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 17 HIS : no HE2:sc= 0.803 K(o=1.5,f=-5!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.74 K(o=1.5,f=-1.1) USER MOD Set 2.1: A 3 ASN : amide:sc= 1.23 X(o=2.4,f=2.1) USER MOD Set 2.2: A 5 SER OG : rot 73:sc= 0.312 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.82 USER MOD Single : A 1 CYS N :NH3+ 142:sc= 0.0749 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0813 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 71:sc= 1.2 USER MOD Single : A 14 GLN : amide:sc= -0.0127 K(o=-0.013,f=-1.7!) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 1.04 (180deg=0.222) USER MOD Single : A 21 THR OG1 : rot 92:sc= 1.23 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0982 USER MOD Single : A 26 ASN : amide:sc= 0.0468 K(o=0.047,f=-3.7!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0358 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0322 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0298 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.524 29.746 21.397 1.00 0.00 N ATOM 2 CA CYS A 1 44.473 28.485 22.175 1.00 0.00 C ATOM 3 C CYS A 1 45.438 28.584 23.357 1.00 0.00 C ATOM 4 O CYS A 1 46.475 29.229 23.217 1.00 0.00 O ATOM 5 CB CYS A 1 44.776 27.269 21.266 1.00 0.00 C ATOM 6 SG CYS A 1 45.198 25.703 22.095 1.00 0.00 S ATOM 0 H1 CYS A 1 44.452 29.531 20.382 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.732 30.359 21.678 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.423 30.234 21.585 1.00 0.00 H new ATOM 0 HA CYS A 1 43.469 28.334 22.570 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.906 27.094 20.633 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.601 27.536 20.606 1.00 0.00 H new ATOM 11 N SER A 2 45.099 27.967 24.507 1.00 0.00 N ATOM 12 CA SER A 2 45.924 27.895 25.738 1.00 0.00 C ATOM 13 C SER A 2 46.907 26.716 25.703 1.00 0.00 C ATOM 14 O SER A 2 48.110 26.920 25.584 1.00 0.00 O ATOM 15 CB SER A 2 45.005 27.824 26.959 1.00 0.00 C ATOM 16 OG SER A 2 44.009 26.818 26.803 1.00 0.00 O ATOM 0 H SER A 2 44.207 27.484 24.612 1.00 0.00 H new ATOM 0 HA SER A 2 46.533 28.797 25.802 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.597 27.616 27.850 1.00 0.00 H new ATOM 0 HB3 SER A 2 44.526 28.791 27.113 1.00 0.00 H new ATOM 0 HG SER A 2 43.439 26.796 27.600 1.00 0.00 H new ATOM 22 N ASN A 3 46.405 25.473 25.758 1.00 0.00 N ATOM 23 CA ASN A 3 47.161 24.219 25.707 1.00 0.00 C ATOM 24 C ASN A 3 46.463 23.280 24.712 1.00 0.00 C ATOM 25 O ASN A 3 45.294 22.968 24.914 1.00 0.00 O ATOM 26 CB ASN A 3 47.269 23.578 27.091 1.00 0.00 C ATOM 27 CG ASN A 3 47.748 22.131 26.997 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.752 21.819 26.381 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.992 21.188 27.515 1.00 0.00 N ATOM 0 H ASN A 3 45.402 25.310 25.844 1.00 0.00 H new ATOM 0 HA ASN A 3 48.181 24.417 25.376 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.960 24.153 27.707 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.298 23.610 27.586 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.248 20.208 27.399 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.149 21.437 28.033 1.00 0.00 H new ATOM 36 N LEU A 4 47.155 22.810 23.668 1.00 0.00 N ATOM 37 CA LEU A 4 46.632 21.943 22.609 1.00 0.00 C ATOM 38 C LEU A 4 45.691 20.809 23.066 1.00 0.00 C ATOM 39 O LEU A 4 44.545 20.781 22.607 1.00 0.00 O ATOM 40 CB LEU A 4 47.793 21.430 21.737 1.00 0.00 C ATOM 41 CG LEU A 4 48.375 22.515 20.808 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.724 22.067 20.249 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.450 22.808 19.622 1.00 0.00 C ATOM 0 H LEU A 4 48.141 23.035 23.533 1.00 0.00 H new ATOM 0 HA LEU A 4 45.971 22.571 22.012 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.585 21.050 22.383 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.444 20.592 21.134 1.00 0.00 H new ATOM 0 HG LEU A 4 48.485 23.417 21.410 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.123 22.843 19.595 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.419 21.893 21.071 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.595 21.145 19.682 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.897 23.578 18.993 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.308 21.899 19.038 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.485 23.156 19.990 1.00 0.00 H new ATOM 55 N SER A 5 46.115 19.895 23.948 1.00 0.00 N ATOM 56 CA SER A 5 45.224 18.818 24.442 1.00 0.00 C ATOM 57 C SER A 5 43.949 19.354 25.116 1.00 0.00 C ATOM 58 O SER A 5 42.859 18.841 24.857 1.00 0.00 O ATOM 59 CB SER A 5 45.975 17.830 25.344 1.00 0.00 C ATOM 60 OG SER A 5 46.636 18.467 26.425 1.00 0.00 O ATOM 0 H SER A 5 47.058 19.872 24.336 1.00 0.00 H new ATOM 0 HA SER A 5 44.891 18.270 23.561 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.271 17.096 25.736 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.706 17.284 24.748 1.00 0.00 H new ATOM 0 HG SER A 5 45.974 18.760 27.086 1.00 0.00 H new ATOM 66 N THR A 6 44.064 20.417 25.922 1.00 0.00 N ATOM 67 CA THR A 6 42.919 21.069 26.584 1.00 0.00 C ATOM 68 C THR A 6 42.021 21.778 25.562 1.00 0.00 C ATOM 69 O THR A 6 40.802 21.714 25.692 1.00 0.00 O ATOM 70 CB THR A 6 43.379 22.082 27.651 1.00 0.00 C ATOM 71 OG1 THR A 6 44.344 21.494 28.493 1.00 0.00 O ATOM 72 CG2 THR A 6 42.240 22.527 28.562 1.00 0.00 C ATOM 0 H THR A 6 44.960 20.855 26.137 1.00 0.00 H new ATOM 0 HA THR A 6 42.349 20.281 27.076 1.00 0.00 H new ATOM 0 HB THR A 6 43.773 22.937 27.102 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.631 22.146 29.166 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.618 23.240 29.295 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.460 22.999 27.965 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.827 21.660 29.078 1.00 0.00 H new ATOM 80 N CYS A 7 42.590 22.402 24.523 1.00 0.00 N ATOM 81 CA CYS A 7 41.849 23.067 23.446 1.00 0.00 C ATOM 82 C CYS A 7 40.994 22.027 22.703 1.00 0.00 C ATOM 83 O CYS A 7 39.799 22.251 22.520 1.00 0.00 O ATOM 84 CB CYS A 7 42.815 23.818 22.513 1.00 0.00 C ATOM 85 SG CYS A 7 43.609 25.247 23.296 1.00 0.00 S ATOM 0 H CYS A 7 43.602 22.459 24.406 1.00 0.00 H new ATOM 0 HA CYS A 7 41.175 23.816 23.861 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.585 23.128 22.168 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.269 24.153 21.631 1.00 0.00 H new ATOM 90 N VAL A 8 41.590 20.879 22.338 1.00 0.00 N ATOM 91 CA VAL A 8 40.874 19.777 21.674 1.00 0.00 C ATOM 92 C VAL A 8 39.739 19.315 22.590 1.00 0.00 C ATOM 93 O VAL A 8 38.601 19.356 22.149 1.00 0.00 O ATOM 94 CB VAL A 8 41.810 18.607 21.296 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.037 17.367 20.821 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.750 19.022 20.157 1.00 0.00 C ATOM 0 H VAL A 8 42.580 20.689 22.495 1.00 0.00 H new ATOM 0 HA VAL A 8 40.464 20.141 20.732 1.00 0.00 H new ATOM 0 HB VAL A 8 42.366 18.360 22.200 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.741 16.574 20.568 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.375 17.024 21.616 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.446 17.622 19.941 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.403 18.187 19.902 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.161 19.302 19.283 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.354 19.872 20.475 1.00 0.00 H new ATOM 106 N LEU A 9 40.026 18.949 23.851 1.00 0.00 N ATOM 107 CA LEU A 9 39.007 18.531 24.832 1.00 0.00 C ATOM 108 C LEU A 9 37.897 19.589 25.022 1.00 0.00 C ATOM 109 O LEU A 9 36.734 19.223 25.194 1.00 0.00 O ATOM 110 CB LEU A 9 39.697 18.174 26.161 1.00 0.00 C ATOM 111 CG LEU A 9 38.753 17.615 27.243 1.00 0.00 C ATOM 112 CD1 LEU A 9 38.070 16.315 26.814 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.555 17.335 28.511 1.00 0.00 C ATOM 0 H LEU A 9 40.976 18.934 24.221 1.00 0.00 H new ATOM 0 HA LEU A 9 38.501 17.646 24.446 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.478 17.440 25.964 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.188 19.065 26.551 1.00 0.00 H new ATOM 0 HG LEU A 9 37.980 18.364 27.413 1.00 0.00 H new ATOM 0 HD11 LEU A 9 37.417 15.966 27.614 1.00 0.00 H new ATOM 0 HD12 LEU A 9 37.480 16.494 25.915 1.00 0.00 H new ATOM 0 HD13 LEU A 9 38.826 15.558 26.607 1.00 0.00 H new ATOM 0 HD21 LEU A 9 38.892 16.939 29.281 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.336 16.606 28.294 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.011 18.260 28.865 1.00 0.00 H new ATOM 125 N GLY A 10 38.225 20.882 24.917 1.00 0.00 N ATOM 126 CA GLY A 10 37.283 21.995 25.051 1.00 0.00 C ATOM 127 C GLY A 10 36.310 21.984 23.868 1.00 0.00 C ATOM 128 O GLY A 10 35.097 21.926 24.079 1.00 0.00 O ATOM 0 H GLY A 10 39.180 21.190 24.731 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.734 21.910 25.989 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.823 22.941 25.083 1.00 0.00 H new ATOM 132 N LYS A 11 36.818 21.964 22.625 1.00 0.00 N ATOM 133 CA LYS A 11 35.968 21.883 21.423 1.00 0.00 C ATOM 134 C LYS A 11 35.173 20.571 21.433 1.00 0.00 C ATOM 135 O LYS A 11 34.003 20.584 21.082 1.00 0.00 O ATOM 136 CB LYS A 11 36.786 22.027 20.113 1.00 0.00 C ATOM 137 CG LYS A 11 37.613 23.322 19.989 1.00 0.00 C ATOM 138 CD LYS A 11 36.849 24.646 20.178 1.00 0.00 C ATOM 139 CE LYS A 11 35.714 24.893 19.168 1.00 0.00 C ATOM 140 NZ LYS A 11 36.207 25.239 17.806 1.00 0.00 N ATOM 0 H LYS A 11 37.817 22.003 22.425 1.00 0.00 H new ATOM 0 HA LYS A 11 35.273 22.722 21.450 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.461 21.175 20.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.100 21.972 19.268 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.418 23.285 20.723 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.080 23.335 19.004 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.430 24.666 21.184 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.559 25.470 20.112 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.091 24.001 19.106 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.080 25.700 19.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.397 25.393 17.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.779 26.106 17.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.790 24.459 17.439 1.00 0.00 H new ATOM 154 N LEU A 12 35.767 19.475 21.927 1.00 0.00 N ATOM 155 CA LEU A 12 35.127 18.160 22.068 1.00 0.00 C ATOM 156 C LEU A 12 33.923 18.270 23.003 1.00 0.00 C ATOM 157 O LEU A 12 32.835 17.822 22.659 1.00 0.00 O ATOM 158 CB LEU A 12 36.136 17.116 22.607 1.00 0.00 C ATOM 159 CG LEU A 12 36.143 15.779 21.854 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.779 15.929 20.470 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.972 14.764 22.642 1.00 0.00 C ATOM 0 H LEU A 12 36.735 19.480 22.249 1.00 0.00 H new ATOM 0 HA LEU A 12 34.787 17.827 21.087 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.137 17.545 22.567 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.913 16.925 23.657 1.00 0.00 H new ATOM 0 HG LEU A 12 35.110 15.448 21.744 1.00 0.00 H new ATOM 0 HD11 LEU A 12 36.770 14.966 19.959 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.213 16.655 19.886 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.808 16.273 20.578 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.981 13.812 22.112 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.993 15.131 22.746 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.534 14.625 23.630 1.00 0.00 H new ATOM 173 N SER A 13 34.101 18.907 24.160 1.00 0.00 N ATOM 174 CA SER A 13 33.040 19.155 25.156 1.00 0.00 C ATOM 175 C SER A 13 31.909 19.984 24.545 1.00 0.00 C ATOM 176 O SER A 13 30.742 19.666 24.755 1.00 0.00 O ATOM 177 CB SER A 13 33.606 19.843 26.400 1.00 0.00 C ATOM 178 OG SER A 13 34.646 19.070 26.970 1.00 0.00 O ATOM 0 H SER A 13 35.008 19.277 24.445 1.00 0.00 H new ATOM 0 HA SER A 13 32.632 18.192 25.461 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.983 20.831 26.135 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.813 19.991 27.133 1.00 0.00 H new ATOM 0 HG SER A 13 35.432 19.097 26.385 1.00 0.00 H new ATOM 184 N GLN A 14 32.235 21.020 23.759 1.00 0.00 N ATOM 185 CA GLN A 14 31.239 21.852 23.069 1.00 0.00 C ATOM 186 C GLN A 14 30.469 21.016 22.030 1.00 0.00 C ATOM 187 O GLN A 14 29.242 21.097 21.981 1.00 0.00 O ATOM 188 CB GLN A 14 31.909 23.071 22.416 1.00 0.00 C ATOM 189 CG GLN A 14 32.406 24.099 23.445 1.00 0.00 C ATOM 190 CD GLN A 14 33.104 25.277 22.768 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.109 25.138 22.088 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.605 26.485 22.922 1.00 0.00 N ATOM 0 H GLN A 14 33.199 21.305 23.584 1.00 0.00 H new ATOM 0 HA GLN A 14 30.523 22.220 23.804 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.750 22.736 21.809 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.200 23.552 21.742 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.564 24.463 24.033 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.094 23.617 24.139 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.766 26.622 23.486 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.057 27.284 22.477 1.00 0.00 H new ATOM 201 N GLU A 15 31.169 20.214 21.218 1.00 0.00 N ATOM 202 CA GLU A 15 30.600 19.302 20.207 1.00 0.00 C ATOM 203 C GLU A 15 29.638 18.316 20.898 1.00 0.00 C ATOM 204 O GLU A 15 28.484 18.192 20.483 1.00 0.00 O ATOM 205 CB GLU A 15 31.740 18.595 19.439 1.00 0.00 C ATOM 206 CG GLU A 15 31.304 17.701 18.258 1.00 0.00 C ATOM 207 CD GLU A 15 31.332 18.401 16.885 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.850 19.554 16.793 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.802 17.778 15.902 1.00 0.00 O ATOM 0 H GLU A 15 32.188 20.178 21.245 1.00 0.00 H new ATOM 0 HA GLU A 15 30.022 19.858 19.469 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.423 19.355 19.061 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.302 17.983 20.144 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.955 16.827 18.220 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.294 17.338 18.447 1.00 0.00 H new ATOM 216 N LEU A 16 30.091 17.676 21.985 1.00 0.00 N ATOM 217 CA LEU A 16 29.313 16.747 22.812 1.00 0.00 C ATOM 218 C LEU A 16 28.075 17.440 23.388 1.00 0.00 C ATOM 219 O LEU A 16 26.984 16.896 23.272 1.00 0.00 O ATOM 220 CB LEU A 16 30.200 16.172 23.934 1.00 0.00 C ATOM 221 CG LEU A 16 30.803 14.784 23.640 1.00 0.00 C ATOM 222 CD1 LEU A 16 31.667 14.709 22.377 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.672 14.349 24.823 1.00 0.00 C ATOM 0 H LEU A 16 31.045 17.797 22.324 1.00 0.00 H new ATOM 0 HA LEU A 16 28.969 15.923 22.187 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.013 16.871 24.128 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.609 16.109 24.848 1.00 0.00 H new ATOM 0 HG LEU A 16 29.947 14.128 23.479 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.046 13.694 22.255 1.00 0.00 H new ATOM 0 HD12 LEU A 16 31.066 14.979 21.509 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.505 15.401 22.468 1.00 0.00 H new ATOM 0 HD21 LEU A 16 32.100 13.368 24.619 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.475 15.072 24.970 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.061 14.298 25.724 1.00 0.00 H new ATOM 235 N HIS A 17 28.197 18.643 23.952 1.00 0.00 N ATOM 236 CA HIS A 17 27.049 19.386 24.482 1.00 0.00 C ATOM 237 C HIS A 17 25.987 19.648 23.398 1.00 0.00 C ATOM 238 O HIS A 17 24.822 19.338 23.650 1.00 0.00 O ATOM 239 CB HIS A 17 27.510 20.654 25.212 1.00 0.00 C ATOM 240 CG HIS A 17 28.078 20.388 26.593 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.191 19.163 27.221 1.00 0.00 N ATOM 242 CD2 HIS A 17 28.525 21.336 27.480 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.694 19.370 28.449 1.00 0.00 C ATOM 244 NE2 HIS A 17 28.890 20.681 28.666 1.00 0.00 N ATOM 0 H HIS A 17 29.088 19.129 24.055 1.00 0.00 H new ATOM 0 HA HIS A 17 26.551 18.766 25.228 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.266 21.156 24.608 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.667 21.339 25.301 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.937 18.259 26.822 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.585 22.399 27.297 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.911 18.590 29.164 1.00 0.00 H new ATOM 252 N LYS A 18 26.338 20.157 22.198 1.00 0.00 N ATOM 253 CA LYS A 18 25.316 20.351 21.135 1.00 0.00 C ATOM 254 C LYS A 18 24.766 18.993 20.643 1.00 0.00 C ATOM 255 O LYS A 18 23.656 18.971 20.123 1.00 0.00 O ATOM 256 CB LYS A 18 25.770 21.296 20.004 1.00 0.00 C ATOM 257 CG LYS A 18 27.028 20.843 19.260 1.00 0.00 C ATOM 258 CD LYS A 18 27.392 21.741 18.070 1.00 0.00 C ATOM 259 CE LYS A 18 28.825 21.344 17.699 1.00 0.00 C ATOM 260 NZ LYS A 18 29.236 21.625 16.301 1.00 0.00 N ATOM 0 H LYS A 18 27.285 20.434 21.941 1.00 0.00 H new ATOM 0 HA LYS A 18 24.478 20.882 21.586 1.00 0.00 H new ATOM 0 HB2 LYS A 18 24.956 21.398 19.286 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.950 22.285 20.425 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.865 20.821 19.958 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.883 19.823 18.904 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.710 21.585 17.234 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.331 22.796 18.338 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.510 21.863 18.370 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.945 20.277 17.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.979 20.956 16.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.416 21.520 15.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.601 22.596 16.235 1.00 0.00 H new ATOM 274 N LEU A 19 25.503 17.890 20.824 1.00 0.00 N ATOM 275 CA LEU A 19 25.090 16.522 20.454 1.00 0.00 C ATOM 276 C LEU A 19 24.081 16.002 21.516 1.00 0.00 C ATOM 277 O LEU A 19 23.149 15.273 21.201 1.00 0.00 O ATOM 278 CB LEU A 19 26.307 15.621 20.284 1.00 0.00 C ATOM 279 CG LEU A 19 26.012 14.263 19.610 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.688 14.424 18.124 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.238 13.361 19.738 1.00 0.00 C ATOM 0 H LEU A 19 26.432 17.921 21.244 1.00 0.00 H new ATOM 0 HA LEU A 19 24.585 16.521 19.488 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.055 16.150 19.693 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.747 15.437 21.264 1.00 0.00 H new ATOM 0 HG LEU A 19 25.147 13.827 20.110 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.487 13.446 17.687 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.810 15.060 18.010 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.536 14.881 17.614 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.035 12.401 19.264 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.090 13.834 19.250 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.465 13.204 20.792 1.00 0.00 H new ATOM 293 N GLN A 20 24.250 16.406 22.786 1.00 0.00 N ATOM 294 CA GLN A 20 23.394 16.020 23.929 1.00 0.00 C ATOM 295 C GLN A 20 22.052 16.779 23.798 1.00 0.00 C ATOM 296 O GLN A 20 21.001 16.171 23.942 1.00 0.00 O ATOM 297 CB GLN A 20 24.070 16.383 25.260 1.00 0.00 C ATOM 298 CG GLN A 20 25.221 15.435 25.653 1.00 0.00 C ATOM 299 CD GLN A 20 26.044 15.988 26.822 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.112 16.562 26.658 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.580 15.845 28.045 1.00 0.00 N ATOM 0 H GLN A 20 25.009 17.030 23.058 1.00 0.00 H new ATOM 0 HA GLN A 20 23.229 14.943 23.919 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.456 17.400 25.195 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.320 16.376 26.051 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.813 14.462 25.925 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.872 15.278 24.793 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.691 15.369 28.201 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.109 16.210 28.837 1.00 0.00 H new ATOM 310 N THR A 21 22.085 18.079 23.497 1.00 0.00 N ATOM 311 CA THR A 21 20.867 18.889 23.286 1.00 0.00 C ATOM 312 C THR A 21 20.207 18.670 21.923 1.00 0.00 C ATOM 313 O THR A 21 19.060 19.089 21.768 1.00 0.00 O ATOM 314 CB THR A 21 21.147 20.400 23.455 1.00 0.00 C ATOM 315 OG1 THR A 21 22.116 20.852 22.528 1.00 0.00 O ATOM 316 CG2 THR A 21 21.638 20.752 24.866 1.00 0.00 C ATOM 0 H THR A 21 22.952 18.606 23.391 1.00 0.00 H new ATOM 0 HA THR A 21 20.176 18.544 24.055 1.00 0.00 H new ATOM 0 HB THR A 21 20.193 20.896 23.276 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.668 21.178 21.720 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.820 21.825 24.931 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.881 20.467 25.596 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.563 20.214 25.074 1.00 0.00 H new ATOM 324 N TYR A 22 20.873 17.988 20.977 1.00 0.00 N ATOM 325 CA TYR A 22 20.450 17.717 19.604 1.00 0.00 C ATOM 326 C TYR A 22 18.936 17.472 19.421 1.00 0.00 C ATOM 327 O TYR A 22 18.337 18.165 18.595 1.00 0.00 O ATOM 328 CB TYR A 22 21.358 16.627 19.005 1.00 0.00 C ATOM 329 CG TYR A 22 21.457 16.536 17.494 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.589 15.685 16.785 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.511 17.194 16.832 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.782 15.481 15.408 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.699 16.998 15.453 1.00 0.00 C ATOM 334 CZ TYR A 22 21.834 16.143 14.737 1.00 0.00 C ATOM 335 OH TYR A 22 22.046 15.930 13.412 1.00 0.00 O ATOM 0 H TYR A 22 21.789 17.584 21.172 1.00 0.00 H new ATOM 0 HA TYR A 22 20.586 18.630 19.025 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.364 16.777 19.397 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.012 15.662 19.376 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.777 15.190 17.297 1.00 0.00 H new ATOM 0 HD2 TYR A 22 23.173 17.847 17.382 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.126 14.818 14.863 1.00 0.00 H new ATOM 0 HE2 TYR A 22 23.506 17.502 14.941 1.00 0.00 H new ATOM 0 HH TYR A 22 22.809 16.466 13.112 1.00 0.00 H new ATOM 345 N PRO A 23 18.257 16.571 20.178 1.00 0.00 N ATOM 346 CA PRO A 23 16.805 16.325 20.046 1.00 0.00 C ATOM 347 C PRO A 23 15.890 17.518 20.396 1.00 0.00 C ATOM 348 O PRO A 23 14.671 17.398 20.308 1.00 0.00 O ATOM 349 CB PRO A 23 16.494 15.140 20.979 1.00 0.00 C ATOM 350 CG PRO A 23 17.844 14.472 21.196 1.00 0.00 C ATOM 351 CD PRO A 23 18.791 15.672 21.195 1.00 0.00 C ATOM 0 HA PRO A 23 16.591 16.132 18.995 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.061 15.477 21.921 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.778 14.454 20.526 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.882 13.922 22.137 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.082 13.763 20.403 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.819 16.154 22.172 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.811 15.370 20.959 1.00 0.00 H new ATOM 359 N ARG A 24 16.448 18.650 20.845 1.00 0.00 N ATOM 360 CA ARG A 24 15.793 19.929 21.176 1.00 0.00 C ATOM 361 C ARG A 24 16.386 21.092 20.364 1.00 0.00 C ATOM 362 O ARG A 24 15.638 21.934 19.872 1.00 0.00 O ATOM 363 CB ARG A 24 15.933 20.287 22.680 1.00 0.00 C ATOM 364 CG ARG A 24 15.082 19.495 23.683 1.00 0.00 C ATOM 365 CD ARG A 24 15.631 18.101 24.027 1.00 0.00 C ATOM 366 NE ARG A 24 15.305 17.742 25.427 1.00 0.00 N ATOM 367 CZ ARG A 24 14.888 16.587 25.919 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.657 15.545 25.168 1.00 0.00 N ATOM 369 NH2 ARG A 24 14.712 16.466 27.205 1.00 0.00 N ATOM 0 H ARG A 24 17.455 18.702 21.000 1.00 0.00 H new ATOM 0 HA ARG A 24 14.740 19.792 20.929 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.980 20.165 22.958 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.693 21.344 22.797 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.995 20.074 24.602 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.076 19.385 23.279 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.208 17.360 23.348 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.711 18.084 23.884 1.00 0.00 H new ATOM 0 HE ARG A 24 15.418 18.492 26.109 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.797 15.602 24.159 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.336 14.673 25.590 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.896 17.258 27.822 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.391 15.580 27.595 1.00 0.00 H new ATOM 383 N THR A 25 17.718 21.167 20.271 1.00 0.00 N ATOM 384 CA THR A 25 18.475 22.216 19.551 1.00 0.00 C ATOM 385 C THR A 25 19.953 21.836 19.393 1.00 0.00 C ATOM 386 O THR A 25 20.574 21.323 20.324 1.00 0.00 O ATOM 387 CB THR A 25 18.338 23.577 20.270 1.00 0.00 C ATOM 388 OG1 THR A 25 19.180 24.538 19.685 1.00 0.00 O ATOM 389 CG2 THR A 25 18.706 23.582 21.754 1.00 0.00 C ATOM 0 H THR A 25 18.328 20.477 20.709 1.00 0.00 H new ATOM 0 HA THR A 25 18.047 22.305 18.552 1.00 0.00 H new ATOM 0 HB THR A 25 17.276 23.798 20.168 1.00 0.00 H new ATOM 0 HG1 THR A 25 19.077 25.392 20.154 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.574 24.586 22.158 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.061 22.886 22.291 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.746 23.278 21.872 1.00 0.00 H new ATOM 397 N ASN A 26 20.514 22.129 18.221 1.00 0.00 N ATOM 398 CA ASN A 26 21.922 21.926 17.847 1.00 0.00 C ATOM 399 C ASN A 26 22.597 23.213 17.327 1.00 0.00 C ATOM 400 O ASN A 26 23.792 23.414 17.558 1.00 0.00 O ATOM 401 CB ASN A 26 21.975 20.790 16.814 1.00 0.00 C ATOM 402 CG ASN A 26 21.288 21.117 15.485 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.236 21.748 15.436 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.862 20.687 14.379 1.00 0.00 N ATOM 0 H ASN A 26 19.971 22.538 17.460 1.00 0.00 H new ATOM 0 HA ASN A 26 22.493 21.653 18.735 1.00 0.00 H new ATOM 0 HB2 ASN A 26 23.018 20.540 16.619 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.509 19.903 17.242 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.432 20.878 13.474 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.736 20.163 14.428 1.00 0.00 H new ATOM 411 N THR A 27 21.818 24.116 16.707 1.00 0.00 N ATOM 412 CA THR A 27 22.215 25.424 16.156 1.00 0.00 C ATOM 413 C THR A 27 21.832 26.605 17.050 1.00 0.00 C ATOM 414 O THR A 27 22.313 27.709 16.823 1.00 0.00 O ATOM 415 CB THR A 27 21.517 25.634 14.803 1.00 0.00 C ATOM 416 OG1 THR A 27 20.160 25.253 14.906 1.00 0.00 O ATOM 417 CG2 THR A 27 22.158 24.798 13.691 1.00 0.00 C ATOM 0 H THR A 27 20.823 23.939 16.568 1.00 0.00 H new ATOM 0 HA THR A 27 23.301 25.400 16.069 1.00 0.00 H new ATOM 0 HB THR A 27 21.614 26.690 14.551 1.00 0.00 H new ATOM 0 HG1 THR A 27 19.716 25.389 14.043 1.00 0.00 H new ATOM 0 HG21 THR A 27 21.633 24.977 12.753 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.205 25.080 13.581 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.092 23.741 13.947 1.00 0.00 H new ATOM 425 N GLY A 28 21.003 26.397 18.071 1.00 0.00 N ATOM 426 CA GLY A 28 20.494 27.419 18.988 1.00 0.00 C ATOM 427 C GLY A 28 21.037 27.348 20.422 1.00 0.00 C ATOM 428 O GLY A 28 22.027 26.682 20.717 1.00 0.00 O ATOM 0 H GLY A 28 20.650 25.466 18.293 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.729 28.401 18.577 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.407 27.341 19.025 1.00 0.00 H new ATOM 432 N SER A 29 20.353 28.064 21.320 1.00 0.00 N ATOM 433 CA SER A 29 20.625 28.257 22.753 1.00 0.00 C ATOM 434 C SER A 29 21.087 27.011 23.526 1.00 0.00 C ATOM 435 O SER A 29 20.359 26.024 23.628 1.00 0.00 O ATOM 436 CB SER A 29 19.360 28.821 23.419 1.00 0.00 C ATOM 437 OG SER A 29 18.865 29.926 22.677 1.00 0.00 O ATOM 0 H SER A 29 19.515 28.572 21.038 1.00 0.00 H new ATOM 0 HA SER A 29 21.470 28.944 22.798 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.597 28.045 23.482 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.585 29.131 24.440 1.00 0.00 H new ATOM 0 HG SER A 29 18.058 30.276 23.110 1.00 0.00 H new ATOM 443 N GLY A 30 22.281 27.099 24.129 1.00 0.00 N ATOM 444 CA GLY A 30 22.907 26.049 24.955 1.00 0.00 C ATOM 445 C GLY A 30 24.058 26.549 25.840 1.00 0.00 C ATOM 446 O GLY A 30 24.941 25.776 26.206 1.00 0.00 O ATOM 0 H GLY A 30 22.862 27.934 24.054 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.144 25.599 25.590 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.282 25.262 24.300 1.00 0.00 H new ATOM 450 N THR A 31 24.089 27.859 26.128 1.00 0.00 N ATOM 451 CA THR A 31 25.126 28.557 26.907 1.00 0.00 C ATOM 452 C THR A 31 24.525 29.749 27.681 1.00 0.00 C ATOM 453 O THR A 31 23.499 30.264 27.224 1.00 0.00 O ATOM 454 CB THR A 31 26.212 29.019 25.920 1.00 0.00 C ATOM 455 OG1 THR A 31 27.406 29.365 26.570 1.00 0.00 O ATOM 456 CG2 THR A 31 25.798 30.205 25.039 1.00 0.00 C ATOM 0 H THR A 31 23.356 28.492 25.809 1.00 0.00 H new ATOM 0 HA THR A 31 25.558 27.889 27.653 1.00 0.00 H new ATOM 0 HB THR A 31 26.362 28.150 25.279 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.069 29.651 25.907 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.620 30.468 24.373 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.924 29.931 24.447 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.555 31.060 25.670 1.00 0.00 H new ATOM 464 N PRO A 32 25.089 30.181 28.833 1.00 0.00 N ATOM 465 CA PRO A 32 24.549 31.300 29.616 1.00 0.00 C ATOM 466 C PRO A 32 24.434 32.601 28.794 1.00 0.00 C ATOM 467 O PRO A 32 25.271 32.862 27.934 1.00 0.00 O ATOM 468 CB PRO A 32 25.511 31.491 30.796 1.00 0.00 C ATOM 469 CG PRO A 32 26.195 30.128 30.924 1.00 0.00 C ATOM 470 CD PRO A 32 26.284 29.652 29.472 1.00 0.00 C ATOM 0 HA PRO A 32 23.534 31.073 29.943 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.232 32.285 30.602 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.979 31.760 31.708 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.180 30.212 31.383 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.614 29.441 31.539 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.188 30.023 28.989 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.315 28.564 29.414 1.00 0.00 H new HETATM 478 N NH2 A 33 23.466 33.468 29.113 1.00 0.00 N TER 481 NH2 A 33