USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 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 26 HIS : no HE2:sc= -3.54 K(o=-2.9,f=-10!) USER MOD Set 1.2: A 28 TYR OH : rot 13:sc= 0.638 USER MOD Set 2.1: A 1 ALA N :NH3+ 176:sc= 0.119 (180deg=0) USER MOD Set 2.2: A 24 ASN :FLIP amide:sc= -1.47 F(o=-4,f=-1.3) USER MOD Set 3.1: A 2 CYS SG : rot 42:sc= -25.8! USER MOD Set 3.2: A 20 CYS SG : rot 100:sc= -20.7! USER MOD Single : A 5 ASN : amide:sc= -0.42 X(o=-0.42,f=-0.56) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -3.4 K(o=-3.4,f=-7.4!) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -0.0368 (180deg=-0.346) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.217 F(o=-1.5,f=-0.22) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.876 -0.042 0.555 1.00 14.52 N ATOM 2 CA ALA A 1 2.553 -0.010 -0.735 1.00 53.42 C ATOM 3 C ALA A 1 3.013 1.403 -1.079 1.00 21.02 C ATOM 4 O ALA A 1 2.969 2.303 -0.239 1.00 64.32 O ATOM 5 CB ALA A 1 1.637 -0.548 -1.825 1.00 25.22 C ATOM 0 H1 ALA A 1 1.514 -1.001 0.733 1.00 14.52 H new ATOM 0 H2 ALA A 1 2.546 0.220 1.306 1.00 14.52 H new ATOM 0 H3 ALA A 1 1.083 0.631 0.548 1.00 14.52 H new ATOM 0 HA ALA A 1 3.436 -0.646 -0.670 1.00 53.42 H new ATOM 0 HB1 ALA A 1 2.155 -0.518 -2.783 1.00 25.22 H new ATOM 0 HB2 ALA A 1 1.361 -1.577 -1.593 1.00 25.22 H new ATOM 0 HB3 ALA A 1 0.738 0.065 -1.880 1.00 25.22 H new ATOM 11 N CYS A 2 3.455 1.591 -2.318 1.00 1.23 N ATOM 12 CA CYS A 2 3.925 2.894 -2.773 1.00 2.13 C ATOM 13 C CYS A 2 3.441 3.182 -4.191 1.00 14.33 C ATOM 14 O CYS A 2 3.187 2.264 -4.971 1.00 2.14 O ATOM 15 CB CYS A 2 5.453 2.955 -2.722 1.00 21.41 C ATOM 16 SG CYS A 2 6.168 2.377 -1.149 1.00 42.21 S ATOM 0 H CYS A 2 3.498 0.857 -3.025 1.00 1.23 H new ATOM 0 HA CYS A 2 3.515 3.653 -2.107 1.00 2.13 H new ATOM 0 HB2 CYS A 2 5.857 2.353 -3.536 1.00 21.41 H new ATOM 0 HB3 CYS A 2 5.771 3.983 -2.898 1.00 21.41 H new ATOM 0 HG CYS A 2 5.539 1.310 -0.753 1.00 42.21 H new ATOM 21 N VAL A 3 3.314 4.465 -4.518 1.00 23.42 N ATOM 22 CA VAL A 3 2.862 4.875 -5.842 1.00 33.23 C ATOM 23 C VAL A 3 3.951 5.644 -6.581 1.00 31.30 C ATOM 24 O VAL A 3 4.138 5.470 -7.785 1.00 2.23 O ATOM 25 CB VAL A 3 1.598 5.751 -5.756 1.00 51.12 C ATOM 26 CG1 VAL A 3 0.406 4.926 -5.298 1.00 35.55 C ATOM 27 CG2 VAL A 3 1.830 6.931 -4.824 1.00 61.14 C ATOM 0 H VAL A 3 3.518 5.238 -3.884 1.00 23.42 H new ATOM 0 HA VAL A 3 2.628 3.964 -6.393 1.00 33.23 H new ATOM 0 HB VAL A 3 1.379 6.140 -6.750 1.00 51.12 H new ATOM 0 HG11 VAL A 3 -0.477 5.562 -5.243 1.00 35.55 H new ATOM 0 HG12 VAL A 3 0.228 4.118 -6.008 1.00 35.55 H new ATOM 0 HG13 VAL A 3 0.611 4.505 -4.314 1.00 35.55 H new ATOM 0 HG21 VAL A 3 0.927 7.539 -4.775 1.00 61.14 H new ATOM 0 HG22 VAL A 3 2.075 6.565 -3.827 1.00 61.14 H new ATOM 0 HG23 VAL A 3 2.655 7.536 -5.201 1.00 61.14 H new ATOM 37 N GLU A 4 4.667 6.494 -5.851 1.00 71.44 N ATOM 38 CA GLU A 4 5.738 7.290 -6.439 1.00 60.41 C ATOM 39 C GLU A 4 6.903 7.438 -5.465 1.00 21.11 C ATOM 40 O GLU A 4 7.513 8.502 -5.367 1.00 53.04 O ATOM 41 CB GLU A 4 5.216 8.671 -6.841 1.00 32.42 C ATOM 42 CG GLU A 4 4.760 9.515 -5.663 1.00 3.32 C ATOM 43 CD GLU A 4 4.067 10.793 -6.095 1.00 20.15 C ATOM 44 OE1 GLU A 4 4.772 11.744 -6.494 1.00 34.31 O ATOM 45 OE2 GLU A 4 2.821 10.842 -6.033 1.00 11.41 O ATOM 0 H GLU A 4 4.525 6.649 -4.853 1.00 71.44 H new ATOM 0 HA GLU A 4 6.095 6.772 -7.329 1.00 60.41 H new ATOM 0 HB2 GLU A 4 6.000 9.205 -7.378 1.00 32.42 H new ATOM 0 HB3 GLU A 4 4.383 8.548 -7.533 1.00 32.42 H new ATOM 0 HG2 GLU A 4 4.081 8.930 -5.043 1.00 3.32 H new ATOM 0 HG3 GLU A 4 5.622 9.765 -5.044 1.00 3.32 H new ATOM 52 N ASN A 5 7.206 6.362 -4.745 1.00 54.22 N ATOM 53 CA ASN A 5 8.297 6.372 -3.777 1.00 55.23 C ATOM 54 C ASN A 5 7.990 7.320 -2.622 1.00 32.13 C ATOM 55 O ASN A 5 7.844 8.527 -2.816 1.00 50.11 O ATOM 56 CB ASN A 5 9.604 6.784 -4.456 1.00 5.10 C ATOM 57 CG ASN A 5 9.715 6.250 -5.871 1.00 20.52 C ATOM 58 OD1 ASN A 5 9.408 5.087 -6.133 1.00 34.44 O ATOM 59 ND2 ASN A 5 10.156 7.099 -6.791 1.00 43.03 N ATOM 0 H ASN A 5 6.711 5.473 -4.814 1.00 54.22 H new ATOM 0 HA ASN A 5 8.405 5.364 -3.377 1.00 55.23 H new ATOM 0 HB2 ASN A 5 9.673 7.872 -4.475 1.00 5.10 H new ATOM 0 HB3 ASN A 5 10.446 6.421 -3.867 1.00 5.10 H new ATOM 0 HD21 ASN A 5 10.252 6.796 -7.760 1.00 43.03 H new ATOM 0 HD22 ASN A 5 10.399 8.054 -6.529 1.00 43.03 H new ATOM 66 N CYS A 6 7.894 6.765 -1.418 1.00 74.22 N ATOM 67 CA CYS A 6 7.605 7.559 -0.230 1.00 74.12 C ATOM 68 C CYS A 6 8.572 8.733 -0.112 1.00 40.11 C ATOM 69 O CYS A 6 8.236 9.773 0.456 1.00 63.44 O ATOM 70 CB CYS A 6 7.688 6.687 1.024 1.00 11.02 C ATOM 71 SG CYS A 6 6.075 6.336 1.794 1.00 13.24 S ATOM 0 H CYS A 6 8.012 5.768 -1.240 1.00 74.22 H new ATOM 0 HA CYS A 6 6.593 7.953 -0.324 1.00 74.12 H new ATOM 0 HB2 CYS A 6 8.168 5.743 0.766 1.00 11.02 H new ATOM 0 HB3 CYS A 6 8.328 7.181 1.755 1.00 11.02 H new ATOM 76 N ARG A 7 9.774 8.559 -0.652 1.00 53.15 N ATOM 77 CA ARG A 7 10.790 9.603 -0.607 1.00 42.21 C ATOM 78 C ARG A 7 10.283 10.884 -1.263 1.00 44.22 C ATOM 79 O ARG A 7 10.018 11.878 -0.587 1.00 5.40 O ATOM 80 CB ARG A 7 12.068 9.131 -1.304 1.00 53.41 C ATOM 81 CG ARG A 7 13.276 9.069 -0.384 1.00 51.01 C ATOM 82 CD ARG A 7 14.574 9.006 -1.173 1.00 63.22 C ATOM 83 NE ARG A 7 14.746 10.170 -2.039 1.00 21.54 N ATOM 84 CZ ARG A 7 15.872 10.442 -2.689 1.00 73.33 C ATOM 85 NH1 ARG A 7 16.919 9.637 -2.573 1.00 44.54 N ATOM 86 NH2 ARG A 7 15.951 11.520 -3.458 1.00 52.23 N ATOM 0 H ARG A 7 10.068 7.705 -1.126 1.00 53.15 H new ATOM 0 HA ARG A 7 11.012 9.814 0.439 1.00 42.21 H new ATOM 0 HB2 ARG A 7 11.895 8.143 -1.730 1.00 53.41 H new ATOM 0 HB3 ARG A 7 12.288 9.802 -2.134 1.00 53.41 H new ATOM 0 HG2 ARG A 7 13.286 9.945 0.265 1.00 51.01 H new ATOM 0 HG3 ARG A 7 13.199 8.194 0.262 1.00 51.01 H new ATOM 0 HD2 ARG A 7 15.415 8.941 -0.483 1.00 63.22 H new ATOM 0 HD3 ARG A 7 14.587 8.099 -1.778 1.00 63.22 H new ATOM 0 HE ARG A 7 13.959 10.809 -2.151 1.00 21.54 H new ATOM 0 HH11 ARG A 7 16.861 8.807 -1.984 1.00 44.54 H new ATOM 0 HH12 ARG A 7 17.783 9.848 -3.073 1.00 44.54 H new ATOM 0 HH21 ARG A 7 15.147 12.141 -3.550 1.00 52.23 H new ATOM 0 HH22 ARG A 7 16.816 11.728 -3.957 1.00 52.23 H new ATOM 100 N LYS A 8 10.151 10.854 -2.585 1.00 24.50 N ATOM 101 CA LYS A 8 9.676 12.011 -3.334 1.00 30.31 C ATOM 102 C LYS A 8 8.211 12.297 -3.020 1.00 51.35 C ATOM 103 O LYS A 8 7.775 13.448 -3.044 1.00 53.43 O ATOM 104 CB LYS A 8 9.851 11.779 -4.836 1.00 61.44 C ATOM 105 CG LYS A 8 10.290 13.018 -5.596 1.00 45.22 C ATOM 106 CD LYS A 8 10.124 12.841 -7.096 1.00 43.12 C ATOM 107 CE LYS A 8 11.464 12.890 -7.815 1.00 52.00 C ATOM 108 NZ LYS A 8 11.304 12.804 -9.293 1.00 74.40 N ATOM 0 H LYS A 8 10.367 10.040 -3.160 1.00 24.50 H new ATOM 0 HA LYS A 8 10.269 12.875 -3.035 1.00 30.31 H new ATOM 0 HB2 LYS A 8 10.586 10.989 -4.990 1.00 61.44 H new ATOM 0 HB3 LYS A 8 8.909 11.423 -5.252 1.00 61.44 H new ATOM 0 HG2 LYS A 8 9.706 13.876 -5.263 1.00 45.22 H new ATOM 0 HG3 LYS A 8 11.333 13.235 -5.368 1.00 45.22 H new ATOM 0 HD2 LYS A 8 9.636 11.888 -7.299 1.00 43.12 H new ATOM 0 HD3 LYS A 8 9.472 13.623 -7.486 1.00 43.12 H new ATOM 0 HE2 LYS A 8 11.980 13.815 -7.559 1.00 52.00 H new ATOM 0 HE3 LYS A 8 12.092 12.069 -7.469 1.00 52.00 H new ATOM 0 HZ1 LYS A 8 12.239 12.841 -9.746 1.00 74.40 H new ATOM 0 HZ2 LYS A 8 10.835 11.909 -9.540 1.00 74.40 H new ATOM 0 HZ3 LYS A 8 10.726 13.602 -9.627 1.00 74.40 H new ATOM 122 N TYR A 9 7.457 11.244 -2.726 1.00 10.23 N ATOM 123 CA TYR A 9 6.041 11.383 -2.408 1.00 53.12 C ATOM 124 C TYR A 9 5.842 12.267 -1.181 1.00 54.41 C ATOM 125 O TYR A 9 4.912 13.073 -1.126 1.00 11.14 O ATOM 126 CB TYR A 9 5.413 10.009 -2.168 1.00 23.14 C ATOM 127 CG TYR A 9 4.051 10.071 -1.515 1.00 10.24 C ATOM 128 CD1 TYR A 9 2.933 10.476 -2.233 1.00 54.20 C ATOM 129 CD2 TYR A 9 3.882 9.726 -0.179 1.00 41.25 C ATOM 130 CE1 TYR A 9 1.686 10.535 -1.641 1.00 10.44 C ATOM 131 CE2 TYR A 9 2.639 9.781 0.421 1.00 61.13 C ATOM 132 CZ TYR A 9 1.544 10.186 -0.314 1.00 3.32 C ATOM 133 OH TYR A 9 0.305 10.244 0.281 1.00 74.51 O ATOM 0 H TYR A 9 7.803 10.285 -2.701 1.00 10.23 H new ATOM 0 HA TYR A 9 5.549 11.856 -3.258 1.00 53.12 H new ATOM 0 HB2 TYR A 9 5.326 9.487 -3.121 1.00 23.14 H new ATOM 0 HB3 TYR A 9 6.081 9.418 -1.541 1.00 23.14 H new ATOM 0 HD1 TYR A 9 3.040 10.750 -3.272 1.00 54.20 H new ATOM 0 HD2 TYR A 9 4.737 9.410 0.400 1.00 41.25 H new ATOM 0 HE1 TYR A 9 0.827 10.853 -2.214 1.00 10.44 H new ATOM 0 HE2 TYR A 9 2.525 9.508 1.460 1.00 61.13 H new ATOM 0 HH TYR A 9 0.378 9.965 1.218 1.00 74.51 H new ATOM 143 N CYS A 10 6.722 12.111 -0.198 1.00 43.34 N ATOM 144 CA CYS A 10 6.646 12.894 1.029 1.00 11.21 C ATOM 145 C CYS A 10 7.467 14.175 0.909 1.00 31.14 C ATOM 146 O CYS A 10 7.058 15.232 1.388 1.00 2.33 O ATOM 147 CB CYS A 10 7.141 12.067 2.218 1.00 53.54 C ATOM 148 SG CYS A 10 6.232 12.374 3.766 1.00 34.23 S ATOM 0 H CYS A 10 7.497 11.448 -0.228 1.00 43.34 H new ATOM 0 HA CYS A 10 5.603 13.166 1.193 1.00 11.21 H new ATOM 0 HB2 CYS A 10 7.065 11.009 1.968 1.00 53.54 H new ATOM 0 HB3 CYS A 10 8.197 12.281 2.381 1.00 53.54 H new ATOM 153 N GLN A 11 8.626 14.070 0.267 1.00 52.51 N ATOM 154 CA GLN A 11 9.504 15.220 0.085 1.00 50.12 C ATOM 155 C GLN A 11 8.783 16.344 -0.652 1.00 3.42 C ATOM 156 O GLN A 11 9.157 17.512 -0.541 1.00 1.13 O ATOM 157 CB GLN A 11 10.760 14.812 -0.687 1.00 20.21 C ATOM 158 CG GLN A 11 11.770 14.048 0.155 1.00 51.53 C ATOM 159 CD GLN A 11 12.577 13.056 -0.659 1.00 53.23 C ATOM 160 OE1 GLN A 11 12.333 12.870 -1.852 1.00 1.41 O ATOM 161 NE2 GLN A 11 13.545 12.412 -0.018 1.00 13.22 N ATOM 0 H GLN A 11 8.979 13.202 -0.135 1.00 52.51 H new ATOM 0 HA GLN A 11 9.794 15.584 1.071 1.00 50.12 H new ATOM 0 HB2 GLN A 11 10.469 14.196 -1.538 1.00 20.21 H new ATOM 0 HB3 GLN A 11 11.236 15.706 -1.088 1.00 20.21 H new ATOM 0 HG2 GLN A 11 12.447 14.755 0.634 1.00 51.53 H new ATOM 0 HG3 GLN A 11 11.247 13.518 0.951 1.00 51.53 H new ATOM 0 HE21 GLN A 11 13.713 12.597 0.971 1.00 13.22 H new ATOM 0 HE22 GLN A 11 14.121 11.732 -0.515 1.00 13.22 H new ATOM 170 N ASP A 12 7.749 15.984 -1.404 1.00 1.41 N ATOM 171 CA ASP A 12 6.975 16.963 -2.159 1.00 2.13 C ATOM 172 C ASP A 12 5.979 17.682 -1.255 1.00 12.14 C ATOM 173 O ASP A 12 5.491 18.763 -1.586 1.00 34.21 O ATOM 174 CB ASP A 12 6.237 16.282 -3.312 1.00 31.42 C ATOM 175 CG ASP A 12 5.925 17.238 -4.446 1.00 0.54 C ATOM 176 OD1 ASP A 12 6.840 17.532 -5.244 1.00 20.43 O ATOM 177 OD2 ASP A 12 4.766 17.694 -4.535 1.00 72.54 O ATOM 0 H ASP A 12 7.427 15.022 -1.507 1.00 1.41 H new ATOM 0 HA ASP A 12 7.667 17.700 -2.566 1.00 2.13 H new ATOM 0 HB2 ASP A 12 6.843 15.459 -3.691 1.00 31.42 H new ATOM 0 HB3 ASP A 12 5.308 15.849 -2.940 1.00 31.42 H new ATOM 182 N LYS A 13 5.680 17.075 -0.111 1.00 70.32 N ATOM 183 CA LYS A 13 4.742 17.656 0.842 1.00 70.30 C ATOM 184 C LYS A 13 5.455 18.065 2.127 1.00 62.22 C ATOM 185 O LYS A 13 4.820 18.479 3.096 1.00 43.24 O ATOM 186 CB LYS A 13 3.625 16.660 1.161 1.00 31.43 C ATOM 187 CG LYS A 13 4.117 15.236 1.356 1.00 32.11 C ATOM 188 CD LYS A 13 2.961 14.268 1.547 1.00 23.20 C ATOM 189 CE LYS A 13 2.061 14.226 0.322 1.00 62.34 C ATOM 190 NZ LYS A 13 0.823 15.031 0.515 1.00 64.23 N ATOM 0 H LYS A 13 6.074 16.180 0.179 1.00 70.32 H new ATOM 0 HA LYS A 13 4.308 18.547 0.389 1.00 70.30 H new ATOM 0 HB2 LYS A 13 3.108 16.984 2.064 1.00 31.43 H new ATOM 0 HB3 LYS A 13 2.894 16.675 0.353 1.00 31.43 H new ATOM 0 HG2 LYS A 13 4.708 14.933 0.492 1.00 32.11 H new ATOM 0 HG3 LYS A 13 4.776 15.193 2.223 1.00 32.11 H new ATOM 0 HD2 LYS A 13 3.350 13.270 1.748 1.00 23.20 H new ATOM 0 HD3 LYS A 13 2.377 14.564 2.419 1.00 23.20 H new ATOM 0 HE2 LYS A 13 2.607 14.602 -0.543 1.00 62.34 H new ATOM 0 HE3 LYS A 13 1.792 13.192 0.104 1.00 62.34 H new ATOM 0 HZ1 LYS A 13 0.457 15.333 -0.411 1.00 64.23 H new ATOM 0 HZ2 LYS A 13 0.106 14.454 1.000 1.00 64.23 H new ATOM 0 HZ3 LYS A 13 1.040 15.869 1.091 1.00 64.23 H new ATOM 204 N GLY A 14 6.780 17.947 2.127 1.00 74.33 N ATOM 205 CA GLY A 14 7.557 18.310 3.297 1.00 32.43 C ATOM 206 C GLY A 14 8.113 17.100 4.022 1.00 72.20 C ATOM 207 O GLY A 14 7.434 16.501 4.855 1.00 75.51 O ATOM 0 H GLY A 14 7.328 17.606 1.337 1.00 74.33 H new ATOM 0 HA2 GLY A 14 8.379 18.959 2.996 1.00 32.43 H new ATOM 0 HA3 GLY A 14 6.932 18.884 3.981 1.00 32.43 H new ATOM 211 N ALA A 15 9.351 16.739 3.703 1.00 25.23 N ATOM 212 CA ALA A 15 9.998 15.593 4.330 1.00 24.13 C ATOM 213 C ALA A 15 11.422 15.415 3.813 1.00 52.10 C ATOM 214 O ALA A 15 11.680 15.555 2.617 1.00 33.13 O ATOM 215 CB ALA A 15 9.185 14.330 4.088 1.00 21.01 C ATOM 0 H ALA A 15 9.926 17.223 3.014 1.00 25.23 H new ATOM 0 HA ALA A 15 10.050 15.779 5.403 1.00 24.13 H new ATOM 0 HB1 ALA A 15 9.680 13.482 4.562 1.00 21.01 H new ATOM 0 HB2 ALA A 15 8.188 14.452 4.512 1.00 21.01 H new ATOM 0 HB3 ALA A 15 9.103 14.150 3.016 1.00 21.01 H new ATOM 221 N ARG A 16 12.342 15.107 4.721 1.00 62.12 N ATOM 222 CA ARG A 16 13.740 14.912 4.356 1.00 41.13 C ATOM 223 C ARG A 16 13.931 13.587 3.624 1.00 63.04 C ATOM 224 O ARG A 16 14.696 13.502 2.664 1.00 73.25 O ATOM 225 CB ARG A 16 14.625 14.950 5.603 1.00 41.10 C ATOM 226 CG ARG A 16 15.515 16.180 5.681 1.00 64.42 C ATOM 227 CD ARG A 16 15.185 17.030 6.897 1.00 5.14 C ATOM 228 NE ARG A 16 15.845 16.538 8.104 1.00 15.13 N ATOM 229 CZ ARG A 16 15.560 16.973 9.327 1.00 52.34 C ATOM 230 NH1 ARG A 16 14.633 17.904 9.503 1.00 15.41 N ATOM 231 NH2 ARG A 16 16.203 16.477 10.376 1.00 71.44 N ATOM 0 H ARG A 16 12.145 14.987 5.715 1.00 62.12 H new ATOM 0 HA ARG A 16 14.031 15.722 3.687 1.00 41.13 H new ATOM 0 HB2 ARG A 16 13.991 14.914 6.489 1.00 41.10 H new ATOM 0 HB3 ARG A 16 15.251 14.058 5.622 1.00 41.10 H new ATOM 0 HG2 ARG A 16 16.560 15.872 5.724 1.00 64.42 H new ATOM 0 HG3 ARG A 16 15.395 16.775 4.776 1.00 64.42 H new ATOM 0 HD2 ARG A 16 15.489 18.060 6.712 1.00 5.14 H new ATOM 0 HD3 ARG A 16 14.106 17.038 7.052 1.00 5.14 H new ATOM 0 HE ARG A 16 16.564 15.821 8.002 1.00 15.13 H new ATOM 0 HH11 ARG A 16 14.137 18.288 8.699 1.00 15.41 H new ATOM 0 HH12 ARG A 16 14.416 18.236 10.443 1.00 15.41 H new ATOM 0 HH21 ARG A 16 16.917 15.761 10.244 1.00 71.44 H new ATOM 0 HH22 ARG A 16 15.983 16.812 11.314 1.00 71.44 H new ATOM 245 N ASN A 17 13.231 12.556 4.085 1.00 63.40 N ATOM 246 CA ASN A 17 13.325 11.234 3.475 1.00 52.32 C ATOM 247 C ASN A 17 12.015 10.468 3.634 1.00 62.15 C ATOM 248 O ASN A 17 11.085 10.937 4.287 1.00 15.02 O ATOM 249 CB ASN A 17 14.473 10.440 4.102 1.00 54.24 C ATOM 250 CG ASN A 17 15.069 9.430 3.141 1.00 61.13 C ATOM 251 OD1 ASN A 17 14.621 8.184 3.239 1.00 43.35 O flip ATOM 252 ND2 ASN A 17 15.922 9.766 2.320 1.00 21.34 N flip ATOM 0 H ASN A 17 12.593 12.610 4.879 1.00 63.40 H new ATOM 0 HA ASN A 17 13.522 11.365 2.411 1.00 52.32 H new ATOM 0 HB2 ASN A 17 15.251 11.129 4.430 1.00 54.24 H new ATOM 0 HB3 ASN A 17 14.111 9.923 4.990 1.00 54.24 H new ATOM 0 HD21 ASN A 17 16.237 10.735 2.280 1.00 21.34 H new ATOM 0 HD22 ASN A 17 16.314 9.075 1.680 1.00 21.34 H new ATOM 259 N GLY A 18 11.951 9.284 3.031 1.00 43.54 N ATOM 260 CA GLY A 18 10.752 8.472 3.117 1.00 23.53 C ATOM 261 C GLY A 18 10.911 7.129 2.432 1.00 25.33 C ATOM 262 O GLY A 18 11.680 6.996 1.480 1.00 25.10 O ATOM 0 H GLY A 18 12.708 8.873 2.485 1.00 43.54 H new ATOM 0 HA2 GLY A 18 10.498 8.314 4.165 1.00 23.53 H new ATOM 0 HA3 GLY A 18 9.919 9.011 2.665 1.00 23.53 H new ATOM 266 N LYS A 19 10.184 6.129 2.918 1.00 21.42 N ATOM 267 CA LYS A 19 10.247 4.788 2.348 1.00 44.33 C ATOM 268 C LYS A 19 8.969 4.010 2.643 1.00 2.14 C ATOM 269 O LYS A 19 8.065 4.512 3.312 1.00 41.31 O ATOM 270 CB LYS A 19 11.457 4.032 2.902 1.00 1.40 C ATOM 271 CG LYS A 19 12.107 4.715 4.093 1.00 31.44 C ATOM 272 CD LYS A 19 13.313 3.936 4.592 1.00 13.24 C ATOM 273 CE LYS A 19 12.929 2.528 5.022 1.00 54.54 C ATOM 274 NZ LYS A 19 14.090 1.782 5.579 1.00 45.11 N ATOM 0 H LYS A 19 9.543 6.222 3.706 1.00 21.42 H new ATOM 0 HA LYS A 19 10.351 4.885 1.267 1.00 44.33 H new ATOM 0 HB2 LYS A 19 11.146 3.029 3.194 1.00 1.40 H new ATOM 0 HB3 LYS A 19 12.197 3.918 2.110 1.00 1.40 H new ATOM 0 HG2 LYS A 19 12.414 5.723 3.813 1.00 31.44 H new ATOM 0 HG3 LYS A 19 11.379 4.816 4.898 1.00 31.44 H new ATOM 0 HD2 LYS A 19 14.065 3.885 3.805 1.00 13.24 H new ATOM 0 HD3 LYS A 19 13.766 4.463 5.432 1.00 13.24 H new ATOM 0 HE2 LYS A 19 12.138 2.580 5.770 1.00 54.54 H new ATOM 0 HE3 LYS A 19 12.525 1.985 4.168 1.00 54.54 H new ATOM 0 HZ1 LYS A 19 13.787 0.828 5.860 1.00 45.11 H new ATOM 0 HZ2 LYS A 19 14.835 1.710 4.857 1.00 45.11 H new ATOM 0 HZ3 LYS A 19 14.460 2.286 6.410 1.00 45.11 H new ATOM 288 N CYS A 20 8.901 2.781 2.143 1.00 51.12 N ATOM 289 CA CYS A 20 7.734 1.933 2.354 1.00 63.41 C ATOM 290 C CYS A 20 7.896 1.089 3.615 1.00 65.10 C ATOM 291 O CYS A 20 9.006 0.687 3.967 1.00 40.12 O ATOM 292 CB CYS A 20 7.513 1.023 1.144 1.00 44.35 C ATOM 293 SG CYS A 20 6.264 1.639 -0.031 1.00 22.12 S ATOM 0 H CYS A 20 9.641 2.350 1.589 1.00 51.12 H new ATOM 0 HA CYS A 20 6.865 2.579 2.479 1.00 63.41 H new ATOM 0 HB2 CYS A 20 8.460 0.898 0.619 1.00 44.35 H new ATOM 0 HB3 CYS A 20 7.211 0.036 1.495 1.00 44.35 H new ATOM 0 HG CYS A 20 6.858 2.216 -1.033 1.00 22.12 H new ATOM 298 N ILE A 21 6.783 0.824 4.290 1.00 1.32 N ATOM 299 CA ILE A 21 6.802 0.028 5.511 1.00 75.43 C ATOM 300 C ILE A 21 5.696 -1.023 5.498 1.00 2.11 C ATOM 301 O ILE A 21 4.708 -0.890 4.778 1.00 14.43 O ATOM 302 CB ILE A 21 6.641 0.911 6.762 1.00 34.20 C ATOM 303 CG1 ILE A 21 6.979 0.113 8.023 1.00 35.11 C ATOM 304 CG2 ILE A 21 5.226 1.464 6.842 1.00 75.32 C ATOM 305 CD1 ILE A 21 7.650 0.938 9.099 1.00 54.14 C ATOM 0 H ILE A 21 5.857 1.149 4.012 1.00 1.32 H new ATOM 0 HA ILE A 21 7.772 -0.468 5.550 1.00 75.43 H new ATOM 0 HB ILE A 21 7.334 1.749 6.688 1.00 34.20 H new ATOM 0 HG12 ILE A 21 6.063 -0.319 8.426 1.00 35.11 H new ATOM 0 HG13 ILE A 21 7.631 -0.718 7.754 1.00 35.11 H new ATOM 0 HG21 ILE A 21 5.128 2.086 7.732 1.00 75.32 H new ATOM 0 HG22 ILE A 21 5.019 2.064 5.956 1.00 75.32 H new ATOM 0 HG23 ILE A 21 4.516 0.639 6.896 1.00 75.32 H new ATOM 0 HD11 ILE A 21 7.860 0.307 9.963 1.00 54.14 H new ATOM 0 HD12 ILE A 21 8.583 1.349 8.714 1.00 54.14 H new ATOM 0 HD13 ILE A 21 6.991 1.753 9.397 1.00 54.14 H new ATOM 317 N ASN A 22 5.871 -2.067 6.302 1.00 73.14 N ATOM 318 CA ASN A 22 4.887 -3.141 6.384 1.00 1.22 C ATOM 319 C ASN A 22 3.468 -2.581 6.365 1.00 70.00 C ATOM 320 O ASN A 22 2.684 -2.879 5.464 1.00 63.03 O ATOM 321 CB ASN A 22 5.105 -3.964 7.655 1.00 25.02 C ATOM 322 CG ASN A 22 6.237 -4.963 7.510 1.00 43.22 C ATOM 323 OD1 ASN A 22 6.202 -5.836 6.643 1.00 72.03 O ATOM 324 ND2 ASN A 22 7.249 -4.838 8.361 1.00 61.21 N ATOM 0 H ASN A 22 6.684 -2.192 6.905 1.00 73.14 H new ATOM 0 HA ASN A 22 5.016 -3.786 5.515 1.00 1.22 H new ATOM 0 HB2 ASN A 22 5.321 -3.293 8.487 1.00 25.02 H new ATOM 0 HB3 ASN A 22 4.186 -4.494 7.903 1.00 25.02 H new ATOM 0 HD21 ASN A 22 8.039 -5.481 8.312 1.00 61.21 H new ATOM 0 HD22 ASN A 22 7.236 -4.099 9.064 1.00 61.21 H new ATOM 331 N SER A 23 3.145 -1.768 7.365 1.00 12.25 N ATOM 332 CA SER A 23 1.819 -1.168 7.466 1.00 63.43 C ATOM 333 C SER A 23 1.417 -0.515 6.147 1.00 62.53 C ATOM 334 O SER A 23 0.277 -0.641 5.702 1.00 41.31 O ATOM 335 CB SER A 23 1.789 -0.132 8.591 1.00 74.40 C ATOM 336 OG SER A 23 1.005 -0.586 9.681 1.00 22.40 O ATOM 0 H SER A 23 3.783 -1.509 8.117 1.00 12.25 H new ATOM 0 HA SER A 23 1.105 -1.960 7.692 1.00 63.43 H new ATOM 0 HB2 SER A 23 2.805 0.072 8.929 1.00 74.40 H new ATOM 0 HB3 SER A 23 1.384 0.807 8.214 1.00 74.40 H new ATOM 0 HG SER A 23 1.003 0.093 10.388 1.00 22.40 H new ATOM 342 N ASN A 24 2.363 0.182 5.526 1.00 3.04 N ATOM 343 CA ASN A 24 2.109 0.856 4.258 1.00 32.04 C ATOM 344 C ASN A 24 3.299 1.720 3.853 1.00 63.43 C ATOM 345 O ASN A 24 4.098 1.334 2.999 1.00 61.52 O ATOM 346 CB ASN A 24 0.849 1.719 4.359 1.00 24.14 C ATOM 347 CG ASN A 24 -0.327 1.114 3.619 1.00 72.55 C ATOM 348 OD1 ASN A 24 -0.197 0.988 2.303 1.00 31.42 O flip ATOM 349 ND2 ASN A 24 -1.341 0.763 4.222 1.00 43.31 N flip ATOM 0 H ASN A 24 3.313 0.295 5.880 1.00 3.04 H new ATOM 0 HA ASN A 24 1.959 0.094 3.493 1.00 32.04 H new ATOM 0 HB2 ASN A 24 0.585 1.851 5.408 1.00 24.14 H new ATOM 0 HB3 ASN A 24 1.057 2.710 3.956 1.00 24.14 H new ATOM 0 HD21 ASN A 24 -1.398 0.878 5.234 1.00 43.31 H new ATOM 0 HD22 ASN A 24 -2.124 0.357 3.710 1.00 43.31 H new ATOM 356 N CYS A 25 3.412 2.890 4.471 1.00 0.22 N ATOM 357 CA CYS A 25 4.504 3.810 4.176 1.00 22.40 C ATOM 358 C CYS A 25 4.874 4.628 5.409 1.00 4.44 C ATOM 359 O CYS A 25 4.113 4.695 6.375 1.00 24.02 O ATOM 360 CB CYS A 25 4.116 4.744 3.028 1.00 64.51 C ATOM 361 SG CYS A 25 5.415 4.951 1.767 1.00 11.02 S ATOM 0 H CYS A 25 2.760 3.224 5.180 1.00 0.22 H new ATOM 0 HA CYS A 25 5.372 3.221 3.879 1.00 22.40 H new ATOM 0 HB2 CYS A 25 3.217 4.358 2.548 1.00 64.51 H new ATOM 0 HB3 CYS A 25 3.864 5.722 3.439 1.00 64.51 H new ATOM 366 N HIS A 26 6.048 5.251 5.369 1.00 24.43 N ATOM 367 CA HIS A 26 6.520 6.066 6.483 1.00 51.11 C ATOM 368 C HIS A 26 7.609 7.032 6.026 1.00 24.43 C ATOM 369 O HIS A 26 8.577 6.631 5.379 1.00 61.13 O ATOM 370 CB HIS A 26 7.050 5.175 7.607 1.00 40.04 C ATOM 371 CG HIS A 26 8.280 4.407 7.232 1.00 72.41 C ATOM 372 ND1 HIS A 26 8.460 3.833 5.991 1.00 42.41 N ATOM 373 CD2 HIS A 26 9.395 4.120 7.943 1.00 63.31 C ATOM 374 CE1 HIS A 26 9.633 3.226 5.955 1.00 34.42 C ATOM 375 NE2 HIS A 26 10.220 3.385 7.127 1.00 23.13 N ATOM 0 H HIS A 26 6.690 5.207 4.577 1.00 24.43 H new ATOM 0 HA HIS A 26 5.678 6.647 6.858 1.00 51.11 H new ATOM 0 HB2 HIS A 26 7.269 5.794 8.477 1.00 40.04 H new ATOM 0 HB3 HIS A 26 6.270 4.474 7.902 1.00 40.04 H new ATOM 0 HD1 HIS A 26 7.792 3.871 5.221 1.00 42.41 H new ATOM 0 HD2 HIS A 26 9.598 4.414 8.962 1.00 63.31 H new ATOM 0 HE1 HIS A 26 10.042 2.691 5.111 1.00 34.42 H new ATOM 383 N CYS A 27 7.445 8.305 6.367 1.00 2.41 N ATOM 384 CA CYS A 27 8.413 9.329 5.992 1.00 62.14 C ATOM 385 C CYS A 27 9.426 9.556 7.110 1.00 10.32 C ATOM 386 O CYS A 27 9.366 8.911 8.157 1.00 70.31 O ATOM 387 CB CYS A 27 7.698 10.641 5.662 1.00 60.52 C ATOM 388 SG CYS A 27 6.235 10.442 4.594 1.00 24.12 S ATOM 0 H CYS A 27 6.650 8.653 6.903 1.00 2.41 H new ATOM 0 HA CYS A 27 8.947 8.982 5.107 1.00 62.14 H new ATOM 0 HB2 CYS A 27 7.393 11.120 6.592 1.00 60.52 H new ATOM 0 HB3 CYS A 27 8.403 11.314 5.173 1.00 60.52 H new ATOM 393 N TYR A 28 10.355 10.478 6.881 1.00 33.12 N ATOM 394 CA TYR A 28 11.382 10.789 7.868 1.00 51.40 C ATOM 395 C TYR A 28 11.712 12.279 7.859 1.00 31.11 C ATOM 396 O TYR A 28 12.131 12.827 6.840 1.00 44.52 O ATOM 397 CB TYR A 28 12.647 9.974 7.593 1.00 34.15 C ATOM 398 CG TYR A 28 12.506 8.507 7.931 1.00 22.23 C ATOM 399 CD1 TYR A 28 11.841 7.637 7.075 1.00 12.55 C ATOM 400 CD2 TYR A 28 13.038 7.990 9.106 1.00 12.12 C ATOM 401 CE1 TYR A 28 11.709 6.296 7.380 1.00 4.41 C ATOM 402 CE2 TYR A 28 12.913 6.650 9.418 1.00 15.23 C ATOM 403 CZ TYR A 28 12.247 5.808 8.552 1.00 23.43 C ATOM 404 OH TYR A 28 12.119 4.473 8.860 1.00 22.53 O ATOM 0 H TYR A 28 10.418 11.023 6.021 1.00 33.12 H new ATOM 0 HA TYR A 28 10.995 10.526 8.853 1.00 51.40 H new ATOM 0 HB2 TYR A 28 12.911 10.072 6.540 1.00 34.15 H new ATOM 0 HB3 TYR A 28 13.472 10.393 8.169 1.00 34.15 H new ATOM 0 HD1 TYR A 28 11.420 8.016 6.155 1.00 12.55 H new ATOM 0 HD2 TYR A 28 13.558 8.647 9.787 1.00 12.12 H new ATOM 0 HE1 TYR A 28 11.188 5.634 6.705 1.00 4.41 H new ATOM 0 HE2 TYR A 28 13.334 6.264 10.335 1.00 15.23 H new ATOM 0 HH TYR A 28 11.814 3.982 8.068 1.00 22.53 H new ATOM 414 N TYR A 29 11.520 12.927 9.002 1.00 12.35 N ATOM 415 CA TYR A 29 11.795 14.354 9.128 1.00 72.32 C ATOM 416 C TYR A 29 13.154 14.591 9.779 1.00 40.44 C ATOM 417 O TYR A 29 13.528 13.903 10.727 1.00 54.40 O ATOM 418 CB TYR A 29 10.698 15.036 9.947 1.00 22.34 C ATOM 419 CG TYR A 29 9.299 14.621 9.551 1.00 42.44 C ATOM 420 CD1 TYR A 29 8.944 14.495 8.214 1.00 73.05 C ATOM 421 CD2 TYR A 29 8.333 14.355 10.513 1.00 2.33 C ATOM 422 CE1 TYR A 29 7.667 14.117 7.847 1.00 55.54 C ATOM 423 CE2 TYR A 29 7.054 13.976 10.156 1.00 71.34 C ATOM 424 CZ TYR A 29 6.725 13.859 8.821 1.00 23.31 C ATOM 425 OH TYR A 29 5.452 13.481 8.460 1.00 64.02 O ATOM 0 H TYR A 29 11.175 12.487 9.855 1.00 12.35 H new ATOM 0 HA TYR A 29 11.812 14.785 8.127 1.00 72.32 H new ATOM 0 HB2 TYR A 29 10.850 14.809 11.002 1.00 22.34 H new ATOM 0 HB3 TYR A 29 10.792 16.116 9.836 1.00 22.34 H new ATOM 0 HD1 TYR A 29 9.679 14.696 7.448 1.00 73.05 H new ATOM 0 HD2 TYR A 29 8.587 14.446 11.559 1.00 2.33 H new ATOM 0 HE1 TYR A 29 7.408 14.024 6.803 1.00 55.54 H new ATOM 0 HE2 TYR A 29 6.315 13.772 10.917 1.00 71.34 H new ATOM 0 HH TYR A 29 4.913 13.336 9.266 1.00 64.02 H new TER 435 TYR A 29