USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 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 2 SER OG : rot 180:sc= 1.02 USER MOD Set 1.2: A 6 THR OG1 : rot -165:sc= 1.79 USER MOD Single : A 1 CYS N :NH3+ 134:sc= 0.135 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.407 K(o=0.41,f=-7!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 74:sc= 0.00377 USER MOD Single : A 14 GLN : amide:sc= -0.0799 X(o=-0.08,f=-0.084) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= 1.26 (180deg=0.849) USER MOD Single : A 20 GLN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 21 THR OG1 : rot 66:sc= 0.215 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 69:sc= 1.18 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot -76:sc= 1.1 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -73:sc= 0.894 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 18.691 22.409 14.032 1.00 0.00 N ATOM 2 CA CYS A 1 18.749 21.014 14.510 1.00 0.00 C ATOM 3 C CYS A 1 17.399 20.336 14.269 1.00 0.00 C ATOM 4 O CYS A 1 16.407 21.048 14.179 1.00 0.00 O ATOM 5 CB CYS A 1 19.127 20.949 16.007 1.00 0.00 C ATOM 6 SG CYS A 1 17.855 21.549 17.170 1.00 0.00 S ATOM 0 H1 CYS A 1 19.105 23.039 14.748 1.00 0.00 H new ATOM 0 H2 CYS A 1 19.226 22.494 13.144 1.00 0.00 H new ATOM 0 H3 CYS A 1 17.700 22.678 13.866 1.00 0.00 H new ATOM 0 HA CYS A 1 19.524 20.488 13.952 1.00 0.00 H new ATOM 0 HB2 CYS A 1 19.365 19.915 16.258 1.00 0.00 H new ATOM 0 HB3 CYS A 1 20.036 21.531 16.159 1.00 0.00 H new ATOM 11 N SER A 2 17.330 19.011 14.133 1.00 0.00 N ATOM 12 CA SER A 2 16.103 18.264 13.810 1.00 0.00 C ATOM 13 C SER A 2 15.245 17.874 15.033 1.00 0.00 C ATOM 14 O SER A 2 14.020 17.859 14.948 1.00 0.00 O ATOM 15 CB SER A 2 16.441 17.009 13.003 1.00 0.00 C ATOM 16 OG SER A 2 17.409 16.213 13.664 1.00 0.00 O ATOM 0 H SER A 2 18.144 18.408 14.246 1.00 0.00 H new ATOM 0 HA SER A 2 15.496 18.952 13.221 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.536 16.424 12.842 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.814 17.296 12.020 1.00 0.00 H new ATOM 0 HG SER A 2 17.603 15.418 13.124 1.00 0.00 H new ATOM 22 N ASN A 3 15.858 17.524 16.168 1.00 0.00 N ATOM 23 CA ASN A 3 15.181 17.160 17.428 1.00 0.00 C ATOM 24 C ASN A 3 16.048 17.515 18.652 1.00 0.00 C ATOM 25 O ASN A 3 17.180 17.977 18.497 1.00 0.00 O ATOM 26 CB ASN A 3 14.781 15.665 17.379 1.00 0.00 C ATOM 27 CG ASN A 3 15.959 14.687 17.354 1.00 0.00 C ATOM 28 OD1 ASN A 3 16.838 14.723 18.201 1.00 0.00 O ATOM 29 ND2 ASN A 3 15.985 13.742 16.438 1.00 0.00 N ATOM 0 H ASN A 3 16.874 17.483 16.243 1.00 0.00 H new ATOM 0 HA ASN A 3 14.268 17.745 17.537 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.159 15.441 18.246 1.00 0.00 H new ATOM 0 HB3 ASN A 3 14.168 15.496 16.494 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.734 13.050 16.441 1.00 0.00 H new ATOM 0 HD22 ASN A 3 15.256 13.702 15.726 1.00 0.00 H new ATOM 36 N LEU A 4 15.524 17.311 19.868 1.00 0.00 N ATOM 37 CA LEU A 4 16.239 17.632 21.109 1.00 0.00 C ATOM 38 C LEU A 4 17.629 16.960 21.141 1.00 0.00 C ATOM 39 O LEU A 4 18.621 17.635 21.420 1.00 0.00 O ATOM 40 CB LEU A 4 15.355 17.278 22.325 1.00 0.00 C ATOM 41 CG LEU A 4 13.986 17.983 22.376 1.00 0.00 C ATOM 42 CD1 LEU A 4 13.205 17.497 23.599 1.00 0.00 C ATOM 43 CD2 LEU A 4 14.104 19.504 22.462 1.00 0.00 C ATOM 0 H LEU A 4 14.594 16.919 20.018 1.00 0.00 H new ATOM 0 HA LEU A 4 16.432 18.704 21.154 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.190 16.201 22.331 1.00 0.00 H new ATOM 0 HB3 LEU A 4 15.904 17.522 23.235 1.00 0.00 H new ATOM 0 HG LEU A 4 13.472 17.734 21.448 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.237 17.996 23.634 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.055 16.419 23.531 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.766 17.729 24.504 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.108 19.945 22.495 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.651 19.776 23.365 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.637 19.878 21.588 1.00 0.00 H new ATOM 55 N SER A 5 17.716 15.646 20.893 1.00 0.00 N ATOM 56 CA SER A 5 18.980 14.890 20.918 1.00 0.00 C ATOM 57 C SER A 5 19.965 15.434 19.882 1.00 0.00 C ATOM 58 O SER A 5 21.126 15.630 20.241 1.00 0.00 O ATOM 59 CB SER A 5 18.742 13.402 20.678 1.00 0.00 C ATOM 60 OG SER A 5 17.809 12.866 21.597 1.00 0.00 O ATOM 0 H SER A 5 16.905 15.071 20.667 1.00 0.00 H new ATOM 0 HA SER A 5 19.412 15.014 21.911 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.379 13.251 19.661 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.686 12.864 20.763 1.00 0.00 H new ATOM 0 HG SER A 5 17.680 11.912 21.413 1.00 0.00 H new ATOM 66 N THR A 6 19.553 15.703 18.627 1.00 0.00 N ATOM 67 CA THR A 6 20.460 16.291 17.623 1.00 0.00 C ATOM 68 C THR A 6 20.910 17.707 18.028 1.00 0.00 C ATOM 69 O THR A 6 22.067 18.070 17.771 1.00 0.00 O ATOM 70 CB THR A 6 19.959 16.225 16.177 1.00 0.00 C ATOM 71 OG1 THR A 6 18.724 16.885 15.999 1.00 0.00 O ATOM 72 CG2 THR A 6 19.797 14.773 15.729 1.00 0.00 C ATOM 0 H THR A 6 18.608 15.524 18.288 1.00 0.00 H new ATOM 0 HA THR A 6 21.338 15.645 17.624 1.00 0.00 H new ATOM 0 HB THR A 6 20.712 16.731 15.573 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.334 16.623 15.139 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.440 14.748 14.699 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.758 14.263 15.793 1.00 0.00 H new ATOM 0 HG23 THR A 6 19.077 14.271 16.375 1.00 0.00 H new ATOM 80 N CYS A 7 20.058 18.451 18.752 1.00 0.00 N ATOM 81 CA CYS A 7 20.416 19.786 19.231 1.00 0.00 C ATOM 82 C CYS A 7 21.555 19.592 20.270 1.00 0.00 C ATOM 83 O CYS A 7 22.526 20.334 20.250 1.00 0.00 O ATOM 84 CB CYS A 7 19.177 20.537 19.768 1.00 0.00 C ATOM 85 SG CYS A 7 18.852 22.074 18.884 1.00 0.00 S ATOM 0 H CYS A 7 19.120 18.147 19.015 1.00 0.00 H new ATOM 0 HA CYS A 7 20.781 20.428 18.429 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.304 19.889 19.692 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.321 20.756 20.826 1.00 0.00 H new ATOM 90 N VAL A 8 21.445 18.625 21.187 1.00 0.00 N ATOM 91 CA VAL A 8 22.431 18.366 22.286 1.00 0.00 C ATOM 92 C VAL A 8 23.712 17.936 21.582 1.00 0.00 C ATOM 93 O VAL A 8 24.790 18.453 21.878 1.00 0.00 O ATOM 94 CB VAL A 8 21.943 17.325 23.281 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.055 16.881 24.237 1.00 0.00 C ATOM 96 CG2 VAL A 8 20.808 17.885 24.129 1.00 0.00 C ATOM 0 H VAL A 8 20.657 17.977 21.202 1.00 0.00 H new ATOM 0 HA VAL A 8 22.586 19.258 22.893 1.00 0.00 H new ATOM 0 HB VAL A 8 21.605 16.472 22.692 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.663 16.137 24.931 1.00 0.00 H new ATOM 0 HG12 VAL A 8 23.875 16.447 23.665 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.419 17.743 24.797 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.472 17.125 24.835 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.160 18.759 24.677 1.00 0.00 H new ATOM 0 HG23 VAL A 8 19.978 18.172 23.483 1.00 0.00 H new ATOM 106 N LEU A 9 23.614 17.054 20.577 1.00 0.00 N ATOM 107 CA LEU A 9 24.805 16.567 19.817 1.00 0.00 C ATOM 108 C LEU A 9 25.486 17.784 19.161 1.00 0.00 C ATOM 109 O LEU A 9 26.710 17.854 19.174 1.00 0.00 O ATOM 110 CB LEU A 9 24.387 15.520 18.765 1.00 0.00 C ATOM 111 CG LEU A 9 24.105 14.135 19.368 1.00 0.00 C ATOM 112 CD1 LEU A 9 23.223 13.280 18.442 1.00 0.00 C ATOM 113 CD2 LEU A 9 25.400 13.351 19.602 1.00 0.00 C ATOM 0 H LEU A 9 22.729 16.656 20.262 1.00 0.00 H new ATOM 0 HA LEU A 9 25.508 16.077 20.490 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.495 15.872 18.246 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.176 15.430 18.018 1.00 0.00 H new ATOM 0 HG LEU A 9 23.594 14.322 20.312 1.00 0.00 H new ATOM 0 HD11 LEU A 9 23.046 12.308 18.903 1.00 0.00 H new ATOM 0 HD12 LEU A 9 22.270 13.784 18.280 1.00 0.00 H new ATOM 0 HD13 LEU A 9 23.727 13.141 17.486 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.163 12.377 20.029 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.919 13.215 18.653 1.00 0.00 H new ATOM 0 HD23 LEU A 9 26.040 13.903 20.290 1.00 0.00 H new ATOM 125 N GLY A 10 24.731 18.718 18.574 1.00 0.00 N ATOM 126 CA GLY A 10 25.294 19.921 17.976 1.00 0.00 C ATOM 127 C GLY A 10 26.115 20.722 18.993 1.00 0.00 C ATOM 128 O GLY A 10 27.159 21.264 18.608 1.00 0.00 O ATOM 0 H GLY A 10 23.715 18.657 18.503 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.926 19.647 17.131 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.490 20.544 17.584 1.00 0.00 H new ATOM 132 N LYS A 11 25.678 20.812 20.269 1.00 0.00 N ATOM 133 CA LYS A 11 26.427 21.512 21.336 1.00 0.00 C ATOM 134 C LYS A 11 27.720 20.739 21.642 1.00 0.00 C ATOM 135 O LYS A 11 28.755 21.380 21.812 1.00 0.00 O ATOM 136 CB LYS A 11 25.576 21.685 22.600 1.00 0.00 C ATOM 137 CG LYS A 11 24.338 22.567 22.387 1.00 0.00 C ATOM 138 CD LYS A 11 23.524 22.683 23.687 1.00 0.00 C ATOM 139 CE LYS A 11 22.116 23.224 23.433 1.00 0.00 C ATOM 140 NZ LYS A 11 21.397 23.446 24.706 1.00 0.00 N ATOM 0 H LYS A 11 24.799 20.403 20.587 1.00 0.00 H new ATOM 0 HA LYS A 11 26.682 22.512 20.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.257 20.704 22.951 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.192 22.121 23.387 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.645 23.559 22.054 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.715 22.144 21.598 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.456 21.704 24.161 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.045 23.340 24.384 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.177 24.160 22.877 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.558 22.521 22.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.444 23.813 24.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.321 22.547 25.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.920 24.135 25.284 1.00 0.00 H new ATOM 154 N LEU A 12 27.700 19.391 21.653 1.00 0.00 N ATOM 155 CA LEU A 12 28.882 18.563 21.892 1.00 0.00 C ATOM 156 C LEU A 12 29.896 18.861 20.781 1.00 0.00 C ATOM 157 O LEU A 12 31.074 19.123 21.043 1.00 0.00 O ATOM 158 CB LEU A 12 28.524 17.072 21.993 1.00 0.00 C ATOM 159 CG LEU A 12 27.662 16.686 23.192 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.231 15.227 23.056 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.405 16.840 24.521 1.00 0.00 C ATOM 0 H LEU A 12 26.851 18.849 21.494 1.00 0.00 H new ATOM 0 HA LEU A 12 29.327 18.809 22.856 1.00 0.00 H new ATOM 0 HB2 LEU A 12 28.002 16.778 21.082 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.448 16.495 22.031 1.00 0.00 H new ATOM 0 HG LEU A 12 26.804 17.358 23.199 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.615 14.948 23.911 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.656 15.101 22.138 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.114 14.589 23.021 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.747 16.553 25.341 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.287 16.199 24.521 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.711 17.878 24.648 1.00 0.00 H new ATOM 173 N SER A 13 29.446 18.861 19.526 1.00 0.00 N ATOM 174 CA SER A 13 30.274 19.195 18.344 1.00 0.00 C ATOM 175 C SER A 13 30.829 20.610 18.484 1.00 0.00 C ATOM 176 O SER A 13 31.944 20.855 18.044 1.00 0.00 O ATOM 177 CB SER A 13 29.482 19.048 17.040 1.00 0.00 C ATOM 178 OG SER A 13 29.064 17.722 16.860 1.00 0.00 O ATOM 0 H SER A 13 28.482 18.627 19.288 1.00 0.00 H new ATOM 0 HA SER A 13 31.104 18.489 18.299 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.615 19.708 17.059 1.00 0.00 H new ATOM 0 HB3 SER A 13 30.100 19.357 16.197 1.00 0.00 H new ATOM 0 HG SER A 13 28.330 17.523 17.479 1.00 0.00 H new ATOM 184 N GLN A 14 30.043 21.601 18.980 1.00 0.00 N ATOM 185 CA GLN A 14 30.452 22.987 19.187 1.00 0.00 C ATOM 186 C GLN A 14 31.599 23.086 20.245 1.00 0.00 C ATOM 187 O GLN A 14 32.639 23.693 19.938 1.00 0.00 O ATOM 188 CB GLN A 14 29.254 23.863 19.578 1.00 0.00 C ATOM 189 CG GLN A 14 29.550 25.359 19.553 1.00 0.00 C ATOM 190 CD GLN A 14 29.794 25.887 18.144 1.00 0.00 C ATOM 191 OE1 GLN A 14 30.918 26.015 17.702 1.00 0.00 O ATOM 192 NE2 GLN A 14 28.766 26.235 17.402 1.00 0.00 N ATOM 0 H GLN A 14 29.074 21.435 19.252 1.00 0.00 H new ATOM 0 HA GLN A 14 30.843 23.364 18.242 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.427 23.655 18.899 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.923 23.584 20.579 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.714 25.898 19.999 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.426 25.562 20.169 1.00 0.00 H new ATOM 0 HE21 GLN A 14 27.818 26.132 17.764 1.00 0.00 H new ATOM 0 HE22 GLN A 14 28.917 26.608 16.465 1.00 0.00 H new ATOM 201 N GLU A 15 31.478 22.409 21.412 1.00 0.00 N ATOM 202 CA GLU A 15 32.544 22.426 22.417 1.00 0.00 C ATOM 203 C GLU A 15 33.778 21.746 21.853 1.00 0.00 C ATOM 204 O GLU A 15 34.904 22.236 22.024 1.00 0.00 O ATOM 205 CB GLU A 15 32.104 21.775 23.763 1.00 0.00 C ATOM 206 CG GLU A 15 30.991 22.516 24.500 1.00 0.00 C ATOM 207 CD GLU A 15 31.198 24.037 24.595 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.922 24.546 25.480 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.635 24.756 23.743 1.00 0.00 O ATOM 0 H GLU A 15 30.661 21.855 21.670 1.00 0.00 H new ATOM 0 HA GLU A 15 32.777 23.466 22.647 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.773 20.755 23.566 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.972 21.708 24.419 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.045 22.321 23.996 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.905 22.109 25.508 1.00 0.00 H new ATOM 216 N LEU A 16 33.624 20.666 21.034 1.00 0.00 N ATOM 217 CA LEU A 16 34.724 19.980 20.359 1.00 0.00 C ATOM 218 C LEU A 16 35.366 20.900 19.324 1.00 0.00 C ATOM 219 O LEU A 16 36.587 20.915 19.137 1.00 0.00 O ATOM 220 CB LEU A 16 34.232 18.674 19.697 1.00 0.00 C ATOM 221 CG LEU A 16 34.066 17.510 20.677 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.221 16.408 20.042 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.421 16.903 21.054 1.00 0.00 C ATOM 0 H LEU A 16 32.712 20.255 20.833 1.00 0.00 H new ATOM 0 HA LEU A 16 35.475 19.718 21.104 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.277 18.863 19.207 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.938 18.384 18.919 1.00 0.00 H new ATOM 0 HG LEU A 16 33.581 17.904 21.570 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.108 15.584 20.747 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.238 16.804 19.787 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.712 16.048 19.138 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.269 16.079 21.751 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.916 16.533 20.156 1.00 0.00 H new ATOM 0 HD23 LEU A 16 36.043 17.665 21.523 1.00 0.00 H new ATOM 235 N HIS A 17 34.588 21.795 18.682 1.00 0.00 N ATOM 236 CA HIS A 17 35.109 22.782 17.735 1.00 0.00 C ATOM 237 C HIS A 17 35.932 23.828 18.516 1.00 0.00 C ATOM 238 O HIS A 17 36.987 24.248 18.026 1.00 0.00 O ATOM 239 CB HIS A 17 33.946 23.410 16.919 1.00 0.00 C ATOM 240 CG HIS A 17 34.388 23.916 15.573 1.00 0.00 C ATOM 241 ND1 HIS A 17 34.965 25.141 15.290 1.00 0.00 N ATOM 242 CD2 HIS A 17 34.351 23.198 14.409 1.00 0.00 C ATOM 243 CE1 HIS A 17 35.242 25.164 13.971 1.00 0.00 C ATOM 244 NE2 HIS A 17 34.905 23.994 13.399 1.00 0.00 N ATOM 0 H HIS A 17 33.578 21.848 18.811 1.00 0.00 H new ATOM 0 HA HIS A 17 35.770 22.310 17.008 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.160 22.667 16.783 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.512 24.233 17.487 1.00 0.00 H new ATOM 0 HD2 HIS A 17 33.964 22.197 14.290 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.674 26.004 13.447 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.029 23.737 12.420 1.00 0.00 H new ATOM 252 N LYS A 18 35.460 24.329 19.685 1.00 0.00 N ATOM 253 CA LYS A 18 36.181 25.323 20.525 1.00 0.00 C ATOM 254 C LYS A 18 37.524 24.671 20.878 1.00 0.00 C ATOM 255 O LYS A 18 38.575 25.292 20.720 1.00 0.00 O ATOM 256 CB LYS A 18 35.378 25.684 21.779 1.00 0.00 C ATOM 257 CG LYS A 18 34.106 26.475 21.513 1.00 0.00 C ATOM 258 CD LYS A 18 33.358 26.721 22.836 1.00 0.00 C ATOM 259 CE LYS A 18 31.993 27.378 22.622 1.00 0.00 C ATOM 260 NZ LYS A 18 31.197 27.352 23.874 1.00 0.00 N ATOM 0 H LYS A 18 34.559 24.053 20.076 1.00 0.00 H new ATOM 0 HA LYS A 18 36.327 26.264 19.994 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.115 24.765 22.303 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.016 26.261 22.448 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.351 27.426 21.041 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.466 25.930 20.819 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.224 25.772 23.356 1.00 0.00 H new ATOM 0 HD3 LYS A 18 33.966 27.355 23.481 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.127 28.408 22.292 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.453 26.857 21.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.514 28.136 23.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.686 26.449 23.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.832 27.453 24.691 1.00 0.00 H new ATOM 274 N LEU A 19 37.498 23.391 21.332 1.00 0.00 N ATOM 275 CA LEU A 19 38.703 22.606 21.699 1.00 0.00 C ATOM 276 C LEU A 19 39.651 22.558 20.465 1.00 0.00 C ATOM 277 O LEU A 19 40.829 22.892 20.631 1.00 0.00 O ATOM 278 CB LEU A 19 38.288 21.203 22.164 1.00 0.00 C ATOM 279 CG LEU A 19 37.828 21.151 23.631 1.00 0.00 C ATOM 280 CD1 LEU A 19 36.982 19.902 23.892 1.00 0.00 C ATOM 281 CD2 LEU A 19 39.030 21.103 24.582 1.00 0.00 C ATOM 0 H LEU A 19 36.629 22.871 21.454 1.00 0.00 H new ATOM 0 HA LEU A 19 39.235 23.073 22.528 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.481 20.842 21.526 1.00 0.00 H new ATOM 0 HB3 LEU A 19 39.129 20.522 22.031 1.00 0.00 H new ATOM 0 HG LEU A 19 37.241 22.051 23.811 1.00 0.00 H new ATOM 0 HD11 LEU A 19 36.668 19.887 24.936 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.102 19.918 23.249 1.00 0.00 H new ATOM 0 HD13 LEU A 19 37.573 19.011 23.678 1.00 0.00 H new ATOM 0 HD21 LEU A 19 38.677 21.067 25.613 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.626 20.215 24.371 1.00 0.00 H new ATOM 0 HD23 LEU A 19 39.643 21.993 24.439 1.00 0.00 H new ATOM 293 N GLN A 20 39.139 22.247 19.262 1.00 0.00 N ATOM 294 CA GLN A 20 39.917 22.233 18.032 1.00 0.00 C ATOM 295 C GLN A 20 40.596 23.607 17.828 1.00 0.00 C ATOM 296 O GLN A 20 41.788 23.641 17.519 1.00 0.00 O ATOM 297 CB GLN A 20 39.049 21.835 16.801 1.00 0.00 C ATOM 298 CG GLN A 20 38.917 20.311 16.661 1.00 0.00 C ATOM 299 CD GLN A 20 37.994 19.925 15.511 1.00 0.00 C ATOM 300 OE1 GLN A 20 37.253 18.960 15.594 1.00 0.00 O ATOM 301 NE2 GLN A 20 38.076 20.557 14.359 1.00 0.00 N ATOM 0 H GLN A 20 38.160 21.997 19.125 1.00 0.00 H new ATOM 0 HA GLN A 20 40.691 21.471 18.123 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.058 22.278 16.898 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.495 22.245 15.895 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.902 19.874 16.498 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.533 19.893 17.591 1.00 0.00 H new ATOM 0 HE21 GLN A 20 38.689 21.367 14.264 1.00 0.00 H new ATOM 0 HE22 GLN A 20 37.527 20.237 13.561 1.00 0.00 H new ATOM 310 N THR A 21 39.898 24.739 18.038 1.00 0.00 N ATOM 311 CA THR A 21 40.490 26.092 17.798 1.00 0.00 C ATOM 312 C THR A 21 41.601 26.307 18.818 1.00 0.00 C ATOM 313 O THR A 21 42.653 26.835 18.465 1.00 0.00 O ATOM 314 CB THR A 21 39.450 27.208 17.904 1.00 0.00 C ATOM 315 OG1 THR A 21 38.300 26.917 17.147 1.00 0.00 O ATOM 316 CG2 THR A 21 40.006 28.513 17.342 1.00 0.00 C ATOM 0 H THR A 21 38.934 24.757 18.370 1.00 0.00 H new ATOM 0 HA THR A 21 40.882 26.130 16.782 1.00 0.00 H new ATOM 0 HB THR A 21 39.203 27.296 18.962 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.843 26.140 17.531 1.00 0.00 H new ATOM 0 HG21 THR A 21 39.252 29.296 17.426 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.894 28.802 17.904 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.270 28.374 16.294 1.00 0.00 H new ATOM 324 N TYR A 22 41.436 25.884 20.085 1.00 0.00 N ATOM 325 CA TYR A 22 42.494 26.014 21.114 1.00 0.00 C ATOM 326 C TYR A 22 43.723 25.132 20.710 1.00 0.00 C ATOM 327 O TYR A 22 44.850 25.641 20.759 1.00 0.00 O ATOM 328 CB TYR A 22 41.955 25.651 22.516 1.00 0.00 C ATOM 329 CG TYR A 22 40.846 26.563 23.039 1.00 0.00 C ATOM 330 CD1 TYR A 22 40.974 27.969 22.962 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.694 26.007 23.630 1.00 0.00 C ATOM 332 CE1 TYR A 22 39.945 28.802 23.452 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.667 26.836 24.113 1.00 0.00 C ATOM 334 CZ TYR A 22 38.785 28.234 24.019 1.00 0.00 C ATOM 335 OH TYR A 22 37.788 29.028 24.494 1.00 0.00 O ATOM 0 H TYR A 22 40.579 25.448 20.425 1.00 0.00 H new ATOM 0 HA TYR A 22 42.820 27.053 21.167 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.581 24.627 22.491 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.784 25.670 23.223 1.00 0.00 H new ATOM 0 HD1 TYR A 22 41.861 28.406 22.527 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.599 24.934 23.713 1.00 0.00 H new ATOM 0 HE1 TYR A 22 40.046 29.876 23.393 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.785 26.398 24.557 1.00 0.00 H new ATOM 0 HH TYR A 22 37.065 28.469 24.848 1.00 0.00 H new ATOM 345 N LEU A 23 43.504 23.883 20.242 1.00 0.00 N ATOM 346 CA LEU A 23 44.553 22.972 19.771 1.00 0.00 C ATOM 347 C LEU A 23 45.275 23.560 18.535 1.00 0.00 C ATOM 348 O LEU A 23 46.507 23.568 18.472 1.00 0.00 O ATOM 349 CB LEU A 23 43.978 21.588 19.414 1.00 0.00 C ATOM 350 CG LEU A 23 43.404 20.768 20.560 1.00 0.00 C ATOM 351 CD1 LEU A 23 42.814 19.486 19.988 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.453 20.411 21.618 1.00 0.00 C ATOM 0 H LEU A 23 42.570 23.478 20.183 1.00 0.00 H new ATOM 0 HA LEU A 23 45.267 22.854 20.586 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.194 21.727 18.670 1.00 0.00 H new ATOM 0 HB3 LEU A 23 44.767 21.004 18.940 1.00 0.00 H new ATOM 0 HG LEU A 23 42.643 21.372 21.054 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.397 18.885 20.796 1.00 0.00 H new ATOM 0 HD12 LEU A 23 42.026 19.734 19.277 1.00 0.00 H new ATOM 0 HD13 LEU A 23 43.596 18.920 19.481 1.00 0.00 H new ATOM 0 HD21 LEU A 23 43.986 19.826 22.411 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.250 19.827 21.158 1.00 0.00 H new ATOM 0 HD23 LEU A 23 44.870 21.325 22.040 1.00 0.00 H new ATOM 364 N ALA A 24 44.538 24.219 17.625 1.00 0.00 N ATOM 365 CA ALA A 24 45.077 24.886 16.425 1.00 0.00 C ATOM 366 C ALA A 24 45.951 26.089 16.791 1.00 0.00 C ATOM 367 O ALA A 24 47.037 26.294 16.255 1.00 0.00 O ATOM 368 CB ALA A 24 43.915 25.292 15.494 1.00 0.00 C ATOM 0 H ALA A 24 43.525 24.305 17.705 1.00 0.00 H new ATOM 0 HA ALA A 24 45.722 24.184 15.896 1.00 0.00 H new ATOM 0 HB1 ALA A 24 44.314 25.785 14.608 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.360 24.403 15.196 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.249 25.976 16.020 1.00 0.00 H new ATOM 374 N THR A 25 45.513 26.877 17.770 1.00 0.00 N ATOM 375 CA THR A 25 46.261 28.041 18.288 1.00 0.00 C ATOM 376 C THR A 25 47.563 27.572 18.950 1.00 0.00 C ATOM 377 O THR A 25 48.628 28.157 18.753 1.00 0.00 O ATOM 378 CB THR A 25 45.421 28.868 19.284 1.00 0.00 C ATOM 379 OG1 THR A 25 44.138 29.157 18.763 1.00 0.00 O ATOM 380 CG2 THR A 25 46.069 30.225 19.572 1.00 0.00 C ATOM 0 H THR A 25 44.618 26.731 18.238 1.00 0.00 H new ATOM 0 HA THR A 25 46.496 28.689 17.444 1.00 0.00 H new ATOM 0 HB THR A 25 45.355 28.261 20.187 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.613 28.331 18.709 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.451 30.781 20.277 1.00 0.00 H new ATOM 0 HG22 THR A 25 47.060 30.072 20.000 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.158 30.790 18.644 1.00 0.00 H new ATOM 388 N ASN A 26 47.511 26.457 19.688 1.00 0.00 N ATOM 389 CA ASN A 26 48.678 25.844 20.338 1.00 0.00 C ATOM 390 C ASN A 26 49.681 25.259 19.320 1.00 0.00 C ATOM 391 O ASN A 26 50.849 25.653 19.350 1.00 0.00 O ATOM 392 CB ASN A 26 48.168 24.802 21.344 1.00 0.00 C ATOM 393 CG ASN A 26 49.317 24.096 22.031 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.601 22.953 21.724 1.00 0.00 O ATOM 395 ND2 ASN A 26 49.993 24.738 22.961 1.00 0.00 N ATOM 0 H ASN A 26 46.644 25.946 19.854 1.00 0.00 H new ATOM 0 HA ASN A 26 49.246 26.607 20.870 1.00 0.00 H new ATOM 0 HB2 ASN A 26 47.540 25.289 22.089 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.544 24.071 20.830 1.00 0.00 H new ATOM 0 HD21 ASN A 26 50.769 24.278 23.437 1.00 0.00 H new ATOM 0 HD22 ASN A 26 49.741 25.696 23.205 1.00 0.00 H new ATOM 402 N THR A 27 49.232 24.385 18.417 1.00 0.00 N ATOM 403 CA THR A 27 50.042 23.686 17.396 1.00 0.00 C ATOM 404 C THR A 27 50.544 24.593 16.254 1.00 0.00 C ATOM 405 O THR A 27 51.457 24.186 15.532 1.00 0.00 O ATOM 406 CB THR A 27 49.253 22.538 16.714 1.00 0.00 C ATOM 407 OG1 THR A 27 47.992 22.975 16.272 1.00 0.00 O ATOM 408 CG2 THR A 27 49.028 21.370 17.658 1.00 0.00 C ATOM 0 H THR A 27 48.246 24.127 18.369 1.00 0.00 H new ATOM 0 HA THR A 27 50.893 23.313 17.966 1.00 0.00 H new ATOM 0 HB THR A 27 49.861 22.219 15.868 1.00 0.00 H new ATOM 0 HG1 THR A 27 47.387 23.058 17.039 1.00 0.00 H new ATOM 0 HG21 THR A 27 48.472 20.587 17.142 1.00 0.00 H new ATOM 0 HG22 THR A 27 49.990 20.976 17.985 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.460 21.707 18.525 1.00 0.00 H new ATOM 416 N GLY A 28 50.122 25.871 16.211 1.00 0.00 N ATOM 417 CA GLY A 28 50.583 26.858 15.234 1.00 0.00 C ATOM 418 C GLY A 28 51.384 27.998 15.828 1.00 0.00 C ATOM 419 O GLY A 28 52.423 28.372 15.302 1.00 0.00 O ATOM 0 H GLY A 28 49.439 26.247 16.869 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.193 26.353 14.485 1.00 0.00 H new ATOM 0 HA3 GLY A 28 49.717 27.270 14.715 1.00 0.00 H new ATOM 423 N SER A 29 50.965 28.536 16.973 1.00 0.00 N ATOM 424 CA SER A 29 51.630 29.682 17.648 1.00 0.00 C ATOM 425 C SER A 29 52.107 29.369 19.060 1.00 0.00 C ATOM 426 O SER A 29 53.214 29.717 19.467 1.00 0.00 O ATOM 427 CB SER A 29 50.666 30.888 17.739 1.00 0.00 C ATOM 428 OG SER A 29 50.037 31.156 16.499 1.00 0.00 O ATOM 0 H SER A 29 50.146 28.194 17.475 1.00 0.00 H new ATOM 0 HA SER A 29 52.502 29.908 17.035 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.907 30.690 18.496 1.00 0.00 H new ATOM 0 HB3 SER A 29 51.218 31.770 18.064 1.00 0.00 H new ATOM 0 HG SER A 29 49.435 31.923 16.597 1.00 0.00 H new ATOM 434 N GLY A 30 51.281 28.705 19.873 1.00 0.00 N ATOM 435 CA GLY A 30 51.579 28.313 21.253 1.00 0.00 C ATOM 436 C GLY A 30 52.577 27.183 21.526 1.00 0.00 C ATOM 437 O GLY A 30 52.499 26.566 22.587 1.00 0.00 O ATOM 0 H GLY A 30 50.349 28.414 19.576 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.943 29.200 21.771 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.636 28.034 21.722 1.00 0.00 H new ATOM 441 N THR A 31 53.511 26.912 20.613 1.00 0.00 N ATOM 442 CA THR A 31 54.503 25.819 20.749 1.00 0.00 C ATOM 443 C THR A 31 55.980 26.195 20.490 1.00 0.00 C ATOM 444 O THR A 31 56.805 25.863 21.341 1.00 0.00 O ATOM 445 CB THR A 31 54.102 24.546 19.951 1.00 0.00 C ATOM 446 OG1 THR A 31 53.396 24.821 18.759 1.00 0.00 O ATOM 447 CG2 THR A 31 53.179 23.637 20.769 1.00 0.00 C ATOM 0 H THR A 31 53.610 27.443 19.748 1.00 0.00 H new ATOM 0 HA THR A 31 54.464 25.595 21.815 1.00 0.00 H new ATOM 0 HB THR A 31 55.056 24.071 19.721 1.00 0.00 H new ATOM 0 HG1 THR A 31 52.487 25.116 18.978 1.00 0.00 H new ATOM 0 HG21 THR A 31 52.919 22.757 20.180 1.00 0.00 H new ATOM 0 HG22 THR A 31 53.689 23.326 21.680 1.00 0.00 H new ATOM 0 HG23 THR A 31 52.271 24.180 21.029 1.00 0.00 H new ATOM 455 N PRO A 32 56.389 26.898 19.409 1.00 0.00 N ATOM 456 CA PRO A 32 57.810 27.247 19.158 1.00 0.00 C ATOM 457 C PRO A 32 58.519 28.190 20.177 1.00 0.00 C ATOM 458 O PRO A 32 59.741 28.335 20.097 1.00 0.00 O ATOM 459 CB PRO A 32 57.843 27.915 17.779 1.00 0.00 C ATOM 460 CG PRO A 32 56.550 27.441 17.112 1.00 0.00 C ATOM 461 CD PRO A 32 55.573 27.344 18.290 1.00 0.00 C ATOM 0 HA PRO A 32 58.367 26.314 19.247 1.00 0.00 H new ATOM 0 HB2 PRO A 32 57.875 29.001 17.862 1.00 0.00 H new ATOM 0 HB3 PRO A 32 58.721 27.612 17.209 1.00 0.00 H new ATOM 0 HG2 PRO A 32 56.203 28.146 16.356 1.00 0.00 H new ATOM 0 HG3 PRO A 32 56.681 26.480 16.615 1.00 0.00 H new ATOM 0 HD2 PRO A 32 55.107 28.307 18.499 1.00 0.00 H new ATOM 0 HD3 PRO A 32 54.768 26.639 18.081 1.00 0.00 H new HETATM 469 N NH2 A 33 57.801 28.800 21.135 1.00 0.00 N TER 472 NH2 A 33