USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= 0.902 K(o=2,f=-2.9!) USER MOD Set 1.2: A 27 THR OG1 : rot -70:sc= 1.09 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 174:sc= 1.27 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.03 K(o=2.3,f=-4.5!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.549 X(o=1.1,f=0.96) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.0416 USER MOD Set 3.3: A 6 THR OG1 : rot -170:sc= 0.47 USER MOD Single : A 1 CYS N :NH3+ 140:sc= 0.0171 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 77:sc= 0.877 USER MOD Single : A 17 HIS : no HD1:sc=-0.00896 X(o=-0.009,f=-0.34) USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= 0.886 (180deg=-0.577!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 21 THR OG1 : rot 8:sc= 0.764 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 42.731 30.137 24.774 1.00 0.00 N ATOM 2 CA CYS A 1 43.019 28.709 25.078 1.00 0.00 C ATOM 3 C CYS A 1 44.329 28.659 25.851 1.00 0.00 C ATOM 4 O CYS A 1 45.301 29.241 25.386 1.00 0.00 O ATOM 5 CB CYS A 1 43.108 27.856 23.777 1.00 0.00 C ATOM 6 SG CYS A 1 43.926 26.251 23.959 1.00 0.00 S ATOM 0 H1 CYS A 1 42.349 30.217 23.810 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.034 30.503 25.453 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.608 30.691 24.846 1.00 0.00 H new ATOM 0 HA CYS A 1 42.209 28.285 25.672 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.098 27.690 23.401 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.639 28.432 23.020 1.00 0.00 H new ATOM 11 N SER A 2 44.364 27.923 26.965 1.00 0.00 N ATOM 12 CA SER A 2 45.563 27.849 27.839 1.00 0.00 C ATOM 13 C SER A 2 46.435 26.586 27.689 1.00 0.00 C ATOM 14 O SER A 2 47.582 26.607 28.147 1.00 0.00 O ATOM 15 CB SER A 2 45.113 27.983 29.306 1.00 0.00 C ATOM 16 OG SER A 2 44.250 29.106 29.420 1.00 0.00 O ATOM 0 H SER A 2 43.577 27.363 27.294 1.00 0.00 H new ATOM 0 HA SER A 2 46.205 28.669 27.518 1.00 0.00 H new ATOM 0 HB2 SER A 2 44.598 27.077 29.627 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.979 28.105 29.957 1.00 0.00 H new ATOM 0 HG SER A 2 43.956 29.200 30.350 1.00 0.00 H new ATOM 22 N ASN A 3 45.945 25.482 27.077 1.00 0.00 N ATOM 23 CA ASN A 3 46.714 24.271 26.819 1.00 0.00 C ATOM 24 C ASN A 3 46.064 23.517 25.660 1.00 0.00 C ATOM 25 O ASN A 3 44.957 22.996 25.800 1.00 0.00 O ATOM 26 CB ASN A 3 46.799 23.373 28.086 1.00 0.00 C ATOM 27 CG ASN A 3 47.576 22.099 27.750 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.505 22.112 26.960 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.181 20.959 28.249 1.00 0.00 N ATOM 0 H ASN A 3 44.982 25.421 26.747 1.00 0.00 H new ATOM 0 HA ASN A 3 47.735 24.544 26.554 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.293 23.911 28.895 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.798 23.121 28.435 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.648 20.094 27.977 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.405 20.933 28.911 1.00 0.00 H new ATOM 36 N LEU A 4 46.747 23.444 24.514 1.00 0.00 N ATOM 37 CA LEU A 4 46.280 22.790 23.269 1.00 0.00 C ATOM 38 C LEU A 4 45.668 21.385 23.421 1.00 0.00 C ATOM 39 O LEU A 4 44.525 21.198 22.981 1.00 0.00 O ATOM 40 CB LEU A 4 47.396 22.821 22.228 1.00 0.00 C ATOM 41 CG LEU A 4 47.771 24.234 21.751 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.130 24.231 21.053 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.740 24.805 20.772 1.00 0.00 C ATOM 0 H LEU A 4 47.677 23.852 24.415 1.00 0.00 H new ATOM 0 HA LEU A 4 45.429 23.381 22.932 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.282 22.343 22.647 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.091 22.227 21.366 1.00 0.00 H new ATOM 0 HG LEU A 4 47.802 24.857 22.645 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.373 25.242 20.725 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.895 23.881 21.747 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.094 23.568 20.189 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.047 25.804 20.462 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.672 24.159 19.897 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.766 24.859 21.259 1.00 0.00 H new ATOM 55 N SER A 5 46.328 20.436 24.107 1.00 0.00 N ATOM 56 CA SER A 5 45.755 19.090 24.326 1.00 0.00 C ATOM 57 C SER A 5 44.409 19.142 25.067 1.00 0.00 C ATOM 58 O SER A 5 43.404 18.628 24.563 1.00 0.00 O ATOM 59 CB SER A 5 46.751 18.146 25.042 1.00 0.00 C ATOM 60 OG SER A 5 47.106 18.585 26.348 1.00 0.00 O ATOM 0 H SER A 5 47.252 20.571 24.518 1.00 0.00 H new ATOM 0 HA SER A 5 45.562 18.675 23.337 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.313 17.150 25.108 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.654 18.057 24.438 1.00 0.00 H new ATOM 0 HG SER A 5 47.734 17.948 26.748 1.00 0.00 H new ATOM 66 N THR A 6 44.370 19.840 26.211 1.00 0.00 N ATOM 67 CA THR A 6 43.165 20.040 27.028 1.00 0.00 C ATOM 68 C THR A 6 42.079 20.787 26.263 1.00 0.00 C ATOM 69 O THR A 6 40.920 20.398 26.341 1.00 0.00 O ATOM 70 CB THR A 6 43.506 20.814 28.312 1.00 0.00 C ATOM 71 OG1 THR A 6 44.544 20.179 29.016 1.00 0.00 O ATOM 72 CG2 THR A 6 42.341 20.911 29.287 1.00 0.00 C ATOM 0 H THR A 6 45.196 20.292 26.603 1.00 0.00 H new ATOM 0 HA THR A 6 42.785 19.051 27.285 1.00 0.00 H new ATOM 0 HB THR A 6 43.784 21.811 27.970 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.640 20.591 29.900 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.651 21.469 30.170 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.507 21.424 28.808 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.029 19.909 29.582 1.00 0.00 H new ATOM 80 N CYS A 7 42.415 21.818 25.471 1.00 0.00 N ATOM 81 CA CYS A 7 41.461 22.573 24.652 1.00 0.00 C ATOM 82 C CYS A 7 40.758 21.662 23.631 1.00 0.00 C ATOM 83 O CYS A 7 39.532 21.711 23.541 1.00 0.00 O ATOM 84 CB CYS A 7 42.158 23.764 23.975 1.00 0.00 C ATOM 85 SG CYS A 7 42.701 25.084 25.100 1.00 0.00 S ATOM 0 H CYS A 7 43.374 22.154 25.382 1.00 0.00 H new ATOM 0 HA CYS A 7 40.685 22.971 25.306 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.026 23.394 23.429 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.477 24.193 23.239 1.00 0.00 H new ATOM 90 N VAL A 8 41.492 20.818 22.883 1.00 0.00 N ATOM 91 CA VAL A 8 40.891 19.882 21.904 1.00 0.00 C ATOM 92 C VAL A 8 40.057 18.817 22.627 1.00 0.00 C ATOM 93 O VAL A 8 38.901 18.618 22.264 1.00 0.00 O ATOM 94 CB VAL A 8 41.939 19.265 20.969 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.304 18.272 19.983 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.619 20.355 20.126 1.00 0.00 C ATOM 0 H VAL A 8 42.509 20.762 22.936 1.00 0.00 H new ATOM 0 HA VAL A 8 40.221 20.453 21.262 1.00 0.00 H new ATOM 0 HB VAL A 8 42.658 18.753 21.608 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.077 17.856 19.337 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.822 17.467 20.537 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.562 18.788 19.374 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.359 19.898 19.469 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.870 20.871 19.525 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.111 21.070 20.785 1.00 0.00 H new ATOM 106 N LEU A 9 40.594 18.131 23.668 1.00 0.00 N ATOM 107 CA LEU A 9 39.871 17.096 24.415 1.00 0.00 C ATOM 108 C LEU A 9 38.599 17.679 25.061 1.00 0.00 C ATOM 109 O LEU A 9 37.531 17.041 25.038 1.00 0.00 O ATOM 110 CB LEU A 9 40.820 16.512 25.503 1.00 0.00 C ATOM 111 CG LEU A 9 41.877 15.567 24.916 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.974 15.323 25.950 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.273 14.213 24.538 1.00 0.00 C ATOM 0 H LEU A 9 41.544 18.288 24.006 1.00 0.00 H new ATOM 0 HA LEU A 9 39.561 16.303 23.734 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.318 17.330 26.023 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.229 15.975 26.245 1.00 0.00 H new ATOM 0 HG LEU A 9 42.280 16.040 24.020 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.725 14.652 25.533 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.442 16.271 26.214 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.539 14.872 26.842 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.051 13.570 24.126 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.847 13.744 25.425 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.490 14.359 23.793 1.00 0.00 H new ATOM 125 N GLY A 10 38.673 18.908 25.575 1.00 0.00 N ATOM 126 CA GLY A 10 37.577 19.652 26.168 1.00 0.00 C ATOM 127 C GLY A 10 36.540 19.959 25.115 1.00 0.00 C ATOM 128 O GLY A 10 35.352 19.687 25.313 1.00 0.00 O ATOM 0 H GLY A 10 39.548 19.432 25.586 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.128 19.074 26.976 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.949 20.578 26.606 1.00 0.00 H new ATOM 132 N LYS A 11 36.940 20.482 23.922 1.00 0.00 N ATOM 133 CA LYS A 11 36.031 20.774 22.816 1.00 0.00 C ATOM 134 C LYS A 11 35.347 19.495 22.337 1.00 0.00 C ATOM 135 O LYS A 11 34.132 19.535 22.170 1.00 0.00 O ATOM 136 CB LYS A 11 36.736 21.517 21.674 1.00 0.00 C ATOM 137 CG LYS A 11 36.795 23.032 21.930 1.00 0.00 C ATOM 138 CD LYS A 11 35.423 23.704 21.747 1.00 0.00 C ATOM 139 CE LYS A 11 35.502 25.203 22.054 1.00 0.00 C ATOM 140 NZ LYS A 11 34.164 25.828 21.959 1.00 0.00 N ATOM 0 H LYS A 11 37.913 20.708 23.716 1.00 0.00 H new ATOM 0 HA LYS A 11 35.258 21.449 23.183 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.748 21.128 21.557 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.211 21.327 20.738 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.155 23.214 22.942 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.515 23.487 21.249 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.075 23.556 20.725 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.692 23.232 22.404 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.909 25.353 23.054 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.185 25.687 21.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.221 26.819 22.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.833 25.791 20.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.496 25.313 22.568 1.00 0.00 H new ATOM 154 N LEU A 12 36.050 18.372 22.169 1.00 0.00 N ATOM 155 CA LEU A 12 35.424 17.096 21.750 1.00 0.00 C ATOM 156 C LEU A 12 34.310 16.748 22.750 1.00 0.00 C ATOM 157 O LEU A 12 33.217 16.372 22.341 1.00 0.00 O ATOM 158 CB LEU A 12 36.483 15.984 21.668 1.00 0.00 C ATOM 159 CG LEU A 12 37.466 16.112 20.490 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.626 15.131 20.685 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.802 15.800 19.143 1.00 0.00 C ATOM 0 H LEU A 12 37.058 18.311 22.315 1.00 0.00 H new ATOM 0 HA LEU A 12 34.988 17.196 20.756 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.052 15.975 22.598 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.975 15.023 21.595 1.00 0.00 H new ATOM 0 HG LEU A 12 37.816 17.144 20.474 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.323 15.221 19.851 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.143 15.360 21.617 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.239 14.113 20.726 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.535 15.904 18.343 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.419 14.780 19.154 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.979 16.495 18.973 1.00 0.00 H new ATOM 173 N SER A 13 34.581 16.888 24.051 1.00 0.00 N ATOM 174 CA SER A 13 33.612 16.626 25.133 1.00 0.00 C ATOM 175 C SER A 13 32.445 17.646 25.091 1.00 0.00 C ATOM 176 O SER A 13 31.305 17.269 25.348 1.00 0.00 O ATOM 177 CB SER A 13 34.316 16.640 26.490 1.00 0.00 C ATOM 178 OG SER A 13 35.438 15.753 26.498 1.00 0.00 O ATOM 0 H SER A 13 35.493 17.191 24.393 1.00 0.00 H new ATOM 0 HA SER A 13 33.184 15.635 24.983 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.647 17.652 26.721 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.613 16.349 27.271 1.00 0.00 H new ATOM 0 HG SER A 13 36.185 16.166 26.017 1.00 0.00 H new ATOM 184 N GLN A 14 32.713 18.912 24.722 1.00 0.00 N ATOM 185 CA GLN A 14 31.715 19.991 24.594 1.00 0.00 C ATOM 186 C GLN A 14 30.785 19.679 23.415 1.00 0.00 C ATOM 187 O GLN A 14 29.566 19.711 23.583 1.00 0.00 O ATOM 188 CB GLN A 14 32.448 21.327 24.436 1.00 0.00 C ATOM 189 CG GLN A 14 31.525 22.526 24.657 1.00 0.00 C ATOM 190 CD GLN A 14 32.316 23.836 24.773 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.514 24.568 23.806 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.790 24.189 25.948 1.00 0.00 N ATOM 0 H GLN A 14 33.658 19.222 24.498 1.00 0.00 H new ATOM 0 HA GLN A 14 31.092 20.062 25.486 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.274 21.372 25.146 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.882 21.385 23.438 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.819 22.599 23.830 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.940 22.373 25.564 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.634 23.593 26.761 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.313 25.059 26.046 1.00 0.00 H new ATOM 201 N GLU A 15 31.317 19.287 22.244 1.00 0.00 N ATOM 202 CA GLU A 15 30.522 18.911 21.066 1.00 0.00 C ATOM 203 C GLU A 15 29.734 17.621 21.386 1.00 0.00 C ATOM 204 O GLU A 15 28.554 17.535 21.019 1.00 0.00 O ATOM 205 CB GLU A 15 31.369 18.767 19.821 1.00 0.00 C ATOM 206 CG GLU A 15 32.207 20.004 19.428 1.00 0.00 C ATOM 207 CD GLU A 15 31.449 21.343 19.552 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.399 21.496 18.885 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.854 22.239 20.344 1.00 0.00 O ATOM 0 H GLU A 15 32.323 19.222 22.089 1.00 0.00 H new ATOM 0 HA GLU A 15 29.819 19.714 20.845 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.045 17.924 19.961 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.714 18.516 18.987 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.096 20.042 20.057 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.549 19.886 18.400 1.00 0.00 H new ATOM 216 N LEU A 16 30.294 16.669 22.165 1.00 0.00 N ATOM 217 CA LEU A 16 29.601 15.432 22.554 1.00 0.00 C ATOM 218 C LEU A 16 28.403 15.833 23.444 1.00 0.00 C ATOM 219 O LEU A 16 27.311 15.295 23.248 1.00 0.00 O ATOM 220 CB LEU A 16 30.551 14.478 23.317 1.00 0.00 C ATOM 221 CG LEU A 16 31.445 13.648 22.387 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.597 13.021 23.180 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.675 12.497 21.736 1.00 0.00 C ATOM 0 H LEU A 16 31.240 16.742 22.539 1.00 0.00 H new ATOM 0 HA LEU A 16 29.259 14.898 21.667 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.179 15.062 23.989 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.959 13.805 23.938 1.00 0.00 H new ATOM 0 HG LEU A 16 31.812 14.329 21.620 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.224 12.435 22.509 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.194 13.809 23.639 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.193 12.373 23.958 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.344 11.934 21.085 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.282 11.838 22.510 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.849 12.898 21.148 1.00 0.00 H new ATOM 235 N HIS A 17 28.530 16.825 24.351 1.00 0.00 N ATOM 236 CA HIS A 17 27.423 17.280 25.187 1.00 0.00 C ATOM 237 C HIS A 17 26.350 17.920 24.271 1.00 0.00 C ATOM 238 O HIS A 17 25.155 17.766 24.544 1.00 0.00 O ATOM 239 CB HIS A 17 27.940 18.245 26.261 1.00 0.00 C ATOM 240 CG HIS A 17 26.899 18.557 27.316 1.00 0.00 C ATOM 241 ND1 HIS A 17 25.736 19.279 27.129 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.945 18.188 28.638 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.101 19.341 28.313 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.804 18.711 29.267 1.00 0.00 N ATOM 0 H HIS A 17 29.404 17.325 24.516 1.00 0.00 H new ATOM 0 HA HIS A 17 26.963 16.446 25.716 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.818 17.812 26.740 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.260 19.173 25.787 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.720 17.601 29.109 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.153 19.832 28.474 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.558 18.629 30.253 1.00 0.00 H new ATOM 252 N LYS A 18 26.726 18.620 23.195 1.00 0.00 N ATOM 253 CA LYS A 18 25.747 19.213 22.253 1.00 0.00 C ATOM 254 C LYS A 18 24.984 18.065 21.574 1.00 0.00 C ATOM 255 O LYS A 18 23.764 18.149 21.478 1.00 0.00 O ATOM 256 CB LYS A 18 26.397 20.125 21.197 1.00 0.00 C ATOM 257 CG LYS A 18 27.019 21.392 21.795 1.00 0.00 C ATOM 258 CD LYS A 18 27.659 22.212 20.676 1.00 0.00 C ATOM 259 CE LYS A 18 28.675 23.214 21.228 1.00 0.00 C ATOM 260 NZ LYS A 18 29.523 23.748 20.135 1.00 0.00 N ATOM 0 H LYS A 18 27.700 18.795 22.947 1.00 0.00 H new ATOM 0 HA LYS A 18 25.071 19.853 22.821 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.167 19.565 20.667 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.646 20.410 20.460 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.256 21.981 22.304 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.767 21.127 22.542 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.152 21.544 19.970 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.884 22.744 20.124 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.154 24.032 21.725 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.300 22.731 21.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.473 23.957 20.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.594 23.043 19.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.098 24.620 19.760 1.00 0.00 H new ATOM 274 N LEU A 19 25.679 16.996 21.166 1.00 0.00 N ATOM 275 CA LEU A 19 25.086 15.803 20.542 1.00 0.00 C ATOM 276 C LEU A 19 24.071 15.146 21.514 1.00 0.00 C ATOM 277 O LEU A 19 23.019 14.695 21.067 1.00 0.00 O ATOM 278 CB LEU A 19 26.167 14.806 20.079 1.00 0.00 C ATOM 279 CG LEU A 19 27.027 15.272 18.886 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.241 14.358 18.726 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.260 15.229 17.561 1.00 0.00 C ATOM 0 H LEU A 19 26.693 16.933 21.262 1.00 0.00 H new ATOM 0 HA LEU A 19 24.549 16.113 19.646 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.827 14.594 20.920 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.681 13.868 19.811 1.00 0.00 H new ATOM 0 HG LEU A 19 27.319 16.299 19.104 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.842 14.695 17.881 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.842 14.390 19.634 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.906 13.336 18.548 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.910 15.566 16.753 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.934 14.208 17.362 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.389 15.882 17.623 1.00 0.00 H new ATOM 293 N GLN A 20 24.337 15.158 22.822 1.00 0.00 N ATOM 294 CA GLN A 20 23.420 14.631 23.861 1.00 0.00 C ATOM 295 C GLN A 20 22.141 15.490 23.955 1.00 0.00 C ATOM 296 O GLN A 20 21.061 14.964 24.220 1.00 0.00 O ATOM 297 CB GLN A 20 24.087 14.624 25.252 1.00 0.00 C ATOM 298 CG GLN A 20 25.248 13.629 25.440 1.00 0.00 C ATOM 299 CD GLN A 20 26.031 13.914 26.729 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.697 14.774 27.527 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.111 13.207 26.995 1.00 0.00 N ATOM 0 H GLN A 20 25.204 15.537 23.204 1.00 0.00 H new ATOM 0 HA GLN A 20 23.170 13.612 23.567 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.458 15.628 25.460 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.323 14.405 25.998 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.856 12.612 25.469 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.921 13.687 24.584 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.417 12.480 26.348 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.641 13.387 27.848 1.00 0.00 H new ATOM 310 N THR A 21 22.244 16.810 23.750 1.00 0.00 N ATOM 311 CA THR A 21 21.121 17.766 23.809 1.00 0.00 C ATOM 312 C THR A 21 20.354 17.958 22.504 1.00 0.00 C ATOM 313 O THR A 21 19.170 18.294 22.540 1.00 0.00 O ATOM 314 CB THR A 21 21.554 19.142 24.337 1.00 0.00 C ATOM 315 OG1 THR A 21 22.659 19.656 23.645 1.00 0.00 O ATOM 316 CG2 THR A 21 21.938 19.074 25.812 1.00 0.00 C ATOM 0 H THR A 21 23.134 17.258 23.532 1.00 0.00 H new ATOM 0 HA THR A 21 20.435 17.291 24.510 1.00 0.00 H new ATOM 0 HB THR A 21 20.693 19.794 24.190 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.852 19.089 22.870 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.240 20.064 26.155 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.083 18.733 26.395 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.766 18.377 25.941 1.00 0.00 H new ATOM 324 N TYR A 22 20.965 17.731 21.332 1.00 0.00 N ATOM 325 CA TYR A 22 20.331 17.892 20.011 1.00 0.00 C ATOM 326 C TYR A 22 18.922 17.267 19.870 1.00 0.00 C ATOM 327 O TYR A 22 18.026 17.969 19.398 1.00 0.00 O ATOM 328 CB TYR A 22 21.252 17.438 18.865 1.00 0.00 C ATOM 329 CG TYR A 22 22.034 18.535 18.149 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.410 19.731 17.734 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.393 18.339 17.823 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.127 20.725 17.029 1.00 0.00 C ATOM 333 CE2 TYR A 22 24.123 19.318 17.112 1.00 0.00 C ATOM 334 CZ TYR A 22 23.486 20.513 16.710 1.00 0.00 C ATOM 335 OH TYR A 22 24.178 21.451 16.009 1.00 0.00 O ATOM 0 H TYR A 22 21.936 17.423 21.273 1.00 0.00 H new ATOM 0 HA TYR A 22 20.173 18.968 19.931 1.00 0.00 H new ATOM 0 HB2 TYR A 22 21.964 16.716 19.264 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.646 16.913 18.127 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.366 19.890 17.959 1.00 0.00 H new ATOM 0 HD2 TYR A 22 23.884 17.425 18.122 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.638 21.642 16.736 1.00 0.00 H new ATOM 0 HE2 TYR A 22 25.164 19.153 16.877 1.00 0.00 H new ATOM 0 HH TYR A 22 25.100 21.146 15.877 1.00 0.00 H new ATOM 345 N PRO A 23 18.656 16.013 20.312 1.00 0.00 N ATOM 346 CA PRO A 23 17.321 15.401 20.284 1.00 0.00 C ATOM 347 C PRO A 23 16.239 16.141 21.092 1.00 0.00 C ATOM 348 O PRO A 23 15.063 15.781 21.002 1.00 0.00 O ATOM 349 CB PRO A 23 17.521 13.981 20.850 1.00 0.00 C ATOM 350 CG PRO A 23 18.999 13.670 20.642 1.00 0.00 C ATOM 351 CD PRO A 23 19.627 15.055 20.840 1.00 0.00 C ATOM 0 HA PRO A 23 16.944 15.428 19.262 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.255 13.937 21.906 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.890 13.259 20.332 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.372 12.943 21.363 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.199 13.266 19.650 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.830 15.245 21.894 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.578 15.132 20.313 1.00 0.00 H new ATOM 359 N ARG A 24 16.615 17.148 21.908 1.00 0.00 N ATOM 360 CA ARG A 24 15.717 17.937 22.766 1.00 0.00 C ATOM 361 C ARG A 24 15.655 19.413 22.337 1.00 0.00 C ATOM 362 O ARG A 24 14.572 19.994 22.403 1.00 0.00 O ATOM 363 CB ARG A 24 16.164 17.768 24.236 1.00 0.00 C ATOM 364 CG ARG A 24 14.968 17.566 25.186 1.00 0.00 C ATOM 365 CD ARG A 24 15.443 17.326 26.628 1.00 0.00 C ATOM 366 NE ARG A 24 14.327 16.932 27.512 1.00 0.00 N ATOM 367 CZ ARG A 24 14.413 16.323 28.686 1.00 0.00 C ATOM 368 NH1 ARG A 24 15.563 16.038 29.245 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.334 15.996 29.338 1.00 0.00 N ATOM 0 H ARG A 24 17.589 17.442 21.988 1.00 0.00 H new ATOM 0 HA ARG A 24 14.698 17.565 22.660 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.837 16.914 24.314 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.728 18.647 24.546 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.321 18.443 25.154 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.372 16.718 24.850 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.205 16.547 26.635 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.910 18.233 27.013 1.00 0.00 H new ATOM 0 HE ARG A 24 13.387 17.153 27.183 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.434 16.286 28.775 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.588 15.568 30.150 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.417 16.208 28.945 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.406 15.527 30.241 1.00 0.00 H new ATOM 383 N THR A 25 16.771 20.003 21.885 1.00 0.00 N ATOM 384 CA THR A 25 16.860 21.399 21.430 1.00 0.00 C ATOM 385 C THR A 25 17.952 21.571 20.379 1.00 0.00 C ATOM 386 O THR A 25 18.955 20.865 20.418 1.00 0.00 O ATOM 387 CB THR A 25 17.054 22.322 22.646 1.00 0.00 C ATOM 388 OG1 THR A 25 16.861 23.661 22.253 1.00 0.00 O ATOM 389 CG2 THR A 25 18.417 22.195 23.342 1.00 0.00 C ATOM 0 H THR A 25 17.661 19.509 21.824 1.00 0.00 H new ATOM 0 HA THR A 25 15.928 21.681 20.940 1.00 0.00 H new ATOM 0 HB THR A 25 16.312 22.003 23.378 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.983 24.250 23.027 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.460 22.883 24.186 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.549 21.174 23.700 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.210 22.437 22.635 1.00 0.00 H new ATOM 397 N ASN A 26 17.777 22.503 19.429 1.00 0.00 N ATOM 398 CA ASN A 26 18.732 22.750 18.336 1.00 0.00 C ATOM 399 C ASN A 26 18.998 24.234 17.993 1.00 0.00 C ATOM 400 O ASN A 26 20.063 24.549 17.478 1.00 0.00 O ATOM 401 CB ASN A 26 18.278 21.963 17.100 1.00 0.00 C ATOM 402 CG ASN A 26 16.870 22.291 16.624 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.467 23.439 16.484 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.035 21.300 16.411 1.00 0.00 N ATOM 0 H ASN A 26 16.960 23.113 19.397 1.00 0.00 H new ATOM 0 HA ASN A 26 19.700 22.400 18.694 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.977 22.155 16.286 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.333 20.897 17.323 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.073 21.494 16.135 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.349 20.336 16.522 1.00 0.00 H new ATOM 411 N THR A 27 18.038 25.148 18.238 1.00 0.00 N ATOM 412 CA THR A 27 18.126 26.580 17.931 1.00 0.00 C ATOM 413 C THR A 27 17.688 27.444 19.107 1.00 0.00 C ATOM 414 O THR A 27 17.086 26.973 20.075 1.00 0.00 O ATOM 415 CB THR A 27 17.326 26.894 16.656 1.00 0.00 C ATOM 416 OG1 THR A 27 16.098 26.205 16.622 1.00 0.00 O ATOM 417 CG2 THR A 27 18.103 26.522 15.388 1.00 0.00 C ATOM 0 H THR A 27 17.150 24.895 18.671 1.00 0.00 H new ATOM 0 HA THR A 27 19.172 26.827 17.748 1.00 0.00 H new ATOM 0 HB THR A 27 17.148 27.969 16.681 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.263 25.248 16.492 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.502 26.760 14.510 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.035 27.086 15.354 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.325 25.455 15.397 1.00 0.00 H new ATOM 425 N GLY A 28 18.006 28.746 19.047 1.00 0.00 N ATOM 426 CA GLY A 28 17.700 29.744 20.078 1.00 0.00 C ATOM 427 C GLY A 28 18.975 30.376 20.630 1.00 0.00 C ATOM 428 O GLY A 28 19.198 31.582 20.509 1.00 0.00 O ATOM 0 H GLY A 28 18.501 29.145 18.250 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.059 30.519 19.659 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.143 29.274 20.889 1.00 0.00 H new ATOM 432 N SER A 29 19.852 29.559 21.235 1.00 0.00 N ATOM 433 CA SER A 29 21.151 29.978 21.784 1.00 0.00 C ATOM 434 C SER A 29 22.297 29.407 20.932 1.00 0.00 C ATOM 435 O SER A 29 22.760 28.298 21.189 1.00 0.00 O ATOM 436 CB SER A 29 21.273 29.557 23.256 1.00 0.00 C ATOM 437 OG SER A 29 20.221 30.147 24.029 1.00 0.00 O ATOM 0 H SER A 29 19.672 28.563 21.359 1.00 0.00 H new ATOM 0 HA SER A 29 21.219 31.065 21.747 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.228 28.471 23.336 1.00 0.00 H new ATOM 0 HB3 SER A 29 22.241 29.865 23.651 1.00 0.00 H new ATOM 0 HG SER A 29 20.308 29.870 24.965 1.00 0.00 H new ATOM 443 N GLY A 30 22.705 30.149 19.893 1.00 0.00 N ATOM 444 CA GLY A 30 23.748 29.740 18.939 1.00 0.00 C ATOM 445 C GLY A 30 25.128 30.381 19.171 1.00 0.00 C ATOM 446 O GLY A 30 25.888 29.922 20.026 1.00 0.00 O ATOM 0 H GLY A 30 22.313 31.068 19.687 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.855 28.656 18.983 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.414 29.986 17.931 1.00 0.00 H new ATOM 450 N THR A 31 25.479 31.414 18.387 1.00 0.00 N ATOM 451 CA THR A 31 26.784 32.114 18.489 1.00 0.00 C ATOM 452 C THR A 31 26.633 33.637 18.287 1.00 0.00 C ATOM 453 O THR A 31 26.139 34.049 17.235 1.00 0.00 O ATOM 454 CB THR A 31 27.848 31.493 17.555 1.00 0.00 C ATOM 455 OG1 THR A 31 29.062 32.212 17.694 1.00 0.00 O ATOM 456 CG2 THR A 31 27.511 31.451 16.058 1.00 0.00 C ATOM 0 H THR A 31 24.870 31.793 17.662 1.00 0.00 H new ATOM 0 HA THR A 31 27.149 31.971 19.506 1.00 0.00 H new ATOM 0 HB THR A 31 27.909 30.453 17.877 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.742 31.822 17.106 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.336 30.993 15.512 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.605 30.864 15.905 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.352 32.465 15.692 1.00 0.00 H new ATOM 464 N PRO A 32 27.045 34.498 19.247 1.00 0.00 N ATOM 465 CA PRO A 32 26.986 35.965 19.124 1.00 0.00 C ATOM 466 C PRO A 32 27.792 36.629 17.968 1.00 0.00 C ATOM 467 O PRO A 32 27.748 37.859 17.841 1.00 0.00 O ATOM 468 CB PRO A 32 27.508 36.513 20.468 1.00 0.00 C ATOM 469 CG PRO A 32 27.379 35.347 21.450 1.00 0.00 C ATOM 470 CD PRO A 32 27.594 34.127 20.554 1.00 0.00 C ATOM 0 HA PRO A 32 25.953 36.212 18.879 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.543 36.845 20.383 1.00 0.00 H new ATOM 0 HB3 PRO A 32 26.924 37.372 20.797 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.124 35.402 22.244 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.401 35.329 21.931 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.652 33.878 20.478 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.088 33.250 20.957 1.00 0.00 H new HETATM 478 N NH2 A 33 28.584 35.873 17.189 1.00 0.00 N TER 481 NH2 A 33