USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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= 0.952 K(o=2.1,f=-3.2) USER MOD Set 1.2: A 27 THR OG1 : rot -59:sc= 1.16 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 1.02 K(o=2.1,f=-7!) USER MOD Set 2.2: A 20 GLN : amide:sc= 1.05 K(o=2.1,f=-2.5) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.2 X(o=2.5,f=2.3) USER MOD Set 3.2: A 5 SER OG : rot -89:sc= 0.674 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.59 USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.0698 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.122 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 79:sc= 1.24 USER MOD Single : A 14 GLN : amide:sc= -0.133 K(o=-0.13,f=-0.83) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00436 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 43.978 30.311 22.755 1.00 0.00 N ATOM 2 CA CYS A 1 44.140 28.974 23.382 1.00 0.00 C ATOM 3 C CYS A 1 45.454 28.965 24.180 1.00 0.00 C ATOM 4 O CYS A 1 46.418 29.583 23.730 1.00 0.00 O ATOM 5 CB CYS A 1 44.123 27.862 22.333 1.00 0.00 C ATOM 6 SG CYS A 1 44.769 26.245 22.855 1.00 0.00 S ATOM 0 H1 CYS A 1 43.446 30.216 21.866 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.460 30.938 23.403 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.915 30.717 22.556 1.00 0.00 H new ATOM 0 HA CYS A 1 43.303 28.784 24.054 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.095 27.726 21.996 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.699 28.197 21.471 1.00 0.00 H new ATOM 11 N SER A 2 45.493 28.315 25.356 1.00 0.00 N ATOM 12 CA SER A 2 46.698 28.146 26.201 1.00 0.00 C ATOM 13 C SER A 2 47.520 26.944 25.751 1.00 0.00 C ATOM 14 O SER A 2 48.549 27.096 25.100 1.00 0.00 O ATOM 15 CB SER A 2 46.299 28.083 27.682 1.00 0.00 C ATOM 16 OG SER A 2 45.262 27.124 27.884 1.00 0.00 O ATOM 0 H SER A 2 44.665 27.878 25.761 1.00 0.00 H new ATOM 0 HA SER A 2 47.346 29.014 26.081 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.167 27.820 28.287 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.963 29.065 28.016 1.00 0.00 H new ATOM 0 HG SER A 2 45.022 27.097 28.834 1.00 0.00 H new ATOM 22 N ASN A 3 47.050 25.727 26.054 1.00 0.00 N ATOM 23 CA ASN A 3 47.702 24.441 25.672 1.00 0.00 C ATOM 24 C ASN A 3 46.799 23.699 24.672 1.00 0.00 C ATOM 25 O ASN A 3 45.700 23.275 25.025 1.00 0.00 O ATOM 26 CB ASN A 3 48.012 23.585 26.887 1.00 0.00 C ATOM 27 CG ASN A 3 48.414 22.182 26.447 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.184 21.985 25.523 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.821 21.157 26.998 1.00 0.00 N ATOM 0 H ASN A 3 46.188 25.592 26.583 1.00 0.00 H new ATOM 0 HA ASN A 3 48.660 24.656 25.198 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.817 24.038 27.466 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.140 23.535 27.539 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.006 20.215 26.654 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.173 21.299 27.773 1.00 0.00 H new ATOM 36 N LEU A 4 47.327 23.423 23.468 1.00 0.00 N ATOM 37 CA LEU A 4 46.628 22.741 22.365 1.00 0.00 C ATOM 38 C LEU A 4 45.964 21.426 22.750 1.00 0.00 C ATOM 39 O LEU A 4 44.781 21.265 22.465 1.00 0.00 O ATOM 40 CB LEU A 4 47.561 22.629 21.157 1.00 0.00 C ATOM 41 CG LEU A 4 47.885 23.970 20.477 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.026 23.797 19.466 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.681 24.548 19.717 1.00 0.00 C ATOM 0 H LEU A 4 48.285 23.677 23.227 1.00 0.00 H new ATOM 0 HA LEU A 4 45.777 23.363 22.086 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.493 22.163 21.476 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.106 21.964 20.423 1.00 0.00 H new ATOM 0 HG LEU A 4 48.167 24.654 21.277 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.242 24.755 18.994 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.917 23.437 19.981 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.731 23.076 18.704 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.962 25.494 19.255 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.368 23.846 18.944 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.858 24.714 20.412 1.00 0.00 H new ATOM 55 N SER A 5 46.640 20.497 23.451 1.00 0.00 N ATOM 56 CA SER A 5 46.031 19.200 23.807 1.00 0.00 C ATOM 57 C SER A 5 44.829 19.420 24.740 1.00 0.00 C ATOM 58 O SER A 5 43.799 18.752 24.590 1.00 0.00 O ATOM 59 CB SER A 5 47.042 18.200 24.383 1.00 0.00 C ATOM 60 OG SER A 5 47.768 18.707 25.492 1.00 0.00 O ATOM 0 H SER A 5 47.598 20.617 23.780 1.00 0.00 H new ATOM 0 HA SER A 5 45.671 18.741 22.886 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.515 17.296 24.686 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.744 17.912 23.600 1.00 0.00 H new ATOM 0 HG SER A 5 48.576 19.161 25.174 1.00 0.00 H new ATOM 66 N THR A 6 44.907 20.377 25.681 1.00 0.00 N ATOM 67 CA THR A 6 43.802 20.718 26.588 1.00 0.00 C ATOM 68 C THR A 6 42.673 21.383 25.793 1.00 0.00 C ATOM 69 O THR A 6 41.499 21.090 26.011 1.00 0.00 O ATOM 70 CB THR A 6 44.271 21.627 27.737 1.00 0.00 C ATOM 71 OG1 THR A 6 45.351 21.020 28.424 1.00 0.00 O ATOM 72 CG2 THR A 6 43.182 21.872 28.793 1.00 0.00 C ATOM 0 H THR A 6 45.745 20.938 25.833 1.00 0.00 H new ATOM 0 HA THR A 6 43.431 19.798 27.039 1.00 0.00 H new ATOM 0 HB THR A 6 44.547 22.572 27.270 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.645 21.605 29.153 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.574 22.520 29.577 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.321 22.349 28.324 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.877 20.920 29.228 1.00 0.00 H new ATOM 80 N CYS A 7 43.006 22.272 24.846 1.00 0.00 N ATOM 81 CA CYS A 7 42.011 22.952 23.976 1.00 0.00 C ATOM 82 C CYS A 7 41.256 21.930 23.089 1.00 0.00 C ATOM 83 O CYS A 7 40.035 22.046 22.961 1.00 0.00 O ATOM 84 CB CYS A 7 42.689 24.004 23.143 1.00 0.00 C ATOM 85 SG CYS A 7 43.374 25.406 24.081 1.00 0.00 S ATOM 0 H CYS A 7 43.970 22.546 24.655 1.00 0.00 H new ATOM 0 HA CYS A 7 41.270 23.440 24.609 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.495 23.535 22.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.973 24.388 22.416 1.00 0.00 H new ATOM 90 N VAL A 8 41.937 20.881 22.593 1.00 0.00 N ATOM 91 CA VAL A 8 41.352 19.794 21.781 1.00 0.00 C ATOM 92 C VAL A 8 40.326 19.034 22.653 1.00 0.00 C ATOM 93 O VAL A 8 39.146 19.010 22.283 1.00 0.00 O ATOM 94 CB VAL A 8 42.453 18.831 21.277 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.941 17.463 20.812 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.177 19.461 20.077 1.00 0.00 C ATOM 0 H VAL A 8 42.938 20.761 22.749 1.00 0.00 H new ATOM 0 HA VAL A 8 40.858 20.215 20.905 1.00 0.00 H new ATOM 0 HB VAL A 8 43.104 18.672 22.137 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.781 16.855 20.476 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.438 16.962 21.639 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.239 17.598 19.989 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.953 18.782 19.723 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.461 19.644 19.276 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.632 20.404 20.380 1.00 0.00 H new ATOM 106 N LEU A 9 40.735 18.516 23.821 1.00 0.00 N ATOM 107 CA LEU A 9 39.810 17.802 24.737 1.00 0.00 C ATOM 108 C LEU A 9 38.684 18.734 25.219 1.00 0.00 C ATOM 109 O LEU A 9 37.544 18.285 25.302 1.00 0.00 O ATOM 110 CB LEU A 9 40.569 17.240 25.900 1.00 0.00 C ATOM 111 CG LEU A 9 41.513 16.070 25.572 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.353 15.692 26.797 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.752 14.820 25.133 1.00 0.00 C ATOM 0 H LEU A 9 41.695 18.574 24.160 1.00 0.00 H new ATOM 0 HA LEU A 9 39.350 16.979 24.190 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.155 18.041 26.351 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.853 16.907 26.652 1.00 0.00 H new ATOM 0 HG LEU A 9 42.148 16.413 24.755 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.014 14.863 26.543 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.950 16.550 27.108 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.694 15.394 27.612 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.460 14.022 24.912 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.084 14.501 25.933 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.168 15.044 24.240 1.00 0.00 H new ATOM 125 N GLY A 10 38.946 20.057 25.326 1.00 0.00 N ATOM 126 CA GLY A 10 37.963 21.052 25.727 1.00 0.00 C ATOM 127 C GLY A 10 36.878 21.156 24.626 1.00 0.00 C ATOM 128 O GLY A 10 35.702 21.062 24.976 1.00 0.00 O ATOM 0 H GLY A 10 39.865 20.455 25.130 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.510 20.772 26.678 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.444 22.019 25.875 1.00 0.00 H new ATOM 132 N LYS A 11 37.229 21.417 23.361 1.00 0.00 N ATOM 133 CA LYS A 11 36.248 21.551 22.274 1.00 0.00 C ATOM 134 C LYS A 11 35.515 20.234 22.075 1.00 0.00 C ATOM 135 O LYS A 11 34.290 20.242 21.919 1.00 0.00 O ATOM 136 CB LYS A 11 36.863 22.092 20.969 1.00 0.00 C ATOM 137 CG LYS A 11 37.032 23.617 20.953 1.00 0.00 C ATOM 138 CD LYS A 11 35.691 24.362 21.084 1.00 0.00 C ATOM 139 CE LYS A 11 35.743 25.873 20.814 1.00 0.00 C ATOM 140 NZ LYS A 11 36.586 26.597 21.797 1.00 0.00 N ATOM 0 H LYS A 11 38.196 21.541 23.062 1.00 0.00 H new ATOM 0 HA LYS A 11 35.520 22.306 22.571 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.836 21.626 20.816 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.232 21.796 20.131 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.690 23.915 21.769 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.520 23.915 20.025 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.977 23.912 20.394 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.305 24.204 22.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.131 26.046 19.810 1.00 0.00 H new ATOM 0 HE3 LYS A 11 34.732 26.278 20.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.588 27.612 21.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.203 26.456 22.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.559 26.231 21.756 1.00 0.00 H new ATOM 154 N LEU A 12 36.192 19.066 22.149 1.00 0.00 N ATOM 155 CA LEU A 12 35.532 17.751 22.007 1.00 0.00 C ATOM 156 C LEU A 12 34.533 17.553 23.162 1.00 0.00 C ATOM 157 O LEU A 12 33.434 17.050 22.941 1.00 0.00 O ATOM 158 CB LEU A 12 36.547 16.616 21.915 1.00 0.00 C ATOM 159 CG LEU A 12 37.401 16.625 20.635 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.371 15.436 20.659 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.575 16.526 19.346 1.00 0.00 C ATOM 0 H LEU A 12 37.198 19.009 22.307 1.00 0.00 H new ATOM 0 HA LEU A 12 34.979 17.731 21.068 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.210 16.667 22.779 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.017 15.666 21.976 1.00 0.00 H new ATOM 0 HG LEU A 12 37.923 17.582 20.627 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.976 15.442 19.752 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.021 15.515 21.530 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.805 14.506 20.711 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.242 16.538 18.484 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.004 15.597 19.350 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.891 17.372 19.287 1.00 0.00 H new ATOM 173 N SER A 13 34.846 18.023 24.374 1.00 0.00 N ATOM 174 CA SER A 13 33.942 17.952 25.552 1.00 0.00 C ATOM 175 C SER A 13 32.727 18.853 25.291 1.00 0.00 C ATOM 176 O SER A 13 31.605 18.476 25.612 1.00 0.00 O ATOM 177 CB SER A 13 34.628 18.343 26.847 1.00 0.00 C ATOM 178 OG SER A 13 35.713 17.467 27.128 1.00 0.00 O ATOM 0 H SER A 13 35.740 18.470 24.578 1.00 0.00 H new ATOM 0 HA SER A 13 33.630 16.915 25.678 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.991 19.368 26.776 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.910 18.315 27.667 1.00 0.00 H new ATOM 0 HG SER A 13 36.489 17.724 26.588 1.00 0.00 H new ATOM 184 N GLN A 14 32.944 20.039 24.713 1.00 0.00 N ATOM 185 CA GLN A 14 31.881 20.993 24.375 1.00 0.00 C ATOM 186 C GLN A 14 30.948 20.348 23.290 1.00 0.00 C ATOM 187 O GLN A 14 29.733 20.561 23.342 1.00 0.00 O ATOM 188 CB GLN A 14 32.523 22.293 23.856 1.00 0.00 C ATOM 189 CG GLN A 14 31.580 23.500 23.974 1.00 0.00 C ATOM 190 CD GLN A 14 32.172 24.811 23.432 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.374 25.032 23.353 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.345 25.742 23.001 1.00 0.00 N ATOM 0 H GLN A 14 33.876 20.369 24.463 1.00 0.00 H new ATOM 0 HA GLN A 14 31.280 21.231 25.252 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.436 22.493 24.416 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.811 22.161 22.813 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.657 23.281 23.437 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.314 23.639 25.022 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.337 25.592 23.051 1.00 0.00 H new ATOM 0 HE22 GLN A 14 31.713 26.613 22.617 1.00 0.00 H new ATOM 201 N GLU A 15 31.506 19.532 22.381 1.00 0.00 N ATOM 202 CA GLU A 15 30.782 18.807 21.338 1.00 0.00 C ATOM 203 C GLU A 15 29.978 17.648 21.991 1.00 0.00 C ATOM 204 O GLU A 15 28.786 17.499 21.702 1.00 0.00 O ATOM 205 CB GLU A 15 31.769 18.327 20.248 1.00 0.00 C ATOM 206 CG GLU A 15 31.210 18.549 18.841 1.00 0.00 C ATOM 207 CD GLU A 15 32.278 18.404 17.745 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.994 17.377 17.758 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.380 19.314 16.878 1.00 0.00 O ATOM 0 H GLU A 15 32.510 19.356 22.356 1.00 0.00 H new ATOM 0 HA GLU A 15 30.065 19.459 20.839 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.714 18.860 20.352 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.983 17.268 20.392 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.408 17.834 18.657 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.770 19.544 18.783 1.00 0.00 H new ATOM 216 N LEU A 16 30.587 16.878 22.926 1.00 0.00 N ATOM 217 CA LEU A 16 29.957 15.773 23.658 1.00 0.00 C ATOM 218 C LEU A 16 28.809 16.277 24.537 1.00 0.00 C ATOM 219 O LEU A 16 27.762 15.632 24.592 1.00 0.00 O ATOM 220 CB LEU A 16 31.005 15.084 24.561 1.00 0.00 C ATOM 221 CG LEU A 16 31.943 14.113 23.842 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.101 13.746 24.765 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.223 12.817 23.464 1.00 0.00 C ATOM 0 H LEU A 16 31.561 17.021 23.193 1.00 0.00 H new ATOM 0 HA LEU A 16 29.561 15.068 22.927 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.606 15.853 25.046 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.483 14.543 25.350 1.00 0.00 H new ATOM 0 HG LEU A 16 32.298 14.608 22.938 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.769 13.054 24.253 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.650 14.648 25.036 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.712 13.274 25.667 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.918 12.150 22.955 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.849 12.332 24.366 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.388 13.045 22.802 1.00 0.00 H new ATOM 235 N HIS A 17 28.936 17.459 25.157 1.00 0.00 N ATOM 236 CA HIS A 17 27.843 18.028 25.951 1.00 0.00 C ATOM 237 C HIS A 17 26.654 18.449 25.091 1.00 0.00 C ATOM 238 O HIS A 17 25.509 18.070 25.338 1.00 0.00 O ATOM 239 CB HIS A 17 28.354 19.154 26.859 1.00 0.00 C ATOM 240 CG HIS A 17 27.454 19.469 28.034 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.506 18.641 28.591 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.498 20.599 28.812 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.978 19.256 29.659 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.559 20.451 29.843 1.00 0.00 N ATOM 0 H HIS A 17 29.778 18.034 25.123 1.00 0.00 H new ATOM 0 HA HIS A 17 27.463 17.240 26.601 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.340 18.881 27.235 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.480 20.057 26.261 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.248 17.715 28.249 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.142 21.452 28.657 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.196 18.848 30.282 1.00 0.00 H new ATOM 252 N LYS A 18 26.884 19.218 23.992 1.00 0.00 N ATOM 253 CA LYS A 18 25.785 19.631 23.080 1.00 0.00 C ATOM 254 C LYS A 18 25.105 18.430 22.403 1.00 0.00 C ATOM 255 O LYS A 18 23.963 18.543 21.975 1.00 0.00 O ATOM 256 CB LYS A 18 26.202 20.758 22.128 1.00 0.00 C ATOM 257 CG LYS A 18 27.184 20.383 21.013 1.00 0.00 C ATOM 258 CD LYS A 18 27.610 21.596 20.151 1.00 0.00 C ATOM 259 CE LYS A 18 28.651 21.167 19.104 1.00 0.00 C ATOM 260 NZ LYS A 18 28.993 22.235 18.128 1.00 0.00 N ATOM 0 H LYS A 18 27.806 19.559 23.720 1.00 0.00 H new ATOM 0 HA LYS A 18 25.003 20.076 23.695 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.302 21.166 21.667 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.647 21.558 22.720 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.071 19.929 21.455 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.726 19.630 20.371 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.738 22.022 19.654 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.026 22.376 20.789 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.560 20.851 19.616 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.273 20.300 18.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.699 21.876 17.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.136 22.522 17.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.383 23.055 18.634 1.00 0.00 H new ATOM 274 N LEU A 19 25.780 17.281 22.297 1.00 0.00 N ATOM 275 CA LEU A 19 25.231 16.050 21.715 1.00 0.00 C ATOM 276 C LEU A 19 24.036 15.526 22.561 1.00 0.00 C ATOM 277 O LEU A 19 23.145 14.903 21.991 1.00 0.00 O ATOM 278 CB LEU A 19 26.366 15.021 21.602 1.00 0.00 C ATOM 279 CG LEU A 19 26.005 13.642 21.029 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.608 13.699 19.550 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.223 12.718 21.162 1.00 0.00 C ATOM 0 H LEU A 19 26.742 17.178 22.619 1.00 0.00 H new ATOM 0 HA LEU A 19 24.835 16.244 20.718 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.152 15.451 20.980 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.790 14.874 22.595 1.00 0.00 H new ATOM 0 HG LEU A 19 25.148 13.272 21.592 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.364 12.696 19.200 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.739 14.346 19.431 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.438 14.095 18.965 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.980 11.735 20.759 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.062 13.140 20.609 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.494 12.622 22.213 1.00 0.00 H new ATOM 293 N GLN A 20 24.015 15.825 23.878 1.00 0.00 N ATOM 294 CA GLN A 20 22.934 15.435 24.777 1.00 0.00 C ATOM 295 C GLN A 20 21.689 16.337 24.578 1.00 0.00 C ATOM 296 O GLN A 20 20.581 15.822 24.706 1.00 0.00 O ATOM 297 CB GLN A 20 23.414 15.547 26.237 1.00 0.00 C ATOM 298 CG GLN A 20 24.585 14.606 26.600 1.00 0.00 C ATOM 299 CD GLN A 20 25.206 14.928 27.965 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.718 16.017 28.177 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.155 14.035 28.932 1.00 0.00 N ATOM 0 H GLN A 20 24.759 16.348 24.340 1.00 0.00 H new ATOM 0 HA GLN A 20 22.656 14.406 24.550 1.00 0.00 H new ATOM 0 HB2 GLN A 20 23.719 16.576 26.428 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.575 15.335 26.899 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.230 13.576 26.602 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.354 14.677 25.831 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.729 13.124 28.763 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.541 14.255 29.850 1.00 0.00 H new ATOM 310 N THR A 21 21.846 17.645 24.281 1.00 0.00 N ATOM 311 CA THR A 21 20.736 18.593 24.035 1.00 0.00 C ATOM 312 C THR A 21 20.285 18.627 22.569 1.00 0.00 C ATOM 313 O THR A 21 19.128 18.976 22.299 1.00 0.00 O ATOM 314 CB THR A 21 21.124 20.010 24.479 1.00 0.00 C ATOM 315 OG1 THR A 21 22.367 20.385 23.950 1.00 0.00 O ATOM 316 CG2 THR A 21 21.221 20.078 26.004 1.00 0.00 C ATOM 0 H THR A 21 22.765 18.081 24.204 1.00 0.00 H new ATOM 0 HA THR A 21 19.896 18.231 24.628 1.00 0.00 H new ATOM 0 HB THR A 21 20.352 20.687 24.113 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.589 21.292 24.247 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.497 21.088 26.306 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.257 19.819 26.442 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.978 19.376 26.352 1.00 0.00 H new ATOM 324 N TYR A 22 21.080 18.078 21.647 1.00 0.00 N ATOM 325 CA TYR A 22 20.823 17.956 20.203 1.00 0.00 C ATOM 326 C TYR A 22 19.412 17.429 19.851 1.00 0.00 C ATOM 327 O TYR A 22 18.750 18.049 19.006 1.00 0.00 O ATOM 328 CB TYR A 22 21.959 17.139 19.556 1.00 0.00 C ATOM 329 CG TYR A 22 21.856 16.908 18.060 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.974 17.998 17.175 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.700 15.603 17.549 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.933 17.786 15.778 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.668 15.389 16.158 1.00 0.00 C ATOM 334 CZ TYR A 22 21.778 16.477 15.272 1.00 0.00 C ATOM 335 OH TYR A 22 21.776 16.252 13.936 1.00 0.00 O ATOM 0 H TYR A 22 21.983 17.679 21.903 1.00 0.00 H new ATOM 0 HA TYR A 22 20.824 18.960 19.778 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.903 17.645 19.759 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.005 16.168 20.049 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.096 18.998 17.565 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.605 14.767 18.226 1.00 0.00 H new ATOM 0 HE1 TYR A 22 22.020 18.622 15.100 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.559 14.387 15.770 1.00 0.00 H new ATOM 0 HH TYR A 22 21.660 15.294 13.766 1.00 0.00 H new ATOM 345 N PRO A 23 18.836 16.395 20.527 1.00 0.00 N ATOM 346 CA PRO A 23 17.474 15.892 20.268 1.00 0.00 C ATOM 347 C PRO A 23 16.339 16.908 20.535 1.00 0.00 C ATOM 348 O PRO A 23 15.172 16.584 20.279 1.00 0.00 O ATOM 349 CB PRO A 23 17.299 14.671 21.183 1.00 0.00 C ATOM 350 CG PRO A 23 18.725 14.217 21.480 1.00 0.00 C ATOM 351 CD PRO A 23 19.470 15.538 21.525 1.00 0.00 C ATOM 0 HA PRO A 23 17.389 15.664 19.206 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.766 14.932 22.097 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.725 13.885 20.692 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.794 13.677 22.424 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.113 13.555 20.705 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.410 15.985 22.517 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.528 15.397 21.302 1.00 0.00 H new ATOM 359 N ARG A 24 16.628 18.114 21.051 1.00 0.00 N ATOM 360 CA ARG A 24 15.637 19.182 21.289 1.00 0.00 C ATOM 361 C ARG A 24 16.052 20.538 20.722 1.00 0.00 C ATOM 362 O ARG A 24 15.177 21.320 20.366 1.00 0.00 O ATOM 363 CB ARG A 24 15.306 19.256 22.803 1.00 0.00 C ATOM 364 CG ARG A 24 14.003 20.013 23.126 1.00 0.00 C ATOM 365 CD ARG A 24 12.759 19.215 22.715 1.00 0.00 C ATOM 366 NE ARG A 24 11.521 20.020 22.811 1.00 0.00 N ATOM 367 CZ ARG A 24 10.408 19.842 22.122 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.284 18.880 21.250 1.00 0.00 N ATOM 369 NH2 ARG A 24 9.386 20.628 22.306 1.00 0.00 N ATOM 0 H ARG A 24 17.575 18.381 21.320 1.00 0.00 H new ATOM 0 HA ARG A 24 14.733 18.919 20.740 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.232 18.243 23.198 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.133 19.741 23.322 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.962 20.224 24.195 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.004 20.974 22.611 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.880 18.858 21.692 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.668 18.334 23.351 1.00 0.00 H new ATOM 0 HE ARG A 24 11.528 20.792 23.478 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.060 18.239 21.084 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.411 18.769 20.734 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.442 21.387 22.985 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.530 20.485 21.771 1.00 0.00 H new ATOM 383 N THR A 25 17.351 20.819 20.598 1.00 0.00 N ATOM 384 CA THR A 25 17.874 22.064 20.005 1.00 0.00 C ATOM 385 C THR A 25 19.237 21.840 19.348 1.00 0.00 C ATOM 386 O THR A 25 20.107 21.169 19.902 1.00 0.00 O ATOM 387 CB THR A 25 17.946 23.208 21.052 1.00 0.00 C ATOM 388 OG1 THR A 25 18.403 24.374 20.410 1.00 0.00 O ATOM 389 CG2 THR A 25 18.851 22.944 22.246 1.00 0.00 C ATOM 0 H THR A 25 18.085 20.182 20.910 1.00 0.00 H new ATOM 0 HA THR A 25 17.174 22.369 19.228 1.00 0.00 H new ATOM 0 HB THR A 25 16.936 23.303 21.452 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.452 25.107 21.059 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.830 23.804 22.916 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.501 22.060 22.779 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.871 22.779 21.900 1.00 0.00 H new ATOM 397 N ASN A 26 19.440 22.414 18.156 1.00 0.00 N ATOM 398 CA ASN A 26 20.694 22.326 17.396 1.00 0.00 C ATOM 399 C ASN A 26 21.191 23.719 16.940 1.00 0.00 C ATOM 400 O ASN A 26 22.396 23.954 16.875 1.00 0.00 O ATOM 401 CB ASN A 26 20.550 21.323 16.250 1.00 0.00 C ATOM 402 CG ASN A 26 19.571 21.740 15.158 1.00 0.00 C ATOM 403 OD1 ASN A 26 19.725 22.760 14.510 1.00 0.00 O ATOM 404 ND2 ASN A 26 18.530 20.980 14.914 1.00 0.00 N ATOM 0 H ASN A 26 18.723 22.964 17.683 1.00 0.00 H new ATOM 0 HA ASN A 26 21.476 21.946 18.053 1.00 0.00 H new ATOM 0 HB2 ASN A 26 21.530 21.164 15.799 1.00 0.00 H new ATOM 0 HB3 ASN A 26 20.229 20.366 16.661 1.00 0.00 H new ATOM 0 HD21 ASN A 26 17.863 21.246 14.190 1.00 0.00 H new ATOM 0 HD22 ASN A 26 18.388 20.123 15.448 1.00 0.00 H new ATOM 411 N THR A 27 20.263 24.652 16.716 1.00 0.00 N ATOM 412 CA THR A 27 20.442 26.048 16.294 1.00 0.00 C ATOM 413 C THR A 27 19.319 26.902 16.889 1.00 0.00 C ATOM 414 O THR A 27 18.294 26.398 17.340 1.00 0.00 O ATOM 415 CB THR A 27 20.416 26.175 14.752 1.00 0.00 C ATOM 416 OG1 THR A 27 19.336 25.461 14.200 1.00 0.00 O ATOM 417 CG2 THR A 27 21.694 25.654 14.095 1.00 0.00 C ATOM 0 H THR A 27 19.274 24.431 16.836 1.00 0.00 H new ATOM 0 HA THR A 27 21.412 26.393 16.651 1.00 0.00 H new ATOM 0 HB THR A 27 20.318 27.242 14.552 1.00 0.00 H new ATOM 0 HG1 THR A 27 19.413 24.514 14.439 1.00 0.00 H new ATOM 0 HG21 THR A 27 21.620 25.768 13.014 1.00 0.00 H new ATOM 0 HG22 THR A 27 22.549 26.222 14.462 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.826 24.600 14.340 1.00 0.00 H new ATOM 425 N GLY A 28 19.477 28.217 16.910 1.00 0.00 N ATOM 426 CA GLY A 28 18.512 29.161 17.486 1.00 0.00 C ATOM 427 C GLY A 28 18.745 29.605 18.928 1.00 0.00 C ATOM 428 O GLY A 28 19.402 30.635 19.148 1.00 0.00 O ATOM 0 H GLY A 28 20.299 28.676 16.518 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.494 30.051 16.857 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.522 28.709 17.428 1.00 0.00 H new ATOM 432 N SER A 29 18.193 28.921 19.936 1.00 0.00 N ATOM 433 CA SER A 29 18.347 29.246 21.363 1.00 0.00 C ATOM 434 C SER A 29 19.441 28.465 22.084 1.00 0.00 C ATOM 435 O SER A 29 19.543 27.266 21.858 1.00 0.00 O ATOM 436 CB SER A 29 17.023 28.997 22.063 1.00 0.00 C ATOM 437 OG SER A 29 15.994 29.856 21.584 1.00 0.00 O ATOM 0 H SER A 29 17.608 28.100 19.779 1.00 0.00 H new ATOM 0 HA SER A 29 18.650 30.292 21.405 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.725 27.959 21.916 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.147 29.144 23.136 1.00 0.00 H new ATOM 0 HG SER A 29 15.159 29.662 22.059 1.00 0.00 H new ATOM 443 N GLY A 30 20.170 29.172 22.964 1.00 0.00 N ATOM 444 CA GLY A 30 21.291 28.642 23.733 1.00 0.00 C ATOM 445 C GLY A 30 22.632 29.231 23.251 1.00 0.00 C ATOM 446 O GLY A 30 23.005 29.042 22.093 1.00 0.00 O ATOM 0 H GLY A 30 19.984 30.156 23.160 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.150 28.871 24.789 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.315 27.556 23.642 1.00 0.00 H new ATOM 450 N THR A 31 23.354 29.961 24.118 1.00 0.00 N ATOM 451 CA THR A 31 24.667 30.549 23.783 1.00 0.00 C ATOM 452 C THR A 31 25.671 30.410 24.940 1.00 0.00 C ATOM 453 O THR A 31 25.322 30.734 26.075 1.00 0.00 O ATOM 454 CB THR A 31 24.526 32.001 23.299 1.00 0.00 C ATOM 455 OG1 THR A 31 25.792 32.469 22.902 1.00 0.00 O ATOM 456 CG2 THR A 31 23.967 32.995 24.318 1.00 0.00 C ATOM 0 H THR A 31 23.047 30.161 25.070 1.00 0.00 H new ATOM 0 HA THR A 31 25.078 29.977 22.951 1.00 0.00 H new ATOM 0 HB THR A 31 23.799 31.957 22.488 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.715 33.395 22.589 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.912 33.986 23.867 1.00 0.00 H new ATOM 0 HG22 THR A 31 22.970 32.680 24.624 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.621 33.029 25.190 1.00 0.00 H new ATOM 464 N PRO A 32 26.933 29.985 24.699 1.00 0.00 N ATOM 465 CA PRO A 32 27.973 29.854 25.735 1.00 0.00 C ATOM 466 C PRO A 32 28.381 31.130 26.510 1.00 0.00 C ATOM 467 O PRO A 32 29.163 31.038 27.458 1.00 0.00 O ATOM 468 CB PRO A 32 29.214 29.293 25.015 1.00 0.00 C ATOM 469 CG PRO A 32 28.656 28.640 23.756 1.00 0.00 C ATOM 470 CD PRO A 32 27.476 29.556 23.414 1.00 0.00 C ATOM 0 HA PRO A 32 27.551 29.217 26.512 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.924 30.083 24.772 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.742 28.570 25.637 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.393 28.608 22.953 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.336 27.614 23.937 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.801 30.410 22.820 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.725 29.027 22.827 1.00 0.00 H new HETATM 478 N NH2 A 33 27.931 32.317 26.107 1.00 0.00 N TER 481 NH2 A 33