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+ -142:sc= 0.191 (180deg=0.0193) USER MOD Single : A 6 GLN : amide:sc= -0.878 K(o=-0.88,f=-1.6) USER MOD Single : A 10 ASN : amide:sc= -0.166 K(o=-0.17,f=-5.2!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0741 USER MOD Single : A 20 GLN : amide:sc= -0.914 K(o=-0.91,f=-7.6!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.157 -1.664 -3.604 1.00 0.00 N ATOM 2 CA CYS A 1 -8.902 -1.923 -2.934 1.00 0.00 C ATOM 3 C CYS A 1 -7.806 -2.081 -3.974 1.00 0.00 C ATOM 4 O CYS A 1 -8.084 -2.320 -5.156 1.00 0.00 O ATOM 5 CB CYS A 1 -9.024 -3.183 -2.068 1.00 0.00 C ATOM 6 SG CYS A 1 -9.502 -4.695 -2.969 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.707 -0.972 -3.056 1.00 0.00 H new ATOM 0 H2 CYS A 1 -9.971 -1.285 -4.554 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.697 -2.549 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.649 -1.088 -2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.069 -3.360 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.759 -2.997 -1.285 1.00 0.00 H new ATOM 13 N VAL A 2 -6.573 -1.927 -3.563 1.00 0.00 N ATOM 14 CA VAL A 2 -5.462 -2.048 -4.472 1.00 0.00 C ATOM 15 C VAL A 2 -4.678 -3.318 -4.224 1.00 0.00 C ATOM 16 O VAL A 2 -4.716 -3.890 -3.126 1.00 0.00 O ATOM 17 CB VAL A 2 -4.544 -0.800 -4.472 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.270 0.393 -5.068 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.056 -0.469 -3.077 1.00 0.00 C ATOM 0 H VAL A 2 -6.312 -1.716 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.889 -2.111 -5.473 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.674 -1.031 -5.087 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.611 1.261 -5.060 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.560 0.167 -6.094 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.161 0.609 -4.478 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.415 0.412 -3.115 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.910 -0.268 -2.431 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.491 -1.312 -2.680 1.00 0.00 H new ATOM 29 N LEU A 3 -4.012 -3.773 -5.256 1.00 0.00 N ATOM 30 CA LEU A 3 -3.284 -5.017 -5.220 1.00 0.00 C ATOM 31 C LEU A 3 -1.793 -4.759 -5.011 1.00 0.00 C ATOM 32 O LEU A 3 -1.379 -3.605 -4.879 1.00 0.00 O ATOM 33 CB LEU A 3 -3.482 -5.789 -6.526 1.00 0.00 C ATOM 34 CG LEU A 3 -4.923 -6.036 -6.994 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.919 -6.742 -8.336 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.697 -6.854 -5.979 1.00 0.00 C ATOM 0 H LEU A 3 -3.959 -3.287 -6.151 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.667 -5.608 -4.388 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.959 -5.251 -7.317 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.992 -6.757 -6.422 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.416 -5.069 -7.096 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.946 -6.913 -8.660 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.405 -6.123 -9.071 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.404 -7.698 -8.243 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.714 -7.012 -6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.207 -7.818 -5.839 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.727 -6.321 -5.029 1.00 0.00 H new ATOM 48 N ILE A 4 -0.995 -5.816 -5.020 1.00 0.00 N ATOM 49 CA ILE A 4 0.450 -5.704 -4.812 1.00 0.00 C ATOM 50 C ILE A 4 1.133 -4.843 -5.888 1.00 0.00 C ATOM 51 O ILE A 4 0.899 -5.008 -7.093 1.00 0.00 O ATOM 52 CB ILE A 4 1.156 -7.087 -4.714 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.844 -7.967 -5.941 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.773 -7.794 -3.422 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.583 -9.293 -5.963 1.00 0.00 C ATOM 0 H ILE A 4 -1.322 -6.770 -5.170 1.00 0.00 H new ATOM 0 HA ILE A 4 0.560 -5.203 -3.850 1.00 0.00 H new ATOM 0 HB ILE A 4 2.232 -6.913 -4.702 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.228 -8.161 -5.971 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.092 -7.411 -6.845 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.277 -8.759 -3.372 1.00 0.00 H new ATOM 0 HG22 ILE A 4 1.073 -7.184 -2.570 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.306 -7.946 -3.397 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.306 -9.849 -6.859 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.658 -9.111 -5.967 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.317 -9.873 -5.079 1.00 0.00 H new ATOM 67 N GLY A 5 1.934 -3.907 -5.439 1.00 0.00 N ATOM 68 CA GLY A 5 2.652 -3.015 -6.319 1.00 0.00 C ATOM 69 C GLY A 5 1.930 -1.699 -6.497 1.00 0.00 C ATOM 70 O GLY A 5 2.539 -0.672 -6.842 1.00 0.00 O ATOM 0 H GLY A 5 2.107 -3.741 -4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.648 -2.831 -5.916 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.784 -3.491 -7.290 1.00 0.00 H new ATOM 74 N GLN A 6 0.641 -1.717 -6.257 1.00 0.00 N ATOM 75 CA GLN A 6 -0.189 -0.544 -6.391 1.00 0.00 C ATOM 76 C GLN A 6 -0.060 0.320 -5.153 1.00 0.00 C ATOM 77 O GLN A 6 0.250 -0.172 -4.060 1.00 0.00 O ATOM 78 CB GLN A 6 -1.640 -0.946 -6.633 1.00 0.00 C ATOM 79 CG GLN A 6 -1.856 -1.678 -7.952 1.00 0.00 C ATOM 80 CD GLN A 6 -3.283 -2.165 -8.155 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.246 -1.582 -7.660 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.433 -3.236 -8.872 1.00 0.00 N ATOM 0 H GLN A 6 0.135 -2.552 -5.961 1.00 0.00 H new ATOM 0 HA GLN A 6 0.145 0.036 -7.252 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.974 -1.583 -5.814 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.264 -0.052 -6.616 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.588 -1.014 -8.774 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.180 -2.532 -7.998 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.618 -3.701 -9.271 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.366 -3.613 -9.036 1.00 0.00 H new ATOM 91 N ARG A 7 -0.318 1.587 -5.333 1.00 0.00 N ATOM 92 CA ARG A 7 -0.122 2.587 -4.309 1.00 0.00 C ATOM 93 C ARG A 7 -1.349 2.682 -3.423 1.00 0.00 C ATOM 94 O ARG A 7 -2.486 2.683 -3.905 1.00 0.00 O ATOM 95 CB ARG A 7 0.232 3.938 -4.993 1.00 0.00 C ATOM 96 CG ARG A 7 0.491 5.139 -4.078 1.00 0.00 C ATOM 97 CD ARG A 7 -0.789 5.787 -3.560 1.00 0.00 C ATOM 98 NE ARG A 7 -0.516 6.920 -2.678 1.00 0.00 N ATOM 99 CZ ARG A 7 -1.409 7.863 -2.348 1.00 0.00 C ATOM 100 NH1 ARG A 7 -2.657 7.786 -2.793 1.00 0.00 N ATOM 101 NH2 ARG A 7 -1.060 8.865 -1.568 1.00 0.00 N ATOM 0 H ARG A 7 -0.677 1.964 -6.210 1.00 0.00 H new ATOM 0 HA ARG A 7 0.707 2.311 -3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.119 3.784 -5.607 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.582 4.198 -5.669 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.097 4.818 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.073 5.883 -4.622 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.392 6.123 -4.404 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.379 5.044 -3.023 1.00 0.00 H new ATOM 0 HE ARG A 7 0.422 6.999 -2.285 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.939 7.007 -3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.334 8.506 -2.540 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.106 8.926 -1.212 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.744 9.580 -1.320 1.00 0.00 H new ATOM 115 N CYS A 8 -1.116 2.797 -2.150 1.00 0.00 N ATOM 116 CA CYS A 8 -2.168 2.842 -1.180 1.00 0.00 C ATOM 117 C CYS A 8 -1.895 3.914 -0.130 1.00 0.00 C ATOM 118 O CYS A 8 -0.790 4.475 -0.063 1.00 0.00 O ATOM 119 CB CYS A 8 -2.274 1.476 -0.514 1.00 0.00 C ATOM 120 SG CYS A 8 -0.705 0.896 0.186 1.00 0.00 S ATOM 0 H CYS A 8 -0.179 2.863 -1.751 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.105 3.092 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.022 1.522 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.628 0.749 -1.245 1.00 0.00 H new ATOM 125 N ASP A 9 -2.896 4.211 0.657 1.00 0.00 N ATOM 126 CA ASP A 9 -2.797 5.134 1.774 1.00 0.00 C ATOM 127 C ASP A 9 -3.641 4.541 2.866 1.00 0.00 C ATOM 128 O ASP A 9 -4.830 4.312 2.679 1.00 0.00 O ATOM 129 CB ASP A 9 -3.311 6.533 1.403 1.00 0.00 C ATOM 130 CG ASP A 9 -3.092 7.568 2.504 1.00 0.00 C ATOM 131 OD1 ASP A 9 -3.922 7.663 3.441 1.00 0.00 O ATOM 132 OD2 ASP A 9 -2.096 8.343 2.437 1.00 0.00 O ATOM 0 H ASP A 9 -3.828 3.812 0.542 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.759 5.263 2.079 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.810 6.867 0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.376 6.473 1.177 1.00 0.00 H new ATOM 137 N ASN A 10 -3.021 4.270 3.979 1.00 0.00 N ATOM 138 CA ASN A 10 -3.637 3.512 5.079 1.00 0.00 C ATOM 139 C ASN A 10 -4.827 4.228 5.667 1.00 0.00 C ATOM 140 O ASN A 10 -5.788 3.597 6.088 1.00 0.00 O ATOM 141 CB ASN A 10 -2.639 3.236 6.228 1.00 0.00 C ATOM 142 CG ASN A 10 -1.355 2.509 5.834 1.00 0.00 C ATOM 143 OD1 ASN A 10 -0.831 2.664 4.734 1.00 0.00 O ATOM 144 ND2 ASN A 10 -0.831 1.721 6.735 1.00 0.00 N ATOM 0 H ASN A 10 -2.063 4.563 4.170 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.956 2.570 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.369 4.188 6.686 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.147 2.648 6.992 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.033 1.218 6.532 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.286 1.609 7.641 1.00 0.00 H new ATOM 151 N ASP A 11 -4.758 5.531 5.715 1.00 0.00 N ATOM 152 CA ASP A 11 -5.803 6.300 6.348 1.00 0.00 C ATOM 153 C ASP A 11 -6.874 6.744 5.385 1.00 0.00 C ATOM 154 O ASP A 11 -8.047 6.499 5.608 1.00 0.00 O ATOM 155 CB ASP A 11 -5.251 7.493 7.128 1.00 0.00 C ATOM 156 CG ASP A 11 -4.403 7.084 8.310 1.00 0.00 C ATOM 157 OD1 ASP A 11 -4.948 6.855 9.406 1.00 0.00 O ATOM 158 OD2 ASP A 11 -3.171 6.980 8.166 1.00 0.00 O ATOM 0 H ASP A 11 -3.994 6.083 5.326 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.272 5.620 7.059 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.656 8.114 6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.081 8.107 7.478 1.00 0.00 H new ATOM 163 N ARG A 12 -6.482 7.375 4.310 1.00 0.00 N ATOM 164 CA ARG A 12 -7.449 7.951 3.381 1.00 0.00 C ATOM 165 C ARG A 12 -7.910 6.956 2.344 1.00 0.00 C ATOM 166 O ARG A 12 -9.031 7.047 1.822 1.00 0.00 O ATOM 167 CB ARG A 12 -6.854 9.155 2.683 1.00 0.00 C ATOM 168 CG ARG A 12 -6.524 10.311 3.594 1.00 0.00 C ATOM 169 CD ARG A 12 -5.698 11.341 2.859 1.00 0.00 C ATOM 170 NE ARG A 12 -4.412 10.777 2.425 1.00 0.00 N ATOM 171 CZ ARG A 12 -3.539 11.376 1.624 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.825 12.553 1.087 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.390 10.784 1.355 1.00 0.00 N ATOM 0 H ARG A 12 -5.506 7.509 4.047 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.315 8.249 3.972 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.945 8.846 2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.553 9.499 1.921 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.443 10.767 3.961 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.977 9.951 4.465 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.251 11.703 1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.522 12.200 3.507 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.170 9.847 2.768 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.718 13.002 1.289 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.152 13.010 0.472 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.178 9.873 1.762 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.714 11.238 0.740 1.00 0.00 H new ATOM 187 N GLY A 13 -7.071 6.017 2.044 1.00 0.00 N ATOM 188 CA GLY A 13 -7.372 5.076 1.015 1.00 0.00 C ATOM 189 C GLY A 13 -6.622 5.436 -0.252 1.00 0.00 C ATOM 190 O GLY A 13 -6.145 6.576 -0.382 1.00 0.00 O ATOM 0 H GLY A 13 -6.168 5.882 2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.097 4.072 1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.445 5.066 0.822 1.00 0.00 H new ATOM 194 N PRO A 14 -6.499 4.520 -1.211 1.00 0.00 N ATOM 195 CA PRO A 14 -7.065 3.170 -1.115 1.00 0.00 C ATOM 196 C PRO A 14 -6.219 2.245 -0.239 1.00 0.00 C ATOM 197 O PRO A 14 -5.082 2.559 0.097 1.00 0.00 O ATOM 198 CB PRO A 14 -7.043 2.691 -2.559 1.00 0.00 C ATOM 199 CG PRO A 14 -5.882 3.394 -3.163 1.00 0.00 C ATOM 200 CD PRO A 14 -5.793 4.731 -2.483 1.00 0.00 C ATOM 0 HA PRO A 14 -8.054 3.169 -0.657 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.927 1.609 -2.617 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.971 2.940 -3.075 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.965 2.823 -3.018 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.017 3.514 -4.238 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.757 5.031 -2.322 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.263 5.515 -3.077 1.00 0.00 H new ATOM 208 N ARG A 15 -6.789 1.131 0.128 1.00 0.00 N ATOM 209 CA ARG A 15 -6.138 0.150 0.967 1.00 0.00 C ATOM 210 C ARG A 15 -5.946 -1.137 0.192 1.00 0.00 C ATOM 211 O ARG A 15 -6.580 -1.342 -0.856 1.00 0.00 O ATOM 212 CB ARG A 15 -6.976 -0.089 2.224 1.00 0.00 C ATOM 213 CG ARG A 15 -7.051 1.125 3.129 1.00 0.00 C ATOM 214 CD ARG A 15 -7.986 0.908 4.301 1.00 0.00 C ATOM 215 NE ARG A 15 -7.897 2.021 5.250 1.00 0.00 N ATOM 216 CZ ARG A 15 -8.907 2.756 5.720 1.00 0.00 C ATOM 217 NH1 ARG A 15 -10.158 2.521 5.335 1.00 0.00 N ATOM 218 NH2 ARG A 15 -8.644 3.732 6.575 1.00 0.00 N ATOM 0 H ARG A 15 -7.735 0.870 -0.150 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.158 0.518 1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.985 -0.379 1.931 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.553 -0.925 2.782 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.054 1.361 3.501 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.388 1.986 2.552 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.011 0.811 3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.735 -0.026 4.804 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.964 2.259 5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.355 1.771 4.672 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -10.920 3.091 5.702 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.682 3.912 6.864 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.403 4.304 6.945 1.00 0.00 H new ATOM 232 N CYS A 16 -5.082 -1.981 0.690 1.00 0.00 N ATOM 233 CA CYS A 16 -4.727 -3.244 0.053 1.00 0.00 C ATOM 234 C CYS A 16 -5.879 -4.215 0.126 1.00 0.00 C ATOM 235 O CYS A 16 -6.616 -4.235 1.116 1.00 0.00 O ATOM 236 CB CYS A 16 -3.536 -3.844 0.789 1.00 0.00 C ATOM 237 SG CYS A 16 -2.123 -2.719 0.901 1.00 0.00 S ATOM 0 H CYS A 16 -4.589 -1.816 1.568 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.484 -3.059 -0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.845 -4.129 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.226 -4.757 0.280 1.00 0.00 H new ATOM 242 N CYS A 17 -6.072 -4.991 -0.932 1.00 0.00 N ATOM 243 CA CYS A 17 -7.081 -6.037 -0.916 1.00 0.00 C ATOM 244 C CYS A 17 -6.650 -7.108 0.078 1.00 0.00 C ATOM 245 O CYS A 17 -5.463 -7.209 0.405 1.00 0.00 O ATOM 246 CB CYS A 17 -7.245 -6.646 -2.307 1.00 0.00 C ATOM 247 SG CYS A 17 -7.736 -5.460 -3.605 1.00 0.00 S ATOM 0 H CYS A 17 -5.548 -4.916 -1.804 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.041 -5.615 -0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.304 -7.113 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.992 -7.438 -2.256 1.00 0.00 H new ATOM 252 N SER A 18 -7.611 -7.869 0.560 1.00 0.00 N ATOM 253 CA SER A 18 -7.410 -8.901 1.550 1.00 0.00 C ATOM 254 C SER A 18 -6.391 -9.958 1.098 1.00 0.00 C ATOM 255 O SER A 18 -6.720 -10.887 0.355 1.00 0.00 O ATOM 256 CB SER A 18 -8.774 -9.510 1.839 1.00 0.00 C ATOM 257 OG SER A 18 -9.516 -9.634 0.617 1.00 0.00 O ATOM 0 H SER A 18 -8.583 -7.782 0.263 1.00 0.00 H new ATOM 0 HA SER A 18 -6.983 -8.472 2.456 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.655 -10.488 2.305 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.320 -8.885 2.546 1.00 0.00 H new ATOM 0 HG SER A 18 -10.393 -10.028 0.806 1.00 0.00 H new ATOM 263 N GLY A 19 -5.159 -9.790 1.527 1.00 0.00 N ATOM 264 CA GLY A 19 -4.122 -10.706 1.156 1.00 0.00 C ATOM 265 C GLY A 19 -3.300 -10.161 0.017 1.00 0.00 C ATOM 266 O GLY A 19 -2.877 -10.899 -0.871 1.00 0.00 O ATOM 0 H GLY A 19 -4.859 -9.026 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.478 -10.898 2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.562 -11.661 0.867 1.00 0.00 H new ATOM 270 N GLN A 20 -3.116 -8.863 0.005 1.00 0.00 N ATOM 271 CA GLN A 20 -2.296 -8.205 -0.997 1.00 0.00 C ATOM 272 C GLN A 20 -1.190 -7.423 -0.357 1.00 0.00 C ATOM 273 O GLN A 20 -0.788 -6.367 -0.838 1.00 0.00 O ATOM 274 CB GLN A 20 -3.132 -7.336 -1.931 1.00 0.00 C ATOM 275 CG GLN A 20 -3.916 -8.139 -2.944 1.00 0.00 C ATOM 276 CD GLN A 20 -3.008 -8.876 -3.915 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.654 -8.347 -4.956 1.00 0.00 O ATOM 278 NE2 GLN A 20 -2.625 -10.076 -3.593 1.00 0.00 N ATOM 0 H GLN A 20 -3.529 -8.228 0.688 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.841 -8.982 -1.611 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.823 -6.736 -1.338 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.476 -6.641 -2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.550 -8.858 -2.424 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.577 -7.474 -3.500 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.937 -10.493 -2.716 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.012 -10.601 -4.217 1.00 0.00 H new ATOM 287 N GLY A 21 -0.699 -7.953 0.729 1.00 0.00 N ATOM 288 CA GLY A 21 0.368 -7.331 1.428 1.00 0.00 C ATOM 289 C GLY A 21 -0.100 -6.179 2.266 1.00 0.00 C ATOM 290 O GLY A 21 -1.307 -6.002 2.501 1.00 0.00 O ATOM 0 H GLY A 21 -1.031 -8.823 1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.860 -8.066 2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.112 -6.980 0.714 1.00 0.00 H new ATOM 294 N ASN A 22 0.833 -5.405 2.706 1.00 0.00 N ATOM 295 CA ASN A 22 0.564 -4.257 3.526 1.00 0.00 C ATOM 296 C ASN A 22 1.250 -3.103 2.881 1.00 0.00 C ATOM 297 O ASN A 22 2.184 -3.305 2.093 1.00 0.00 O ATOM 298 CB ASN A 22 1.119 -4.450 4.953 1.00 0.00 C ATOM 299 CG ASN A 22 0.533 -5.643 5.687 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.502 -5.537 6.342 1.00 0.00 O ATOM 301 ND2 ASN A 22 1.198 -6.768 5.625 1.00 0.00 N ATOM 0 H ASN A 22 1.823 -5.548 2.507 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.511 -4.097 3.611 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.201 -4.566 4.898 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.924 -3.548 5.533 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.861 -7.588 6.129 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.054 -6.825 5.073 1.00 0.00 H new ATOM 308 N CYS A 23 0.786 -1.919 3.168 1.00 0.00 N ATOM 309 CA CYS A 23 1.353 -0.713 2.614 1.00 0.00 C ATOM 310 C CYS A 23 2.744 -0.453 3.144 1.00 0.00 C ATOM 311 O CYS A 23 2.918 0.065 4.261 1.00 0.00 O ATOM 312 CB CYS A 23 0.465 0.488 2.905 1.00 0.00 C ATOM 313 SG CYS A 23 -1.154 0.442 2.100 1.00 0.00 S ATOM 0 H CYS A 23 -0.001 -1.758 3.796 1.00 0.00 H new ATOM 0 HA CYS A 23 1.418 -0.859 1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.318 0.562 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.986 1.393 2.592 1.00 0.00 H new ATOM 318 N VAL A 24 3.721 -0.835 2.377 1.00 0.00 N ATOM 319 CA VAL A 24 5.082 -0.546 2.685 1.00 0.00 C ATOM 320 C VAL A 24 5.338 0.872 2.186 1.00 0.00 C ATOM 321 O VAL A 24 4.992 1.205 1.047 1.00 0.00 O ATOM 322 CB VAL A 24 6.071 -1.591 2.048 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.964 -1.655 0.535 1.00 0.00 C ATOM 324 CG2 VAL A 24 7.505 -1.326 2.470 1.00 0.00 C ATOM 0 H VAL A 24 3.590 -1.361 1.513 1.00 0.00 H new ATOM 0 HA VAL A 24 5.261 -0.617 3.758 1.00 0.00 H new ATOM 0 HB VAL A 24 5.770 -2.566 2.432 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.669 -2.392 0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.951 -1.941 0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.195 -0.677 0.112 1.00 0.00 H new ATOM 0 HG21 VAL A 24 8.162 -2.066 2.012 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.801 -0.328 2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.583 -1.393 3.555 1.00 0.00 H new ATOM 334 N PRO A 25 5.840 1.748 3.040 1.00 0.00 N ATOM 335 CA PRO A 25 6.012 3.139 2.684 1.00 0.00 C ATOM 336 C PRO A 25 7.124 3.395 1.657 1.00 0.00 C ATOM 337 O PRO A 25 8.266 2.943 1.810 1.00 0.00 O ATOM 338 CB PRO A 25 6.297 3.830 4.014 1.00 0.00 C ATOM 339 CG PRO A 25 6.863 2.766 4.891 1.00 0.00 C ATOM 340 CD PRO A 25 6.255 1.470 4.431 1.00 0.00 C ATOM 0 HA PRO A 25 5.124 3.522 2.181 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.001 4.653 3.888 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.387 4.251 4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 25 7.950 2.735 4.812 1.00 0.00 H new ATOM 0 HG3 PRO A 25 6.625 2.957 5.937 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.974 0.652 4.478 1.00 0.00 H new ATOM 0 HD3 PRO A 25 5.406 1.184 5.052 1.00 0.00 H new ATOM 348 N LEU A 26 6.773 4.136 0.637 1.00 0.00 N ATOM 349 CA LEU A 26 7.673 4.520 -0.439 1.00 0.00 C ATOM 350 C LEU A 26 7.734 6.027 -0.506 1.00 0.00 C ATOM 351 O LEU A 26 6.721 6.670 -0.290 1.00 0.00 O ATOM 352 CB LEU A 26 7.211 3.964 -1.807 1.00 0.00 C ATOM 353 CG LEU A 26 7.680 2.553 -2.218 1.00 0.00 C ATOM 354 CD1 LEU A 26 9.187 2.498 -2.342 1.00 0.00 C ATOM 355 CD2 LEU A 26 7.193 1.491 -1.262 1.00 0.00 C ATOM 0 H LEU A 26 5.828 4.503 0.522 1.00 0.00 H new ATOM 0 HA LEU A 26 8.656 4.100 -0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.121 3.968 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.539 4.661 -2.578 1.00 0.00 H new ATOM 0 HG LEU A 26 7.240 2.345 -3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.492 1.493 -2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.516 3.210 -3.099 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.640 2.752 -1.384 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.548 0.514 -1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.576 1.698 -0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.103 1.493 -1.240 1.00 0.00 H new ATOM 367 N PRO A 27 8.907 6.606 -0.806 1.00 0.00 N ATOM 368 CA PRO A 27 9.116 8.065 -0.835 1.00 0.00 C ATOM 369 C PRO A 27 8.003 8.878 -1.535 1.00 0.00 C ATOM 370 O PRO A 27 7.278 9.637 -0.871 1.00 0.00 O ATOM 371 CB PRO A 27 10.443 8.211 -1.569 1.00 0.00 C ATOM 372 CG PRO A 27 11.190 6.976 -1.206 1.00 0.00 C ATOM 373 CD PRO A 27 10.161 5.881 -1.130 1.00 0.00 C ATOM 0 HA PRO A 27 9.106 8.472 0.176 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.297 8.288 -2.646 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.977 9.108 -1.255 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.951 6.746 -1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 27 11.704 7.096 -0.252 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.080 5.340 -2.073 1.00 0.00 H new ATOM 0 HD3 PRO A 27 10.411 5.148 -0.363 1.00 0.00 H new ATOM 381 N PHE A 28 7.814 8.667 -2.832 1.00 0.00 N ATOM 382 CA PHE A 28 6.874 9.493 -3.620 1.00 0.00 C ATOM 383 C PHE A 28 5.474 8.931 -3.627 1.00 0.00 C ATOM 384 O PHE A 28 4.499 9.655 -3.807 1.00 0.00 O ATOM 385 CB PHE A 28 7.345 9.627 -5.067 1.00 0.00 C ATOM 386 CG PHE A 28 8.694 10.235 -5.215 1.00 0.00 C ATOM 387 CD1 PHE A 28 8.856 11.606 -5.200 1.00 0.00 C ATOM 388 CD2 PHE A 28 9.805 9.433 -5.369 1.00 0.00 C ATOM 389 CE1 PHE A 28 10.106 12.161 -5.336 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.048 9.977 -5.504 1.00 0.00 C ATOM 391 CZ PHE A 28 11.202 11.339 -5.489 1.00 0.00 C ATOM 0 H PHE A 28 8.289 7.940 -3.367 1.00 0.00 H new ATOM 0 HA PHE A 28 6.856 10.469 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.351 8.639 -5.528 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.624 10.231 -5.618 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.995 12.247 -5.081 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.689 8.359 -5.383 1.00 0.00 H new ATOM 0 HE1 PHE A 28 10.229 13.234 -5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.909 9.336 -5.622 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.186 11.770 -5.598 1.00 0.00 H new ATOM 401 N LEU A 29 5.372 7.650 -3.433 1.00 0.00 N ATOM 402 CA LEU A 29 4.087 6.982 -3.516 1.00 0.00 C ATOM 403 C LEU A 29 3.385 6.982 -2.174 1.00 0.00 C ATOM 404 O LEU A 29 2.180 6.754 -2.082 1.00 0.00 O ATOM 405 CB LEU A 29 4.233 5.532 -4.042 1.00 0.00 C ATOM 406 CG LEU A 29 4.743 5.335 -5.495 1.00 0.00 C ATOM 407 CD1 LEU A 29 3.933 6.144 -6.480 1.00 0.00 C ATOM 408 CD2 LEU A 29 6.228 5.637 -5.637 1.00 0.00 C ATOM 0 H LEU A 29 6.158 7.037 -3.215 1.00 0.00 H new ATOM 0 HA LEU A 29 3.479 7.542 -4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.911 5.001 -3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.260 5.047 -3.960 1.00 0.00 H new ATOM 0 HG LEU A 29 4.607 4.279 -5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.318 5.982 -7.487 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.889 5.832 -6.436 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.007 7.202 -6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.533 5.484 -6.672 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.418 6.672 -5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.798 4.972 -4.988 1.00 0.00 H new ATOM 420 N GLY A 30 4.131 7.216 -1.142 1.00 0.00 N ATOM 421 CA GLY A 30 3.591 7.179 0.180 1.00 0.00 C ATOM 422 C GLY A 30 3.688 5.787 0.717 1.00 0.00 C ATOM 423 O GLY A 30 4.421 5.524 1.664 1.00 0.00 O ATOM 0 H GLY A 30 5.126 7.437 -1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.134 7.869 0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.551 7.505 0.169 1.00 0.00 H new ATOM 427 N GLY A 31 2.993 4.896 0.073 1.00 0.00 N ATOM 428 CA GLY A 31 3.005 3.521 0.425 1.00 0.00 C ATOM 429 C GLY A 31 2.421 2.693 -0.677 1.00 0.00 C ATOM 430 O GLY A 31 1.573 3.178 -1.436 1.00 0.00 O ATOM 0 H GLY A 31 2.395 5.116 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.027 3.200 0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.436 3.369 1.342 1.00 0.00 H new ATOM 434 N VAL A 32 2.908 1.490 -0.820 1.00 0.00 N ATOM 435 CA VAL A 32 2.376 0.550 -1.817 1.00 0.00 C ATOM 436 C VAL A 32 2.131 -0.800 -1.151 1.00 0.00 C ATOM 437 O VAL A 32 2.804 -1.147 -0.177 1.00 0.00 O ATOM 438 CB VAL A 32 3.317 0.353 -3.071 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.690 1.671 -3.732 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.556 -0.480 -2.761 1.00 0.00 C ATOM 0 H VAL A 32 3.678 1.119 -0.263 1.00 0.00 H new ATOM 0 HA VAL A 32 1.448 0.981 -2.191 1.00 0.00 H new ATOM 0 HB VAL A 32 2.726 -0.215 -3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.337 1.479 -4.588 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.786 2.178 -4.068 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.215 2.302 -3.015 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.162 -0.580 -3.661 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.140 0.012 -1.983 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.253 -1.469 -2.416 1.00 0.00 H new ATOM 450 N CYS A 33 1.175 -1.535 -1.653 1.00 0.00 N ATOM 451 CA CYS A 33 0.848 -2.834 -1.106 1.00 0.00 C ATOM 452 C CYS A 33 1.873 -3.843 -1.539 1.00 0.00 C ATOM 453 O CYS A 33 2.043 -4.075 -2.727 1.00 0.00 O ATOM 454 CB CYS A 33 -0.533 -3.259 -1.575 1.00 0.00 C ATOM 455 SG CYS A 33 -1.848 -2.154 -1.018 1.00 0.00 S ATOM 0 H CYS A 33 0.601 -1.256 -2.449 1.00 0.00 H new ATOM 0 HA CYS A 33 0.849 -2.774 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.542 -3.303 -2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.738 -4.267 -1.214 1.00 0.00 H new ATOM 460 N ALA A 34 2.584 -4.410 -0.601 1.00 0.00 N ATOM 461 CA ALA A 34 3.588 -5.380 -0.928 1.00 0.00 C ATOM 462 C ALA A 34 3.624 -6.480 0.101 1.00 0.00 C ATOM 463 O ALA A 34 3.364 -6.243 1.296 1.00 0.00 O ATOM 464 CB ALA A 34 4.951 -4.723 -1.048 1.00 0.00 C ATOM 0 H ALA A 34 2.485 -4.215 0.395 1.00 0.00 H new ATOM 0 HA ALA A 34 3.331 -5.819 -1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.698 -5.477 -1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.923 -3.968 -1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.213 -4.252 -0.100 1.00 0.00 H new ATOM 470 N VAL A 35 3.907 -7.672 -0.357 1.00 0.00 N ATOM 471 CA VAL A 35 4.042 -8.812 0.506 1.00 0.00 C ATOM 472 C VAL A 35 5.439 -8.825 1.123 1.00 0.00 C ATOM 473 O VAL A 35 5.562 -8.637 2.341 1.00 0.00 O ATOM 474 CB VAL A 35 3.696 -10.171 -0.204 1.00 0.00 C ATOM 475 CG1 VAL A 35 2.224 -10.208 -0.582 1.00 0.00 C ATOM 476 CG2 VAL A 35 4.547 -10.406 -1.451 1.00 0.00 C ATOM 477 OXT VAL A 35 6.438 -8.904 0.379 1.00 0.00 O ATOM 0 H VAL A 35 4.051 -7.878 -1.346 1.00 0.00 H new ATOM 0 HA VAL A 35 3.304 -8.715 1.303 1.00 0.00 H new ATOM 0 HB VAL A 35 3.918 -10.967 0.507 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.998 -11.155 -1.073 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.615 -10.111 0.317 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.002 -9.385 -1.261 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.271 -11.357 -1.906 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.377 -9.600 -2.165 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.601 -10.429 -1.173 1.00 0.00 H new