USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.349 X(o=-0.35,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0189) USER MOD Single : A 21 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0187) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.63! C(o=-2.6!,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.42! C(o=-2.4!,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 5 -7.956 14.665 -9.623 1.00 0.00 N ATOM 53 CA VAL A 5 -7.915 13.306 -10.151 1.00 0.00 C ATOM 54 C VAL A 5 -6.866 12.467 -9.429 1.00 0.00 C ATOM 55 O VAL A 5 -7.001 11.249 -9.316 1.00 0.00 O ATOM 56 CB VAL A 5 -7.611 13.300 -11.661 1.00 0.00 C ATOM 57 CG1 VAL A 5 -6.271 13.964 -11.939 1.00 0.00 C ATOM 58 CG2 VAL A 5 -7.634 11.879 -12.203 1.00 0.00 C ATOM 0 HA VAL A 5 -8.901 12.872 -9.984 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.385 13.872 -12.172 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.074 13.950 -13.011 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.296 14.996 -11.588 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.482 13.423 -11.418 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.417 11.893 -13.271 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.882 11.281 -11.688 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.619 11.443 -12.039 1.00 0.00 H new ATOM 68 N PHE A 6 -5.821 13.128 -8.942 1.00 0.00 N ATOM 69 CA PHE A 6 -4.748 12.443 -8.231 1.00 0.00 C ATOM 70 C PHE A 6 -5.301 11.633 -7.062 1.00 0.00 C ATOM 71 O PHE A 6 -4.674 10.678 -6.601 1.00 0.00 O ATOM 72 CB PHE A 6 -3.718 13.454 -7.723 1.00 0.00 C ATOM 73 CG PHE A 6 -2.664 12.845 -6.842 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.316 11.511 -6.977 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.022 13.607 -5.879 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.347 10.948 -6.168 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.052 13.050 -5.068 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.714 11.718 -5.212 1.00 0.00 C ATOM 0 H PHE A 6 -5.694 14.137 -9.027 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.263 11.759 -8.927 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.236 13.930 -8.577 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.233 14.239 -7.170 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.807 10.904 -7.723 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.283 14.648 -5.761 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.085 9.907 -6.283 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.558 13.655 -4.322 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.043 11.280 -4.579 1.00 0.00 H new ATOM 88 N THR A 7 -6.480 12.020 -6.586 1.00 0.00 N ATOM 89 CA THR A 7 -7.117 11.332 -5.470 1.00 0.00 C ATOM 90 C THR A 7 -7.252 9.840 -5.749 1.00 0.00 C ATOM 91 O THR A 7 -7.058 9.012 -4.858 1.00 0.00 O ATOM 92 CB THR A 7 -8.512 11.915 -5.173 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.384 13.162 -4.481 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.336 10.948 -4.338 1.00 0.00 C ATOM 0 H THR A 7 -7.013 12.807 -6.956 1.00 0.00 H new ATOM 0 HA THR A 7 -6.476 11.480 -4.601 1.00 0.00 H new ATOM 0 HB THR A 7 -9.024 12.077 -6.122 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.275 13.527 -4.297 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.317 11.381 -4.141 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.456 10.010 -4.880 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.827 10.758 -3.393 1.00 0.00 H new ATOM 102 N ASP A 8 -7.583 9.502 -6.990 1.00 0.00 N ATOM 103 CA ASP A 8 -7.742 8.108 -7.387 1.00 0.00 C ATOM 104 C ASP A 8 -6.402 7.379 -7.359 1.00 0.00 C ATOM 105 O ASP A 8 -6.304 6.260 -6.858 1.00 0.00 O ATOM 106 CB ASP A 8 -8.355 8.020 -8.786 1.00 0.00 C ATOM 107 CG ASP A 8 -9.305 9.166 -9.074 1.00 0.00 C ATOM 108 OD1 ASP A 8 -10.351 9.254 -8.398 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.002 9.974 -9.977 1.00 0.00 O ATOM 0 H ASP A 8 -7.747 10.175 -7.739 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.412 7.627 -6.674 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.558 8.017 -9.529 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.889 7.075 -8.887 1.00 0.00 H new ATOM 114 N ASN A 9 -5.373 8.022 -7.900 1.00 0.00 N ATOM 115 CA ASN A 9 -4.039 7.434 -7.938 1.00 0.00 C ATOM 116 C ASN A 9 -3.452 7.325 -6.534 1.00 0.00 C ATOM 117 O ASN A 9 -2.794 6.339 -6.200 1.00 0.00 O ATOM 118 CB ASN A 9 -3.115 8.271 -8.826 1.00 0.00 C ATOM 119 CG ASN A 9 -3.102 7.790 -10.264 1.00 0.00 C ATOM 120 OD1 ASN A 9 -2.053 7.744 -10.906 1.00 0.00 O ATOM 121 ND2 ASN A 9 -4.273 7.428 -10.776 1.00 0.00 N ATOM 0 H ASN A 9 -5.437 8.950 -8.318 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.123 6.431 -8.356 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.434 9.313 -8.797 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.102 8.237 -8.425 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.328 7.095 -11.739 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -5.117 7.483 -10.206 1.00 0.00 H new ATOM 128 N TYR A 10 -3.695 8.343 -5.717 1.00 0.00 N ATOM 129 CA TYR A 10 -3.190 8.363 -4.349 1.00 0.00 C ATOM 130 C TYR A 10 -3.893 7.314 -3.493 1.00 0.00 C ATOM 131 O TYR A 10 -3.251 6.559 -2.762 1.00 0.00 O ATOM 132 CB TYR A 10 -3.380 9.750 -3.733 1.00 0.00 C ATOM 133 CG TYR A 10 -3.682 9.719 -2.252 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.798 9.131 -1.355 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.851 10.275 -1.749 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.070 9.099 -0.001 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.131 10.249 -0.397 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.237 9.660 0.473 1.00 0.00 C ATOM 139 OH TYR A 10 -4.512 9.631 1.821 1.00 0.00 O ATOM 0 H TYR A 10 -4.239 9.166 -5.978 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.126 8.128 -4.379 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.478 10.339 -3.899 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.193 10.260 -4.250 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.883 8.692 -1.723 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.554 10.736 -2.427 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.373 8.637 0.682 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.044 10.687 -0.023 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.372 10.069 1.989 1.00 0.00 H new ATOM 149 N THR A 11 -5.218 7.271 -3.590 1.00 0.00 N ATOM 150 CA THR A 11 -6.010 6.316 -2.826 1.00 0.00 C ATOM 151 C THR A 11 -5.675 4.883 -3.223 1.00 0.00 C ATOM 152 O THR A 11 -5.516 4.013 -2.366 1.00 0.00 O ATOM 153 CB THR A 11 -7.519 6.552 -3.023 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.230 6.206 -1.829 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.047 5.731 -4.190 1.00 0.00 C ATOM 0 H THR A 11 -5.765 7.887 -4.191 1.00 0.00 H new ATOM 0 HA THR A 11 -5.761 6.467 -1.776 1.00 0.00 H new ATOM 0 HB THR A 11 -7.673 7.608 -3.243 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.188 6.361 -1.963 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.115 5.914 -4.310 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.525 6.018 -5.103 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.880 4.672 -3.995 1.00 0.00 H new ATOM 163 N ARG A 12 -5.570 4.643 -4.526 1.00 0.00 N ATOM 164 CA ARG A 12 -5.254 3.314 -5.035 1.00 0.00 C ATOM 165 C ARG A 12 -3.790 2.968 -4.782 1.00 0.00 C ATOM 166 O ARG A 12 -3.455 1.823 -4.478 1.00 0.00 O ATOM 167 CB ARG A 12 -5.556 3.234 -6.533 1.00 0.00 C ATOM 168 CG ARG A 12 -4.717 4.181 -7.375 1.00 0.00 C ATOM 169 CD ARG A 12 -3.427 3.522 -7.836 1.00 0.00 C ATOM 170 NE ARG A 12 -3.647 2.615 -8.960 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.663 2.047 -9.649 1.00 0.00 C ATOM 172 NH1 ARG A 12 -1.400 2.292 -9.332 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.943 1.233 -10.659 1.00 0.00 N ATOM 0 H ARG A 12 -5.699 5.352 -5.248 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.876 2.592 -4.506 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.389 2.213 -6.875 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.611 3.455 -6.695 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.292 4.504 -8.243 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.484 5.075 -6.796 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.711 4.291 -8.125 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.985 2.970 -7.006 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.608 2.406 -9.231 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.181 2.918 -8.557 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.647 1.854 -9.863 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.914 1.043 -10.907 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.187 0.797 -11.188 1.00 0.00 H new ATOM 187 N LEU A 13 -2.921 3.965 -4.909 1.00 0.00 N ATOM 188 CA LEU A 13 -1.492 3.767 -4.694 1.00 0.00 C ATOM 189 C LEU A 13 -1.209 3.364 -3.251 1.00 0.00 C ATOM 190 O LEU A 13 -0.276 2.608 -2.978 1.00 0.00 O ATOM 191 CB LEU A 13 -0.722 5.043 -5.039 1.00 0.00 C ATOM 192 CG LEU A 13 0.769 5.040 -4.702 1.00 0.00 C ATOM 193 CD1 LEU A 13 0.977 5.131 -3.198 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.439 3.792 -5.260 1.00 0.00 C ATOM 0 H LEU A 13 -3.181 4.919 -5.160 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.160 2.961 -5.349 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.832 5.232 -6.107 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.190 5.878 -4.517 1.00 0.00 H new ATOM 0 HG LEU A 13 1.228 5.913 -5.165 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.044 5.128 -2.977 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.532 6.053 -2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.504 4.277 -2.713 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.500 3.806 -5.011 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.976 2.906 -4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.321 3.769 -6.343 1.00 0.00 H new ATOM 206 N ARG A 14 -2.022 3.872 -2.330 1.00 0.00 N ATOM 207 CA ARG A 14 -1.860 3.563 -0.914 1.00 0.00 C ATOM 208 C ARG A 14 -1.928 2.058 -0.674 1.00 0.00 C ATOM 209 O ARG A 14 -1.330 1.541 0.270 1.00 0.00 O ATOM 210 CB ARG A 14 -2.936 4.271 -0.089 1.00 0.00 C ATOM 211 CG ARG A 14 -4.201 3.449 0.095 1.00 0.00 C ATOM 212 CD ARG A 14 -5.397 4.331 0.416 1.00 0.00 C ATOM 213 NE ARG A 14 -6.648 3.577 0.419 1.00 0.00 N ATOM 214 CZ ARG A 14 -7.014 2.765 1.405 1.00 0.00 C ATOM 215 NH1 ARG A 14 -6.228 2.603 2.461 1.00 0.00 N ATOM 216 NH2 ARG A 14 -8.168 2.114 1.336 1.00 0.00 N ATOM 0 H ARG A 14 -2.799 4.499 -2.539 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.879 3.919 -0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.527 4.517 0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.192 5.213 -0.574 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.401 2.879 -0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.054 2.727 0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.252 4.797 1.391 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.461 5.136 -0.316 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.275 3.679 -0.379 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.340 3.102 2.517 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.511 1.979 3.217 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.775 2.237 0.526 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.448 1.491 2.093 1.00 0.00 H new ATOM 286 N ALA A 18 0.949 -1.925 0.935 1.00 0.00 N ATOM 287 CA ALA A 18 0.786 -3.197 1.627 1.00 0.00 C ATOM 288 C ALA A 18 1.914 -4.162 1.278 1.00 0.00 C ATOM 289 O ALA A 18 2.376 -4.926 2.125 1.00 0.00 O ATOM 290 CB ALA A 18 -0.563 -3.814 1.286 1.00 0.00 C ATOM 0 HA ALA A 18 0.826 -3.006 2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.672 -4.764 1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.361 -3.137 1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.624 -3.983 0.211 1.00 0.00 H new ATOM 296 N VAL A 19 2.353 -4.122 0.023 1.00 0.00 N ATOM 297 CA VAL A 19 3.428 -4.992 -0.438 1.00 0.00 C ATOM 298 C VAL A 19 4.709 -4.751 0.353 1.00 0.00 C ATOM 299 O VAL A 19 5.357 -5.693 0.809 1.00 0.00 O ATOM 300 CB VAL A 19 3.716 -4.782 -1.936 1.00 0.00 C ATOM 301 CG1 VAL A 19 5.183 -5.046 -2.240 1.00 0.00 C ATOM 302 CG2 VAL A 19 2.819 -5.674 -2.781 1.00 0.00 C ATOM 0 H VAL A 19 1.981 -3.497 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 19 3.095 -6.018 -0.279 1.00 0.00 H new ATOM 0 HB VAL A 19 3.499 -3.744 -2.188 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.368 -4.893 -3.303 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.803 -4.361 -1.662 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.431 -6.073 -1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.036 -5.513 -3.837 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.002 -6.718 -2.528 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.775 -5.431 -2.584 1.00 0.00 H new ATOM 312 N LYS A 20 5.068 -3.482 0.514 1.00 0.00 N ATOM 313 CA LYS A 20 6.271 -3.114 1.252 1.00 0.00 C ATOM 314 C LYS A 20 6.266 -3.737 2.644 1.00 0.00 C ATOM 315 O LYS A 20 7.319 -4.059 3.195 1.00 0.00 O ATOM 316 CB LYS A 20 6.380 -1.592 1.363 1.00 0.00 C ATOM 317 CG LYS A 20 5.700 -1.022 2.596 1.00 0.00 C ATOM 318 CD LYS A 20 5.184 0.386 2.347 1.00 0.00 C ATOM 319 CE LYS A 20 6.292 1.418 2.483 1.00 0.00 C ATOM 320 NZ LYS A 20 6.623 1.693 3.909 1.00 0.00 N ATOM 0 H LYS A 20 4.543 -2.690 0.143 1.00 0.00 H new ATOM 0 HA LYS A 20 7.134 -3.495 0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.433 -1.312 1.377 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.941 -1.139 0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.872 -1.668 2.887 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.404 -1.011 3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.751 0.445 1.348 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.386 0.612 3.054 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.183 1.064 1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.987 2.344 1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.322 2.462 3.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.760 1.974 4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.018 0.836 4.345 1.00 0.00 H new ATOM 334 N LYS A 21 5.075 -3.907 3.208 1.00 0.00 N ATOM 335 CA LYS A 21 4.932 -4.494 4.534 1.00 0.00 C ATOM 336 C LYS A 21 5.408 -5.943 4.542 1.00 0.00 C ATOM 337 O LYS A 21 6.245 -6.328 5.359 1.00 0.00 O ATOM 338 CB LYS A 21 3.474 -4.423 4.992 1.00 0.00 C ATOM 339 CG LYS A 21 3.293 -4.650 6.483 1.00 0.00 C ATOM 340 CD LYS A 21 3.123 -6.125 6.806 1.00 0.00 C ATOM 341 CE LYS A 21 1.716 -6.607 6.489 1.00 0.00 C ATOM 342 NZ LYS A 21 0.734 -6.169 7.520 1.00 0.00 N ATOM 0 H LYS A 21 4.194 -3.646 2.766 1.00 0.00 H new ATOM 0 HA LYS A 21 5.552 -3.922 5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.067 -3.447 4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.894 -5.167 4.447 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.156 -4.256 7.019 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.421 -4.097 6.833 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.846 -6.709 6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.338 -6.294 7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.413 -6.226 5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.711 -7.695 6.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.187 -6.614 7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.071 -6.452 8.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.632 -5.135 7.485 1.00 0.00 H new ATOM 356 N TYR A 22 4.872 -6.742 3.626 1.00 0.00 N ATOM 357 CA TYR A 22 5.241 -8.149 3.528 1.00 0.00 C ATOM 358 C TYR A 22 6.643 -8.305 2.947 1.00 0.00 C ATOM 359 O TYR A 22 7.481 -9.020 3.498 1.00 0.00 O ATOM 360 CB TYR A 22 4.231 -8.904 2.663 1.00 0.00 C ATOM 361 CG TYR A 22 4.629 -8.994 1.207 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.760 -9.702 0.818 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.875 -8.371 0.220 1.00 0.00 C ATOM 364 CE1 TYR A 22 6.128 -9.786 -0.511 1.00 0.00 C ATOM 365 CE2 TYR A 22 4.235 -8.451 -1.111 1.00 0.00 C ATOM 366 CZ TYR A 22 5.362 -9.160 -1.472 1.00 0.00 C ATOM 367 OH TYR A 22 5.725 -9.241 -2.797 1.00 0.00 O ATOM 0 H TYR A 22 4.180 -6.439 2.940 1.00 0.00 H new ATOM 0 HA TYR A 22 5.235 -8.571 4.533 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.107 -9.911 3.060 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.262 -8.411 2.736 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.361 -10.195 1.567 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.992 -7.815 0.498 1.00 0.00 H new ATOM 0 HE1 TYR A 22 7.011 -10.339 -0.796 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.637 -7.961 -1.865 1.00 0.00 H new ATOM 0 HH TYR A 22 5.079 -8.747 -3.344 1.00 0.00 H new ATOM 377 N LEU A 23 6.891 -7.631 1.830 1.00 0.00 N ATOM 378 CA LEU A 23 8.192 -7.692 1.172 1.00 0.00 C ATOM 379 C LEU A 23 9.313 -7.351 2.149 1.00 0.00 C ATOM 380 O LEU A 23 10.415 -7.890 2.056 1.00 0.00 O ATOM 381 CB LEU A 23 8.229 -6.733 -0.020 1.00 0.00 C ATOM 382 CG LEU A 23 9.428 -5.787 -0.083 1.00 0.00 C ATOM 383 CD1 LEU A 23 9.490 -5.094 -1.435 1.00 0.00 C ATOM 384 CD2 LEU A 23 9.361 -4.764 1.041 1.00 0.00 C ATOM 0 H LEU A 23 6.209 -7.036 1.360 1.00 0.00 H new ATOM 0 HA LEU A 23 8.343 -8.711 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.209 -7.323 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.319 -6.133 -0.007 1.00 0.00 H new ATOM 0 HG LEU A 23 10.337 -6.375 0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.350 -4.425 -1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.587 -5.841 -2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.577 -4.519 -1.591 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.223 -4.099 0.980 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.445 -4.180 0.948 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.367 -5.278 2.002 1.00 0.00 H new ATOM 396 N ASN A 24 9.022 -6.454 3.085 1.00 0.00 N ATOM 397 CA ASN A 24 10.005 -6.042 4.080 1.00 0.00 C ATOM 398 C ASN A 24 10.282 -7.169 5.070 1.00 0.00 C ATOM 399 O ASN A 24 11.399 -7.312 5.568 1.00 0.00 O ATOM 400 CB ASN A 24 9.515 -4.800 4.828 1.00 0.00 C ATOM 401 CG ASN A 24 9.910 -3.513 4.132 1.00 0.00 C ATOM 402 OD1 ASN A 24 9.082 -2.622 3.933 1.00 0.00 O ATOM 403 ND2 ASN A 24 11.179 -3.408 3.756 1.00 0.00 N ATOM 0 H ASN A 24 8.114 -5.999 3.175 1.00 0.00 H new ATOM 0 HA ASN A 24 10.933 -5.803 3.560 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.430 -4.841 4.922 1.00 0.00 H new ATOM 0 HB3 ASN A 24 9.923 -4.803 5.839 1.00 0.00 H new ATOM 0 HD21 ASN A 24 11.502 -2.565 3.282 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.831 -4.171 3.941 1.00 0.00 H new ATOM 410 N SER A 25 9.257 -7.968 5.351 1.00 0.00 N ATOM 411 CA SER A 25 9.389 -9.081 6.284 1.00 0.00 C ATOM 412 C SER A 25 10.106 -10.258 5.628 1.00 0.00 C ATOM 413 O SER A 25 10.841 -10.995 6.285 1.00 0.00 O ATOM 414 CB SER A 25 8.011 -9.523 6.782 1.00 0.00 C ATOM 415 OG SER A 25 8.109 -10.188 8.029 1.00 0.00 O ATOM 0 H SER A 25 8.327 -7.865 4.946 1.00 0.00 H new ATOM 0 HA SER A 25 9.983 -8.743 7.133 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.360 -8.654 6.880 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.551 -10.185 6.048 1.00 0.00 H new ATOM 0 HG SER A 25 7.215 -10.459 8.326 1.00 0.00 H new ATOM 421 N ILE A 26 9.886 -10.426 4.328 1.00 0.00 N ATOM 422 CA ILE A 26 10.512 -11.512 3.583 1.00 0.00 C ATOM 423 C ILE A 26 11.695 -11.006 2.765 1.00 0.00 C ATOM 424 O ILE A 26 12.811 -11.513 2.889 1.00 0.00 O ATOM 425 CB ILE A 26 9.507 -12.199 2.640 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.228 -12.760 1.412 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.419 -11.221 2.222 1.00 0.00 C ATOM 428 CD1 ILE A 26 10.264 -11.801 0.243 1.00 0.00 C ATOM 0 H ILE A 26 9.280 -9.825 3.770 1.00 0.00 H new ATOM 0 HA ILE A 26 10.864 -12.237 4.317 1.00 0.00 H new ATOM 0 HB ILE A 26 9.039 -13.027 3.172 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.249 -13.022 1.688 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.736 -13.681 1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.716 -11.721 1.556 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.890 -10.865 3.106 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.870 -10.375 1.704 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.790 -12.264 -0.592 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.245 -11.558 -0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.783 -10.888 0.537 1.00 0.00 H new ATOM 440 N LEU A 27 11.446 -10.003 1.931 1.00 0.00 N ATOM 441 CA LEU A 27 12.491 -9.426 1.093 1.00 0.00 C ATOM 442 C LEU A 27 13.569 -8.764 1.946 1.00 0.00 C ATOM 443 O LEU A 27 14.727 -8.673 1.541 1.00 0.00 O ATOM 444 CB LEU A 27 11.891 -8.405 0.126 1.00 0.00 C ATOM 445 CG LEU A 27 12.548 -8.320 -1.253 1.00 0.00 C ATOM 446 CD1 LEU A 27 12.826 -9.712 -1.798 1.00 0.00 C ATOM 447 CD2 LEU A 27 11.669 -7.533 -2.214 1.00 0.00 C ATOM 0 H LEU A 27 10.529 -9.572 1.817 1.00 0.00 H new ATOM 0 HA LEU A 27 12.950 -10.232 0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.835 -8.640 -0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.941 -7.421 0.591 1.00 0.00 H new ATOM 0 HG LEU A 27 13.499 -7.797 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 27 13.293 -9.632 -2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 27 13.495 -10.241 -1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.889 -10.262 -1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.152 -7.482 -3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.703 -8.028 -2.312 1.00 0.00 H new ATOM 0 HD23 LEU A 27 11.522 -6.524 -1.829 1.00 0.00 H new ATOM 459 N ASN A 28 13.179 -8.304 3.131 1.00 0.00 N ATOM 460 CA ASN A 28 14.112 -7.651 4.042 1.00 0.00 C ATOM 461 C ASN A 28 14.092 -8.321 5.412 1.00 0.00 C ATOM 462 O ASN A 28 14.683 -7.820 6.369 1.00 0.00 O ATOM 463 CB ASN A 28 13.767 -6.167 4.182 1.00 0.00 C ATOM 464 CG ASN A 28 14.496 -5.511 5.338 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.607 -5.005 5.179 1.00 0.00 O ATOM 466 ND2 ASN A 28 13.872 -5.516 6.511 1.00 0.00 N ATOM 0 H ASN A 28 12.224 -8.371 3.482 1.00 0.00 H new ATOM 0 HA ASN A 28 15.115 -7.746 3.625 1.00 0.00 H new ATOM 0 HB2 ASN A 28 14.019 -5.649 3.256 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.692 -6.059 4.325 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.313 -5.089 7.325 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.952 -5.947 6.597 1.00 0.00 H new ATOM 473 N GLY A 29 13.409 -9.458 5.500 1.00 0.00 N ATOM 474 CA GLY A 29 13.325 -10.179 6.757 1.00 0.00 C ATOM 475 C GLY A 29 13.274 -11.681 6.561 1.00 0.00 C ATOM 476 O GLY A 29 14.285 -12.307 6.240 1.00 0.00 O ATOM 0 H GLY A 29 12.912 -9.893 4.723 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.186 -9.925 7.376 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.436 -9.856 7.299 1.00 0.00 H new