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.309 -1.922 -7.561 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.562 -3.483 -8.941 1.00 0.00 N ATOM 0 H GLN A 6 0.180 -2.750 -6.060 1.00 0.00 H new ATOM 0 HA GLN A 6 0.041 -0.293 -7.568 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.917 -1.894 -5.927 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.311 -0.358 -6.674 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.778 -1.261 -8.888 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.275 -2.780 -8.175 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.769 -3.904 -9.425 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.499 -3.866 -9.068 1.00 0.00 H new ATOM 91 N ARG A 7 -0.351 1.367 -5.756 1.00 0.00 N ATOM 92 CA ARG A 7 -0.102 2.437 -4.849 1.00 0.00 C ATOM 93 C ARG A 7 -1.222 2.551 -3.850 1.00 0.00 C ATOM 94 O ARG A 7 -2.402 2.597 -4.215 1.00 0.00 O ATOM 95 CB ARG A 7 0.053 3.727 -5.636 1.00 0.00 C ATOM 96 CG ARG A 7 0.344 4.949 -4.800 1.00 0.00 C ATOM 97 CD ARG A 7 0.470 6.169 -5.681 1.00 0.00 C ATOM 98 NE ARG A 7 -0.772 6.439 -6.427 1.00 0.00 N ATOM 99 CZ ARG A 7 -0.832 6.647 -7.750 1.00 0.00 C ATOM 100 NH1 ARG A 7 0.275 6.607 -8.489 1.00 0.00 N ATOM 101 NH2 ARG A 7 -2.000 6.887 -8.333 1.00 0.00 N ATOM 0 H ARG A 7 -0.814 1.656 -6.618 1.00 0.00 H new ATOM 0 HA ARG A 7 0.817 2.241 -4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.858 3.600 -6.360 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.861 3.902 -6.203 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.454 5.098 -4.072 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.266 4.802 -4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.721 7.035 -5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.291 6.026 -6.383 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.645 6.470 -5.901 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.175 6.417 -8.049 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.223 6.766 -9.495 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.853 6.913 -7.774 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.045 7.045 -9.340 1.00 0.00 H new ATOM 115 N CYS A 8 -0.857 2.602 -2.620 1.00 0.00 N ATOM 116 CA CYS A 8 -1.789 2.659 -1.546 1.00 0.00 C ATOM 117 C CYS A 8 -1.481 3.847 -0.648 1.00 0.00 C ATOM 118 O CYS A 8 -0.523 4.606 -0.893 1.00 0.00 O ATOM 119 CB CYS A 8 -1.713 1.352 -0.746 1.00 0.00 C ATOM 120 SG CYS A 8 -0.051 0.979 -0.107 1.00 0.00 S ATOM 0 H CYS A 8 0.119 2.605 -2.323 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.797 2.782 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.410 1.408 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.042 0.529 -1.380 1.00 0.00 H new ATOM 125 N ASP A 9 -2.319 4.046 0.329 1.00 0.00 N ATOM 126 CA ASP A 9 -2.120 5.037 1.359 1.00 0.00 C ATOM 127 C ASP A 9 -2.717 4.461 2.602 1.00 0.00 C ATOM 128 O ASP A 9 -3.888 4.080 2.625 1.00 0.00 O ATOM 129 CB ASP A 9 -2.821 6.351 1.026 1.00 0.00 C ATOM 130 CG ASP A 9 -2.505 7.452 2.027 1.00 0.00 C ATOM 131 OD1 ASP A 9 -3.050 7.446 3.153 1.00 0.00 O ATOM 132 OD2 ASP A 9 -1.700 8.349 1.696 1.00 0.00 O ATOM 0 H ASP A 9 -3.182 3.513 0.438 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.059 5.262 1.466 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.523 6.675 0.029 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.898 6.187 0.999 1.00 0.00 H new ATOM 137 N ASN A 10 -1.888 4.371 3.617 1.00 0.00 N ATOM 138 CA ASN A 10 -2.220 3.725 4.882 1.00 0.00 C ATOM 139 C ASN A 10 -3.415 4.342 5.549 1.00 0.00 C ATOM 140 O ASN A 10 -4.292 3.627 6.034 1.00 0.00 O ATOM 141 CB ASN A 10 -1.043 3.765 5.873 1.00 0.00 C ATOM 142 CG ASN A 10 0.213 3.095 5.371 1.00 0.00 C ATOM 143 OD1 ASN A 10 1.083 3.744 4.782 1.00 0.00 O ATOM 144 ND2 ASN A 10 0.328 1.819 5.604 1.00 0.00 N ATOM 0 H ASN A 10 -0.942 4.751 3.593 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.450 2.692 4.623 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.817 4.805 6.109 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.350 3.286 6.803 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.161 1.317 5.296 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.415 1.321 6.094 1.00 0.00 H new ATOM 151 N ASP A 11 -3.456 5.651 5.602 1.00 0.00 N ATOM 152 CA ASP A 11 -4.527 6.305 6.315 1.00 0.00 C ATOM 153 C ASP A 11 -5.710 6.660 5.439 1.00 0.00 C ATOM 154 O ASP A 11 -6.838 6.291 5.747 1.00 0.00 O ATOM 155 CB ASP A 11 -4.062 7.524 7.098 1.00 0.00 C ATOM 156 CG ASP A 11 -5.184 8.083 7.953 1.00 0.00 C ATOM 157 OD1 ASP A 11 -5.475 7.501 9.033 1.00 0.00 O ATOM 158 OD2 ASP A 11 -5.819 9.081 7.560 1.00 0.00 O ATOM 0 H ASP A 11 -2.775 6.275 5.169 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.869 5.558 7.031 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.218 7.253 7.732 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.709 8.291 6.408 1.00 0.00 H new ATOM 163 N ARG A 12 -5.469 7.354 4.348 1.00 0.00 N ATOM 164 CA ARG A 12 -6.575 7.849 3.537 1.00 0.00 C ATOM 165 C ARG A 12 -7.063 6.828 2.538 1.00 0.00 C ATOM 166 O ARG A 12 -8.227 6.853 2.120 1.00 0.00 O ATOM 167 CB ARG A 12 -6.245 9.171 2.831 1.00 0.00 C ATOM 168 CG ARG A 12 -5.929 10.330 3.765 1.00 0.00 C ATOM 169 CD ARG A 12 -5.838 11.653 3.008 1.00 0.00 C ATOM 170 NE ARG A 12 -7.117 12.002 2.353 1.00 0.00 N ATOM 171 CZ ARG A 12 -7.498 13.235 1.966 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.674 14.275 2.085 1.00 0.00 N ATOM 173 NH2 ARG A 12 -8.702 13.410 1.443 1.00 0.00 N ATOM 0 H ARG A 12 -4.539 7.588 4.002 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.385 8.041 4.241 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.392 9.011 2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.089 9.450 2.200 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.701 10.401 4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.987 10.138 4.278 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.555 12.448 3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.051 11.588 2.257 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.771 11.239 2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.740 14.144 2.474 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.977 15.202 1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.332 12.615 1.336 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.999 14.340 1.147 1.00 0.00 H new ATOM 187 N GLY A 13 -6.208 5.923 2.167 1.00 0.00 N ATOM 188 CA GLY A 13 -6.576 4.945 1.191 1.00 0.00 C ATOM 189 C GLY A 13 -6.081 5.332 -0.191 1.00 0.00 C ATOM 190 O GLY A 13 -5.619 6.467 -0.386 1.00 0.00 O ATOM 0 H GLY A 13 -5.256 5.842 2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.162 3.976 1.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.660 4.835 1.174 1.00 0.00 H new ATOM 194 N PRO A 14 -6.156 4.439 -1.176 1.00 0.00 N ATOM 195 CA PRO A 14 -6.705 3.089 -1.001 1.00 0.00 C ATOM 196 C PRO A 14 -5.750 2.167 -0.245 1.00 0.00 C ATOM 197 O PRO A 14 -4.568 2.462 -0.094 1.00 0.00 O ATOM 198 CB PRO A 14 -6.876 2.599 -2.431 1.00 0.00 C ATOM 199 CG PRO A 14 -5.830 3.323 -3.197 1.00 0.00 C ATOM 200 CD PRO A 14 -5.710 4.673 -2.559 1.00 0.00 C ATOM 0 HA PRO A 14 -7.625 3.095 -0.416 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.743 1.519 -2.500 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.873 2.822 -2.811 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.880 2.789 -3.161 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.107 3.411 -4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.686 5.044 -2.593 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.333 5.412 -3.062 1.00 0.00 H new ATOM 208 N ARG A 15 -6.275 1.084 0.226 1.00 0.00 N ATOM 209 CA ARG A 15 -5.528 0.119 0.980 1.00 0.00 C ATOM 210 C ARG A 15 -5.522 -1.185 0.238 1.00 0.00 C ATOM 211 O ARG A 15 -6.319 -1.387 -0.685 1.00 0.00 O ATOM 212 CB ARG A 15 -6.149 -0.056 2.357 1.00 0.00 C ATOM 213 CG ARG A 15 -5.965 1.139 3.269 1.00 0.00 C ATOM 214 CD ARG A 15 -6.741 0.963 4.546 1.00 0.00 C ATOM 215 NE ARG A 15 -6.576 2.102 5.449 1.00 0.00 N ATOM 216 CZ ARG A 15 -7.547 2.632 6.193 1.00 0.00 C ATOM 217 NH1 ARG A 15 -8.813 2.225 6.046 1.00 0.00 N ATOM 218 NH2 ARG A 15 -7.256 3.591 7.058 1.00 0.00 N ATOM 0 H ARG A 15 -7.256 0.836 0.097 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.502 0.464 1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.215 -0.252 2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.713 -0.934 2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.907 1.269 3.496 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.295 2.045 2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.798 0.835 4.313 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.413 0.052 5.047 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.649 2.522 5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.041 1.504 5.361 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.550 2.635 6.619 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.295 3.919 7.151 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.993 4.002 7.631 1.00 0.00 H new ATOM 232 N CYS A 16 -4.640 -2.040 0.629 1.00 0.00 N ATOM 233 CA CYS A 16 -4.438 -3.327 0.008 1.00 0.00 C ATOM 234 C CYS A 16 -5.593 -4.241 0.319 1.00 0.00 C ATOM 235 O CYS A 16 -6.131 -4.206 1.425 1.00 0.00 O ATOM 236 CB CYS A 16 -3.173 -3.910 0.580 1.00 0.00 C ATOM 237 SG CYS A 16 -1.800 -2.739 0.534 1.00 0.00 S ATOM 0 H CYS A 16 -4.013 -1.867 1.415 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.367 -3.218 -1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.351 -4.218 1.610 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.903 -4.806 0.021 1.00 0.00 H new ATOM 242 N CYS A 17 -6.007 -5.025 -0.662 1.00 0.00 N ATOM 243 CA CYS A 17 -7.074 -5.998 -0.448 1.00 0.00 C ATOM 244 C CYS A 17 -6.572 -7.081 0.508 1.00 0.00 C ATOM 245 O CYS A 17 -5.365 -7.345 0.571 1.00 0.00 O ATOM 246 CB CYS A 17 -7.480 -6.628 -1.773 1.00 0.00 C ATOM 247 SG CYS A 17 -7.963 -5.439 -3.066 1.00 0.00 S ATOM 0 H CYS A 17 -5.627 -5.011 -1.608 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.943 -5.499 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.650 -7.229 -2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.312 -7.309 -1.596 1.00 0.00 H new ATOM 252 N SER A 18 -7.480 -7.682 1.244 1.00 0.00 N ATOM 253 CA SER A 18 -7.167 -8.688 2.224 1.00 0.00 C ATOM 254 C SER A 18 -6.639 -9.939 1.511 1.00 0.00 C ATOM 255 O SER A 18 -7.401 -10.692 0.877 1.00 0.00 O ATOM 256 CB SER A 18 -8.435 -8.999 3.046 1.00 0.00 C ATOM 257 OG SER A 18 -8.140 -9.723 4.233 1.00 0.00 O ATOM 0 H SER A 18 -8.477 -7.478 1.173 1.00 0.00 H new ATOM 0 HA SER A 18 -6.394 -8.334 2.906 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.935 -8.066 3.306 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.130 -9.574 2.435 1.00 0.00 H new ATOM 0 HG SER A 18 -8.970 -9.898 4.724 1.00 0.00 H new ATOM 263 N GLY A 19 -5.343 -10.122 1.570 1.00 0.00 N ATOM 264 CA GLY A 19 -4.703 -11.221 0.901 1.00 0.00 C ATOM 265 C GLY A 19 -3.651 -10.717 -0.048 1.00 0.00 C ATOM 266 O GLY A 19 -2.832 -11.485 -0.565 1.00 0.00 O ATOM 0 H GLY A 19 -4.705 -9.513 2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.250 -11.888 1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.445 -11.804 0.355 1.00 0.00 H new ATOM 270 N GLN A 20 -3.677 -9.423 -0.286 1.00 0.00 N ATOM 271 CA GLN A 20 -2.719 -8.775 -1.151 1.00 0.00 C ATOM 272 C GLN A 20 -1.483 -8.413 -0.382 1.00 0.00 C ATOM 273 O GLN A 20 -0.373 -8.659 -0.829 1.00 0.00 O ATOM 274 CB GLN A 20 -3.336 -7.536 -1.803 1.00 0.00 C ATOM 275 CG GLN A 20 -4.400 -7.878 -2.810 1.00 0.00 C ATOM 276 CD GLN A 20 -3.854 -8.642 -3.991 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.694 -8.463 -4.387 1.00 0.00 O ATOM 278 NE2 GLN A 20 -4.669 -9.473 -4.571 1.00 0.00 N ATOM 0 H GLN A 20 -4.367 -8.790 0.118 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.439 -9.470 -1.942 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.765 -6.899 -1.029 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.551 -6.959 -2.292 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.177 -8.470 -2.326 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.871 -6.960 -3.162 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.617 -9.591 -4.213 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.360 -10.007 -5.384 1.00 0.00 H new ATOM 287 N GLY A 21 -1.666 -7.859 0.781 1.00 0.00 N ATOM 288 CA GLY A 21 -0.535 -7.486 1.553 1.00 0.00 C ATOM 289 C GLY A 21 -0.809 -6.351 2.476 1.00 0.00 C ATOM 290 O GLY A 21 -1.978 -6.026 2.784 1.00 0.00 O ATOM 0 H GLY A 21 -2.573 -7.661 1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.198 -8.345 2.133 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.281 -7.214 0.884 1.00 0.00 H new ATOM 294 N ASN A 22 0.242 -5.758 2.900 1.00 0.00 N ATOM 295 CA ASN A 22 0.236 -4.634 3.773 1.00 0.00 C ATOM 296 C ASN A 22 0.744 -3.462 2.983 1.00 0.00 C ATOM 297 O ASN A 22 1.562 -3.634 2.070 1.00 0.00 O ATOM 298 CB ASN A 22 1.148 -4.889 4.987 1.00 0.00 C ATOM 299 CG ASN A 22 0.660 -6.021 5.886 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.112 -5.795 6.819 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.099 -7.230 5.626 1.00 0.00 N ATOM 0 H ASN A 22 1.182 -6.055 2.637 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.769 -4.446 4.150 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.153 -5.123 4.634 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.221 -3.974 5.575 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.801 -8.016 6.204 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.738 -7.384 4.846 1.00 0.00 H new ATOM 308 N CYS A 23 0.252 -2.304 3.285 1.00 0.00 N ATOM 309 CA CYS A 23 0.644 -1.109 2.589 1.00 0.00 C ATOM 310 C CYS A 23 1.949 -0.593 3.161 1.00 0.00 C ATOM 311 O CYS A 23 1.991 -0.100 4.307 1.00 0.00 O ATOM 312 CB CYS A 23 -0.462 -0.044 2.707 1.00 0.00 C ATOM 313 SG CYS A 23 -0.120 1.524 1.842 1.00 0.00 S ATOM 0 H CYS A 23 -0.436 -2.154 4.023 1.00 0.00 H new ATOM 0 HA CYS A 23 0.790 -1.335 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.390 -0.461 2.317 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.628 0.170 3.763 1.00 0.00 H new ATOM 318 N VAL A 24 3.021 -0.770 2.427 1.00 0.00 N ATOM 319 CA VAL A 24 4.298 -0.247 2.837 1.00 0.00 C ATOM 320 C VAL A 24 4.461 1.132 2.213 1.00 0.00 C ATOM 321 O VAL A 24 4.422 1.277 0.994 1.00 0.00 O ATOM 322 CB VAL A 24 5.505 -1.208 2.502 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.623 -1.527 1.019 1.00 0.00 C ATOM 324 CG2 VAL A 24 6.820 -0.653 3.043 1.00 0.00 C ATOM 0 H VAL A 24 3.032 -1.274 1.540 1.00 0.00 H new ATOM 0 HA VAL A 24 4.317 -0.168 3.924 1.00 0.00 H new ATOM 0 HB VAL A 24 5.289 -2.150 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.472 -2.191 0.856 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.710 -2.015 0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.772 -0.604 0.459 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.632 -1.337 2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.016 0.321 2.594 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.752 -0.546 4.126 1.00 0.00 H new ATOM 334 N PRO A 25 4.559 2.173 3.036 1.00 0.00 N ATOM 335 CA PRO A 25 4.605 3.534 2.549 1.00 0.00 C ATOM 336 C PRO A 25 5.941 3.926 1.914 1.00 0.00 C ATOM 337 O PRO A 25 7.018 3.423 2.282 1.00 0.00 O ATOM 338 CB PRO A 25 4.321 4.377 3.791 1.00 0.00 C ATOM 339 CG PRO A 25 4.802 3.546 4.928 1.00 0.00 C ATOM 340 CD PRO A 25 4.620 2.110 4.513 1.00 0.00 C ATOM 0 HA PRO A 25 3.886 3.680 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.844 5.332 3.749 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.258 4.599 3.884 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.849 3.757 5.148 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.236 3.763 5.834 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.448 1.488 4.853 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.708 1.685 4.933 1.00 0.00 H new ATOM 348 N LEU A 26 5.845 4.800 0.945 1.00 0.00 N ATOM 349 CA LEU A 26 6.979 5.365 0.253 1.00 0.00 C ATOM 350 C LEU A 26 6.854 6.874 0.323 1.00 0.00 C ATOM 351 O LEU A 26 5.774 7.395 0.063 1.00 0.00 O ATOM 352 CB LEU A 26 7.076 4.918 -1.234 1.00 0.00 C ATOM 353 CG LEU A 26 7.542 3.476 -1.536 1.00 0.00 C ATOM 354 CD1 LEU A 26 6.516 2.441 -1.147 1.00 0.00 C ATOM 355 CD2 LEU A 26 7.910 3.327 -3.000 1.00 0.00 C ATOM 0 H LEU A 26 4.949 5.150 0.604 1.00 0.00 H new ATOM 0 HA LEU A 26 7.887 5.008 0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.093 5.051 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.756 5.601 -1.743 1.00 0.00 H new ATOM 0 HG LEU A 26 8.426 3.298 -0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.896 1.446 -1.381 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.316 2.511 -0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.594 2.617 -1.701 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.235 2.304 -3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.041 3.553 -3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.718 4.016 -3.244 1.00 0.00 H new ATOM 367 N PRO A 27 7.945 7.580 0.689 1.00 0.00 N ATOM 368 CA PRO A 27 7.969 9.049 0.891 1.00 0.00 C ATOM 369 C PRO A 27 7.138 9.867 -0.119 1.00 0.00 C ATOM 370 O PRO A 27 6.231 10.622 0.264 1.00 0.00 O ATOM 371 CB PRO A 27 9.447 9.370 0.742 1.00 0.00 C ATOM 372 CG PRO A 27 10.137 8.180 1.308 1.00 0.00 C ATOM 373 CD PRO A 27 9.282 6.990 0.962 1.00 0.00 C ATOM 0 HA PRO A 27 7.520 9.317 1.847 1.00 0.00 H new ATOM 0 HB2 PRO A 27 9.717 9.528 -0.302 1.00 0.00 H new ATOM 0 HB3 PRO A 27 9.714 10.279 1.281 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.137 8.075 0.888 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.253 8.275 2.388 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.669 6.458 0.093 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.243 6.274 1.783 1.00 0.00 H new ATOM 381 N PHE A 28 7.431 9.713 -1.386 1.00 0.00 N ATOM 382 CA PHE A 28 6.725 10.460 -2.415 1.00 0.00 C ATOM 383 C PHE A 28 5.565 9.659 -2.939 1.00 0.00 C ATOM 384 O PHE A 28 4.435 10.140 -3.036 1.00 0.00 O ATOM 385 CB PHE A 28 7.627 10.741 -3.617 1.00 0.00 C ATOM 386 CG PHE A 28 8.870 11.522 -3.360 1.00 0.00 C ATOM 387 CD1 PHE A 28 8.837 12.900 -3.289 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.084 10.875 -3.241 1.00 0.00 C ATOM 389 CE1 PHE A 28 9.997 13.617 -3.102 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.241 11.581 -3.047 1.00 0.00 C ATOM 391 CZ PHE A 28 11.200 12.951 -2.980 1.00 0.00 C ATOM 0 H PHE A 28 8.151 9.081 -1.736 1.00 0.00 H new ATOM 0 HA PHE A 28 6.397 11.391 -1.954 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.912 9.786 -4.058 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.040 11.275 -4.364 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.894 13.419 -3.381 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.121 9.797 -3.302 1.00 0.00 H new ATOM 0 HE1 PHE A 28 9.966 14.695 -3.051 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.183 11.061 -2.947 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.112 13.510 -2.831 1.00 0.00 H new ATOM 401 N LEU A 29 5.852 8.410 -3.216 1.00 0.00 N ATOM 402 CA LEU A 29 4.965 7.542 -3.972 1.00 0.00 C ATOM 403 C LEU A 29 3.785 7.018 -3.146 1.00 0.00 C ATOM 404 O LEU A 29 2.979 6.237 -3.628 1.00 0.00 O ATOM 405 CB LEU A 29 5.789 6.403 -4.589 1.00 0.00 C ATOM 406 CG LEU A 29 7.088 6.848 -5.313 1.00 0.00 C ATOM 407 CD1 LEU A 29 7.830 5.674 -5.909 1.00 0.00 C ATOM 408 CD2 LEU A 29 6.819 7.912 -6.372 1.00 0.00 C ATOM 0 H LEU A 29 6.717 7.957 -2.922 1.00 0.00 H new ATOM 0 HA LEU A 29 4.508 8.131 -4.768 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.054 5.699 -3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.162 5.865 -5.300 1.00 0.00 H new ATOM 0 HG LEU A 29 7.727 7.296 -4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.733 6.029 -6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.102 4.976 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.191 5.170 -6.634 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.756 8.193 -6.852 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.133 7.515 -7.120 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.375 8.790 -5.902 1.00 0.00 H new ATOM 420 N GLY A 30 3.722 7.418 -1.898 1.00 0.00 N ATOM 421 CA GLY A 30 2.608 7.081 -1.050 1.00 0.00 C ATOM 422 C GLY A 30 2.794 5.765 -0.371 1.00 0.00 C ATOM 423 O GLY A 30 2.948 5.694 0.853 1.00 0.00 O ATOM 0 H GLY A 30 4.440 7.984 -1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.477 7.860 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.695 7.055 -1.645 1.00 0.00 H new ATOM 427 N GLY A 31 2.813 4.739 -1.146 1.00 0.00 N ATOM 428 CA GLY A 31 2.982 3.433 -0.637 1.00 0.00 C ATOM 429 C GLY A 31 2.613 2.432 -1.661 1.00 0.00 C ATOM 430 O GLY A 31 1.958 2.779 -2.642 1.00 0.00 O ATOM 0 H GLY A 31 2.710 4.788 -2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.018 3.286 -0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.365 3.299 0.252 1.00 0.00 H new ATOM 434 N VAL A 32 3.037 1.222 -1.466 1.00 0.00 N ATOM 435 CA VAL A 32 2.708 0.126 -2.357 1.00 0.00 C ATOM 436 C VAL A 32 2.319 -1.091 -1.541 1.00 0.00 C ATOM 437 O VAL A 32 2.790 -1.284 -0.411 1.00 0.00 O ATOM 438 CB VAL A 32 3.862 -0.260 -3.356 1.00 0.00 C ATOM 439 CG1 VAL A 32 4.171 0.867 -4.332 1.00 0.00 C ATOM 440 CG2 VAL A 32 5.124 -0.704 -2.627 1.00 0.00 C ATOM 0 H VAL A 32 3.628 0.953 -0.679 1.00 0.00 H new ATOM 0 HA VAL A 32 1.876 0.472 -2.970 1.00 0.00 H new ATOM 0 HB VAL A 32 3.497 -1.109 -3.934 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.973 0.558 -5.003 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.279 1.098 -4.915 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.482 1.753 -3.778 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.894 -0.961 -3.355 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.481 0.106 -1.992 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.901 -1.576 -2.012 1.00 0.00 H new ATOM 450 N CYS A 33 1.432 -1.864 -2.078 1.00 0.00 N ATOM 451 CA CYS A 33 1.015 -3.080 -1.443 1.00 0.00 C ATOM 452 C CYS A 33 2.008 -4.176 -1.693 1.00 0.00 C ATOM 453 O CYS A 33 2.419 -4.405 -2.846 1.00 0.00 O ATOM 454 CB CYS A 33 -0.353 -3.483 -1.928 1.00 0.00 C ATOM 455 SG CYS A 33 -1.630 -2.328 -1.428 1.00 0.00 S ATOM 0 H CYS A 33 0.974 -1.674 -2.969 1.00 0.00 H new ATOM 0 HA CYS A 33 0.963 -2.907 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.341 -3.558 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.594 -4.474 -1.543 1.00 0.00 H new ATOM 460 N ALA A 34 2.387 -4.855 -0.635 1.00 0.00 N ATOM 461 CA ALA A 34 3.354 -5.903 -0.691 1.00 0.00 C ATOM 462 C ALA A 34 3.108 -6.814 0.479 1.00 0.00 C ATOM 463 O ALA A 34 2.342 -6.464 1.356 1.00 0.00 O ATOM 464 CB ALA A 34 4.763 -5.327 -0.636 1.00 0.00 C ATOM 0 H ALA A 34 2.019 -4.684 0.301 1.00 0.00 H new ATOM 0 HA ALA A 34 3.262 -6.457 -1.625 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.490 -6.138 -0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.916 -4.657 -1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.893 -4.773 0.293 1.00 0.00 H new ATOM 470 N VAL A 35 3.739 -7.952 0.476 1.00 0.00 N ATOM 471 CA VAL A 35 3.600 -8.962 1.518 1.00 0.00 C ATOM 472 C VAL A 35 3.800 -8.391 2.953 1.00 0.00 C ATOM 473 O VAL A 35 4.933 -7.966 3.301 1.00 0.00 O ATOM 474 CB VAL A 35 4.530 -10.187 1.235 1.00 0.00 C ATOM 475 CG1 VAL A 35 5.978 -9.765 1.012 1.00 0.00 C ATOM 476 CG2 VAL A 35 4.434 -11.217 2.343 1.00 0.00 C ATOM 477 OXT VAL A 35 2.820 -8.382 3.746 1.00 0.00 O ATOM 0 H VAL A 35 4.385 -8.223 -0.265 1.00 0.00 H new ATOM 0 HA VAL A 35 2.568 -9.310 1.486 1.00 0.00 H new ATOM 0 HB VAL A 35 4.178 -10.646 0.311 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.588 -10.647 0.819 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.033 -9.091 0.157 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.349 -9.254 1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.092 -12.056 2.117 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.734 -10.764 3.288 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.407 -11.572 2.422 1.00 0.00 H new TER 487 VAL A 35