USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 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 Single : A 1 SER N :NH3+ -147:sc= 0.217 (180deg=0.00587) USER MOD Single : A 1 SER OG : rot 180:sc= 0.134 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl 164:sc= -0.106 (180deg=-0.694) USER MOD Single : A 12 GLN : amide:sc= -0.221 X(o=-0.22,f=-0.031) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0586 USER MOD Single : A 18 GLN : amide:sc= -0.547 K(o=-0.55,f=-1.3) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0886 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 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 -22.641 -4.173 -5.784 1.00 0.00 N ATOM 2 CA SER A 1 -21.281 -3.929 -5.236 1.00 0.00 C ATOM 3 C SER A 1 -20.298 -3.559 -6.342 1.00 0.00 C ATOM 4 O SER A 1 -19.578 -4.415 -6.856 1.00 0.00 O ATOM 5 CB SER A 1 -20.813 -5.194 -4.513 1.00 0.00 C ATOM 6 OG SER A 1 -21.221 -6.358 -5.208 1.00 0.00 O ATOM 0 H1 SER A 1 -23.354 -3.875 -5.088 1.00 0.00 H new ATOM 0 H2 SER A 1 -22.765 -3.628 -6.661 1.00 0.00 H new ATOM 0 H3 SER A 1 -22.757 -5.186 -5.987 1.00 0.00 H new ATOM 0 HA SER A 1 -21.321 -3.091 -4.540 1.00 0.00 H new ATOM 0 HB2 SER A 1 -19.727 -5.183 -4.421 1.00 0.00 H new ATOM 0 HB3 SER A 1 -21.218 -5.210 -3.501 1.00 0.00 H new ATOM 0 HG SER A 1 -20.908 -7.153 -4.727 1.00 0.00 H new ATOM 14 N VAL A 2 -20.274 -2.281 -6.703 1.00 0.00 N ATOM 15 CA VAL A 2 -19.377 -1.799 -7.747 1.00 0.00 C ATOM 16 C VAL A 2 -18.009 -1.446 -7.173 1.00 0.00 C ATOM 17 O VAL A 2 -17.900 -0.974 -6.042 1.00 0.00 O ATOM 18 CB VAL A 2 -19.958 -0.561 -8.459 1.00 0.00 C ATOM 19 CG1 VAL A 2 -19.087 -0.165 -9.642 1.00 0.00 C ATOM 20 CG2 VAL A 2 -21.388 -0.823 -8.907 1.00 0.00 C ATOM 0 H VAL A 2 -20.865 -1.560 -6.289 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.268 -2.607 -8.471 1.00 0.00 H new ATOM 0 HB VAL A 2 -19.969 0.268 -7.751 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -19.514 0.711 -10.131 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.082 0.069 -9.291 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.040 -0.991 -10.352 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -21.781 0.062 -9.407 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.404 -1.667 -9.597 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.005 -1.052 -8.038 1.00 0.00 H new ATOM 30 N GLN A 3 -16.964 -1.681 -7.962 1.00 0.00 N ATOM 31 CA GLN A 3 -15.602 -1.390 -7.532 1.00 0.00 C ATOM 32 C GLN A 3 -15.209 0.038 -7.894 1.00 0.00 C ATOM 33 O GLN A 3 -14.869 0.328 -9.042 1.00 0.00 O ATOM 34 CB GLN A 3 -14.621 -2.378 -8.168 1.00 0.00 C ATOM 35 CG GLN A 3 -14.663 -2.385 -9.688 1.00 0.00 C ATOM 36 CD GLN A 3 -14.768 -3.784 -10.262 1.00 0.00 C ATOM 37 OE1 GLN A 3 -13.812 -4.305 -10.838 1.00 0.00 O ATOM 38 NE2 GLN A 3 -15.934 -4.401 -10.109 1.00 0.00 N ATOM 0 H GLN A 3 -17.035 -2.072 -8.901 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.561 -1.495 -6.448 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -13.610 -2.134 -7.842 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -14.840 -3.381 -7.802 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -15.513 -1.793 -10.027 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -13.765 -1.904 -10.075 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -16.700 -3.932 -9.625 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -16.064 -5.344 -10.475 1.00 0.00 H new ATOM 47 N ILE A 4 -15.256 0.927 -6.907 1.00 0.00 N ATOM 48 CA ILE A 4 -14.904 2.327 -7.119 1.00 0.00 C ATOM 49 C ILE A 4 -13.597 2.682 -6.411 1.00 0.00 C ATOM 50 O ILE A 4 -12.900 3.615 -6.807 1.00 0.00 O ATOM 51 CB ILE A 4 -16.021 3.269 -6.623 1.00 0.00 C ATOM 52 CG1 ILE A 4 -15.679 4.723 -6.956 1.00 0.00 C ATOM 53 CG2 ILE A 4 -16.241 3.097 -5.127 1.00 0.00 C ATOM 54 CD1 ILE A 4 -15.508 4.982 -8.437 1.00 0.00 C ATOM 0 H ILE A 4 -15.535 0.703 -5.952 1.00 0.00 H new ATOM 0 HA ILE A 4 -14.777 2.462 -8.193 1.00 0.00 H new ATOM 0 HB ILE A 4 -16.947 3.008 -7.135 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -16.467 5.370 -6.571 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.760 4.999 -6.439 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -17.032 3.770 -4.796 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -16.529 2.067 -4.918 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -15.319 3.331 -4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -15.267 6.033 -8.597 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.700 4.361 -8.824 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.434 4.739 -8.958 1.00 0.00 H new ATOM 66 N LEU A 5 -13.272 1.931 -5.364 1.00 0.00 N ATOM 67 CA LEU A 5 -12.051 2.164 -4.603 1.00 0.00 C ATOM 68 C LEU A 5 -11.144 0.940 -4.647 1.00 0.00 C ATOM 69 O LEU A 5 -11.020 0.210 -3.662 1.00 0.00 O ATOM 70 CB LEU A 5 -12.387 2.517 -3.153 1.00 0.00 C ATOM 71 CG LEU A 5 -13.364 1.560 -2.463 1.00 0.00 C ATOM 72 CD1 LEU A 5 -12.859 1.184 -1.079 1.00 0.00 C ATOM 73 CD2 LEU A 5 -14.751 2.182 -2.375 1.00 0.00 C ATOM 0 H LEU A 5 -13.839 1.154 -5.023 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.522 3.002 -5.057 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.462 2.544 -2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.808 3.522 -3.128 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.432 0.651 -3.061 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -13.567 0.504 -0.606 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.889 0.695 -1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -12.759 2.083 -0.472 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.431 1.487 -1.882 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.699 3.107 -1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -15.118 2.397 -3.379 1.00 0.00 H new ATOM 85 N ARG A 6 -10.516 0.718 -5.797 1.00 0.00 N ATOM 86 CA ARG A 6 -9.621 -0.420 -5.974 1.00 0.00 C ATOM 87 C ARG A 6 -8.360 -0.264 -5.129 1.00 0.00 C ATOM 88 O ARG A 6 -7.265 -0.064 -5.655 1.00 0.00 O ATOM 89 CB ARG A 6 -9.245 -0.572 -7.450 1.00 0.00 C ATOM 90 CG ARG A 6 -8.909 -1.999 -7.850 1.00 0.00 C ATOM 91 CD ARG A 6 -8.270 -2.056 -9.227 1.00 0.00 C ATOM 92 NE ARG A 6 -9.166 -1.562 -10.268 1.00 0.00 N ATOM 93 CZ ARG A 6 -8.760 -1.166 -11.472 1.00 0.00 C ATOM 94 NH1 ARG A 6 -7.471 -1.203 -11.790 1.00 0.00 N ATOM 95 NH2 ARG A 6 -9.642 -0.731 -12.360 1.00 0.00 N ATOM 0 H ARG A 6 -10.610 1.312 -6.621 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.146 -1.316 -5.643 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.072 -0.217 -8.065 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.389 0.068 -7.666 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.231 -2.434 -7.115 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.816 -2.603 -7.844 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.355 -1.464 -9.226 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.985 -3.084 -9.452 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.164 -1.518 -10.060 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.787 -1.536 -11.110 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.165 -0.898 -12.714 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.633 -0.699 -12.121 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.330 -0.428 -13.282 1.00 0.00 H new ATOM 109 N CYS A 7 -8.521 -0.358 -3.812 1.00 0.00 N ATOM 110 CA CYS A 7 -7.399 -0.228 -2.892 1.00 0.00 C ATOM 111 C CYS A 7 -7.710 -0.904 -1.557 1.00 0.00 C ATOM 112 O CYS A 7 -8.114 -0.248 -0.597 1.00 0.00 O ATOM 113 CB CYS A 7 -7.067 1.250 -2.669 1.00 0.00 C ATOM 114 SG CYS A 7 -5.349 1.696 -3.088 1.00 0.00 S ATOM 0 H CYS A 7 -9.420 -0.524 -3.359 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.535 -0.723 -3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.746 1.858 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.252 1.500 -1.624 1.00 0.00 H new ATOM 119 N PRO A 8 -7.531 -2.235 -1.483 1.00 0.00 N ATOM 120 CA PRO A 8 -7.802 -3.000 -0.262 1.00 0.00 C ATOM 121 C PRO A 8 -6.964 -2.532 0.921 1.00 0.00 C ATOM 122 O PRO A 8 -6.360 -1.458 0.888 1.00 0.00 O ATOM 123 CB PRO A 8 -7.429 -4.441 -0.630 1.00 0.00 C ATOM 124 CG PRO A 8 -6.612 -4.342 -1.875 1.00 0.00 C ATOM 125 CD PRO A 8 -7.062 -3.094 -2.580 1.00 0.00 C ATOM 0 HA PRO A 8 -8.839 -2.883 0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.864 -4.916 0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.320 -5.046 -0.794 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.549 -4.293 -1.639 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.758 -5.219 -2.506 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.247 -2.629 -3.134 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.857 -3.301 -3.296 1.00 0.00 H new ATOM 133 N ASP A 9 -6.936 -3.351 1.965 1.00 0.00 N ATOM 134 CA ASP A 9 -6.175 -3.032 3.168 1.00 0.00 C ATOM 135 C ASP A 9 -4.681 -2.974 2.866 1.00 0.00 C ATOM 136 O ASP A 9 -4.113 -3.912 2.309 1.00 0.00 O ATOM 137 CB ASP A 9 -6.447 -4.069 4.260 1.00 0.00 C ATOM 138 CG ASP A 9 -6.343 -5.493 3.748 1.00 0.00 C ATOM 139 OD1 ASP A 9 -5.817 -5.688 2.634 1.00 0.00 O ATOM 140 OD2 ASP A 9 -6.793 -6.414 4.464 1.00 0.00 O ATOM 0 H ASP A 9 -7.432 -4.242 2.004 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.495 -2.052 3.521 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.738 -3.927 5.076 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.443 -3.906 4.671 1.00 0.00 H new ATOM 145 N GLY A 10 -4.052 -1.864 3.235 1.00 0.00 N ATOM 146 CA GLY A 10 -2.631 -1.702 2.993 1.00 0.00 C ATOM 147 C GLY A 10 -2.344 -0.855 1.769 1.00 0.00 C ATOM 148 O GLY A 10 -1.257 -0.291 1.638 1.00 0.00 O ATOM 0 H GLY A 10 -4.501 -1.073 3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.167 -1.243 3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.173 -2.683 2.868 1.00 0.00 H new ATOM 152 N MET A 11 -3.319 -0.765 0.869 1.00 0.00 N ATOM 153 CA MET A 11 -3.161 0.020 -0.349 1.00 0.00 C ATOM 154 C MET A 11 -3.917 1.340 -0.244 1.00 0.00 C ATOM 155 O MET A 11 -5.147 1.361 -0.194 1.00 0.00 O ATOM 156 CB MET A 11 -3.659 -0.773 -1.559 1.00 0.00 C ATOM 157 CG MET A 11 -2.924 -2.086 -1.772 1.00 0.00 C ATOM 158 SD MET A 11 -3.587 -3.038 -3.151 1.00 0.00 S ATOM 159 CE MET A 11 -3.287 -1.915 -4.514 1.00 0.00 C ATOM 0 H MET A 11 -4.225 -1.225 0.961 1.00 0.00 H new ATOM 0 HA MET A 11 -2.101 0.238 -0.479 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.722 -0.978 -1.436 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.554 -0.159 -2.453 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.868 -1.882 -1.951 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.983 -2.683 -0.862 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.374 -2.455 -5.457 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.020 -1.109 -4.489 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.284 -1.497 -4.427 1.00 0.00 H new ATOM 169 N GLN A 12 -3.173 2.440 -0.209 1.00 0.00 N ATOM 170 CA GLN A 12 -3.773 3.765 -0.108 1.00 0.00 C ATOM 171 C GLN A 12 -3.609 4.537 -1.414 1.00 0.00 C ATOM 172 O GLN A 12 -2.565 4.467 -2.061 1.00 0.00 O ATOM 173 CB GLN A 12 -3.140 4.548 1.044 1.00 0.00 C ATOM 174 CG GLN A 12 -3.591 4.081 2.417 1.00 0.00 C ATOM 175 CD GLN A 12 -4.642 4.989 3.027 1.00 0.00 C ATOM 176 OE1 GLN A 12 -5.720 4.539 3.412 1.00 0.00 O ATOM 177 NE2 GLN A 12 -4.331 6.278 3.115 1.00 0.00 N ATOM 0 H GLN A 12 -2.154 2.440 -0.249 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.838 3.641 0.089 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.055 4.462 0.978 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.383 5.605 0.931 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.991 3.070 2.339 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.728 4.033 3.082 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.425 6.608 2.783 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.999 6.938 3.515 1.00 0.00 H new ATOM 186 N MET A 13 -4.649 5.271 -1.795 1.00 0.00 N ATOM 187 CA MET A 13 -4.619 6.057 -3.024 1.00 0.00 C ATOM 188 C MET A 13 -3.601 7.188 -2.923 1.00 0.00 C ATOM 189 O MET A 13 -3.305 7.674 -1.832 1.00 0.00 O ATOM 190 CB MET A 13 -6.007 6.629 -3.321 1.00 0.00 C ATOM 191 CG MET A 13 -6.501 7.605 -2.267 1.00 0.00 C ATOM 192 SD MET A 13 -7.644 6.845 -1.098 1.00 0.00 S ATOM 193 CE MET A 13 -7.626 8.051 0.226 1.00 0.00 C ATOM 0 H MET A 13 -5.522 5.338 -1.272 1.00 0.00 H new ATOM 0 HA MET A 13 -4.322 5.398 -3.840 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.984 7.132 -4.288 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.719 5.808 -3.406 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.647 8.010 -1.723 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.994 8.445 -2.757 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.288 7.722 1.027 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.612 8.153 0.612 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.968 9.014 -0.154 1.00 0.00 H new ATOM 203 N LEU A 14 -3.068 7.600 -4.068 1.00 0.00 N ATOM 204 CA LEU A 14 -2.082 8.675 -4.108 1.00 0.00 C ATOM 205 C LEU A 14 -2.712 9.970 -4.607 1.00 0.00 C ATOM 206 O LEU A 14 -3.824 9.968 -5.139 1.00 0.00 O ATOM 207 CB LEU A 14 -0.909 8.284 -5.009 1.00 0.00 C ATOM 208 CG LEU A 14 -0.168 7.013 -4.592 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.485 6.358 -5.799 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.871 7.328 -3.527 1.00 0.00 C ATOM 0 H LEU A 14 -3.301 7.207 -4.980 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.715 8.838 -3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.280 8.153 -6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.198 9.110 -5.033 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.891 6.314 -4.171 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.008 5.455 -5.484 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.280 6.098 -6.530 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.196 7.051 -6.249 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.389 6.412 -3.242 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.591 8.044 -3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.378 7.754 -2.653 1.00 0.00 H new ATOM 222 N ARG A 15 -1.997 11.077 -4.432 1.00 0.00 N ATOM 223 CA ARG A 15 -2.487 12.380 -4.866 1.00 0.00 C ATOM 224 C ARG A 15 -2.772 12.383 -6.365 1.00 0.00 C ATOM 225 O ARG A 15 -3.667 13.083 -6.836 1.00 0.00 O ATOM 226 CB ARG A 15 -1.468 13.471 -4.525 1.00 0.00 C ATOM 227 CG ARG A 15 -1.767 14.197 -3.223 1.00 0.00 C ATOM 228 CD ARG A 15 -1.807 13.234 -2.046 1.00 0.00 C ATOM 229 NE ARG A 15 -0.488 13.044 -1.449 1.00 0.00 N ATOM 230 CZ ARG A 15 -0.283 12.453 -0.274 1.00 0.00 C ATOM 231 NH1 ARG A 15 -1.309 11.994 0.433 1.00 0.00 N ATOM 232 NH2 ARG A 15 0.949 12.318 0.195 1.00 0.00 N ATOM 0 H ARG A 15 -1.077 11.097 -3.993 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.418 12.585 -4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.476 13.023 -4.462 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.439 14.197 -5.338 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.007 14.958 -3.046 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.723 14.714 -3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.495 13.613 -1.291 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.197 12.272 -2.378 1.00 0.00 H new ATOM 0 HE ARG A 15 0.325 13.384 -1.963 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.259 12.094 0.076 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.147 11.542 1.333 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.741 12.667 -0.344 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.105 11.865 1.095 1.00 0.00 H new ATOM 246 N SER A 16 -2.004 11.592 -7.108 1.00 0.00 N ATOM 247 CA SER A 16 -2.174 11.499 -8.553 1.00 0.00 C ATOM 248 C SER A 16 -3.389 10.645 -8.903 1.00 0.00 C ATOM 249 O SER A 16 -4.055 10.880 -9.911 1.00 0.00 O ATOM 250 CB SER A 16 -0.918 10.911 -9.199 1.00 0.00 C ATOM 251 OG SER A 16 0.198 11.010 -8.331 1.00 0.00 O ATOM 0 H SER A 16 -1.258 11.006 -6.733 1.00 0.00 H new ATOM 0 HA SER A 16 -2.335 12.505 -8.941 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.092 9.866 -9.454 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.705 11.435 -10.131 1.00 0.00 H new ATOM 0 HG SER A 16 0.987 10.626 -8.767 1.00 0.00 H new ATOM 257 N GLY A 17 -3.671 9.654 -8.063 1.00 0.00 N ATOM 258 CA GLY A 17 -4.805 8.780 -8.301 1.00 0.00 C ATOM 259 C GLY A 17 -4.440 7.312 -8.198 1.00 0.00 C ATOM 260 O GLY A 17 -5.292 6.475 -7.902 1.00 0.00 O ATOM 0 H GLY A 17 -3.135 9.441 -7.222 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.591 9.007 -7.581 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.212 8.981 -9.292 1.00 0.00 H new ATOM 264 N GLN A 18 -3.171 6.998 -8.446 1.00 0.00 N ATOM 265 CA GLN A 18 -2.698 5.621 -8.381 1.00 0.00 C ATOM 266 C GLN A 18 -2.881 5.043 -6.981 1.00 0.00 C ATOM 267 O GLN A 18 -3.213 5.763 -6.040 1.00 0.00 O ATOM 268 CB GLN A 18 -1.224 5.548 -8.786 1.00 0.00 C ATOM 269 CG GLN A 18 -1.010 5.448 -10.287 1.00 0.00 C ATOM 270 CD GLN A 18 -1.583 4.172 -10.873 1.00 0.00 C ATOM 271 OE1 GLN A 18 -2.778 4.089 -11.159 1.00 0.00 O ATOM 272 NE2 GLN A 18 -0.732 3.169 -11.054 1.00 0.00 N ATOM 0 H GLN A 18 -2.453 7.679 -8.694 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.291 5.028 -9.077 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.709 6.433 -8.412 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.766 4.685 -8.304 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.472 6.307 -10.774 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.057 5.495 -10.502 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.250 3.282 -10.803 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.060 2.286 -11.444 1.00 0.00 H new ATOM 281 N CYS A 19 -2.665 3.737 -6.853 1.00 0.00 N ATOM 282 CA CYS A 19 -2.806 3.060 -5.570 1.00 0.00 C ATOM 283 C CYS A 19 -1.458 2.540 -5.078 1.00 0.00 C ATOM 284 O CYS A 19 -0.893 1.610 -5.653 1.00 0.00 O ATOM 285 CB CYS A 19 -3.802 1.904 -5.688 1.00 0.00 C ATOM 286 SG CYS A 19 -5.459 2.279 -5.030 1.00 0.00 S ATOM 0 H CYS A 19 -2.391 3.127 -7.623 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.182 3.781 -4.845 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.894 1.624 -6.737 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.401 1.038 -5.161 1.00 0.00 H new ATOM 291 N VAL A 20 -0.948 3.146 -4.012 1.00 0.00 N ATOM 292 CA VAL A 20 0.334 2.744 -3.444 1.00 0.00 C ATOM 293 C VAL A 20 0.137 1.854 -2.220 1.00 0.00 C ATOM 294 O VAL A 20 -0.805 2.037 -1.452 1.00 0.00 O ATOM 295 CB VAL A 20 1.182 3.970 -3.050 1.00 0.00 C ATOM 296 CG1 VAL A 20 0.478 4.792 -1.979 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.561 3.536 -2.577 1.00 0.00 C ATOM 0 H VAL A 20 -1.402 3.918 -3.523 1.00 0.00 H new ATOM 0 HA VAL A 20 0.862 2.182 -4.214 1.00 0.00 H new ATOM 0 HB VAL A 20 1.305 4.598 -3.932 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.094 5.652 -1.716 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.484 5.137 -2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.318 4.176 -1.094 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.145 4.415 -2.303 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.460 2.883 -1.710 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.068 2.999 -3.378 1.00 0.00 H new ATOM 307 N ALA A 21 1.037 0.891 -2.046 1.00 0.00 N ATOM 308 CA ALA A 21 0.965 -0.026 -0.916 1.00 0.00 C ATOM 309 C ALA A 21 1.925 0.393 0.192 1.00 0.00 C ATOM 310 O ALA A 21 3.094 0.683 -0.061 1.00 0.00 O ATOM 311 CB ALA A 21 1.268 -1.446 -1.370 1.00 0.00 C ATOM 0 H ALA A 21 1.824 0.726 -2.673 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.048 0.008 -0.515 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.211 -2.121 -0.516 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.541 -1.750 -2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.270 -1.485 -1.797 1.00 0.00 H new ATOM 317 N THR A 22 1.423 0.421 1.423 1.00 0.00 N ATOM 318 CA THR A 22 2.236 0.805 2.571 1.00 0.00 C ATOM 319 C THR A 22 2.955 -0.405 3.158 1.00 0.00 C ATOM 320 O THR A 22 2.518 -0.974 4.159 1.00 0.00 O ATOM 321 CB THR A 22 1.364 1.464 3.640 1.00 0.00 C ATOM 322 OG1 THR A 22 0.059 0.915 3.633 1.00 0.00 O ATOM 323 CG2 THR A 22 1.234 2.962 3.465 1.00 0.00 C ATOM 0 H THR A 22 0.458 0.182 1.650 1.00 0.00 H new ATOM 0 HA THR A 22 2.986 1.520 2.232 1.00 0.00 H new ATOM 0 HB THR A 22 1.869 1.267 4.586 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.482 1.349 4.325 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.603 3.367 4.256 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.221 3.421 3.517 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.784 3.177 2.496 1.00 0.00 H new ATOM 331 N THR A 23 4.061 -0.792 2.530 1.00 0.00 N ATOM 332 CA THR A 23 4.841 -1.934 2.991 1.00 0.00 C ATOM 333 C THR A 23 6.184 -1.479 3.554 1.00 0.00 C ATOM 334 O THR A 23 7.237 -1.751 2.974 1.00 0.00 O ATOM 335 CB THR A 23 5.058 -2.924 1.846 1.00 0.00 C ATOM 336 OG1 THR A 23 3.978 -2.881 0.931 1.00 0.00 O ATOM 337 CG2 THR A 23 5.207 -4.356 2.314 1.00 0.00 C ATOM 0 H THR A 23 4.437 -0.331 1.701 1.00 0.00 H new ATOM 0 HA THR A 23 4.284 -2.430 3.786 1.00 0.00 H new ATOM 0 HB THR A 23 5.989 -2.614 1.371 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.138 -3.521 0.206 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.358 -5.006 1.453 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.065 -4.433 2.982 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.305 -4.661 2.845 1.00 0.00 H new ATOM 345 N GLU A 24 6.141 -0.787 4.687 1.00 0.00 N ATOM 346 CA GLU A 24 7.353 -0.292 5.330 1.00 0.00 C ATOM 347 C GLU A 24 8.332 -1.434 5.603 1.00 0.00 C ATOM 348 O GLU A 24 7.960 -2.452 6.187 1.00 0.00 O ATOM 349 CB GLU A 24 7.006 0.421 6.638 1.00 0.00 C ATOM 350 CG GLU A 24 8.040 1.452 7.060 1.00 0.00 C ATOM 351 CD GLU A 24 7.853 1.911 8.493 1.00 0.00 C ATOM 352 OE1 GLU A 24 8.068 1.092 9.411 1.00 0.00 O ATOM 353 OE2 GLU A 24 7.492 3.089 8.697 1.00 0.00 O ATOM 0 H GLU A 24 5.279 -0.556 5.180 1.00 0.00 H new ATOM 0 HA GLU A 24 7.830 0.417 4.653 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.039 0.912 6.529 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.900 -0.321 7.430 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.038 1.029 6.945 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.981 2.314 6.395 1.00 0.00 H new ATOM 360 N PRO A 25 9.602 -1.278 5.186 1.00 0.00 N ATOM 361 CA PRO A 25 10.632 -2.301 5.391 1.00 0.00 C ATOM 362 C PRO A 25 10.635 -2.848 6.819 1.00 0.00 C ATOM 363 O PRO A 25 10.346 -2.123 7.770 1.00 0.00 O ATOM 364 CB PRO A 25 11.931 -1.549 5.107 1.00 0.00 C ATOM 365 CG PRO A 25 11.547 -0.480 4.143 1.00 0.00 C ATOM 366 CD PRO A 25 10.131 -0.095 4.482 1.00 0.00 C ATOM 0 HA PRO A 25 10.475 -3.172 4.755 1.00 0.00 H new ATOM 0 HB2 PRO A 25 12.352 -1.127 6.020 1.00 0.00 H new ATOM 0 HB3 PRO A 25 12.687 -2.211 4.684 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.214 0.378 4.227 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.617 -0.839 3.116 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.098 0.793 5.113 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.552 0.129 3.586 1.00 0.00 H new ATOM 374 N PRO A 26 10.967 -4.142 6.987 1.00 0.00 N ATOM 375 CA PRO A 26 11.007 -4.779 8.306 1.00 0.00 C ATOM 376 C PRO A 26 12.217 -4.340 9.124 1.00 0.00 C ATOM 377 O PRO A 26 12.908 -3.387 8.766 1.00 0.00 O ATOM 378 CB PRO A 26 11.096 -6.267 7.974 1.00 0.00 C ATOM 379 CG PRO A 26 11.772 -6.316 6.647 1.00 0.00 C ATOM 380 CD PRO A 26 11.328 -5.081 5.908 1.00 0.00 C ATOM 0 HA PRO A 26 10.143 -4.515 8.915 1.00 0.00 H new ATOM 0 HB2 PRO A 26 11.666 -6.808 8.729 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.107 -6.724 7.932 1.00 0.00 H new ATOM 0 HG2 PRO A 26 12.856 -6.333 6.762 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.495 -7.218 6.101 1.00 0.00 H new ATOM 0 HD2 PRO A 26 12.124 -4.682 5.279 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.480 -5.287 5.256 1.00 0.00 H new ATOM 388 N PHE A 27 12.470 -5.046 10.222 1.00 0.00 N ATOM 389 CA PHE A 27 13.600 -4.730 11.089 1.00 0.00 C ATOM 390 C PHE A 27 14.919 -4.882 10.340 1.00 0.00 C ATOM 391 O PHE A 27 14.937 -5.200 9.151 1.00 0.00 O ATOM 392 CB PHE A 27 13.591 -5.635 12.322 1.00 0.00 C ATOM 393 CG PHE A 27 12.889 -5.032 13.505 1.00 0.00 C ATOM 394 CD1 PHE A 27 13.433 -3.945 14.170 1.00 0.00 C ATOM 395 CD2 PHE A 27 11.685 -5.553 13.952 1.00 0.00 C ATOM 396 CE1 PHE A 27 12.789 -3.387 15.258 1.00 0.00 C ATOM 397 CE2 PHE A 27 11.037 -4.999 15.040 1.00 0.00 C ATOM 398 CZ PHE A 27 11.589 -3.916 15.693 1.00 0.00 C ATOM 0 H PHE A 27 11.909 -5.839 10.532 1.00 0.00 H new ATOM 0 HA PHE A 27 13.503 -3.692 11.408 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.109 -6.579 12.066 1.00 0.00 H new ATOM 0 HB3 PHE A 27 14.619 -5.867 12.600 1.00 0.00 H new ATOM 0 HD1 PHE A 27 14.371 -3.529 13.834 1.00 0.00 H new ATOM 0 HD2 PHE A 27 11.249 -6.401 13.445 1.00 0.00 H new ATOM 0 HE1 PHE A 27 13.223 -2.539 15.767 1.00 0.00 H new ATOM 0 HE2 PHE A 27 10.099 -5.414 15.379 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.084 -3.482 16.543 1.00 0.00 H new ATOM 408 N ASP A 28 16.024 -4.653 11.043 1.00 0.00 N ATOM 409 CA ASP A 28 17.348 -4.765 10.444 1.00 0.00 C ATOM 410 C ASP A 28 18.076 -6.007 10.957 1.00 0.00 C ATOM 411 O ASP A 28 17.877 -6.425 12.097 1.00 0.00 O ATOM 412 CB ASP A 28 18.176 -3.513 10.748 1.00 0.00 C ATOM 413 CG ASP A 28 18.093 -2.483 9.640 1.00 0.00 C ATOM 414 OD1 ASP A 28 17.097 -2.499 8.886 1.00 0.00 O ATOM 415 OD2 ASP A 28 19.024 -1.658 9.526 1.00 0.00 O ATOM 0 H ASP A 28 16.028 -4.389 12.028 1.00 0.00 H new ATOM 0 HA ASP A 28 17.224 -4.858 9.365 1.00 0.00 H new ATOM 0 HB2 ASP A 28 17.828 -3.068 11.681 1.00 0.00 H new ATOM 0 HB3 ASP A 28 19.217 -3.797 10.899 1.00 0.00 H new ATOM 420 N PRO A 29 18.931 -6.614 10.117 1.00 0.00 N ATOM 421 CA PRO A 29 19.686 -7.814 10.490 1.00 0.00 C ATOM 422 C PRO A 29 20.789 -7.512 11.500 1.00 0.00 C ATOM 423 O PRO A 29 20.899 -6.390 11.997 1.00 0.00 O ATOM 424 CB PRO A 29 20.290 -8.280 9.163 1.00 0.00 C ATOM 425 CG PRO A 29 20.395 -7.043 8.342 1.00 0.00 C ATOM 426 CD PRO A 29 19.227 -6.181 8.737 1.00 0.00 C ATOM 0 HA PRO A 29 19.054 -8.560 10.972 1.00 0.00 H new ATOM 0 HB2 PRO A 29 21.267 -8.741 9.312 1.00 0.00 H new ATOM 0 HB3 PRO A 29 19.657 -9.024 8.679 1.00 0.00 H new ATOM 0 HG2 PRO A 29 21.339 -6.530 8.528 1.00 0.00 H new ATOM 0 HG3 PRO A 29 20.364 -7.277 7.278 1.00 0.00 H new ATOM 0 HD2 PRO A 29 19.478 -5.121 8.694 1.00 0.00 H new ATOM 0 HD3 PRO A 29 18.374 -6.334 8.076 1.00 0.00 H new ATOM 434 N ASP A 30 21.602 -8.518 11.800 1.00 0.00 N ATOM 435 CA ASP A 30 22.696 -8.361 12.751 1.00 0.00 C ATOM 436 C ASP A 30 23.641 -9.557 12.699 1.00 0.00 C ATOM 437 O ASP A 30 24.861 -9.400 12.717 1.00 0.00 O ATOM 438 CB ASP A 30 22.148 -8.188 14.168 1.00 0.00 C ATOM 439 CG ASP A 30 22.961 -7.205 14.987 1.00 0.00 C ATOM 440 OD1 ASP A 30 24.196 -7.162 14.809 1.00 0.00 O ATOM 441 OD2 ASP A 30 22.362 -6.478 15.807 1.00 0.00 O ATOM 0 H ASP A 30 21.524 -9.452 11.398 1.00 0.00 H new ATOM 0 HA ASP A 30 23.257 -7.468 12.475 1.00 0.00 H new ATOM 0 HB2 ASP A 30 21.115 -7.845 14.115 1.00 0.00 H new ATOM 0 HB3 ASP A 30 22.138 -9.155 14.671 1.00 0.00 H new ATOM 446 N SER A 31 23.065 -10.750 12.636 1.00 0.00 N ATOM 447 CA SER A 31 23.851 -11.978 12.581 1.00 0.00 C ATOM 448 C SER A 31 23.889 -12.538 11.164 1.00 0.00 C ATOM 449 O SER A 31 24.906 -13.075 10.724 1.00 0.00 O ATOM 450 CB SER A 31 23.276 -13.020 13.541 1.00 0.00 C ATOM 451 OG SER A 31 24.269 -13.950 13.940 1.00 0.00 O ATOM 0 H SER A 31 22.055 -10.895 12.622 1.00 0.00 H new ATOM 0 HA SER A 31 24.871 -11.740 12.884 1.00 0.00 H new ATOM 0 HB2 SER A 31 22.866 -12.522 14.420 1.00 0.00 H new ATOM 0 HB3 SER A 31 22.452 -13.547 13.060 1.00 0.00 H new ATOM 0 HG SER A 31 23.876 -14.604 14.555 1.00 0.00 H new ATOM 457 N TYR A 32 22.773 -12.408 10.454 1.00 0.00 N ATOM 458 CA TYR A 32 22.676 -12.901 9.087 1.00 0.00 C ATOM 459 C TYR A 32 22.850 -11.766 8.084 1.00 0.00 C ATOM 460 O TYR A 32 23.063 -10.616 8.524 1.00 0.00 O ATOM 461 CB TYR A 32 21.330 -13.593 8.863 1.00 0.00 C ATOM 462 CG TYR A 32 20.139 -12.693 9.111 1.00 0.00 C ATOM 463 CD1 TYR A 32 19.609 -12.546 10.387 1.00 0.00 C ATOM 464 CD2 TYR A 32 19.546 -11.992 8.069 1.00 0.00 C ATOM 465 CE1 TYR A 32 18.521 -11.725 10.617 1.00 0.00 C ATOM 466 CE2 TYR A 32 18.457 -11.171 8.291 1.00 0.00 C ATOM 467 CZ TYR A 32 17.949 -11.040 9.566 1.00 0.00 C ATOM 468 OH TYR A 32 16.866 -10.221 9.792 1.00 0.00 O ATOM 469 OXT TYR A 32 22.773 -12.032 6.867 1.00 0.00 O ATOM 0 H TYR A 32 21.923 -11.965 10.804 1.00 0.00 H new ATOM 0 HA TYR A 32 23.477 -13.624 8.933 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.288 -13.964 7.839 1.00 0.00 H new ATOM 0 HB3 TYR A 32 21.263 -14.460 9.520 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.054 -13.082 11.212 1.00 0.00 H new ATOM 0 HD2 TYR A 32 19.942 -12.090 7.069 1.00 0.00 H new ATOM 0 HE1 TYR A 32 18.121 -11.621 11.615 1.00 0.00 H new ATOM 0 HE2 TYR A 32 18.006 -10.634 7.470 1.00 0.00 H new ATOM 0 HH TYR A 32 16.584 -9.811 8.948 1.00 0.00 H new TER 479 TYR A 32