USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.13 K(o=0.13,f=-7.5!) USER MOD Single : A 13 MET CE :methyl -160:sc= -0.129 (180deg=-0.638) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0735 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.082 USER MOD Single : A 23 THR OG1 : rot -64:sc= 1.19 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0651 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -18.533 4.451 -13.836 1.00 0.00 N ATOM 2 CA SER A 1 -17.927 3.142 -13.479 1.00 0.00 C ATOM 3 C SER A 1 -18.066 2.860 -11.986 1.00 0.00 C ATOM 4 O SER A 1 -17.738 3.702 -11.152 1.00 0.00 O ATOM 5 CB SER A 1 -16.451 3.163 -13.877 1.00 0.00 C ATOM 6 OG SER A 1 -16.263 2.616 -15.170 1.00 0.00 O ATOM 0 H1 SER A 1 -18.424 4.617 -14.857 1.00 0.00 H new ATOM 0 H2 SER A 1 -19.544 4.444 -13.592 1.00 0.00 H new ATOM 0 H3 SER A 1 -18.055 5.210 -13.309 1.00 0.00 H new ATOM 0 HA SER A 1 -18.449 2.348 -14.014 1.00 0.00 H new ATOM 0 HB2 SER A 1 -16.080 4.188 -13.855 1.00 0.00 H new ATOM 0 HB3 SER A 1 -15.867 2.597 -13.151 1.00 0.00 H new ATOM 0 HG SER A 1 -15.311 2.643 -15.401 1.00 0.00 H new ATOM 14 N VAL A 2 -18.554 1.668 -11.657 1.00 0.00 N ATOM 15 CA VAL A 2 -18.735 1.275 -10.265 1.00 0.00 C ATOM 16 C VAL A 2 -17.406 1.279 -9.515 1.00 0.00 C ATOM 17 O VAL A 2 -16.339 1.195 -10.122 1.00 0.00 O ATOM 18 CB VAL A 2 -19.375 -0.125 -10.155 1.00 0.00 C ATOM 19 CG1 VAL A 2 -18.479 -1.176 -10.792 1.00 0.00 C ATOM 20 CG2 VAL A 2 -19.666 -0.468 -8.703 1.00 0.00 C ATOM 0 H VAL A 2 -18.831 0.958 -12.335 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.404 2.007 -9.813 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.321 -0.114 -10.697 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -18.948 -2.156 -10.704 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.331 -0.938 -11.845 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -17.515 -1.188 -10.284 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -20.117 -1.459 -8.647 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -18.736 -0.459 -8.134 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -20.354 0.268 -8.286 1.00 0.00 H new ATOM 30 N GLN A 3 -17.481 1.381 -8.192 1.00 0.00 N ATOM 31 CA GLN A 3 -16.284 1.397 -7.358 1.00 0.00 C ATOM 32 C GLN A 3 -15.470 0.121 -7.548 1.00 0.00 C ATOM 33 O GLN A 3 -15.816 -0.932 -7.014 1.00 0.00 O ATOM 34 CB GLN A 3 -16.664 1.557 -5.886 1.00 0.00 C ATOM 35 CG GLN A 3 -17.529 0.426 -5.354 1.00 0.00 C ATOM 36 CD GLN A 3 -18.629 0.916 -4.433 1.00 0.00 C ATOM 37 OE1 GLN A 3 -18.370 1.619 -3.458 1.00 0.00 O ATOM 38 NE2 GLN A 3 -19.866 0.544 -4.741 1.00 0.00 N ATOM 0 H GLN A 3 -18.357 1.454 -7.675 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.672 2.246 -7.663 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -15.754 1.619 -5.289 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -17.194 2.500 -5.757 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -17.974 -0.111 -6.192 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -16.901 -0.285 -4.817 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -20.034 -0.040 -5.560 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -20.648 0.842 -4.158 1.00 0.00 H new ATOM 47 N ILE A 4 -14.387 0.223 -8.313 1.00 0.00 N ATOM 48 CA ILE A 4 -13.525 -0.923 -8.573 1.00 0.00 C ATOM 49 C ILE A 4 -12.082 -0.625 -8.175 1.00 0.00 C ATOM 50 O ILE A 4 -11.144 -0.969 -8.895 1.00 0.00 O ATOM 51 CB ILE A 4 -13.567 -1.333 -10.059 1.00 0.00 C ATOM 52 CG1 ILE A 4 -15.015 -1.455 -10.540 1.00 0.00 C ATOM 53 CG2 ILE A 4 -12.821 -2.643 -10.269 1.00 0.00 C ATOM 54 CD1 ILE A 4 -15.251 -0.848 -11.906 1.00 0.00 C ATOM 0 H ILE A 4 -14.086 1.088 -8.763 1.00 0.00 H new ATOM 0 HA ILE A 4 -13.902 -1.748 -7.968 1.00 0.00 H new ATOM 0 HB ILE A 4 -13.075 -0.558 -10.647 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -15.293 -2.509 -10.567 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.671 -0.970 -9.817 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.860 -2.919 -11.323 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.782 -2.523 -9.963 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.287 -3.427 -9.671 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.298 -0.971 -12.183 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -15.005 0.213 -11.880 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -14.620 -1.349 -12.641 1.00 0.00 H new ATOM 66 N LEU A 5 -11.912 0.017 -7.024 1.00 0.00 N ATOM 67 CA LEU A 5 -10.584 0.360 -6.531 1.00 0.00 C ATOM 68 C LEU A 5 -9.926 -0.844 -5.869 1.00 0.00 C ATOM 69 O LEU A 5 -8.894 -1.334 -6.327 1.00 0.00 O ATOM 70 CB LEU A 5 -10.669 1.521 -5.537 1.00 0.00 C ATOM 71 CG LEU A 5 -11.540 2.696 -5.987 1.00 0.00 C ATOM 72 CD1 LEU A 5 -12.952 2.550 -5.444 1.00 0.00 C ATOM 73 CD2 LEU A 5 -10.928 4.015 -5.541 1.00 0.00 C ATOM 0 H LEU A 5 -12.677 0.310 -6.416 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.974 0.665 -7.381 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.057 1.142 -4.591 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.661 1.889 -5.344 1.00 0.00 H new ATOM 0 HG LEU A 5 -11.589 2.692 -7.076 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -13.558 3.394 -5.774 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.390 1.623 -5.814 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -12.922 2.528 -4.355 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.561 4.839 -5.870 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.848 4.030 -4.454 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.936 4.122 -5.979 1.00 0.00 H new ATOM 85 N ARG A 6 -10.533 -1.317 -4.788 1.00 0.00 N ATOM 86 CA ARG A 6 -10.016 -2.466 -4.057 1.00 0.00 C ATOM 87 C ARG A 6 -8.584 -2.221 -3.589 1.00 0.00 C ATOM 88 O ARG A 6 -7.629 -2.497 -4.315 1.00 0.00 O ATOM 89 CB ARG A 6 -10.073 -3.718 -4.935 1.00 0.00 C ATOM 90 CG ARG A 6 -9.545 -4.970 -4.253 1.00 0.00 C ATOM 91 CD ARG A 6 -9.097 -6.009 -5.267 1.00 0.00 C ATOM 92 NE ARG A 6 -7.749 -5.746 -5.763 1.00 0.00 N ATOM 93 CZ ARG A 6 -7.254 -6.270 -6.882 1.00 0.00 C ATOM 94 NH1 ARG A 6 -7.993 -7.084 -7.625 1.00 0.00 N ATOM 95 NH2 ARG A 6 -6.018 -5.977 -7.261 1.00 0.00 N ATOM 0 H ARG A 6 -11.388 -0.920 -4.397 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.641 -2.616 -3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.105 -3.890 -5.240 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.497 -3.540 -5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.708 -4.708 -3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.321 -5.393 -3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.128 -6.998 -4.810 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.795 -6.022 -6.104 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.151 -5.124 -5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.946 -7.311 -7.340 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.608 -7.483 -8.482 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.446 -5.350 -6.695 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.639 -6.379 -8.118 1.00 0.00 H new ATOM 109 N CYS A 7 -8.443 -1.702 -2.375 1.00 0.00 N ATOM 110 CA CYS A 7 -7.128 -1.423 -1.810 1.00 0.00 C ATOM 111 C CYS A 7 -7.100 -1.736 -0.314 1.00 0.00 C ATOM 112 O CYS A 7 -6.934 -0.840 0.515 1.00 0.00 O ATOM 113 CB CYS A 7 -6.747 0.041 -2.052 1.00 0.00 C ATOM 114 SG CYS A 7 -5.696 0.300 -3.516 1.00 0.00 S ATOM 0 H CYS A 7 -9.224 -1.466 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.400 -2.065 -2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.658 0.629 -2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.227 0.421 -1.172 1.00 0.00 H new ATOM 119 N PRO A 8 -7.266 -3.020 0.051 1.00 0.00 N ATOM 120 CA PRO A 8 -7.263 -3.451 1.454 1.00 0.00 C ATOM 121 C PRO A 8 -5.919 -3.202 2.132 1.00 0.00 C ATOM 122 O PRO A 8 -5.129 -2.369 1.686 1.00 0.00 O ATOM 123 CB PRO A 8 -7.552 -4.958 1.378 1.00 0.00 C ATOM 124 CG PRO A 8 -8.112 -5.183 0.015 1.00 0.00 C ATOM 125 CD PRO A 8 -7.475 -4.149 -0.867 1.00 0.00 C ATOM 0 HA PRO A 8 -7.992 -2.898 2.046 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.644 -5.541 1.531 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.260 -5.262 2.149 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.888 -6.189 -0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.197 -5.080 0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.536 -4.503 -1.292 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.120 -3.877 -1.702 1.00 0.00 H new ATOM 133 N ASP A 9 -5.663 -3.935 3.214 1.00 0.00 N ATOM 134 CA ASP A 9 -4.414 -3.798 3.956 1.00 0.00 C ATOM 135 C ASP A 9 -3.209 -3.939 3.031 1.00 0.00 C ATOM 136 O ASP A 9 -3.136 -4.871 2.230 1.00 0.00 O ATOM 137 CB ASP A 9 -4.340 -4.843 5.072 1.00 0.00 C ATOM 138 CG ASP A 9 -4.447 -6.260 4.543 1.00 0.00 C ATOM 139 OD1 ASP A 9 -4.947 -6.436 3.412 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.031 -7.194 5.260 1.00 0.00 O ATOM 0 H ASP A 9 -6.305 -4.630 3.595 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.394 -2.802 4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.400 -4.729 5.611 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.142 -4.664 5.788 1.00 0.00 H new ATOM 145 N GLY A 10 -2.271 -3.007 3.145 1.00 0.00 N ATOM 146 CA GLY A 10 -1.084 -3.043 2.310 1.00 0.00 C ATOM 147 C GLY A 10 -1.028 -1.879 1.341 1.00 0.00 C ATOM 148 O GLY A 10 0.054 -1.433 0.957 1.00 0.00 O ATOM 0 H GLY A 10 -2.310 -2.227 3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.197 -3.029 2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.063 -3.979 1.752 1.00 0.00 H new ATOM 152 N MET A 11 -2.197 -1.385 0.946 1.00 0.00 N ATOM 153 CA MET A 11 -2.278 -0.265 0.017 1.00 0.00 C ATOM 154 C MET A 11 -3.216 0.813 0.551 1.00 0.00 C ATOM 155 O MET A 11 -4.257 0.511 1.134 1.00 0.00 O ATOM 156 CB MET A 11 -2.760 -0.744 -1.355 1.00 0.00 C ATOM 157 CG MET A 11 -3.927 -1.715 -1.285 1.00 0.00 C ATOM 158 SD MET A 11 -3.404 -3.409 -0.955 1.00 0.00 S ATOM 159 CE MET A 11 -3.242 -4.044 -2.622 1.00 0.00 C ATOM 0 H MET A 11 -3.101 -1.743 1.255 1.00 0.00 H new ATOM 0 HA MET A 11 -1.281 0.162 -0.087 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.053 0.121 -1.950 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.931 -1.223 -1.875 1.00 0.00 H new ATOM 0 HG2 MET A 11 -4.616 -1.393 -0.504 1.00 0.00 H new ATOM 0 HG3 MET A 11 -4.476 -1.685 -2.226 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.924 -5.086 -2.585 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.203 -3.976 -3.132 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.501 -3.457 -3.165 1.00 0.00 H new ATOM 169 N GLN A 12 -2.839 2.073 0.353 1.00 0.00 N ATOM 170 CA GLN A 12 -3.650 3.192 0.819 1.00 0.00 C ATOM 171 C GLN A 12 -3.632 4.342 -0.182 1.00 0.00 C ATOM 172 O GLN A 12 -2.712 4.461 -0.994 1.00 0.00 O ATOM 173 CB GLN A 12 -3.146 3.680 2.179 1.00 0.00 C ATOM 174 CG GLN A 12 -3.966 4.819 2.758 1.00 0.00 C ATOM 175 CD GLN A 12 -5.412 4.432 2.998 1.00 0.00 C ATOM 176 OE1 GLN A 12 -6.172 4.210 2.054 1.00 0.00 O ATOM 177 NE2 GLN A 12 -5.802 4.351 4.264 1.00 0.00 N ATOM 0 H GLN A 12 -1.980 2.344 -0.125 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.677 2.842 0.919 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.153 2.846 2.880 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.110 4.004 2.078 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.519 5.142 3.698 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.929 5.670 2.078 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.139 4.543 5.015 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.764 4.096 4.486 1.00 0.00 H new ATOM 186 N MET A 13 -4.657 5.186 -0.117 1.00 0.00 N ATOM 187 CA MET A 13 -4.771 6.331 -1.014 1.00 0.00 C ATOM 188 C MET A 13 -3.574 7.265 -0.858 1.00 0.00 C ATOM 189 O MET A 13 -2.827 7.178 0.116 1.00 0.00 O ATOM 190 CB MET A 13 -6.066 7.096 -0.733 1.00 0.00 C ATOM 191 CG MET A 13 -7.321 6.328 -1.117 1.00 0.00 C ATOM 192 SD MET A 13 -8.800 7.359 -1.092 1.00 0.00 S ATOM 193 CE MET A 13 -8.612 8.185 0.486 1.00 0.00 C ATOM 0 H MET A 13 -5.423 5.098 0.550 1.00 0.00 H new ATOM 0 HA MET A 13 -4.789 5.959 -2.038 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.110 7.341 0.328 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.046 8.040 -1.278 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.194 5.906 -2.114 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.454 5.491 -0.431 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.578 8.570 0.813 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.235 7.477 1.224 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.909 9.011 0.383 1.00 0.00 H new ATOM 203 N LEU A 14 -3.399 8.159 -1.827 1.00 0.00 N ATOM 204 CA LEU A 14 -2.294 9.111 -1.799 1.00 0.00 C ATOM 205 C LEU A 14 -2.781 10.517 -2.130 1.00 0.00 C ATOM 206 O LEU A 14 -3.953 10.721 -2.448 1.00 0.00 O ATOM 207 CB LEU A 14 -1.206 8.692 -2.789 1.00 0.00 C ATOM 208 CG LEU A 14 -0.757 7.233 -2.680 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.233 6.897 -3.786 1.00 0.00 C ATOM 210 CD2 LEU A 14 -0.147 6.964 -1.312 1.00 0.00 C ATOM 0 H LEU A 14 -4.008 8.244 -2.641 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.877 9.116 -0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.569 8.870 -3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.338 9.335 -2.645 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.631 6.592 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.542 5.856 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.239 7.051 -4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.106 7.544 -3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.167 5.922 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.717 7.612 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.887 7.165 -0.538 1.00 0.00 H new ATOM 222 N ARG A 15 -1.873 11.485 -2.054 1.00 0.00 N ATOM 223 CA ARG A 15 -2.208 12.873 -2.348 1.00 0.00 C ATOM 224 C ARG A 15 -2.753 13.015 -3.766 1.00 0.00 C ATOM 225 O ARG A 15 -3.577 13.887 -4.042 1.00 0.00 O ATOM 226 CB ARG A 15 -0.979 13.767 -2.171 1.00 0.00 C ATOM 227 CG ARG A 15 -0.568 13.956 -0.720 1.00 0.00 C ATOM 228 CD ARG A 15 0.944 13.999 -0.570 1.00 0.00 C ATOM 229 NE ARG A 15 1.352 14.563 0.714 1.00 0.00 N ATOM 230 CZ ARG A 15 2.559 14.395 1.248 1.00 0.00 C ATOM 231 NH1 ARG A 15 3.479 13.678 0.614 1.00 0.00 N ATOM 232 NH2 ARG A 15 2.847 14.943 2.421 1.00 0.00 N ATOM 0 H ARG A 15 -0.899 11.333 -1.791 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.982 13.187 -1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.144 13.336 -2.723 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.183 14.743 -2.612 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.999 14.881 -0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.971 13.142 -0.118 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.346 12.991 -0.667 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.372 14.592 -1.378 1.00 0.00 H new ATOM 0 HE ARG A 15 0.671 15.119 1.232 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.262 13.253 -0.287 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.403 13.553 1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.143 15.493 2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.772 14.814 2.831 1.00 0.00 H new ATOM 246 N SER A 16 -2.288 12.149 -4.661 1.00 0.00 N ATOM 247 CA SER A 16 -2.729 12.177 -6.051 1.00 0.00 C ATOM 248 C SER A 16 -4.185 11.740 -6.168 1.00 0.00 C ATOM 249 O SER A 16 -4.940 12.273 -6.981 1.00 0.00 O ATOM 250 CB SER A 16 -1.842 11.272 -6.907 1.00 0.00 C ATOM 251 OG SER A 16 -0.573 11.082 -6.303 1.00 0.00 O ATOM 0 H SER A 16 -1.607 11.420 -4.449 1.00 0.00 H new ATOM 0 HA SER A 16 -2.646 13.202 -6.412 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.330 10.307 -7.047 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.715 11.712 -7.896 1.00 0.00 H new ATOM 0 HG SER A 16 -0.025 10.499 -6.869 1.00 0.00 H new ATOM 257 N GLY A 17 -4.574 10.765 -5.352 1.00 0.00 N ATOM 258 CA GLY A 17 -5.939 10.274 -5.380 1.00 0.00 C ATOM 259 C GLY A 17 -6.012 8.761 -5.448 1.00 0.00 C ATOM 260 O GLY A 17 -6.952 8.155 -4.936 1.00 0.00 O ATOM 0 H GLY A 17 -3.968 10.306 -4.672 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.464 10.620 -4.490 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.456 10.698 -6.240 1.00 0.00 H new ATOM 264 N GLN A 18 -5.016 8.150 -6.081 1.00 0.00 N ATOM 265 CA GLN A 18 -4.971 6.698 -6.214 1.00 0.00 C ATOM 266 C GLN A 18 -4.350 6.058 -4.976 1.00 0.00 C ATOM 267 O GLN A 18 -3.676 6.726 -4.192 1.00 0.00 O ATOM 268 CB GLN A 18 -4.177 6.303 -7.460 1.00 0.00 C ATOM 269 CG GLN A 18 -5.030 6.181 -8.712 1.00 0.00 C ATOM 270 CD GLN A 18 -5.344 4.740 -9.067 1.00 0.00 C ATOM 271 OE1 GLN A 18 -4.797 4.193 -10.024 1.00 0.00 O ATOM 272 NE2 GLN A 18 -6.227 4.119 -8.294 1.00 0.00 N ATOM 0 H GLN A 18 -4.229 8.637 -6.510 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.994 6.335 -6.314 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.396 7.044 -7.633 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.678 5.351 -7.276 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.962 6.727 -8.566 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.512 6.652 -9.547 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.655 4.613 -7.511 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.477 3.148 -8.483 1.00 0.00 H new ATOM 281 N CYS A 19 -4.581 4.760 -4.807 1.00 0.00 N ATOM 282 CA CYS A 19 -4.042 4.032 -3.663 1.00 0.00 C ATOM 283 C CYS A 19 -2.913 3.102 -4.091 1.00 0.00 C ATOM 284 O CYS A 19 -3.114 2.194 -4.897 1.00 0.00 O ATOM 285 CB CYS A 19 -5.147 3.232 -2.972 1.00 0.00 C ATOM 286 SG CYS A 19 -6.134 2.194 -4.099 1.00 0.00 S ATOM 0 H CYS A 19 -5.137 4.191 -5.446 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.639 4.760 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.697 2.595 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.813 3.924 -2.456 1.00 0.00 H new ATOM 291 N VAL A 20 -1.724 3.335 -3.544 1.00 0.00 N ATOM 292 CA VAL A 20 -0.561 2.518 -3.867 1.00 0.00 C ATOM 293 C VAL A 20 -0.297 1.483 -2.778 1.00 0.00 C ATOM 294 O VAL A 20 -0.729 1.644 -1.638 1.00 0.00 O ATOM 295 CB VAL A 20 0.699 3.385 -4.060 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.037 4.139 -2.782 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.875 2.529 -4.508 1.00 0.00 C ATOM 0 H VAL A 20 -1.541 4.083 -2.875 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.783 2.005 -4.803 1.00 0.00 H new ATOM 0 HB VAL A 20 0.493 4.117 -4.840 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.929 4.744 -2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.203 4.787 -2.510 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.221 3.427 -1.977 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.755 3.159 -4.639 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.081 1.770 -3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.633 2.044 -5.453 1.00 0.00 H new ATOM 307 N ALA A 21 0.417 0.423 -3.139 1.00 0.00 N ATOM 308 CA ALA A 21 0.742 -0.638 -2.192 1.00 0.00 C ATOM 309 C ALA A 21 2.056 -0.348 -1.475 1.00 0.00 C ATOM 310 O ALA A 21 3.135 -0.502 -2.047 1.00 0.00 O ATOM 311 CB ALA A 21 0.814 -1.979 -2.907 1.00 0.00 C ATOM 0 H ALA A 21 0.782 0.275 -4.080 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.049 -0.680 -1.444 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.057 -2.762 -2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.149 -2.197 -3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.585 -1.940 -3.676 1.00 0.00 H new ATOM 317 N THR A 22 1.957 0.074 -0.218 1.00 0.00 N ATOM 318 CA THR A 22 3.138 0.386 0.580 1.00 0.00 C ATOM 319 C THR A 22 4.065 -0.821 0.677 1.00 0.00 C ATOM 320 O THR A 22 3.899 -1.675 1.548 1.00 0.00 O ATOM 321 CB THR A 22 2.726 0.843 1.980 1.00 0.00 C ATOM 322 OG1 THR A 22 1.405 1.353 1.973 1.00 0.00 O ATOM 323 CG2 THR A 22 3.630 1.916 2.549 1.00 0.00 C ATOM 0 H THR A 22 1.071 0.208 0.270 1.00 0.00 H new ATOM 0 HA THR A 22 3.677 1.194 0.086 1.00 0.00 H new ATOM 0 HB THR A 22 2.803 -0.045 2.608 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.160 1.638 2.878 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.282 2.195 3.544 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.649 1.536 2.615 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.610 2.791 1.899 1.00 0.00 H new ATOM 331 N THR A 23 5.039 -0.887 -0.224 1.00 0.00 N ATOM 332 CA THR A 23 5.992 -1.991 -0.240 1.00 0.00 C ATOM 333 C THR A 23 7.294 -1.597 0.451 1.00 0.00 C ATOM 334 O THR A 23 8.371 -2.068 0.083 1.00 0.00 O ATOM 335 CB THR A 23 6.276 -2.426 -1.678 1.00 0.00 C ATOM 336 OG1 THR A 23 7.278 -3.428 -1.710 1.00 0.00 O ATOM 337 CG2 THR A 23 6.734 -1.290 -2.568 1.00 0.00 C ATOM 0 H THR A 23 5.189 -0.189 -0.953 1.00 0.00 H new ATOM 0 HA THR A 23 5.551 -2.826 0.305 1.00 0.00 H new ATOM 0 HB THR A 23 5.327 -2.804 -2.058 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.121 -3.058 -1.374 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.918 -1.667 -3.574 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.961 -0.522 -2.604 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.653 -0.862 -2.167 1.00 0.00 H new ATOM 345 N GLU A 24 7.188 -0.733 1.455 1.00 0.00 N ATOM 346 CA GLU A 24 8.358 -0.278 2.198 1.00 0.00 C ATOM 347 C GLU A 24 8.979 -1.429 2.988 1.00 0.00 C ATOM 348 O GLU A 24 8.268 -2.299 3.492 1.00 0.00 O ATOM 349 CB GLU A 24 7.973 0.862 3.145 1.00 0.00 C ATOM 350 CG GLU A 24 8.946 2.030 3.117 1.00 0.00 C ATOM 351 CD GLU A 24 9.789 2.118 4.376 1.00 0.00 C ATOM 352 OE1 GLU A 24 9.291 1.729 5.452 1.00 0.00 O ATOM 353 OE2 GLU A 24 10.948 2.576 4.282 1.00 0.00 O ATOM 0 H GLU A 24 6.305 -0.334 1.773 1.00 0.00 H new ATOM 0 HA GLU A 24 9.096 0.088 1.484 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.978 1.222 2.882 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.913 0.474 4.162 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.601 1.931 2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.389 2.959 2.991 1.00 0.00 H new ATOM 360 N PRO A 25 10.317 -1.449 3.107 1.00 0.00 N ATOM 361 CA PRO A 25 11.028 -2.503 3.840 1.00 0.00 C ATOM 362 C PRO A 25 10.834 -2.393 5.352 1.00 0.00 C ATOM 363 O PRO A 25 11.341 -1.466 5.982 1.00 0.00 O ATOM 364 CB PRO A 25 12.494 -2.261 3.473 1.00 0.00 C ATOM 365 CG PRO A 25 12.567 -0.808 3.157 1.00 0.00 C ATOM 366 CD PRO A 25 11.243 -0.452 2.538 1.00 0.00 C ATOM 0 HA PRO A 25 10.665 -3.497 3.578 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.157 -2.521 4.298 1.00 0.00 H new ATOM 0 HB3 PRO A 25 12.794 -2.868 2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.747 -0.221 4.058 1.00 0.00 H new ATOM 0 HG3 PRO A 25 13.388 -0.599 2.471 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.942 0.565 2.791 1.00 0.00 H new ATOM 0 HD3 PRO A 25 11.279 -0.513 1.450 1.00 0.00 H new ATOM 374 N PRO A 26 10.093 -3.340 5.958 1.00 0.00 N ATOM 375 CA PRO A 26 9.840 -3.335 7.401 1.00 0.00 C ATOM 376 C PRO A 26 11.064 -3.766 8.203 1.00 0.00 C ATOM 377 O PRO A 26 12.165 -3.872 7.665 1.00 0.00 O ATOM 378 CB PRO A 26 8.712 -4.351 7.562 1.00 0.00 C ATOM 379 CG PRO A 26 8.899 -5.301 6.429 1.00 0.00 C ATOM 380 CD PRO A 26 9.447 -4.486 5.289 1.00 0.00 C ATOM 0 HA PRO A 26 9.593 -2.340 7.771 1.00 0.00 H new ATOM 0 HB2 PRO A 26 8.773 -4.862 8.523 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.735 -3.869 7.519 1.00 0.00 H new ATOM 0 HG2 PRO A 26 9.586 -6.102 6.701 1.00 0.00 H new ATOM 0 HG3 PRO A 26 7.955 -5.771 6.154 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.160 -5.057 4.695 1.00 0.00 H new ATOM 0 HD3 PRO A 26 8.656 -4.161 4.612 1.00 0.00 H new ATOM 388 N PHE A 27 10.863 -4.015 9.494 1.00 0.00 N ATOM 389 CA PHE A 27 11.951 -4.437 10.368 1.00 0.00 C ATOM 390 C PHE A 27 12.483 -5.804 9.950 1.00 0.00 C ATOM 391 O PHE A 27 12.055 -6.834 10.471 1.00 0.00 O ATOM 392 CB PHE A 27 11.476 -4.482 11.822 1.00 0.00 C ATOM 393 CG PHE A 27 11.675 -3.190 12.559 1.00 0.00 C ATOM 394 CD1 PHE A 27 10.874 -2.092 12.287 1.00 0.00 C ATOM 395 CD2 PHE A 27 12.661 -3.072 13.525 1.00 0.00 C ATOM 396 CE1 PHE A 27 11.055 -0.900 12.964 1.00 0.00 C ATOM 397 CE2 PHE A 27 12.846 -1.883 14.206 1.00 0.00 C ATOM 398 CZ PHE A 27 12.042 -0.795 13.924 1.00 0.00 C ATOM 0 H PHE A 27 9.958 -3.932 9.957 1.00 0.00 H new ATOM 0 HA PHE A 27 12.759 -3.711 10.281 1.00 0.00 H new ATOM 0 HB2 PHE A 27 10.418 -4.743 11.842 1.00 0.00 H new ATOM 0 HB3 PHE A 27 12.010 -5.275 12.345 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.100 -2.168 11.538 1.00 0.00 H new ATOM 0 HD2 PHE A 27 13.293 -3.919 13.749 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.425 -0.052 12.742 1.00 0.00 H new ATOM 0 HE2 PHE A 27 13.618 -1.805 14.957 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.185 0.135 14.453 1.00 0.00 H new ATOM 408 N ASP A 28 13.419 -5.804 9.006 1.00 0.00 N ATOM 409 CA ASP A 28 14.009 -7.045 8.515 1.00 0.00 C ATOM 410 C ASP A 28 14.651 -7.833 9.654 1.00 0.00 C ATOM 411 O ASP A 28 14.884 -7.298 10.737 1.00 0.00 O ATOM 412 CB ASP A 28 15.051 -6.745 7.436 1.00 0.00 C ATOM 413 CG ASP A 28 14.454 -6.733 6.043 1.00 0.00 C ATOM 414 OD1 ASP A 28 13.287 -6.313 5.901 1.00 0.00 O ATOM 415 OD2 ASP A 28 15.156 -7.141 5.093 1.00 0.00 O ATOM 0 H ASP A 28 13.785 -4.960 8.566 1.00 0.00 H new ATOM 0 HA ASP A 28 13.212 -7.651 8.084 1.00 0.00 H new ATOM 0 HB2 ASP A 28 15.512 -5.778 7.639 1.00 0.00 H new ATOM 0 HB3 ASP A 28 15.843 -7.492 7.482 1.00 0.00 H new ATOM 420 N PRO A 29 14.947 -9.123 9.420 1.00 0.00 N ATOM 421 CA PRO A 29 15.565 -9.989 10.430 1.00 0.00 C ATOM 422 C PRO A 29 16.823 -9.373 11.029 1.00 0.00 C ATOM 423 O PRO A 29 16.892 -9.119 12.232 1.00 0.00 O ATOM 424 CB PRO A 29 15.912 -11.258 9.648 1.00 0.00 C ATOM 425 CG PRO A 29 14.952 -11.277 8.508 1.00 0.00 C ATOM 426 CD PRO A 29 14.701 -9.838 8.153 1.00 0.00 C ATOM 0 HA PRO A 29 14.902 -10.163 11.277 1.00 0.00 H new ATOM 0 HB2 PRO A 29 16.943 -11.236 9.296 1.00 0.00 H new ATOM 0 HB3 PRO A 29 15.806 -12.147 10.269 1.00 0.00 H new ATOM 0 HG2 PRO A 29 15.365 -11.822 7.659 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.025 -11.777 8.787 1.00 0.00 H new ATOM 0 HD2 PRO A 29 15.370 -9.497 7.363 1.00 0.00 H new ATOM 0 HD3 PRO A 29 13.682 -9.684 7.796 1.00 0.00 H new ATOM 434 N ASP A 30 17.816 -9.139 10.183 1.00 0.00 N ATOM 435 CA ASP A 30 19.076 -8.552 10.621 1.00 0.00 C ATOM 436 C ASP A 30 19.722 -9.404 11.712 1.00 0.00 C ATOM 437 O ASP A 30 19.651 -9.073 12.894 1.00 0.00 O ATOM 438 CB ASP A 30 18.846 -7.129 11.132 1.00 0.00 C ATOM 439 CG ASP A 30 20.125 -6.468 11.610 1.00 0.00 C ATOM 440 OD1 ASP A 30 20.553 -6.756 12.747 1.00 0.00 O ATOM 441 OD2 ASP A 30 20.698 -5.662 10.847 1.00 0.00 O ATOM 0 H ASP A 30 17.774 -9.347 9.185 1.00 0.00 H new ATOM 0 HA ASP A 30 19.752 -8.518 9.767 1.00 0.00 H new ATOM 0 HB2 ASP A 30 18.406 -6.528 10.336 1.00 0.00 H new ATOM 0 HB3 ASP A 30 18.126 -7.152 11.950 1.00 0.00 H new ATOM 446 N SER A 31 20.350 -10.501 11.303 1.00 0.00 N ATOM 447 CA SER A 31 21.008 -11.401 12.244 1.00 0.00 C ATOM 448 C SER A 31 22.107 -10.675 13.014 1.00 0.00 C ATOM 449 O SER A 31 23.031 -10.121 12.420 1.00 0.00 O ATOM 450 CB SER A 31 21.596 -12.604 11.505 1.00 0.00 C ATOM 451 OG SER A 31 20.942 -12.812 10.264 1.00 0.00 O ATOM 0 H SER A 31 20.417 -10.789 10.327 1.00 0.00 H new ATOM 0 HA SER A 31 20.261 -11.751 12.956 1.00 0.00 H new ATOM 0 HB2 SER A 31 22.661 -12.445 11.336 1.00 0.00 H new ATOM 0 HB3 SER A 31 21.501 -13.496 12.124 1.00 0.00 H new ATOM 0 HG SER A 31 21.338 -13.586 9.811 1.00 0.00 H new ATOM 457 N TYR A 32 21.995 -10.684 14.341 1.00 0.00 N ATOM 458 CA TYR A 32 22.975 -10.028 15.206 1.00 0.00 C ATOM 459 C TYR A 32 23.336 -8.638 14.685 1.00 0.00 C ATOM 460 O TYR A 32 24.379 -8.098 15.113 1.00 0.00 O ATOM 461 CB TYR A 32 24.238 -10.886 15.326 1.00 0.00 C ATOM 462 CG TYR A 32 25.010 -11.023 14.032 1.00 0.00 C ATOM 463 CD1 TYR A 32 25.961 -10.078 13.667 1.00 0.00 C ATOM 464 CD2 TYR A 32 24.788 -12.095 13.179 1.00 0.00 C ATOM 465 CE1 TYR A 32 26.668 -10.198 12.486 1.00 0.00 C ATOM 466 CE2 TYR A 32 25.492 -12.223 11.995 1.00 0.00 C ATOM 467 CZ TYR A 32 26.430 -11.272 11.654 1.00 0.00 C ATOM 468 OH TYR A 32 27.132 -11.396 10.476 1.00 0.00 O ATOM 469 OXT TYR A 32 22.573 -8.102 13.854 1.00 0.00 O ATOM 0 H TYR A 32 21.233 -11.140 14.842 1.00 0.00 H new ATOM 0 HA TYR A 32 22.524 -9.914 16.192 1.00 0.00 H new ATOM 0 HB2 TYR A 32 24.891 -10.451 16.083 1.00 0.00 H new ATOM 0 HB3 TYR A 32 23.959 -11.879 15.678 1.00 0.00 H new ATOM 0 HD1 TYR A 32 26.151 -9.236 14.317 1.00 0.00 H new ATOM 0 HD2 TYR A 32 24.054 -12.841 13.444 1.00 0.00 H new ATOM 0 HE1 TYR A 32 27.403 -9.455 12.216 1.00 0.00 H new ATOM 0 HE2 TYR A 32 25.308 -13.063 11.342 1.00 0.00 H new ATOM 0 HH TYR A 32 26.845 -12.208 10.008 1.00 0.00 H new TER 479 TYR A 32