USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -152:sc= -0.0836 (180deg=-0.435) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -40:sc= 0.289 USER MOD Single : A 8 GLN : amide:sc= -0.0665 K(o=-0.067,f=-0.78) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.171 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0135 K(o=-0.014,f=-1.7) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0275) USER MOD Single : A 23 LYS NZ :NH3+ 152:sc= -0.0586 (180deg=-0.368) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.159 15.064 5.151 1.00 0.00 N ATOM 2 CA LYS A 1 -2.613 14.553 3.905 1.00 0.00 C ATOM 3 C LYS A 1 -2.882 13.050 3.813 1.00 0.00 C ATOM 4 O LYS A 1 -3.617 12.601 2.933 1.00 0.00 O ATOM 5 CB LYS A 1 -1.132 14.921 3.778 1.00 0.00 C ATOM 6 CG LYS A 1 -0.961 16.274 3.085 1.00 0.00 C ATOM 7 CD LYS A 1 0.518 16.577 2.832 1.00 0.00 C ATOM 8 CE LYS A 1 1.052 17.589 3.847 1.00 0.00 C ATOM 9 NZ LYS A 1 0.411 18.908 3.651 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.978 16.086 5.216 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.184 14.892 5.177 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.706 14.580 5.953 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.109 15.019 3.053 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.676 14.955 4.767 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.609 14.150 3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.503 16.273 2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.397 17.060 3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.097 15.656 2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.645 16.968 1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.862 17.233 4.859 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.133 17.684 3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.058 19.659 3.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.192 19.041 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.468 18.952 4.205 1.00 0.00 H new ATOM 19 N SER A 2 -2.275 12.314 4.731 1.00 0.00 N ATOM 20 CA SER A 2 -2.441 10.871 4.764 1.00 0.00 C ATOM 21 C SER A 2 -3.919 10.510 4.598 1.00 0.00 C ATOM 22 O SER A 2 -4.764 10.972 5.364 1.00 0.00 O ATOM 23 CB SER A 2 -1.894 10.283 6.066 1.00 0.00 C ATOM 24 OG SER A 2 -0.479 10.122 6.026 1.00 0.00 O ATOM 0 H SER A 2 -1.667 12.690 5.458 1.00 0.00 H new ATOM 0 HA SER A 2 -1.874 10.443 3.937 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.161 10.934 6.898 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.364 9.317 6.253 1.00 0.00 H new ATOM 0 HG SER A 2 -0.168 9.746 6.876 1.00 0.00 H new ATOM 29 N SER A 3 -4.185 9.688 3.594 1.00 0.00 N ATOM 30 CA SER A 3 -5.547 9.260 3.319 1.00 0.00 C ATOM 31 C SER A 3 -5.942 8.128 4.270 1.00 0.00 C ATOM 32 O SER A 3 -6.807 8.306 5.125 1.00 0.00 O ATOM 33 CB SER A 3 -5.698 8.810 1.864 1.00 0.00 C ATOM 34 OG SER A 3 -7.001 8.299 1.597 1.00 0.00 O ATOM 0 H SER A 3 -3.482 9.307 2.961 1.00 0.00 H new ATOM 0 HA SER A 3 -6.212 10.108 3.480 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.495 9.651 1.201 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.955 8.044 1.642 1.00 0.00 H new ATOM 0 HG SER A 3 -7.058 8.024 0.658 1.00 0.00 H new ATOM 39 N ALA A 4 -5.289 6.990 4.087 1.00 0.00 N ATOM 40 CA ALA A 4 -5.562 5.830 4.917 1.00 0.00 C ATOM 41 C ALA A 4 -4.516 4.748 4.634 1.00 0.00 C ATOM 42 O ALA A 4 -3.788 4.333 5.535 1.00 0.00 O ATOM 43 CB ALA A 4 -6.989 5.341 4.661 1.00 0.00 C ATOM 0 H ALA A 4 -4.572 6.847 3.376 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.492 6.090 5.973 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.193 4.470 5.284 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.695 6.135 4.905 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.097 5.069 3.611 1.00 0.00 H new ATOM 49 N TYR A 5 -4.476 4.324 3.380 1.00 0.00 N ATOM 50 CA TYR A 5 -3.531 3.299 2.967 1.00 0.00 C ATOM 51 C TYR A 5 -3.529 2.128 3.951 1.00 0.00 C ATOM 52 O TYR A 5 -2.612 1.996 4.761 1.00 0.00 O ATOM 53 CB TYR A 5 -2.154 3.965 2.980 1.00 0.00 C ATOM 54 CG TYR A 5 -2.008 5.113 1.979 1.00 0.00 C ATOM 55 CD1 TYR A 5 -1.707 4.843 0.659 1.00 0.00 C ATOM 56 CD2 TYR A 5 -2.178 6.417 2.397 1.00 0.00 C ATOM 57 CE1 TYR A 5 -1.570 5.924 -0.283 1.00 0.00 C ATOM 58 CE2 TYR A 5 -2.040 7.498 1.454 1.00 0.00 C ATOM 59 CZ TYR A 5 -1.744 7.197 0.161 1.00 0.00 C ATOM 60 OH TYR A 5 -1.614 8.218 -0.728 1.00 0.00 O ATOM 0 H TYR A 5 -5.082 4.671 2.636 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.795 2.906 1.985 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.954 4.343 3.983 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.396 3.212 2.767 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.574 3.822 0.333 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.414 6.627 3.430 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.334 5.728 -1.319 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.169 8.524 1.767 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.766 9.071 -0.271 1.00 0.00 H new ATOM 69 N SER A 6 -4.564 1.308 3.849 1.00 0.00 N ATOM 70 CA SER A 6 -4.691 0.152 4.721 1.00 0.00 C ATOM 71 C SER A 6 -5.783 -0.783 4.194 1.00 0.00 C ATOM 72 O SER A 6 -5.615 -2.001 4.196 1.00 0.00 O ATOM 73 CB SER A 6 -5.005 0.577 6.157 1.00 0.00 C ATOM 74 OG SER A 6 -4.159 1.635 6.597 1.00 0.00 O ATOM 0 H SER A 6 -5.322 1.421 3.176 1.00 0.00 H new ATOM 0 HA SER A 6 -3.739 -0.378 4.727 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.046 0.894 6.222 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.891 -0.279 6.822 1.00 0.00 H new ATOM 0 HG SER A 6 -3.248 1.483 6.270 1.00 0.00 H new ATOM 79 N LEU A 7 -6.876 -0.176 3.756 1.00 0.00 N ATOM 80 CA LEU A 7 -7.995 -0.939 3.228 1.00 0.00 C ATOM 81 C LEU A 7 -7.509 -1.812 2.070 1.00 0.00 C ATOM 82 O LEU A 7 -7.260 -1.314 0.973 1.00 0.00 O ATOM 83 CB LEU A 7 -9.148 -0.007 2.852 1.00 0.00 C ATOM 84 CG LEU A 7 -9.385 0.199 1.354 1.00 0.00 C ATOM 85 CD1 LEU A 7 -10.775 0.780 1.094 1.00 0.00 C ATOM 86 CD2 LEU A 7 -8.279 1.059 0.739 1.00 0.00 C ATOM 0 H LEU A 7 -7.011 0.835 3.756 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.392 -1.610 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.064 -0.399 3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.965 0.966 3.308 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.347 -0.774 0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.918 0.917 0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.533 0.096 1.477 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.867 1.742 1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.470 1.191 -0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.261 2.033 1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.316 0.567 0.877 1.00 0.00 H new ATOM 97 N GLN A 8 -7.386 -3.100 2.353 1.00 0.00 N ATOM 98 CA GLN A 8 -6.934 -4.048 1.350 1.00 0.00 C ATOM 99 C GLN A 8 -8.024 -5.084 1.068 1.00 0.00 C ATOM 100 O GLN A 8 -8.486 -5.768 1.980 1.00 0.00 O ATOM 101 CB GLN A 8 -5.632 -4.727 1.783 1.00 0.00 C ATOM 102 CG GLN A 8 -4.421 -4.051 1.136 1.00 0.00 C ATOM 103 CD GLN A 8 -3.122 -4.750 1.544 1.00 0.00 C ATOM 104 OE1 GLN A 8 -3.093 -5.928 1.858 1.00 0.00 O ATOM 105 NE2 GLN A 8 -2.052 -3.960 1.519 1.00 0.00 N ATOM 0 H GLN A 8 -7.592 -3.510 3.264 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.732 -3.502 0.429 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.539 -4.686 2.868 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.657 -5.781 1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.525 -4.072 0.051 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.383 -3.003 1.433 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.147 -2.982 1.246 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.137 -4.333 1.773 1.00 0.00 H new ATOM 112 N MET A 9 -8.404 -5.168 -0.199 1.00 0.00 N ATOM 113 CA MET A 9 -9.431 -6.109 -0.611 1.00 0.00 C ATOM 114 C MET A 9 -9.210 -6.563 -2.056 1.00 0.00 C ATOM 115 O MET A 9 -9.299 -7.752 -2.358 1.00 0.00 O ATOM 116 CB MET A 9 -10.806 -5.450 -0.487 1.00 0.00 C ATOM 117 CG MET A 9 -11.344 -5.568 0.940 1.00 0.00 C ATOM 118 SD MET A 9 -12.989 -6.261 0.918 1.00 0.00 S ATOM 119 CE MET A 9 -12.812 -7.518 2.172 1.00 0.00 C ATOM 0 H MET A 9 -8.019 -4.600 -0.953 1.00 0.00 H new ATOM 0 HA MET A 9 -9.378 -6.984 0.037 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.736 -4.399 -0.767 1.00 0.00 H new ATOM 0 HB3 MET A 9 -11.502 -5.920 -1.182 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.683 -6.198 1.535 1.00 0.00 H new ATOM 0 HG3 MET A 9 -11.361 -4.586 1.413 1.00 0.00 H new ATOM 0 HE1 MET A 9 -13.755 -8.052 2.288 1.00 0.00 H new ATOM 0 HE2 MET A 9 -12.032 -8.220 1.876 1.00 0.00 H new ATOM 0 HE3 MET A 9 -12.541 -7.052 3.119 1.00 0.00 H new ATOM 127 N GLY A 10 -8.928 -5.591 -2.911 1.00 0.00 N ATOM 128 CA GLY A 10 -8.694 -5.874 -4.317 1.00 0.00 C ATOM 129 C GLY A 10 -7.593 -6.923 -4.488 1.00 0.00 C ATOM 130 O GLY A 10 -7.832 -8.115 -4.303 1.00 0.00 O ATOM 0 H GLY A 10 -8.856 -4.606 -2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.615 -6.230 -4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.412 -4.957 -4.834 1.00 0.00 H new ATOM 134 N ALA A 11 -6.410 -6.441 -4.840 1.00 0.00 N ATOM 135 CA ALA A 11 -5.272 -7.322 -5.039 1.00 0.00 C ATOM 136 C ALA A 11 -4.069 -6.496 -5.500 1.00 0.00 C ATOM 137 O ALA A 11 -3.167 -6.214 -4.713 1.00 0.00 O ATOM 138 CB ALA A 11 -5.644 -8.420 -6.037 1.00 0.00 C ATOM 0 H ALA A 11 -6.215 -5.451 -4.992 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.997 -7.812 -4.105 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.790 -9.081 -6.186 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.484 -8.995 -5.649 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.923 -7.967 -6.989 1.00 0.00 H new ATOM 144 N THR A 12 -4.094 -6.134 -6.774 1.00 0.00 N ATOM 145 CA THR A 12 -3.017 -5.347 -7.349 1.00 0.00 C ATOM 146 C THR A 12 -2.526 -4.301 -6.346 1.00 0.00 C ATOM 147 O THR A 12 -1.334 -4.234 -6.048 1.00 0.00 O ATOM 148 CB THR A 12 -3.522 -4.740 -8.659 1.00 0.00 C ATOM 149 OG1 THR A 12 -4.642 -3.951 -8.268 1.00 0.00 O ATOM 150 CG2 THR A 12 -4.117 -5.790 -9.600 1.00 0.00 C ATOM 0 H THR A 12 -4.843 -6.371 -7.424 1.00 0.00 H new ATOM 0 HA THR A 12 -2.150 -5.969 -7.574 1.00 0.00 H new ATOM 0 HB THR A 12 -2.702 -4.226 -9.160 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.030 -3.519 -9.058 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.460 -5.306 -10.515 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.357 -6.532 -9.845 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.959 -6.281 -9.112 1.00 0.00 H new ATOM 158 N ALA A 13 -3.468 -3.511 -5.852 1.00 0.00 N ATOM 159 CA ALA A 13 -3.145 -2.473 -4.889 1.00 0.00 C ATOM 160 C ALA A 13 -2.086 -2.996 -3.916 1.00 0.00 C ATOM 161 O ALA A 13 -1.185 -2.260 -3.520 1.00 0.00 O ATOM 162 CB ALA A 13 -4.421 -2.024 -4.174 1.00 0.00 C ATOM 0 H ALA A 13 -4.455 -3.569 -6.101 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.728 -1.600 -5.392 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.178 -1.245 -3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.129 -1.633 -4.905 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.866 -2.874 -3.656 1.00 0.00 H new ATOM 168 N ILE A 14 -2.230 -4.264 -3.561 1.00 0.00 N ATOM 169 CA ILE A 14 -1.298 -4.896 -2.643 1.00 0.00 C ATOM 170 C ILE A 14 0.126 -4.455 -2.986 1.00 0.00 C ATOM 171 O ILE A 14 0.810 -3.852 -2.160 1.00 0.00 O ATOM 172 CB ILE A 14 -1.489 -6.414 -2.643 1.00 0.00 C ATOM 173 CG1 ILE A 14 -2.890 -6.791 -2.156 1.00 0.00 C ATOM 174 CG2 ILE A 14 -0.394 -7.104 -1.828 1.00 0.00 C ATOM 175 CD1 ILE A 14 -3.244 -8.223 -2.561 1.00 0.00 C ATOM 0 H ILE A 14 -2.979 -4.872 -3.893 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.495 -4.575 -1.620 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.399 -6.769 -3.669 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.941 -6.693 -1.072 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.622 -6.100 -2.573 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.553 -8.182 -1.844 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.580 -6.874 -2.260 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.428 -6.748 -0.798 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.244 -8.466 -2.203 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.216 -8.311 -3.647 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.524 -8.914 -2.122 1.00 0.00 H new ATOM 186 N LYS A 15 0.531 -4.772 -4.208 1.00 0.00 N ATOM 187 CA LYS A 15 1.862 -4.416 -4.669 1.00 0.00 C ATOM 188 C LYS A 15 2.088 -2.919 -4.454 1.00 0.00 C ATOM 189 O LYS A 15 3.181 -2.501 -4.073 1.00 0.00 O ATOM 190 CB LYS A 15 2.063 -4.867 -6.118 1.00 0.00 C ATOM 191 CG LYS A 15 1.458 -6.252 -6.351 1.00 0.00 C ATOM 192 CD LYS A 15 0.088 -6.145 -7.025 1.00 0.00 C ATOM 193 CE LYS A 15 -0.056 -7.183 -8.140 1.00 0.00 C ATOM 194 NZ LYS A 15 -0.364 -8.514 -7.575 1.00 0.00 N ATOM 0 H LYS A 15 -0.039 -5.271 -4.892 1.00 0.00 H new ATOM 0 HA LYS A 15 2.621 -4.939 -4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.602 -4.147 -6.794 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.127 -4.887 -6.352 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.128 -6.846 -6.973 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.360 -6.775 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.698 -6.290 -6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.042 -5.144 -7.436 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.848 -6.881 -8.826 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.866 -7.232 -8.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.458 -9.205 -8.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.405 -8.807 -6.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.256 -8.467 -7.042 1.00 0.00 H new ATOM 204 N GLN A 16 1.039 -2.151 -4.709 1.00 0.00 N ATOM 205 CA GLN A 16 1.110 -0.709 -4.547 1.00 0.00 C ATOM 206 C GLN A 16 1.536 -0.355 -3.121 1.00 0.00 C ATOM 207 O GLN A 16 2.326 0.566 -2.915 1.00 0.00 O ATOM 208 CB GLN A 16 -0.226 -0.051 -4.899 1.00 0.00 C ATOM 209 CG GLN A 16 -0.871 0.578 -3.662 1.00 0.00 C ATOM 210 CD GLN A 16 -2.239 1.172 -3.999 1.00 0.00 C ATOM 211 OE1 GLN A 16 -2.822 0.906 -5.038 1.00 0.00 O ATOM 212 NE2 GLN A 16 -2.718 1.990 -3.067 1.00 0.00 N ATOM 0 H GLN A 16 0.135 -2.500 -5.027 1.00 0.00 H new ATOM 0 HA GLN A 16 1.861 -0.323 -5.236 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.069 0.713 -5.660 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.900 -0.794 -5.327 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.980 -0.175 -2.882 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.220 1.357 -3.265 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.179 2.170 -2.220 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.625 2.438 -3.199 1.00 0.00 H new ATOM 219 N VAL A 17 0.995 -1.105 -2.172 1.00 0.00 N ATOM 220 CA VAL A 17 1.311 -0.882 -0.771 1.00 0.00 C ATOM 221 C VAL A 17 2.823 -0.984 -0.570 1.00 0.00 C ATOM 222 O VAL A 17 3.390 -0.290 0.272 1.00 0.00 O ATOM 223 CB VAL A 17 0.523 -1.860 0.104 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.219 -3.220 0.168 1.00 0.00 C ATOM 225 CG2 VAL A 17 0.306 -1.287 1.507 1.00 0.00 C ATOM 0 H VAL A 17 0.340 -1.867 -2.346 1.00 0.00 H new ATOM 0 HA VAL A 17 1.011 0.121 -0.467 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.456 -2.006 -0.353 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.639 -3.896 0.796 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.298 -3.636 -0.836 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.216 -3.099 0.590 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.256 -2.001 2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.272 -1.098 1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.252 -0.353 1.436 1.00 0.00 H new ATOM 235 N LYS A 18 3.435 -1.856 -1.359 1.00 0.00 N ATOM 236 CA LYS A 18 4.872 -2.058 -1.278 1.00 0.00 C ATOM 237 C LYS A 18 5.589 -0.776 -1.702 1.00 0.00 C ATOM 238 O LYS A 18 6.643 -0.442 -1.165 1.00 0.00 O ATOM 239 CB LYS A 18 5.286 -3.290 -2.086 1.00 0.00 C ATOM 240 CG LYS A 18 6.539 -3.005 -2.916 1.00 0.00 C ATOM 241 CD LYS A 18 6.178 -2.337 -4.243 1.00 0.00 C ATOM 242 CE LYS A 18 6.038 -3.373 -5.360 1.00 0.00 C ATOM 243 NZ LYS A 18 5.612 -2.724 -6.620 1.00 0.00 N ATOM 0 H LYS A 18 2.962 -2.430 -2.057 1.00 0.00 H new ATOM 0 HA LYS A 18 5.170 -2.264 -0.250 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.474 -4.125 -1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.470 -3.589 -2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.214 -2.361 -2.352 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.072 -3.936 -3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.244 -1.786 -4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.947 -1.612 -4.510 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.989 -3.884 -5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.311 -4.132 -5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.522 -3.442 -7.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.694 -2.257 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.320 -2.017 -6.903 1.00 0.00 H new ATOM 253 N LYS A 19 4.986 -0.089 -2.662 1.00 0.00 N ATOM 254 CA LYS A 19 5.553 1.150 -3.165 1.00 0.00 C ATOM 255 C LYS A 19 5.493 2.215 -2.068 1.00 0.00 C ATOM 256 O LYS A 19 6.202 3.219 -2.133 1.00 0.00 O ATOM 257 CB LYS A 19 4.863 1.567 -4.465 1.00 0.00 C ATOM 258 CG LYS A 19 4.553 3.066 -4.466 1.00 0.00 C ATOM 259 CD LYS A 19 3.307 3.369 -3.631 1.00 0.00 C ATOM 260 CE LYS A 19 2.090 3.604 -4.528 1.00 0.00 C ATOM 261 NZ LYS A 19 2.115 4.974 -5.086 1.00 0.00 N ATOM 0 H LYS A 19 4.110 -0.368 -3.104 1.00 0.00 H new ATOM 0 HA LYS A 19 6.604 1.012 -3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.502 1.324 -5.314 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.940 1.001 -4.588 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.405 3.617 -4.068 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.401 3.409 -5.489 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.109 2.539 -2.953 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.484 4.250 -3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.082 2.875 -5.338 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.175 3.455 -3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.282 5.117 -5.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.101 5.665 -4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.980 5.104 -5.649 1.00 0.00 H new ATOM 271 N LEU A 20 4.640 1.961 -1.087 1.00 0.00 N ATOM 272 CA LEU A 20 4.477 2.886 0.022 1.00 0.00 C ATOM 273 C LEU A 20 5.466 2.522 1.133 1.00 0.00 C ATOM 274 O LEU A 20 5.731 3.330 2.021 1.00 0.00 O ATOM 275 CB LEU A 20 3.019 2.919 0.485 1.00 0.00 C ATOM 276 CG LEU A 20 2.724 2.240 1.823 1.00 0.00 C ATOM 277 CD1 LEU A 20 3.335 3.029 2.983 1.00 0.00 C ATOM 278 CD2 LEU A 20 1.221 2.021 2.008 1.00 0.00 C ATOM 0 H LEU A 20 4.054 1.128 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 20 4.709 3.903 -0.294 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.703 3.960 0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.404 2.448 -0.282 1.00 0.00 H new ATOM 0 HG LEU A 20 3.194 1.256 1.818 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.111 2.525 3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.415 3.090 2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.914 4.034 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.039 1.537 2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.708 2.982 1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.844 1.388 1.205 1.00 0.00 H new ATOM 289 N PHE A 21 5.984 1.305 1.045 1.00 0.00 N ATOM 290 CA PHE A 21 6.936 0.825 2.031 1.00 0.00 C ATOM 291 C PHE A 21 8.278 1.546 1.893 1.00 0.00 C ATOM 292 O PHE A 21 9.103 1.510 2.805 1.00 0.00 O ATOM 293 CB PHE A 21 7.143 -0.668 1.763 1.00 0.00 C ATOM 294 CG PHE A 21 6.852 -1.563 2.969 1.00 0.00 C ATOM 295 CD1 PHE A 21 5.569 -1.884 3.284 1.00 0.00 C ATOM 296 CD2 PHE A 21 7.878 -2.037 3.725 1.00 0.00 C ATOM 297 CE1 PHE A 21 5.299 -2.715 4.403 1.00 0.00 C ATOM 298 CE2 PHE A 21 7.608 -2.868 4.845 1.00 0.00 C ATOM 299 CZ PHE A 21 6.324 -3.190 5.160 1.00 0.00 C ATOM 0 H PHE A 21 5.762 0.638 0.306 1.00 0.00 H new ATOM 0 HA PHE A 21 6.556 1.009 3.036 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.501 -0.971 0.936 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.172 -0.830 1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.755 -1.507 2.683 1.00 0.00 H new ATOM 0 HD2 PHE A 21 8.897 -1.782 3.474 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.280 -2.970 4.653 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.422 -3.244 5.447 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.119 -3.823 6.011 1.00 0.00 H new ATOM 308 N LYS A 22 8.456 2.185 0.746 1.00 0.00 N ATOM 309 CA LYS A 22 9.684 2.914 0.477 1.00 0.00 C ATOM 310 C LYS A 22 10.060 3.742 1.708 1.00 0.00 C ATOM 311 O LYS A 22 11.230 3.813 2.079 1.00 0.00 O ATOM 312 CB LYS A 22 9.546 3.742 -0.802 1.00 0.00 C ATOM 313 CG LYS A 22 8.942 5.115 -0.504 1.00 0.00 C ATOM 314 CD LYS A 22 7.430 5.015 -0.291 1.00 0.00 C ATOM 315 CE LYS A 22 6.930 6.132 0.627 1.00 0.00 C ATOM 316 NZ LYS A 22 5.679 6.717 0.096 1.00 0.00 N ATOM 0 H LYS A 22 7.770 2.213 -0.008 1.00 0.00 H new ATOM 0 HA LYS A 22 10.506 2.222 0.294 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.524 3.864 -1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.917 3.211 -1.517 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.411 5.537 0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.152 5.796 -1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.919 5.074 -1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.184 4.046 0.142 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.758 5.738 1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.692 6.907 0.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.408 7.539 0.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.827 7.019 -0.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.921 6.005 0.129 1.00 0.00 H new ATOM 326 N LYS A 23 9.045 4.347 2.308 1.00 0.00 N ATOM 327 CA LYS A 23 9.254 5.167 3.489 1.00 0.00 C ATOM 328 C LYS A 23 9.339 4.265 4.721 1.00 0.00 C ATOM 329 O LYS A 23 10.252 4.404 5.534 1.00 0.00 O ATOM 330 CB LYS A 23 8.175 6.247 3.589 1.00 0.00 C ATOM 331 CG LYS A 23 6.813 5.633 3.916 1.00 0.00 C ATOM 332 CD LYS A 23 5.679 6.606 3.587 1.00 0.00 C ATOM 333 CE LYS A 23 4.745 6.784 4.786 1.00 0.00 C ATOM 334 NZ LYS A 23 5.469 7.404 5.919 1.00 0.00 N ATOM 0 H LYS A 23 8.075 4.285 1.998 1.00 0.00 H new ATOM 0 HA LYS A 23 10.201 5.702 3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.447 6.968 4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.115 6.794 2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.681 4.711 3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.774 5.368 4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.095 7.571 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.113 6.235 2.732 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.896 7.407 4.504 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.344 5.817 5.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.799 7.939 6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.917 6.661 6.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.200 8.048 5.554 1.00 0.00 H new ATOM 344 N TRP A 24 8.374 3.363 4.822 1.00 0.00 N ATOM 345 CA TRP A 24 8.328 2.439 5.943 1.00 0.00 C ATOM 346 C TRP A 24 9.677 1.722 6.020 1.00 0.00 C ATOM 347 O TRP A 24 10.398 1.639 5.027 1.00 0.00 O ATOM 348 CB TRP A 24 7.146 1.476 5.810 1.00 0.00 C ATOM 349 CG TRP A 24 5.778 2.150 5.933 1.00 0.00 C ATOM 350 CD1 TRP A 24 5.511 3.425 6.251 1.00 0.00 C ATOM 351 CD2 TRP A 24 4.492 1.530 5.723 1.00 0.00 C ATOM 352 NE1 TRP A 24 4.153 3.669 6.261 1.00 0.00 N ATOM 353 CE2 TRP A 24 3.514 2.481 5.929 1.00 0.00 C ATOM 354 CE3 TRP A 24 4.166 0.208 5.369 1.00 0.00 C ATOM 355 CZ2 TRP A 24 2.145 2.212 5.807 1.00 0.00 C ATOM 356 CZ3 TRP A 24 2.794 -0.044 5.251 1.00 0.00 C ATOM 357 CH2 TRP A 24 1.796 0.903 5.456 1.00 0.00 C ATOM 0 H TRP A 24 7.618 3.252 4.146 1.00 0.00 H new ATOM 0 HA TRP A 24 8.164 2.974 6.878 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.207 0.974 4.845 1.00 0.00 H new ATOM 0 HB3 TRP A 24 7.230 0.705 6.576 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.264 4.167 6.471 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.701 4.558 6.473 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.915 -0.552 5.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.398 2.974 5.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 2.489 -1.044 4.982 1.00 0.00 H new ATOM 0 HH2 TRP A 24 0.757 0.629 5.345 1.00 0.00 H new ATOM 367 N GLY A 25 9.978 1.221 7.209 1.00 0.00 N ATOM 368 CA GLY A 25 11.228 0.513 7.429 1.00 0.00 C ATOM 369 C GLY A 25 11.372 0.098 8.895 1.00 0.00 C ATOM 370 O GLY A 25 11.774 0.902 9.734 1.00 0.00 O ATOM 0 H GLY A 25 9.378 1.291 8.031 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.267 -0.370 6.792 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.066 1.149 7.143 1.00 0.00 H new ATOM 374 N TRP A 26 11.036 -1.156 9.158 1.00 0.00 N ATOM 375 CA TRP A 26 11.123 -1.688 10.507 1.00 0.00 C ATOM 376 C TRP A 26 12.469 -1.263 11.096 1.00 0.00 C ATOM 377 O TRP A 26 13.522 -1.605 10.559 1.00 0.00 O ATOM 378 CB TRP A 26 10.919 -3.204 10.513 1.00 0.00 C ATOM 379 CG TRP A 26 9.467 -3.638 10.303 1.00 0.00 C ATOM 380 CD1 TRP A 26 8.352 -3.001 10.688 1.00 0.00 C ATOM 381 CD2 TRP A 26 9.015 -4.837 9.640 1.00 0.00 C ATOM 382 NE1 TRP A 26 7.220 -3.700 10.322 1.00 0.00 N ATOM 383 CE2 TRP A 26 7.636 -4.851 9.664 1.00 0.00 C ATOM 384 CE3 TRP A 26 9.748 -5.875 9.038 1.00 0.00 C ATOM 385 CZ2 TRP A 26 6.870 -5.880 9.103 1.00 0.00 C ATOM 386 CZ3 TRP A 26 8.968 -6.896 8.482 1.00 0.00 C ATOM 387 CH2 TRP A 26 7.578 -6.924 8.498 1.00 0.00 C ATOM 0 H TRP A 26 10.703 -1.820 8.459 1.00 0.00 H new ATOM 0 HA TRP A 26 10.326 -1.286 11.133 1.00 0.00 H new ATOM 0 HB2 TRP A 26 11.536 -3.646 9.731 1.00 0.00 H new ATOM 0 HB3 TRP A 26 11.273 -3.604 11.463 1.00 0.00 H new ATOM 0 HD1 TRP A 26 8.341 -2.060 11.218 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.255 -3.423 10.502 1.00 0.00 H new ATOM 0 HE3 TRP A 26 10.828 -5.884 9.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.791 -5.868 9.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 9.482 -7.719 8.008 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.047 -7.748 8.045 1.00 0.00 H new TER 397 TRP A 26