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 3 ASN : amide:sc= 0.639 K(o=0.96,f=-5!) USER MOD Set 1.2: A 6 THR OG1 : rot 180:sc= 0.317 USER MOD Single : A 1 CYS N :NH3+ -141:sc= 0.226 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.066 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0486 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.1 K(o=-1.1,f=-5.5!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= 1.32 (180deg=1.2) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot 77:sc= 0.11 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 79:sc= 0.137 USER MOD Single : A 26 ASN : amide:sc=-0.00696 K(o=-0.007,f=-1.1) USER MOD Single : A 27 THR OG1 : rot 72:sc= 0.204 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 67:sc= 0.0586 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 15.726 24.279 21.683 1.00 0.00 N ATOM 2 CA CYS A 1 15.784 23.598 20.385 1.00 0.00 C ATOM 3 C CYS A 1 14.678 22.560 20.364 1.00 0.00 C ATOM 4 O CYS A 1 14.530 21.821 21.325 1.00 0.00 O ATOM 5 CB CYS A 1 17.181 22.994 20.115 1.00 0.00 C ATOM 6 SG CYS A 1 17.955 22.020 21.460 1.00 0.00 S ATOM 0 H1 CYS A 1 15.917 25.293 21.552 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.780 24.155 22.098 1.00 0.00 H new ATOM 0 H3 CYS A 1 16.440 23.872 22.321 1.00 0.00 H new ATOM 0 HA CYS A 1 15.627 24.309 19.574 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.107 22.354 19.236 1.00 0.00 H new ATOM 0 HB3 CYS A 1 17.857 23.810 19.859 1.00 0.00 H new ATOM 11 N SER A 2 13.925 22.487 19.271 1.00 0.00 N ATOM 12 CA SER A 2 12.757 21.622 19.027 1.00 0.00 C ATOM 13 C SER A 2 12.882 20.114 19.256 1.00 0.00 C ATOM 14 O SER A 2 11.888 19.406 19.384 1.00 0.00 O ATOM 15 CB SER A 2 12.228 21.866 17.617 1.00 0.00 C ATOM 16 OG SER A 2 12.289 23.262 17.312 1.00 0.00 O ATOM 0 H SER A 2 14.125 23.076 18.463 1.00 0.00 H new ATOM 0 HA SER A 2 12.073 21.931 19.817 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.817 21.300 16.895 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.200 21.512 17.538 1.00 0.00 H new ATOM 0 HG SER A 2 11.950 23.414 16.405 1.00 0.00 H new ATOM 22 N ASN A 3 14.101 19.583 19.264 1.00 0.00 N ATOM 23 CA ASN A 3 14.418 18.179 19.536 1.00 0.00 C ATOM 24 C ASN A 3 15.758 18.049 20.282 1.00 0.00 C ATOM 25 O ASN A 3 16.646 18.876 20.081 1.00 0.00 O ATOM 26 CB ASN A 3 14.376 17.331 18.240 1.00 0.00 C ATOM 27 CG ASN A 3 15.680 17.291 17.447 1.00 0.00 C ATOM 28 OD1 ASN A 3 16.647 16.646 17.832 1.00 0.00 O ATOM 29 ND2 ASN A 3 15.774 17.984 16.332 1.00 0.00 N ATOM 0 H ASN A 3 14.933 20.141 19.073 1.00 0.00 H new ATOM 0 HA ASN A 3 13.648 17.778 20.196 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.097 16.310 18.502 1.00 0.00 H new ATOM 0 HB3 ASN A 3 13.589 17.721 17.595 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.645 17.979 15.800 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.976 18.526 15.999 1.00 0.00 H new ATOM 36 N LEU A 4 15.918 17.002 21.092 1.00 0.00 N ATOM 37 CA LEU A 4 17.160 16.771 21.831 1.00 0.00 C ATOM 38 C LEU A 4 18.243 16.090 20.974 1.00 0.00 C ATOM 39 O LEU A 4 19.393 16.523 20.942 1.00 0.00 O ATOM 40 CB LEU A 4 16.858 15.964 23.108 1.00 0.00 C ATOM 41 CG LEU A 4 17.890 16.221 24.220 1.00 0.00 C ATOM 42 CD1 LEU A 4 17.631 17.551 24.936 1.00 0.00 C ATOM 43 CD2 LEU A 4 17.864 15.105 25.261 1.00 0.00 C ATOM 0 H LEU A 4 15.199 16.297 21.254 1.00 0.00 H new ATOM 0 HA LEU A 4 17.570 17.742 22.110 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.864 16.223 23.472 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.843 14.901 22.868 1.00 0.00 H new ATOM 0 HG LEU A 4 18.865 16.256 23.734 1.00 0.00 H new ATOM 0 HD11 LEU A 4 18.380 17.697 25.714 1.00 0.00 H new ATOM 0 HD12 LEU A 4 17.690 18.369 24.217 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.638 17.535 25.386 1.00 0.00 H new ATOM 0 HD21 LEU A 4 18.603 15.312 26.035 1.00 0.00 H new ATOM 0 HD22 LEU A 4 16.873 15.050 25.711 1.00 0.00 H new ATOM 0 HD23 LEU A 4 18.098 14.155 24.781 1.00 0.00 H new ATOM 55 N SER A 5 17.860 15.054 20.221 1.00 0.00 N ATOM 56 CA SER A 5 18.665 14.166 19.359 1.00 0.00 C ATOM 57 C SER A 5 19.743 14.861 18.523 1.00 0.00 C ATOM 58 O SER A 5 20.933 14.748 18.824 1.00 0.00 O ATOM 59 CB SER A 5 17.747 13.347 18.461 1.00 0.00 C ATOM 60 OG SER A 5 16.706 12.774 19.221 1.00 0.00 O ATOM 0 H SER A 5 16.877 14.784 20.194 1.00 0.00 H new ATOM 0 HA SER A 5 19.217 13.523 20.045 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.329 13.982 17.680 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.318 12.563 17.963 1.00 0.00 H new ATOM 0 HG SER A 5 16.121 12.251 18.633 1.00 0.00 H new ATOM 66 N THR A 6 19.366 15.637 17.501 1.00 0.00 N ATOM 67 CA THR A 6 20.346 16.380 16.678 1.00 0.00 C ATOM 68 C THR A 6 20.933 17.631 17.343 1.00 0.00 C ATOM 69 O THR A 6 22.029 18.062 16.967 1.00 0.00 O ATOM 70 CB THR A 6 19.799 16.732 15.295 1.00 0.00 C ATOM 71 OG1 THR A 6 18.619 17.511 15.337 1.00 0.00 O ATOM 72 CG2 THR A 6 19.446 15.487 14.492 1.00 0.00 C ATOM 0 H THR A 6 18.395 15.771 17.219 1.00 0.00 H new ATOM 0 HA THR A 6 21.171 15.676 16.568 1.00 0.00 H new ATOM 0 HB THR A 6 20.606 17.299 14.831 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.321 17.703 14.423 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.061 15.781 13.516 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.338 14.874 14.361 1.00 0.00 H new ATOM 0 HG23 THR A 6 18.687 14.914 15.024 1.00 0.00 H new ATOM 80 N CYS A 7 20.235 18.195 18.342 1.00 0.00 N ATOM 81 CA CYS A 7 20.694 19.365 19.093 1.00 0.00 C ATOM 82 C CYS A 7 21.913 19.007 19.975 1.00 0.00 C ATOM 83 O CYS A 7 22.896 19.755 19.988 1.00 0.00 O ATOM 84 CB CYS A 7 19.505 19.918 19.901 1.00 0.00 C ATOM 85 SG CYS A 7 19.803 21.499 20.743 1.00 0.00 S ATOM 0 H CYS A 7 19.328 17.845 18.651 1.00 0.00 H new ATOM 0 HA CYS A 7 21.040 20.146 18.416 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.655 20.038 19.229 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.219 19.177 20.647 1.00 0.00 H new ATOM 90 N VAL A 8 21.867 17.867 20.685 1.00 0.00 N ATOM 91 CA VAL A 8 22.974 17.381 21.520 1.00 0.00 C ATOM 92 C VAL A 8 24.181 17.058 20.650 1.00 0.00 C ATOM 93 O VAL A 8 25.249 17.580 20.947 1.00 0.00 O ATOM 94 CB VAL A 8 22.575 16.166 22.384 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.773 15.516 23.091 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.613 16.617 23.486 1.00 0.00 C ATOM 0 H VAL A 8 21.053 17.253 20.694 1.00 0.00 H new ATOM 0 HA VAL A 8 23.236 18.180 22.213 1.00 0.00 H new ATOM 0 HB VAL A 8 22.125 15.444 21.703 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.430 14.668 23.683 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.492 15.172 22.347 1.00 0.00 H new ATOM 0 HG13 VAL A 8 24.249 16.246 23.745 1.00 0.00 H new ATOM 0 HG21 VAL A 8 21.331 15.759 24.096 1.00 0.00 H new ATOM 0 HG22 VAL A 8 22.102 17.363 24.113 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.720 17.050 23.035 1.00 0.00 H new ATOM 106 N LEU A 9 24.016 16.270 19.572 1.00 0.00 N ATOM 107 CA LEU A 9 25.114 15.954 18.650 1.00 0.00 C ATOM 108 C LEU A 9 25.746 17.235 18.076 1.00 0.00 C ATOM 109 O LEU A 9 26.966 17.377 18.131 1.00 0.00 O ATOM 110 CB LEU A 9 24.625 15.024 17.522 1.00 0.00 C ATOM 111 CG LEU A 9 24.316 13.584 17.969 1.00 0.00 C ATOM 112 CD1 LEU A 9 23.740 12.806 16.786 1.00 0.00 C ATOM 113 CD2 LEU A 9 25.565 12.838 18.453 1.00 0.00 C ATOM 0 H LEU A 9 23.126 15.840 19.320 1.00 0.00 H new ATOM 0 HA LEU A 9 25.887 15.430 19.213 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.727 15.454 17.078 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.383 14.993 16.740 1.00 0.00 H new ATOM 0 HG LEU A 9 23.610 13.650 18.797 1.00 0.00 H new ATOM 0 HD11 LEU A 9 23.519 11.785 17.095 1.00 0.00 H new ATOM 0 HD12 LEU A 9 22.824 13.288 16.445 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.466 12.790 15.973 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.291 11.828 18.756 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.295 12.789 17.645 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.998 13.367 19.302 1.00 0.00 H new ATOM 125 N GLY A 10 24.920 18.183 17.595 1.00 0.00 N ATOM 126 CA GLY A 10 25.368 19.477 17.074 1.00 0.00 C ATOM 127 C GLY A 10 26.239 20.214 18.089 1.00 0.00 C ATOM 128 O GLY A 10 27.362 20.608 17.768 1.00 0.00 O ATOM 0 H GLY A 10 23.908 18.064 17.559 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.930 19.325 16.152 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.502 20.089 16.822 1.00 0.00 H new ATOM 132 N LYS A 11 25.748 20.352 19.329 1.00 0.00 N ATOM 133 CA LYS A 11 26.503 20.987 20.424 1.00 0.00 C ATOM 134 C LYS A 11 27.791 20.220 20.749 1.00 0.00 C ATOM 135 O LYS A 11 28.835 20.848 20.877 1.00 0.00 O ATOM 136 CB LYS A 11 25.628 21.153 21.680 1.00 0.00 C ATOM 137 CG LYS A 11 24.606 22.295 21.546 1.00 0.00 C ATOM 138 CD LYS A 11 23.879 22.534 22.878 1.00 0.00 C ATOM 139 CE LYS A 11 22.896 23.703 22.767 1.00 0.00 C ATOM 140 NZ LYS A 11 22.438 24.155 24.103 1.00 0.00 N ATOM 0 H LYS A 11 24.820 20.029 19.603 1.00 0.00 H new ATOM 0 HA LYS A 11 26.794 21.980 20.081 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.100 20.220 21.876 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.268 21.343 22.541 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.113 23.208 21.234 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.881 22.051 20.769 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.343 21.631 23.171 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.608 22.741 23.662 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.373 24.532 22.244 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.036 23.401 22.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.774 24.947 23.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.962 23.370 24.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.257 24.465 24.664 1.00 0.00 H new ATOM 154 N LEU A 12 27.743 18.886 20.847 1.00 0.00 N ATOM 155 CA LEU A 12 28.914 18.033 21.110 1.00 0.00 C ATOM 156 C LEU A 12 30.032 18.283 20.084 1.00 0.00 C ATOM 157 O LEU A 12 31.155 18.616 20.464 1.00 0.00 O ATOM 158 CB LEU A 12 28.499 16.545 21.147 1.00 0.00 C ATOM 159 CG LEU A 12 28.934 15.808 22.425 1.00 0.00 C ATOM 160 CD1 LEU A 12 28.172 16.305 23.654 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.651 14.313 22.278 1.00 0.00 C ATOM 0 H LEU A 12 26.876 18.358 20.744 1.00 0.00 H new ATOM 0 HA LEU A 12 29.315 18.296 22.089 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.415 16.478 21.052 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.927 16.037 20.283 1.00 0.00 H new ATOM 0 HG LEU A 12 29.998 15.999 22.561 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.508 15.760 24.536 1.00 0.00 H new ATOM 0 HD12 LEU A 12 28.360 17.370 23.792 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.104 16.140 23.511 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.960 13.793 23.185 1.00 0.00 H new ATOM 0 HD22 LEU A 12 27.584 14.159 22.117 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.207 13.919 21.427 1.00 0.00 H new ATOM 173 N SER A 13 29.718 18.163 18.789 1.00 0.00 N ATOM 174 CA SER A 13 30.673 18.424 17.707 1.00 0.00 C ATOM 175 C SER A 13 31.139 19.887 17.662 1.00 0.00 C ATOM 176 O SER A 13 32.324 20.128 17.453 1.00 0.00 O ATOM 177 CB SER A 13 30.077 18.021 16.358 1.00 0.00 C ATOM 178 OG SER A 13 29.751 16.639 16.325 1.00 0.00 O ATOM 0 H SER A 13 28.794 17.882 18.462 1.00 0.00 H new ATOM 0 HA SER A 13 31.553 17.815 17.914 1.00 0.00 H new ATOM 0 HB2 SER A 13 29.182 18.612 16.163 1.00 0.00 H new ATOM 0 HB3 SER A 13 30.787 18.247 15.563 1.00 0.00 H new ATOM 0 HG SER A 13 29.371 16.413 15.450 1.00 0.00 H new ATOM 184 N GLN A 14 30.251 20.862 17.898 1.00 0.00 N ATOM 185 CA GLN A 14 30.607 22.288 17.906 1.00 0.00 C ATOM 186 C GLN A 14 31.525 22.670 19.081 1.00 0.00 C ATOM 187 O GLN A 14 32.542 23.325 18.846 1.00 0.00 O ATOM 188 CB GLN A 14 29.323 23.137 17.862 1.00 0.00 C ATOM 189 CG GLN A 14 29.559 24.657 17.783 1.00 0.00 C ATOM 190 CD GLN A 14 30.397 25.146 16.595 1.00 0.00 C ATOM 191 OE1 GLN A 14 31.253 26.008 16.733 1.00 0.00 O ATOM 192 NE2 GLN A 14 30.156 24.678 15.388 1.00 0.00 N ATOM 0 H GLN A 14 29.265 20.685 18.089 1.00 0.00 H new ATOM 0 HA GLN A 14 31.195 22.497 17.012 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.730 22.830 17.001 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.730 22.921 18.751 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.590 25.154 17.747 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.048 24.977 18.703 1.00 0.00 H new ATOM 0 HE21 GLN A 14 29.446 23.959 15.252 1.00 0.00 H new ATOM 0 HE22 GLN A 14 30.680 25.035 14.589 1.00 0.00 H new ATOM 201 N GLU A 15 31.209 22.266 20.324 1.00 0.00 N ATOM 202 CA GLU A 15 32.072 22.540 21.482 1.00 0.00 C ATOM 203 C GLU A 15 33.431 21.854 21.318 1.00 0.00 C ATOM 204 O GLU A 15 34.473 22.467 21.569 1.00 0.00 O ATOM 205 CB GLU A 15 31.392 22.186 22.816 1.00 0.00 C ATOM 206 CG GLU A 15 30.101 22.956 23.141 1.00 0.00 C ATOM 207 CD GLU A 15 30.219 24.482 23.065 1.00 0.00 C ATOM 208 OE1 GLU A 15 29.966 25.044 21.970 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.498 25.104 24.113 1.00 0.00 O ATOM 0 H GLU A 15 30.360 21.748 20.551 1.00 0.00 H new ATOM 0 HA GLU A 15 32.248 23.615 21.517 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.165 21.120 22.813 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.106 22.357 23.622 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.320 22.633 22.453 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.775 22.682 24.144 1.00 0.00 H new ATOM 216 N LEU A 16 33.439 20.601 20.837 1.00 0.00 N ATOM 217 CA LEU A 16 34.685 19.864 20.570 1.00 0.00 C ATOM 218 C LEU A 16 35.497 20.598 19.491 1.00 0.00 C ATOM 219 O LEU A 16 36.698 20.846 19.662 1.00 0.00 O ATOM 220 CB LEU A 16 34.385 18.416 20.175 1.00 0.00 C ATOM 221 CG LEU A 16 35.636 17.515 20.061 1.00 0.00 C ATOM 222 CD1 LEU A 16 36.244 17.193 21.429 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.280 16.187 19.388 1.00 0.00 C ATOM 0 H LEU A 16 32.592 20.074 20.624 1.00 0.00 H new ATOM 0 HA LEU A 16 35.285 19.826 21.479 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.707 17.984 20.911 1.00 0.00 H new ATOM 0 HB3 LEU A 16 33.862 18.414 19.219 1.00 0.00 H new ATOM 0 HG LEU A 16 36.361 18.072 19.468 1.00 0.00 H new ATOM 0 HD11 LEU A 16 37.120 16.558 21.297 1.00 0.00 H new ATOM 0 HD12 LEU A 16 36.538 18.119 21.924 1.00 0.00 H new ATOM 0 HD13 LEU A 16 35.507 16.673 22.041 1.00 0.00 H new ATOM 0 HD21 LEU A 16 36.172 15.565 19.316 1.00 0.00 H new ATOM 0 HD22 LEU A 16 34.524 15.670 19.980 1.00 0.00 H new ATOM 0 HD23 LEU A 16 34.890 16.379 18.389 1.00 0.00 H new ATOM 235 N HIS A 17 34.851 21.055 18.409 1.00 0.00 N ATOM 236 CA HIS A 17 35.497 21.767 17.313 1.00 0.00 C ATOM 237 C HIS A 17 36.110 23.087 17.824 1.00 0.00 C ATOM 238 O HIS A 17 37.246 23.396 17.468 1.00 0.00 O ATOM 239 CB HIS A 17 34.488 22.006 16.181 1.00 0.00 C ATOM 240 CG HIS A 17 35.056 22.798 15.038 1.00 0.00 C ATOM 241 ND1 HIS A 17 36.225 22.522 14.368 1.00 0.00 N ATOM 242 CD2 HIS A 17 34.505 23.918 14.481 1.00 0.00 C ATOM 243 CE1 HIS A 17 36.407 23.493 13.457 1.00 0.00 C ATOM 244 NE2 HIS A 17 35.392 24.371 13.501 1.00 0.00 N ATOM 0 H HIS A 17 33.847 20.935 18.275 1.00 0.00 H new ATOM 0 HA HIS A 17 36.310 21.162 16.913 1.00 0.00 H new ATOM 0 HB2 HIS A 17 34.136 21.044 15.808 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.620 22.530 16.581 1.00 0.00 H new ATOM 0 HD2 HIS A 17 33.561 24.369 14.748 1.00 0.00 H new ATOM 0 HE1 HIS A 17 37.250 23.558 12.785 1.00 0.00 H new ATOM 0 HE2 HIS A 17 35.288 25.209 12.928 1.00 0.00 H new ATOM 252 N LYS A 18 35.410 23.814 18.715 1.00 0.00 N ATOM 253 CA LYS A 18 35.918 25.054 19.324 1.00 0.00 C ATOM 254 C LYS A 18 37.213 24.732 20.068 1.00 0.00 C ATOM 255 O LYS A 18 38.214 25.417 19.871 1.00 0.00 O ATOM 256 CB LYS A 18 34.870 25.693 20.262 1.00 0.00 C ATOM 257 CG LYS A 18 33.734 26.386 19.502 1.00 0.00 C ATOM 258 CD LYS A 18 32.566 26.680 20.454 1.00 0.00 C ATOM 259 CE LYS A 18 31.378 27.316 19.730 1.00 0.00 C ATOM 260 NZ LYS A 18 30.188 27.334 20.599 1.00 0.00 N ATOM 0 H LYS A 18 34.475 23.556 19.032 1.00 0.00 H new ATOM 0 HA LYS A 18 36.120 25.788 18.544 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.451 24.922 20.909 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.363 26.418 20.909 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.095 27.314 19.059 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.395 25.753 18.682 1.00 0.00 H new ATOM 0 HD2 LYS A 18 32.246 25.754 20.930 1.00 0.00 H new ATOM 0 HD3 LYS A 18 32.905 27.346 21.248 1.00 0.00 H new ATOM 0 HE2 LYS A 18 31.631 28.333 19.430 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.161 26.759 18.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.344 27.543 20.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.076 26.406 21.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.302 28.066 21.329 1.00 0.00 H new ATOM 274 N LEU A 19 37.216 23.671 20.894 1.00 0.00 N ATOM 275 CA LEU A 19 38.405 23.204 21.630 1.00 0.00 C ATOM 276 C LEU A 19 39.542 22.836 20.659 1.00 0.00 C ATOM 277 O LEU A 19 40.662 23.292 20.881 1.00 0.00 O ATOM 278 CB LEU A 19 38.028 22.037 22.557 1.00 0.00 C ATOM 279 CG LEU A 19 37.130 22.425 23.752 1.00 0.00 C ATOM 280 CD1 LEU A 19 36.521 21.173 24.391 1.00 0.00 C ATOM 281 CD2 LEU A 19 37.922 23.169 24.835 1.00 0.00 C ATOM 0 H LEU A 19 36.385 23.108 21.071 1.00 0.00 H new ATOM 0 HA LEU A 19 38.778 24.014 22.257 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.517 21.274 21.969 1.00 0.00 H new ATOM 0 HB3 LEU A 19 38.943 21.585 22.940 1.00 0.00 H new ATOM 0 HG LEU A 19 36.348 23.077 23.362 1.00 0.00 H new ATOM 0 HD11 LEU A 19 35.891 21.463 25.232 1.00 0.00 H new ATOM 0 HD12 LEU A 19 35.919 20.644 23.652 1.00 0.00 H new ATOM 0 HD13 LEU A 19 37.319 20.520 24.744 1.00 0.00 H new ATOM 0 HD21 LEU A 19 37.257 23.426 25.660 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.725 22.530 25.202 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.347 24.080 24.414 1.00 0.00 H new ATOM 293 N GLN A 20 39.260 22.120 19.557 1.00 0.00 N ATOM 294 CA GLN A 20 40.241 21.776 18.527 1.00 0.00 C ATOM 295 C GLN A 20 40.864 23.061 17.929 1.00 0.00 C ATOM 296 O GLN A 20 42.080 23.113 17.738 1.00 0.00 O ATOM 297 CB GLN A 20 39.603 20.898 17.420 1.00 0.00 C ATOM 298 CG GLN A 20 39.287 19.464 17.848 1.00 0.00 C ATOM 299 CD GLN A 20 38.713 18.665 16.674 1.00 0.00 C ATOM 300 OE1 GLN A 20 37.643 18.966 16.155 1.00 0.00 O ATOM 301 NE2 GLN A 20 39.418 17.661 16.192 1.00 0.00 N ATOM 0 H GLN A 20 38.326 21.760 19.359 1.00 0.00 H new ATOM 0 HA GLN A 20 41.036 21.192 18.991 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.682 21.374 17.083 1.00 0.00 H new ATOM 0 HB3 GLN A 20 40.278 20.868 16.565 1.00 0.00 H new ATOM 0 HG2 GLN A 20 40.192 18.981 18.216 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.573 19.474 18.672 1.00 0.00 H new ATOM 0 HE21 GLN A 20 40.308 17.410 16.623 1.00 0.00 H new ATOM 0 HE22 GLN A 20 39.074 17.135 15.388 1.00 0.00 H new ATOM 310 N THR A 21 40.060 24.104 17.658 1.00 0.00 N ATOM 311 CA THR A 21 40.522 25.357 17.029 1.00 0.00 C ATOM 312 C THR A 21 41.446 26.098 18.005 1.00 0.00 C ATOM 313 O THR A 21 42.486 26.637 17.594 1.00 0.00 O ATOM 314 CB THR A 21 39.324 26.210 16.575 1.00 0.00 C ATOM 315 OG1 THR A 21 38.665 25.479 15.558 1.00 0.00 O ATOM 316 CG2 THR A 21 39.709 27.555 15.969 1.00 0.00 C ATOM 0 H THR A 21 39.062 24.102 17.871 1.00 0.00 H new ATOM 0 HA THR A 21 41.096 25.136 16.129 1.00 0.00 H new ATOM 0 HB THR A 21 38.717 26.413 17.457 1.00 0.00 H new ATOM 0 HG1 THR A 21 38.134 24.762 15.963 1.00 0.00 H new ATOM 0 HG21 THR A 21 38.808 28.093 15.676 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.259 28.142 16.705 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.336 27.393 15.093 1.00 0.00 H new ATOM 324 N TYR A 22 41.152 26.077 19.323 1.00 0.00 N ATOM 325 CA TYR A 22 42.011 26.719 20.326 1.00 0.00 C ATOM 326 C TYR A 22 43.331 25.939 20.386 1.00 0.00 C ATOM 327 O TYR A 22 44.399 26.551 20.358 1.00 0.00 O ATOM 328 CB TYR A 22 41.323 26.782 21.705 1.00 0.00 C ATOM 329 CG TYR A 22 40.000 27.524 21.789 1.00 0.00 C ATOM 330 CD1 TYR A 22 39.815 28.771 21.160 1.00 0.00 C ATOM 331 CD2 TYR A 22 38.955 26.954 22.534 1.00 0.00 C ATOM 332 CE1 TYR A 22 38.565 29.414 21.231 1.00 0.00 C ATOM 333 CE2 TYR A 22 37.693 27.574 22.588 1.00 0.00 C ATOM 334 CZ TYR A 22 37.493 28.809 21.928 1.00 0.00 C ATOM 335 OH TYR A 22 36.259 29.397 21.942 1.00 0.00 O ATOM 0 H TYR A 22 40.326 25.621 19.711 1.00 0.00 H new ATOM 0 HA TYR A 22 42.206 27.753 20.040 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.159 25.760 22.048 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.016 27.246 22.407 1.00 0.00 H new ATOM 0 HD1 TYR A 22 40.631 29.233 20.624 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.121 26.031 23.070 1.00 0.00 H new ATOM 0 HE1 TYR A 22 38.424 30.372 20.752 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.882 27.110 23.130 1.00 0.00 H new ATOM 0 HH TYR A 22 35.640 28.847 22.466 1.00 0.00 H new ATOM 345 N LEU A 23 43.254 24.598 20.386 1.00 0.00 N ATOM 346 CA LEU A 23 44.398 23.686 20.388 1.00 0.00 C ATOM 347 C LEU A 23 45.278 23.896 19.156 1.00 0.00 C ATOM 348 O LEU A 23 46.487 23.980 19.325 1.00 0.00 O ATOM 349 CB LEU A 23 43.919 22.218 20.495 1.00 0.00 C ATOM 350 CG LEU A 23 43.669 21.776 21.946 1.00 0.00 C ATOM 351 CD1 LEU A 23 42.828 20.493 21.965 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.983 21.483 22.678 1.00 0.00 C ATOM 0 H LEU A 23 42.360 24.107 20.385 1.00 0.00 H new ATOM 0 HA LEU A 23 45.009 23.908 21.263 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.001 22.098 19.920 1.00 0.00 H new ATOM 0 HB3 LEU A 23 44.665 21.564 20.044 1.00 0.00 H new ATOM 0 HG LEU A 23 43.148 22.592 22.447 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.655 20.186 22.997 1.00 0.00 H new ATOM 0 HD12 LEU A 23 41.871 20.678 21.476 1.00 0.00 H new ATOM 0 HD13 LEU A 23 43.359 19.702 21.435 1.00 0.00 H new ATOM 0 HD21 LEU A 23 44.768 21.173 23.701 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.517 20.685 22.162 1.00 0.00 H new ATOM 0 HD23 LEU A 23 45.599 22.382 22.693 1.00 0.00 H new ATOM 364 N ALA A 24 44.706 24.077 17.955 1.00 0.00 N ATOM 365 CA ALA A 24 45.482 24.333 16.734 1.00 0.00 C ATOM 366 C ALA A 24 46.388 25.571 16.915 1.00 0.00 C ATOM 367 O ALA A 24 47.569 25.544 16.553 1.00 0.00 O ATOM 368 CB ALA A 24 44.498 24.513 15.559 1.00 0.00 C ATOM 0 H ALA A 24 43.698 24.050 17.805 1.00 0.00 H new ATOM 0 HA ALA A 24 46.139 23.489 16.522 1.00 0.00 H new ATOM 0 HB1 ALA A 24 45.057 24.704 14.643 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.904 23.607 15.440 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.837 25.355 15.764 1.00 0.00 H new ATOM 374 N THR A 25 45.839 26.641 17.512 1.00 0.00 N ATOM 375 CA THR A 25 46.575 27.883 17.813 1.00 0.00 C ATOM 376 C THR A 25 47.648 27.620 18.885 1.00 0.00 C ATOM 377 O THR A 25 48.775 28.115 18.781 1.00 0.00 O ATOM 378 CB THR A 25 45.609 28.987 18.299 1.00 0.00 C ATOM 379 OG1 THR A 25 44.469 29.073 17.470 1.00 0.00 O ATOM 380 CG2 THR A 25 46.280 30.355 18.266 1.00 0.00 C ATOM 0 H THR A 25 44.862 26.670 17.803 1.00 0.00 H new ATOM 0 HA THR A 25 47.060 28.222 16.897 1.00 0.00 H new ATOM 0 HB THR A 25 45.325 28.718 19.316 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.845 28.352 17.696 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.578 31.113 18.613 1.00 0.00 H new ATOM 0 HG22 THR A 25 47.155 30.347 18.916 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.587 30.585 17.246 1.00 0.00 H new ATOM 388 N ASN A 26 47.325 26.793 19.891 1.00 0.00 N ATOM 389 CA ASN A 26 48.243 26.401 20.957 1.00 0.00 C ATOM 390 C ASN A 26 49.455 25.629 20.380 1.00 0.00 C ATOM 391 O ASN A 26 50.602 25.989 20.662 1.00 0.00 O ATOM 392 CB ASN A 26 47.439 25.628 22.025 1.00 0.00 C ATOM 393 CG ASN A 26 48.188 25.523 23.347 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.322 25.085 23.403 1.00 0.00 O ATOM 395 ND2 ASN A 26 47.588 25.940 24.442 1.00 0.00 N ATOM 0 H ASN A 26 46.400 26.373 19.983 1.00 0.00 H new ATOM 0 HA ASN A 26 48.680 27.271 21.447 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.484 26.127 22.189 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.216 24.627 21.655 1.00 0.00 H new ATOM 0 HD21 ASN A 26 48.074 25.896 25.338 1.00 0.00 H new ATOM 0 HD22 ASN A 26 46.638 26.307 24.395 1.00 0.00 H new ATOM 402 N THR A 27 49.222 24.616 19.529 1.00 0.00 N ATOM 403 CA THR A 27 50.310 23.806 18.936 1.00 0.00 C ATOM 404 C THR A 27 51.127 24.628 17.934 1.00 0.00 C ATOM 405 O THR A 27 52.353 24.549 17.956 1.00 0.00 O ATOM 406 CB THR A 27 49.740 22.584 18.196 1.00 0.00 C ATOM 407 OG1 THR A 27 48.749 21.932 18.950 1.00 0.00 O ATOM 408 CG2 THR A 27 50.803 21.535 17.898 1.00 0.00 C ATOM 0 H THR A 27 48.288 24.334 19.233 1.00 0.00 H new ATOM 0 HA THR A 27 50.950 23.483 19.757 1.00 0.00 H new ATOM 0 HB THR A 27 49.330 22.988 17.270 1.00 0.00 H new ATOM 0 HG1 THR A 27 47.937 22.481 18.967 1.00 0.00 H new ATOM 0 HG21 THR A 27 50.348 20.694 17.375 1.00 0.00 H new ATOM 0 HG22 THR A 27 51.581 21.973 17.273 1.00 0.00 H new ATOM 0 HG23 THR A 27 51.242 21.186 18.833 1.00 0.00 H new ATOM 416 N GLY A 28 50.484 25.490 17.128 1.00 0.00 N ATOM 417 CA GLY A 28 51.165 26.283 16.098 1.00 0.00 C ATOM 418 C GLY A 28 51.872 27.549 16.570 1.00 0.00 C ATOM 419 O GLY A 28 52.830 27.991 15.935 1.00 0.00 O ATOM 0 H GLY A 28 49.478 25.654 17.174 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.900 25.645 15.607 1.00 0.00 H new ATOM 0 HA3 GLY A 28 50.431 26.564 15.343 1.00 0.00 H new ATOM 423 N SER A 29 51.426 28.176 17.665 1.00 0.00 N ATOM 424 CA SER A 29 52.008 29.429 18.199 1.00 0.00 C ATOM 425 C SER A 29 52.200 29.426 19.721 1.00 0.00 C ATOM 426 O SER A 29 53.204 29.949 20.203 1.00 0.00 O ATOM 427 CB SER A 29 51.142 30.638 17.808 1.00 0.00 C ATOM 428 OG SER A 29 51.226 30.888 16.419 1.00 0.00 O ATOM 0 H SER A 29 50.642 27.829 18.217 1.00 0.00 H new ATOM 0 HA SER A 29 52.998 29.502 17.749 1.00 0.00 H new ATOM 0 HB2 SER A 29 50.105 30.453 18.087 1.00 0.00 H new ATOM 0 HB3 SER A 29 51.468 31.519 18.361 1.00 0.00 H new ATOM 0 HG SER A 29 50.667 31.660 16.191 1.00 0.00 H new ATOM 434 N GLY A 30 51.266 28.861 20.496 1.00 0.00 N ATOM 435 CA GLY A 30 51.325 28.843 21.961 1.00 0.00 C ATOM 436 C GLY A 30 52.487 28.071 22.604 1.00 0.00 C ATOM 437 O GLY A 30 53.121 28.552 23.548 1.00 0.00 O ATOM 0 H GLY A 30 50.439 28.399 20.118 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.369 29.874 22.311 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.391 28.420 22.332 1.00 0.00 H new ATOM 441 N THR A 31 52.805 26.892 22.053 1.00 0.00 N ATOM 442 CA THR A 31 53.941 26.056 22.522 1.00 0.00 C ATOM 443 C THR A 31 55.334 26.563 22.078 1.00 0.00 C ATOM 444 O THR A 31 56.190 26.695 22.955 1.00 0.00 O ATOM 445 CB THR A 31 53.795 24.591 22.121 1.00 0.00 C ATOM 446 OG1 THR A 31 52.527 24.090 22.425 1.00 0.00 O ATOM 447 CG2 THR A 31 54.787 23.684 22.847 1.00 0.00 C ATOM 0 H THR A 31 52.291 26.484 21.273 1.00 0.00 H new ATOM 0 HA THR A 31 53.891 26.144 23.607 1.00 0.00 H new ATOM 0 HB THR A 31 53.978 24.582 21.046 1.00 0.00 H new ATOM 0 HG1 THR A 31 51.856 24.536 21.867 1.00 0.00 H new ATOM 0 HG21 THR A 31 54.640 22.653 22.525 1.00 0.00 H new ATOM 0 HG22 THR A 31 55.805 23.996 22.612 1.00 0.00 H new ATOM 0 HG23 THR A 31 54.625 23.755 23.923 1.00 0.00 H new ATOM 455 N PRO A 32 55.580 26.952 20.801 1.00 0.00 N ATOM 456 CA PRO A 32 56.855 27.528 20.365 1.00 0.00 C ATOM 457 C PRO A 32 57.230 28.884 21.042 1.00 0.00 C ATOM 458 O PRO A 32 58.433 29.109 21.185 1.00 0.00 O ATOM 459 CB PRO A 32 56.741 27.742 18.848 1.00 0.00 C ATOM 460 CG PRO A 32 55.648 26.753 18.432 1.00 0.00 C ATOM 461 CD PRO A 32 54.702 26.820 19.652 1.00 0.00 C ATOM 0 HA PRO A 32 57.647 26.837 20.653 1.00 0.00 H new ATOM 0 HB2 PRO A 32 56.467 28.769 18.606 1.00 0.00 H new ATOM 0 HB3 PRO A 32 57.684 27.536 18.341 1.00 0.00 H new ATOM 0 HG2 PRO A 32 55.151 27.053 17.509 1.00 0.00 H new ATOM 0 HG3 PRO A 32 56.041 25.749 18.271 1.00 0.00 H new ATOM 0 HD2 PRO A 32 54.020 27.667 19.577 1.00 0.00 H new ATOM 0 HD3 PRO A 32 54.088 25.922 19.725 1.00 0.00 H new HETATM 469 N NH2 A 33 56.264 29.763 21.425 1.00 0.00 N TER 472 NH2 A 33