USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 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 Set 1.1: A 24 ASN :FLIP amide:sc= -0.218 F(o=-4.1,f=-1.9) USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -1.67! C(o=-3.7!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0.173 X(o=0.17,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+ 160:sc= -0.0434 (180deg=-0.313) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 5 -7.173 14.673 -9.329 1.00 0.00 N ATOM 53 CA VAL A 5 -6.851 13.419 -9.999 1.00 0.00 C ATOM 54 C VAL A 5 -5.925 12.561 -9.145 1.00 0.00 C ATOM 55 O VAL A 5 -6.002 11.332 -9.168 1.00 0.00 O ATOM 56 CB VAL A 5 -6.186 13.668 -11.366 1.00 0.00 C ATOM 57 CG1 VAL A 5 -4.924 14.501 -11.202 1.00 0.00 C ATOM 58 CG2 VAL A 5 -5.878 12.348 -12.057 1.00 0.00 C ATOM 0 HA VAL A 5 -7.792 12.891 -10.151 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.882 14.226 -11.993 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.468 14.667 -12.178 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.178 15.461 -10.752 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.221 13.973 -10.558 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.409 12.543 -13.021 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.201 11.761 -11.436 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.803 11.793 -12.210 1.00 0.00 H new ATOM 68 N PHE A 6 -5.049 13.216 -8.391 1.00 0.00 N ATOM 69 CA PHE A 6 -4.107 12.514 -7.528 1.00 0.00 C ATOM 70 C PHE A 6 -4.838 11.569 -6.578 1.00 0.00 C ATOM 71 O PHE A 6 -4.262 10.602 -6.079 1.00 0.00 O ATOM 72 CB PHE A 6 -3.272 13.515 -6.726 1.00 0.00 C ATOM 73 CG PHE A 6 -2.380 12.869 -5.704 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.930 11.571 -5.880 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.993 13.561 -4.568 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.108 10.974 -4.942 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.171 12.970 -3.627 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.730 11.674 -3.813 1.00 0.00 C ATOM 0 H PHE A 6 -4.972 14.233 -8.360 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.445 11.924 -8.161 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.660 14.099 -7.414 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.941 14.213 -6.223 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.225 11.019 -6.760 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.337 14.573 -4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.762 9.962 -5.092 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.874 13.521 -2.747 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.091 11.209 -3.077 1.00 0.00 H new ATOM 88 N THR A 7 -6.113 11.856 -6.333 1.00 0.00 N ATOM 89 CA THR A 7 -6.924 11.035 -5.443 1.00 0.00 C ATOM 90 C THR A 7 -6.906 9.573 -5.875 1.00 0.00 C ATOM 91 O THR A 7 -6.853 8.670 -5.040 1.00 0.00 O ATOM 92 CB THR A 7 -8.383 11.527 -5.399 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.484 12.688 -4.566 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.306 10.438 -4.873 1.00 0.00 C ATOM 0 H THR A 7 -6.606 12.651 -6.739 1.00 0.00 H new ATOM 0 HA THR A 7 -6.488 11.123 -4.448 1.00 0.00 H new ATOM 0 HB THR A 7 -8.688 11.781 -6.414 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.414 12.995 -4.545 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.331 10.809 -4.851 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.249 9.567 -5.525 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.000 10.157 -3.865 1.00 0.00 H new ATOM 102 N ASP A 8 -6.949 9.347 -7.183 1.00 0.00 N ATOM 103 CA ASP A 8 -6.936 7.994 -7.726 1.00 0.00 C ATOM 104 C ASP A 8 -5.589 7.321 -7.476 1.00 0.00 C ATOM 105 O ASP A 8 -5.530 6.165 -7.062 1.00 0.00 O ATOM 106 CB ASP A 8 -7.236 8.020 -9.226 1.00 0.00 C ATOM 107 CG ASP A 8 -6.565 6.883 -9.971 1.00 0.00 C ATOM 108 OD1 ASP A 8 -7.082 5.748 -9.911 1.00 0.00 O ATOM 109 OD2 ASP A 8 -5.521 7.128 -10.612 1.00 0.00 O ATOM 0 H ASP A 8 -6.993 10.084 -7.887 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.710 7.418 -7.219 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.314 7.964 -9.379 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.903 8.970 -9.644 1.00 0.00 H new ATOM 114 N ASN A 9 -4.511 8.054 -7.733 1.00 0.00 N ATOM 115 CA ASN A 9 -3.165 7.528 -7.537 1.00 0.00 C ATOM 116 C ASN A 9 -2.876 7.311 -6.055 1.00 0.00 C ATOM 117 O ASN A 9 -2.243 6.326 -5.673 1.00 0.00 O ATOM 118 CB ASN A 9 -2.130 8.483 -8.135 1.00 0.00 C ATOM 119 CG ASN A 9 -1.795 8.144 -9.575 1.00 0.00 C ATOM 120 OD1 ASN A 9 -0.626 7.998 -9.935 1.00 0.00 O ATOM 121 ND2 ASN A 9 -2.822 8.016 -10.407 1.00 0.00 N ATOM 0 H ASN A 9 -4.543 9.014 -8.077 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.100 6.566 -8.046 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.509 9.504 -8.084 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.220 8.450 -7.536 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.659 7.788 -11.388 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.774 8.146 -10.065 1.00 0.00 H new ATOM 128 N TYR A 10 -3.344 8.236 -5.225 1.00 0.00 N ATOM 129 CA TYR A 10 -3.135 8.148 -3.785 1.00 0.00 C ATOM 130 C TYR A 10 -3.918 6.980 -3.191 1.00 0.00 C ATOM 131 O TYR A 10 -3.386 6.196 -2.404 1.00 0.00 O ATOM 132 CB TYR A 10 -3.551 9.453 -3.106 1.00 0.00 C ATOM 133 CG TYR A 10 -4.157 9.257 -1.735 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.387 8.797 -0.673 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.499 9.529 -1.500 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.935 8.615 0.582 1.00 0.00 C ATOM 137 CE2 TYR A 10 -6.056 9.352 -0.248 1.00 0.00 C ATOM 138 CZ TYR A 10 -5.270 8.894 0.789 1.00 0.00 C ATOM 139 OH TYR A 10 -5.821 8.715 2.037 1.00 0.00 O ATOM 0 H TYR A 10 -3.871 9.056 -5.525 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.073 7.978 -3.608 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.679 10.101 -3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.270 9.970 -3.741 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.341 8.578 -0.832 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.118 9.885 -2.310 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.322 8.257 1.396 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.101 9.571 -0.082 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.770 8.958 2.013 1.00 0.00 H new ATOM 149 N THR A 11 -5.186 6.871 -3.575 1.00 0.00 N ATOM 150 CA THR A 11 -6.044 5.801 -3.082 1.00 0.00 C ATOM 151 C THR A 11 -5.542 4.437 -3.543 1.00 0.00 C ATOM 152 O THR A 11 -5.496 3.486 -2.763 1.00 0.00 O ATOM 153 CB THR A 11 -7.499 5.986 -3.553 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.402 5.480 -2.563 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.735 5.270 -4.875 1.00 0.00 C ATOM 0 H THR A 11 -5.641 7.511 -4.226 1.00 0.00 H new ATOM 0 HA THR A 11 -6.013 5.847 -1.993 1.00 0.00 H new ATOM 0 HB THR A 11 -7.678 7.051 -3.698 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.325 5.603 -2.869 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.769 5.415 -5.188 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.066 5.677 -5.634 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.539 4.205 -4.752 1.00 0.00 H new ATOM 163 N ARG A 12 -5.166 4.349 -4.815 1.00 0.00 N ATOM 164 CA ARG A 12 -4.668 3.100 -5.380 1.00 0.00 C ATOM 165 C ARG A 12 -3.262 2.796 -4.870 1.00 0.00 C ATOM 166 O ARG A 12 -2.935 1.648 -4.568 1.00 0.00 O ATOM 167 CB ARG A 12 -4.663 3.173 -6.908 1.00 0.00 C ATOM 168 CG ARG A 12 -3.737 4.242 -7.464 1.00 0.00 C ATOM 169 CD ARG A 12 -2.342 3.692 -7.720 1.00 0.00 C ATOM 170 NE ARG A 12 -2.254 3.000 -9.003 1.00 0.00 N ATOM 171 CZ ARG A 12 -1.117 2.820 -9.665 1.00 0.00 C ATOM 172 NH1 ARG A 12 0.023 3.279 -9.167 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.117 2.180 -10.827 1.00 0.00 N ATOM 0 H ARG A 12 -5.197 5.127 -5.474 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.333 2.296 -5.064 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.367 2.204 -7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.677 3.366 -7.257 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.150 4.636 -8.393 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.678 5.075 -6.763 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.621 4.509 -7.698 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.070 3.005 -6.918 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.113 2.635 -9.413 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.028 3.771 -8.274 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.895 3.140 -9.677 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.992 1.825 -11.214 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.242 2.043 -11.334 1.00 0.00 H new ATOM 187 N LEU A 13 -2.435 3.831 -4.778 1.00 0.00 N ATOM 188 CA LEU A 13 -1.064 3.675 -4.305 1.00 0.00 C ATOM 189 C LEU A 13 -1.038 3.206 -2.854 1.00 0.00 C ATOM 190 O LEU A 13 -0.156 2.448 -2.452 1.00 0.00 O ATOM 191 CB LEU A 13 -0.304 4.996 -4.440 1.00 0.00 C ATOM 192 CG LEU A 13 1.130 5.002 -3.908 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.136 5.117 -2.392 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.870 3.749 -4.353 1.00 0.00 C ATOM 0 H LEU A 13 -2.690 4.787 -5.025 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.577 2.918 -4.920 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.281 5.273 -5.494 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.867 5.771 -3.919 1.00 0.00 H new ATOM 0 HG LEU A 13 1.646 5.869 -4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.165 5.120 -2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.645 6.044 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.603 4.270 -1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.888 3.771 -3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.355 2.867 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.897 3.710 -5.442 1.00 0.00 H new ATOM 206 N ARG A 14 -2.013 3.660 -2.074 1.00 0.00 N ATOM 207 CA ARG A 14 -2.103 3.287 -0.667 1.00 0.00 C ATOM 208 C ARG A 14 -2.183 1.771 -0.512 1.00 0.00 C ATOM 209 O ARG A 14 -1.708 1.211 0.476 1.00 0.00 O ATOM 210 CB ARG A 14 -3.324 3.942 -0.020 1.00 0.00 C ATOM 211 CG ARG A 14 -3.029 5.295 0.607 1.00 0.00 C ATOM 212 CD ARG A 14 -3.936 5.567 1.797 1.00 0.00 C ATOM 213 NE ARG A 14 -3.886 4.489 2.781 1.00 0.00 N ATOM 214 CZ ARG A 14 -4.865 4.233 3.642 1.00 0.00 C ATOM 215 NH1 ARG A 14 -5.965 4.973 3.638 1.00 0.00 N ATOM 216 NH2 ARG A 14 -4.745 3.235 4.507 1.00 0.00 N ATOM 0 H ARG A 14 -2.752 4.287 -2.392 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.202 3.640 -0.165 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.103 4.062 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.721 3.275 0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.987 5.330 0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.160 6.079 -0.139 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.642 6.504 2.270 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.961 5.694 1.450 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.054 3.900 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.061 5.741 2.973 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.715 4.775 4.300 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.900 2.663 4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.497 3.039 5.168 1.00 0.00 H new ATOM 286 N ALA A 18 0.472 -2.365 1.098 1.00 0.00 N ATOM 287 CA ALA A 18 0.154 -3.656 1.694 1.00 0.00 C ATOM 288 C ALA A 18 1.245 -4.680 1.400 1.00 0.00 C ATOM 289 O ALA A 18 1.743 -5.349 2.306 1.00 0.00 O ATOM 290 CB ALA A 18 -1.191 -4.154 1.187 1.00 0.00 C ATOM 0 HA ALA A 18 0.097 -3.526 2.775 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.416 -5.119 1.640 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.968 -3.438 1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.154 -4.262 0.103 1.00 0.00 H new ATOM 296 N VAL A 19 1.612 -4.799 0.128 1.00 0.00 N ATOM 297 CA VAL A 19 2.644 -5.741 -0.286 1.00 0.00 C ATOM 298 C VAL A 19 4.018 -5.303 0.207 1.00 0.00 C ATOM 299 O VAL A 19 4.772 -6.097 0.770 1.00 0.00 O ATOM 300 CB VAL A 19 2.685 -5.893 -1.818 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.091 -6.240 -2.283 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.688 -6.947 -2.275 1.00 0.00 C ATOM 0 H VAL A 19 1.209 -4.254 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 19 2.391 -6.703 0.160 1.00 0.00 H new ATOM 0 HB VAL A 19 2.404 -4.941 -2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.100 -6.343 -3.368 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.778 -5.447 -1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.404 -7.179 -1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.730 -7.042 -3.360 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.936 -7.905 -1.817 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.683 -6.651 -1.975 1.00 0.00 H new ATOM 312 N LYS A 20 4.340 -4.031 -0.008 1.00 0.00 N ATOM 313 CA LYS A 20 5.623 -3.484 0.416 1.00 0.00 C ATOM 314 C LYS A 20 5.858 -3.735 1.902 1.00 0.00 C ATOM 315 O LYS A 20 6.995 -3.909 2.341 1.00 0.00 O ATOM 316 CB LYS A 20 5.681 -1.982 0.126 1.00 0.00 C ATOM 317 CG LYS A 20 5.230 -1.120 1.293 1.00 0.00 C ATOM 318 CD LYS A 20 5.400 0.359 0.991 1.00 0.00 C ATOM 319 CE LYS A 20 5.403 1.191 2.264 1.00 0.00 C ATOM 320 NZ LYS A 20 6.620 0.943 3.085 1.00 0.00 N ATOM 0 H LYS A 20 3.729 -3.360 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 20 6.408 -3.988 -0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.702 -1.711 -0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.056 -1.763 -0.740 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.184 -1.329 1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.805 -1.379 2.182 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.333 0.516 0.450 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.593 0.693 0.339 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.348 2.249 2.007 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.515 0.959 2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.763 1.736 3.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.500 0.063 3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.448 0.856 2.461 1.00 0.00 H new ATOM 334 N LYS A 21 4.776 -3.755 2.672 1.00 0.00 N ATOM 335 CA LYS A 21 4.863 -3.988 4.109 1.00 0.00 C ATOM 336 C LYS A 21 5.407 -5.382 4.402 1.00 0.00 C ATOM 337 O LYS A 21 6.375 -5.537 5.146 1.00 0.00 O ATOM 338 CB LYS A 21 3.487 -3.819 4.758 1.00 0.00 C ATOM 339 CG LYS A 21 3.540 -3.690 6.270 1.00 0.00 C ATOM 340 CD LYS A 21 3.497 -5.049 6.948 1.00 0.00 C ATOM 341 CE LYS A 21 2.153 -5.732 6.743 1.00 0.00 C ATOM 342 NZ LYS A 21 1.904 -6.784 7.767 1.00 0.00 N ATOM 0 H LYS A 21 3.827 -3.613 2.325 1.00 0.00 H new ATOM 0 HA LYS A 21 5.549 -3.253 4.530 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.005 -2.934 4.343 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.864 -4.674 4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.451 -3.167 6.560 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.702 -3.084 6.614 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.292 -5.680 6.550 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.687 -4.931 8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.357 -4.988 6.785 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.120 -6.178 5.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.979 -7.226 7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.649 -7.507 7.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.910 -6.355 8.714 1.00 0.00 H new ATOM 356 N TYR A 22 4.780 -6.393 3.811 1.00 0.00 N ATOM 357 CA TYR A 22 5.201 -7.775 4.010 1.00 0.00 C ATOM 358 C TYR A 22 6.504 -8.059 3.268 1.00 0.00 C ATOM 359 O TYR A 22 7.457 -8.587 3.843 1.00 0.00 O ATOM 360 CB TYR A 22 4.110 -8.736 3.534 1.00 0.00 C ATOM 361 CG TYR A 22 4.291 -9.199 2.106 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.378 -9.984 1.742 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.377 -8.849 1.121 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.548 -10.409 0.439 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.538 -9.270 -0.185 1.00 0.00 C ATOM 366 CZ TYR A 22 4.625 -10.050 -0.521 1.00 0.00 C ATOM 367 OH TYR A 22 4.790 -10.470 -1.821 1.00 0.00 O ATOM 0 H TYR A 22 3.978 -6.282 3.190 1.00 0.00 H new ATOM 0 HA TYR A 22 5.370 -7.927 5.076 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.093 -9.606 4.190 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.140 -8.247 3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.103 -10.267 2.491 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.526 -8.237 1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.399 -11.019 0.173 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.817 -8.990 -0.939 1.00 0.00 H new ATOM 0 HH TYR A 22 4.052 -10.132 -2.370 1.00 0.00 H new ATOM 377 N LEU A 23 6.537 -7.706 1.988 1.00 0.00 N ATOM 378 CA LEU A 23 7.723 -7.921 1.166 1.00 0.00 C ATOM 379 C LEU A 23 8.955 -7.297 1.813 1.00 0.00 C ATOM 380 O LEU A 23 10.058 -7.833 1.715 1.00 0.00 O ATOM 381 CB LEU A 23 7.513 -7.333 -0.230 1.00 0.00 C ATOM 382 CG LEU A 23 8.613 -6.400 -0.738 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.430 -6.116 -2.221 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.621 -5.103 0.058 1.00 0.00 C ATOM 0 H LEU A 23 5.757 -7.270 1.497 1.00 0.00 H new ATOM 0 HA LEU A 23 7.886 -8.995 1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.407 -8.156 -0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.570 -6.786 -0.234 1.00 0.00 H new ATOM 0 HG LEU A 23 9.575 -6.894 -0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.222 -5.450 -2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.475 -7.051 -2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.462 -5.642 -2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.410 -4.451 -0.317 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.657 -4.605 -0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.802 -5.323 1.110 1.00 0.00 H new ATOM 396 N ASN A 24 8.759 -6.162 2.475 1.00 0.00 N ATOM 397 CA ASN A 24 9.854 -5.465 3.140 1.00 0.00 C ATOM 398 C ASN A 24 10.335 -6.247 4.359 1.00 0.00 C ATOM 399 O ASN A 24 11.519 -6.223 4.697 1.00 0.00 O ATOM 400 CB ASN A 24 9.413 -4.062 3.562 1.00 0.00 C ATOM 401 CG ASN A 24 10.502 -3.312 4.304 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.684 -3.239 3.703 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 10.283 -2.805 5.404 1.00 0.00 N flip ATOM 0 H ASN A 24 7.852 -5.705 2.565 1.00 0.00 H new ATOM 0 HA ASN A 24 10.680 -5.381 2.434 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.122 -3.494 2.678 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.530 -4.137 4.197 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.359 -2.886 5.828 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.026 -2.304 5.891 1.00 0.00 H new ATOM 410 N SER A 25 9.409 -6.939 5.015 1.00 0.00 N ATOM 411 CA SER A 25 9.738 -7.725 6.198 1.00 0.00 C ATOM 412 C SER A 25 10.418 -9.034 5.809 1.00 0.00 C ATOM 413 O SER A 25 11.301 -9.521 6.515 1.00 0.00 O ATOM 414 CB SER A 25 8.474 -8.016 7.010 1.00 0.00 C ATOM 415 OG SER A 25 8.795 -8.358 8.347 1.00 0.00 O ATOM 0 H SER A 25 8.425 -6.971 4.747 1.00 0.00 H new ATOM 0 HA SER A 25 10.429 -7.144 6.809 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.823 -7.142 7.001 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.919 -8.831 6.546 1.00 0.00 H new ATOM 0 HG SER A 25 7.971 -8.538 8.846 1.00 0.00 H new ATOM 421 N ILE A 26 9.999 -9.598 4.681 1.00 0.00 N ATOM 422 CA ILE A 26 10.568 -10.850 4.196 1.00 0.00 C ATOM 423 C ILE A 26 11.584 -10.599 3.087 1.00 0.00 C ATOM 424 O ILE A 26 12.732 -11.038 3.171 1.00 0.00 O ATOM 425 CB ILE A 26 9.475 -11.799 3.670 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.034 -12.691 2.561 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.281 -11.003 3.166 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.838 -12.124 1.172 1.00 0.00 C ATOM 0 H ILE A 26 9.268 -9.208 4.086 1.00 0.00 H new ATOM 0 HA ILE A 26 11.067 -11.319 5.044 1.00 0.00 H new ATOM 0 HB ILE A 26 9.142 -12.436 4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.099 -12.847 2.734 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.555 -13.669 2.616 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.517 -11.687 2.797 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.871 -10.406 3.981 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.598 -10.344 2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.259 -12.810 0.436 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.773 -11.994 0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.341 -11.160 1.098 1.00 0.00 H new ATOM 440 N LEU A 27 11.156 -9.890 2.049 1.00 0.00 N ATOM 441 CA LEU A 27 12.029 -9.578 0.923 1.00 0.00 C ATOM 442 C LEU A 27 13.185 -8.685 1.361 1.00 0.00 C ATOM 443 O LEU A 27 14.256 -8.698 0.756 1.00 0.00 O ATOM 444 CB LEU A 27 11.233 -8.892 -0.190 1.00 0.00 C ATOM 445 CG LEU A 27 11.653 -9.230 -1.621 1.00 0.00 C ATOM 446 CD1 LEU A 27 11.360 -10.690 -1.932 1.00 0.00 C ATOM 447 CD2 LEU A 27 10.945 -8.319 -2.613 1.00 0.00 C ATOM 0 H LEU A 27 10.209 -9.520 1.963 1.00 0.00 H new ATOM 0 HA LEU A 27 12.440 -10.514 0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.181 -9.152 -0.070 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.312 -7.813 -0.054 1.00 0.00 H new ATOM 0 HG LEU A 27 12.727 -9.069 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.665 -10.913 -2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.913 -11.327 -1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.292 -10.878 -1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.256 -8.573 -3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.867 -8.449 -2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 27 11.205 -7.281 -2.404 1.00 0.00 H new ATOM 459 N ASN A 28 12.961 -7.912 2.419 1.00 0.00 N ATOM 460 CA ASN A 28 13.985 -7.014 2.940 1.00 0.00 C ATOM 461 C ASN A 28 14.195 -7.236 4.434 1.00 0.00 C ATOM 462 O ASN A 28 14.897 -6.471 5.094 1.00 0.00 O ATOM 463 CB ASN A 28 13.596 -5.557 2.679 1.00 0.00 C ATOM 464 CG ASN A 28 14.454 -4.581 3.460 1.00 0.00 C ATOM 465 OD1 ASN A 28 14.009 -4.233 4.662 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.504 -4.145 2.988 1.00 0.00 N flip ATOM 0 H ASN A 28 12.080 -7.890 2.932 1.00 0.00 H new ATOM 0 HA ASN A 28 14.920 -7.232 2.424 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.687 -5.345 1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.549 -5.410 2.945 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.807 -4.440 2.060 1.00 0.00 H new ATOM 0 HD22 ASN A 28 16.071 -3.489 3.525 1.00 0.00 H new ATOM 473 N GLY A 29 13.580 -8.290 4.962 1.00 0.00 N ATOM 474 CA GLY A 29 13.712 -8.595 6.375 1.00 0.00 C ATOM 475 C GLY A 29 15.086 -8.253 6.916 1.00 0.00 C ATOM 476 O GLY A 29 15.602 -8.941 7.797 1.00 0.00 O ATOM 0 H GLY A 29 12.993 -8.938 4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.957 -8.043 6.935 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.516 -9.655 6.535 1.00 0.00 H new