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+ 175:sc= 0 (180deg=-0.0347) USER MOD Single : A 9 SER OG : rot 44:sc= 0.593 USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= -0.0303 (180deg=-0.208) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0452 USER MOD Single : A 17 SER OG : rot 77:sc= 1.22 USER MOD Single : A 20 GLN : amide:sc= -0.685 X(o=-0.69,f=-0.28) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 1.05 K(o=1,f=-0.062) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.497 -2.699 2.376 1.00 0.00 C HETATM 2 O ACE A 0 8.348 -3.695 3.082 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.755 -2.514 1.537 1.00 0.00 C HETATM 0 H1 ACE A 0 9.483 -2.445 0.484 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.264 -1.599 1.841 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.419 -3.365 1.685 1.00 0.00 H new ATOM 7 N TYR A 1 7.580 -1.736 2.292 1.00 0.00 N ATOM 8 CA TYR A 1 6.324 -1.769 3.017 1.00 0.00 C ATOM 9 C TYR A 1 5.410 -2.799 2.353 1.00 0.00 C ATOM 10 O TYR A 1 5.412 -2.943 1.129 1.00 0.00 O ATOM 11 CB TYR A 1 5.677 -0.377 3.028 1.00 0.00 C ATOM 12 CG TYR A 1 6.403 0.654 3.869 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.533 1.321 3.361 1.00 0.00 C ATOM 14 CD2 TYR A 1 5.939 0.951 5.165 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.218 2.254 4.159 1.00 0.00 C ATOM 16 CE2 TYR A 1 6.617 1.895 5.954 1.00 0.00 C ATOM 17 CZ TYR A 1 7.770 2.526 5.462 1.00 0.00 C ATOM 18 OH TYR A 1 8.422 3.435 6.240 1.00 0.00 O ATOM 0 H TYR A 1 7.695 -0.905 1.711 1.00 0.00 H new ATOM 0 HA TYR A 1 6.496 -2.055 4.055 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.616 -0.012 2.003 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.655 -0.470 3.394 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.874 1.116 2.357 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.062 0.453 5.552 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.088 2.761 3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.250 2.136 6.941 1.00 0.00 H new ATOM 0 HH TYR A 1 7.977 3.500 7.111 1.00 0.00 H new ATOM 28 N LYS A 2 4.630 -3.512 3.166 1.00 0.00 N ATOM 29 CA LYS A 2 3.696 -4.536 2.726 1.00 0.00 C ATOM 30 C LYS A 2 2.298 -4.091 3.145 1.00 0.00 C ATOM 31 O LYS A 2 2.066 -3.809 4.317 1.00 0.00 O ATOM 32 CB LYS A 2 4.063 -5.878 3.370 1.00 0.00 C ATOM 33 CG LYS A 2 5.429 -6.382 2.881 1.00 0.00 C ATOM 34 CD LYS A 2 5.896 -7.627 3.651 1.00 0.00 C ATOM 35 CE LYS A 2 4.914 -8.804 3.590 1.00 0.00 C ATOM 36 NZ LYS A 2 4.603 -9.188 2.202 1.00 0.00 N ATOM 0 H LYS A 2 4.635 -3.385 4.178 1.00 0.00 H new ATOM 0 HA LYS A 2 3.733 -4.667 1.645 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.081 -5.770 4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.296 -6.617 3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.369 -6.615 1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.168 -5.589 2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.858 -7.949 3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.058 -7.356 4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.338 -9.659 4.117 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.993 -8.536 4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.004 -10.038 2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.098 -8.410 1.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.486 -9.387 1.691 1.00 0.00 H new ATOM 50 N CYS A 3 1.371 -4.024 2.190 1.00 0.00 N ATOM 51 CA CYS A 3 -0.005 -3.610 2.431 1.00 0.00 C ATOM 52 C CYS A 3 -0.779 -4.606 3.302 1.00 0.00 C ATOM 53 O CYS A 3 -1.754 -4.228 3.949 1.00 0.00 O ATOM 54 CB CYS A 3 -0.678 -3.368 1.080 1.00 0.00 C ATOM 55 SG CYS A 3 -2.464 -3.574 1.055 1.00 0.00 S ATOM 0 H CYS A 3 1.560 -4.259 1.216 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.004 -2.684 3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.442 -2.355 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.241 -4.049 0.349 1.00 0.00 H new ATOM 60 N GLY A 4 -0.377 -5.879 3.333 1.00 0.00 N ATOM 61 CA GLY A 4 -1.042 -6.888 4.152 1.00 0.00 C ATOM 62 C GLY A 4 -2.324 -7.390 3.491 1.00 0.00 C ATOM 63 O GLY A 4 -2.506 -8.595 3.339 1.00 0.00 O ATOM 0 H GLY A 4 0.413 -6.235 2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.365 -7.726 4.319 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.276 -6.468 5.130 1.00 0.00 H new ATOM 67 N LEU A 5 -3.205 -6.474 3.075 1.00 0.00 N ATOM 68 CA LEU A 5 -4.454 -6.829 2.405 1.00 0.00 C ATOM 69 C LEU A 5 -4.141 -7.413 1.024 1.00 0.00 C ATOM 70 O LEU A 5 -4.935 -8.174 0.478 1.00 0.00 O ATOM 71 CB LEU A 5 -5.361 -5.596 2.270 1.00 0.00 C ATOM 72 CG LEU A 5 -5.706 -4.930 3.613 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.400 -3.593 3.348 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.623 -5.818 4.463 1.00 0.00 C ATOM 0 H LEU A 5 -3.070 -5.470 3.194 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.980 -7.575 3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.871 -4.864 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.285 -5.889 1.772 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.779 -4.775 4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.647 -3.117 4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.734 -2.944 2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.314 -3.764 2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.846 -5.315 5.404 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.551 -6.005 3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.125 -6.766 4.667 1.00 0.00 H new ATOM 86 N CYS A 6 -2.973 -7.073 0.471 1.00 0.00 N ATOM 87 CA CYS A 6 -2.465 -7.585 -0.781 1.00 0.00 C ATOM 88 C CYS A 6 -0.952 -7.412 -0.663 1.00 0.00 C ATOM 89 O CYS A 6 -0.439 -6.304 -0.530 1.00 0.00 O ATOM 90 CB CYS A 6 -3.119 -6.926 -2.000 1.00 0.00 C ATOM 91 SG CYS A 6 -2.563 -5.277 -2.464 1.00 0.00 S ATOM 0 H CYS A 6 -2.339 -6.406 0.910 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.713 -8.632 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.969 -7.583 -2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.193 -6.879 -1.819 1.00 0.00 H new ATOM 96 N GLU A 7 -0.235 -8.531 -0.634 1.00 0.00 N ATOM 97 CA GLU A 7 1.203 -8.605 -0.432 1.00 0.00 C ATOM 98 C GLU A 7 2.021 -8.113 -1.628 1.00 0.00 C ATOM 99 O GLU A 7 2.809 -8.859 -2.205 1.00 0.00 O ATOM 100 CB GLU A 7 1.587 -10.036 -0.023 1.00 0.00 C ATOM 101 CG GLU A 7 0.797 -10.546 1.199 1.00 0.00 C ATOM 102 CD GLU A 7 -0.398 -11.430 0.835 1.00 0.00 C ATOM 103 OE1 GLU A 7 -1.181 -11.009 -0.046 1.00 0.00 O ATOM 104 OE2 GLU A 7 -0.503 -12.520 1.438 1.00 0.00 O ATOM 0 H GLU A 7 -0.662 -9.449 -0.756 1.00 0.00 H new ATOM 0 HA GLU A 7 1.455 -7.917 0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.416 -10.707 -0.865 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.653 -10.070 0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.470 -11.109 1.846 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.443 -9.691 1.774 1.00 0.00 H new ATOM 111 N ARG A 8 1.848 -6.840 -1.974 1.00 0.00 N ATOM 112 CA ARG A 8 2.585 -6.161 -3.022 1.00 0.00 C ATOM 113 C ARG A 8 3.688 -5.370 -2.310 1.00 0.00 C ATOM 114 O ARG A 8 3.471 -4.838 -1.221 1.00 0.00 O ATOM 115 CB ARG A 8 1.627 -5.284 -3.834 1.00 0.00 C ATOM 116 CG ARG A 8 0.563 -6.118 -4.558 1.00 0.00 C ATOM 117 CD ARG A 8 -0.436 -5.208 -5.282 1.00 0.00 C ATOM 118 NE ARG A 8 -1.593 -5.979 -5.761 1.00 0.00 N ATOM 119 CZ ARG A 8 -2.697 -5.445 -6.297 1.00 0.00 C ATOM 120 NH1 ARG A 8 -2.770 -4.131 -6.522 1.00 0.00 N ATOM 121 NH2 ARG A 8 -3.729 -6.229 -6.609 1.00 0.00 N ATOM 0 H ARG A 8 1.166 -6.237 -1.513 1.00 0.00 H new ATOM 0 HA ARG A 8 3.039 -6.841 -3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.139 -4.569 -3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.194 -4.706 -4.564 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.042 -6.785 -5.275 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.036 -6.747 -3.841 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.772 -4.420 -4.608 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.054 -4.719 -6.124 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.551 -6.995 -5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.982 -3.528 -6.285 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.614 -3.730 -6.931 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.676 -7.233 -6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.572 -5.825 -7.018 1.00 0.00 H new ATOM 135 N SER A 9 4.879 -5.321 -2.906 1.00 0.00 N ATOM 136 CA SER A 9 6.061 -4.677 -2.360 1.00 0.00 C ATOM 137 C SER A 9 6.065 -3.172 -2.633 1.00 0.00 C ATOM 138 O SER A 9 6.282 -2.771 -3.777 1.00 0.00 O ATOM 139 CB SER A 9 7.266 -5.334 -3.039 1.00 0.00 C ATOM 140 OG SER A 9 7.032 -5.352 -4.436 1.00 0.00 O ATOM 0 H SER A 9 5.048 -5.747 -3.817 1.00 0.00 H new ATOM 0 HA SER A 9 6.087 -4.798 -1.277 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.178 -4.781 -2.813 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.407 -6.348 -2.664 1.00 0.00 H new ATOM 0 HG SER A 9 6.674 -4.485 -4.719 1.00 0.00 H new ATOM 146 N PHE A 10 5.853 -2.348 -1.605 1.00 0.00 N ATOM 147 CA PHE A 10 5.858 -0.897 -1.719 1.00 0.00 C ATOM 148 C PHE A 10 7.168 -0.342 -1.178 1.00 0.00 C ATOM 149 O PHE A 10 7.359 -0.247 0.030 1.00 0.00 O ATOM 150 CB PHE A 10 4.660 -0.324 -0.967 1.00 0.00 C ATOM 151 CG PHE A 10 3.356 -0.738 -1.603 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.044 -0.234 -2.875 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.617 -1.813 -1.077 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.050 -0.848 -3.651 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.577 -2.382 -1.822 1.00 0.00 C ATOM 156 CZ PHE A 10 1.331 -1.938 -3.133 1.00 0.00 C ATOM 0 H PHE A 10 5.671 -2.680 -0.658 1.00 0.00 H new ATOM 0 HA PHE A 10 5.776 -0.607 -2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.684 -0.662 0.069 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.727 0.764 -0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.570 0.628 -3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.852 -2.200 -0.097 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.838 -0.483 -4.645 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.965 -3.160 -1.390 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.590 -2.435 -3.742 1.00 0.00 H new ATOM 166 N VAL A 11 8.070 0.031 -2.085 1.00 0.00 N ATOM 167 CA VAL A 11 9.377 0.573 -1.806 1.00 0.00 C ATOM 168 C VAL A 11 9.381 1.645 -0.705 1.00 0.00 C ATOM 169 O VAL A 11 10.309 1.681 0.099 1.00 0.00 O ATOM 170 CB VAL A 11 9.935 1.044 -3.158 1.00 0.00 C ATOM 171 CG1 VAL A 11 9.191 2.241 -3.768 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.421 1.330 -3.036 1.00 0.00 C ATOM 0 H VAL A 11 7.887 -0.046 -3.086 1.00 0.00 H new ATOM 0 HA VAL A 11 10.030 -0.186 -1.375 1.00 0.00 H new ATOM 0 HB VAL A 11 9.772 0.223 -3.857 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.650 2.508 -4.720 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.146 1.976 -3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.248 3.090 -3.087 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.808 1.663 -3.999 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.582 2.109 -2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.942 0.423 -2.730 1.00 0.00 H new ATOM 182 N GLU A 12 8.357 2.506 -0.663 1.00 0.00 N ATOM 183 CA GLU A 12 8.245 3.575 0.320 1.00 0.00 C ATOM 184 C GLU A 12 6.839 3.680 0.905 1.00 0.00 C ATOM 185 O GLU A 12 5.852 3.208 0.337 1.00 0.00 O ATOM 186 CB GLU A 12 8.579 4.923 -0.333 1.00 0.00 C ATOM 187 CG GLU A 12 10.045 5.037 -0.742 1.00 0.00 C ATOM 188 CD GLU A 12 10.335 6.396 -1.371 1.00 0.00 C ATOM 189 OE1 GLU A 12 10.525 7.351 -0.590 1.00 0.00 O ATOM 190 OE2 GLU A 12 10.326 6.459 -2.619 1.00 0.00 O ATOM 0 H GLU A 12 7.578 2.474 -1.320 1.00 0.00 H new ATOM 0 HA GLU A 12 8.945 3.337 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.950 5.061 -1.212 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.337 5.727 0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.682 4.894 0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.291 4.245 -1.450 1.00 0.00 H new ATOM 197 N LYS A 13 6.776 4.367 2.049 1.00 0.00 N ATOM 198 CA LYS A 13 5.548 4.692 2.751 1.00 0.00 C ATOM 199 C LYS A 13 4.644 5.491 1.808 1.00 0.00 C ATOM 200 O LYS A 13 3.422 5.376 1.878 1.00 0.00 O ATOM 201 CB LYS A 13 5.906 5.504 4.007 1.00 0.00 C ATOM 202 CG LYS A 13 4.711 6.087 4.777 1.00 0.00 C ATOM 203 CD LYS A 13 3.767 5.007 5.324 1.00 0.00 C ATOM 204 CE LYS A 13 2.582 5.630 6.074 1.00 0.00 C ATOM 205 NZ LYS A 13 3.018 6.423 7.237 1.00 0.00 N ATOM 0 H LYS A 13 7.609 4.720 2.520 1.00 0.00 H new ATOM 0 HA LYS A 13 5.016 3.792 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.475 4.865 4.682 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.563 6.323 3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.080 6.693 5.605 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.151 6.752 4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.398 4.393 4.502 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.317 4.346 5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.017 6.266 5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.908 4.840 6.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.194 6.655 7.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.701 5.873 7.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.467 7.302 6.909 1.00 0.00 H new ATOM 219 N SER A 14 5.235 6.294 0.915 1.00 0.00 N ATOM 220 CA SER A 14 4.494 7.098 -0.040 1.00 0.00 C ATOM 221 C SER A 14 3.748 6.156 -0.982 1.00 0.00 C ATOM 222 O SER A 14 2.530 6.246 -1.126 1.00 0.00 O ATOM 223 CB SER A 14 5.493 7.984 -0.791 1.00 0.00 C ATOM 224 OG SER A 14 6.659 7.229 -1.073 1.00 0.00 O ATOM 0 H SER A 14 6.247 6.398 0.842 1.00 0.00 H new ATOM 0 HA SER A 14 3.762 7.741 0.448 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.049 8.351 -1.716 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.746 8.858 -0.191 1.00 0.00 H new ATOM 0 HG SER A 14 7.303 7.789 -1.555 1.00 0.00 H new ATOM 230 N ALA A 15 4.495 5.244 -1.608 1.00 0.00 N ATOM 231 CA ALA A 15 3.963 4.242 -2.520 1.00 0.00 C ATOM 232 C ALA A 15 2.842 3.443 -1.847 1.00 0.00 C ATOM 233 O ALA A 15 1.817 3.175 -2.474 1.00 0.00 O ATOM 234 CB ALA A 15 5.090 3.328 -3.010 1.00 0.00 C ATOM 0 H ALA A 15 5.506 5.184 -1.489 1.00 0.00 H new ATOM 0 HA ALA A 15 3.533 4.742 -3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.683 2.581 -3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.841 3.923 -3.530 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.550 2.828 -2.157 1.00 0.00 H new ATOM 240 N LEU A 16 3.027 3.067 -0.577 1.00 0.00 N ATOM 241 CA LEU A 16 2.048 2.340 0.191 1.00 0.00 C ATOM 242 C LEU A 16 0.794 3.206 0.371 1.00 0.00 C ATOM 243 O LEU A 16 -0.312 2.782 0.045 1.00 0.00 O ATOM 244 CB LEU A 16 2.728 2.000 1.525 1.00 0.00 C ATOM 245 CG LEU A 16 2.052 0.929 2.375 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.581 1.203 2.635 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.111 -0.440 1.718 1.00 0.00 C ATOM 0 H LEU A 16 3.881 3.270 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 16 1.718 1.424 -0.299 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.748 1.678 1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.797 2.913 2.116 1.00 0.00 H new ATOM 0 HG LEU A 16 2.609 0.950 3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.164 0.402 3.245 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.475 2.152 3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.047 1.252 1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.618 -1.172 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.606 -0.403 0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.152 -0.729 1.572 1.00 0.00 H new ATOM 259 N SER A 17 0.956 4.430 0.884 1.00 0.00 N ATOM 260 CA SER A 17 -0.159 5.344 1.104 1.00 0.00 C ATOM 261 C SER A 17 -0.953 5.513 -0.191 1.00 0.00 C ATOM 262 O SER A 17 -2.173 5.374 -0.198 1.00 0.00 O ATOM 263 CB SER A 17 0.346 6.686 1.642 1.00 0.00 C ATOM 264 OG SER A 17 1.091 6.489 2.828 1.00 0.00 O ATOM 0 H SER A 17 1.863 4.810 1.156 1.00 0.00 H new ATOM 0 HA SER A 17 -0.827 4.925 1.856 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.966 7.176 0.892 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.498 7.347 1.840 1.00 0.00 H new ATOM 0 HG SER A 17 1.981 6.147 2.602 1.00 0.00 H new ATOM 270 N ARG A 18 -0.249 5.784 -1.292 1.00 0.00 N ATOM 271 CA ARG A 18 -0.839 5.911 -2.614 1.00 0.00 C ATOM 272 C ARG A 18 -1.578 4.605 -2.941 1.00 0.00 C ATOM 273 O ARG A 18 -2.713 4.637 -3.415 1.00 0.00 O ATOM 274 CB ARG A 18 0.278 6.249 -3.612 1.00 0.00 C ATOM 275 CG ARG A 18 -0.131 6.159 -5.095 1.00 0.00 C ATOM 276 CD ARG A 18 0.961 5.470 -5.921 1.00 0.00 C ATOM 277 NE ARG A 18 1.257 4.133 -5.384 1.00 0.00 N ATOM 278 CZ ARG A 18 2.156 3.276 -5.875 1.00 0.00 C ATOM 279 NH1 ARG A 18 2.756 3.508 -7.044 1.00 0.00 N ATOM 280 NH2 ARG A 18 2.457 2.191 -5.169 1.00 0.00 N ATOM 0 H ARG A 18 0.762 5.922 -1.284 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.571 6.717 -2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.634 7.259 -3.409 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.117 5.574 -3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.066 5.605 -5.186 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.313 7.159 -5.488 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.640 5.387 -6.959 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.866 6.078 -5.915 1.00 0.00 H new ATOM 0 HE ARG A 18 0.729 3.834 -4.564 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.530 4.349 -7.575 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.441 2.844 -7.406 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.004 2.025 -4.270 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.141 1.524 -5.526 1.00 0.00 H new ATOM 294 N HIS A 19 -0.966 3.447 -2.679 1.00 0.00 N ATOM 295 CA HIS A 19 -1.610 2.171 -2.918 1.00 0.00 C ATOM 296 C HIS A 19 -2.898 2.064 -2.101 1.00 0.00 C ATOM 297 O HIS A 19 -3.828 1.442 -2.590 1.00 0.00 O ATOM 298 CB HIS A 19 -0.594 1.057 -2.704 1.00 0.00 C ATOM 299 CG HIS A 19 -1.232 -0.286 -2.806 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.810 -0.831 -3.929 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.549 -1.067 -1.738 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.467 -1.932 -3.533 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.355 -2.091 -2.208 1.00 0.00 N ATOM 0 H HIS A 19 -0.022 3.376 -2.300 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.941 2.074 -3.952 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.202 1.141 -3.444 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.131 1.168 -1.724 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.751 -0.468 -4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.232 -0.917 -0.717 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.009 -2.596 -4.190 1.00 0.00 H new ATOM 311 N GLN A 20 -3.037 2.664 -0.911 1.00 0.00 N ATOM 312 CA GLN A 20 -4.330 2.614 -0.234 1.00 0.00 C ATOM 313 C GLN A 20 -5.464 3.334 -0.981 1.00 0.00 C ATOM 314 O GLN A 20 -6.593 3.331 -0.496 1.00 0.00 O ATOM 315 CB GLN A 20 -4.206 3.006 1.234 1.00 0.00 C ATOM 316 CG GLN A 20 -3.202 2.096 1.946 1.00 0.00 C ATOM 317 CD GLN A 20 -3.554 0.613 1.884 1.00 0.00 C ATOM 318 OE1 GLN A 20 -4.251 0.085 2.743 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.063 -0.064 0.856 1.00 0.00 N ATOM 0 H GLN A 20 -2.301 3.169 -0.417 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.644 1.570 -0.252 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.885 4.045 1.314 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.179 2.935 1.720 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.217 2.244 1.504 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.131 2.398 2.991 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.487 0.411 0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.261 -1.060 0.760 1.00 0.00 H new ATOM 328 N ARG A 21 -5.216 3.907 -2.172 1.00 0.00 N ATOM 329 CA ARG A 21 -6.307 4.370 -3.028 1.00 0.00 C ATOM 330 C ARG A 21 -7.146 3.125 -3.376 1.00 0.00 C ATOM 331 O ARG A 21 -8.345 3.220 -3.627 1.00 0.00 O ATOM 332 CB ARG A 21 -5.766 4.995 -4.317 1.00 0.00 C ATOM 333 CG ARG A 21 -5.225 6.414 -4.108 1.00 0.00 C ATOM 334 CD ARG A 21 -4.571 6.883 -5.412 1.00 0.00 C ATOM 335 NE ARG A 21 -4.148 8.288 -5.335 1.00 0.00 N ATOM 336 CZ ARG A 21 -3.620 8.969 -6.362 1.00 0.00 C ATOM 337 NH1 ARG A 21 -3.404 8.367 -7.532 1.00 0.00 N ATOM 338 NH2 ARG A 21 -3.308 10.257 -6.217 1.00 0.00 N ATOM 0 H ARG A 21 -4.282 4.056 -2.554 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.896 5.131 -2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.972 4.364 -4.716 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.559 5.020 -5.064 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.033 7.089 -3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.499 6.427 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.708 6.255 -5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.274 6.759 -6.236 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.263 8.775 -4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.641 7.382 -7.650 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.002 8.892 -8.309 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.471 10.724 -5.325 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.906 10.775 -6.998 1.00 0.00 H new ATOM 352 N VAL A 22 -6.502 1.953 -3.371 1.00 0.00 N ATOM 353 CA VAL A 22 -7.054 0.642 -3.555 1.00 0.00 C ATOM 354 C VAL A 22 -7.590 0.242 -2.175 1.00 0.00 C ATOM 355 O VAL A 22 -6.964 0.570 -1.170 1.00 0.00 O ATOM 356 CB VAL A 22 -5.860 -0.253 -3.918 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.274 -1.637 -4.328 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.004 0.252 -5.081 1.00 0.00 C ATOM 0 H VAL A 22 -5.493 1.914 -3.224 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.833 0.575 -4.314 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.286 -0.243 -2.991 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.389 -2.224 -4.573 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.810 -2.114 -3.508 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.924 -1.579 -5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.187 -0.447 -5.262 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.619 0.331 -5.978 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.596 1.232 -4.834 1.00 0.00 H new ATOM 368 N HIS A 23 -8.723 -0.462 -2.097 1.00 0.00 N ATOM 369 CA HIS A 23 -9.334 -0.926 -0.846 1.00 0.00 C ATOM 370 C HIS A 23 -9.964 0.216 -0.041 1.00 0.00 C ATOM 371 O HIS A 23 -11.165 0.213 0.223 1.00 0.00 O ATOM 372 CB HIS A 23 -8.353 -1.692 0.070 1.00 0.00 C ATOM 373 CG HIS A 23 -7.198 -2.390 -0.597 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.284 -3.478 -1.433 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.871 -2.087 -0.415 1.00 0.00 C ATOM 376 CE1 HIS A 23 -6.028 -3.842 -1.738 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.141 -3.072 -1.098 1.00 0.00 N ATOM 0 H HIS A 23 -9.256 -0.733 -2.924 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.114 -1.615 -1.170 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.949 -0.988 0.797 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.922 -2.436 0.628 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.141 -3.925 -1.760 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.469 -1.255 0.144 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.769 -4.647 -2.409 1.00 0.00 H new ATOM 385 N LYS A 24 -9.130 1.173 0.369 1.00 0.00 N ATOM 386 CA LYS A 24 -9.457 2.330 1.182 1.00 0.00 C ATOM 387 C LYS A 24 -10.106 1.923 2.510 1.00 0.00 C ATOM 388 O LYS A 24 -10.961 2.632 3.036 1.00 0.00 O ATOM 389 CB LYS A 24 -10.353 3.315 0.408 1.00 0.00 C ATOM 390 CG LYS A 24 -9.741 3.736 -0.930 1.00 0.00 C ATOM 391 CD LYS A 24 -10.706 4.564 -1.788 1.00 0.00 C ATOM 392 CE LYS A 24 -11.810 3.700 -2.410 1.00 0.00 C ATOM 393 NZ LYS A 24 -12.672 4.497 -3.299 1.00 0.00 N ATOM 0 H LYS A 24 -8.141 1.152 0.121 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.522 2.838 1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -11.325 2.855 0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.527 4.201 1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.837 4.316 -0.745 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.441 2.846 -1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.158 5.343 -1.175 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.148 5.065 -2.580 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.361 2.881 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.413 3.252 -1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.410 3.887 -3.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.117 5.263 -2.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.098 4.904 -4.065 1.00 0.00 H new ATOM 407 N ASN A 25 -9.700 0.778 3.061 1.00 0.00 N ATOM 408 CA ASN A 25 -10.204 0.238 4.314 1.00 0.00 C ATOM 409 C ASN A 25 -9.236 -0.857 4.748 1.00 0.00 C ATOM 410 O ASN A 25 -8.414 -1.290 3.944 1.00 0.00 O ATOM 411 CB ASN A 25 -11.631 -0.312 4.157 1.00 0.00 C ATOM 412 CG ASN A 25 -11.660 -1.682 3.483 1.00 0.00 C ATOM 413 OD1 ASN A 25 -11.665 -2.704 4.162 1.00 0.00 O ATOM 414 ND2 ASN A 25 -11.677 -1.729 2.155 1.00 0.00 N ATOM 0 H ASN A 25 -8.989 0.187 2.630 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.263 1.022 5.069 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -12.099 -0.384 5.139 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.225 0.390 3.571 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.695 -2.630 1.677 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.672 -0.864 1.614 1.00 0.00 H new HETATM 421 N NH2 A 26 -9.324 -1.307 5.997 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.192 -3.494 -1.134 1.00 0.00 ZN