USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 30:sc= -0.224 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.552 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -37:sc= -0.994! USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.41 X(o=-2.4,f=-2) USER MOD Single : A 16 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.00325) USER MOD Single : A 24 THR OG1 : rot -51:sc= 0.568 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0181 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.262 -11.318 -1.937 1.00 0.00 N ATOM 2 CA LYS A 1 12.084 -9.895 -2.344 1.00 0.00 C ATOM 3 C LYS A 1 10.660 -9.422 -2.010 1.00 0.00 C ATOM 4 O LYS A 1 9.791 -9.451 -2.859 1.00 0.00 O ATOM 5 CB LYS A 1 12.310 -9.885 -3.856 1.00 0.00 C ATOM 6 CG LYS A 1 12.884 -8.530 -4.278 1.00 0.00 C ATOM 7 CD LYS A 1 11.743 -7.601 -4.699 1.00 0.00 C ATOM 8 CE LYS A 1 12.291 -6.191 -4.928 1.00 0.00 C ATOM 9 NZ LYS A 1 12.776 -6.191 -6.337 1.00 0.00 N ATOM 0 H1 LYS A 1 13.228 -11.627 -2.168 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.105 -11.408 -0.913 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.578 -11.913 -2.446 1.00 0.00 H new ATOM 0 HA LYS A 1 12.771 -9.227 -1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.994 -10.685 -4.137 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.370 -10.072 -4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.442 -8.087 -3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.584 -8.661 -5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.274 -7.973 -5.610 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.972 -7.582 -3.929 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.518 -5.438 -4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.099 -5.963 -4.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 13.167 -5.256 -6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.516 -6.913 -6.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.984 -6.404 -6.977 1.00 0.00 H new ATOM 25 N PRO A 2 10.457 -8.996 -0.780 1.00 0.00 N ATOM 26 CA PRO A 2 9.115 -8.518 -0.365 1.00 0.00 C ATOM 27 C PRO A 2 8.811 -7.168 -1.017 1.00 0.00 C ATOM 28 O PRO A 2 9.706 -6.403 -1.322 1.00 0.00 O ATOM 29 CB PRO A 2 9.231 -8.379 1.151 1.00 0.00 C ATOM 30 CG PRO A 2 10.689 -8.180 1.409 1.00 0.00 C ATOM 31 CD PRO A 2 11.431 -8.917 0.324 1.00 0.00 C ATOM 0 HA PRO A 2 8.309 -9.190 -0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.646 -7.535 1.516 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.858 -9.268 1.659 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.942 -7.120 1.398 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.963 -8.563 2.392 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.333 -8.384 0.024 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.742 -9.908 0.655 1.00 0.00 H new ATOM 39 N TYR A 3 7.553 -6.874 -1.240 1.00 0.00 N ATOM 40 CA TYR A 3 7.177 -5.575 -1.885 1.00 0.00 C ATOM 41 C TYR A 3 7.827 -4.378 -1.178 1.00 0.00 C ATOM 42 O TYR A 3 8.404 -4.510 -0.116 1.00 0.00 O ATOM 43 CB TYR A 3 5.663 -5.501 -1.765 1.00 0.00 C ATOM 44 CG TYR A 3 5.164 -4.464 -2.726 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.166 -4.727 -4.098 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.712 -3.237 -2.246 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.710 -3.755 -4.995 1.00 0.00 C ATOM 48 CE2 TYR A 3 4.258 -2.268 -3.136 1.00 0.00 C ATOM 49 CZ TYR A 3 4.255 -2.524 -4.513 1.00 0.00 C ATOM 50 OH TYR A 3 3.805 -1.560 -5.394 1.00 0.00 O ATOM 0 H TYR A 3 6.767 -7.479 -1.003 1.00 0.00 H new ATOM 0 HA TYR A 3 7.519 -5.534 -2.919 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.217 -6.470 -1.987 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.375 -5.244 -0.746 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.519 -5.679 -4.466 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.714 -3.038 -1.185 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.709 -3.955 -6.056 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.907 -1.317 -2.764 1.00 0.00 H new ATOM 0 HH TYR A 3 3.421 -1.993 -6.185 1.00 0.00 H new ATOM 60 N THR A 4 7.736 -3.211 -1.773 1.00 0.00 N ATOM 61 CA THR A 4 8.349 -1.995 -1.149 1.00 0.00 C ATOM 62 C THR A 4 7.854 -0.719 -1.849 1.00 0.00 C ATOM 63 O THR A 4 8.620 0.004 -2.459 1.00 0.00 O ATOM 64 CB THR A 4 9.879 -2.145 -1.316 1.00 0.00 C ATOM 65 OG1 THR A 4 10.193 -3.307 -2.080 1.00 0.00 O ATOM 66 CG2 THR A 4 10.531 -2.258 0.060 1.00 0.00 C ATOM 0 H THR A 4 7.264 -3.049 -2.663 1.00 0.00 H new ATOM 0 HA THR A 4 8.072 -1.911 -0.098 1.00 0.00 H new ATOM 0 HB THR A 4 10.258 -1.268 -1.840 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.165 -3.383 -2.175 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.610 -2.364 -0.056 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.315 -1.361 0.640 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.135 -3.130 0.580 1.00 0.00 H new ATOM 74 N ALA A 5 6.577 -0.427 -1.756 1.00 0.00 N ATOM 75 CA ALA A 5 6.032 0.811 -2.405 1.00 0.00 C ATOM 76 C ALA A 5 6.816 2.044 -1.948 1.00 0.00 C ATOM 77 O ALA A 5 7.217 2.137 -0.802 1.00 0.00 O ATOM 78 CB ALA A 5 4.577 0.922 -1.931 1.00 0.00 C ATOM 0 H ALA A 5 5.888 -0.992 -1.259 1.00 0.00 H new ATOM 0 HA ALA A 5 6.108 0.756 -3.491 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.118 1.808 -2.369 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.024 0.035 -2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.553 1.001 -0.844 1.00 0.00 H new ATOM 84 N ARG A 6 7.029 2.990 -2.828 1.00 0.00 N ATOM 85 CA ARG A 6 7.771 4.220 -2.440 1.00 0.00 C ATOM 86 C ARG A 6 6.888 5.084 -1.528 1.00 0.00 C ATOM 87 O ARG A 6 6.496 6.179 -1.884 1.00 0.00 O ATOM 88 CB ARG A 6 8.088 4.939 -3.761 1.00 0.00 C ATOM 89 CG ARG A 6 6.792 5.350 -4.474 1.00 0.00 C ATOM 90 CD ARG A 6 7.007 5.315 -5.990 1.00 0.00 C ATOM 91 NE ARG A 6 6.593 3.945 -6.410 1.00 0.00 N ATOM 92 CZ ARG A 6 6.215 3.685 -7.647 1.00 0.00 C ATOM 93 NH1 ARG A 6 6.212 4.612 -8.577 1.00 0.00 N ATOM 94 NH2 ARG A 6 5.846 2.473 -7.957 1.00 0.00 N ATOM 0 H ARG A 6 6.719 2.960 -3.799 1.00 0.00 H new ATOM 0 HA ARG A 6 8.685 4.005 -1.886 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.697 5.821 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.673 4.284 -4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.982 4.676 -4.196 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.495 6.351 -4.162 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.410 6.078 -6.490 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.049 5.507 -6.245 1.00 0.00 H new ATOM 0 HE ARG A 6 6.602 3.190 -5.724 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.507 5.562 -8.351 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.915 4.382 -9.525 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.852 1.741 -7.247 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.551 2.258 -8.909 1.00 0.00 H new ATOM 108 N ILE A 7 6.561 4.585 -0.361 1.00 0.00 N ATOM 109 CA ILE A 7 5.687 5.355 0.571 1.00 0.00 C ATOM 110 C ILE A 7 6.344 5.512 1.945 1.00 0.00 C ATOM 111 O ILE A 7 6.250 6.556 2.565 1.00 0.00 O ATOM 112 CB ILE A 7 4.393 4.531 0.678 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.402 5.240 1.616 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.691 3.129 1.214 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.083 4.456 1.687 1.00 0.00 C ATOM 0 H ILE A 7 6.864 3.675 -0.015 1.00 0.00 H new ATOM 0 HA ILE A 7 5.502 6.366 0.207 1.00 0.00 H new ATOM 0 HB ILE A 7 3.956 4.441 -0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.834 5.329 2.613 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.213 6.252 1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.763 2.561 1.283 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.379 2.620 0.539 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.143 3.206 2.203 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.390 4.969 2.354 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.645 4.390 0.691 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.276 3.452 2.066 1.00 0.00 H new ATOM 127 N LYS A 8 6.973 4.480 2.436 1.00 0.00 N ATOM 128 CA LYS A 8 7.596 4.565 3.789 1.00 0.00 C ATOM 129 C LYS A 8 8.679 3.499 3.993 1.00 0.00 C ATOM 130 O LYS A 8 9.117 3.278 5.108 1.00 0.00 O ATOM 131 CB LYS A 8 6.421 4.291 4.736 1.00 0.00 C ATOM 132 CG LYS A 8 6.846 4.555 6.188 1.00 0.00 C ATOM 133 CD LYS A 8 6.938 3.232 6.954 1.00 0.00 C ATOM 134 CE LYS A 8 7.761 3.434 8.228 1.00 0.00 C ATOM 135 NZ LYS A 8 8.240 2.073 8.596 1.00 0.00 N ATOM 0 H LYS A 8 7.083 3.584 1.961 1.00 0.00 H new ATOM 0 HA LYS A 8 8.088 5.524 3.950 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.576 4.927 4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.088 3.259 4.627 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.810 5.064 6.207 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.127 5.216 6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.939 2.876 7.207 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.400 2.469 6.328 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.596 4.113 8.055 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.156 3.868 9.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.813 2.129 9.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.423 1.450 8.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.818 1.688 7.822 1.00 0.00 H new ATOM 149 N GLY A 9 9.091 2.801 2.956 1.00 0.00 N ATOM 150 CA GLY A 9 10.106 1.724 3.144 1.00 0.00 C ATOM 151 C GLY A 9 9.515 0.680 4.099 1.00 0.00 C ATOM 152 O GLY A 9 10.229 -0.057 4.754 1.00 0.00 O ATOM 0 H GLY A 9 8.768 2.933 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.358 1.266 2.187 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.028 2.136 3.553 1.00 0.00 H new ATOM 156 N ARG A 10 8.204 0.633 4.187 1.00 0.00 N ATOM 157 CA ARG A 10 7.542 -0.330 5.098 1.00 0.00 C ATOM 158 C ARG A 10 7.601 -1.739 4.507 1.00 0.00 C ATOM 159 O ARG A 10 7.528 -2.718 5.223 1.00 0.00 O ATOM 160 CB ARG A 10 6.078 0.156 5.212 1.00 0.00 C ATOM 161 CG ARG A 10 5.210 -0.932 5.861 1.00 0.00 C ATOM 162 CD ARG A 10 3.942 -0.308 6.454 1.00 0.00 C ATOM 163 NE ARG A 10 3.172 -1.461 7.018 1.00 0.00 N ATOM 164 CZ ARG A 10 2.238 -1.283 7.933 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.933 -0.087 8.382 1.00 0.00 N ATOM 166 NH2 ARG A 10 1.600 -2.320 8.402 1.00 0.00 N ATOM 0 H ARG A 10 7.568 1.230 3.658 1.00 0.00 H new ATOM 0 HA ARG A 10 8.027 -0.375 6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.035 1.069 5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.690 0.400 4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.942 -1.685 5.120 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.774 -1.441 6.643 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.185 0.421 7.227 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.366 0.216 5.691 1.00 0.00 H new ATOM 0 HE ARG A 10 3.374 -2.405 6.688 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.422 0.733 8.023 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.207 0.022 9.090 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.825 -3.255 8.061 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.876 -2.196 9.110 1.00 0.00 H new ATOM 180 N THR A 11 7.693 -1.845 3.206 1.00 0.00 N ATOM 181 CA THR A 11 7.706 -3.185 2.550 1.00 0.00 C ATOM 182 C THR A 11 6.350 -3.854 2.796 1.00 0.00 C ATOM 183 O THR A 11 5.709 -3.609 3.803 1.00 0.00 O ATOM 184 CB THR A 11 8.908 -3.966 3.161 1.00 0.00 C ATOM 185 OG1 THR A 11 9.741 -4.431 2.112 1.00 0.00 O ATOM 186 CG2 THR A 11 8.444 -5.169 3.994 1.00 0.00 C ATOM 0 H THR A 11 7.760 -1.054 2.566 1.00 0.00 H new ATOM 0 HA THR A 11 7.839 -3.142 1.469 1.00 0.00 H new ATOM 0 HB THR A 11 9.450 -3.286 3.818 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.187 -4.702 1.350 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.313 -5.686 4.402 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.811 -4.823 4.811 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.879 -5.853 3.361 1.00 0.00 H new ATOM 194 N PHE A 12 5.905 -4.680 1.889 1.00 0.00 N ATOM 195 CA PHE A 12 4.586 -5.335 2.085 1.00 0.00 C ATOM 196 C PHE A 12 4.600 -6.774 1.579 1.00 0.00 C ATOM 197 O PHE A 12 5.011 -7.055 0.469 1.00 0.00 O ATOM 198 CB PHE A 12 3.618 -4.466 1.289 1.00 0.00 C ATOM 199 CG PHE A 12 3.155 -3.336 2.174 1.00 0.00 C ATOM 200 CD1 PHE A 12 3.934 -2.180 2.316 1.00 0.00 C ATOM 201 CD2 PHE A 12 1.946 -3.455 2.854 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.495 -1.141 3.151 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.504 -2.423 3.685 1.00 0.00 C ATOM 204 CZ PHE A 12 2.279 -1.269 3.835 1.00 0.00 C ATOM 0 H PHE A 12 6.394 -4.927 1.029 1.00 0.00 H new ATOM 0 HA PHE A 12 4.306 -5.407 3.136 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.106 -4.074 0.397 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.767 -5.057 0.952 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.870 -2.089 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.349 -4.347 2.739 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.091 -0.248 3.266 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.565 -2.516 4.211 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.939 -0.473 4.481 1.00 0.00 H new ATOM 214 N SER A 13 4.151 -7.687 2.400 1.00 0.00 N ATOM 215 CA SER A 13 4.126 -9.123 1.998 1.00 0.00 C ATOM 216 C SER A 13 3.254 -9.313 0.756 1.00 0.00 C ATOM 217 O SER A 13 3.422 -10.267 0.020 1.00 0.00 O ATOM 218 CB SER A 13 3.525 -9.869 3.190 1.00 0.00 C ATOM 219 OG SER A 13 4.338 -9.656 4.337 1.00 0.00 O ATOM 0 H SER A 13 3.798 -7.497 3.338 1.00 0.00 H new ATOM 0 HA SER A 13 5.121 -9.492 1.749 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.510 -9.518 3.379 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.458 -10.935 2.970 1.00 0.00 H new ATOM 0 HG SER A 13 3.954 -10.132 5.103 1.00 0.00 H new ATOM 225 N ASN A 14 2.323 -8.415 0.514 1.00 0.00 N ATOM 226 CA ASN A 14 1.452 -8.568 -0.685 1.00 0.00 C ATOM 227 C ASN A 14 0.964 -7.219 -1.208 1.00 0.00 C ATOM 228 O ASN A 14 0.699 -6.302 -0.453 1.00 0.00 O ATOM 229 CB ASN A 14 0.275 -9.422 -0.219 1.00 0.00 C ATOM 230 CG ASN A 14 0.743 -10.859 0.014 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.600 -11.390 1.098 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.302 -11.517 -0.964 1.00 0.00 N ATOM 0 H ASN A 14 2.135 -7.595 1.091 1.00 0.00 H new ATOM 0 HA ASN A 14 1.996 -9.027 -1.510 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.143 -9.012 0.700 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.518 -9.404 -0.966 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.618 -12.476 -0.818 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.423 -11.073 -1.874 1.00 0.00 H new ATOM 239 N GLU A 15 0.827 -7.107 -2.506 1.00 0.00 N ATOM 240 CA GLU A 15 0.336 -5.834 -3.108 1.00 0.00 C ATOM 241 C GLU A 15 -1.111 -5.590 -2.683 1.00 0.00 C ATOM 242 O GLU A 15 -1.570 -4.466 -2.626 1.00 0.00 O ATOM 243 CB GLU A 15 0.435 -6.027 -4.624 1.00 0.00 C ATOM 244 CG GLU A 15 -0.010 -4.744 -5.333 1.00 0.00 C ATOM 245 CD GLU A 15 0.294 -4.855 -6.829 1.00 0.00 C ATOM 246 OE1 GLU A 15 -0.394 -5.609 -7.499 1.00 0.00 O ATOM 247 OE2 GLU A 15 1.207 -4.184 -7.280 1.00 0.00 O ATOM 0 H GLU A 15 1.036 -7.847 -3.176 1.00 0.00 H new ATOM 0 HA GLU A 15 0.918 -4.971 -2.784 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.459 -6.273 -4.904 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.190 -6.863 -4.936 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.077 -4.582 -5.179 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.507 -3.883 -4.909 1.00 0.00 H new ATOM 254 N LYS A 16 -1.824 -6.639 -2.363 1.00 0.00 N ATOM 255 CA LYS A 16 -3.238 -6.486 -1.913 1.00 0.00 C ATOM 256 C LYS A 16 -3.260 -5.633 -0.647 1.00 0.00 C ATOM 257 O LYS A 16 -4.164 -4.851 -0.420 1.00 0.00 O ATOM 258 CB LYS A 16 -3.736 -7.902 -1.623 1.00 0.00 C ATOM 259 CG LYS A 16 -4.030 -8.621 -2.941 1.00 0.00 C ATOM 260 CD LYS A 16 -5.515 -8.481 -3.281 1.00 0.00 C ATOM 261 CE LYS A 16 -5.693 -8.475 -4.801 1.00 0.00 C ATOM 262 NZ LYS A 16 -5.627 -9.908 -5.200 1.00 0.00 N ATOM 0 H LYS A 16 -1.484 -7.600 -2.395 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.868 -5.999 -2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.986 -8.453 -1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.636 -7.864 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.422 -8.199 -3.741 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.763 -9.675 -2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.079 -9.304 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.911 -7.560 -2.854 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.646 -8.029 -5.085 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.911 -7.893 -5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.058 -10.001 -6.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.189 -10.461 -4.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.588 -10.264 -5.377 1.00 0.00 H new ATOM 276 N GLU A 17 -2.240 -5.764 0.162 1.00 0.00 N ATOM 277 CA GLU A 17 -2.148 -4.951 1.405 1.00 0.00 C ATOM 278 C GLU A 17 -1.716 -3.542 1.033 1.00 0.00 C ATOM 279 O GLU A 17 -2.143 -2.573 1.633 1.00 0.00 O ATOM 280 CB GLU A 17 -1.061 -5.623 2.245 1.00 0.00 C ATOM 281 CG GLU A 17 -1.709 -6.489 3.329 1.00 0.00 C ATOM 282 CD GLU A 17 -1.746 -7.947 2.867 1.00 0.00 C ATOM 283 OE1 GLU A 17 -0.757 -8.635 3.060 1.00 0.00 O ATOM 284 OE2 GLU A 17 -2.763 -8.351 2.328 1.00 0.00 O ATOM 0 H GLU A 17 -1.462 -6.406 0.010 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.094 -4.891 1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.423 -6.237 1.609 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.422 -4.868 2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.147 -6.406 4.259 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.720 -6.136 3.535 1.00 0.00 H new ATOM 291 N LEU A 18 -0.873 -3.420 0.033 1.00 0.00 N ATOM 292 CA LEU A 18 -0.414 -2.069 -0.394 1.00 0.00 C ATOM 293 C LEU A 18 -1.626 -1.215 -0.759 1.00 0.00 C ATOM 294 O LEU A 18 -1.650 -0.042 -0.491 1.00 0.00 O ATOM 295 CB LEU A 18 0.483 -2.287 -1.618 1.00 0.00 C ATOM 296 CG LEU A 18 0.904 -0.925 -2.185 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.898 -0.253 -1.229 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.538 -1.111 -3.567 1.00 0.00 C ATOM 0 H LEU A 18 -0.487 -4.199 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 18 0.130 -1.553 0.397 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.363 -2.866 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.050 -2.861 -2.376 1.00 0.00 H new ATOM 0 HG LEU A 18 0.025 -0.288 -2.286 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.195 0.714 -1.634 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.427 -0.110 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.779 -0.885 -1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.835 -0.141 -3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.415 -1.752 -3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.815 -1.573 -4.240 1.00 0.00 H new ATOM 310 N ARG A 19 -2.631 -1.803 -1.362 1.00 0.00 N ATOM 311 CA ARG A 19 -3.858 -1.022 -1.738 1.00 0.00 C ATOM 312 C ARG A 19 -4.366 -0.254 -0.515 1.00 0.00 C ATOM 313 O ARG A 19 -4.451 0.959 -0.510 1.00 0.00 O ATOM 314 CB ARG A 19 -4.880 -2.076 -2.150 1.00 0.00 C ATOM 315 CG ARG A 19 -4.643 -2.500 -3.602 1.00 0.00 C ATOM 316 CD ARG A 19 -5.808 -2.018 -4.464 1.00 0.00 C ATOM 317 NE ARG A 19 -5.267 -1.960 -5.858 1.00 0.00 N ATOM 318 CZ ARG A 19 -5.864 -1.255 -6.799 1.00 0.00 C ATOM 319 NH1 ARG A 19 -6.964 -0.579 -6.558 1.00 0.00 N ATOM 320 NH2 ARG A 19 -5.351 -1.229 -7.998 1.00 0.00 N ATOM 0 H ARG A 19 -2.657 -2.792 -1.612 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.669 -0.299 -2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.805 -2.943 -1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.889 -1.678 -2.039 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.706 -2.079 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.552 -3.584 -3.666 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.655 -2.701 -4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.161 -1.040 -4.138 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.418 -2.477 -6.085 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.376 -0.591 -5.625 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.406 -0.042 -7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.498 -1.750 -8.199 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.803 -0.687 -8.735 1.00 0.00 H new ATOM 334 N ASP A 20 -4.665 -0.975 0.532 1.00 0.00 N ATOM 335 CA ASP A 20 -5.134 -0.329 1.799 1.00 0.00 C ATOM 336 C ASP A 20 -4.102 0.699 2.268 1.00 0.00 C ATOM 337 O ASP A 20 -4.445 1.791 2.682 1.00 0.00 O ATOM 338 CB ASP A 20 -5.254 -1.475 2.805 1.00 0.00 C ATOM 339 CG ASP A 20 -6.704 -1.960 2.858 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.329 -2.012 1.810 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.165 -2.272 3.944 1.00 0.00 O ATOM 0 H ASP A 20 -4.605 -1.993 0.567 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.079 0.200 1.676 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.596 -2.295 2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.935 -1.141 3.792 1.00 0.00 H new ATOM 346 N PHE A 21 -2.839 0.366 2.174 1.00 0.00 N ATOM 347 CA PHE A 21 -1.778 1.334 2.580 1.00 0.00 C ATOM 348 C PHE A 21 -1.749 2.498 1.581 1.00 0.00 C ATOM 349 O PHE A 21 -1.396 3.613 1.913 1.00 0.00 O ATOM 350 CB PHE A 21 -0.462 0.545 2.539 1.00 0.00 C ATOM 351 CG PHE A 21 0.557 1.223 3.429 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.226 1.554 4.751 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.835 1.515 2.937 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.169 2.174 5.577 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.778 2.135 3.766 1.00 0.00 C ATOM 356 CZ PHE A 21 2.444 2.465 5.085 1.00 0.00 C ATOM 0 H PHE A 21 -2.498 -0.533 1.834 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.950 1.755 3.570 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.628 -0.479 2.873 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.089 0.491 1.516 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.759 1.330 5.132 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.093 1.262 1.919 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.912 2.428 6.595 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.764 2.359 3.387 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.172 2.945 5.722 1.00 0.00 H new ATOM 366 N LEU A 22 -2.136 2.235 0.360 1.00 0.00 N ATOM 367 CA LEU A 22 -2.160 3.298 -0.687 1.00 0.00 C ATOM 368 C LEU A 22 -3.298 4.277 -0.382 1.00 0.00 C ATOM 369 O LEU A 22 -3.225 5.446 -0.705 1.00 0.00 O ATOM 370 CB LEU A 22 -2.417 2.556 -2.010 1.00 0.00 C ATOM 371 CG LEU A 22 -1.265 2.778 -3.006 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.083 2.321 -2.409 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.565 1.962 -4.267 1.00 0.00 C ATOM 0 H LEU A 22 -2.441 1.316 0.040 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.235 3.873 -0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.532 1.490 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.352 2.903 -2.449 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.187 3.841 -3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.878 2.490 -3.135 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.292 2.890 -1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.032 1.260 -2.167 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.762 2.102 -4.991 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.640 0.906 -4.008 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.507 2.296 -4.701 1.00 0.00 H new ATOM 385 N GLU A 23 -4.347 3.808 0.261 1.00 0.00 N ATOM 386 CA GLU A 23 -5.485 4.719 0.614 1.00 0.00 C ATOM 387 C GLU A 23 -4.949 5.859 1.481 1.00 0.00 C ATOM 388 O GLU A 23 -5.361 6.997 1.365 1.00 0.00 O ATOM 389 CB GLU A 23 -6.472 3.856 1.403 1.00 0.00 C ATOM 390 CG GLU A 23 -7.782 4.622 1.593 1.00 0.00 C ATOM 391 CD GLU A 23 -7.737 5.391 2.915 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.259 6.514 2.908 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.181 4.845 3.911 1.00 0.00 O ATOM 0 H GLU A 23 -4.462 2.838 0.555 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.964 5.159 -0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.658 2.922 0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.048 3.594 2.372 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.935 5.312 0.764 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.624 3.930 1.591 1.00 0.00 H new ATOM 400 N THR A 24 -3.997 5.548 2.323 1.00 0.00 N ATOM 401 CA THR A 24 -3.373 6.596 3.184 1.00 0.00 C ATOM 402 C THR A 24 -2.070 7.062 2.523 1.00 0.00 C ATOM 403 O THR A 24 -1.033 7.163 3.148 1.00 0.00 O ATOM 404 CB THR A 24 -3.105 5.921 4.537 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.494 6.855 5.416 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.177 4.715 4.355 1.00 0.00 C ATOM 0 H THR A 24 -3.623 4.608 2.451 1.00 0.00 H new ATOM 0 HA THR A 24 -4.007 7.472 3.316 1.00 0.00 H new ATOM 0 HB THR A 24 -4.052 5.580 4.956 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.728 7.273 4.969 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.996 4.246 5.322 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.645 3.994 3.684 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.230 5.046 3.929 1.00 0.00 H new ATOM 414 N PHE A 25 -2.139 7.323 1.248 1.00 0.00 N ATOM 415 CA PHE A 25 -0.943 7.763 0.474 1.00 0.00 C ATOM 416 C PHE A 25 -1.234 9.108 -0.183 1.00 0.00 C ATOM 417 O PHE A 25 -0.453 10.037 -0.114 1.00 0.00 O ATOM 418 CB PHE A 25 -0.786 6.665 -0.582 1.00 0.00 C ATOM 419 CG PHE A 25 0.630 6.563 -1.104 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.417 7.702 -1.306 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.131 5.305 -1.432 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.707 7.573 -1.842 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.410 5.169 -1.958 1.00 0.00 C ATOM 424 CZ PHE A 25 3.203 6.303 -2.170 1.00 0.00 C ATOM 0 H PHE A 25 -2.994 7.248 0.697 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.046 7.894 1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.082 5.708 -0.153 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.463 6.865 -1.413 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.032 8.678 -1.050 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.520 4.428 -1.276 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.317 8.450 -2.002 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.792 4.189 -2.203 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.195 6.200 -2.585 1.00 0.00 H new ATOM 434 N THR A 26 -2.364 9.203 -0.814 1.00 0.00 N ATOM 435 CA THR A 26 -2.753 10.475 -1.492 1.00 0.00 C ATOM 436 C THR A 26 -4.055 11.020 -0.899 1.00 0.00 C ATOM 437 O THR A 26 -4.788 11.740 -1.552 1.00 0.00 O ATOM 438 CB THR A 26 -2.955 10.094 -2.960 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.656 8.860 -3.037 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.594 9.954 -3.644 1.00 0.00 C ATOM 0 H THR A 26 -3.046 8.449 -0.893 1.00 0.00 H new ATOM 0 HA THR A 26 -1.999 11.253 -1.369 1.00 0.00 H new ATOM 0 HB THR A 26 -3.533 10.871 -3.461 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.787 8.616 -3.977 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.739 9.683 -4.690 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.058 10.902 -3.586 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.014 9.178 -3.145 1.00 0.00 H new ATOM 448 N GLY A 27 -4.347 10.687 0.335 1.00 0.00 N ATOM 449 CA GLY A 27 -5.601 11.187 0.975 1.00 0.00 C ATOM 450 C GLY A 27 -6.815 10.663 0.205 1.00 0.00 C ATOM 451 O GLY A 27 -7.803 11.354 0.043 1.00 0.00 O ATOM 0 H GLY A 27 -3.769 10.090 0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.647 10.859 2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.607 12.277 0.985 1.00 0.00 H new ATOM 455 N ARG A 28 -6.747 9.444 -0.269 1.00 0.00 N ATOM 456 CA ARG A 28 -7.896 8.865 -1.033 1.00 0.00 C ATOM 457 C ARG A 28 -9.149 8.822 -0.154 1.00 0.00 C ATOM 458 O ARG A 28 -10.008 9.669 -0.337 1.00 0.00 O ATOM 459 CB ARG A 28 -7.458 7.449 -1.410 1.00 0.00 C ATOM 460 CG ARG A 28 -8.379 6.901 -2.502 1.00 0.00 C ATOM 461 CD ARG A 28 -9.555 6.162 -1.858 1.00 0.00 C ATOM 462 NE ARG A 28 -9.863 5.029 -2.788 1.00 0.00 N ATOM 463 CZ ARG A 28 -10.637 4.028 -2.418 1.00 0.00 C ATOM 464 NH1 ARG A 28 -11.173 3.978 -1.219 1.00 0.00 N ATOM 465 NH2 ARG A 28 -10.878 3.062 -3.262 1.00 0.00 N ATOM 466 OXT ARG A 28 -9.229 7.941 0.688 1.00 0.00 O ATOM 0 H ARG A 28 -5.945 8.824 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.143 9.460 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.426 7.458 -1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.491 6.802 -0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.746 7.716 -3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.825 6.226 -3.154 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.294 5.796 -0.865 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.416 6.820 -1.740 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.466 5.032 -3.727 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.994 4.726 -0.549 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.768 3.192 -0.959 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.469 3.087 -4.196 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.475 2.282 -2.987 1.00 0.00 H new TER 480 ARG A 28