USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 233 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 Set 1.1: A 12 GLN : amide:sc= -0.0835 K(o=-0.49,f=-3!) USER MOD Set 1.2: A 22 THR OG1 : rot 180:sc= -0.41 USER MOD Single : A 1 SER N :NH3+ 169:sc= 0 (180deg=-0.177) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.841 K(o=-0.84,f=-3.2!) USER MOD Single : A 11 MET CE :methyl 146:sc= -0.422 (180deg=-1.9!) USER MOD Single : A 13 MET CE :methyl 159:sc= -0.398 (180deg=-0.911) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0398 USER MOD Single : A 18 GLN : amide:sc= -0.0204 X(o=-0.02,f=-0.065) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0486 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.950 8.791 -0.242 1.00 0.00 N ATOM 2 CA SER A 1 -13.902 7.670 -0.027 1.00 0.00 C ATOM 3 C SER A 1 -14.304 7.028 -1.351 1.00 0.00 C ATOM 4 O SER A 1 -15.433 6.567 -1.512 1.00 0.00 O ATOM 5 CB SER A 1 -15.139 8.212 0.692 1.00 0.00 C ATOM 6 OG SER A 1 -15.645 9.365 0.042 1.00 0.00 O ATOM 0 H1 SER A 1 -12.838 9.326 0.643 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.028 8.411 -0.537 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.318 9.421 -0.983 1.00 0.00 H new ATOM 0 HA SER A 1 -13.420 6.902 0.579 1.00 0.00 H new ATOM 0 HB2 SER A 1 -15.910 7.442 0.725 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.886 8.455 1.724 1.00 0.00 H new ATOM 0 HG SER A 1 -16.436 9.690 0.521 1.00 0.00 H new ATOM 14 N VAL A 2 -13.370 7.001 -2.297 1.00 0.00 N ATOM 15 CA VAL A 2 -13.626 6.414 -3.607 1.00 0.00 C ATOM 16 C VAL A 2 -13.806 4.903 -3.507 1.00 0.00 C ATOM 17 O VAL A 2 -13.370 4.279 -2.539 1.00 0.00 O ATOM 18 CB VAL A 2 -12.482 6.726 -4.594 1.00 0.00 C ATOM 19 CG1 VAL A 2 -11.170 6.135 -4.100 1.00 0.00 C ATOM 20 CG2 VAL A 2 -12.817 6.211 -5.986 1.00 0.00 C ATOM 0 H VAL A 2 -12.430 7.379 -2.180 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.548 6.859 -3.981 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.366 7.808 -4.652 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.376 6.366 -4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.922 6.561 -3.128 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.270 5.054 -4.007 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.997 6.441 -6.666 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.965 5.132 -5.949 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.729 6.690 -6.342 1.00 0.00 H new ATOM 30 N GLN A 3 -14.451 4.320 -4.512 1.00 0.00 N ATOM 31 CA GLN A 3 -14.691 2.880 -4.540 1.00 0.00 C ATOM 32 C GLN A 3 -13.388 2.103 -4.372 1.00 0.00 C ATOM 33 O GLN A 3 -12.322 2.692 -4.188 1.00 0.00 O ATOM 34 CB GLN A 3 -15.373 2.480 -5.850 1.00 0.00 C ATOM 35 CG GLN A 3 -14.783 3.156 -7.077 1.00 0.00 C ATOM 36 CD GLN A 3 -15.606 4.343 -7.541 1.00 0.00 C ATOM 37 OE1 GLN A 3 -16.640 4.662 -6.955 1.00 0.00 O ATOM 38 NE2 GLN A 3 -15.150 5.000 -8.600 1.00 0.00 N ATOM 0 H GLN A 3 -14.818 4.823 -5.320 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.348 2.632 -3.706 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -15.301 1.399 -5.972 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -16.434 2.724 -5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -13.769 3.487 -6.853 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -14.710 2.430 -7.887 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -14.288 4.699 -9.054 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -15.662 5.806 -8.960 1.00 0.00 H new ATOM 47 N ILE A 4 -13.481 0.779 -4.436 1.00 0.00 N ATOM 48 CA ILE A 4 -12.313 -0.080 -4.289 1.00 0.00 C ATOM 49 C ILE A 4 -12.403 -1.287 -5.221 1.00 0.00 C ATOM 50 O ILE A 4 -12.384 -2.435 -4.774 1.00 0.00 O ATOM 51 CB ILE A 4 -12.154 -0.566 -2.834 1.00 0.00 C ATOM 52 CG1 ILE A 4 -10.882 -1.400 -2.682 1.00 0.00 C ATOM 53 CG2 ILE A 4 -13.374 -1.369 -2.407 1.00 0.00 C ATOM 54 CD1 ILE A 4 -10.146 -1.147 -1.384 1.00 0.00 C ATOM 0 H ILE A 4 -14.356 0.277 -4.589 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.440 0.515 -4.557 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.070 0.306 -2.186 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -11.141 -2.457 -2.744 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.215 -1.186 -3.517 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -13.247 -1.705 -1.378 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.264 -0.744 -2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.487 -2.235 -3.060 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.254 -1.772 -1.344 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.856 -0.098 -1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -10.797 -1.389 -0.544 1.00 0.00 H new ATOM 66 N LEU A 5 -12.508 -1.016 -6.518 1.00 0.00 N ATOM 67 CA LEU A 5 -12.609 -2.077 -7.515 1.00 0.00 C ATOM 68 C LEU A 5 -11.325 -2.906 -7.589 1.00 0.00 C ATOM 69 O LEU A 5 -11.313 -3.983 -8.183 1.00 0.00 O ATOM 70 CB LEU A 5 -12.939 -1.500 -8.900 1.00 0.00 C ATOM 71 CG LEU A 5 -12.181 -0.229 -9.316 1.00 0.00 C ATOM 72 CD1 LEU A 5 -12.929 1.017 -8.866 1.00 0.00 C ATOM 73 CD2 LEU A 5 -10.757 -0.226 -8.773 1.00 0.00 C ATOM 0 H LEU A 5 -12.525 -0.072 -6.903 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.421 -2.734 -7.203 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.745 -2.271 -9.645 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.007 -1.286 -8.934 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.122 -0.222 -10.404 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -12.374 1.904 -9.171 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.918 1.032 -9.323 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.031 1.008 -7.781 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.250 0.687 -9.086 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.783 -0.272 -7.684 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.218 -1.091 -9.160 1.00 0.00 H new ATOM 85 N ARG A 6 -10.248 -2.405 -6.987 1.00 0.00 N ATOM 86 CA ARG A 6 -8.975 -3.118 -7.000 1.00 0.00 C ATOM 87 C ARG A 6 -7.936 -2.410 -6.136 1.00 0.00 C ATOM 88 O ARG A 6 -7.399 -1.371 -6.520 1.00 0.00 O ATOM 89 CB ARG A 6 -8.457 -3.250 -8.433 1.00 0.00 C ATOM 90 CG ARG A 6 -7.493 -4.409 -8.626 1.00 0.00 C ATOM 91 CD ARG A 6 -8.140 -5.550 -9.399 1.00 0.00 C ATOM 92 NE ARG A 6 -7.147 -6.452 -9.976 1.00 0.00 N ATOM 93 CZ ARG A 6 -6.315 -6.110 -10.957 1.00 0.00 C ATOM 94 NH1 ARG A 6 -6.352 -4.887 -11.472 1.00 0.00 N ATOM 95 NH2 ARG A 6 -5.442 -6.991 -11.424 1.00 0.00 N ATOM 0 H ARG A 6 -10.232 -1.515 -6.488 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.144 -4.112 -6.585 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.304 -3.377 -9.107 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.959 -2.323 -8.718 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.608 -4.062 -9.160 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.158 -4.771 -7.654 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.797 -6.111 -8.735 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.764 -5.141 -10.194 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.087 -7.400 -9.605 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.020 -4.204 -11.116 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.712 -4.631 -12.224 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.407 -7.932 -11.032 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.805 -6.728 -12.176 1.00 0.00 H new ATOM 109 N CYS A 7 -7.652 -2.986 -4.971 1.00 0.00 N ATOM 110 CA CYS A 7 -6.673 -2.418 -4.052 1.00 0.00 C ATOM 111 C CYS A 7 -6.160 -3.484 -3.083 1.00 0.00 C ATOM 112 O CYS A 7 -6.335 -3.370 -1.870 1.00 0.00 O ATOM 113 CB CYS A 7 -7.286 -1.253 -3.269 1.00 0.00 C ATOM 114 SG CYS A 7 -7.282 0.334 -4.166 1.00 0.00 S ATOM 0 H CYS A 7 -8.088 -3.847 -4.642 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.833 -2.046 -4.639 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.313 -1.507 -3.007 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.739 -1.131 -2.334 1.00 0.00 H new ATOM 119 N PRO A 8 -5.517 -4.542 -3.611 1.00 0.00 N ATOM 120 CA PRO A 8 -4.982 -5.632 -2.788 1.00 0.00 C ATOM 121 C PRO A 8 -4.107 -5.123 -1.647 1.00 0.00 C ATOM 122 O PRO A 8 -3.925 -3.918 -1.480 1.00 0.00 O ATOM 123 CB PRO A 8 -4.146 -6.447 -3.777 1.00 0.00 C ATOM 124 CG PRO A 8 -4.762 -6.175 -5.105 1.00 0.00 C ATOM 125 CD PRO A 8 -5.266 -4.759 -5.049 1.00 0.00 C ATOM 0 HA PRO A 8 -5.775 -6.203 -2.306 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.100 -6.143 -3.756 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.174 -7.510 -3.538 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.032 -6.298 -5.905 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.576 -6.871 -5.307 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.531 -4.055 -5.439 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.174 -4.632 -5.639 1.00 0.00 H new ATOM 133 N ASP A 9 -3.570 -6.053 -0.864 1.00 0.00 N ATOM 134 CA ASP A 9 -2.712 -5.702 0.263 1.00 0.00 C ATOM 135 C ASP A 9 -1.477 -4.942 -0.211 1.00 0.00 C ATOM 136 O ASP A 9 -0.766 -5.392 -1.109 1.00 0.00 O ATOM 137 CB ASP A 9 -2.291 -6.961 1.021 1.00 0.00 C ATOM 138 CG ASP A 9 -1.608 -7.976 0.124 1.00 0.00 C ATOM 139 OD1 ASP A 9 -0.397 -7.816 -0.138 1.00 0.00 O ATOM 140 OD2 ASP A 9 -2.283 -8.930 -0.313 1.00 0.00 O ATOM 0 H ASP A 9 -3.713 -7.055 -0.989 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.279 -5.056 0.933 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.617 -6.685 1.832 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.169 -7.417 1.478 1.00 0.00 H new ATOM 145 N GLY A 10 -1.231 -3.788 0.398 1.00 0.00 N ATOM 146 CA GLY A 10 -0.084 -2.983 0.024 1.00 0.00 C ATOM 147 C GLY A 10 -0.475 -1.758 -0.779 1.00 0.00 C ATOM 148 O GLY A 10 0.213 -0.739 -0.745 1.00 0.00 O ATOM 0 H GLY A 10 -1.805 -3.396 1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.446 -2.670 0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.608 -3.590 -0.559 1.00 0.00 H new ATOM 152 N MET A 11 -1.584 -1.861 -1.504 1.00 0.00 N ATOM 153 CA MET A 11 -2.068 -0.752 -2.320 1.00 0.00 C ATOM 154 C MET A 11 -3.094 0.075 -1.554 1.00 0.00 C ATOM 155 O MET A 11 -4.276 -0.264 -1.516 1.00 0.00 O ATOM 156 CB MET A 11 -2.682 -1.277 -3.619 1.00 0.00 C ATOM 157 CG MET A 11 -2.390 -0.400 -4.826 1.00 0.00 C ATOM 158 SD MET A 11 -1.055 -1.046 -5.850 1.00 0.00 S ATOM 159 CE MET A 11 -1.658 -2.699 -6.191 1.00 0.00 C ATOM 0 H MET A 11 -2.164 -2.699 -1.544 1.00 0.00 H new ATOM 0 HA MET A 11 -1.220 -0.112 -2.563 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.304 -2.282 -3.810 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.761 -1.361 -3.493 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.293 -0.308 -5.430 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.129 0.603 -4.487 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.349 -3.000 -7.192 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.246 -3.395 -5.460 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.746 -2.709 -6.128 1.00 0.00 H new ATOM 169 N GLN A 12 -2.633 1.161 -0.943 1.00 0.00 N ATOM 170 CA GLN A 12 -3.511 2.037 -0.176 1.00 0.00 C ATOM 171 C GLN A 12 -4.013 3.194 -1.036 1.00 0.00 C ATOM 172 O GLN A 12 -3.308 3.673 -1.922 1.00 0.00 O ATOM 173 CB GLN A 12 -2.778 2.579 1.051 1.00 0.00 C ATOM 174 CG GLN A 12 -2.930 1.706 2.285 1.00 0.00 C ATOM 175 CD GLN A 12 -1.813 0.688 2.419 1.00 0.00 C ATOM 176 OE1 GLN A 12 -0.989 0.532 1.518 1.00 0.00 O ATOM 177 NE2 GLN A 12 -1.784 -0.011 3.548 1.00 0.00 N ATOM 0 H GLN A 12 -1.657 1.456 -0.964 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.371 1.452 0.151 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.718 2.680 0.816 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.151 3.578 1.275 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.949 2.338 3.173 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.887 1.186 2.243 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.488 0.153 4.267 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.057 -0.711 3.696 1.00 0.00 H new ATOM 186 N MET A 13 -5.237 3.638 -0.765 1.00 0.00 N ATOM 187 CA MET A 13 -5.830 4.739 -1.512 1.00 0.00 C ATOM 188 C MET A 13 -5.098 6.047 -1.230 1.00 0.00 C ATOM 189 O MET A 13 -4.486 6.211 -0.174 1.00 0.00 O ATOM 190 CB MET A 13 -7.312 4.884 -1.159 1.00 0.00 C ATOM 191 CG MET A 13 -8.205 3.872 -1.856 1.00 0.00 C ATOM 192 SD MET A 13 -9.959 4.189 -1.585 1.00 0.00 S ATOM 193 CE MET A 13 -10.493 2.607 -0.940 1.00 0.00 C ATOM 0 H MET A 13 -5.835 3.252 -0.035 1.00 0.00 H new ATOM 0 HA MET A 13 -5.737 4.514 -2.574 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.432 4.780 -0.081 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.643 5.889 -1.421 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.998 3.887 -2.926 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.961 2.872 -1.499 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.423 2.735 -0.386 1.00 0.00 H new ATOM 0 HE2 MET A 13 -10.654 1.913 -1.765 1.00 0.00 H new ATOM 0 HE3 MET A 13 -9.727 2.208 -0.275 1.00 0.00 H new ATOM 203 N LEU A 14 -5.163 6.975 -2.179 1.00 0.00 N ATOM 204 CA LEU A 14 -4.506 8.268 -2.031 1.00 0.00 C ATOM 205 C LEU A 14 -5.530 9.377 -1.821 1.00 0.00 C ATOM 206 O LEU A 14 -6.735 9.152 -1.939 1.00 0.00 O ATOM 207 CB LEU A 14 -3.653 8.573 -3.265 1.00 0.00 C ATOM 208 CG LEU A 14 -2.476 7.622 -3.489 1.00 0.00 C ATOM 209 CD1 LEU A 14 -1.836 7.877 -4.845 1.00 0.00 C ATOM 210 CD2 LEU A 14 -1.451 7.774 -2.375 1.00 0.00 C ATOM 0 H LEU A 14 -5.664 6.855 -3.059 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.861 8.222 -1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.294 8.548 -4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.268 9.589 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.850 6.598 -3.474 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.000 7.192 -4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.574 7.718 -5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.474 8.904 -4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.620 7.090 -2.549 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.080 8.799 -2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.917 7.542 -1.417 1.00 0.00 H new ATOM 222 N ARG A 15 -5.046 10.575 -1.508 1.00 0.00 N ATOM 223 CA ARG A 15 -5.923 11.718 -1.284 1.00 0.00 C ATOM 224 C ARG A 15 -6.778 11.996 -2.515 1.00 0.00 C ATOM 225 O ARG A 15 -7.916 12.456 -2.402 1.00 0.00 O ATOM 226 CB ARG A 15 -5.098 12.958 -0.930 1.00 0.00 C ATOM 227 CG ARG A 15 -4.041 13.301 -1.965 1.00 0.00 C ATOM 228 CD ARG A 15 -2.827 13.955 -1.323 1.00 0.00 C ATOM 229 NE ARG A 15 -1.914 12.969 -0.751 1.00 0.00 N ATOM 230 CZ ARG A 15 -1.068 12.235 -1.471 1.00 0.00 C ATOM 231 NH1 ARG A 15 -1.015 12.375 -2.790 1.00 0.00 N ATOM 232 NH2 ARG A 15 -0.274 11.361 -0.870 1.00 0.00 N ATOM 0 H ARG A 15 -4.052 10.779 -1.404 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.584 11.480 -0.451 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.769 13.809 -0.812 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.613 12.799 0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.734 12.395 -2.488 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.465 13.972 -2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.298 14.549 -2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.155 14.641 -0.542 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.925 12.835 0.260 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.624 13.047 -3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.365 11.810 -3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.311 11.251 0.143 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.374 10.798 -1.421 1.00 0.00 H new ATOM 246 N SER A 16 -6.226 11.711 -3.690 1.00 0.00 N ATOM 247 CA SER A 16 -6.940 11.928 -4.943 1.00 0.00 C ATOM 248 C SER A 16 -7.967 10.825 -5.180 1.00 0.00 C ATOM 249 O SER A 16 -9.011 11.057 -5.791 1.00 0.00 O ATOM 250 CB SER A 16 -5.954 11.984 -6.112 1.00 0.00 C ATOM 251 OG SER A 16 -4.632 12.214 -5.656 1.00 0.00 O ATOM 0 H SER A 16 -5.287 11.329 -3.801 1.00 0.00 H new ATOM 0 HA SER A 16 -7.465 12.881 -4.874 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.992 11.048 -6.668 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.247 12.776 -6.801 1.00 0.00 H new ATOM 0 HG SER A 16 -4.022 12.244 -6.422 1.00 0.00 H new ATOM 257 N GLY A 17 -7.667 9.627 -4.690 1.00 0.00 N ATOM 258 CA GLY A 17 -8.575 8.507 -4.859 1.00 0.00 C ATOM 259 C GLY A 17 -7.885 7.276 -5.413 1.00 0.00 C ATOM 260 O GLY A 17 -8.320 6.150 -5.171 1.00 0.00 O ATOM 0 H GLY A 17 -6.811 9.411 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.028 8.263 -3.898 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.384 8.798 -5.529 1.00 0.00 H new ATOM 264 N GLN A 18 -6.806 7.488 -6.160 1.00 0.00 N ATOM 265 CA GLN A 18 -6.055 6.385 -6.751 1.00 0.00 C ATOM 266 C GLN A 18 -5.547 5.431 -5.675 1.00 0.00 C ATOM 267 O GLN A 18 -5.710 5.682 -4.481 1.00 0.00 O ATOM 268 CB GLN A 18 -4.879 6.922 -7.568 1.00 0.00 C ATOM 269 CG GLN A 18 -5.297 7.848 -8.699 1.00 0.00 C ATOM 270 CD GLN A 18 -6.032 7.120 -9.807 1.00 0.00 C ATOM 271 OE1 GLN A 18 -7.249 6.952 -9.755 1.00 0.00 O ATOM 272 NE2 GLN A 18 -5.291 6.684 -10.820 1.00 0.00 N ATOM 0 H GLN A 18 -6.432 8.413 -6.371 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.727 5.835 -7.410 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.200 7.457 -6.904 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.323 6.082 -7.984 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.936 8.636 -8.301 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.413 8.333 -9.112 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.284 6.846 -10.822 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.729 6.188 -11.596 1.00 0.00 H new ATOM 281 N CYS A 19 -4.931 4.335 -6.107 1.00 0.00 N ATOM 282 CA CYS A 19 -4.399 3.341 -5.182 1.00 0.00 C ATOM 283 C CYS A 19 -2.887 3.209 -5.339 1.00 0.00 C ATOM 284 O CYS A 19 -2.403 2.565 -6.269 1.00 0.00 O ATOM 285 CB CYS A 19 -5.067 1.984 -5.420 1.00 0.00 C ATOM 286 SG CYS A 19 -5.399 1.041 -3.897 1.00 0.00 S ATOM 0 H CYS A 19 -4.788 4.113 -7.092 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.615 3.672 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.007 2.142 -5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.430 1.387 -6.073 1.00 0.00 H new ATOM 291 N VAL A 20 -2.146 3.825 -4.423 1.00 0.00 N ATOM 292 CA VAL A 20 -0.690 3.775 -4.460 1.00 0.00 C ATOM 293 C VAL A 20 -0.169 2.459 -3.887 1.00 0.00 C ATOM 294 O VAL A 20 -0.620 2.008 -2.835 1.00 0.00 O ATOM 295 CB VAL A 20 -0.067 4.950 -3.679 1.00 0.00 C ATOM 296 CG1 VAL A 20 -0.474 4.900 -2.215 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.448 4.945 -3.820 1.00 0.00 C ATOM 0 H VAL A 20 -2.530 4.364 -3.647 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.397 3.851 -5.507 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.445 5.880 -4.103 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.023 5.738 -1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.559 4.962 -2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.131 3.964 -1.774 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.868 5.782 -3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.847 4.010 -3.427 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.716 5.040 -4.872 1.00 0.00 H new ATOM 307 N ALA A 21 0.781 1.851 -4.590 1.00 0.00 N ATOM 308 CA ALA A 21 1.363 0.588 -4.155 1.00 0.00 C ATOM 309 C ALA A 21 2.412 0.809 -3.071 1.00 0.00 C ATOM 310 O ALA A 21 3.613 0.800 -3.344 1.00 0.00 O ATOM 311 CB ALA A 21 1.972 -0.147 -5.339 1.00 0.00 C ATOM 0 H ALA A 21 1.164 2.213 -5.463 1.00 0.00 H new ATOM 0 HA ALA A 21 0.566 -0.023 -3.732 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.403 -1.089 -5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.198 -0.348 -6.080 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.752 0.469 -5.787 1.00 0.00 H new ATOM 317 N THR A 22 1.951 1.006 -1.840 1.00 0.00 N ATOM 318 CA THR A 22 2.851 1.228 -0.713 1.00 0.00 C ATOM 319 C THR A 22 3.371 -0.097 -0.165 1.00 0.00 C ATOM 320 O THR A 22 2.843 -0.627 0.813 1.00 0.00 O ATOM 321 CB THR A 22 2.136 2.006 0.392 1.00 0.00 C ATOM 322 OG1 THR A 22 1.061 2.760 -0.140 1.00 0.00 O ATOM 323 CG2 THR A 22 3.044 2.962 1.134 1.00 0.00 C ATOM 0 H THR A 22 0.960 1.017 -1.597 1.00 0.00 H new ATOM 0 HA THR A 22 3.700 1.813 -1.067 1.00 0.00 H new ATOM 0 HB THR A 22 1.780 1.251 1.093 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.615 3.249 0.583 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.474 3.482 1.904 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.857 2.405 1.599 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.456 3.689 0.435 1.00 0.00 H new ATOM 331 N THR A 23 4.410 -0.627 -0.802 1.00 0.00 N ATOM 332 CA THR A 23 5.003 -1.891 -0.379 1.00 0.00 C ATOM 333 C THR A 23 6.130 -1.655 0.622 1.00 0.00 C ATOM 334 O THR A 23 7.277 -2.029 0.380 1.00 0.00 O ATOM 335 CB THR A 23 5.528 -2.661 -1.590 1.00 0.00 C ATOM 336 OG1 THR A 23 5.948 -1.771 -2.609 1.00 0.00 O ATOM 337 CG2 THR A 23 4.503 -3.599 -2.195 1.00 0.00 C ATOM 0 H THR A 23 4.859 -0.201 -1.613 1.00 0.00 H new ATOM 0 HA THR A 23 4.229 -2.483 0.109 1.00 0.00 H new ATOM 0 HB THR A 23 6.362 -3.253 -1.214 1.00 0.00 H new ATOM 0 HG1 THR A 23 6.282 -2.284 -3.374 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.941 -4.114 -3.050 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.195 -4.332 -1.449 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.634 -3.027 -2.522 1.00 0.00 H new ATOM 345 N GLU A 24 5.793 -1.032 1.747 1.00 0.00 N ATOM 346 CA GLU A 24 6.773 -0.745 2.787 1.00 0.00 C ATOM 347 C GLU A 24 6.684 -1.768 3.918 1.00 0.00 C ATOM 348 O GLU A 24 5.884 -1.613 4.842 1.00 0.00 O ATOM 349 CB GLU A 24 6.559 0.665 3.340 1.00 0.00 C ATOM 350 CG GLU A 24 7.367 1.731 2.619 1.00 0.00 C ATOM 351 CD GLU A 24 6.905 3.137 2.951 1.00 0.00 C ATOM 352 OE1 GLU A 24 5.679 3.354 3.031 1.00 0.00 O ATOM 353 OE2 GLU A 24 7.771 4.019 3.132 1.00 0.00 O ATOM 0 H GLU A 24 4.847 -0.716 1.961 1.00 0.00 H new ATOM 0 HA GLU A 24 7.767 -0.808 2.344 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.500 0.916 3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.822 0.675 4.398 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.419 1.626 2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.292 1.573 1.543 1.00 0.00 H new ATOM 360 N PRO A 25 7.506 -2.832 3.865 1.00 0.00 N ATOM 361 CA PRO A 25 7.508 -3.877 4.894 1.00 0.00 C ATOM 362 C PRO A 25 8.016 -3.363 6.240 1.00 0.00 C ATOM 363 O PRO A 25 8.512 -2.241 6.338 1.00 0.00 O ATOM 364 CB PRO A 25 8.464 -4.934 4.332 1.00 0.00 C ATOM 365 CG PRO A 25 9.347 -4.187 3.394 1.00 0.00 C ATOM 366 CD PRO A 25 8.493 -3.102 2.804 1.00 0.00 C ATOM 0 HA PRO A 25 6.504 -4.254 5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.041 -5.408 5.126 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.920 -5.726 3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 25 10.206 -3.767 3.917 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.736 -4.844 2.617 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.079 -2.215 2.564 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.013 -3.426 1.881 1.00 0.00 H new ATOM 374 N PRO A 26 7.900 -4.183 7.299 1.00 0.00 N ATOM 375 CA PRO A 26 8.349 -3.805 8.643 1.00 0.00 C ATOM 376 C PRO A 26 9.870 -3.722 8.740 1.00 0.00 C ATOM 377 O PRO A 26 10.569 -3.756 7.727 1.00 0.00 O ATOM 378 CB PRO A 26 7.818 -4.935 9.528 1.00 0.00 C ATOM 379 CG PRO A 26 7.688 -6.103 8.614 1.00 0.00 C ATOM 380 CD PRO A 26 7.321 -5.539 7.270 1.00 0.00 C ATOM 0 HA PRO A 26 7.989 -2.817 8.931 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.502 -5.149 10.349 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.858 -4.672 9.973 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.622 -6.662 8.560 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.923 -6.793 8.969 1.00 0.00 H new ATOM 0 HD2 PRO A 26 7.735 -6.136 6.457 1.00 0.00 H new ATOM 0 HD3 PRO A 26 6.241 -5.512 7.127 1.00 0.00 H new ATOM 388 N PHE A 27 10.374 -3.614 9.965 1.00 0.00 N ATOM 389 CA PHE A 27 11.812 -3.524 10.193 1.00 0.00 C ATOM 390 C PHE A 27 12.524 -4.762 9.657 1.00 0.00 C ATOM 391 O PHE A 27 12.007 -5.876 9.745 1.00 0.00 O ATOM 392 CB PHE A 27 12.102 -3.361 11.687 1.00 0.00 C ATOM 393 CG PHE A 27 13.226 -2.406 11.978 1.00 0.00 C ATOM 394 CD1 PHE A 27 13.059 -1.043 11.795 1.00 0.00 C ATOM 395 CD2 PHE A 27 14.448 -2.873 12.432 1.00 0.00 C ATOM 396 CE1 PHE A 27 14.090 -0.162 12.061 1.00 0.00 C ATOM 397 CE2 PHE A 27 15.484 -1.997 12.702 1.00 0.00 C ATOM 398 CZ PHE A 27 15.304 -0.640 12.515 1.00 0.00 C ATOM 0 H PHE A 27 9.809 -3.587 10.814 1.00 0.00 H new ATOM 0 HA PHE A 27 12.187 -2.651 9.660 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.200 -3.011 12.188 1.00 0.00 H new ATOM 0 HB3 PHE A 27 12.345 -4.336 12.111 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.112 -0.664 11.440 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.594 -3.933 12.577 1.00 0.00 H new ATOM 0 HE1 PHE A 27 13.947 0.898 11.914 1.00 0.00 H new ATOM 0 HE2 PHE A 27 16.432 -2.373 13.058 1.00 0.00 H new ATOM 0 HZ PHE A 27 16.111 0.046 12.724 1.00 0.00 H new ATOM 408 N ASP A 28 13.714 -4.559 9.100 1.00 0.00 N ATOM 409 CA ASP A 28 14.499 -5.657 8.548 1.00 0.00 C ATOM 410 C ASP A 28 14.792 -6.709 9.614 1.00 0.00 C ATOM 411 O ASP A 28 14.805 -6.409 10.808 1.00 0.00 O ATOM 412 CB ASP A 28 15.810 -5.130 7.961 1.00 0.00 C ATOM 413 CG ASP A 28 15.685 -4.777 6.492 1.00 0.00 C ATOM 414 OD1 ASP A 28 14.937 -5.473 5.776 1.00 0.00 O ATOM 415 OD2 ASP A 28 16.336 -3.803 6.059 1.00 0.00 O ATOM 0 H ASP A 28 14.156 -3.643 9.019 1.00 0.00 H new ATOM 0 HA ASP A 28 13.915 -6.124 7.755 1.00 0.00 H new ATOM 0 HB2 ASP A 28 16.126 -4.248 8.518 1.00 0.00 H new ATOM 0 HB3 ASP A 28 16.589 -5.882 8.086 1.00 0.00 H new ATOM 420 N PRO A 29 15.032 -7.963 9.195 1.00 0.00 N ATOM 421 CA PRO A 29 15.325 -9.063 10.118 1.00 0.00 C ATOM 422 C PRO A 29 16.734 -8.975 10.697 1.00 0.00 C ATOM 423 O PRO A 29 17.705 -9.372 10.054 1.00 0.00 O ATOM 424 CB PRO A 29 15.183 -10.304 9.238 1.00 0.00 C ATOM 425 CG PRO A 29 15.511 -9.833 7.864 1.00 0.00 C ATOM 426 CD PRO A 29 15.034 -8.407 7.787 1.00 0.00 C ATOM 0 HA PRO A 29 14.664 -9.059 10.985 1.00 0.00 H new ATOM 0 HB2 PRO A 29 15.861 -11.096 9.558 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.173 -10.710 9.287 1.00 0.00 H new ATOM 0 HG2 PRO A 29 16.583 -9.896 7.676 1.00 0.00 H new ATOM 0 HG3 PRO A 29 15.018 -10.450 7.112 1.00 0.00 H new ATOM 0 HD2 PRO A 29 15.697 -7.795 7.175 1.00 0.00 H new ATOM 0 HD3 PRO A 29 14.040 -8.340 7.345 1.00 0.00 H new ATOM 434 N ASP A 30 16.835 -8.454 11.915 1.00 0.00 N ATOM 435 CA ASP A 30 18.125 -8.315 12.579 1.00 0.00 C ATOM 436 C ASP A 30 18.381 -9.489 13.520 1.00 0.00 C ATOM 437 O ASP A 30 18.514 -9.311 14.731 1.00 0.00 O ATOM 438 CB ASP A 30 18.183 -6.998 13.356 1.00 0.00 C ATOM 439 CG ASP A 30 19.594 -6.458 13.476 1.00 0.00 C ATOM 440 OD1 ASP A 30 20.365 -6.591 12.502 1.00 0.00 O ATOM 441 OD2 ASP A 30 19.928 -5.903 14.544 1.00 0.00 O ATOM 0 H ASP A 30 16.040 -8.122 12.461 1.00 0.00 H new ATOM 0 HA ASP A 30 18.902 -8.310 11.814 1.00 0.00 H new ATOM 0 HB2 ASP A 30 17.555 -6.258 12.859 1.00 0.00 H new ATOM 0 HB3 ASP A 30 17.769 -7.149 14.353 1.00 0.00 H new ATOM 446 N SER A 31 18.447 -10.689 12.954 1.00 0.00 N ATOM 447 CA SER A 31 18.686 -11.894 13.741 1.00 0.00 C ATOM 448 C SER A 31 20.159 -12.286 13.708 1.00 0.00 C ATOM 449 O SER A 31 20.497 -13.469 13.758 1.00 0.00 O ATOM 450 CB SER A 31 17.827 -13.048 13.218 1.00 0.00 C ATOM 451 OG SER A 31 17.455 -13.923 14.267 1.00 0.00 O ATOM 0 H SER A 31 18.338 -10.854 11.953 1.00 0.00 H new ATOM 0 HA SER A 31 18.410 -11.682 14.774 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.933 -12.651 12.737 1.00 0.00 H new ATOM 0 HB3 SER A 31 18.379 -13.601 12.458 1.00 0.00 H new ATOM 0 HG SER A 31 16.906 -14.650 13.907 1.00 0.00 H new ATOM 457 N TYR A 32 21.032 -11.288 13.624 1.00 0.00 N ATOM 458 CA TYR A 32 22.470 -11.529 13.585 1.00 0.00 C ATOM 459 C TYR A 32 22.838 -12.456 12.431 1.00 0.00 C ATOM 460 O TYR A 32 23.120 -11.944 11.328 1.00 0.00 O ATOM 461 CB TYR A 32 22.940 -12.129 14.910 1.00 0.00 C ATOM 462 CG TYR A 32 24.423 -12.425 14.954 1.00 0.00 C ATOM 463 CD1 TYR A 32 25.357 -11.439 14.656 1.00 0.00 C ATOM 464 CD2 TYR A 32 24.889 -13.689 15.292 1.00 0.00 C ATOM 465 CE1 TYR A 32 26.710 -11.704 14.696 1.00 0.00 C ATOM 466 CE2 TYR A 32 26.243 -13.962 15.333 1.00 0.00 C ATOM 467 CZ TYR A 32 27.150 -12.967 15.034 1.00 0.00 C ATOM 468 OH TYR A 32 28.499 -13.236 15.073 1.00 0.00 O ATOM 469 OXT TYR A 32 22.840 -13.687 12.641 1.00 0.00 O ATOM 0 H TYR A 32 20.769 -10.303 13.582 1.00 0.00 H new ATOM 0 HA TYR A 32 22.970 -10.573 13.428 1.00 0.00 H new ATOM 0 HB2 TYR A 32 22.692 -11.441 15.718 1.00 0.00 H new ATOM 0 HB3 TYR A 32 22.389 -13.051 15.096 1.00 0.00 H new ATOM 0 HD1 TYR A 32 25.017 -10.449 14.389 1.00 0.00 H new ATOM 0 HD2 TYR A 32 24.182 -14.471 15.527 1.00 0.00 H new ATOM 0 HE1 TYR A 32 27.422 -10.926 14.464 1.00 0.00 H new ATOM 0 HE2 TYR A 32 26.589 -14.950 15.598 1.00 0.00 H new ATOM 0 HH TYR A 32 28.639 -14.171 15.329 1.00 0.00 H new TER 479 TYR A 32