USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 NoAdj-H: A 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -172:sc= -0.0286 (180deg=-0.143) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0138) USER MOD Single : A 14 SER OG : rot 180:sc= 0.105 USER MOD Single : A 17 SER OG : rot 71:sc= 1.04 USER MOD Single : A 20 GLN : amide:sc= 0.634 K(o=0.63,f=-0.015) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.418 -3.550 2.418 1.00 0.00 C HETATM 2 O ACE A 0 10.463 -3.353 1.806 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.244 -4.826 3.236 1.00 0.00 C HETATM 0 H1 ACE A 0 9.071 -4.568 4.281 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.391 -5.389 2.856 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.145 -5.435 3.157 1.00 0.00 H new ATOM 7 N TYR A 1 8.420 -2.665 2.388 1.00 0.00 N ATOM 8 CA TYR A 1 7.139 -2.788 3.070 1.00 0.00 C ATOM 9 C TYR A 1 6.179 -3.636 2.234 1.00 0.00 C ATOM 10 O TYR A 1 6.467 -3.965 1.081 1.00 0.00 O ATOM 11 CB TYR A 1 6.536 -1.391 3.287 1.00 0.00 C ATOM 12 CG TYR A 1 7.473 -0.383 3.926 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.985 -0.620 5.214 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.854 0.776 3.223 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.893 0.286 5.789 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.754 1.685 3.804 1.00 0.00 C ATOM 17 CZ TYR A 1 9.286 1.431 5.079 1.00 0.00 C ATOM 18 OH TYR A 1 10.177 2.300 5.634 1.00 0.00 O ATOM 0 H TYR A 1 8.492 -1.797 1.857 1.00 0.00 H new ATOM 0 HA TYR A 1 7.294 -3.272 4.034 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.207 -1.000 2.324 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.648 -1.487 3.912 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.680 -1.499 5.762 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.455 0.966 2.238 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.288 0.101 6.777 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.037 2.580 3.270 1.00 0.00 H new ATOM 0 HH TYR A 1 10.344 3.039 5.012 1.00 0.00 H new ATOM 28 N LYS A 2 5.030 -3.965 2.829 1.00 0.00 N ATOM 29 CA LYS A 2 3.946 -4.721 2.226 1.00 0.00 C ATOM 30 C LYS A 2 2.643 -4.075 2.686 1.00 0.00 C ATOM 31 O LYS A 2 2.604 -3.432 3.733 1.00 0.00 O ATOM 32 CB LYS A 2 4.012 -6.206 2.612 1.00 0.00 C ATOM 33 CG LYS A 2 5.171 -6.902 1.888 1.00 0.00 C ATOM 34 CD LYS A 2 5.107 -8.431 2.009 1.00 0.00 C ATOM 35 CE LYS A 2 5.250 -8.952 3.445 1.00 0.00 C ATOM 36 NZ LYS A 2 6.482 -8.459 4.088 1.00 0.00 N ATOM 0 H LYS A 2 4.827 -3.695 3.791 1.00 0.00 H new ATOM 0 HA LYS A 2 4.019 -4.695 1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.140 -6.301 3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.072 -6.695 2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.156 -6.623 0.834 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.117 -6.548 2.298 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.158 -8.778 1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.896 -8.867 1.396 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.385 -8.642 4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.256 -10.042 3.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.612 -8.937 5.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.298 -8.658 3.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.407 -7.433 4.242 1.00 0.00 H new ATOM 50 N CYS A 3 1.588 -4.232 1.888 1.00 0.00 N ATOM 51 CA CYS A 3 0.278 -3.638 2.127 1.00 0.00 C ATOM 52 C CYS A 3 -0.603 -4.423 3.098 1.00 0.00 C ATOM 53 O CYS A 3 -1.398 -3.826 3.820 1.00 0.00 O ATOM 54 CB CYS A 3 -0.396 -3.454 0.771 1.00 0.00 C ATOM 55 SG CYS A 3 -2.153 -3.119 0.849 1.00 0.00 S ATOM 0 H CYS A 3 1.624 -4.791 1.036 1.00 0.00 H new ATOM 0 HA CYS A 3 0.422 -2.680 2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.094 -2.634 0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.237 -4.354 0.176 1.00 0.00 H new ATOM 60 N GLY A 4 -0.510 -5.752 3.131 1.00 0.00 N ATOM 61 CA GLY A 4 -1.313 -6.561 4.044 1.00 0.00 C ATOM 62 C GLY A 4 -2.661 -6.884 3.405 1.00 0.00 C ATOM 63 O GLY A 4 -3.058 -8.044 3.357 1.00 0.00 O ATOM 0 H GLY A 4 0.116 -6.292 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.785 -7.484 4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.464 -6.025 4.981 1.00 0.00 H new ATOM 67 N LEU A 5 -3.351 -5.869 2.872 1.00 0.00 N ATOM 68 CA LEU A 5 -4.620 -6.061 2.167 1.00 0.00 C ATOM 69 C LEU A 5 -4.371 -6.661 0.766 1.00 0.00 C ATOM 70 O LEU A 5 -5.308 -6.886 0.005 1.00 0.00 O ATOM 71 CB LEU A 5 -5.384 -4.731 2.072 1.00 0.00 C ATOM 72 CG LEU A 5 -5.616 -4.034 3.426 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.323 -2.696 3.193 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.461 -4.892 4.375 1.00 0.00 C ATOM 0 H LEU A 5 -3.046 -4.897 2.918 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.233 -6.764 2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.833 -4.055 1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.350 -4.913 1.600 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.643 -3.878 3.891 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.489 -2.200 4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.703 -2.062 2.559 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.282 -2.871 2.705 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.600 -4.363 5.318 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.433 -5.087 3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.952 -5.837 4.562 1.00 0.00 H new ATOM 86 N CYS A 6 -3.101 -6.926 0.447 1.00 0.00 N ATOM 87 CA CYS A 6 -2.506 -7.523 -0.720 1.00 0.00 C ATOM 88 C CYS A 6 -1.019 -7.508 -0.353 1.00 0.00 C ATOM 89 O CYS A 6 -0.587 -6.689 0.463 1.00 0.00 O ATOM 90 CB CYS A 6 -2.789 -6.754 -2.014 1.00 0.00 C ATOM 91 SG CYS A 6 -1.838 -5.237 -2.226 1.00 0.00 S ATOM 0 H CYS A 6 -2.369 -6.683 1.115 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.904 -8.514 -0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.589 -7.411 -2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.850 -6.507 -2.047 1.00 0.00 H new ATOM 96 N GLU A 7 -0.239 -8.421 -0.905 1.00 0.00 N ATOM 97 CA GLU A 7 1.188 -8.534 -0.616 1.00 0.00 C ATOM 98 C GLU A 7 2.079 -7.965 -1.713 1.00 0.00 C ATOM 99 O GLU A 7 3.135 -8.515 -2.016 1.00 0.00 O ATOM 100 CB GLU A 7 1.541 -9.978 -0.239 1.00 0.00 C ATOM 101 CG GLU A 7 0.768 -10.416 1.013 1.00 0.00 C ATOM 102 CD GLU A 7 1.306 -11.733 1.565 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.354 -11.671 2.244 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.667 -12.771 1.287 1.00 0.00 O ATOM 0 H GLU A 7 -0.577 -9.113 -1.573 1.00 0.00 H new ATOM 0 HA GLU A 7 1.396 -7.903 0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.306 -10.644 -1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.613 -10.060 -0.058 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.841 -9.642 1.777 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.289 -10.526 0.770 1.00 0.00 H new ATOM 111 N ARG A 8 1.676 -6.828 -2.277 1.00 0.00 N ATOM 112 CA ARG A 8 2.512 -6.114 -3.218 1.00 0.00 C ATOM 113 C ARG A 8 3.613 -5.510 -2.333 1.00 0.00 C ATOM 114 O ARG A 8 3.330 -5.099 -1.206 1.00 0.00 O ATOM 115 CB ARG A 8 1.684 -5.040 -3.935 1.00 0.00 C ATOM 116 CG ARG A 8 0.646 -5.625 -4.902 1.00 0.00 C ATOM 117 CD ARG A 8 -0.210 -4.494 -5.485 1.00 0.00 C ATOM 118 NE ARG A 8 -1.174 -4.998 -6.477 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.490 -5.199 -6.301 1.00 0.00 C ATOM 120 NH1 ARG A 8 -3.085 -5.010 -5.122 1.00 0.00 N ATOM 121 NH2 ARG A 8 -3.229 -5.599 -7.336 1.00 0.00 N ATOM 0 H ARG A 8 0.774 -6.388 -2.094 1.00 0.00 H new ATOM 0 HA ARG A 8 2.929 -6.738 -4.008 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.174 -4.427 -3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.355 -4.381 -4.487 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.147 -6.166 -5.705 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.012 -6.342 -4.381 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.745 -3.991 -4.680 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.437 -3.751 -5.951 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.801 -5.219 -7.400 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.538 -4.703 -4.318 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.087 -5.172 -5.025 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.793 -5.748 -8.246 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.230 -5.756 -7.218 1.00 0.00 H new ATOM 135 N SER A 9 4.854 -5.480 -2.814 1.00 0.00 N ATOM 136 CA SER A 9 5.989 -4.952 -2.058 1.00 0.00 C ATOM 137 C SER A 9 6.242 -3.495 -2.443 1.00 0.00 C ATOM 138 O SER A 9 6.095 -3.148 -3.615 1.00 0.00 O ATOM 139 CB SER A 9 7.232 -5.819 -2.275 1.00 0.00 C ATOM 140 OG SER A 9 8.258 -5.426 -1.384 1.00 0.00 O ATOM 0 H SER A 9 5.102 -5.822 -3.742 1.00 0.00 H new ATOM 0 HA SER A 9 5.754 -4.982 -0.994 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.985 -6.869 -2.118 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.577 -5.723 -3.305 1.00 0.00 H new ATOM 0 HG SER A 9 9.049 -5.987 -1.528 1.00 0.00 H new ATOM 146 N PHE A 10 6.612 -2.648 -1.471 1.00 0.00 N ATOM 147 CA PHE A 10 6.838 -1.225 -1.701 1.00 0.00 C ATOM 148 C PHE A 10 8.003 -0.697 -0.884 1.00 0.00 C ATOM 149 O PHE A 10 8.072 -0.927 0.319 1.00 0.00 O ATOM 150 CB PHE A 10 5.599 -0.425 -1.302 1.00 0.00 C ATOM 151 CG PHE A 10 4.341 -0.894 -1.986 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.636 -1.995 -1.471 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.903 -0.257 -3.155 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.415 -2.379 -2.047 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.690 -0.650 -3.747 1.00 0.00 C ATOM 156 CZ PHE A 10 1.945 -1.708 -3.192 1.00 0.00 C ATOM 0 H PHE A 10 6.761 -2.937 -0.504 1.00 0.00 H new ATOM 0 HA PHE A 10 7.058 -1.110 -2.762 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.464 -0.492 -0.222 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.762 0.626 -1.538 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.034 -2.546 -0.632 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.494 0.531 -3.598 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.840 -3.184 -1.615 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.329 -0.140 -4.628 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.011 -2.005 -3.646 1.00 0.00 H new ATOM 166 N VAL A 11 8.899 0.041 -1.536 1.00 0.00 N ATOM 167 CA VAL A 11 10.047 0.638 -0.865 1.00 0.00 C ATOM 168 C VAL A 11 9.645 1.973 -0.231 1.00 0.00 C ATOM 169 O VAL A 11 10.030 2.274 0.896 1.00 0.00 O ATOM 170 CB VAL A 11 11.252 0.753 -1.818 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.694 -0.643 -2.280 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.002 1.638 -3.046 1.00 0.00 C ATOM 0 H VAL A 11 8.849 0.240 -2.535 1.00 0.00 H new ATOM 0 HA VAL A 11 10.373 -0.015 -0.056 1.00 0.00 H new ATOM 0 HB VAL A 11 12.038 1.240 -1.241 1.00 0.00 H new ATOM 0 HG11 VAL A 11 12.546 -0.551 -2.953 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.979 -1.240 -1.414 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.871 -1.131 -2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.900 1.665 -3.664 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.174 1.230 -3.626 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.754 2.649 -2.722 1.00 0.00 H new ATOM 182 N GLU A 12 8.867 2.783 -0.956 1.00 0.00 N ATOM 183 CA GLU A 12 8.407 4.079 -0.537 1.00 0.00 C ATOM 184 C GLU A 12 7.087 3.960 0.233 1.00 0.00 C ATOM 185 O GLU A 12 6.059 3.583 -0.336 1.00 0.00 O ATOM 186 CB GLU A 12 8.257 4.906 -1.819 1.00 0.00 C ATOM 187 CG GLU A 12 8.076 6.370 -1.458 1.00 0.00 C ATOM 188 CD GLU A 12 7.850 7.234 -2.694 1.00 0.00 C ATOM 189 OE1 GLU A 12 8.864 7.667 -3.281 1.00 0.00 O ATOM 190 OE2 GLU A 12 6.661 7.434 -3.026 1.00 0.00 O ATOM 0 H GLU A 12 8.536 2.528 -1.887 1.00 0.00 H new ATOM 0 HA GLU A 12 9.106 4.560 0.147 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.137 4.782 -2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.401 4.553 -2.394 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.228 6.475 -0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.957 6.724 -0.923 1.00 0.00 H new ATOM 197 N LYS A 13 7.106 4.303 1.526 1.00 0.00 N ATOM 198 CA LYS A 13 5.910 4.272 2.359 1.00 0.00 C ATOM 199 C LYS A 13 4.815 5.159 1.758 1.00 0.00 C ATOM 200 O LYS A 13 3.638 4.813 1.803 1.00 0.00 O ATOM 201 CB LYS A 13 6.249 4.623 3.818 1.00 0.00 C ATOM 202 CG LYS A 13 6.667 6.081 4.071 1.00 0.00 C ATOM 203 CD LYS A 13 5.476 6.949 4.512 1.00 0.00 C ATOM 204 CE LYS A 13 5.849 8.434 4.573 1.00 0.00 C ATOM 205 NZ LYS A 13 6.897 8.698 5.574 1.00 0.00 N ATOM 0 H LYS A 13 7.947 4.607 2.017 1.00 0.00 H new ATOM 0 HA LYS A 13 5.511 3.258 2.378 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.380 4.400 4.438 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.055 3.970 4.152 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.441 6.109 4.838 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.103 6.497 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.648 6.810 3.817 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.129 6.620 5.492 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.193 8.762 3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.962 9.021 4.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.096 9.718 5.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.573 8.378 6.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.763 8.185 5.313 1.00 0.00 H new ATOM 219 N SER A 14 5.188 6.309 1.190 1.00 0.00 N ATOM 220 CA SER A 14 4.268 7.238 0.561 1.00 0.00 C ATOM 221 C SER A 14 3.500 6.546 -0.570 1.00 0.00 C ATOM 222 O SER A 14 2.273 6.631 -0.633 1.00 0.00 O ATOM 223 CB SER A 14 5.065 8.453 0.064 1.00 0.00 C ATOM 224 OG SER A 14 6.212 8.630 0.883 1.00 0.00 O ATOM 0 H SER A 14 6.159 6.619 1.158 1.00 0.00 H new ATOM 0 HA SER A 14 3.523 7.582 1.279 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.364 8.306 -0.974 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.442 9.347 0.093 1.00 0.00 H new ATOM 0 HG SER A 14 6.723 9.404 0.567 1.00 0.00 H new ATOM 230 N ALA A 15 4.221 5.843 -1.453 1.00 0.00 N ATOM 231 CA ALA A 15 3.603 5.118 -2.555 1.00 0.00 C ATOM 232 C ALA A 15 2.602 4.122 -1.987 1.00 0.00 C ATOM 233 O ALA A 15 1.478 4.026 -2.467 1.00 0.00 O ATOM 234 CB ALA A 15 4.647 4.386 -3.402 1.00 0.00 C ATOM 0 H ALA A 15 5.237 5.765 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 15 3.098 5.833 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.150 3.856 -4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.350 5.108 -3.817 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.185 3.672 -2.779 1.00 0.00 H new ATOM 240 N LEU A 16 2.994 3.376 -0.953 1.00 0.00 N ATOM 241 CA LEU A 16 2.102 2.428 -0.345 1.00 0.00 C ATOM 242 C LEU A 16 0.864 3.116 0.247 1.00 0.00 C ATOM 243 O LEU A 16 -0.260 2.639 0.067 1.00 0.00 O ATOM 244 CB LEU A 16 2.871 1.666 0.713 1.00 0.00 C ATOM 245 CG LEU A 16 1.908 0.619 1.259 1.00 0.00 C ATOM 246 CD1 LEU A 16 2.297 -0.759 0.832 1.00 0.00 C ATOM 247 CD2 LEU A 16 1.842 0.721 2.744 1.00 0.00 C ATOM 0 H LEU A 16 3.922 3.420 -0.531 1.00 0.00 H new ATOM 0 HA LEU A 16 1.733 1.736 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.758 1.196 0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.212 2.333 1.505 1.00 0.00 H new ATOM 0 HG LEU A 16 0.918 0.814 0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.588 -1.480 1.240 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.290 -0.818 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.297 -0.985 1.201 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.152 -0.030 3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.833 0.553 3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.492 1.714 3.025 1.00 0.00 H new ATOM 259 N SER A 17 1.059 4.233 0.951 1.00 0.00 N ATOM 260 CA SER A 17 -0.037 4.993 1.537 1.00 0.00 C ATOM 261 C SER A 17 -1.032 5.305 0.421 1.00 0.00 C ATOM 262 O SER A 17 -2.234 5.085 0.558 1.00 0.00 O ATOM 263 CB SER A 17 0.491 6.267 2.207 1.00 0.00 C ATOM 264 OG SER A 17 1.490 5.949 3.158 1.00 0.00 O ATOM 0 H SER A 17 1.981 4.632 1.128 1.00 0.00 H new ATOM 0 HA SER A 17 -0.536 4.418 2.317 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.900 6.939 1.453 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.329 6.795 2.694 1.00 0.00 H new ATOM 0 HG SER A 17 2.300 5.649 2.694 1.00 0.00 H new ATOM 270 N ARG A 18 -0.506 5.784 -0.708 1.00 0.00 N ATOM 271 CA ARG A 18 -1.302 6.065 -1.887 1.00 0.00 C ATOM 272 C ARG A 18 -1.892 4.767 -2.459 1.00 0.00 C ATOM 273 O ARG A 18 -2.991 4.793 -3.013 1.00 0.00 O ATOM 274 CB ARG A 18 -0.426 6.796 -2.913 1.00 0.00 C ATOM 275 CG ARG A 18 -1.206 7.232 -4.160 1.00 0.00 C ATOM 276 CD ARG A 18 -0.302 8.025 -5.110 1.00 0.00 C ATOM 277 NE ARG A 18 0.823 7.208 -5.591 1.00 0.00 N ATOM 278 CZ ARG A 18 1.844 7.670 -6.324 1.00 0.00 C ATOM 279 NH1 ARG A 18 1.883 8.948 -6.699 1.00 0.00 N ATOM 280 NH2 ARG A 18 2.831 6.846 -6.680 1.00 0.00 N ATOM 0 H ARG A 18 0.487 5.986 -0.823 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.143 6.708 -1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.019 7.673 -2.444 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.394 6.144 -3.213 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.602 6.356 -4.673 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.060 7.843 -3.867 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.886 8.378 -5.960 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.081 8.908 -4.598 1.00 0.00 H new ATOM 0 HE ARG A 18 0.825 6.217 -5.348 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.132 9.582 -6.428 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.664 9.292 -7.257 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.806 5.867 -6.394 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.610 7.195 -7.238 1.00 0.00 H new ATOM 294 N HIS A 19 -1.200 3.623 -2.335 1.00 0.00 N ATOM 295 CA HIS A 19 -1.695 2.386 -2.921 1.00 0.00 C ATOM 296 C HIS A 19 -2.959 1.929 -2.196 1.00 0.00 C ATOM 297 O HIS A 19 -3.811 1.288 -2.811 1.00 0.00 O ATOM 298 CB HIS A 19 -0.578 1.338 -2.966 1.00 0.00 C ATOM 299 CG HIS A 19 -1.091 -0.058 -3.128 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.806 -0.546 -4.200 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.279 -0.911 -2.078 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.415 -1.671 -3.791 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.133 -1.917 -2.504 1.00 0.00 N ATOM 0 H HIS A 19 -0.312 3.538 -1.841 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.990 2.549 -3.958 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.096 1.569 -3.791 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.007 1.400 -2.049 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.862 -0.131 -5.130 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.842 -0.819 -1.095 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.044 -2.291 -4.412 1.00 0.00 H new ATOM 311 N GLN A 20 -3.116 2.269 -0.911 1.00 0.00 N ATOM 312 CA GLN A 20 -4.320 1.895 -0.191 1.00 0.00 C ATOM 313 C GLN A 20 -5.585 2.308 -0.934 1.00 0.00 C ATOM 314 O GLN A 20 -6.606 1.668 -0.730 1.00 0.00 O ATOM 315 CB GLN A 20 -4.338 2.453 1.230 1.00 0.00 C ATOM 316 CG GLN A 20 -3.076 2.072 1.998 1.00 0.00 C ATOM 317 CD GLN A 20 -2.722 0.600 1.889 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.401 -0.258 2.443 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.655 0.307 1.158 1.00 0.00 N ATOM 0 H GLN A 20 -2.433 2.793 -0.364 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.305 0.807 -0.127 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.429 3.539 1.194 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.214 2.077 1.758 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.241 2.667 1.627 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.208 2.329 3.049 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.120 1.054 0.715 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.370 -0.665 1.039 1.00 0.00 H new ATOM 328 N ARG A 21 -5.525 3.336 -1.788 1.00 0.00 N ATOM 329 CA ARG A 21 -6.649 3.803 -2.587 1.00 0.00 C ATOM 330 C ARG A 21 -7.454 2.653 -3.214 1.00 0.00 C ATOM 331 O ARG A 21 -8.669 2.776 -3.337 1.00 0.00 O ATOM 332 CB ARG A 21 -6.125 4.774 -3.654 1.00 0.00 C ATOM 333 CG ARG A 21 -7.255 5.408 -4.476 1.00 0.00 C ATOM 334 CD ARG A 21 -6.721 6.542 -5.361 1.00 0.00 C ATOM 335 NE ARG A 21 -5.626 6.091 -6.233 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.768 5.403 -7.374 1.00 0.00 C ATOM 337 NH1 ARG A 21 -6.978 5.050 -7.812 1.00 0.00 N ATOM 338 NH2 ARG A 21 -4.687 5.066 -8.078 1.00 0.00 N ATOM 0 H ARG A 21 -4.672 3.874 -1.942 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.348 4.320 -1.930 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.545 5.561 -3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.447 4.243 -4.323 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.728 4.648 -5.098 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.023 5.795 -3.807 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.532 6.937 -5.973 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.370 7.359 -4.731 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.675 6.322 -5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.808 5.304 -7.277 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.073 4.526 -8.682 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.760 5.332 -7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.787 4.542 -8.947 1.00 0.00 H new ATOM 352 N VAL A 22 -6.811 1.544 -3.611 1.00 0.00 N ATOM 353 CA VAL A 22 -7.550 0.438 -4.220 1.00 0.00 C ATOM 354 C VAL A 22 -8.507 -0.249 -3.227 1.00 0.00 C ATOM 355 O VAL A 22 -9.534 -0.781 -3.641 1.00 0.00 O ATOM 356 CB VAL A 22 -6.622 -0.594 -4.899 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.407 0.005 -5.601 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.064 -1.631 -3.932 1.00 0.00 C ATOM 0 H VAL A 22 -5.806 1.394 -3.523 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.160 0.889 -5.003 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.291 -1.047 -5.630 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.815 -0.793 -6.048 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.739 0.691 -6.381 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.798 0.546 -4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.421 -2.325 -4.474 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.485 -1.130 -3.156 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.886 -2.181 -3.474 1.00 0.00 H new ATOM 368 N HIS A 23 -8.164 -0.262 -1.933 1.00 0.00 N ATOM 369 CA HIS A 23 -8.931 -0.920 -0.875 1.00 0.00 C ATOM 370 C HIS A 23 -9.666 0.111 -0.017 1.00 0.00 C ATOM 371 O HIS A 23 -10.880 0.070 0.154 1.00 0.00 O ATOM 372 CB HIS A 23 -7.989 -1.730 0.042 1.00 0.00 C ATOM 373 CG HIS A 23 -6.846 -2.437 -0.637 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.949 -3.567 -1.415 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.515 -2.121 -0.516 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.705 -3.918 -1.779 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.801 -3.102 -1.223 1.00 0.00 N ATOM 0 H HIS A 23 -7.322 0.198 -1.587 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.653 -1.582 -1.352 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.577 -1.055 0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.584 -2.473 0.574 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.811 -4.049 -1.669 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.098 -1.281 0.019 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.466 -4.745 -2.431 1.00 0.00 H new ATOM 385 N LYS A 24 -8.863 1.018 0.536 1.00 0.00 N ATOM 386 CA LYS A 24 -9.177 2.104 1.438 1.00 0.00 C ATOM 387 C LYS A 24 -10.164 1.684 2.532 1.00 0.00 C ATOM 388 O LYS A 24 -11.129 2.386 2.827 1.00 0.00 O ATOM 389 CB LYS A 24 -9.599 3.348 0.637 1.00 0.00 C ATOM 390 CG LYS A 24 -9.328 4.665 1.383 1.00 0.00 C ATOM 391 CD LYS A 24 -7.829 5.005 1.417 1.00 0.00 C ATOM 392 CE LYS A 24 -7.584 6.354 2.096 1.00 0.00 C ATOM 393 NZ LYS A 24 -6.146 6.674 2.127 1.00 0.00 N ATOM 0 H LYS A 24 -7.863 0.999 0.333 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.278 2.381 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.066 3.359 -0.314 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.662 3.280 0.405 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.873 5.475 0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.707 4.590 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.288 4.223 1.950 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.436 5.029 0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.123 7.137 1.563 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.977 6.331 3.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.005 7.593 2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.638 5.937 2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.779 6.718 1.155 1.00 0.00 H new ATOM 407 N ASN A 25 -9.905 0.526 3.148 1.00 0.00 N ATOM 408 CA ASN A 25 -10.743 0.006 4.218 1.00 0.00 C ATOM 409 C ASN A 25 -10.691 0.950 5.422 1.00 0.00 C ATOM 410 O ASN A 25 -9.625 1.446 5.775 1.00 0.00 O ATOM 411 CB ASN A 25 -10.273 -1.398 4.612 1.00 0.00 C ATOM 412 CG ASN A 25 -11.110 -1.942 5.765 1.00 0.00 C ATOM 413 OD1 ASN A 25 -10.658 -1.989 6.903 1.00 0.00 O ATOM 414 ND2 ASN A 25 -12.343 -2.352 5.486 1.00 0.00 N ATOM 0 H ASN A 25 -9.111 -0.070 2.916 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.774 -0.059 3.871 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.348 -2.066 3.754 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.222 -1.368 4.901 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.939 -2.717 6.229 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.693 -2.301 4.529 1.00 0.00 H new HETATM 421 N NH2 A 26 -11.832 1.204 6.058 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.823 -3.343 -1.334 1.00 0.00 ZN