USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0261 USER MOD Single : A 6 ASN : amide:sc= -0.0682 K(o=-0.068,f=-2.7) USER MOD Single : A 13 SER OG : rot -60:sc= 1.21 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 155:sc= 0.407 (180deg=-0.174) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 38.942 15.097 15.814 1.00 0.00 N ATOM 2 CA GLY A 1 39.443 16.161 14.934 1.00 0.00 C ATOM 3 C GLY A 1 39.590 15.663 13.508 1.00 0.00 C ATOM 4 O GLY A 1 40.163 14.599 13.294 1.00 0.00 O ATOM 0 H1 GLY A 1 38.850 15.463 16.783 1.00 0.00 H new ATOM 0 H2 GLY A 1 38.013 14.776 15.476 1.00 0.00 H new ATOM 0 H3 GLY A 1 39.608 14.298 15.807 1.00 0.00 H new ATOM 0 HA2 GLY A 1 38.759 17.010 14.958 1.00 0.00 H new ATOM 0 HA3 GLY A 1 40.406 16.517 15.300 1.00 0.00 H new ATOM 10 N SER A 2 39.114 16.372 12.485 1.00 0.00 N ATOM 11 CA SER A 2 38.394 17.657 12.514 1.00 0.00 C ATOM 12 C SER A 2 37.531 17.808 11.250 1.00 0.00 C ATOM 13 O SER A 2 38.071 17.984 10.157 1.00 0.00 O ATOM 14 CB SER A 2 39.397 18.823 12.539 1.00 0.00 C ATOM 15 OG SER A 2 40.032 18.931 13.798 1.00 0.00 O ATOM 0 H SER A 2 39.229 16.038 11.528 1.00 0.00 H new ATOM 0 HA SER A 2 37.768 17.674 13.406 1.00 0.00 H new ATOM 0 HB2 SER A 2 40.148 18.676 11.763 1.00 0.00 H new ATOM 0 HB3 SER A 2 38.880 19.755 12.310 1.00 0.00 H new ATOM 0 HG SER A 2 40.664 19.679 13.782 1.00 0.00 H new ATOM 21 N ALA A 3 36.200 17.767 11.301 1.00 0.00 N ATOM 22 CA ALA A 3 35.322 17.331 12.388 1.00 0.00 C ATOM 23 C ALA A 3 34.052 16.690 11.792 1.00 0.00 C ATOM 24 O ALA A 3 33.781 16.836 10.593 1.00 0.00 O ATOM 25 CB ALA A 3 34.968 18.532 13.276 1.00 0.00 C ATOM 0 H ALA A 3 35.652 18.071 10.496 1.00 0.00 H new ATOM 0 HA ALA A 3 35.830 16.588 13.003 1.00 0.00 H new ATOM 0 HB1 ALA A 3 34.314 18.206 14.085 1.00 0.00 H new ATOM 0 HB2 ALA A 3 35.880 18.956 13.695 1.00 0.00 H new ATOM 0 HB3 ALA A 3 34.458 19.288 12.679 1.00 0.00 H new ATOM 31 N PHE A 4 33.275 15.984 12.622 1.00 0.00 N ATOM 32 CA PHE A 4 32.071 15.267 12.186 1.00 0.00 C ATOM 33 C PHE A 4 30.886 15.371 13.168 1.00 0.00 C ATOM 34 O PHE A 4 30.016 14.495 13.220 1.00 0.00 O ATOM 35 CB PHE A 4 32.470 13.821 11.852 1.00 0.00 C ATOM 36 CG PHE A 4 31.447 13.057 11.032 1.00 0.00 C ATOM 37 CD1 PHE A 4 31.229 13.394 9.681 1.00 0.00 C ATOM 38 CD2 PHE A 4 30.688 12.032 11.621 1.00 0.00 C ATOM 39 CE1 PHE A 4 30.243 12.726 8.937 1.00 0.00 C ATOM 40 CE2 PHE A 4 29.679 11.387 10.886 1.00 0.00 C ATOM 41 CZ PHE A 4 29.455 11.730 9.542 1.00 0.00 C ATOM 0 H PHE A 4 33.465 15.894 13.620 1.00 0.00 H new ATOM 0 HA PHE A 4 31.681 15.749 11.289 1.00 0.00 H new ATOM 0 HB2 PHE A 4 33.415 13.835 11.309 1.00 0.00 H new ATOM 0 HB3 PHE A 4 32.646 13.282 12.783 1.00 0.00 H new ATOM 0 HD1 PHE A 4 31.822 14.168 9.217 1.00 0.00 H new ATOM 0 HD2 PHE A 4 30.881 11.739 12.642 1.00 0.00 H new ATOM 0 HE1 PHE A 4 30.089 12.977 7.898 1.00 0.00 H new ATOM 0 HE2 PHE A 4 29.074 10.625 11.355 1.00 0.00 H new ATOM 0 HZ PHE A 4 28.682 11.232 8.976 1.00 0.00 H new ATOM 51 N CYS A 5 30.817 16.449 13.948 1.00 0.00 N ATOM 52 CA CYS A 5 29.635 16.759 14.765 1.00 0.00 C ATOM 53 C CYS A 5 28.580 17.513 13.942 1.00 0.00 C ATOM 54 O CYS A 5 28.841 18.594 13.402 1.00 0.00 O ATOM 55 CB CYS A 5 29.995 17.533 16.043 1.00 0.00 C ATOM 56 SG CYS A 5 28.526 18.146 16.931 1.00 0.00 S ATOM 0 H CYS A 5 31.571 17.130 14.034 1.00 0.00 H new ATOM 0 HA CYS A 5 29.208 15.807 15.081 1.00 0.00 H new ATOM 0 HB2 CYS A 5 30.571 16.886 16.705 1.00 0.00 H new ATOM 0 HB3 CYS A 5 30.636 18.376 15.784 1.00 0.00 H new ATOM 61 N ASN A 6 27.355 16.982 13.909 1.00 0.00 N ATOM 62 CA ASN A 6 26.178 17.729 13.477 1.00 0.00 C ATOM 63 C ASN A 6 25.578 18.466 14.690 1.00 0.00 C ATOM 64 O ASN A 6 24.774 17.899 15.435 1.00 0.00 O ATOM 65 CB ASN A 6 25.194 16.762 12.792 1.00 0.00 C ATOM 66 CG ASN A 6 23.984 17.472 12.204 1.00 0.00 C ATOM 67 OD1 ASN A 6 23.833 18.684 12.273 1.00 0.00 O ATOM 68 ND2 ASN A 6 23.081 16.738 11.609 1.00 0.00 N ATOM 0 H ASN A 6 27.154 16.020 14.182 1.00 0.00 H new ATOM 0 HA ASN A 6 26.434 18.491 12.741 1.00 0.00 H new ATOM 0 HB2 ASN A 6 25.714 16.223 12.000 1.00 0.00 H new ATOM 0 HB3 ASN A 6 24.858 16.020 13.516 1.00 0.00 H new ATOM 0 HD21 ASN A 6 22.254 17.176 11.204 1.00 0.00 H new ATOM 0 HD22 ASN A 6 23.204 15.727 11.550 1.00 0.00 H new ATOM 75 N LEU A 7 25.959 19.730 14.903 1.00 0.00 N ATOM 76 CA LEU A 7 25.487 20.541 16.033 1.00 0.00 C ATOM 77 C LEU A 7 23.956 20.689 16.028 1.00 0.00 C ATOM 78 O LEU A 7 23.325 20.616 17.080 1.00 0.00 O ATOM 79 CB LEU A 7 26.206 21.905 15.999 1.00 0.00 C ATOM 80 CG LEU A 7 25.813 22.874 17.136 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.115 22.310 18.526 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.569 24.192 16.977 1.00 0.00 C ATOM 0 H LEU A 7 26.609 20.224 14.292 1.00 0.00 H new ATOM 0 HA LEU A 7 25.732 20.037 16.968 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.282 21.734 16.042 1.00 0.00 H new ATOM 0 HB3 LEU A 7 25.998 22.386 15.043 1.00 0.00 H new ATOM 0 HG LEU A 7 24.736 23.025 17.058 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.818 23.034 19.285 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.559 21.384 18.671 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.183 22.110 18.613 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.288 24.872 17.781 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.642 24.003 17.019 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.317 24.642 16.017 1.00 0.00 H new ATOM 94 N ALA A 8 23.345 20.786 14.846 1.00 0.00 N ATOM 95 CA ALA A 8 21.894 20.850 14.675 1.00 0.00 C ATOM 96 C ALA A 8 21.153 19.559 15.094 1.00 0.00 C ATOM 97 O ALA A 8 19.967 19.631 15.421 1.00 0.00 O ATOM 98 CB ALA A 8 21.611 21.225 13.216 1.00 0.00 C ATOM 0 H ALA A 8 23.856 20.823 13.964 1.00 0.00 H new ATOM 0 HA ALA A 8 21.501 21.609 15.351 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.534 21.281 13.057 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.061 22.193 12.995 1.00 0.00 H new ATOM 0 HB3 ALA A 8 22.036 20.468 12.557 1.00 0.00 H new ATOM 104 N ALA A 9 21.830 18.402 15.130 1.00 0.00 N ATOM 105 CA ALA A 9 21.314 17.149 15.699 1.00 0.00 C ATOM 106 C ALA A 9 21.592 17.006 17.213 1.00 0.00 C ATOM 107 O ALA A 9 20.926 16.222 17.889 1.00 0.00 O ATOM 108 CB ALA A 9 21.878 15.965 14.907 1.00 0.00 C ATOM 0 H ALA A 9 22.774 18.310 14.755 1.00 0.00 H new ATOM 0 HA ALA A 9 20.228 17.164 15.608 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.498 15.033 15.326 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.572 16.046 13.864 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.966 15.972 14.967 1.00 0.00 H new ATOM 114 N CYS A 10 22.530 17.790 17.755 1.00 0.00 N ATOM 115 CA CYS A 10 22.798 17.881 19.191 1.00 0.00 C ATOM 116 C CYS A 10 21.836 18.871 19.878 1.00 0.00 C ATOM 117 O CYS A 10 21.189 18.516 20.864 1.00 0.00 O ATOM 118 CB CYS A 10 24.276 18.245 19.396 1.00 0.00 C ATOM 119 SG CYS A 10 24.848 18.212 21.114 1.00 0.00 S ATOM 0 H CYS A 10 23.135 18.390 17.195 1.00 0.00 H new ATOM 0 HA CYS A 10 22.615 16.917 19.666 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.887 17.556 18.813 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.447 19.243 18.992 1.00 0.00 H new ATOM 124 N GLU A 11 21.643 20.064 19.301 1.00 0.00 N ATOM 125 CA GLU A 11 20.710 21.100 19.771 1.00 0.00 C ATOM 126 C GLU A 11 19.280 20.576 19.936 1.00 0.00 C ATOM 127 O GLU A 11 18.648 20.879 20.942 1.00 0.00 O ATOM 128 CB GLU A 11 20.716 22.289 18.795 1.00 0.00 C ATOM 129 CG GLU A 11 21.848 23.289 19.071 1.00 0.00 C ATOM 130 CD GLU A 11 21.417 24.367 20.079 1.00 0.00 C ATOM 131 OE1 GLU A 11 21.281 24.076 21.285 1.00 0.00 O ATOM 132 OE2 GLU A 11 21.212 25.538 19.669 1.00 0.00 O ATOM 0 H GLU A 11 22.151 20.346 18.463 1.00 0.00 H new ATOM 0 HA GLU A 11 21.054 21.418 20.755 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.811 21.914 17.776 1.00 0.00 H new ATOM 0 HB3 GLU A 11 19.759 22.807 18.857 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.718 22.757 19.456 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.151 23.763 18.138 1.00 0.00 H new ATOM 139 N LEU A 12 18.773 19.719 19.040 1.00 0.00 N ATOM 140 CA LEU A 12 17.418 19.152 19.176 1.00 0.00 C ATOM 141 C LEU A 12 17.240 18.184 20.370 1.00 0.00 C ATOM 142 O LEU A 12 16.113 17.770 20.654 1.00 0.00 O ATOM 143 CB LEU A 12 16.924 18.598 17.823 1.00 0.00 C ATOM 144 CG LEU A 12 17.735 17.449 17.192 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.622 16.121 17.940 1.00 0.00 C ATOM 146 CD2 LEU A 12 17.250 17.213 15.761 1.00 0.00 C ATOM 0 H LEU A 12 19.278 19.401 18.213 1.00 0.00 H new ATOM 0 HA LEU A 12 16.756 19.974 19.446 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.898 18.255 17.953 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.896 19.422 17.111 1.00 0.00 H new ATOM 0 HG LEU A 12 18.777 17.765 17.234 1.00 0.00 H new ATOM 0 HD11 LEU A 12 18.221 15.365 17.432 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.984 16.246 18.960 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.580 15.803 17.962 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.822 16.401 15.312 1.00 0.00 H new ATOM 0 HD22 LEU A 12 16.193 16.948 15.774 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.389 18.122 15.175 1.00 0.00 H new ATOM 158 N SER A 13 18.320 17.873 21.100 1.00 0.00 N ATOM 159 CA SER A 13 18.319 17.142 22.378 1.00 0.00 C ATOM 160 C SER A 13 18.517 18.038 23.618 1.00 0.00 C ATOM 161 O SER A 13 18.550 17.524 24.735 1.00 0.00 O ATOM 162 CB SER A 13 19.336 15.991 22.332 1.00 0.00 C ATOM 163 OG SER A 13 20.684 16.421 22.465 1.00 0.00 O ATOM 0 H SER A 13 19.260 18.135 20.804 1.00 0.00 H new ATOM 0 HA SER A 13 17.318 16.727 22.497 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.108 15.283 23.129 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.225 15.456 21.389 1.00 0.00 H new ATOM 0 HG SER A 13 20.904 17.037 21.735 1.00 0.00 H new ATOM 169 N CYS A 14 18.638 19.360 23.431 1.00 0.00 N ATOM 170 CA CYS A 14 18.951 20.348 24.474 1.00 0.00 C ATOM 171 C CYS A 14 18.021 21.584 24.430 1.00 0.00 C ATOM 172 O CYS A 14 17.487 22.013 25.452 1.00 0.00 O ATOM 173 CB CYS A 14 20.419 20.769 24.283 1.00 0.00 C ATOM 174 SG CYS A 14 21.676 19.479 24.547 1.00 0.00 S ATOM 0 H CYS A 14 18.516 19.787 22.513 1.00 0.00 H new ATOM 0 HA CYS A 14 18.792 19.894 25.452 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.534 21.155 23.270 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.629 21.594 24.964 1.00 0.00 H new ATOM 179 N ARG A 15 17.767 22.145 23.241 1.00 0.00 N ATOM 180 CA ARG A 15 17.126 23.454 23.029 1.00 0.00 C ATOM 181 C ARG A 15 15.704 23.559 23.591 1.00 0.00 C ATOM 182 O ARG A 15 15.324 24.628 24.069 1.00 0.00 O ATOM 183 CB ARG A 15 17.180 23.749 21.517 1.00 0.00 C ATOM 184 CG ARG A 15 16.644 25.124 21.082 1.00 0.00 C ATOM 185 CD ARG A 15 17.294 26.319 21.792 1.00 0.00 C ATOM 186 NE ARG A 15 18.761 26.342 21.653 1.00 0.00 N ATOM 187 CZ ARG A 15 19.567 27.275 22.118 1.00 0.00 C ATOM 188 NH1 ARG A 15 19.147 28.320 22.773 1.00 0.00 N ATOM 189 NH2 ARG A 15 20.842 27.167 21.924 1.00 0.00 N ATOM 0 H ARG A 15 18.011 21.684 22.365 1.00 0.00 H new ATOM 0 HA ARG A 15 17.675 24.208 23.593 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.215 23.663 21.186 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.613 22.978 20.995 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.791 25.233 20.008 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.569 25.153 21.261 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.882 27.243 21.388 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.035 26.291 22.850 1.00 0.00 H new ATOM 0 HE ARG A 15 19.191 25.565 21.151 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.150 28.446 22.948 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.815 29.013 23.111 1.00 0.00 H new ATOM 0 HH21 ARG A 15 21.214 26.365 21.415 1.00 0.00 H new ATOM 0 HH22 ARG A 15 21.475 27.884 22.280 1.00 0.00 H new ATOM 203 N SER A 16 14.935 22.466 23.619 1.00 0.00 N ATOM 204 CA SER A 16 13.579 22.450 24.207 1.00 0.00 C ATOM 205 C SER A 16 13.579 22.320 25.738 1.00 0.00 C ATOM 206 O SER A 16 12.510 22.388 26.341 1.00 0.00 O ATOM 207 CB SER A 16 12.693 21.345 23.613 1.00 0.00 C ATOM 208 OG SER A 16 12.853 21.220 22.211 1.00 0.00 O ATOM 0 H SER A 16 15.228 21.567 23.238 1.00 0.00 H new ATOM 0 HA SER A 16 13.161 23.423 23.947 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.934 20.395 24.090 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.649 21.560 23.839 1.00 0.00 H new ATOM 0 HG SER A 16 12.272 20.505 21.878 1.00 0.00 H new ATOM 214 N LEU A 17 14.749 22.129 26.362 1.00 0.00 N ATOM 215 CA LEU A 17 14.944 21.976 27.813 1.00 0.00 C ATOM 216 C LEU A 17 15.394 23.284 28.491 1.00 0.00 C ATOM 217 O LEU A 17 15.604 23.310 29.705 1.00 0.00 O ATOM 218 CB LEU A 17 15.985 20.869 28.102 1.00 0.00 C ATOM 219 CG LEU A 17 15.939 19.607 27.227 1.00 0.00 C ATOM 220 CD1 LEU A 17 17.021 18.624 27.670 1.00 0.00 C ATOM 221 CD2 LEU A 17 14.591 18.895 27.311 1.00 0.00 C ATOM 0 H LEU A 17 15.627 22.074 25.846 1.00 0.00 H new ATOM 0 HA LEU A 17 13.976 21.700 28.230 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.978 21.308 28.007 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.870 20.562 29.142 1.00 0.00 H new ATOM 0 HG LEU A 17 16.102 19.931 26.199 1.00 0.00 H new ATOM 0 HD11 LEU A 17 16.981 17.732 27.044 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.000 19.092 27.572 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.855 18.345 28.710 1.00 0.00 H new ATOM 0 HD21 LEU A 17 14.607 18.009 26.676 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.400 18.598 28.342 1.00 0.00 H new ATOM 0 HD23 LEU A 17 13.802 19.568 26.975 1.00 0.00 H new ATOM 233 N GLY A 18 15.600 24.350 27.711 1.00 0.00 N ATOM 234 CA GLY A 18 16.104 25.637 28.197 1.00 0.00 C ATOM 235 C GLY A 18 17.624 25.703 28.403 1.00 0.00 C ATOM 236 O GLY A 18 18.079 26.524 29.201 1.00 0.00 O ATOM 0 H GLY A 18 15.418 24.342 26.707 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.814 26.414 27.490 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.614 25.868 29.143 1.00 0.00 H new ATOM 240 N LEU A 19 18.411 24.850 27.733 1.00 0.00 N ATOM 241 CA LEU A 19 19.876 24.981 27.665 1.00 0.00 C ATOM 242 C LEU A 19 20.448 24.713 26.255 1.00 0.00 C ATOM 243 O LEU A 19 19.739 24.284 25.346 1.00 0.00 O ATOM 244 CB LEU A 19 20.585 24.189 28.797 1.00 0.00 C ATOM 245 CG LEU A 19 20.339 22.674 28.982 1.00 0.00 C ATOM 246 CD1 LEU A 19 19.239 22.405 30.005 1.00 0.00 C ATOM 247 CD2 LEU A 19 19.968 21.941 27.704 1.00 0.00 C ATOM 0 H LEU A 19 18.049 24.046 27.220 1.00 0.00 H new ATOM 0 HA LEU A 19 20.104 26.030 27.852 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.658 24.324 28.658 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.322 24.673 29.738 1.00 0.00 H new ATOM 0 HG LEU A 19 21.299 22.291 29.328 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.094 21.330 30.109 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.527 22.827 30.968 1.00 0.00 H new ATOM 0 HD13 LEU A 19 18.310 22.866 29.670 1.00 0.00 H new ATOM 0 HD21 LEU A 19 19.813 20.884 27.922 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.051 22.365 27.294 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.773 22.047 26.977 1.00 0.00 H new ATOM 259 N LEU A 20 21.741 24.995 26.083 1.00 0.00 N ATOM 260 CA LEU A 20 22.486 24.931 24.821 1.00 0.00 C ATOM 261 C LEU A 20 23.107 23.544 24.607 1.00 0.00 C ATOM 262 O LEU A 20 23.716 22.988 25.527 1.00 0.00 O ATOM 263 CB LEU A 20 23.543 26.060 24.858 1.00 0.00 C ATOM 264 CG LEU A 20 24.663 26.021 23.801 1.00 0.00 C ATOM 265 CD1 LEU A 20 24.140 26.179 22.377 1.00 0.00 C ATOM 266 CD2 LEU A 20 25.650 27.162 24.058 1.00 0.00 C ATOM 0 H LEU A 20 22.330 25.290 26.862 1.00 0.00 H new ATOM 0 HA LEU A 20 21.823 25.080 23.969 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.022 27.012 24.760 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.010 26.052 25.843 1.00 0.00 H new ATOM 0 HG LEU A 20 25.138 25.044 23.890 1.00 0.00 H new ATOM 0 HD11 LEU A 20 24.975 26.144 21.677 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.444 25.371 22.153 1.00 0.00 H new ATOM 0 HD13 LEU A 20 23.627 27.136 22.282 1.00 0.00 H new ATOM 0 HD21 LEU A 20 26.442 27.133 23.310 1.00 0.00 H new ATOM 0 HD22 LEU A 20 25.127 28.116 23.997 1.00 0.00 H new ATOM 0 HD23 LEU A 20 26.085 27.050 25.051 1.00 0.00 H new ATOM 278 N GLY A 21 23.009 23.020 23.381 1.00 0.00 N ATOM 279 CA GLY A 21 23.775 21.853 22.933 1.00 0.00 C ATOM 280 C GLY A 21 25.277 22.127 22.778 1.00 0.00 C ATOM 281 O GLY A 21 25.688 23.124 22.174 1.00 0.00 O ATOM 0 H GLY A 21 22.389 23.398 22.665 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.634 21.041 23.646 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.376 21.512 21.978 1.00 0.00 H new ATOM 285 N LYS A 22 26.091 21.211 23.313 1.00 0.00 N ATOM 286 CA LYS A 22 27.561 21.196 23.226 1.00 0.00 C ATOM 287 C LYS A 22 28.076 19.883 22.625 1.00 0.00 C ATOM 288 O LYS A 22 27.670 18.806 23.058 1.00 0.00 O ATOM 289 CB LYS A 22 28.135 21.433 24.636 1.00 0.00 C ATOM 290 CG LYS A 22 29.671 21.534 24.732 1.00 0.00 C ATOM 291 CD LYS A 22 30.313 22.627 23.864 1.00 0.00 C ATOM 292 CE LYS A 22 29.751 24.020 24.169 1.00 0.00 C ATOM 293 NZ LYS A 22 30.205 25.019 23.178 1.00 0.00 N ATOM 0 H LYS A 22 25.728 20.420 23.845 1.00 0.00 H new ATOM 0 HA LYS A 22 27.893 21.991 22.558 1.00 0.00 H new ATOM 0 HB2 LYS A 22 27.705 22.353 25.032 1.00 0.00 H new ATOM 0 HB3 LYS A 22 27.803 20.621 25.283 1.00 0.00 H new ATOM 0 HG2 LYS A 22 29.942 21.713 25.772 1.00 0.00 H new ATOM 0 HG3 LYS A 22 30.100 20.572 24.452 1.00 0.00 H new ATOM 0 HD2 LYS A 22 31.391 22.630 24.026 1.00 0.00 H new ATOM 0 HD3 LYS A 22 30.149 22.394 22.812 1.00 0.00 H new ATOM 0 HE2 LYS A 22 28.662 23.980 24.174 1.00 0.00 H new ATOM 0 HE3 LYS A 22 30.063 24.328 25.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 29.806 25.950 23.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 31.243 25.074 23.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 29.885 24.737 22.229 1.00 0.00 H new ATOM 307 N CYS A 23 29.003 19.956 21.671 1.00 0.00 N ATOM 308 CA CYS A 23 29.750 18.798 21.181 1.00 0.00 C ATOM 309 C CYS A 23 31.262 19.056 21.066 1.00 0.00 C ATOM 310 O CYS A 23 31.724 20.032 20.464 1.00 0.00 O ATOM 311 CB CYS A 23 29.154 18.246 19.880 1.00 0.00 C ATOM 312 SG CYS A 23 29.219 19.335 18.429 1.00 0.00 S ATOM 0 H CYS A 23 29.259 20.830 21.212 1.00 0.00 H new ATOM 0 HA CYS A 23 29.642 18.024 21.940 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.673 17.320 19.634 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.111 17.988 20.066 1.00 0.00 H new ATOM 317 N ILE A 24 32.033 18.133 21.651 1.00 0.00 N ATOM 318 CA ILE A 24 33.499 18.090 21.626 1.00 0.00 C ATOM 319 C ILE A 24 33.923 16.641 21.388 1.00 0.00 C ATOM 320 O ILE A 24 33.456 15.747 22.093 1.00 0.00 O ATOM 321 CB ILE A 24 34.104 18.642 22.944 1.00 0.00 C ATOM 322 CG1 ILE A 24 33.661 20.100 23.196 1.00 0.00 C ATOM 323 CG2 ILE A 24 35.642 18.556 22.906 1.00 0.00 C ATOM 324 CD1 ILE A 24 34.169 20.703 24.507 1.00 0.00 C ATOM 0 H ILE A 24 31.632 17.358 22.180 1.00 0.00 H new ATOM 0 HA ILE A 24 33.874 18.726 20.824 1.00 0.00 H new ATOM 0 HB ILE A 24 33.733 18.028 23.764 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.007 20.719 22.368 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.572 20.141 23.191 1.00 0.00 H new ATOM 0 HG21 ILE A 24 36.051 18.947 23.837 1.00 0.00 H new ATOM 0 HG22 ILE A 24 35.945 17.516 22.784 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.019 19.144 22.069 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.809 21.728 24.600 1.00 0.00 H new ATOM 0 HD12 ILE A 24 33.801 20.112 25.346 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.259 20.699 24.511 1.00 0.00 H new ATOM 336 N GLY A 25 34.779 16.396 20.396 1.00 0.00 N ATOM 337 CA GLY A 25 35.245 15.050 20.026 1.00 0.00 C ATOM 338 C GLY A 25 34.124 14.107 19.566 1.00 0.00 C ATOM 339 O GLY A 25 34.110 12.930 19.933 1.00 0.00 O ATOM 0 H GLY A 25 35.177 17.134 19.816 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.982 15.138 19.228 1.00 0.00 H new ATOM 0 HA3 GLY A 25 35.753 14.604 20.881 1.00 0.00 H new ATOM 343 N GLU A 26 33.148 14.645 18.827 1.00 0.00 N ATOM 344 CA GLU A 26 31.876 14.021 18.426 1.00 0.00 C ATOM 345 C GLU A 26 30.994 13.497 19.589 1.00 0.00 C ATOM 346 O GLU A 26 30.124 12.648 19.383 1.00 0.00 O ATOM 347 CB GLU A 26 32.082 13.020 17.265 1.00 0.00 C ATOM 348 CG GLU A 26 32.272 13.679 15.888 1.00 0.00 C ATOM 349 CD GLU A 26 33.704 14.122 15.574 1.00 0.00 C ATOM 350 OE1 GLU A 26 34.594 13.250 15.433 1.00 0.00 O ATOM 351 OE2 GLU A 26 33.942 15.336 15.377 1.00 0.00 O ATOM 0 H GLU A 26 33.229 15.596 18.466 1.00 0.00 H new ATOM 0 HA GLU A 26 31.259 14.830 18.035 1.00 0.00 H new ATOM 0 HB2 GLU A 26 32.954 12.403 17.483 1.00 0.00 H new ATOM 0 HB3 GLU A 26 31.222 12.352 17.220 1.00 0.00 H new ATOM 0 HG2 GLU A 26 31.948 12.978 15.119 1.00 0.00 H new ATOM 0 HG3 GLU A 26 31.617 14.548 15.824 1.00 0.00 H new ATOM 358 N GLU A 27 31.180 14.009 20.810 1.00 0.00 N ATOM 359 CA GLU A 27 30.407 13.638 22.007 1.00 0.00 C ATOM 360 C GLU A 27 29.406 14.759 22.367 1.00 0.00 C ATOM 361 O GLU A 27 29.813 15.842 22.793 1.00 0.00 O ATOM 362 CB GLU A 27 31.405 13.319 23.141 1.00 0.00 C ATOM 363 CG GLU A 27 30.938 12.248 24.132 1.00 0.00 C ATOM 364 CD GLU A 27 29.816 12.717 25.058 1.00 0.00 C ATOM 365 OE1 GLU A 27 30.102 13.253 26.154 1.00 0.00 O ATOM 366 OE2 GLU A 27 28.630 12.514 24.724 1.00 0.00 O ATOM 0 H GLU A 27 31.892 14.714 21.002 1.00 0.00 H new ATOM 0 HA GLU A 27 29.803 12.749 21.829 1.00 0.00 H new ATOM 0 HB2 GLU A 27 32.346 12.995 22.696 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.612 14.237 23.692 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.597 11.375 23.576 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.787 11.930 24.737 1.00 0.00 H new ATOM 373 N CYS A 28 28.105 14.524 22.150 1.00 0.00 N ATOM 374 CA CYS A 28 27.032 15.494 22.386 1.00 0.00 C ATOM 375 C CYS A 28 26.477 15.421 23.820 1.00 0.00 C ATOM 376 O CYS A 28 26.004 14.369 24.272 1.00 0.00 O ATOM 377 CB CYS A 28 25.903 15.312 21.361 1.00 0.00 C ATOM 378 SG CYS A 28 24.422 16.313 21.710 1.00 0.00 S ATOM 0 H CYS A 28 27.763 13.630 21.796 1.00 0.00 H new ATOM 0 HA CYS A 28 27.467 16.486 22.263 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.279 15.570 20.371 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.620 14.260 21.330 1.00 0.00 H new ATOM 383 N LYS A 29 26.482 16.581 24.480 1.00 0.00 N ATOM 384 CA LYS A 29 25.949 16.894 25.815 1.00 0.00 C ATOM 385 C LYS A 29 25.231 18.255 25.775 1.00 0.00 C ATOM 386 O LYS A 29 25.199 18.916 24.739 1.00 0.00 O ATOM 387 CB LYS A 29 27.131 16.916 26.805 1.00 0.00 C ATOM 388 CG LYS A 29 27.735 15.534 27.108 1.00 0.00 C ATOM 389 CD LYS A 29 26.854 14.701 28.049 1.00 0.00 C ATOM 390 CE LYS A 29 27.521 13.374 28.429 1.00 0.00 C ATOM 391 NZ LYS A 29 27.522 12.406 27.310 1.00 0.00 N ATOM 0 H LYS A 29 26.900 17.408 24.054 1.00 0.00 H new ATOM 0 HA LYS A 29 25.225 16.144 26.134 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.913 17.560 26.403 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.797 17.365 27.740 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.878 14.991 26.174 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.720 15.662 27.556 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.644 15.274 28.952 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.896 14.502 27.568 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.547 13.563 28.744 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.000 12.939 29.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 28.305 11.733 27.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.620 11.888 27.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.641 12.915 26.411 1.00 0.00 H new ATOM 405 N CYS A 30 24.687 18.716 26.900 1.00 0.00 N ATOM 406 CA CYS A 30 24.252 20.095 27.076 1.00 0.00 C ATOM 407 C CYS A 30 25.096 20.819 28.144 1.00 0.00 C ATOM 408 O CYS A 30 25.699 20.182 29.015 1.00 0.00 O ATOM 409 CB CYS A 30 22.763 20.124 27.416 1.00 0.00 C ATOM 410 SG CYS A 30 21.613 19.009 26.531 1.00 0.00 S ATOM 0 H CYS A 30 24.535 18.133 27.723 1.00 0.00 H new ATOM 0 HA CYS A 30 24.403 20.634 26.141 1.00 0.00 H new ATOM 0 HB2 CYS A 30 22.667 19.913 28.481 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.413 21.144 27.261 1.00 0.00 H new ATOM 415 N VAL A 31 25.121 22.155 28.098 1.00 0.00 N ATOM 416 CA VAL A 31 25.890 22.996 29.045 1.00 0.00 C ATOM 417 C VAL A 31 25.297 22.986 30.474 1.00 0.00 C ATOM 418 O VAL A 31 24.091 22.769 30.633 1.00 0.00 O ATOM 419 CB VAL A 31 26.036 24.442 28.518 1.00 0.00 C ATOM 420 CG1 VAL A 31 26.717 24.472 27.145 1.00 0.00 C ATOM 421 CG2 VAL A 31 24.695 25.175 28.433 1.00 0.00 C ATOM 0 H VAL A 31 24.608 22.695 27.401 1.00 0.00 H new ATOM 0 HA VAL A 31 26.883 22.552 29.114 1.00 0.00 H new ATOM 0 HB VAL A 31 26.662 24.961 29.244 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.804 25.504 26.804 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.711 24.031 27.222 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.122 23.903 26.431 1.00 0.00 H new ATOM 0 HG21 VAL A 31 24.856 26.185 28.057 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.029 24.638 27.757 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.244 25.224 29.424 1.00 0.00 H new ATOM 431 N PRO A 32 26.089 23.258 31.534 1.00 0.00 N ATOM 432 CA PRO A 32 25.605 23.312 32.924 1.00 0.00 C ATOM 433 C PRO A 32 24.865 24.619 33.285 1.00 0.00 C ATOM 434 O PRO A 32 24.204 24.690 34.328 1.00 0.00 O ATOM 435 CB PRO A 32 26.869 23.147 33.775 1.00 0.00 C ATOM 436 CG PRO A 32 27.931 23.849 32.932 1.00 0.00 C ATOM 437 CD PRO A 32 27.534 23.461 31.508 1.00 0.00 C ATOM 0 HA PRO A 32 24.859 22.536 33.095 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.760 23.608 34.757 1.00 0.00 H new ATOM 0 HB3 PRO A 32 27.112 22.097 33.941 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.916 24.929 33.077 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.936 23.508 33.180 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.805 24.244 30.800 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.050 22.554 31.193 1.00 0.00 H new ATOM 445 N TYR A 33 24.976 25.649 32.437 1.00 0.00 N ATOM 446 CA TYR A 33 24.368 26.972 32.615 1.00 0.00 C ATOM 447 C TYR A 33 22.841 26.928 32.576 1.00 0.00 C ATOM 448 O TYR A 33 22.207 27.594 33.428 1.00 0.00 O ATOM 449 CB TYR A 33 24.907 27.934 31.543 1.00 0.00 C ATOM 450 CG TYR A 33 26.417 28.108 31.435 1.00 0.00 C ATOM 451 CD1 TYR A 33 27.269 27.979 32.552 1.00 0.00 C ATOM 452 CD2 TYR A 33 26.968 28.466 30.188 1.00 0.00 C ATOM 453 CE1 TYR A 33 28.659 28.193 32.419 1.00 0.00 C ATOM 454 CE2 TYR A 33 28.350 28.701 30.055 1.00 0.00 C ATOM 455 CZ TYR A 33 29.203 28.556 31.168 1.00 0.00 C ATOM 456 OH TYR A 33 30.530 28.811 31.035 1.00 0.00 O ATOM 457 OXT TYR A 33 22.262 26.259 31.695 1.00 0.00 O ATOM 0 H TYR A 33 25.514 25.580 31.573 1.00 0.00 H new ATOM 0 HA TYR A 33 24.643 27.331 33.607 1.00 0.00 H new ATOM 0 HB2 TYR A 33 24.539 27.595 30.574 1.00 0.00 H new ATOM 0 HB3 TYR A 33 24.469 28.916 31.724 1.00 0.00 H new ATOM 0 HD1 TYR A 33 26.856 27.715 33.514 1.00 0.00 H new ATOM 0 HD2 TYR A 33 26.324 28.561 29.326 1.00 0.00 H new ATOM 0 HE1 TYR A 33 29.307 28.079 33.276 1.00 0.00 H new ATOM 0 HE2 TYR A 33 28.757 28.993 29.098 1.00 0.00 H new ATOM 0 HH TYR A 33 30.727 29.045 30.104 1.00 0.00 H new TER 467 TYR A 33