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= 0.634 K(o=1.3,f=-3.1) USER MOD Set 1.2: A 27 THR OG1 : rot -72:sc= 0.698 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.949 K(o=1.8,f=-5.5!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.816 K(o=1.8,f=-1.7) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.04 X(o=2.1,f=2) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.437 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.606 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.0891 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0292 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 67:sc= 1.3 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 95:sc= 1.21 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -164:sc= 1.21 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 45.644 29.731 21.289 1.00 0.00 N ATOM 2 CA CYS A 1 45.387 28.525 22.113 1.00 0.00 C ATOM 3 C CYS A 1 46.328 28.567 23.314 1.00 0.00 C ATOM 4 O CYS A 1 47.463 28.979 23.144 1.00 0.00 O ATOM 5 CB CYS A 1 45.573 27.237 21.279 1.00 0.00 C ATOM 6 SG CYS A 1 45.803 25.702 22.231 1.00 0.00 S ATOM 0 H1 CYS A 1 45.626 29.473 20.282 1.00 0.00 H new ATOM 0 H2 CYS A 1 44.910 30.443 21.477 1.00 0.00 H new ATOM 0 H3 CYS A 1 46.577 30.123 21.529 1.00 0.00 H new ATOM 0 HA CYS A 1 44.355 28.517 22.463 1.00 0.00 H new ATOM 0 HB2 CYS A 1 44.702 27.115 20.634 1.00 0.00 H new ATOM 0 HB3 CYS A 1 46.436 27.371 20.627 1.00 0.00 H new ATOM 11 N SER A 2 45.873 28.173 24.506 1.00 0.00 N ATOM 12 CA SER A 2 46.686 28.146 25.738 1.00 0.00 C ATOM 13 C SER A 2 47.529 26.867 25.876 1.00 0.00 C ATOM 14 O SER A 2 48.717 26.923 26.185 1.00 0.00 O ATOM 15 CB SER A 2 45.755 28.329 26.953 1.00 0.00 C ATOM 16 OG SER A 2 44.643 27.442 26.874 1.00 0.00 O ATOM 0 H SER A 2 44.914 27.857 24.651 1.00 0.00 H new ATOM 0 HA SER A 2 47.402 28.966 25.687 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.309 28.144 27.873 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.402 29.359 26.995 1.00 0.00 H new ATOM 0 HG SER A 2 44.065 27.572 27.655 1.00 0.00 H new ATOM 22 N ASN A 3 46.922 25.691 25.703 1.00 0.00 N ATOM 23 CA ASN A 3 47.566 24.368 25.855 1.00 0.00 C ATOM 24 C ASN A 3 46.894 23.390 24.880 1.00 0.00 C ATOM 25 O ASN A 3 45.680 23.206 24.943 1.00 0.00 O ATOM 26 CB ASN A 3 47.467 23.848 27.294 1.00 0.00 C ATOM 27 CG ASN A 3 47.842 22.373 27.379 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.792 21.905 26.773 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.048 21.559 28.028 1.00 0.00 N ATOM 0 H ASN A 3 45.938 25.622 25.445 1.00 0.00 H new ATOM 0 HA ASN A 3 48.628 24.460 25.627 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.125 24.430 27.939 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.452 23.989 27.664 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.230 20.555 28.020 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.248 21.929 28.541 1.00 0.00 H new ATOM 36 N LEU A 4 47.679 22.755 24.003 1.00 0.00 N ATOM 37 CA LEU A 4 47.222 21.813 22.965 1.00 0.00 C ATOM 38 C LEU A 4 46.167 20.797 23.420 1.00 0.00 C ATOM 39 O LEU A 4 45.076 20.763 22.846 1.00 0.00 O ATOM 40 CB LEU A 4 48.428 21.114 22.312 1.00 0.00 C ATOM 41 CG LEU A 4 49.296 22.015 21.416 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.575 21.278 21.025 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.569 22.412 20.128 1.00 0.00 C ATOM 0 H LEU A 4 48.691 22.886 23.993 1.00 0.00 H new ATOM 0 HA LEU A 4 46.703 22.424 22.227 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.056 20.696 23.099 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.065 20.277 21.716 1.00 0.00 H new ATOM 0 HG LEU A 4 49.520 22.915 21.989 1.00 0.00 H new ATOM 0 HD11 LEU A 4 51.186 21.920 20.391 1.00 0.00 H new ATOM 0 HD12 LEU A 4 51.134 21.018 21.924 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.319 20.369 20.481 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.218 23.048 19.525 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.313 21.515 19.563 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.658 22.956 20.377 1.00 0.00 H new ATOM 55 N SER A 5 46.456 20.007 24.465 1.00 0.00 N ATOM 56 CA SER A 5 45.510 18.993 24.960 1.00 0.00 C ATOM 57 C SER A 5 44.191 19.622 25.407 1.00 0.00 C ATOM 58 O SER A 5 43.140 19.210 24.919 1.00 0.00 O ATOM 59 CB SER A 5 46.120 18.096 26.047 1.00 0.00 C ATOM 60 OG SER A 5 46.655 18.829 27.134 1.00 0.00 O ATOM 0 H SER A 5 47.334 20.050 24.983 1.00 0.00 H new ATOM 0 HA SER A 5 45.286 18.338 24.118 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.356 17.413 26.418 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.907 17.484 25.606 1.00 0.00 H new ATOM 0 HG SER A 5 47.028 18.209 27.795 1.00 0.00 H new ATOM 66 N THR A 6 44.237 20.653 26.257 1.00 0.00 N ATOM 67 CA THR A 6 43.053 21.390 26.733 1.00 0.00 C ATOM 68 C THR A 6 42.269 22.042 25.587 1.00 0.00 C ATOM 69 O THR A 6 41.042 21.992 25.594 1.00 0.00 O ATOM 70 CB THR A 6 43.455 22.458 27.766 1.00 0.00 C ATOM 71 OG1 THR A 6 44.308 21.892 28.739 1.00 0.00 O ATOM 72 CG2 THR A 6 42.265 23.032 28.532 1.00 0.00 C ATOM 0 H THR A 6 45.112 21.008 26.643 1.00 0.00 H new ATOM 0 HA THR A 6 42.398 20.658 27.205 1.00 0.00 H new ATOM 0 HB THR A 6 43.936 23.251 27.193 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.561 22.578 29.391 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.617 23.779 29.244 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.571 23.497 27.831 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.757 22.231 29.068 1.00 0.00 H new ATOM 80 N CYS A 7 42.939 22.629 24.588 1.00 0.00 N ATOM 81 CA CYS A 7 42.295 23.236 23.419 1.00 0.00 C ATOM 82 C CYS A 7 41.492 22.207 22.602 1.00 0.00 C ATOM 83 O CYS A 7 40.306 22.434 22.345 1.00 0.00 O ATOM 84 CB CYS A 7 43.351 23.940 22.548 1.00 0.00 C ATOM 85 SG CYS A 7 44.087 25.425 23.301 1.00 0.00 S ATOM 0 H CYS A 7 43.957 22.696 24.569 1.00 0.00 H new ATOM 0 HA CYS A 7 41.579 23.977 23.774 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.147 23.231 22.321 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.893 24.219 21.599 1.00 0.00 H new ATOM 90 N VAL A 8 42.116 21.085 22.200 1.00 0.00 N ATOM 91 CA VAL A 8 41.416 20.016 21.459 1.00 0.00 C ATOM 92 C VAL A 8 40.302 19.389 22.305 1.00 0.00 C ATOM 93 O VAL A 8 39.181 19.283 21.805 1.00 0.00 O ATOM 94 CB VAL A 8 42.397 18.950 20.925 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.666 17.879 20.106 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.444 19.582 19.996 1.00 0.00 C ATOM 0 H VAL A 8 43.103 20.894 22.375 1.00 0.00 H new ATOM 0 HA VAL A 8 40.946 20.477 20.590 1.00 0.00 H new ATOM 0 HB VAL A 8 42.871 18.505 21.800 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.385 17.144 19.745 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.925 17.384 20.734 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.168 18.347 19.257 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.123 18.810 19.634 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.943 20.051 19.149 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.011 20.334 20.545 1.00 0.00 H new ATOM 106 N LEU A 9 40.569 19.056 23.580 1.00 0.00 N ATOM 107 CA LEU A 9 39.554 18.506 24.489 1.00 0.00 C ATOM 108 C LEU A 9 38.382 19.494 24.639 1.00 0.00 C ATOM 109 O LEU A 9 37.229 19.080 24.752 1.00 0.00 O ATOM 110 CB LEU A 9 40.223 18.150 25.836 1.00 0.00 C ATOM 111 CG LEU A 9 39.367 17.267 26.761 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.184 15.857 26.196 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.048 17.137 28.117 1.00 0.00 C ATOM 0 H LEU A 9 41.490 19.161 24.005 1.00 0.00 H new ATOM 0 HA LEU A 9 39.130 17.589 24.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.164 17.638 25.635 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.468 19.073 26.361 1.00 0.00 H new ATOM 0 HG LEU A 9 38.391 17.745 26.849 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.574 15.267 26.880 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.689 15.915 25.226 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.158 15.383 26.078 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.440 16.511 28.771 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.030 16.682 27.989 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.162 18.125 28.563 1.00 0.00 H new ATOM 125 N GLY A 10 38.661 20.800 24.574 1.00 0.00 N ATOM 126 CA GLY A 10 37.692 21.887 24.645 1.00 0.00 C ATOM 127 C GLY A 10 36.768 21.852 23.430 1.00 0.00 C ATOM 128 O GLY A 10 35.550 21.850 23.591 1.00 0.00 O ATOM 0 H GLY A 10 39.617 21.139 24.465 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.105 21.801 25.560 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.211 22.844 24.688 1.00 0.00 H new ATOM 132 N LYS A 11 37.332 21.782 22.213 1.00 0.00 N ATOM 133 CA LYS A 11 36.533 21.688 20.972 1.00 0.00 C ATOM 134 C LYS A 11 35.689 20.399 20.997 1.00 0.00 C ATOM 135 O LYS A 11 34.507 20.465 20.668 1.00 0.00 O ATOM 136 CB LYS A 11 37.415 21.755 19.694 1.00 0.00 C ATOM 137 CG LYS A 11 38.248 23.050 19.520 1.00 0.00 C ATOM 138 CD LYS A 11 37.459 24.348 19.242 1.00 0.00 C ATOM 139 CE LYS A 11 36.974 24.515 17.786 1.00 0.00 C ATOM 140 NZ LYS A 11 38.062 24.859 16.823 1.00 0.00 N ATOM 0 H LYS A 11 38.340 21.789 22.058 1.00 0.00 H new ATOM 0 HA LYS A 11 35.870 22.552 20.933 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.097 20.904 19.700 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.770 21.640 18.823 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.840 23.198 20.423 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.950 22.896 18.700 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.593 24.378 19.904 1.00 0.00 H new ATOM 0 HD3 LYS A 11 38.088 25.200 19.500 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.496 23.590 17.464 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.213 25.295 17.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.662 24.955 15.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 38.504 25.757 17.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.778 24.105 16.824 1.00 0.00 H new ATOM 154 N LEU A 12 36.247 19.277 21.462 1.00 0.00 N ATOM 155 CA LEU A 12 35.507 18.012 21.594 1.00 0.00 C ATOM 156 C LEU A 12 34.355 18.160 22.598 1.00 0.00 C ATOM 157 O LEU A 12 33.230 17.778 22.293 1.00 0.00 O ATOM 158 CB LEU A 12 36.484 16.891 22.016 1.00 0.00 C ATOM 159 CG LEU A 12 35.831 15.500 22.151 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.335 14.948 20.813 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.846 14.504 22.719 1.00 0.00 C ATOM 0 H LEU A 12 37.221 19.217 21.758 1.00 0.00 H new ATOM 0 HA LEU A 12 35.066 17.747 20.633 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.290 16.832 21.284 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.939 17.161 22.969 1.00 0.00 H new ATOM 0 HG LEU A 12 34.975 15.623 22.815 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.885 13.967 20.968 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.592 15.626 20.393 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.174 14.857 20.123 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.380 13.523 22.812 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.703 14.436 22.049 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.178 14.843 23.700 1.00 0.00 H new ATOM 173 N SER A 13 34.595 18.822 23.738 1.00 0.00 N ATOM 174 CA SER A 13 33.576 19.109 24.764 1.00 0.00 C ATOM 175 C SER A 13 32.460 19.985 24.209 1.00 0.00 C ATOM 176 O SER A 13 31.276 19.717 24.423 1.00 0.00 O ATOM 177 CB SER A 13 34.182 19.779 26.009 1.00 0.00 C ATOM 178 OG SER A 13 35.233 19.018 26.587 1.00 0.00 O ATOM 0 H SER A 13 35.519 19.181 23.980 1.00 0.00 H new ATOM 0 HA SER A 13 33.160 18.146 25.060 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.560 20.765 25.738 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.399 19.931 26.752 1.00 0.00 H new ATOM 0 HG SER A 13 35.996 18.995 25.973 1.00 0.00 H new ATOM 184 N GLN A 14 32.817 21.011 23.426 1.00 0.00 N ATOM 185 CA GLN A 14 31.875 21.922 22.756 1.00 0.00 C ATOM 186 C GLN A 14 30.957 21.130 21.807 1.00 0.00 C ATOM 187 O GLN A 14 29.755 21.406 21.760 1.00 0.00 O ATOM 188 CB GLN A 14 32.611 23.039 22.005 1.00 0.00 C ATOM 189 CG GLN A 14 33.244 24.118 22.909 1.00 0.00 C ATOM 190 CD GLN A 14 34.147 25.089 22.140 1.00 0.00 C ATOM 191 OE1 GLN A 14 35.313 25.301 22.457 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.643 25.759 21.123 1.00 0.00 N ATOM 0 H GLN A 14 33.793 21.238 23.235 1.00 0.00 H new ATOM 0 HA GLN A 14 31.260 22.398 23.520 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.395 22.592 21.394 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.911 23.521 21.323 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.452 24.681 23.403 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.826 23.632 23.692 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.676 25.602 20.838 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.220 26.434 20.621 1.00 0.00 H new ATOM 201 N GLU A 15 31.504 20.144 21.077 1.00 0.00 N ATOM 202 CA GLU A 15 30.742 19.277 20.165 1.00 0.00 C ATOM 203 C GLU A 15 29.858 18.288 20.963 1.00 0.00 C ATOM 204 O GLU A 15 28.669 18.167 20.654 1.00 0.00 O ATOM 205 CB GLU A 15 31.675 18.573 19.159 1.00 0.00 C ATOM 206 CG GLU A 15 30.892 17.933 17.995 1.00 0.00 C ATOM 207 CD GLU A 15 31.693 17.767 16.683 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.404 18.728 16.280 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.513 16.707 16.033 1.00 0.00 O ATOM 0 H GLU A 15 32.500 19.925 21.104 1.00 0.00 H new ATOM 0 HA GLU A 15 30.067 19.896 19.574 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.390 19.294 18.762 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.250 17.804 19.675 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.535 16.953 18.312 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.011 18.542 17.791 1.00 0.00 H new ATOM 216 N LEU A 16 30.393 17.668 22.028 1.00 0.00 N ATOM 217 CA LEU A 16 29.671 16.758 22.926 1.00 0.00 C ATOM 218 C LEU A 16 28.441 17.454 23.534 1.00 0.00 C ATOM 219 O LEU A 16 27.339 16.906 23.499 1.00 0.00 O ATOM 220 CB LEU A 16 30.635 16.251 24.016 1.00 0.00 C ATOM 221 CG LEU A 16 30.045 15.168 24.939 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.945 13.814 24.234 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.932 14.998 26.171 1.00 0.00 C ATOM 0 H LEU A 16 31.370 17.792 22.294 1.00 0.00 H new ATOM 0 HA LEU A 16 29.305 15.901 22.360 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.529 15.853 23.536 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.951 17.097 24.626 1.00 0.00 H new ATOM 0 HG LEU A 16 29.044 15.495 25.221 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.524 13.078 24.919 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.301 13.906 23.359 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.938 13.493 23.921 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.510 14.231 26.820 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.933 14.700 25.860 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.987 15.942 26.713 1.00 0.00 H new ATOM 235 N HIS A 17 28.594 18.687 24.027 1.00 0.00 N ATOM 236 CA HIS A 17 27.487 19.476 24.593 1.00 0.00 C ATOM 237 C HIS A 17 26.383 19.733 23.549 1.00 0.00 C ATOM 238 O HIS A 17 25.217 19.508 23.870 1.00 0.00 O ATOM 239 CB HIS A 17 28.035 20.728 25.266 1.00 0.00 C ATOM 240 CG HIS A 17 28.915 20.432 26.457 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.878 19.301 27.251 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.917 21.232 26.931 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.850 19.419 28.170 1.00 0.00 C ATOM 244 NE2 HIS A 17 30.495 20.588 28.030 1.00 0.00 N ATOM 0 H HIS A 17 29.492 19.171 24.046 1.00 0.00 H new ATOM 0 HA HIS A 17 26.988 18.904 25.376 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.605 21.304 24.537 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.202 21.354 25.586 1.00 0.00 H new ATOM 0 HD1 HIS A 17 28.230 18.519 27.156 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.210 22.190 26.529 1.00 0.00 H new ATOM 0 HE1 HIS A 17 30.081 18.676 28.919 1.00 0.00 H new ATOM 252 N LYS A 18 26.706 20.211 22.323 1.00 0.00 N ATOM 253 CA LYS A 18 25.661 20.438 21.300 1.00 0.00 C ATOM 254 C LYS A 18 24.996 19.106 20.885 1.00 0.00 C ATOM 255 O LYS A 18 23.820 19.083 20.519 1.00 0.00 O ATOM 256 CB LYS A 18 26.128 21.283 20.102 1.00 0.00 C ATOM 257 CG LYS A 18 27.217 20.653 19.235 1.00 0.00 C ATOM 258 CD LYS A 18 27.589 21.522 18.026 1.00 0.00 C ATOM 259 CE LYS A 18 28.722 20.854 17.235 1.00 0.00 C ATOM 260 NZ LYS A 18 29.123 21.611 16.028 1.00 0.00 N ATOM 0 H LYS A 18 27.654 20.441 22.025 1.00 0.00 H new ATOM 0 HA LYS A 18 24.895 21.054 21.771 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.265 21.496 19.472 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.494 22.240 20.475 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.106 20.483 19.842 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.878 19.678 18.886 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.718 21.661 17.385 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.901 22.512 18.360 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.589 20.736 17.885 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.407 19.853 16.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.891 21.106 15.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.308 21.702 15.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.453 22.558 16.305 1.00 0.00 H new ATOM 274 N LEU A 19 25.717 17.982 21.016 1.00 0.00 N ATOM 275 CA LEU A 19 25.200 16.635 20.712 1.00 0.00 C ATOM 276 C LEU A 19 24.200 16.216 21.810 1.00 0.00 C ATOM 277 O LEU A 19 23.169 15.620 21.505 1.00 0.00 O ATOM 278 CB LEU A 19 26.391 15.658 20.569 1.00 0.00 C ATOM 279 CG LEU A 19 26.031 14.256 20.050 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.546 14.273 18.596 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.273 13.358 20.113 1.00 0.00 C ATOM 0 H LEU A 19 26.685 17.980 21.339 1.00 0.00 H new ATOM 0 HA LEU A 19 24.659 16.623 19.766 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.124 16.100 19.894 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.874 15.555 21.541 1.00 0.00 H new ATOM 0 HG LEU A 19 25.225 13.882 20.682 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.306 13.258 18.281 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.656 14.898 18.516 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.331 14.676 17.955 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.022 12.363 19.746 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.062 13.785 19.494 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.619 13.287 21.144 1.00 0.00 H new ATOM 293 N GLN A 20 24.460 16.572 23.081 1.00 0.00 N ATOM 294 CA GLN A 20 23.590 16.283 24.230 1.00 0.00 C ATOM 295 C GLN A 20 22.258 17.058 24.116 1.00 0.00 C ATOM 296 O GLN A 20 21.201 16.480 24.357 1.00 0.00 O ATOM 297 CB GLN A 20 24.277 16.656 25.557 1.00 0.00 C ATOM 298 CG GLN A 20 25.412 15.723 26.003 1.00 0.00 C ATOM 299 CD GLN A 20 26.154 16.279 27.218 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.116 17.027 27.110 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.746 15.934 28.424 1.00 0.00 N ATOM 0 H GLN A 20 25.304 17.082 23.342 1.00 0.00 H new ATOM 0 HA GLN A 20 23.390 15.212 24.223 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.676 17.666 25.467 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.521 16.680 26.342 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.003 14.742 26.243 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.113 15.583 25.180 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.946 15.311 28.533 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.231 16.290 29.248 1.00 0.00 H new ATOM 310 N THR A 21 22.309 18.335 23.707 1.00 0.00 N ATOM 311 CA THR A 21 21.109 19.155 23.522 1.00 0.00 C ATOM 312 C THR A 21 20.402 18.946 22.174 1.00 0.00 C ATOM 313 O THR A 21 19.260 19.397 22.027 1.00 0.00 O ATOM 314 CB THR A 21 21.399 20.655 23.720 1.00 0.00 C ATOM 315 OG1 THR A 21 22.315 21.129 22.759 1.00 0.00 O ATOM 316 CG2 THR A 21 21.948 20.970 25.114 1.00 0.00 C ATOM 0 H THR A 21 23.180 18.823 23.497 1.00 0.00 H new ATOM 0 HA THR A 21 20.427 18.808 24.298 1.00 0.00 H new ATOM 0 HB THR A 21 20.440 21.160 23.603 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.825 21.520 22.005 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.134 22.041 25.198 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.221 20.668 25.868 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.880 20.426 25.270 1.00 0.00 H new ATOM 324 N TYR A 22 21.018 18.262 21.197 1.00 0.00 N ATOM 325 CA TYR A 22 20.487 17.994 19.855 1.00 0.00 C ATOM 326 C TYR A 22 18.996 17.593 19.821 1.00 0.00 C ATOM 327 O TYR A 22 18.274 18.198 19.027 1.00 0.00 O ATOM 328 CB TYR A 22 21.398 16.996 19.096 1.00 0.00 C ATOM 329 CG TYR A 22 21.148 16.750 17.613 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.512 17.701 16.783 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.646 15.561 17.046 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.413 17.468 15.397 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.539 15.327 15.664 1.00 0.00 C ATOM 334 CZ TYR A 22 20.935 16.288 14.833 1.00 0.00 C ATOM 335 OH TYR A 22 20.867 16.087 13.490 1.00 0.00 O ATOM 0 H TYR A 22 21.947 17.862 21.330 1.00 0.00 H new ATOM 0 HA TYR A 22 20.508 18.946 19.324 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.426 17.341 19.204 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.330 16.035 19.605 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.103 18.604 17.210 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.115 14.822 17.679 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.934 18.199 14.763 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.920 14.410 15.240 1.00 0.00 H new ATOM 0 HH TYR A 22 21.274 15.224 13.267 1.00 0.00 H new ATOM 345 N PRO A 23 18.473 16.703 20.700 1.00 0.00 N ATOM 346 CA PRO A 23 17.046 16.336 20.748 1.00 0.00 C ATOM 347 C PRO A 23 16.065 17.481 21.061 1.00 0.00 C ATOM 348 O PRO A 23 14.857 17.249 21.131 1.00 0.00 O ATOM 349 CB PRO A 23 16.945 15.229 21.812 1.00 0.00 C ATOM 350 CG PRO A 23 18.354 14.654 21.896 1.00 0.00 C ATOM 351 CD PRO A 23 19.209 15.891 21.664 1.00 0.00 C ATOM 0 HA PRO A 23 16.739 16.020 19.751 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.621 15.630 22.773 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.221 14.466 21.525 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.552 14.196 22.865 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.529 13.888 21.140 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.369 16.436 22.594 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.192 15.621 21.279 1.00 0.00 H new ATOM 359 N ARG A 24 16.544 18.706 21.321 1.00 0.00 N ATOM 360 CA ARG A 24 15.760 19.906 21.671 1.00 0.00 C ATOM 361 C ARG A 24 16.228 21.182 20.957 1.00 0.00 C ATOM 362 O ARG A 24 15.393 22.034 20.657 1.00 0.00 O ATOM 363 CB ARG A 24 15.765 20.098 23.208 1.00 0.00 C ATOM 364 CG ARG A 24 14.356 20.232 23.803 1.00 0.00 C ATOM 365 CD ARG A 24 13.572 18.909 23.814 1.00 0.00 C ATOM 366 NE ARG A 24 14.156 17.902 24.726 1.00 0.00 N ATOM 367 CZ ARG A 24 14.173 16.588 24.576 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.864 15.992 23.459 1.00 0.00 N ATOM 369 NH2 ARG A 24 14.517 15.836 25.578 1.00 0.00 N ATOM 0 H ARG A 24 17.545 18.900 21.292 1.00 0.00 H new ATOM 0 HA ARG A 24 14.743 19.734 21.320 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.270 19.251 23.672 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.343 20.988 23.455 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.434 20.608 24.823 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.797 20.973 23.232 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.541 19.106 24.110 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.541 18.502 22.803 1.00 0.00 H new ATOM 0 HE ARG A 24 14.598 18.264 25.571 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.592 16.543 22.645 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.894 14.974 23.399 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.771 16.260 26.470 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.533 14.822 25.472 1.00 0.00 H new ATOM 383 N THR A 25 17.542 21.354 20.768 1.00 0.00 N ATOM 384 CA THR A 25 18.212 22.522 20.148 1.00 0.00 C ATOM 385 C THR A 25 19.735 22.308 20.078 1.00 0.00 C ATOM 386 O THR A 25 20.371 22.013 21.088 1.00 0.00 O ATOM 387 CB THR A 25 17.888 23.849 20.870 1.00 0.00 C ATOM 388 OG1 THR A 25 18.648 24.903 20.308 1.00 0.00 O ATOM 389 CG2 THR A 25 18.132 23.843 22.381 1.00 0.00 C ATOM 0 H THR A 25 18.213 20.643 21.059 1.00 0.00 H new ATOM 0 HA THR A 25 17.817 22.604 19.135 1.00 0.00 H new ATOM 0 HB THR A 25 16.817 23.989 20.725 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.642 25.671 20.916 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.875 24.818 22.795 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.512 23.077 22.847 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.182 23.630 22.579 1.00 0.00 H new ATOM 397 N ASN A 26 20.341 22.435 18.892 1.00 0.00 N ATOM 398 CA ASN A 26 21.786 22.248 18.680 1.00 0.00 C ATOM 399 C ASN A 26 22.551 23.516 18.260 1.00 0.00 C ATOM 400 O ASN A 26 23.780 23.506 18.294 1.00 0.00 O ATOM 401 CB ASN A 26 21.989 21.161 17.593 1.00 0.00 C ATOM 402 CG ASN A 26 21.487 21.527 16.196 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.858 22.552 15.964 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.749 20.693 15.220 1.00 0.00 N ATOM 0 H ASN A 26 19.836 22.674 18.038 1.00 0.00 H new ATOM 0 HA ASN A 26 22.198 21.957 19.646 1.00 0.00 H new ATOM 0 HB2 ASN A 26 23.052 20.930 17.529 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.483 20.251 17.915 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.430 20.899 14.273 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.272 19.838 15.407 1.00 0.00 H new ATOM 411 N THR A 27 21.852 24.594 17.877 1.00 0.00 N ATOM 412 CA THR A 27 22.479 25.840 17.409 1.00 0.00 C ATOM 413 C THR A 27 21.717 27.141 17.666 1.00 0.00 C ATOM 414 O THR A 27 22.341 28.117 18.073 1.00 0.00 O ATOM 415 CB THR A 27 22.670 25.759 15.869 1.00 0.00 C ATOM 416 OG1 THR A 27 21.490 25.295 15.247 1.00 0.00 O ATOM 417 CG2 THR A 27 23.793 24.826 15.428 1.00 0.00 C ATOM 0 H THR A 27 20.833 24.627 17.883 1.00 0.00 H new ATOM 0 HA THR A 27 23.400 25.896 17.989 1.00 0.00 H new ATOM 0 HB THR A 27 22.924 26.776 15.570 1.00 0.00 H new ATOM 0 HG1 THR A 27 21.372 24.342 15.440 1.00 0.00 H new ATOM 0 HG21 THR A 27 23.860 24.826 14.340 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.738 25.169 15.850 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.585 23.815 15.778 1.00 0.00 H new ATOM 425 N GLY A 28 20.388 27.167 17.480 1.00 0.00 N ATOM 426 CA GLY A 28 19.532 28.362 17.638 1.00 0.00 C ATOM 427 C GLY A 28 19.466 29.060 19.002 1.00 0.00 C ATOM 428 O GLY A 28 20.238 29.975 19.292 1.00 0.00 O ATOM 0 H GLY A 28 19.861 26.337 17.208 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.861 29.101 16.907 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.516 28.076 17.366 1.00 0.00 H new ATOM 432 N SER A 29 18.496 28.646 19.825 1.00 0.00 N ATOM 433 CA SER A 29 18.312 29.149 21.206 1.00 0.00 C ATOM 434 C SER A 29 18.687 28.130 22.284 1.00 0.00 C ATOM 435 O SER A 29 18.624 26.930 22.032 1.00 0.00 O ATOM 436 CB SER A 29 16.844 29.532 21.380 1.00 0.00 C ATOM 437 OG SER A 29 16.525 30.665 20.589 1.00 0.00 O ATOM 0 H SER A 29 17.806 27.945 19.556 1.00 0.00 H new ATOM 0 HA SER A 29 18.980 30.001 21.334 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.208 28.693 21.096 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.641 29.746 22.429 1.00 0.00 H new ATOM 0 HG SER A 29 15.580 30.894 20.712 1.00 0.00 H new ATOM 443 N GLY A 30 19.027 28.614 23.484 1.00 0.00 N ATOM 444 CA GLY A 30 19.396 27.779 24.625 1.00 0.00 C ATOM 445 C GLY A 30 20.863 27.957 25.014 1.00 0.00 C ATOM 446 O GLY A 30 21.725 27.236 24.524 1.00 0.00 O ATOM 0 H GLY A 30 19.053 29.613 23.689 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.762 28.028 25.476 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.209 26.733 24.384 1.00 0.00 H new ATOM 450 N THR A 31 21.155 28.909 25.910 1.00 0.00 N ATOM 451 CA THR A 31 22.506 29.176 26.426 1.00 0.00 C ATOM 452 C THR A 31 22.575 28.950 27.953 1.00 0.00 C ATOM 453 O THR A 31 21.677 29.385 28.676 1.00 0.00 O ATOM 454 CB THR A 31 23.003 30.568 26.001 1.00 0.00 C ATOM 455 OG1 THR A 31 24.357 30.706 26.367 1.00 0.00 O ATOM 456 CG2 THR A 31 22.229 31.753 26.576 1.00 0.00 C ATOM 0 H THR A 31 20.446 29.527 26.305 1.00 0.00 H new ATOM 0 HA THR A 31 23.192 28.458 25.977 1.00 0.00 H new ATOM 0 HB THR A 31 22.848 30.605 24.923 1.00 0.00 H new ATOM 0 HG1 THR A 31 24.680 31.591 26.097 1.00 0.00 H new ATOM 0 HG21 THR A 31 22.664 32.683 26.211 1.00 0.00 H new ATOM 0 HG22 THR A 31 21.187 31.693 26.263 1.00 0.00 H new ATOM 0 HG23 THR A 31 22.283 31.729 27.664 1.00 0.00 H new ATOM 464 N PRO A 32 23.603 28.256 28.481 1.00 0.00 N ATOM 465 CA PRO A 32 23.738 27.976 29.913 1.00 0.00 C ATOM 466 C PRO A 32 24.320 29.148 30.732 1.00 0.00 C ATOM 467 O PRO A 32 24.667 28.966 31.898 1.00 0.00 O ATOM 468 CB PRO A 32 24.645 26.742 29.954 1.00 0.00 C ATOM 469 CG PRO A 32 25.607 26.995 28.795 1.00 0.00 C ATOM 470 CD PRO A 32 24.703 27.644 27.750 1.00 0.00 C ATOM 0 HA PRO A 32 22.766 27.815 30.379 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.170 26.657 30.905 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.080 25.820 29.818 1.00 0.00 H new ATOM 0 HG2 PRO A 32 26.428 27.651 29.085 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.052 26.070 28.428 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.249 28.391 27.174 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.334 26.902 27.042 1.00 0.00 H new HETATM 478 N NH2 A 33 24.470 30.346 30.164 1.00 0.00 N TER 481 NH2 A 33