USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 ASN : amide:sc= 0.0936 K(o=0.12,f=-2.4!) USER MOD Set 1.2: A 27 THR OG1 : rot -72:sc= 0.028 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.888 K(o=1.7,f=-5.4!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.799 K(o=1.7,f=-3.5!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.958 K(o=2.2,f=-6.3!) USER MOD Set 3.2: A 5 SER OG : rot -80:sc= 1.22 USER MOD Single : A 1 CYS N :NH3+ 151:sc= 0.0571 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0267 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0482) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.723 30.313 22.899 1.00 0.00 N ATOM 2 CA CYS A 1 44.613 29.013 23.588 1.00 0.00 C ATOM 3 C CYS A 1 45.677 28.939 24.687 1.00 0.00 C ATOM 4 O CYS A 1 46.783 29.418 24.465 1.00 0.00 O ATOM 5 CB CYS A 1 44.719 27.859 22.567 1.00 0.00 C ATOM 6 SG CYS A 1 45.092 26.223 23.254 1.00 0.00 S ATOM 0 H1 CYS A 1 44.403 30.212 21.915 1.00 0.00 H new ATOM 0 H2 CYS A 1 44.130 31.015 23.386 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.714 30.629 22.911 1.00 0.00 H new ATOM 0 HA CYS A 1 43.638 28.913 24.065 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.778 27.796 22.021 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.492 28.112 21.842 1.00 0.00 H new ATOM 11 N SER A 2 45.354 28.379 25.862 1.00 0.00 N ATOM 12 CA SER A 2 46.266 28.240 27.017 1.00 0.00 C ATOM 13 C SER A 2 47.213 27.032 26.912 1.00 0.00 C ATOM 14 O SER A 2 48.421 27.177 27.115 1.00 0.00 O ATOM 15 CB SER A 2 45.442 28.141 28.304 1.00 0.00 C ATOM 16 OG SER A 2 44.395 27.184 28.166 1.00 0.00 O ATOM 0 H SER A 2 44.426 27.998 26.045 1.00 0.00 H new ATOM 0 HA SER A 2 46.899 29.127 27.028 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.090 27.860 29.134 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.019 29.116 28.546 1.00 0.00 H new ATOM 0 HG SER A 2 43.883 27.136 29.000 1.00 0.00 H new ATOM 22 N ASN A 3 46.677 25.850 26.577 1.00 0.00 N ATOM 23 CA ASN A 3 47.382 24.579 26.373 1.00 0.00 C ATOM 24 C ASN A 3 46.624 23.771 25.301 1.00 0.00 C ATOM 25 O ASN A 3 45.422 23.550 25.440 1.00 0.00 O ATOM 26 CB ASN A 3 47.453 23.829 27.714 1.00 0.00 C ATOM 27 CG ASN A 3 48.281 22.551 27.649 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.138 21.730 26.752 1.00 0.00 O ATOM 29 ND2 ASN A 3 49.160 22.333 28.603 1.00 0.00 N ATOM 0 H ASN A 3 45.672 25.751 26.432 1.00 0.00 H new ATOM 0 HA ASN A 3 48.402 24.740 26.025 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.877 24.490 28.470 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.442 23.582 28.038 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.721 21.481 28.595 1.00 0.00 H new ATOM 0 HD22 ASN A 3 49.281 23.016 29.351 1.00 0.00 H new ATOM 36 N LEU A 4 47.301 23.338 24.233 1.00 0.00 N ATOM 37 CA LEU A 4 46.661 22.613 23.127 1.00 0.00 C ATOM 38 C LEU A 4 45.807 21.407 23.577 1.00 0.00 C ATOM 39 O LEU A 4 44.718 21.223 23.041 1.00 0.00 O ATOM 40 CB LEU A 4 47.722 22.211 22.073 1.00 0.00 C ATOM 41 CG LEU A 4 47.112 21.878 20.694 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.644 23.142 19.958 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.148 21.184 19.812 1.00 0.00 C ATOM 0 H LEU A 4 48.304 23.478 24.109 1.00 0.00 H new ATOM 0 HA LEU A 4 45.948 23.300 22.671 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.439 23.024 21.959 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.277 21.346 22.437 1.00 0.00 H new ATOM 0 HG LEU A 4 46.257 21.228 20.876 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.221 22.865 18.992 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.886 23.650 20.554 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.492 23.809 19.805 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.705 20.955 18.843 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.006 21.841 19.673 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.473 20.260 20.290 1.00 0.00 H new ATOM 55 N SER A 5 46.282 20.618 24.547 1.00 0.00 N ATOM 56 CA SER A 5 45.565 19.437 25.057 1.00 0.00 C ATOM 57 C SER A 5 44.163 19.784 25.573 1.00 0.00 C ATOM 58 O SER A 5 43.176 19.266 25.061 1.00 0.00 O ATOM 59 CB SER A 5 46.390 18.714 26.126 1.00 0.00 C ATOM 60 OG SER A 5 46.667 19.545 27.243 1.00 0.00 O ATOM 0 H SER A 5 47.179 20.779 25.005 1.00 0.00 H new ATOM 0 HA SER A 5 45.429 18.757 24.216 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.851 17.827 26.460 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.328 18.372 25.689 1.00 0.00 H new ATOM 0 HG SER A 5 47.413 20.144 27.028 1.00 0.00 H new ATOM 66 N THR A 6 44.058 20.692 26.551 1.00 0.00 N ATOM 67 CA THR A 6 42.764 21.153 27.085 1.00 0.00 C ATOM 68 C THR A 6 41.943 21.934 26.057 1.00 0.00 C ATOM 69 O THR A 6 40.714 21.858 26.104 1.00 0.00 O ATOM 70 CB THR A 6 42.912 21.966 28.379 1.00 0.00 C ATOM 71 OG1 THR A 6 43.821 23.020 28.219 1.00 0.00 O ATOM 72 CG2 THR A 6 43.413 21.079 29.526 1.00 0.00 C ATOM 0 H THR A 6 44.865 21.129 26.996 1.00 0.00 H new ATOM 0 HA THR A 6 42.216 20.242 27.325 1.00 0.00 H new ATOM 0 HB THR A 6 41.925 22.365 28.614 1.00 0.00 H new ATOM 0 HG1 THR A 6 43.893 23.520 29.059 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.510 21.677 30.432 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.702 20.271 29.699 1.00 0.00 H new ATOM 0 HG23 THR A 6 44.383 20.658 29.263 1.00 0.00 H new ATOM 80 N CYS A 7 42.573 22.610 25.092 1.00 0.00 N ATOM 81 CA CYS A 7 41.843 23.321 24.048 1.00 0.00 C ATOM 82 C CYS A 7 41.111 22.325 23.129 1.00 0.00 C ATOM 83 O CYS A 7 39.917 22.501 22.885 1.00 0.00 O ATOM 84 CB CYS A 7 42.801 24.239 23.249 1.00 0.00 C ATOM 85 SG CYS A 7 43.399 25.654 24.228 1.00 0.00 S ATOM 0 H CYS A 7 43.588 22.678 25.015 1.00 0.00 H new ATOM 0 HA CYS A 7 41.089 23.955 24.513 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.654 23.655 22.904 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.288 24.608 22.361 1.00 0.00 H new ATOM 90 N VAL A 8 41.786 21.244 22.691 1.00 0.00 N ATOM 91 CA VAL A 8 41.193 20.164 21.883 1.00 0.00 C ATOM 92 C VAL A 8 40.096 19.474 22.676 1.00 0.00 C ATOM 93 O VAL A 8 38.988 19.298 22.164 1.00 0.00 O ATOM 94 CB VAL A 8 42.265 19.158 21.422 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.670 17.892 20.774 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.212 19.777 20.387 1.00 0.00 C ATOM 0 H VAL A 8 42.775 21.096 22.893 1.00 0.00 H new ATOM 0 HA VAL A 8 40.755 20.600 20.985 1.00 0.00 H new ATOM 0 HB VAL A 8 42.797 18.888 22.334 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.477 17.225 20.471 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.028 17.383 21.493 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.084 18.172 19.899 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.954 19.038 20.085 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.640 20.094 19.515 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.715 20.639 20.824 1.00 0.00 H new ATOM 106 N LEU A 9 40.370 19.109 23.937 1.00 0.00 N ATOM 107 CA LEU A 9 39.396 18.481 24.850 1.00 0.00 C ATOM 108 C LEU A 9 38.136 19.350 25.001 1.00 0.00 C ATOM 109 O LEU A 9 37.020 18.852 24.896 1.00 0.00 O ATOM 110 CB LEU A 9 40.101 18.241 26.195 1.00 0.00 C ATOM 111 CG LEU A 9 39.280 17.475 27.252 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.067 16.015 26.863 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.024 17.514 28.587 1.00 0.00 C ATOM 0 H LEU A 9 41.288 19.243 24.360 1.00 0.00 H new ATOM 0 HA LEU A 9 39.054 17.528 24.446 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.023 17.690 26.008 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.386 19.207 26.613 1.00 0.00 H new ATOM 0 HG LEU A 9 38.305 17.957 27.326 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.484 15.514 27.636 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.531 15.965 25.915 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.033 15.521 26.760 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.449 16.974 29.340 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.002 17.046 28.472 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.152 18.550 28.902 1.00 0.00 H new ATOM 125 N GLY A 10 38.317 20.661 25.175 1.00 0.00 N ATOM 126 CA GLY A 10 37.236 21.653 25.280 1.00 0.00 C ATOM 127 C GLY A 10 36.425 21.748 23.989 1.00 0.00 C ATOM 128 O GLY A 10 35.197 21.754 24.039 1.00 0.00 O ATOM 0 H GLY A 10 39.245 21.077 25.249 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.576 21.385 26.105 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.660 22.629 25.515 1.00 0.00 H new ATOM 132 N LYS A 11 37.085 21.791 22.824 1.00 0.00 N ATOM 133 CA LYS A 11 36.400 21.824 21.509 1.00 0.00 C ATOM 134 C LYS A 11 35.616 20.525 21.283 1.00 0.00 C ATOM 135 O LYS A 11 34.495 20.595 20.790 1.00 0.00 O ATOM 136 CB LYS A 11 37.401 22.093 20.379 1.00 0.00 C ATOM 137 CG LYS A 11 37.916 23.548 20.371 1.00 0.00 C ATOM 138 CD LYS A 11 36.870 24.563 19.872 1.00 0.00 C ATOM 139 CE LYS A 11 37.452 25.986 19.841 1.00 0.00 C ATOM 140 NZ LYS A 11 37.699 26.509 21.208 1.00 0.00 N ATOM 0 H LYS A 11 38.103 21.804 22.758 1.00 0.00 H new ATOM 0 HA LYS A 11 35.684 22.646 21.506 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.247 21.413 20.480 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.929 21.874 19.421 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.225 23.822 21.380 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.802 23.609 19.738 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.533 24.282 18.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.995 24.538 20.522 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.385 25.985 19.278 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.764 26.649 19.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.994 27.505 21.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.826 26.439 21.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.449 25.951 21.663 1.00 0.00 H new ATOM 154 N LEU A 12 36.180 19.370 21.658 1.00 0.00 N ATOM 155 CA LEU A 12 35.508 18.071 21.533 1.00 0.00 C ATOM 156 C LEU A 12 34.263 18.077 22.451 1.00 0.00 C ATOM 157 O LEU A 12 33.182 17.718 21.994 1.00 0.00 O ATOM 158 CB LEU A 12 36.501 16.955 21.892 1.00 0.00 C ATOM 159 CG LEU A 12 35.981 15.539 21.590 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.867 15.276 20.086 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.945 14.509 22.174 1.00 0.00 C ATOM 0 H LEU A 12 37.117 19.310 22.057 1.00 0.00 H new ATOM 0 HA LEU A 12 35.173 17.889 20.512 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.428 17.116 21.342 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.743 17.024 22.953 1.00 0.00 H new ATOM 0 HG LEU A 12 34.990 15.457 22.037 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.496 14.264 19.921 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.176 15.993 19.643 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.848 15.383 19.623 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.578 13.505 21.961 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.930 14.638 21.726 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.016 14.648 23.253 1.00 0.00 H new ATOM 173 N SER A 13 34.402 18.558 23.693 1.00 0.00 N ATOM 174 CA SER A 13 33.301 18.690 24.659 1.00 0.00 C ATOM 175 C SER A 13 32.215 19.619 24.094 1.00 0.00 C ATOM 176 O SER A 13 31.027 19.328 24.177 1.00 0.00 O ATOM 177 CB SER A 13 33.837 19.211 25.995 1.00 0.00 C ATOM 178 OG SER A 13 32.833 19.111 26.981 1.00 0.00 O ATOM 0 H SER A 13 35.299 18.873 24.063 1.00 0.00 H new ATOM 0 HA SER A 13 32.852 17.712 24.833 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.714 18.637 26.295 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.156 20.248 25.891 1.00 0.00 H new ATOM 0 HG SER A 13 33.179 19.444 27.835 1.00 0.00 H new ATOM 184 N GLN A 14 32.609 20.707 23.408 1.00 0.00 N ATOM 185 CA GLN A 14 31.688 21.645 22.757 1.00 0.00 C ATOM 186 C GLN A 14 30.875 20.946 21.648 1.00 0.00 C ATOM 187 O GLN A 14 29.724 21.324 21.428 1.00 0.00 O ATOM 188 CB GLN A 14 32.466 22.866 22.249 1.00 0.00 C ATOM 189 CG GLN A 14 31.550 24.022 21.813 1.00 0.00 C ATOM 190 CD GLN A 14 32.333 25.244 21.330 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.352 25.638 21.878 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.881 25.914 20.293 1.00 0.00 N ATOM 0 H GLN A 14 33.590 20.959 23.291 1.00 0.00 H new ATOM 0 HA GLN A 14 30.959 22.001 23.484 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.135 23.216 23.035 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.091 22.568 21.407 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.892 23.678 21.015 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.913 24.311 22.649 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.033 25.606 19.817 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.379 26.741 19.964 1.00 0.00 H new ATOM 201 N GLU A 15 31.427 19.940 20.952 1.00 0.00 N ATOM 202 CA GLU A 15 30.693 19.166 19.939 1.00 0.00 C ATOM 203 C GLU A 15 29.715 18.207 20.656 1.00 0.00 C ATOM 204 O GLU A 15 28.540 18.139 20.287 1.00 0.00 O ATOM 205 CB GLU A 15 31.602 18.368 18.986 1.00 0.00 C ATOM 206 CG GLU A 15 32.454 19.255 18.061 1.00 0.00 C ATOM 207 CD GLU A 15 32.611 18.669 16.640 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.121 17.524 16.503 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.187 19.377 15.690 1.00 0.00 O ATOM 0 H GLU A 15 32.394 19.640 21.076 1.00 0.00 H new ATOM 0 HA GLU A 15 30.159 19.882 19.315 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.263 17.732 19.575 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.985 17.708 18.376 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.998 20.243 17.992 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.441 19.390 18.504 1.00 0.00 H new ATOM 216 N LEU A 16 30.170 17.517 21.711 1.00 0.00 N ATOM 217 CA LEU A 16 29.356 16.613 22.537 1.00 0.00 C ATOM 218 C LEU A 16 28.165 17.347 23.184 1.00 0.00 C ATOM 219 O LEU A 16 27.047 16.859 23.119 1.00 0.00 O ATOM 220 CB LEU A 16 30.221 15.922 23.593 1.00 0.00 C ATOM 221 CG LEU A 16 31.314 14.988 23.041 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.202 14.491 24.186 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.730 13.768 22.324 1.00 0.00 C ATOM 0 H LEU A 16 31.140 17.573 22.022 1.00 0.00 H new ATOM 0 HA LEU A 16 28.942 15.848 21.881 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.696 16.687 24.207 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.571 15.345 24.250 1.00 0.00 H new ATOM 0 HG LEU A 16 31.891 15.569 22.322 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.973 13.831 23.788 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.672 15.343 24.678 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.594 13.945 24.908 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.541 13.141 21.953 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.118 13.195 23.021 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.115 14.098 21.487 1.00 0.00 H new ATOM 235 N HIS A 17 28.343 18.580 23.671 1.00 0.00 N ATOM 236 CA HIS A 17 27.253 19.367 24.247 1.00 0.00 C ATOM 237 C HIS A 17 26.098 19.607 23.239 1.00 0.00 C ATOM 238 O HIS A 17 24.934 19.394 23.590 1.00 0.00 O ATOM 239 CB HIS A 17 27.789 20.685 24.829 1.00 0.00 C ATOM 240 CG HIS A 17 28.487 20.504 26.164 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.119 19.629 27.165 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.582 21.198 26.613 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.965 19.801 28.192 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.856 20.766 27.916 1.00 0.00 N ATOM 0 H HIS A 17 29.245 19.057 23.676 1.00 0.00 H new ATOM 0 HA HIS A 17 26.824 18.785 25.063 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.485 21.133 24.119 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.962 21.385 24.950 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.342 18.969 27.130 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.134 21.944 26.060 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.933 19.240 29.114 1.00 0.00 H new ATOM 252 N LYS A 18 26.376 20.014 21.993 1.00 0.00 N ATOM 253 CA LYS A 18 25.311 20.185 20.971 1.00 0.00 C ATOM 254 C LYS A 18 24.703 18.844 20.525 1.00 0.00 C ATOM 255 O LYS A 18 23.590 18.823 20.010 1.00 0.00 O ATOM 256 CB LYS A 18 25.757 21.128 19.828 1.00 0.00 C ATOM 257 CG LYS A 18 27.101 20.822 19.162 1.00 0.00 C ATOM 258 CD LYS A 18 27.559 22.007 18.294 1.00 0.00 C ATOM 259 CE LYS A 18 28.998 21.794 17.800 1.00 0.00 C ATOM 260 NZ LYS A 18 29.398 22.836 16.825 1.00 0.00 N ATOM 0 H LYS A 18 27.316 20.231 21.662 1.00 0.00 H new ATOM 0 HA LYS A 18 24.474 20.703 21.439 1.00 0.00 H new ATOM 0 HB2 LYS A 18 24.986 21.115 19.058 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.797 22.143 20.222 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.851 20.612 19.924 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.012 19.927 18.547 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.889 22.120 17.441 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.500 22.930 18.870 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.681 21.808 18.649 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.083 20.810 17.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.374 22.662 16.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.761 22.806 16.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.340 23.772 17.274 1.00 0.00 H new ATOM 274 N LEU A 19 25.394 17.719 20.772 1.00 0.00 N ATOM 275 CA LEU A 19 24.927 16.365 20.475 1.00 0.00 C ATOM 276 C LEU A 19 23.955 15.926 21.598 1.00 0.00 C ATOM 277 O LEU A 19 22.979 15.219 21.332 1.00 0.00 O ATOM 278 CB LEU A 19 26.142 15.427 20.319 1.00 0.00 C ATOM 279 CG LEU A 19 25.824 13.953 19.989 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.219 13.789 18.592 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.116 13.132 20.054 1.00 0.00 C ATOM 0 H LEU A 19 26.321 17.733 21.197 1.00 0.00 H new ATOM 0 HA LEU A 19 24.381 16.326 19.532 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.783 15.824 19.532 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.718 15.455 21.244 1.00 0.00 H new ATOM 0 HG LEU A 19 25.095 13.605 20.721 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.013 12.735 18.406 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.291 14.357 18.528 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.922 14.158 17.845 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.897 12.090 19.822 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.832 13.522 19.331 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.540 13.199 21.056 1.00 0.00 H new ATOM 293 N GLN A 20 24.185 16.378 22.843 1.00 0.00 N ATOM 294 CA GLN A 20 23.336 16.107 24.015 1.00 0.00 C ATOM 295 C GLN A 20 21.992 16.837 23.909 1.00 0.00 C ATOM 296 O GLN A 20 20.958 16.247 24.188 1.00 0.00 O ATOM 297 CB GLN A 20 24.018 16.569 25.334 1.00 0.00 C ATOM 298 CG GLN A 20 25.229 15.731 25.781 1.00 0.00 C ATOM 299 CD GLN A 20 25.844 16.302 27.058 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.243 17.458 27.147 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.952 15.527 28.117 1.00 0.00 N ATOM 0 H GLN A 20 24.992 16.960 23.068 1.00 0.00 H new ATOM 0 HA GLN A 20 23.180 15.028 24.034 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.338 17.604 25.214 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.275 16.556 26.131 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.920 14.700 25.951 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.977 15.713 24.988 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.630 14.560 28.076 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.358 15.894 28.978 1.00 0.00 H new ATOM 310 N THR A 21 21.993 18.110 23.492 1.00 0.00 N ATOM 311 CA THR A 21 20.767 18.908 23.352 1.00 0.00 C ATOM 312 C THR A 21 19.921 18.599 22.109 1.00 0.00 C ATOM 313 O THR A 21 18.764 19.014 22.029 1.00 0.00 O ATOM 314 CB THR A 21 21.047 20.425 23.387 1.00 0.00 C ATOM 315 OG1 THR A 21 21.876 20.822 22.317 1.00 0.00 O ATOM 316 CG2 THR A 21 21.703 20.883 24.682 1.00 0.00 C ATOM 0 H THR A 21 22.843 18.616 23.242 1.00 0.00 H new ATOM 0 HA THR A 21 20.183 18.608 24.222 1.00 0.00 H new ATOM 0 HB THR A 21 20.067 20.894 23.306 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.033 21.788 22.366 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.873 21.959 24.643 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.050 20.649 25.523 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.656 20.369 24.809 1.00 0.00 H new ATOM 324 N TYR A 22 20.454 17.823 21.159 1.00 0.00 N ATOM 325 CA TYR A 22 19.783 17.421 19.908 1.00 0.00 C ATOM 326 C TYR A 22 18.296 17.005 20.083 1.00 0.00 C ATOM 327 O TYR A 22 17.481 17.553 19.344 1.00 0.00 O ATOM 328 CB TYR A 22 20.647 16.389 19.170 1.00 0.00 C ATOM 329 CG TYR A 22 20.122 15.967 17.809 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.196 16.856 16.714 1.00 0.00 C ATOM 331 CD2 TYR A 22 19.563 14.683 17.622 1.00 0.00 C ATOM 332 CE1 TYR A 22 19.706 16.477 15.449 1.00 0.00 C ATOM 333 CE2 TYR A 22 19.084 14.294 16.355 1.00 0.00 C ATOM 334 CZ TYR A 22 19.152 15.191 15.269 1.00 0.00 C ATOM 335 OH TYR A 22 18.684 14.807 14.054 1.00 0.00 O ATOM 0 H TYR A 22 21.397 17.442 21.238 1.00 0.00 H new ATOM 0 HA TYR A 22 19.703 18.304 19.274 1.00 0.00 H new ATOM 0 HB2 TYR A 22 21.649 16.800 19.045 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.742 15.502 19.797 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.632 17.835 16.848 1.00 0.00 H new ATOM 0 HD2 TYR A 22 19.503 13.997 18.454 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.754 17.168 14.620 1.00 0.00 H new ATOM 0 HE2 TYR A 22 18.665 13.309 16.216 1.00 0.00 H new ATOM 0 HH TYR A 22 18.339 13.891 14.111 1.00 0.00 H new ATOM 345 N PRO A 23 17.883 16.160 21.062 1.00 0.00 N ATOM 346 CA PRO A 23 16.478 15.779 21.302 1.00 0.00 C ATOM 347 C PRO A 23 15.515 16.931 21.708 1.00 0.00 C ATOM 348 O PRO A 23 14.344 16.672 22.010 1.00 0.00 O ATOM 349 CB PRO A 23 16.520 14.716 22.407 1.00 0.00 C ATOM 350 CG PRO A 23 17.947 14.175 22.361 1.00 0.00 C ATOM 351 CD PRO A 23 18.738 15.422 21.985 1.00 0.00 C ATOM 0 HA PRO A 23 16.062 15.426 20.358 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.290 15.147 23.381 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.790 13.927 22.227 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.261 13.765 23.321 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.060 13.381 21.623 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.972 16.019 22.866 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.687 15.159 21.517 1.00 0.00 H new ATOM 359 N ARG A 24 15.995 18.177 21.798 1.00 0.00 N ATOM 360 CA ARG A 24 15.191 19.376 22.151 1.00 0.00 C ATOM 361 C ARG A 24 15.482 20.583 21.232 1.00 0.00 C ATOM 362 O ARG A 24 14.542 21.292 20.906 1.00 0.00 O ATOM 363 CB ARG A 24 15.319 19.685 23.622 1.00 0.00 C ATOM 364 CG ARG A 24 14.239 20.640 24.167 1.00 0.00 C ATOM 365 CD ARG A 24 12.825 20.035 24.244 1.00 0.00 C ATOM 366 NE ARG A 24 12.574 19.255 25.474 1.00 0.00 N ATOM 367 CZ ARG A 24 12.467 17.942 25.612 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.738 17.092 24.655 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.060 17.443 26.746 1.00 0.00 N ATOM 0 H ARG A 24 16.976 18.396 21.625 1.00 0.00 H new ATOM 0 HA ARG A 24 14.142 19.145 21.967 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.277 18.751 24.182 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.300 20.123 23.805 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.534 20.969 25.164 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.206 21.528 23.535 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.092 20.839 24.180 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.668 19.391 23.379 1.00 0.00 H new ATOM 0 HE ARG A 24 12.469 19.800 26.330 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.050 17.431 23.745 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.637 16.090 24.819 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.826 18.063 27.521 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.976 16.433 26.858 1.00 0.00 H new ATOM 383 N THR A 25 16.724 20.727 20.734 1.00 0.00 N ATOM 384 CA THR A 25 17.298 21.762 19.830 1.00 0.00 C ATOM 385 C THR A 25 18.824 21.812 19.955 1.00 0.00 C ATOM 386 O THR A 25 19.368 21.845 21.061 1.00 0.00 O ATOM 387 CB THR A 25 16.650 23.145 19.902 1.00 0.00 C ATOM 388 OG1 THR A 25 17.133 23.938 18.839 1.00 0.00 O ATOM 389 CG2 THR A 25 16.903 23.885 21.225 1.00 0.00 C ATOM 0 H THR A 25 17.440 20.044 20.980 1.00 0.00 H new ATOM 0 HA THR A 25 17.042 21.431 18.824 1.00 0.00 H new ATOM 0 HB THR A 25 15.574 22.985 19.832 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.720 24.826 18.879 1.00 0.00 H new ATOM 0 HG21 THR A 25 16.411 24.857 21.198 1.00 0.00 H new ATOM 0 HG22 THR A 25 16.503 23.299 22.052 1.00 0.00 H new ATOM 0 HG23 THR A 25 17.975 24.024 21.365 1.00 0.00 H new ATOM 397 N ASN A 26 19.550 21.799 18.829 1.00 0.00 N ATOM 398 CA ASN A 26 21.018 21.809 18.760 1.00 0.00 C ATOM 399 C ASN A 26 21.674 23.166 18.428 1.00 0.00 C ATOM 400 O ASN A 26 22.899 23.248 18.397 1.00 0.00 O ATOM 401 CB ASN A 26 21.435 20.748 17.726 1.00 0.00 C ATOM 402 CG ASN A 26 21.146 21.154 16.289 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.295 21.979 15.991 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.842 20.581 15.336 1.00 0.00 N ATOM 0 H ASN A 26 19.115 21.781 17.907 1.00 0.00 H new ATOM 0 HA ASN A 26 21.380 21.590 19.764 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.501 20.549 17.831 1.00 0.00 H new ATOM 0 HB3 ASN A 26 20.914 19.816 17.944 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.670 20.826 14.361 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.555 19.891 15.570 1.00 0.00 H new ATOM 411 N THR A 27 20.890 24.215 18.175 1.00 0.00 N ATOM 412 CA THR A 27 21.390 25.554 17.794 1.00 0.00 C ATOM 413 C THR A 27 20.585 26.685 18.438 1.00 0.00 C ATOM 414 O THR A 27 19.453 26.482 18.874 1.00 0.00 O ATOM 415 CB THR A 27 21.406 25.711 16.254 1.00 0.00 C ATOM 416 OG1 THR A 27 20.205 25.249 15.682 1.00 0.00 O ATOM 417 CG2 THR A 27 22.539 24.924 15.587 1.00 0.00 C ATOM 0 H THR A 27 19.873 24.166 18.228 1.00 0.00 H new ATOM 0 HA THR A 27 22.409 25.631 18.172 1.00 0.00 H new ATOM 0 HB THR A 27 21.546 26.778 16.081 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.177 24.270 15.727 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.499 25.073 14.508 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.499 25.275 15.967 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.426 23.863 15.811 1.00 0.00 H new ATOM 425 N GLY A 28 21.162 27.890 18.492 1.00 0.00 N ATOM 426 CA GLY A 28 20.536 29.094 19.051 1.00 0.00 C ATOM 427 C GLY A 28 20.385 29.093 20.579 1.00 0.00 C ATOM 428 O GLY A 28 21.035 29.886 21.260 1.00 0.00 O ATOM 0 H GLY A 28 22.104 28.060 18.138 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.127 29.962 18.759 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.550 29.215 18.603 1.00 0.00 H new ATOM 432 N SER A 29 19.523 28.231 21.116 1.00 0.00 N ATOM 433 CA SER A 29 19.188 28.099 22.545 1.00 0.00 C ATOM 434 C SER A 29 20.265 27.358 23.365 1.00 0.00 C ATOM 435 O SER A 29 19.991 26.339 23.998 1.00 0.00 O ATOM 436 CB SER A 29 17.828 27.407 22.700 1.00 0.00 C ATOM 437 OG SER A 29 16.818 28.153 22.045 1.00 0.00 O ATOM 0 H SER A 29 19.008 27.566 20.539 1.00 0.00 H new ATOM 0 HA SER A 29 19.142 29.110 22.950 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.875 26.401 22.283 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.584 27.302 23.757 1.00 0.00 H new ATOM 0 HG SER A 29 15.956 27.699 22.150 1.00 0.00 H new ATOM 443 N GLY A 30 21.487 27.899 23.393 1.00 0.00 N ATOM 444 CA GLY A 30 22.610 27.345 24.151 1.00 0.00 C ATOM 445 C GLY A 30 23.949 27.963 23.736 1.00 0.00 C ATOM 446 O GLY A 30 24.329 27.892 22.565 1.00 0.00 O ATOM 0 H GLY A 30 21.726 28.748 22.881 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.447 27.516 25.215 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.649 26.266 24.003 1.00 0.00 H new ATOM 450 N THR A 31 24.666 28.582 24.681 1.00 0.00 N ATOM 451 CA THR A 31 25.981 29.180 24.427 1.00 0.00 C ATOM 452 C THR A 31 26.939 29.083 25.632 1.00 0.00 C ATOM 453 O THR A 31 26.679 29.694 26.666 1.00 0.00 O ATOM 454 CB THR A 31 25.846 30.630 23.912 1.00 0.00 C ATOM 455 OG1 THR A 31 27.130 31.115 23.589 1.00 0.00 O ATOM 456 CG2 THR A 31 25.179 31.643 24.847 1.00 0.00 C ATOM 0 H THR A 31 24.350 28.682 25.645 1.00 0.00 H new ATOM 0 HA THR A 31 26.442 28.585 23.638 1.00 0.00 H new ATOM 0 HB THR A 31 25.174 30.550 23.058 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.059 32.035 23.259 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.149 32.619 24.363 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.163 31.317 25.071 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.750 31.714 25.773 1.00 0.00 H new ATOM 464 N PRO A 32 28.049 28.318 25.540 1.00 0.00 N ATOM 465 CA PRO A 32 29.037 28.196 26.620 1.00 0.00 C ATOM 466 C PRO A 32 29.973 29.430 26.741 1.00 0.00 C ATOM 467 O PRO A 32 30.900 29.435 27.550 1.00 0.00 O ATOM 468 CB PRO A 32 29.808 26.913 26.290 1.00 0.00 C ATOM 469 CG PRO A 32 29.810 26.897 24.761 1.00 0.00 C ATOM 470 CD PRO A 32 28.457 27.510 24.398 1.00 0.00 C ATOM 0 HA PRO A 32 28.553 28.151 27.596 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.820 26.935 26.695 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.319 26.031 26.702 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.637 27.479 24.354 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.910 25.885 24.370 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.537 28.121 23.499 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.722 26.732 24.191 1.00 0.00 H new HETATM 478 N NH2 A 33 29.786 30.487 25.949 1.00 0.00 N TER 481 NH2 A 33