USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 98 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 11 GLN : amide:sc= 0.143 K(o=0.14,f=-1.5) USER MOD Single : A 15 LYS NZ :NH3+ 161:sc= 0.503 (180deg=0.354) USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 75:sc= 0.188 USER MOD Single : A 25 SER OG : rot -125:sc= 0.256 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 78:sc= 0.478 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -2.98 K(o=-3,f=-4.2!) USER MOD Single : A 43 THR OG1 : rot 72:sc= 0.389 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.0271 X(o=-0.027,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N GLN A 11 49.023 -8.480 -1.112 1.00 0.00 N ATOM 93 CA GLN A 11 48.991 -7.262 -1.874 1.00 0.00 C ATOM 94 C GLN A 11 47.610 -7.001 -2.426 1.00 0.00 C ATOM 95 O GLN A 11 47.181 -5.845 -2.458 1.00 0.00 O ATOM 96 CB GLN A 11 50.042 -7.248 -3.007 1.00 0.00 C ATOM 97 CG GLN A 11 50.238 -5.914 -3.759 1.00 0.00 C ATOM 98 CD GLN A 11 50.787 -4.844 -2.802 1.00 0.00 C ATOM 99 OE1 GLN A 11 51.668 -5.074 -1.972 1.00 0.00 O ATOM 100 NE2 GLN A 11 50.240 -3.607 -2.920 1.00 0.00 N ATOM 0 HA GLN A 11 49.248 -6.456 -1.186 1.00 0.00 H new ATOM 0 HB2 GLN A 11 51.002 -7.543 -2.583 1.00 0.00 H new ATOM 0 HB3 GLN A 11 49.767 -8.011 -3.735 1.00 0.00 H new ATOM 0 HG2 GLN A 11 50.926 -6.055 -4.592 1.00 0.00 H new ATOM 0 HG3 GLN A 11 49.289 -5.583 -4.181 1.00 0.00 H new ATOM 0 HE21 GLN A 11 49.512 -3.435 -3.613 1.00 0.00 H new ATOM 0 HE22 GLN A 11 50.558 -2.849 -2.316 1.00 0.00 H new ATOM 104 N ASP A 12 46.868 -8.072 -2.819 1.00 0.00 N ATOM 105 CA ASP A 12 45.527 -7.948 -3.348 1.00 0.00 C ATOM 106 C ASP A 12 44.603 -7.444 -2.273 1.00 0.00 C ATOM 107 O ASP A 12 43.746 -6.597 -2.539 1.00 0.00 O ATOM 108 CB ASP A 12 44.973 -9.276 -3.909 1.00 0.00 C ATOM 109 CG ASP A 12 45.623 -9.645 -5.250 1.00 0.00 C ATOM 110 OD1 ASP A 12 46.274 -8.790 -5.913 1.00 0.00 O ATOM 111 OD2 ASP A 12 45.462 -10.833 -5.634 1.00 0.00 O ATOM 0 H ASP A 12 47.203 -9.034 -2.769 1.00 0.00 H new ATOM 0 HA ASP A 12 45.580 -7.242 -4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 12 45.147 -10.075 -3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 12 43.894 -9.193 -4.039 1.00 0.00 H new ATOM 113 N LEU A 13 44.803 -7.932 -1.024 1.00 0.00 N ATOM 114 CA LEU A 13 44.018 -7.529 0.114 1.00 0.00 C ATOM 115 C LEU A 13 44.297 -6.087 0.421 1.00 0.00 C ATOM 116 O LEU A 13 43.358 -5.348 0.710 1.00 0.00 O ATOM 117 CB LEU A 13 44.313 -8.349 1.384 1.00 0.00 C ATOM 118 CG LEU A 13 43.850 -9.816 1.309 1.00 0.00 C ATOM 119 CD1 LEU A 13 44.343 -10.602 2.530 1.00 0.00 C ATOM 120 CD2 LEU A 13 42.331 -9.929 1.092 1.00 0.00 C ATOM 0 H LEU A 13 45.524 -8.619 -0.802 1.00 0.00 H new ATOM 0 HA LEU A 13 42.975 -7.697 -0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 13 45.386 -8.328 1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 13 43.827 -7.869 2.234 1.00 0.00 H new ATOM 0 HG LEU A 13 44.306 -10.273 0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 13 44.005 -11.636 2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 13 45.432 -10.577 2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 13 43.942 -10.152 3.438 1.00 0.00 H new ATOM 0 HD21 LEU A 13 42.047 -10.980 1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 13 41.809 -9.449 1.919 1.00 0.00 H new ATOM 0 HD23 LEU A 13 42.059 -9.438 0.158 1.00 0.00 H new ATOM 122 N ARG A 14 45.579 -5.650 0.295 1.00 0.00 N ATOM 123 CA ARG A 14 45.982 -4.289 0.567 1.00 0.00 C ATOM 124 C ARG A 14 45.295 -3.326 -0.355 1.00 0.00 C ATOM 125 O ARG A 14 44.887 -2.260 0.095 1.00 0.00 O ATOM 126 CB ARG A 14 47.491 -4.013 0.411 1.00 0.00 C ATOM 127 CG ARG A 14 48.389 -4.670 1.458 1.00 0.00 C ATOM 128 CD ARG A 14 49.851 -4.219 1.370 1.00 0.00 C ATOM 129 NE ARG A 14 50.632 -5.018 2.361 1.00 0.00 N ATOM 130 CZ ARG A 14 51.364 -6.119 2.004 1.00 0.00 C ATOM 131 NH1 ARG A 14 51.571 -6.474 0.699 1.00 0.00 N ATOM 132 NH2 ARG A 14 51.915 -6.876 2.995 1.00 0.00 N ATOM 0 H ARG A 14 46.347 -6.253 -0.001 1.00 0.00 H new ATOM 0 HA ARG A 14 45.703 -4.150 1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 14 47.805 -4.352 -0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 14 47.651 -2.935 0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 14 48.004 -4.441 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 14 48.342 -5.753 1.339 1.00 0.00 H new ATOM 0 HD2 ARG A 14 50.239 -4.373 0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 14 49.936 -3.154 1.585 1.00 0.00 H new ATOM 0 HE ARG A 14 50.620 -4.733 3.340 1.00 0.00 H new ATOM 0 HH11 ARG A 14 51.173 -5.910 -0.052 1.00 0.00 H new ATOM 0 HH12 ARG A 14 52.123 -7.303 0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 14 51.777 -6.616 3.972 1.00 0.00 H new ATOM 0 HH22 ARG A 14 52.465 -7.702 2.760 1.00 0.00 H new ATOM 139 N LYS A 15 45.095 -3.713 -1.639 1.00 0.00 N ATOM 140 CA LYS A 15 44.456 -2.895 -2.651 1.00 0.00 C ATOM 141 C LYS A 15 43.045 -2.571 -2.217 1.00 0.00 C ATOM 142 O LYS A 15 42.603 -1.426 -2.326 1.00 0.00 O ATOM 143 CB LYS A 15 44.359 -3.669 -3.982 1.00 0.00 C ATOM 144 CG LYS A 15 45.704 -3.923 -4.672 1.00 0.00 C ATOM 145 CD LYS A 15 45.579 -4.830 -5.898 1.00 0.00 C ATOM 146 CE LYS A 15 46.922 -5.236 -6.508 1.00 0.00 C ATOM 147 NZ LYS A 15 46.717 -6.268 -7.545 1.00 0.00 N ATOM 0 H LYS A 15 45.387 -4.626 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 15 45.047 -1.989 -2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 15 43.875 -4.627 -3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 15 43.715 -3.114 -4.664 1.00 0.00 H new ATOM 0 HG2 LYS A 15 46.138 -2.970 -4.974 1.00 0.00 H new ATOM 0 HG3 LYS A 15 46.393 -4.376 -3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 15 45.031 -5.730 -5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 15 44.986 -4.319 -6.657 1.00 0.00 H new ATOM 0 HE2 LYS A 15 47.411 -4.364 -6.943 1.00 0.00 H new ATOM 0 HE3 LYS A 15 47.583 -5.617 -5.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 47.551 -6.307 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 46.579 -7.194 -7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 45.877 -6.031 -8.110 1.00 0.00 H new ATOM 152 N ARG A 16 42.342 -3.587 -1.663 1.00 0.00 N ATOM 153 CA ARG A 16 40.983 -3.489 -1.191 1.00 0.00 C ATOM 154 C ARG A 16 40.918 -2.634 0.047 1.00 0.00 C ATOM 155 O ARG A 16 40.035 -1.787 0.159 1.00 0.00 O ATOM 156 CB ARG A 16 40.434 -4.887 -0.853 1.00 0.00 C ATOM 157 CG ARG A 16 40.251 -5.746 -2.106 1.00 0.00 C ATOM 158 CD ARG A 16 39.877 -7.203 -1.844 1.00 0.00 C ATOM 159 NE ARG A 16 39.877 -7.875 -3.178 1.00 0.00 N ATOM 160 CZ ARG A 16 39.849 -9.237 -3.317 1.00 0.00 C ATOM 161 NH1 ARG A 16 39.755 -10.078 -2.245 1.00 0.00 N ATOM 162 NH2 ARG A 16 39.922 -9.773 -4.569 1.00 0.00 N ATOM 0 H ARG A 16 42.738 -4.519 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 16 40.383 -3.037 -1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 16 41.115 -5.388 -0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 16 39.478 -4.787 -0.338 1.00 0.00 H new ATOM 0 HG2 ARG A 16 39.477 -5.295 -2.727 1.00 0.00 H new ATOM 0 HG3 ARG A 16 41.176 -5.723 -2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 16 40.592 -7.674 -1.170 1.00 0.00 H new ATOM 0 HD3 ARG A 16 38.898 -7.275 -1.371 1.00 0.00 H new ATOM 0 HE ARG A 16 39.899 -7.297 -4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 16 39.703 -9.696 -1.300 1.00 0.00 H new ATOM 0 HH12 ARG A 16 39.737 -11.088 -2.389 1.00 0.00 H new ATOM 0 HH21 ARG A 16 39.996 -9.162 -5.382 1.00 0.00 H new ATOM 0 HH22 ARG A 16 39.903 -10.785 -4.692 1.00 0.00 H new ATOM 169 N ILE A 17 41.890 -2.810 0.974 1.00 0.00 N ATOM 170 CA ILE A 17 42.002 -2.101 2.233 1.00 0.00 C ATOM 171 C ILE A 17 42.235 -0.623 2.026 1.00 0.00 C ATOM 172 O ILE A 17 41.648 0.191 2.743 1.00 0.00 O ATOM 173 CB ILE A 17 43.050 -2.768 3.111 1.00 0.00 C ATOM 174 CG1 ILE A 17 42.473 -4.135 3.528 1.00 0.00 C ATOM 175 CG2 ILE A 17 43.514 -1.893 4.296 1.00 0.00 C ATOM 176 CD1 ILE A 17 43.475 -5.089 4.153 1.00 0.00 C ATOM 0 H ILE A 17 42.643 -3.485 0.840 1.00 0.00 H new ATOM 0 HA ILE A 17 41.052 -2.164 2.764 1.00 0.00 H new ATOM 0 HB ILE A 17 43.975 -2.911 2.552 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.661 -3.969 4.236 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.038 -4.612 2.650 1.00 0.00 H new ATOM 0 HG21 ILE A 17 44.261 -2.434 4.877 1.00 0.00 H new ATOM 0 HG22 ILE A 17 43.949 -0.968 3.917 1.00 0.00 H new ATOM 0 HG23 ILE A 17 42.660 -1.658 4.931 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.976 -6.022 4.413 1.00 0.00 H new ATOM 0 HD12 ILE A 17 44.276 -5.292 3.443 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.893 -4.639 5.053 1.00 0.00 H new ATOM 178 N VAL A 18 43.044 -0.255 1.003 1.00 0.00 N ATOM 179 CA VAL A 18 43.346 1.123 0.676 1.00 0.00 C ATOM 180 C VAL A 18 42.057 1.808 0.292 1.00 0.00 C ATOM 181 O VAL A 18 41.834 2.944 0.715 1.00 0.00 O ATOM 182 CB VAL A 18 44.386 1.265 -0.436 1.00 0.00 C ATOM 183 CG1 VAL A 18 44.533 2.725 -0.922 1.00 0.00 C ATOM 184 CG2 VAL A 18 45.730 0.757 0.116 1.00 0.00 C ATOM 0 H VAL A 18 43.500 -0.928 0.387 1.00 0.00 H new ATOM 0 HA VAL A 18 43.790 1.593 1.553 1.00 0.00 H new ATOM 0 HB VAL A 18 44.064 0.682 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 18 45.283 2.772 -1.711 1.00 0.00 H new ATOM 0 HG12 VAL A 18 43.577 3.078 -1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 18 44.843 3.356 -0.089 1.00 0.00 H new ATOM 0 HG21 VAL A 18 46.496 0.845 -0.654 1.00 0.00 H new ATOM 0 HG22 VAL A 18 46.016 1.354 0.982 1.00 0.00 H new ATOM 0 HG23 VAL A 18 45.631 -0.287 0.412 1.00 0.00 H new ATOM 186 N ASP A 19 41.182 1.108 -0.473 1.00 0.00 N ATOM 187 CA ASP A 19 39.906 1.637 -0.885 1.00 0.00 C ATOM 188 C ASP A 19 38.990 1.749 0.306 1.00 0.00 C ATOM 189 O ASP A 19 38.309 2.763 0.456 1.00 0.00 O ATOM 190 CB ASP A 19 39.182 0.753 -1.929 1.00 0.00 C ATOM 191 CG ASP A 19 39.828 0.821 -3.315 1.00 0.00 C ATOM 192 OD1 ASP A 19 40.673 1.713 -3.595 1.00 0.00 O ATOM 193 OD2 ASP A 19 39.455 -0.053 -4.140 1.00 0.00 O ATOM 0 H ASP A 19 41.364 0.162 -0.809 1.00 0.00 H new ATOM 0 HA ASP A 19 40.120 2.606 -1.336 1.00 0.00 H new ATOM 0 HB2 ASP A 19 39.181 -0.281 -1.584 1.00 0.00 H new ATOM 0 HB3 ASP A 19 38.140 1.066 -2.003 1.00 0.00 H new ATOM 195 N LEU A 20 39.018 0.735 1.212 1.00 0.00 N ATOM 196 CA LEU A 20 38.203 0.659 2.405 1.00 0.00 C ATOM 197 C LEU A 20 38.445 1.797 3.345 1.00 0.00 C ATOM 198 O LEU A 20 37.512 2.207 4.033 1.00 0.00 O ATOM 199 CB LEU A 20 38.342 -0.660 3.190 1.00 0.00 C ATOM 200 CG LEU A 20 37.736 -1.889 2.478 1.00 0.00 C ATOM 201 CD1 LEU A 20 38.088 -3.183 3.225 1.00 0.00 C ATOM 202 CD2 LEU A 20 36.222 -1.737 2.242 1.00 0.00 C ATOM 0 H LEU A 20 39.638 -0.068 1.107 1.00 0.00 H new ATOM 0 HA LEU A 20 37.187 0.712 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 20 39.399 -0.848 3.378 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.861 -0.544 4.161 1.00 0.00 H new ATOM 0 HG LEU A 20 38.187 -1.953 1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.650 -4.034 2.704 1.00 0.00 H new ATOM 0 HD12 LEU A 20 39.171 -3.299 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 20 37.693 -3.136 4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.841 -2.626 1.739 1.00 0.00 H new ATOM 0 HD22 LEU A 20 35.715 -1.617 3.199 1.00 0.00 H new ATOM 0 HD23 LEU A 20 36.037 -0.861 1.621 1.00 0.00 H new ATOM 204 N TYR A 21 39.689 2.344 3.361 1.00 0.00 N ATOM 205 CA TYR A 21 40.075 3.469 4.183 1.00 0.00 C ATOM 206 C TYR A 21 39.167 4.650 3.911 1.00 0.00 C ATOM 207 O TYR A 21 38.744 5.315 4.858 1.00 0.00 O ATOM 208 CB TYR A 21 41.543 3.891 3.866 1.00 0.00 C ATOM 209 CG TYR A 21 41.990 5.166 4.530 1.00 0.00 C ATOM 210 CD1 TYR A 21 42.326 5.222 5.885 1.00 0.00 C ATOM 211 CD2 TYR A 21 42.089 6.340 3.765 1.00 0.00 C ATOM 212 CE1 TYR A 21 42.742 6.424 6.468 1.00 0.00 C ATOM 213 CE2 TYR A 21 42.503 7.544 4.337 1.00 0.00 C ATOM 214 CZ TYR A 21 42.827 7.585 5.694 1.00 0.00 C ATOM 215 OH TYR A 21 43.247 8.799 6.278 1.00 0.00 O ATOM 0 H TYR A 21 40.451 1.991 2.782 1.00 0.00 H new ATOM 0 HA TYR A 21 39.993 3.170 5.228 1.00 0.00 H new ATOM 0 HB2 TYR A 21 42.212 3.086 4.170 1.00 0.00 H new ATOM 0 HB3 TYR A 21 41.649 4.003 2.787 1.00 0.00 H new ATOM 0 HD1 TYR A 21 42.264 4.328 6.488 1.00 0.00 H new ATOM 0 HD2 TYR A 21 41.840 6.310 2.714 1.00 0.00 H new ATOM 0 HE1 TYR A 21 42.998 6.455 7.517 1.00 0.00 H new ATOM 0 HE2 TYR A 21 42.572 8.437 3.734 1.00 0.00 H new ATOM 0 HH TYR A 21 43.864 8.611 7.016 1.00 0.00 H new ATOM 218 N LYS A 22 38.870 4.937 2.622 1.00 0.00 N ATOM 219 CA LYS A 22 38.011 6.038 2.266 1.00 0.00 C ATOM 220 C LYS A 22 36.562 5.637 2.324 1.00 0.00 C ATOM 221 O LYS A 22 35.726 6.431 2.759 1.00 0.00 O ATOM 222 CB LYS A 22 38.274 6.605 0.848 1.00 0.00 C ATOM 223 CG LYS A 22 37.466 7.865 0.478 1.00 0.00 C ATOM 224 CD LYS A 22 37.773 8.486 -0.889 1.00 0.00 C ATOM 225 CE LYS A 22 36.933 9.737 -1.167 1.00 0.00 C ATOM 226 NZ LYS A 22 37.150 10.231 -2.545 1.00 0.00 N ATOM 0 H LYS A 22 39.225 4.407 1.826 1.00 0.00 H new ATOM 0 HA LYS A 22 38.241 6.812 2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 22 39.336 6.836 0.759 1.00 0.00 H new ATOM 0 HB3 LYS A 22 38.055 5.826 0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 22 36.406 7.614 0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.639 8.621 1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 22 38.831 8.744 -0.938 1.00 0.00 H new ATOM 0 HD3 LYS A 22 37.589 7.748 -1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.877 9.509 -1.021 1.00 0.00 H new ATOM 0 HE3 LYS A 22 37.192 10.518 -0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 36.569 11.078 -2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 38.154 10.470 -2.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.880 9.492 -3.225 1.00 0.00 H new ATOM 231 N SER A 23 36.248 4.378 1.924 1.00 0.00 N ATOM 232 CA SER A 23 34.898 3.874 1.858 1.00 0.00 C ATOM 233 C SER A 23 34.166 3.867 3.165 1.00 0.00 C ATOM 234 O SER A 23 32.967 4.165 3.172 1.00 0.00 O ATOM 235 CB SER A 23 34.835 2.448 1.283 1.00 0.00 C ATOM 236 OG SER A 23 35.258 2.454 -0.073 1.00 0.00 O ATOM 0 H SER A 23 36.951 3.695 1.640 1.00 0.00 H new ATOM 0 HA SER A 23 34.403 4.583 1.194 1.00 0.00 H new ATOM 0 HB2 SER A 23 35.470 1.782 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.818 2.063 1.354 1.00 0.00 H new ATOM 0 HG SER A 23 36.233 2.549 -0.111 1.00 0.00 H new ATOM 239 N GLY A 24 34.856 3.574 4.291 1.00 0.00 N ATOM 240 CA GLY A 24 34.175 3.565 5.554 1.00 0.00 C ATOM 241 C GLY A 24 35.048 3.154 6.689 1.00 0.00 C ATOM 242 O GLY A 24 36.250 2.930 6.541 1.00 0.00 O ATOM 0 H GLY A 24 35.851 3.351 4.328 1.00 0.00 H new ATOM 0 HA2 GLY A 24 33.777 4.560 5.752 1.00 0.00 H new ATOM 0 HA3 GLY A 24 33.323 2.887 5.495 1.00 0.00 H new ATOM 244 N SER A 25 34.393 3.061 7.870 1.00 0.00 N ATOM 245 CA SER A 25 34.925 2.696 9.159 1.00 0.00 C ATOM 246 C SER A 25 36.071 3.609 9.564 1.00 0.00 C ATOM 247 O SER A 25 36.082 4.785 9.189 1.00 0.00 O ATOM 248 CB SER A 25 35.258 1.173 9.211 1.00 0.00 C ATOM 249 OG SER A 25 35.538 0.732 10.532 1.00 0.00 O ATOM 0 H SER A 25 33.394 3.261 7.926 1.00 0.00 H new ATOM 0 HA SER A 25 34.160 2.853 9.919 1.00 0.00 H new ATOM 0 HB2 SER A 25 34.419 0.605 8.810 1.00 0.00 H new ATOM 0 HB3 SER A 25 36.116 0.968 8.571 1.00 0.00 H new ATOM 0 HG SER A 25 36.414 0.294 10.552 1.00 0.00 H new ATOM 252 N SER A 26 37.050 3.101 10.349 1.00 0.00 N ATOM 253 CA SER A 26 38.168 3.882 10.784 1.00 0.00 C ATOM 254 C SER A 26 39.425 3.102 10.567 1.00 0.00 C ATOM 255 O SER A 26 39.427 1.867 10.554 1.00 0.00 O ATOM 256 CB SER A 26 38.104 4.293 12.269 1.00 0.00 C ATOM 257 OG SER A 26 36.972 5.121 12.503 1.00 0.00 O ATOM 0 H SER A 26 37.061 2.137 10.683 1.00 0.00 H new ATOM 0 HA SER A 26 38.147 4.799 10.195 1.00 0.00 H new ATOM 0 HB2 SER A 26 38.049 3.404 12.897 1.00 0.00 H new ATOM 0 HB3 SER A 26 39.015 4.824 12.546 1.00 0.00 H new ATOM 0 HG SER A 26 36.942 5.374 13.449 1.00 0.00 H new ATOM 260 N LEU A 27 40.544 3.850 10.431 1.00 0.00 N ATOM 261 CA LEU A 27 41.850 3.303 10.206 1.00 0.00 C ATOM 262 C LEU A 27 42.270 2.501 11.404 1.00 0.00 C ATOM 263 O LEU A 27 42.936 1.485 11.234 1.00 0.00 O ATOM 264 CB LEU A 27 42.888 4.411 9.933 1.00 0.00 C ATOM 265 CG LEU A 27 44.304 3.960 9.513 1.00 0.00 C ATOM 266 CD1 LEU A 27 44.322 3.140 8.206 1.00 0.00 C ATOM 267 CD2 LEU A 27 45.230 5.179 9.467 1.00 0.00 C ATOM 0 H LEU A 27 40.536 4.869 10.480 1.00 0.00 H new ATOM 0 HA LEU A 27 41.803 2.662 9.325 1.00 0.00 H new ATOM 0 HB2 LEU A 27 42.493 5.059 9.150 1.00 0.00 H new ATOM 0 HB3 LEU A 27 42.980 5.018 10.834 1.00 0.00 H new ATOM 0 HG LEU A 27 44.678 3.267 10.266 1.00 0.00 H new ATOM 0 HD11 LEU A 27 45.347 2.856 7.969 1.00 0.00 H new ATOM 0 HD12 LEU A 27 43.716 2.243 8.331 1.00 0.00 H new ATOM 0 HD13 LEU A 27 43.915 3.742 7.393 1.00 0.00 H new ATOM 0 HD21 LEU A 27 46.231 4.865 9.171 1.00 0.00 H new ATOM 0 HD22 LEU A 27 44.847 5.900 8.744 1.00 0.00 H new ATOM 0 HD23 LEU A 27 45.272 5.641 10.453 1.00 0.00 H new ATOM 269 N GLY A 28 41.830 2.899 12.625 1.00 0.00 N ATOM 270 CA GLY A 28 42.154 2.207 13.844 1.00 0.00 C ATOM 271 C GLY A 28 41.559 0.826 13.869 1.00 0.00 C ATOM 272 O GLY A 28 42.193 -0.092 14.383 1.00 0.00 O ATOM 0 H GLY A 28 41.238 3.718 12.764 1.00 0.00 H new ATOM 0 HA2 GLY A 28 43.237 2.140 13.948 1.00 0.00 H new ATOM 0 HA3 GLY A 28 41.786 2.778 14.697 1.00 0.00 H new ATOM 274 N ALA A 29 40.342 0.645 13.299 1.00 0.00 N ATOM 275 CA ALA A 29 39.681 -0.636 13.264 1.00 0.00 C ATOM 276 C ALA A 29 40.323 -1.555 12.261 1.00 0.00 C ATOM 277 O ALA A 29 40.540 -2.734 12.550 1.00 0.00 O ATOM 278 CB ALA A 29 38.189 -0.517 12.899 1.00 0.00 C ATOM 0 H ALA A 29 39.811 1.396 12.858 1.00 0.00 H new ATOM 0 HA ALA A 29 39.776 -1.042 14.271 1.00 0.00 H new ATOM 0 HB1 ALA A 29 37.737 -1.509 12.886 1.00 0.00 H new ATOM 0 HB2 ALA A 29 37.682 0.103 13.638 1.00 0.00 H new ATOM 0 HB3 ALA A 29 38.091 -0.061 11.914 1.00 0.00 H new ATOM 280 N ILE A 30 40.695 -1.004 11.077 1.00 0.00 N ATOM 281 CA ILE A 30 41.304 -1.750 10.000 1.00 0.00 C ATOM 282 C ILE A 30 42.688 -2.206 10.419 1.00 0.00 C ATOM 283 O ILE A 30 43.046 -3.366 10.201 1.00 0.00 O ATOM 284 CB ILE A 30 41.350 -0.926 8.718 1.00 0.00 C ATOM 285 CG1 ILE A 30 39.914 -0.676 8.208 1.00 0.00 C ATOM 286 CG2 ILE A 30 42.176 -1.649 7.634 1.00 0.00 C ATOM 287 CD1 ILE A 30 39.816 0.363 7.086 1.00 0.00 C ATOM 0 H ILE A 30 40.569 -0.015 10.863 1.00 0.00 H new ATOM 0 HA ILE A 30 40.697 -2.630 9.789 1.00 0.00 H new ATOM 0 HB ILE A 30 41.829 0.029 8.935 1.00 0.00 H new ATOM 0 HG12 ILE A 30 39.498 -1.619 7.852 1.00 0.00 H new ATOM 0 HG13 ILE A 30 39.295 -0.350 9.044 1.00 0.00 H new ATOM 0 HG21 ILE A 30 42.196 -1.044 6.728 1.00 0.00 H new ATOM 0 HG22 ILE A 30 43.194 -1.799 7.992 1.00 0.00 H new ATOM 0 HG23 ILE A 30 41.722 -2.615 7.415 1.00 0.00 H new ATOM 0 HD11 ILE A 30 38.774 0.478 6.787 1.00 0.00 H new ATOM 0 HD12 ILE A 30 40.199 1.320 7.441 1.00 0.00 H new ATOM 0 HD13 ILE A 30 40.405 0.032 6.231 1.00 0.00 H new ATOM 289 N SER A 31 43.457 -1.317 11.092 1.00 0.00 N ATOM 290 CA SER A 31 44.795 -1.583 11.551 1.00 0.00 C ATOM 291 C SER A 31 44.803 -2.656 12.593 1.00 0.00 C ATOM 292 O SER A 31 45.698 -3.498 12.561 1.00 0.00 O ATOM 293 CB SER A 31 45.503 -0.348 12.144 1.00 0.00 C ATOM 294 OG SER A 31 45.733 0.626 11.134 1.00 0.00 O ATOM 0 H SER A 31 43.134 -0.378 11.325 1.00 0.00 H new ATOM 0 HA SER A 31 45.339 -1.897 10.660 1.00 0.00 H new ATOM 0 HB2 SER A 31 44.894 0.081 12.939 1.00 0.00 H new ATOM 0 HB3 SER A 31 46.450 -0.645 12.593 1.00 0.00 H new ATOM 0 HG SER A 31 44.899 1.106 10.947 1.00 0.00 H new ATOM 297 N LYS A 32 43.799 -2.670 13.508 1.00 0.00 N ATOM 298 CA LYS A 32 43.716 -3.671 14.543 1.00 0.00 C ATOM 299 C LYS A 32 43.434 -5.037 13.991 1.00 0.00 C ATOM 300 O LYS A 32 44.022 -6.010 14.466 1.00 0.00 O ATOM 301 CB LYS A 32 42.676 -3.366 15.633 1.00 0.00 C ATOM 302 CG LYS A 32 43.092 -2.227 16.562 1.00 0.00 C ATOM 303 CD LYS A 32 42.070 -1.923 17.653 1.00 0.00 C ATOM 304 CE LYS A 32 42.478 -0.780 18.580 1.00 0.00 C ATOM 305 NZ LYS A 32 41.428 -0.578 19.599 1.00 0.00 N ATOM 0 H LYS A 32 43.044 -1.985 13.529 1.00 0.00 H new ATOM 0 HA LYS A 32 44.704 -3.649 15.004 1.00 0.00 H new ATOM 0 HB2 LYS A 32 41.728 -3.112 15.160 1.00 0.00 H new ATOM 0 HB3 LYS A 32 42.506 -4.265 16.225 1.00 0.00 H new ATOM 0 HG2 LYS A 32 44.044 -2.479 17.028 1.00 0.00 H new ATOM 0 HG3 LYS A 32 43.256 -1.327 15.969 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.117 -1.677 17.186 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.910 -2.822 18.249 1.00 0.00 H new ATOM 0 HE2 LYS A 32 43.429 -1.009 19.062 1.00 0.00 H new ATOM 0 HE3 LYS A 32 42.624 0.135 18.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 41.703 0.200 20.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.530 -0.342 19.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.310 -1.450 20.153 1.00 0.00 H new ATOM 310 N ARG A 33 42.557 -5.131 12.958 1.00 0.00 N ATOM 311 CA ARG A 33 42.213 -6.393 12.340 1.00 0.00 C ATOM 312 C ARG A 33 43.393 -6.988 11.617 1.00 0.00 C ATOM 313 O ARG A 33 43.645 -8.189 11.727 1.00 0.00 O ATOM 314 CB ARG A 33 41.019 -6.282 11.373 1.00 0.00 C ATOM 315 CG ARG A 33 39.686 -6.128 12.110 1.00 0.00 C ATOM 316 CD ARG A 33 38.444 -6.290 11.228 1.00 0.00 C ATOM 317 NE ARG A 33 38.292 -5.086 10.351 1.00 0.00 N ATOM 318 CZ ARG A 33 37.601 -3.975 10.765 1.00 0.00 C ATOM 319 NH1 ARG A 33 37.021 -3.900 12.001 1.00 0.00 N ATOM 320 NH2 ARG A 33 37.482 -2.910 9.923 1.00 0.00 N ATOM 0 H ARG A 33 42.083 -4.326 12.548 1.00 0.00 H new ATOM 0 HA ARG A 33 41.918 -7.052 13.156 1.00 0.00 H new ATOM 0 HB2 ARG A 33 41.167 -5.427 10.713 1.00 0.00 H new ATOM 0 HB3 ARG A 33 40.982 -7.170 10.742 1.00 0.00 H new ATOM 0 HG2 ARG A 33 39.643 -6.864 12.913 1.00 0.00 H new ATOM 0 HG3 ARG A 33 39.657 -5.144 12.578 1.00 0.00 H new ATOM 0 HD2 ARG A 33 38.534 -7.188 10.617 1.00 0.00 H new ATOM 0 HD3 ARG A 33 37.557 -6.414 11.850 1.00 0.00 H new ATOM 0 HE ARG A 33 38.713 -5.092 9.422 1.00 0.00 H new ATOM 0 HH11 ARG A 33 37.095 -4.685 12.648 1.00 0.00 H new ATOM 0 HH12 ARG A 33 36.515 -3.059 12.276 1.00 0.00 H new ATOM 0 HH21 ARG A 33 37.904 -2.944 8.995 1.00 0.00 H new ATOM 0 HH22 ARG A 33 36.971 -2.079 10.221 1.00 0.00 H new ATOM 327 N LEU A 34 44.154 -6.142 10.886 1.00 0.00 N ATOM 328 CA LEU A 34 45.338 -6.523 10.154 1.00 0.00 C ATOM 329 C LEU A 34 46.495 -6.797 11.063 1.00 0.00 C ATOM 330 O LEU A 34 47.402 -7.545 10.694 1.00 0.00 O ATOM 331 CB LEU A 34 45.843 -5.440 9.188 1.00 0.00 C ATOM 332 CG LEU A 34 44.955 -5.185 7.969 1.00 0.00 C ATOM 333 CD1 LEU A 34 45.462 -3.964 7.185 1.00 0.00 C ATOM 334 CD2 LEU A 34 44.837 -6.460 7.117 1.00 0.00 C ATOM 0 H LEU A 34 43.937 -5.149 10.800 1.00 0.00 H new ATOM 0 HA LEU A 34 45.020 -7.410 9.606 1.00 0.00 H new ATOM 0 HB2 LEU A 34 45.951 -4.506 9.740 1.00 0.00 H new ATOM 0 HB3 LEU A 34 46.837 -5.722 8.840 1.00 0.00 H new ATOM 0 HG LEU A 34 43.943 -4.941 8.293 1.00 0.00 H new ATOM 0 HD11 LEU A 34 44.820 -3.795 6.320 1.00 0.00 H new ATOM 0 HD12 LEU A 34 45.443 -3.085 7.829 1.00 0.00 H new ATOM 0 HD13 LEU A 34 46.483 -4.146 6.849 1.00 0.00 H new ATOM 0 HD21 LEU A 34 44.202 -6.263 6.253 1.00 0.00 H new ATOM 0 HD22 LEU A 34 45.827 -6.764 6.778 1.00 0.00 H new ATOM 0 HD23 LEU A 34 44.398 -7.258 7.715 1.00 0.00 H new ATOM 336 N ALA A 35 46.483 -6.159 12.257 1.00 0.00 N ATOM 337 CA ALA A 35 47.468 -6.210 13.302 1.00 0.00 C ATOM 338 C ALA A 35 48.597 -5.302 12.925 1.00 0.00 C ATOM 339 O ALA A 35 48.807 -4.311 13.629 1.00 0.00 O ATOM 340 CB ALA A 35 47.989 -7.615 13.696 1.00 0.00 C ATOM 0 H ALA A 35 45.706 -5.549 12.511 1.00 0.00 H new ATOM 0 HA ALA A 35 46.962 -5.879 14.209 1.00 0.00 H new ATOM 0 HB1 ALA A 35 48.726 -7.519 14.493 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.157 -8.228 14.043 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.451 -8.088 12.829 1.00 0.00 H new ATOM 342 N VAL A 36 49.330 -5.575 11.813 1.00 0.00 N ATOM 343 CA VAL A 36 50.426 -4.717 11.417 1.00 0.00 C ATOM 344 C VAL A 36 50.082 -4.096 10.080 1.00 0.00 C ATOM 345 O VAL A 36 50.106 -4.800 9.065 1.00 0.00 O ATOM 346 CB VAL A 36 51.777 -5.427 11.313 1.00 0.00 C ATOM 347 CG1 VAL A 36 52.880 -4.431 10.880 1.00 0.00 C ATOM 348 CG2 VAL A 36 52.104 -6.129 12.649 1.00 0.00 C ATOM 0 H VAL A 36 49.169 -6.373 11.199 1.00 0.00 H new ATOM 0 HA VAL A 36 50.543 -3.969 12.201 1.00 0.00 H new ATOM 0 HB VAL A 36 51.728 -6.197 10.543 1.00 0.00 H new ATOM 0 HG11 VAL A 36 53.835 -4.953 10.811 1.00 0.00 H new ATOM 0 HG12 VAL A 36 52.627 -4.008 9.908 1.00 0.00 H new ATOM 0 HG13 VAL A 36 52.956 -3.630 11.616 1.00 0.00 H new ATOM 0 HG21 VAL A 36 53.067 -6.633 12.569 1.00 0.00 H new ATOM 0 HG22 VAL A 36 52.147 -5.389 13.448 1.00 0.00 H new ATOM 0 HG23 VAL A 36 51.329 -6.861 12.874 1.00 0.00 H new ATOM 350 N PRO A 37 49.720 -2.814 10.042 1.00 0.00 N ATOM 351 CA PRO A 37 49.396 -2.106 8.823 1.00 0.00 C ATOM 352 C PRO A 37 50.594 -1.816 7.956 1.00 0.00 C ATOM 353 O PRO A 37 50.401 -1.671 6.750 1.00 0.00 O ATOM 354 CB PRO A 37 48.689 -0.821 9.253 1.00 0.00 C ATOM 355 CG PRO A 37 49.162 -0.582 10.696 1.00 0.00 C ATOM 356 CD PRO A 37 49.489 -1.985 11.225 1.00 0.00 C ATOM 0 HA PRO A 37 48.759 -2.729 8.195 1.00 0.00 H new ATOM 0 HB2 PRO A 37 48.956 0.014 8.605 1.00 0.00 H new ATOM 0 HB3 PRO A 37 47.606 -0.929 9.204 1.00 0.00 H new ATOM 0 HG2 PRO A 37 50.036 0.068 10.725 1.00 0.00 H new ATOM 0 HG3 PRO A 37 48.388 -0.102 11.294 1.00 0.00 H new ATOM 0 HD2 PRO A 37 50.370 -1.965 11.867 1.00 0.00 H new ATOM 0 HD3 PRO A 37 48.667 -2.378 11.824 1.00 0.00 H new ATOM 357 N ARG A 38 51.813 -1.696 8.545 1.00 0.00 N ATOM 358 CA ARG A 38 53.011 -1.163 7.923 1.00 0.00 C ATOM 359 C ARG A 38 52.879 0.303 7.574 1.00 0.00 C ATOM 360 O ARG A 38 51.798 0.898 7.592 1.00 0.00 O ATOM 361 CB ARG A 38 53.462 -1.877 6.615 1.00 0.00 C ATOM 362 CG ARG A 38 53.941 -3.326 6.695 1.00 0.00 C ATOM 363 CD ARG A 38 54.271 -3.825 5.287 1.00 0.00 C ATOM 364 NE ARG A 38 54.744 -5.238 5.359 1.00 0.00 N ATOM 365 CZ ARG A 38 54.977 -5.972 4.225 1.00 0.00 C ATOM 366 NH1 ARG A 38 54.780 -5.461 2.971 1.00 0.00 N ATOM 367 NH2 ARG A 38 55.416 -7.257 4.361 1.00 0.00 N ATOM 0 H ARG A 38 51.973 -1.987 9.509 1.00 0.00 H new ATOM 0 HA ARG A 38 53.760 -1.335 8.695 1.00 0.00 H new ATOM 0 HB2 ARG A 38 52.626 -1.844 5.916 1.00 0.00 H new ATOM 0 HB3 ARG A 38 54.267 -1.287 6.178 1.00 0.00 H new ATOM 0 HG2 ARG A 38 54.821 -3.396 7.334 1.00 0.00 H new ATOM 0 HG3 ARG A 38 53.170 -3.952 7.144 1.00 0.00 H new ATOM 0 HD2 ARG A 38 53.389 -3.757 4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 38 55.039 -3.196 4.837 1.00 0.00 H new ATOM 0 HE ARG A 38 54.897 -5.667 6.272 1.00 0.00 H new ATOM 0 HH11 ARG A 38 54.449 -4.503 2.857 1.00 0.00 H new ATOM 0 HH12 ARG A 38 54.964 -6.038 2.150 1.00 0.00 H new ATOM 0 HH21 ARG A 38 55.563 -7.650 5.291 1.00 0.00 H new ATOM 0 HH22 ARG A 38 55.597 -7.824 3.533 1.00 0.00 H new ATOM 374 N SER A 39 54.033 0.919 7.244 1.00 0.00 N ATOM 375 CA SER A 39 54.148 2.294 6.845 1.00 0.00 C ATOM 376 C SER A 39 53.700 2.464 5.416 1.00 0.00 C ATOM 377 O SER A 39 53.233 3.539 5.035 1.00 0.00 O ATOM 378 CB SER A 39 55.588 2.819 7.018 1.00 0.00 C ATOM 379 OG SER A 39 56.501 2.099 6.197 1.00 0.00 O ATOM 0 H SER A 39 54.931 0.435 7.256 1.00 0.00 H new ATOM 0 HA SER A 39 53.500 2.881 7.495 1.00 0.00 H new ATOM 0 HB2 SER A 39 55.624 3.878 6.764 1.00 0.00 H new ATOM 0 HB3 SER A 39 55.887 2.731 8.063 1.00 0.00 H new ATOM 0 HG SER A 39 57.406 2.453 6.325 1.00 0.00 H new ATOM 382 N SER A 40 53.819 1.379 4.611 1.00 0.00 N ATOM 383 CA SER A 40 53.480 1.352 3.212 1.00 0.00 C ATOM 384 C SER A 40 52.029 1.640 2.943 1.00 0.00 C ATOM 385 O SER A 40 51.733 2.465 2.077 1.00 0.00 O ATOM 386 CB SER A 40 53.815 -0.015 2.591 1.00 0.00 C ATOM 387 OG SER A 40 55.219 -0.225 2.632 1.00 0.00 O ATOM 0 H SER A 40 54.167 0.483 4.952 1.00 0.00 H new ATOM 0 HA SER A 40 54.077 2.143 2.758 1.00 0.00 H new ATOM 0 HB2 SER A 40 53.302 -0.808 3.135 1.00 0.00 H new ATOM 0 HB3 SER A 40 53.461 -0.054 1.561 1.00 0.00 H new ATOM 0 HG SER A 40 55.431 -1.097 2.238 1.00 0.00 H new ATOM 390 N VAL A 41 51.104 1.026 3.724 1.00 0.00 N ATOM 391 CA VAL A 41 49.678 1.219 3.567 1.00 0.00 C ATOM 392 C VAL A 41 49.343 2.638 3.938 1.00 0.00 C ATOM 393 O VAL A 41 48.521 3.261 3.270 1.00 0.00 O ATOM 394 CB VAL A 41 48.861 0.215 4.378 1.00 0.00 C ATOM 395 CG1 VAL A 41 47.344 0.523 4.376 1.00 0.00 C ATOM 396 CG2 VAL A 41 49.133 -1.179 3.780 1.00 0.00 C ATOM 0 H VAL A 41 51.349 0.384 4.478 1.00 0.00 H new ATOM 0 HA VAL A 41 49.411 1.040 2.526 1.00 0.00 H new ATOM 0 HB VAL A 41 49.166 0.270 5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 41 46.820 -0.226 4.969 1.00 0.00 H new ATOM 0 HG12 VAL A 41 47.173 1.510 4.805 1.00 0.00 H new ATOM 0 HG13 VAL A 41 46.970 0.502 3.352 1.00 0.00 H new ATOM 0 HG21 VAL A 41 48.566 -1.929 4.332 1.00 0.00 H new ATOM 0 HG22 VAL A 41 48.828 -1.192 2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 41 50.197 -1.404 3.851 1.00 0.00 H new ATOM 398 N GLN A 42 50.028 3.192 4.966 1.00 0.00 N ATOM 399 CA GLN A 42 49.807 4.535 5.438 1.00 0.00 C ATOM 400 C GLN A 42 50.171 5.543 4.382 1.00 0.00 C ATOM 401 O GLN A 42 49.436 6.507 4.180 1.00 0.00 O ATOM 402 CB GLN A 42 50.631 4.843 6.709 1.00 0.00 C ATOM 403 CG GLN A 42 50.217 4.006 7.929 1.00 0.00 C ATOM 404 CD GLN A 42 48.769 4.293 8.310 1.00 0.00 C ATOM 405 OE1 GLN A 42 48.362 5.433 8.528 1.00 0.00 O ATOM 406 NE2 GLN A 42 47.951 3.210 8.355 1.00 0.00 N ATOM 0 H GLN A 42 50.753 2.694 5.482 1.00 0.00 H new ATOM 0 HA GLN A 42 48.746 4.607 5.675 1.00 0.00 H new ATOM 0 HB2 GLN A 42 51.686 4.667 6.499 1.00 0.00 H new ATOM 0 HB3 GLN A 42 50.527 5.900 6.952 1.00 0.00 H new ATOM 0 HG2 GLN A 42 50.337 2.946 7.707 1.00 0.00 H new ATOM 0 HG3 GLN A 42 50.872 4.232 8.771 1.00 0.00 H new ATOM 0 HE21 GLN A 42 48.326 2.280 8.168 1.00 0.00 H new ATOM 0 HE22 GLN A 42 46.962 3.327 8.576 1.00 0.00 H new ATOM 410 N THR A 43 51.285 5.305 3.651 1.00 0.00 N ATOM 411 CA THR A 43 51.762 6.188 2.613 1.00 0.00 C ATOM 412 C THR A 43 50.807 6.172 1.438 1.00 0.00 C ATOM 413 O THR A 43 50.474 7.236 0.909 1.00 0.00 O ATOM 414 CB THR A 43 53.161 5.792 2.174 1.00 0.00 C ATOM 415 OG1 THR A 43 54.038 5.878 3.289 1.00 0.00 O ATOM 416 CG2 THR A 43 53.693 6.733 1.076 1.00 0.00 C ATOM 0 H THR A 43 51.870 4.480 3.783 1.00 0.00 H new ATOM 0 HA THR A 43 51.808 7.202 3.010 1.00 0.00 H new ATOM 0 HB THR A 43 53.116 4.776 1.781 1.00 0.00 H new ATOM 0 HG1 THR A 43 53.844 5.149 3.915 1.00 0.00 H new ATOM 0 HG21 THR A 43 54.696 6.422 0.785 1.00 0.00 H new ATOM 0 HG22 THR A 43 53.034 6.690 0.209 1.00 0.00 H new ATOM 0 HG23 THR A 43 53.726 7.754 1.456 1.00 0.00 H new ATOM 419 N ILE A 44 50.303 4.969 1.059 1.00 0.00 N ATOM 420 CA ILE A 44 49.407 4.811 -0.065 1.00 0.00 C ATOM 421 C ILE A 44 48.072 5.474 0.237 1.00 0.00 C ATOM 422 O ILE A 44 47.547 6.191 -0.620 1.00 0.00 O ATOM 423 CB ILE A 44 49.232 3.343 -0.451 1.00 0.00 C ATOM 424 CG1 ILE A 44 50.568 2.774 -0.978 1.00 0.00 C ATOM 425 CG2 ILE A 44 48.180 3.211 -1.578 1.00 0.00 C ATOM 426 CD1 ILE A 44 50.584 1.248 -1.125 1.00 0.00 C ATOM 0 H ILE A 44 50.520 4.095 1.538 1.00 0.00 H new ATOM 0 HA ILE A 44 49.852 5.307 -0.928 1.00 0.00 H new ATOM 0 HB ILE A 44 48.908 2.794 0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 44 50.785 3.224 -1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 44 51.369 3.072 -0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 44 48.063 2.161 -1.845 1.00 0.00 H new ATOM 0 HG22 ILE A 44 47.225 3.606 -1.232 1.00 0.00 H new ATOM 0 HG23 ILE A 44 48.510 3.773 -2.452 1.00 0.00 H new ATOM 0 HD11 ILE A 44 51.556 0.929 -1.500 1.00 0.00 H new ATOM 0 HD12 ILE A 44 50.400 0.787 -0.155 1.00 0.00 H new ATOM 0 HD13 ILE A 44 49.807 0.942 -1.825 1.00 0.00 H new ATOM 428 N VAL A 45 47.531 5.309 1.475 1.00 0.00 N ATOM 429 CA VAL A 45 46.261 5.894 1.842 1.00 0.00 C ATOM 430 C VAL A 45 46.328 7.396 1.875 1.00 0.00 C ATOM 431 O VAL A 45 45.348 8.045 1.507 1.00 0.00 O ATOM 432 CB VAL A 45 45.582 5.332 3.085 1.00 0.00 C ATOM 433 CG1 VAL A 45 45.327 3.835 2.861 1.00 0.00 C ATOM 434 CG2 VAL A 45 46.329 5.644 4.390 1.00 0.00 C ATOM 0 H VAL A 45 47.974 4.771 2.219 1.00 0.00 H new ATOM 0 HA VAL A 45 45.600 5.582 1.034 1.00 0.00 H new ATOM 0 HB VAL A 45 44.625 5.836 3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 45 44.841 3.413 3.741 1.00 0.00 H new ATOM 0 HG12 VAL A 45 44.683 3.702 1.992 1.00 0.00 H new ATOM 0 HG13 VAL A 45 46.276 3.326 2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 45 45.787 5.213 5.232 1.00 0.00 H new ATOM 0 HG22 VAL A 45 47.331 5.217 4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 45 46.400 6.724 4.519 1.00 0.00 H new ATOM 436 N ARG A 46 47.493 7.981 2.258 1.00 0.00 N ATOM 437 CA ARG A 46 47.657 9.418 2.293 1.00 0.00 C ATOM 438 C ARG A 46 47.541 10.006 0.913 1.00 0.00 C ATOM 439 O ARG A 46 46.917 11.052 0.742 1.00 0.00 O ATOM 440 CB ARG A 46 49.006 9.895 2.854 1.00 0.00 C ATOM 441 CG ARG A 46 49.204 9.673 4.351 1.00 0.00 C ATOM 442 CD ARG A 46 50.540 10.225 4.862 1.00 0.00 C ATOM 443 NE ARG A 46 50.706 9.856 6.304 1.00 0.00 N ATOM 444 CZ ARG A 46 50.123 10.551 7.324 1.00 0.00 C ATOM 445 NH1 ARG A 46 49.287 11.615 7.096 1.00 0.00 N ATOM 446 NH2 ARG A 46 50.379 10.177 8.612 1.00 0.00 N ATOM 0 H ARG A 46 48.321 7.459 2.543 1.00 0.00 H new ATOM 0 HA ARG A 46 46.863 9.755 2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 46 49.805 9.383 2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 46 49.113 10.959 2.644 1.00 0.00 H new ATOM 0 HG2 ARG A 46 48.388 10.148 4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 46 49.151 8.606 4.565 1.00 0.00 H new ATOM 0 HD2 ARG A 46 51.363 9.820 4.274 1.00 0.00 H new ATOM 0 HD3 ARG A 46 50.568 11.308 4.746 1.00 0.00 H new ATOM 0 HE ARG A 46 51.282 9.047 6.535 1.00 0.00 H new ATOM 0 HH11 ARG A 46 49.084 11.909 6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 46 48.868 12.112 7.882 1.00 0.00 H new ATOM 0 HH21 ARG A 46 50.998 9.389 8.801 1.00 0.00 H new ATOM 0 HH22 ARG A 46 49.951 10.686 9.385 1.00 0.00 H new ATOM 453 N LYS A 47 48.105 9.307 -0.102 1.00 0.00 N ATOM 454 CA LYS A 47 48.080 9.721 -1.484 1.00 0.00 C ATOM 455 C LYS A 47 46.670 9.654 -2.006 1.00 0.00 C ATOM 456 O LYS A 47 46.236 10.565 -2.709 1.00 0.00 O ATOM 457 CB LYS A 47 49.007 8.832 -2.336 1.00 0.00 C ATOM 458 CG LYS A 47 50.484 9.086 -2.011 1.00 0.00 C ATOM 459 CD LYS A 47 51.483 8.183 -2.733 1.00 0.00 C ATOM 460 CE LYS A 47 52.923 8.451 -2.296 1.00 0.00 C ATOM 461 NZ LYS A 47 53.839 7.455 -2.877 1.00 0.00 N ATOM 0 H LYS A 47 48.595 8.424 0.044 1.00 0.00 H new ATOM 0 HA LYS A 47 48.440 10.748 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 47 48.770 7.783 -2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 47 48.828 9.026 -3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 47 50.718 10.123 -2.253 1.00 0.00 H new ATOM 0 HG3 LYS A 47 50.626 8.969 -0.937 1.00 0.00 H new ATOM 0 HD2 LYS A 47 51.234 7.140 -2.538 1.00 0.00 H new ATOM 0 HD3 LYS A 47 51.397 8.336 -3.809 1.00 0.00 H new ATOM 0 HE2 LYS A 47 53.222 9.452 -2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 47 52.989 8.422 -1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 54.811 7.656 -2.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 53.564 6.504 -2.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 53.789 7.502 -3.915 1.00 0.00 H new ATOM 466 N TYR A 48 45.912 8.601 -1.611 1.00 0.00 N ATOM 467 CA TYR A 48 44.544 8.385 -2.021 1.00 0.00 C ATOM 468 C TYR A 48 43.654 9.476 -1.444 1.00 0.00 C ATOM 469 O TYR A 48 42.736 9.939 -2.123 1.00 0.00 O ATOM 470 CB TYR A 48 44.125 6.957 -1.597 1.00 0.00 C ATOM 471 CG TYR A 48 42.797 6.535 -2.119 1.00 0.00 C ATOM 472 CD1 TYR A 48 41.692 6.455 -1.271 1.00 0.00 C ATOM 473 CD2 TYR A 48 42.650 6.200 -3.474 1.00 0.00 C ATOM 474 CE1 TYR A 48 40.457 6.049 -1.779 1.00 0.00 C ATOM 475 CE2 TYR A 48 41.410 5.796 -3.978 1.00 0.00 C ATOM 476 CZ TYR A 48 40.310 5.714 -3.125 1.00 0.00 C ATOM 477 OH TYR A 48 39.052 5.304 -3.618 1.00 0.00 O ATOM 0 H TYR A 48 46.263 7.876 -0.985 1.00 0.00 H new ATOM 0 HA TYR A 48 44.438 8.450 -3.104 1.00 0.00 H new ATOM 0 HB2 TYR A 48 44.880 6.251 -1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 48 44.110 6.902 -0.508 1.00 0.00 H new ATOM 0 HD1 TYR A 48 41.792 6.706 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR A 48 43.503 6.255 -4.134 1.00 0.00 H new ATOM 0 HE1 TYR A 48 39.603 5.993 -1.120 1.00 0.00 H new ATOM 0 HE2 TYR A 48 41.305 5.548 -5.024 1.00 0.00 H new ATOM 0 HH TYR A 48 39.124 5.109 -4.576 1.00 0.00 H new ATOM 480 N LYS A 49 43.932 9.924 -0.191 1.00 0.00 N ATOM 481 CA LYS A 49 43.204 10.969 0.495 1.00 0.00 C ATOM 482 C LYS A 49 43.456 12.284 -0.200 1.00 0.00 C ATOM 483 O LYS A 49 42.518 13.052 -0.420 1.00 0.00 O ATOM 484 CB LYS A 49 43.641 11.093 1.975 1.00 0.00 C ATOM 485 CG LYS A 49 42.870 12.120 2.810 1.00 0.00 C ATOM 486 CD LYS A 49 43.329 12.183 4.266 1.00 0.00 C ATOM 487 CE LYS A 49 42.606 13.248 5.092 1.00 0.00 C ATOM 488 NZ LYS A 49 43.207 13.337 6.437 1.00 0.00 N ATOM 0 H LYS A 49 44.696 9.542 0.367 1.00 0.00 H new ATOM 0 HA LYS A 49 42.145 10.714 0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 49 43.539 10.116 2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 49 44.700 11.351 2.002 1.00 0.00 H new ATOM 0 HG2 LYS A 49 42.984 13.105 2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 49 41.808 11.877 2.781 1.00 0.00 H new ATOM 0 HD2 LYS A 49 43.174 11.209 4.729 1.00 0.00 H new ATOM 0 HD3 LYS A 49 44.401 12.381 4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 49 42.670 14.214 4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 49 41.548 13.001 5.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 42.710 14.063 6.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 43.124 12.418 6.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 44.211 13.593 6.352 1.00 0.00 H new ATOM 493 N HIS A 50 44.728 12.527 -0.614 1.00 0.00 N ATOM 494 CA HIS A 50 45.153 13.725 -1.298 1.00 0.00 C ATOM 495 C HIS A 50 44.460 13.813 -2.627 1.00 0.00 C ATOM 496 O HIS A 50 44.099 14.910 -3.052 1.00 0.00 O ATOM 497 CB HIS A 50 46.688 13.790 -1.519 1.00 0.00 C ATOM 498 CG HIS A 50 47.165 15.082 -2.133 1.00 0.00 C ATOM 499 ND1 HIS A 50 47.085 16.321 -1.528 1.00 0.00 N ATOM 500 CD2 HIS A 50 47.722 15.305 -3.354 1.00 0.00 C ATOM 501 CE1 HIS A 50 47.590 17.222 -2.407 1.00 0.00 C ATOM 502 NE2 HIS A 50 47.990 16.653 -3.528 1.00 0.00 N ATOM 0 H HIS A 50 45.487 11.862 -0.466 1.00 0.00 H new ATOM 0 HA HIS A 50 44.884 14.566 -0.659 1.00 0.00 H new ATOM 0 HB2 HIS A 50 47.189 13.648 -0.561 1.00 0.00 H new ATOM 0 HB3 HIS A 50 46.988 12.962 -2.161 1.00 0.00 H new ATOM 0 HD2 HIS A 50 47.927 14.538 -4.086 1.00 0.00 H new ATOM 0 HE1 HIS A 50 47.657 18.282 -2.212 1.00 0.00 H new ATOM 0 HE2 HIS A 50 48.405 17.105 -4.343 1.00 0.00 H new ATOM 504 N HIS A 51 44.224 12.649 -3.281 1.00 0.00 N ATOM 505 CA HIS A 51 43.564 12.567 -4.561 1.00 0.00 C ATOM 506 C HIS A 51 42.129 12.995 -4.471 1.00 0.00 C ATOM 507 O HIS A 51 41.573 13.450 -5.471 1.00 0.00 O ATOM 508 CB HIS A 51 43.586 11.155 -5.177 1.00 0.00 C ATOM 509 CG HIS A 51 44.935 10.719 -5.666 1.00 0.00 C ATOM 510 ND1 HIS A 51 45.287 9.398 -5.816 1.00 0.00 N ATOM 511 CD2 HIS A 51 46.024 11.441 -6.058 1.00 0.00 C ATOM 512 CE1 HIS A 51 46.559 9.383 -6.285 1.00 0.00 C ATOM 513 NE2 HIS A 51 47.049 10.598 -6.447 1.00 0.00 N ATOM 0 H HIS A 51 44.500 11.740 -2.909 1.00 0.00 H new ATOM 0 HA HIS A 51 44.132 13.240 -5.203 1.00 0.00 H new ATOM 0 HB2 HIS A 51 43.233 10.441 -4.433 1.00 0.00 H new ATOM 0 HB3 HIS A 51 42.882 11.123 -6.009 1.00 0.00 H new ATOM 0 HD2 HIS A 51 46.078 12.520 -6.064 1.00 0.00 H new ATOM 0 HE1 HIS A 51 47.109 8.479 -6.502 1.00 0.00 H new ATOM 0 HE2 HIS A 51 47.976 10.857 -6.784 1.00 0.00 H new ATOM 515 N GLY A 52 41.508 12.877 -3.267 1.00 0.00 N ATOM 516 CA GLY A 52 40.144 13.282 -3.055 1.00 0.00 C ATOM 517 C GLY A 52 40.053 14.777 -3.137 1.00 0.00 C ATOM 518 O GLY A 52 39.049 15.300 -3.621 1.00 0.00 O ATOM 0 H GLY A 52 41.961 12.496 -2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 52 39.496 12.825 -3.803 1.00 0.00 H new ATOM 0 HA3 GLY A 52 39.798 12.938 -2.081 1.00 0.00 H new ATOM 520 N THR A 53 41.109 15.488 -2.662 1.00 0.00 N ATOM 521 CA THR A 53 41.133 16.924 -2.706 1.00 0.00 C ATOM 522 C THR A 53 41.506 17.355 -4.110 1.00 0.00 C ATOM 523 O THR A 53 40.766 18.129 -4.722 1.00 0.00 O ATOM 524 CB THR A 53 42.095 17.502 -1.683 1.00 0.00 C ATOM 525 OG1 THR A 53 41.713 17.070 -0.382 1.00 0.00 O ATOM 526 CG2 THR A 53 42.047 19.047 -1.717 1.00 0.00 C ATOM 0 H THR A 53 41.941 15.065 -2.250 1.00 0.00 H new ATOM 0 HA THR A 53 40.145 17.307 -2.451 1.00 0.00 H new ATOM 0 HB THR A 53 43.103 17.162 -1.919 1.00 0.00 H new ATOM 0 HG1 THR A 53 42.333 17.440 0.281 1.00 0.00 H new ATOM 0 HG21 THR A 53 42.741 19.449 -0.979 1.00 0.00 H new ATOM 0 HG22 THR A 53 42.329 19.398 -2.710 1.00 0.00 H new ATOM 0 HG23 THR A 53 41.037 19.385 -1.486 1.00 0.00 H new ATOM 529 N THR A 54 42.632 16.830 -4.661 1.00 0.00 N ATOM 530 CA THR A 54 43.079 17.179 -5.989 1.00 0.00 C ATOM 531 C THR A 54 43.750 15.951 -6.547 1.00 0.00 C ATOM 532 O THR A 54 44.823 15.550 -6.085 1.00 0.00 O ATOM 533 CB THR A 54 44.075 18.331 -6.004 1.00 0.00 C ATOM 534 OG1 THR A 54 43.514 19.473 -5.370 1.00 0.00 O ATOM 535 CG2 THR A 54 44.417 18.706 -7.463 1.00 0.00 C ATOM 0 H THR A 54 43.234 16.160 -4.182 1.00 0.00 H new ATOM 0 HA THR A 54 42.220 17.506 -6.575 1.00 0.00 H new ATOM 0 HB THR A 54 44.974 18.016 -5.473 1.00 0.00 H new ATOM 0 HG1 THR A 54 44.163 20.207 -5.384 1.00 0.00 H new ATOM 0 HG21 THR A 54 45.130 19.531 -7.469 1.00 0.00 H new ATOM 0 HG22 THR A 54 44.855 17.844 -7.967 1.00 0.00 H new ATOM 0 HG23 THR A 54 43.508 19.008 -7.984 1.00 0.00 H new