USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 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 ARG N :NH3+ -130:sc= 0.327 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -3.81! C(o=-3.8!,f=-12!) USER MOD Single : A 8 LYS NZ :NH3+ 141:sc= -3.84! (180deg=-4.56!) USER MOD Single : A 17 TYR OH : rot -100:sc= 0.165 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0.837 (180deg=0.541) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -2.66! C(o=-2.7!,f=-8.7!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 6.745 -2.299 0.464 1.00 0.00 N ATOM 2 CA ARG A 1 5.728 -3.396 0.511 1.00 0.00 C ATOM 3 C ARG A 1 5.309 -3.551 -0.963 1.00 0.00 C ATOM 4 O ARG A 1 5.850 -2.872 -1.818 1.00 0.00 O ATOM 5 CB ARG A 1 4.484 -2.978 1.375 1.00 0.00 C ATOM 6 CG ARG A 1 3.786 -4.157 2.148 1.00 0.00 C ATOM 7 CD ARG A 1 4.609 -4.609 3.399 1.00 0.00 C ATOM 8 NE ARG A 1 3.626 -5.102 4.425 1.00 0.00 N ATOM 9 CZ ARG A 1 3.715 -6.230 5.075 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.857 -6.563 5.605 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.646 -6.960 5.164 1.00 0.00 N ATOM 0 H1 ARG A 1 7.600 -2.596 0.976 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.988 -2.093 -0.526 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.354 -1.444 0.909 1.00 0.00 H new ATOM 0 HA ARG A 1 6.119 -4.310 0.957 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.799 -2.225 2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.749 -2.506 0.723 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.791 -3.844 2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.656 -5.004 1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.313 -5.397 3.132 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.194 -3.779 3.795 1.00 0.00 H new ATOM 0 HE ARG A 1 2.824 -4.506 4.630 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.663 -5.946 5.508 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.945 -7.441 6.117 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.776 -6.645 4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.675 -7.849 5.664 1.00 0.00 H new ATOM 27 N SER A 2 4.370 -4.420 -1.187 1.00 0.00 N ATOM 28 CA SER A 2 3.845 -4.690 -2.556 1.00 0.00 C ATOM 29 C SER A 2 2.359 -4.343 -2.499 1.00 0.00 C ATOM 30 O SER A 2 1.890 -3.813 -1.509 1.00 0.00 O ATOM 31 CB SER A 2 4.082 -6.173 -2.870 1.00 0.00 C ATOM 32 OG SER A 2 5.493 -6.295 -2.706 1.00 0.00 O ATOM 0 H SER A 2 3.928 -4.975 -0.454 1.00 0.00 H new ATOM 0 HA SER A 2 4.331 -4.108 -3.339 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.535 -6.826 -2.189 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.766 -6.430 -3.881 1.00 0.00 H new ATOM 0 HG SER A 2 5.764 -7.220 -2.883 1.00 0.00 H new ATOM 38 N VAL A 3 1.659 -4.654 -3.551 1.00 0.00 N ATOM 39 CA VAL A 3 0.202 -4.348 -3.585 1.00 0.00 C ATOM 40 C VAL A 3 -0.561 -5.603 -3.147 1.00 0.00 C ATOM 41 O VAL A 3 -0.057 -6.711 -3.174 1.00 0.00 O ATOM 42 CB VAL A 3 -0.199 -3.935 -5.041 1.00 0.00 C ATOM 43 CG1 VAL A 3 -1.639 -3.479 -5.111 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.699 -2.838 -5.564 1.00 0.00 C ATOM 0 H VAL A 3 2.030 -5.105 -4.387 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.041 -3.525 -2.913 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.081 -4.821 -5.665 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.883 -3.200 -6.136 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.293 -4.290 -4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.780 -2.618 -4.457 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.397 -2.572 -6.577 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.618 -1.963 -4.919 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.732 -3.187 -5.573 1.00 0.00 H new ATOM 54 N CYS A 4 -1.774 -5.340 -2.776 1.00 0.00 N ATOM 55 CA CYS A 4 -2.725 -6.364 -2.304 1.00 0.00 C ATOM 56 C CYS A 4 -3.479 -6.928 -3.506 1.00 0.00 C ATOM 57 O CYS A 4 -3.184 -6.604 -4.644 1.00 0.00 O ATOM 58 CB CYS A 4 -3.596 -5.613 -1.311 1.00 0.00 C ATOM 59 SG CYS A 4 -4.135 -3.949 -1.773 1.00 0.00 S ATOM 0 H CYS A 4 -2.163 -4.397 -2.783 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.277 -7.233 -1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.485 -6.214 -1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.050 -5.542 -0.370 1.00 0.00 H new ATOM 64 N ARG A 5 -4.439 -7.769 -3.240 1.00 0.00 N ATOM 65 CA ARG A 5 -5.198 -8.334 -4.386 1.00 0.00 C ATOM 66 C ARG A 5 -6.412 -7.436 -4.509 1.00 0.00 C ATOM 67 O ARG A 5 -6.998 -6.956 -3.553 1.00 0.00 O ATOM 68 CB ARG A 5 -5.669 -9.793 -4.128 1.00 0.00 C ATOM 69 CG ARG A 5 -4.468 -10.793 -4.057 1.00 0.00 C ATOM 70 CD ARG A 5 -3.682 -10.845 -5.397 1.00 0.00 C ATOM 71 NE ARG A 5 -4.547 -11.409 -6.492 1.00 0.00 N ATOM 72 CZ ARG A 5 -4.058 -12.338 -7.267 1.00 0.00 C ATOM 73 NH1 ARG A 5 -3.149 -11.963 -8.117 1.00 0.00 N ATOM 74 NH2 ARG A 5 -4.486 -13.562 -7.155 1.00 0.00 N ATOM 0 H ARG A 5 -4.723 -8.081 -2.311 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.577 -8.370 -5.281 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.230 -9.833 -3.194 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.350 -10.100 -4.922 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.795 -10.497 -3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.838 -11.789 -3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.347 -9.844 -5.669 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.789 -11.458 -5.278 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.500 -11.071 -6.626 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.855 -10.987 -8.152 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.730 -12.645 -8.749 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.200 -13.791 -6.464 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.107 -14.292 -7.758 1.00 0.00 H new ATOM 88 N GLN A 6 -6.746 -7.270 -5.747 1.00 0.00 N ATOM 89 CA GLN A 6 -7.895 -6.425 -6.135 1.00 0.00 C ATOM 90 C GLN A 6 -9.050 -7.349 -6.443 1.00 0.00 C ATOM 91 O GLN A 6 -8.866 -8.391 -7.041 1.00 0.00 O ATOM 92 CB GLN A 6 -7.498 -5.620 -7.379 1.00 0.00 C ATOM 93 CG GLN A 6 -6.343 -4.640 -7.042 1.00 0.00 C ATOM 94 CD GLN A 6 -6.946 -3.362 -6.466 1.00 0.00 C ATOM 95 OE1 GLN A 6 -7.857 -3.399 -5.675 1.00 0.00 O ATOM 96 NE2 GLN A 6 -6.491 -2.197 -6.817 1.00 0.00 N ATOM 0 H GLN A 6 -6.255 -7.699 -6.531 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.181 -5.732 -5.344 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.188 -6.297 -8.175 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.359 -5.064 -7.750 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.659 -5.093 -6.324 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.763 -4.415 -7.937 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.722 -2.130 -7.483 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.903 -1.350 -6.426 1.00 0.00 H new ATOM 105 N ILE A 7 -10.204 -6.939 -6.017 1.00 0.00 N ATOM 106 CA ILE A 7 -11.419 -7.742 -6.257 1.00 0.00 C ATOM 107 C ILE A 7 -12.351 -6.880 -7.086 1.00 0.00 C ATOM 108 O ILE A 7 -12.281 -5.664 -7.017 1.00 0.00 O ATOM 109 CB ILE A 7 -11.949 -8.149 -4.845 1.00 0.00 C ATOM 110 CG1 ILE A 7 -11.050 -9.271 -4.257 1.00 0.00 C ATOM 111 CG2 ILE A 7 -13.377 -8.628 -4.915 1.00 0.00 C ATOM 112 CD1 ILE A 7 -10.918 -10.439 -5.202 1.00 0.00 C ATOM 0 H ILE A 7 -10.357 -6.069 -5.506 1.00 0.00 H new ATOM 0 HA ILE A 7 -11.277 -8.665 -6.820 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.916 -7.271 -4.201 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.061 -8.867 -4.039 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.470 -9.615 -3.312 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -13.718 -8.904 -3.917 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -14.009 -7.831 -5.307 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -13.438 -9.496 -5.572 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.281 -11.201 -4.752 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.904 -10.860 -5.400 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.473 -10.101 -6.138 1.00 0.00 H new ATOM 124 N LYS A 8 -13.182 -7.577 -7.814 1.00 0.00 N ATOM 125 CA LYS A 8 -14.173 -6.948 -8.710 1.00 0.00 C ATOM 126 C LYS A 8 -15.271 -6.546 -7.754 1.00 0.00 C ATOM 127 O LYS A 8 -16.218 -7.274 -7.529 1.00 0.00 O ATOM 128 CB LYS A 8 -14.638 -8.011 -9.751 1.00 0.00 C ATOM 129 CG LYS A 8 -15.384 -7.358 -10.936 1.00 0.00 C ATOM 130 CD LYS A 8 -14.371 -6.550 -11.810 1.00 0.00 C ATOM 131 CE LYS A 8 -15.096 -5.835 -12.957 1.00 0.00 C ATOM 132 NZ LYS A 8 -16.161 -4.949 -12.403 1.00 0.00 N ATOM 0 H LYS A 8 -13.208 -8.597 -7.818 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.815 -6.097 -9.289 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.773 -8.560 -10.123 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -15.290 -8.736 -9.265 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -15.871 -8.124 -11.540 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -16.168 -6.698 -10.566 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.850 -5.820 -11.191 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.614 -7.222 -12.214 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.386 -5.247 -13.538 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.535 -6.567 -13.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.193 -4.063 -12.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -17.081 -5.429 -12.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.953 -4.737 -11.406 1.00 0.00 H new ATOM 146 N ILE A 9 -15.097 -5.378 -7.211 1.00 0.00 N ATOM 147 CA ILE A 9 -16.086 -4.857 -6.257 1.00 0.00 C ATOM 148 C ILE A 9 -17.184 -4.245 -7.111 1.00 0.00 C ATOM 149 O ILE A 9 -16.884 -3.643 -8.125 1.00 0.00 O ATOM 150 CB ILE A 9 -15.395 -3.793 -5.375 1.00 0.00 C ATOM 151 CG1 ILE A 9 -16.339 -3.276 -4.325 1.00 0.00 C ATOM 152 CG2 ILE A 9 -14.970 -2.593 -6.185 1.00 0.00 C ATOM 153 CD1 ILE A 9 -16.646 -4.380 -3.347 1.00 0.00 C ATOM 0 H ILE A 9 -14.304 -4.763 -7.394 1.00 0.00 H new ATOM 0 HA ILE A 9 -16.497 -5.619 -5.595 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.530 -4.284 -4.929 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -15.894 -2.427 -3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -17.258 -2.919 -4.789 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -14.488 -1.866 -5.532 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -14.270 -2.906 -6.959 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -15.845 -2.139 -6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -17.330 -4.010 -2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -17.108 -5.215 -3.874 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -15.722 -4.715 -2.875 1.00 0.00 H new ATOM 165 N CYS A 10 -18.401 -4.402 -6.678 1.00 0.00 N ATOM 166 CA CYS A 10 -19.548 -3.849 -7.435 1.00 0.00 C ATOM 167 C CYS A 10 -20.431 -2.983 -6.523 1.00 0.00 C ATOM 168 O CYS A 10 -20.973 -3.460 -5.544 1.00 0.00 O ATOM 169 CB CYS A 10 -20.308 -5.049 -8.017 1.00 0.00 C ATOM 170 SG CYS A 10 -20.291 -5.392 -9.800 1.00 0.00 S ATOM 0 H CYS A 10 -18.650 -4.896 -5.821 1.00 0.00 H new ATOM 0 HA CYS A 10 -19.220 -3.192 -8.241 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -19.929 -5.940 -7.517 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -21.352 -4.939 -7.723 1.00 0.00 H new ATOM 175 N ARG A 11 -20.537 -1.731 -6.876 1.00 0.00 N ATOM 176 CA ARG A 11 -21.363 -0.737 -6.117 1.00 0.00 C ATOM 177 C ARG A 11 -22.389 -0.120 -7.078 1.00 0.00 C ATOM 178 O ARG A 11 -21.979 0.638 -7.936 1.00 0.00 O ATOM 179 CB ARG A 11 -20.517 0.443 -5.552 1.00 0.00 C ATOM 180 CG ARG A 11 -19.753 0.040 -4.285 1.00 0.00 C ATOM 181 CD ARG A 11 -19.473 1.331 -3.476 1.00 0.00 C ATOM 182 NE ARG A 11 -18.799 0.944 -2.203 1.00 0.00 N ATOM 183 CZ ARG A 11 -17.691 1.509 -1.825 1.00 0.00 C ATOM 184 NH1 ARG A 11 -16.595 1.255 -2.479 1.00 0.00 N ATOM 185 NH2 ARG A 11 -17.758 2.301 -0.801 1.00 0.00 N ATOM 0 H ARG A 11 -20.067 -1.338 -7.692 1.00 0.00 H new ATOM 0 HA ARG A 11 -21.823 -1.272 -5.286 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -19.811 0.780 -6.311 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -21.172 1.286 -5.329 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -20.338 -0.664 -3.693 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -18.820 -0.460 -4.544 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -18.842 2.010 -4.049 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -20.404 1.859 -3.269 1.00 0.00 H new ATOM 0 HE ARG A 11 -19.216 0.221 -1.617 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.613 0.620 -3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.718 1.691 -2.194 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.651 2.455 -0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -16.918 2.770 -0.463 1.00 0.00 H new ATOM 199 N ARG A 12 -23.655 -0.448 -6.930 1.00 0.00 N ATOM 200 CA ARG A 12 -24.731 0.117 -7.826 1.00 0.00 C ATOM 201 C ARG A 12 -24.426 1.597 -8.139 1.00 0.00 C ATOM 202 O ARG A 12 -24.626 2.076 -9.238 1.00 0.00 O ATOM 203 CB ARG A 12 -26.141 0.038 -7.139 1.00 0.00 C ATOM 204 CG ARG A 12 -27.204 0.374 -8.237 1.00 0.00 C ATOM 205 CD ARG A 12 -28.561 0.847 -7.667 1.00 0.00 C ATOM 206 NE ARG A 12 -29.172 -0.203 -6.788 1.00 0.00 N ATOM 207 CZ ARG A 12 -29.677 0.141 -5.640 1.00 0.00 C ATOM 208 NH1 ARG A 12 -30.818 0.755 -5.660 1.00 0.00 N ATOM 209 NH2 ARG A 12 -29.024 -0.139 -4.555 1.00 0.00 N ATOM 0 H ARG A 12 -23.996 -1.092 -6.217 1.00 0.00 H new ATOM 0 HA ARG A 12 -24.745 -0.474 -8.742 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -26.314 -0.956 -6.726 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -26.206 0.743 -6.310 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -26.805 1.149 -8.891 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -27.368 -0.510 -8.854 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -28.420 1.765 -7.097 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -29.241 1.081 -8.486 1.00 0.00 H new ATOM 0 HE ARG A 12 -29.191 -1.178 -7.088 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -31.278 0.947 -6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -31.256 1.046 -4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -28.128 -0.622 -4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -29.407 0.124 -3.647 1.00 0.00 H new ATOM 223 N ARG A 13 -23.952 2.288 -7.136 1.00 0.00 N ATOM 224 CA ARG A 13 -23.614 3.720 -7.303 1.00 0.00 C ATOM 225 C ARG A 13 -22.102 3.850 -7.346 1.00 0.00 C ATOM 226 O ARG A 13 -21.428 3.926 -6.337 1.00 0.00 O ATOM 227 CB ARG A 13 -24.206 4.552 -6.123 1.00 0.00 C ATOM 228 CG ARG A 13 -25.724 4.838 -6.350 1.00 0.00 C ATOM 229 CD ARG A 13 -25.892 5.534 -7.725 1.00 0.00 C ATOM 230 NE ARG A 13 -27.180 6.292 -7.775 1.00 0.00 N ATOM 231 CZ ARG A 13 -27.129 7.563 -8.034 1.00 0.00 C ATOM 232 NH1 ARG A 13 -26.672 7.901 -9.204 1.00 0.00 N ATOM 233 NH2 ARG A 13 -27.525 8.401 -7.123 1.00 0.00 N ATOM 0 H ARG A 13 -23.785 1.912 -6.202 1.00 0.00 H new ATOM 0 HA ARG A 13 -24.042 4.104 -8.229 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -24.070 4.011 -5.187 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -23.665 5.493 -6.029 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -26.293 3.909 -6.324 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -26.113 5.473 -5.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -25.057 6.212 -7.900 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -25.870 4.790 -8.521 1.00 0.00 H new ATOM 0 HE ARG A 13 -28.072 5.825 -7.611 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -26.376 7.181 -9.863 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -26.609 8.886 -9.462 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -27.867 8.055 -6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -27.494 9.404 -7.305 1.00 0.00 H new ATOM 247 N GLY A 14 -21.627 3.859 -8.559 1.00 0.00 N ATOM 248 CA GLY A 14 -20.164 3.978 -8.816 1.00 0.00 C ATOM 249 C GLY A 14 -19.745 3.005 -9.909 1.00 0.00 C ATOM 250 O GLY A 14 -18.983 3.373 -10.780 1.00 0.00 O ATOM 0 H GLY A 14 -22.201 3.788 -9.399 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -19.921 4.998 -9.113 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -19.608 3.771 -7.901 1.00 0.00 H new ATOM 254 N GLY A 15 -20.230 1.789 -9.860 1.00 0.00 N ATOM 255 CA GLY A 15 -19.849 0.790 -10.907 1.00 0.00 C ATOM 256 C GLY A 15 -19.184 -0.421 -10.273 1.00 0.00 C ATOM 257 O GLY A 15 -19.221 -0.609 -9.073 1.00 0.00 O ATOM 0 H GLY A 15 -20.870 1.446 -9.144 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -20.735 0.478 -11.459 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -19.171 1.249 -11.626 1.00 0.00 H new ATOM 261 N CYS A 16 -18.598 -1.223 -11.116 1.00 0.00 N ATOM 262 CA CYS A 16 -17.899 -2.455 -10.643 1.00 0.00 C ATOM 263 C CYS A 16 -16.448 -2.225 -11.044 1.00 0.00 C ATOM 264 O CYS A 16 -16.136 -2.162 -12.219 1.00 0.00 O ATOM 265 CB CYS A 16 -18.490 -3.641 -11.347 1.00 0.00 C ATOM 266 SG CYS A 16 -18.406 -5.250 -10.525 1.00 0.00 S ATOM 0 H CYS A 16 -18.572 -1.078 -12.125 1.00 0.00 H new ATOM 0 HA CYS A 16 -17.992 -2.644 -9.574 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -19.539 -3.422 -11.545 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -17.996 -3.735 -12.314 1.00 0.00 H new ATOM 271 N TYR A 17 -15.612 -2.150 -10.052 1.00 0.00 N ATOM 272 CA TYR A 17 -14.154 -1.892 -10.240 1.00 0.00 C ATOM 273 C TYR A 17 -13.224 -2.813 -9.457 1.00 0.00 C ATOM 274 O TYR A 17 -13.613 -3.828 -8.917 1.00 0.00 O ATOM 275 CB TYR A 17 -13.935 -0.378 -9.862 1.00 0.00 C ATOM 276 CG TYR A 17 -14.664 -0.006 -8.540 1.00 0.00 C ATOM 277 CD1 TYR A 17 -16.041 0.124 -8.529 1.00 0.00 C ATOM 278 CD2 TYR A 17 -13.975 0.196 -7.355 1.00 0.00 C ATOM 279 CE1 TYR A 17 -16.715 0.441 -7.376 1.00 0.00 C ATOM 280 CE2 TYR A 17 -14.660 0.518 -6.192 1.00 0.00 C ATOM 281 CZ TYR A 17 -16.036 0.641 -6.199 1.00 0.00 C ATOM 282 OH TYR A 17 -16.751 0.971 -5.066 1.00 0.00 O ATOM 0 H TYR A 17 -15.888 -2.261 -9.077 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.886 -2.109 -11.274 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -12.868 -0.179 -9.758 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -14.300 0.256 -10.670 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -16.596 -0.027 -9.443 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -12.899 0.102 -7.336 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -17.791 0.534 -7.395 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -14.113 0.674 -5.274 1.00 0.00 H new ATOM 0 HH TYR A 17 -16.695 1.937 -4.914 1.00 0.00 H new ATOM 292 N TYR A 18 -11.989 -2.401 -9.431 1.00 0.00 N ATOM 293 CA TYR A 18 -10.926 -3.154 -8.717 1.00 0.00 C ATOM 294 C TYR A 18 -10.636 -2.393 -7.411 1.00 0.00 C ATOM 295 O TYR A 18 -10.052 -1.324 -7.410 1.00 0.00 O ATOM 296 CB TYR A 18 -9.652 -3.221 -9.597 1.00 0.00 C ATOM 297 CG TYR A 18 -9.649 -4.372 -10.635 1.00 0.00 C ATOM 298 CD1 TYR A 18 -9.988 -5.670 -10.288 1.00 0.00 C ATOM 299 CD2 TYR A 18 -9.253 -4.129 -11.940 1.00 0.00 C ATOM 300 CE1 TYR A 18 -9.927 -6.691 -11.223 1.00 0.00 C ATOM 301 CE2 TYR A 18 -9.193 -5.153 -12.872 1.00 0.00 C ATOM 302 CZ TYR A 18 -9.528 -6.447 -12.521 1.00 0.00 C ATOM 303 OH TYR A 18 -9.462 -7.489 -13.431 1.00 0.00 O ATOM 0 H TYR A 18 -11.665 -1.549 -9.889 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.240 -4.176 -8.504 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -9.539 -2.273 -10.124 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -8.783 -3.331 -8.948 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -10.303 -5.888 -9.278 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -8.987 -3.125 -12.236 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.196 -7.695 -10.931 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.881 -4.937 -13.883 1.00 0.00 H new ATOM 0 HH TYR A 18 -9.165 -7.146 -14.300 1.00 0.00 H new ATOM 313 N LYS A 19 -11.077 -2.990 -6.337 1.00 0.00 N ATOM 314 CA LYS A 19 -10.886 -2.394 -4.976 1.00 0.00 C ATOM 315 C LYS A 19 -10.035 -3.423 -4.243 1.00 0.00 C ATOM 316 O LYS A 19 -10.230 -4.617 -4.394 1.00 0.00 O ATOM 317 CB LYS A 19 -12.300 -2.204 -4.405 1.00 0.00 C ATOM 318 CG LYS A 19 -12.462 -1.323 -3.125 1.00 0.00 C ATOM 319 CD LYS A 19 -11.846 -1.885 -1.813 1.00 0.00 C ATOM 320 CE LYS A 19 -12.425 -3.275 -1.471 1.00 0.00 C ATOM 321 NZ LYS A 19 -12.076 -3.631 -0.058 1.00 0.00 N ATOM 0 H LYS A 19 -11.571 -3.882 -6.342 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.388 -1.426 -4.919 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.921 -1.771 -5.189 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.707 -3.191 -4.185 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.014 -0.349 -3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.526 -1.156 -2.958 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.763 -1.956 -1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.042 -1.195 -0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.507 -3.271 -1.599 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.026 -4.024 -2.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.564 -4.510 0.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.048 -3.768 0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.373 -2.863 0.577 1.00 0.00 H new ATOM 335 N CYS A 20 -9.106 -2.940 -3.463 1.00 0.00 N ATOM 336 CA CYS A 20 -8.214 -3.871 -2.712 1.00 0.00 C ATOM 337 C CYS A 20 -9.044 -4.616 -1.687 1.00 0.00 C ATOM 338 O CYS A 20 -9.805 -4.036 -0.934 1.00 0.00 O ATOM 339 CB CYS A 20 -7.121 -3.057 -2.036 1.00 0.00 C ATOM 340 SG CYS A 20 -5.973 -3.922 -0.944 1.00 0.00 S ATOM 0 H CYS A 20 -8.926 -1.947 -3.313 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.750 -4.595 -3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.537 -2.570 -2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.602 -2.268 -1.458 1.00 0.00 H new ATOM 345 N THR A 21 -8.872 -5.901 -1.665 1.00 0.00 N ATOM 346 CA THR A 21 -9.648 -6.729 -0.705 1.00 0.00 C ATOM 347 C THR A 21 -8.963 -6.910 0.620 1.00 0.00 C ATOM 348 O THR A 21 -9.541 -6.657 1.658 1.00 0.00 O ATOM 349 CB THR A 21 -9.896 -8.046 -1.420 1.00 0.00 C ATOM 350 OG1 THR A 21 -10.863 -8.739 -0.650 1.00 0.00 O ATOM 351 CG2 THR A 21 -8.748 -9.016 -1.531 1.00 0.00 C ATOM 0 H THR A 21 -8.230 -6.416 -2.267 1.00 0.00 H new ATOM 0 HA THR A 21 -10.582 -6.236 -0.436 1.00 0.00 H new ATOM 0 HB THR A 21 -10.159 -7.758 -2.438 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.061 -9.601 -1.072 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.076 -9.908 -2.065 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.928 -8.548 -2.075 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.409 -9.295 -0.533 1.00 0.00 H new ATOM 359 N ASN A 22 -7.738 -7.323 0.527 1.00 0.00 N ATOM 360 CA ASN A 22 -6.969 -7.544 1.804 1.00 0.00 C ATOM 361 C ASN A 22 -6.319 -6.292 2.367 1.00 0.00 C ATOM 362 O ASN A 22 -5.758 -6.305 3.444 1.00 0.00 O ATOM 363 CB ASN A 22 -5.858 -8.604 1.605 1.00 0.00 C ATOM 364 CG ASN A 22 -4.761 -8.078 0.689 1.00 0.00 C ATOM 365 OD1 ASN A 22 -4.805 -8.241 -0.511 1.00 0.00 O ATOM 366 ND2 ASN A 22 -3.754 -7.431 1.187 1.00 0.00 N ATOM 0 H ASN A 22 -7.236 -7.516 -0.340 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.719 -7.882 2.519 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.432 -8.875 2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.288 -9.511 1.180 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.023 -7.073 0.572 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.693 -7.280 2.194 1.00 0.00 H new ATOM 373 N ARG A 23 -6.449 -5.259 1.597 1.00 0.00 N ATOM 374 CA ARG A 23 -5.906 -3.904 1.919 1.00 0.00 C ATOM 375 C ARG A 23 -4.342 -3.883 2.014 1.00 0.00 C ATOM 376 O ARG A 23 -3.732 -4.881 2.339 1.00 0.00 O ATOM 377 CB ARG A 23 -6.602 -3.494 3.235 1.00 0.00 C ATOM 378 CG ARG A 23 -7.311 -2.104 3.129 1.00 0.00 C ATOM 379 CD ARG A 23 -6.629 -1.122 4.069 1.00 0.00 C ATOM 380 NE ARG A 23 -6.820 -1.661 5.450 1.00 0.00 N ATOM 381 CZ ARG A 23 -7.331 -0.905 6.368 1.00 0.00 C ATOM 382 NH1 ARG A 23 -6.500 -0.195 7.065 1.00 0.00 N ATOM 383 NH2 ARG A 23 -8.619 -0.907 6.523 1.00 0.00 N ATOM 0 H ARG A 23 -6.938 -5.296 0.703 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.116 -3.189 1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.336 -4.253 3.506 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.865 -3.462 4.038 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.265 -1.736 2.104 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.366 -2.200 3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.569 -1.028 3.831 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.066 -0.128 3.976 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.549 -2.620 5.668 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.499 -0.250 6.876 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.847 0.419 7.802 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.203 -1.495 5.929 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.047 -0.320 7.239 1.00 0.00 H new ATOM 397 N PRO A 24 -3.718 -2.756 1.724 1.00 0.00 N ATOM 398 CA PRO A 24 -2.251 -2.554 1.951 1.00 0.00 C ATOM 399 C PRO A 24 -1.738 -2.802 3.388 1.00 0.00 C ATOM 400 O PRO A 24 -1.416 -1.878 4.114 1.00 0.00 O ATOM 401 CB PRO A 24 -1.998 -1.116 1.466 1.00 0.00 C ATOM 402 CG PRO A 24 -3.376 -0.434 1.639 1.00 0.00 C ATOM 403 CD PRO A 24 -4.333 -1.527 1.142 1.00 0.00 C ATOM 0 HA PRO A 24 -1.682 -3.307 1.406 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.227 -0.622 2.058 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.666 -1.094 0.428 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.570 -0.162 2.677 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -3.457 0.479 1.049 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.352 -1.372 1.497 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -4.378 -1.568 0.054 1.00 0.00 H new ATOM 411 N TYR A 25 -1.687 -4.058 3.725 1.00 0.00 N ATOM 412 CA TYR A 25 -1.217 -4.508 5.063 1.00 0.00 C ATOM 413 C TYR A 25 0.112 -5.249 4.817 1.00 0.00 C ATOM 414 O TYR A 25 1.114 -4.762 5.301 1.00 0.00 O ATOM 415 CB TYR A 25 -2.303 -5.434 5.644 1.00 0.00 C ATOM 416 CG TYR A 25 -2.099 -5.701 7.145 1.00 0.00 C ATOM 417 CD1 TYR A 25 -2.139 -4.662 8.057 1.00 0.00 C ATOM 418 CD2 TYR A 25 -1.887 -6.986 7.611 1.00 0.00 C ATOM 419 CE1 TYR A 25 -1.973 -4.908 9.405 1.00 0.00 C ATOM 420 CE2 TYR A 25 -1.722 -7.228 8.962 1.00 0.00 C ATOM 421 CZ TYR A 25 -1.765 -6.187 9.867 1.00 0.00 C ATOM 422 OH TYR A 25 -1.613 -6.402 11.220 1.00 0.00 O ATOM 423 OXT TYR A 25 0.098 -6.270 4.149 1.00 0.00 O ATOM 0 H TYR A 25 -1.962 -4.819 3.104 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.052 -3.697 5.773 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.283 -4.984 5.487 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.297 -6.381 5.104 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.301 -3.651 7.712 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.850 -7.809 6.912 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.007 -4.087 10.105 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.559 -8.237 9.311 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.475 -7.358 11.386 1.00 0.00 H new TER 433 TYR A 25