USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0708 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.05 K(o=-3,f=-12!) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0144) USER MOD Single : A 24 THR OG1 : rot -55:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.631 -8.259 -1.086 1.00 0.00 N ATOM 26 CA PRO A 2 9.170 -8.108 -0.873 1.00 0.00 C ATOM 27 C PRO A 2 8.672 -6.792 -1.476 1.00 0.00 C ATOM 28 O PRO A 2 9.451 -5.939 -1.858 1.00 0.00 O ATOM 29 CB PRO A 2 9.025 -8.092 0.646 1.00 0.00 C ATOM 30 CG PRO A 2 10.345 -7.615 1.159 1.00 0.00 C ATOM 31 CD PRO A 2 11.391 -8.025 0.155 1.00 0.00 C ATOM 0 HA PRO A 2 8.589 -8.900 -1.345 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.218 -7.429 0.958 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.788 -9.084 1.030 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.339 -6.533 1.287 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.558 -8.050 2.135 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.141 -7.246 0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.918 -8.924 0.474 1.00 0.00 H new ATOM 39 N TYR A 3 7.376 -6.624 -1.558 1.00 0.00 N ATOM 40 CA TYR A 3 6.808 -5.365 -2.130 1.00 0.00 C ATOM 41 C TYR A 3 7.241 -4.171 -1.273 1.00 0.00 C ATOM 42 O TYR A 3 7.867 -4.349 -0.244 1.00 0.00 O ATOM 43 CB TYR A 3 5.296 -5.574 -2.069 1.00 0.00 C ATOM 44 CG TYR A 3 4.573 -4.814 -3.158 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.093 -4.707 -4.459 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.346 -4.235 -2.852 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.375 -4.013 -5.441 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.630 -3.551 -3.828 1.00 0.00 C ATOM 49 CZ TYR A 3 3.142 -3.435 -5.125 1.00 0.00 C ATOM 50 OH TYR A 3 2.428 -2.755 -6.091 1.00 0.00 O ATOM 0 H TYR A 3 6.684 -7.308 -1.252 1.00 0.00 H new ATOM 0 HA TYR A 3 7.146 -5.158 -3.145 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.073 -6.637 -2.160 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.925 -5.253 -1.096 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.044 -5.159 -4.701 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.948 -4.317 -1.852 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.773 -3.925 -6.441 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.676 -3.108 -3.584 1.00 0.00 H new ATOM 0 HH TYR A 3 1.593 -2.417 -5.704 1.00 0.00 H new ATOM 60 N THR A 4 6.931 -2.958 -1.678 1.00 0.00 N ATOM 61 CA THR A 4 7.359 -1.776 -0.857 1.00 0.00 C ATOM 62 C THR A 4 6.560 -0.511 -1.197 1.00 0.00 C ATOM 63 O THR A 4 6.060 0.156 -0.315 1.00 0.00 O ATOM 64 CB THR A 4 8.857 -1.552 -1.174 1.00 0.00 C ATOM 65 OG1 THR A 4 9.251 -2.323 -2.306 1.00 0.00 O ATOM 66 CG2 THR A 4 9.710 -1.950 0.033 1.00 0.00 C ATOM 0 H THR A 4 6.409 -2.738 -2.526 1.00 0.00 H new ATOM 0 HA THR A 4 7.183 -1.974 0.200 1.00 0.00 H new ATOM 0 HB THR A 4 9.007 -0.496 -1.396 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.200 -2.168 -2.493 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.763 -1.790 -0.197 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.430 -1.342 0.893 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.545 -3.002 0.264 1.00 0.00 H new ATOM 74 N ALA A 5 6.461 -0.160 -2.460 1.00 0.00 N ATOM 75 CA ALA A 5 5.726 1.096 -2.859 1.00 0.00 C ATOM 76 C ALA A 5 6.447 2.319 -2.283 1.00 0.00 C ATOM 77 O ALA A 5 6.844 2.326 -1.134 1.00 0.00 O ATOM 78 CB ALA A 5 4.306 1.002 -2.268 1.00 0.00 C ATOM 0 H ALA A 5 6.858 -0.688 -3.237 1.00 0.00 H new ATOM 0 HA ALA A 5 5.688 1.197 -3.944 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.741 1.895 -2.535 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.803 0.121 -2.667 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.368 0.923 -1.183 1.00 0.00 H new ATOM 84 N ARG A 6 6.616 3.356 -3.068 1.00 0.00 N ATOM 85 CA ARG A 6 7.301 4.579 -2.558 1.00 0.00 C ATOM 86 C ARG A 6 6.389 5.280 -1.548 1.00 0.00 C ATOM 87 O ARG A 6 5.821 6.320 -1.826 1.00 0.00 O ATOM 88 CB ARG A 6 7.531 5.462 -3.787 1.00 0.00 C ATOM 89 CG ARG A 6 8.895 5.139 -4.400 1.00 0.00 C ATOM 90 CD ARG A 6 9.330 6.293 -5.304 1.00 0.00 C ATOM 91 NE ARG A 6 10.131 7.199 -4.429 1.00 0.00 N ATOM 92 CZ ARG A 6 10.358 8.455 -4.764 1.00 0.00 C ATOM 93 NH1 ARG A 6 9.895 8.965 -5.883 1.00 0.00 N ATOM 94 NH2 ARG A 6 11.062 9.210 -3.965 1.00 0.00 N ATOM 0 H ARG A 6 6.308 3.405 -4.039 1.00 0.00 H new ATOM 0 HA ARG A 6 8.241 4.356 -2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.742 5.295 -4.521 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.487 6.514 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.632 4.981 -3.613 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.839 4.214 -4.974 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.923 5.932 -6.144 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.467 6.812 -5.722 1.00 0.00 H new ATOM 0 HE ARG A 6 10.511 6.840 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.345 8.387 -6.518 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.086 9.939 -6.117 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.429 8.827 -3.094 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.245 10.183 -4.212 1.00 0.00 H new ATOM 108 N ILE A 7 6.220 4.695 -0.390 1.00 0.00 N ATOM 109 CA ILE A 7 5.315 5.290 0.636 1.00 0.00 C ATOM 110 C ILE A 7 6.062 5.605 1.935 1.00 0.00 C ATOM 111 O ILE A 7 6.189 6.749 2.328 1.00 0.00 O ATOM 112 CB ILE A 7 4.251 4.219 0.914 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.601 3.781 -0.405 1.00 0.00 C ATOM 114 CG2 ILE A 7 3.201 4.795 1.873 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.518 2.738 -0.152 1.00 0.00 C ATOM 0 H ILE A 7 6.674 3.825 -0.110 1.00 0.00 H new ATOM 0 HA ILE A 7 4.892 6.228 0.276 1.00 0.00 H new ATOM 0 HB ILE A 7 4.711 3.345 1.375 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.169 4.646 -0.908 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.360 3.370 -1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.441 4.041 2.076 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.682 5.086 2.807 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.733 5.668 1.418 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.070 2.441 -1.100 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.959 1.865 0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.750 3.161 0.496 1.00 0.00 H new ATOM 127 N LYS A 8 6.507 4.588 2.623 1.00 0.00 N ATOM 128 CA LYS A 8 7.192 4.799 3.927 1.00 0.00 C ATOM 129 C LYS A 8 8.339 3.802 4.126 1.00 0.00 C ATOM 130 O LYS A 8 8.860 3.664 5.216 1.00 0.00 O ATOM 131 CB LYS A 8 6.071 4.531 4.942 1.00 0.00 C ATOM 132 CG LYS A 8 6.554 4.792 6.380 1.00 0.00 C ATOM 133 CD LYS A 8 7.210 6.177 6.491 1.00 0.00 C ATOM 134 CE LYS A 8 7.574 6.461 7.952 1.00 0.00 C ATOM 135 NZ LYS A 8 8.965 6.994 7.910 1.00 0.00 N ATOM 0 H LYS A 8 6.424 3.613 2.334 1.00 0.00 H new ATOM 0 HA LYS A 8 7.644 5.787 4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.215 5.169 4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.732 3.499 4.850 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.712 4.727 7.069 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.267 4.022 6.675 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.104 6.217 5.869 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.529 6.943 6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.889 7.183 8.396 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.517 5.555 8.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.283 7.212 8.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.597 6.283 7.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.988 7.860 7.335 1.00 0.00 H new ATOM 149 N GLY A 9 8.713 3.076 3.101 1.00 0.00 N ATOM 150 CA GLY A 9 9.790 2.058 3.266 1.00 0.00 C ATOM 151 C GLY A 9 9.270 0.988 4.232 1.00 0.00 C ATOM 152 O GLY A 9 10.021 0.357 4.950 1.00 0.00 O ATOM 0 H GLY A 9 8.320 3.146 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.048 1.614 2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.697 2.519 3.657 1.00 0.00 H new ATOM 156 N ARG A 10 7.969 0.806 4.257 1.00 0.00 N ATOM 157 CA ARG A 10 7.355 -0.190 5.170 1.00 0.00 C ATOM 158 C ARG A 10 7.474 -1.600 4.584 1.00 0.00 C ATOM 159 O ARG A 10 7.295 -2.577 5.284 1.00 0.00 O ATOM 160 CB ARG A 10 5.872 0.248 5.281 1.00 0.00 C ATOM 161 CG ARG A 10 5.004 -0.905 5.805 1.00 0.00 C ATOM 162 CD ARG A 10 3.607 -0.383 6.150 1.00 0.00 C ATOM 163 NE ARG A 10 3.704 0.079 7.568 1.00 0.00 N ATOM 164 CZ ARG A 10 3.743 -0.779 8.569 1.00 0.00 C ATOM 165 NH1 ARG A 10 3.704 -2.075 8.366 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.823 -0.326 9.791 1.00 0.00 N ATOM 0 H ARG A 10 7.306 1.316 3.673 1.00 0.00 H new ATOM 0 HA ARG A 10 7.844 -0.225 6.144 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.790 1.105 5.950 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.508 0.569 4.305 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.934 -1.691 5.053 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.465 -1.348 6.687 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.316 0.433 5.488 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.856 -1.165 6.041 1.00 0.00 H new ATOM 0 HE ARG A 10 3.741 1.079 7.766 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.642 -2.441 7.416 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.736 -2.717 9.158 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.854 0.679 9.961 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.854 -0.977 10.575 1.00 0.00 H new ATOM 180 N THR A 11 7.730 -1.717 3.302 1.00 0.00 N ATOM 181 CA THR A 11 7.803 -3.065 2.663 1.00 0.00 C ATOM 182 C THR A 11 6.410 -3.702 2.749 1.00 0.00 C ATOM 183 O THR A 11 5.658 -3.432 3.668 1.00 0.00 O ATOM 184 CB THR A 11 8.895 -3.867 3.433 1.00 0.00 C ATOM 185 OG1 THR A 11 9.954 -4.183 2.540 1.00 0.00 O ATOM 186 CG2 THR A 11 8.325 -5.167 4.014 1.00 0.00 C ATOM 0 H THR A 11 7.892 -0.932 2.671 1.00 0.00 H new ATOM 0 HA THR A 11 8.079 -3.036 1.609 1.00 0.00 H new ATOM 0 HB THR A 11 9.257 -3.252 4.257 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.646 -4.686 3.018 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.111 -5.704 4.545 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.515 -4.932 4.705 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.943 -5.790 3.205 1.00 0.00 H new ATOM 194 N PHE A 12 6.057 -4.538 1.810 1.00 0.00 N ATOM 195 CA PHE A 12 4.710 -5.161 1.867 1.00 0.00 C ATOM 196 C PHE A 12 4.738 -6.607 1.383 1.00 0.00 C ATOM 197 O PHE A 12 5.228 -6.917 0.314 1.00 0.00 O ATOM 198 CB PHE A 12 3.844 -4.256 0.988 1.00 0.00 C ATOM 199 CG PHE A 12 3.329 -3.143 1.862 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.077 -1.969 2.040 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.112 -3.302 2.513 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.594 -0.953 2.883 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.624 -2.298 3.349 1.00 0.00 C ATOM 204 CZ PHE A 12 2.364 -1.125 3.536 1.00 0.00 C ATOM 0 H PHE A 12 6.637 -4.812 1.017 1.00 0.00 H new ATOM 0 HA PHE A 12 4.318 -5.229 2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.426 -3.855 0.158 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.017 -4.818 0.555 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.021 -1.846 1.531 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.541 -4.208 2.371 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.165 -0.048 3.027 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.676 -2.426 3.851 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.987 -0.349 4.186 1.00 0.00 H new ATOM 214 N SER A 13 4.217 -7.496 2.189 1.00 0.00 N ATOM 215 CA SER A 13 4.202 -8.940 1.818 1.00 0.00 C ATOM 216 C SER A 13 3.301 -9.161 0.605 1.00 0.00 C ATOM 217 O SER A 13 3.535 -10.056 -0.187 1.00 0.00 O ATOM 218 CB SER A 13 3.643 -9.668 3.043 1.00 0.00 C ATOM 219 OG SER A 13 4.038 -11.033 2.996 1.00 0.00 O ATOM 0 H SER A 13 3.799 -7.280 3.094 1.00 0.00 H new ATOM 0 HA SER A 13 5.194 -9.305 1.551 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.011 -9.202 3.957 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.556 -9.592 3.061 1.00 0.00 H new ATOM 0 HG SER A 13 3.684 -11.503 3.779 1.00 0.00 H new ATOM 225 N ASN A 14 2.277 -8.354 0.445 1.00 0.00 N ATOM 226 CA ASN A 14 1.377 -8.536 -0.731 1.00 0.00 C ATOM 227 C ASN A 14 0.746 -7.218 -1.179 1.00 0.00 C ATOM 228 O ASN A 14 0.458 -6.345 -0.384 1.00 0.00 O ATOM 229 CB ASN A 14 0.303 -9.533 -0.281 1.00 0.00 C ATOM 230 CG ASN A 14 -0.428 -8.998 0.953 1.00 0.00 C ATOM 231 OD1 ASN A 14 -1.181 -8.050 0.865 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.235 -9.573 2.107 1.00 0.00 N ATOM 0 H ASN A 14 2.031 -7.588 1.071 1.00 0.00 H new ATOM 0 HA ASN A 14 1.935 -8.901 -1.593 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.408 -9.703 -1.089 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.762 -10.495 -0.053 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.717 -9.226 2.936 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.398 -10.370 2.180 1.00 0.00 H new ATOM 239 N GLU A 15 0.528 -7.084 -2.467 1.00 0.00 N ATOM 240 CA GLU A 15 -0.089 -5.835 -3.011 1.00 0.00 C ATOM 241 C GLU A 15 -1.463 -5.615 -2.389 1.00 0.00 C ATOM 242 O GLU A 15 -1.912 -4.497 -2.230 1.00 0.00 O ATOM 243 CB GLU A 15 -0.207 -6.063 -4.521 1.00 0.00 C ATOM 244 CG GLU A 15 -0.761 -4.801 -5.188 1.00 0.00 C ATOM 245 CD GLU A 15 -1.432 -5.179 -6.511 1.00 0.00 C ATOM 246 OE1 GLU A 15 -2.584 -5.578 -6.474 1.00 0.00 O ATOM 247 OE2 GLU A 15 -0.783 -5.060 -7.536 1.00 0.00 O ATOM 0 H GLU A 15 0.753 -7.791 -3.167 1.00 0.00 H new ATOM 0 HA GLU A 15 0.507 -4.951 -2.786 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.769 -6.309 -4.939 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.863 -6.910 -4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.480 -4.314 -4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.043 -4.087 -5.366 1.00 0.00 H new ATOM 254 N LYS A 16 -2.123 -6.679 -2.016 1.00 0.00 N ATOM 255 CA LYS A 16 -3.465 -6.553 -1.372 1.00 0.00 C ATOM 256 C LYS A 16 -3.346 -5.666 -0.129 1.00 0.00 C ATOM 257 O LYS A 16 -4.258 -4.949 0.233 1.00 0.00 O ATOM 258 CB LYS A 16 -3.868 -7.976 -0.988 1.00 0.00 C ATOM 259 CG LYS A 16 -5.393 -8.090 -0.967 1.00 0.00 C ATOM 260 CD LYS A 16 -5.926 -7.581 0.374 1.00 0.00 C ATOM 261 CE LYS A 16 -7.243 -8.289 0.700 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.842 -9.577 1.332 1.00 0.00 N ATOM 0 H LYS A 16 -1.789 -7.636 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.206 -6.099 -2.029 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.450 -8.688 -1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.461 -8.228 -0.009 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.823 -7.511 -1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.693 -9.127 -1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.196 -7.767 1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.081 -6.503 0.331 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.855 -7.692 1.375 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.834 -8.458 -0.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.584 -10.288 1.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.950 -9.907 0.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.712 -9.436 2.354 1.00 0.00 H new ATOM 276 N GLU A 17 -2.200 -5.700 0.501 1.00 0.00 N ATOM 277 CA GLU A 17 -1.965 -4.854 1.701 1.00 0.00 C ATOM 278 C GLU A 17 -1.514 -3.471 1.247 1.00 0.00 C ATOM 279 O GLU A 17 -2.045 -2.460 1.667 1.00 0.00 O ATOM 280 CB GLU A 17 -0.838 -5.550 2.462 1.00 0.00 C ATOM 281 CG GLU A 17 -1.423 -6.355 3.622 1.00 0.00 C ATOM 282 CD GLU A 17 -0.324 -7.194 4.281 1.00 0.00 C ATOM 283 OE1 GLU A 17 0.601 -7.581 3.585 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.427 -7.436 5.472 1.00 0.00 O ATOM 0 H GLU A 17 -1.410 -6.286 0.229 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.856 -4.735 2.318 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.285 -6.208 1.792 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.130 -4.812 2.839 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.868 -5.682 4.355 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.220 -7.004 3.260 1.00 0.00 H new ATOM 291 N LEU A 18 -0.540 -3.425 0.371 1.00 0.00 N ATOM 292 CA LEU A 18 -0.044 -2.112 -0.146 1.00 0.00 C ATOM 293 C LEU A 18 -1.210 -1.358 -0.791 1.00 0.00 C ATOM 294 O LEU A 18 -1.274 -0.150 -0.752 1.00 0.00 O ATOM 295 CB LEU A 18 1.054 -2.478 -1.168 1.00 0.00 C ATOM 296 CG LEU A 18 1.546 -1.259 -1.986 1.00 0.00 C ATOM 297 CD1 LEU A 18 0.556 -0.953 -3.112 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.738 -0.012 -1.107 1.00 0.00 C ATOM 0 H LEU A 18 -0.066 -4.244 -0.009 1.00 0.00 H new ATOM 0 HA LEU A 18 0.357 -1.458 0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.900 -2.921 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.670 -3.236 -1.851 1.00 0.00 H new ATOM 0 HG LEU A 18 2.517 -1.518 -2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.909 -0.094 -3.683 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.475 -1.818 -3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.422 -0.728 -2.686 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.084 0.818 -1.723 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.790 0.253 -0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.477 -0.222 -0.334 1.00 0.00 H new ATOM 310 N ARG A 19 -2.150 -2.073 -1.360 1.00 0.00 N ATOM 311 CA ARG A 19 -3.338 -1.402 -1.980 1.00 0.00 C ATOM 312 C ARG A 19 -4.057 -0.578 -0.908 1.00 0.00 C ATOM 313 O ARG A 19 -4.288 0.606 -1.065 1.00 0.00 O ATOM 314 CB ARG A 19 -4.228 -2.542 -2.466 1.00 0.00 C ATOM 315 CG ARG A 19 -4.030 -2.750 -3.970 1.00 0.00 C ATOM 316 CD ARG A 19 -5.185 -2.095 -4.730 1.00 0.00 C ATOM 317 NE ARG A 19 -4.564 -1.491 -5.951 1.00 0.00 N ATOM 318 CZ ARG A 19 -5.303 -1.037 -6.944 1.00 0.00 C ATOM 319 NH1 ARG A 19 -6.615 -1.088 -6.905 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.716 -0.523 -7.990 1.00 0.00 N ATOM 0 H ARG A 19 -2.147 -3.091 -1.422 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.071 -0.729 -2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.987 -3.459 -1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.273 -2.315 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.081 -2.318 -4.286 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.987 -3.815 -4.199 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.946 -2.829 -4.998 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.675 -1.335 -4.121 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.548 -1.429 -6.016 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.086 -1.486 -6.093 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.163 -0.730 -7.687 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.698 -0.476 -8.032 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.275 -0.168 -8.766 1.00 0.00 H new ATOM 334 N ASP A 20 -4.378 -1.205 0.196 1.00 0.00 N ATOM 335 CA ASP A 20 -5.048 -0.475 1.315 1.00 0.00 C ATOM 336 C ASP A 20 -4.102 0.600 1.842 1.00 0.00 C ATOM 337 O ASP A 20 -4.508 1.707 2.139 1.00 0.00 O ATOM 338 CB ASP A 20 -5.317 -1.534 2.384 1.00 0.00 C ATOM 339 CG ASP A 20 -6.626 -2.258 2.067 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.699 -2.876 1.018 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.534 -2.182 2.879 1.00 0.00 O ATOM 0 H ASP A 20 -4.204 -2.195 0.371 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.971 0.018 1.009 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.494 -2.248 2.419 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.376 -1.067 3.367 1.00 0.00 H new ATOM 346 N PHE A 21 -2.836 0.284 1.930 1.00 0.00 N ATOM 347 CA PHE A 21 -1.844 1.291 2.404 1.00 0.00 C ATOM 348 C PHE A 21 -1.774 2.436 1.388 1.00 0.00 C ATOM 349 O PHE A 21 -1.514 3.573 1.729 1.00 0.00 O ATOM 350 CB PHE A 21 -0.506 0.546 2.467 1.00 0.00 C ATOM 351 CG PHE A 21 0.473 1.345 3.297 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.125 1.764 4.588 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.732 1.663 2.775 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.036 2.499 5.355 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.642 2.397 3.543 1.00 0.00 C ATOM 356 CZ PHE A 21 2.294 2.817 4.832 1.00 0.00 C ATOM 0 H PHE A 21 -2.447 -0.629 1.694 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.105 1.718 3.372 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.648 -0.443 2.903 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.112 0.398 1.462 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.847 1.520 4.991 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.001 1.342 1.780 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.768 2.821 6.351 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.614 2.640 3.141 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.996 3.386 5.423 1.00 0.00 H new ATOM 366 N LEU A 22 -2.012 2.126 0.139 1.00 0.00 N ATOM 367 CA LEU A 22 -1.973 3.168 -0.929 1.00 0.00 C ATOM 368 C LEU A 22 -3.034 4.235 -0.654 1.00 0.00 C ATOM 369 O LEU A 22 -2.867 5.392 -0.995 1.00 0.00 O ATOM 370 CB LEU A 22 -2.277 2.416 -2.235 1.00 0.00 C ATOM 371 CG LEU A 22 -1.217 2.724 -3.301 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.189 2.357 -2.790 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.537 1.900 -4.551 1.00 0.00 C ATOM 0 H LEU A 22 -2.234 1.186 -0.189 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.012 3.681 -0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.306 1.343 -2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.263 2.701 -2.603 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.231 3.790 -3.530 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.926 2.583 -3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.412 2.935 -1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.224 1.293 -2.555 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.794 2.105 -5.322 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.518 0.839 -4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.527 2.169 -4.920 1.00 0.00 H new ATOM 385 N GLU A 23 -4.119 3.853 -0.030 1.00 0.00 N ATOM 386 CA GLU A 23 -5.187 4.847 0.282 1.00 0.00 C ATOM 387 C GLU A 23 -4.647 5.841 1.306 1.00 0.00 C ATOM 388 O GLU A 23 -4.844 7.036 1.192 1.00 0.00 O ATOM 389 CB GLU A 23 -6.343 4.035 0.863 1.00 0.00 C ATOM 390 CG GLU A 23 -7.071 3.294 -0.263 1.00 0.00 C ATOM 391 CD GLU A 23 -8.311 4.087 -0.683 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.006 4.570 0.195 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.543 4.197 -1.874 1.00 0.00 O ATOM 0 H GLU A 23 -4.310 2.899 0.276 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.511 5.413 -0.591 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.967 3.322 1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.036 4.694 1.385 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.405 3.163 -1.116 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.360 2.298 0.071 1.00 0.00 H new ATOM 400 N THR A 24 -3.934 5.349 2.283 1.00 0.00 N ATOM 401 CA THR A 24 -3.332 6.254 3.307 1.00 0.00 C ATOM 402 C THR A 24 -1.879 6.519 2.918 1.00 0.00 C ATOM 403 O THR A 24 -0.970 6.386 3.715 1.00 0.00 O ATOM 404 CB THR A 24 -3.424 5.501 4.643 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.833 6.291 5.665 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.692 4.158 4.551 1.00 0.00 C ATOM 0 H THR A 24 -3.741 4.356 2.417 1.00 0.00 H new ATOM 0 HA THR A 24 -3.841 7.215 3.381 1.00 0.00 H new ATOM 0 HB THR A 24 -4.473 5.314 4.874 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.916 6.524 5.409 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.766 3.637 5.505 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.146 3.549 3.769 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.642 4.331 4.313 1.00 0.00 H new ATOM 414 N PHE A 25 -1.666 6.867 1.677 1.00 0.00 N ATOM 415 CA PHE A 25 -0.283 7.118 1.180 1.00 0.00 C ATOM 416 C PHE A 25 -0.266 8.365 0.286 1.00 0.00 C ATOM 417 O PHE A 25 0.593 9.218 0.406 1.00 0.00 O ATOM 418 CB PHE A 25 0.055 5.821 0.411 1.00 0.00 C ATOM 419 CG PHE A 25 1.132 6.027 -0.641 1.00 0.00 C ATOM 420 CD1 PHE A 25 2.231 6.862 -0.403 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.014 5.363 -1.862 1.00 0.00 C ATOM 422 CE1 PHE A 25 3.207 7.032 -1.398 1.00 0.00 C ATOM 423 CE2 PHE A 25 1.982 5.525 -2.852 1.00 0.00 C ATOM 424 CZ PHE A 25 3.083 6.362 -2.625 1.00 0.00 C ATOM 0 H PHE A 25 -2.400 6.989 0.979 1.00 0.00 H new ATOM 0 HA PHE A 25 0.448 7.322 1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.384 5.060 1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.848 5.442 -0.068 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.327 7.374 0.543 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.166 4.718 -2.042 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.053 7.679 -1.219 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.884 5.006 -3.794 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.833 6.491 -3.391 1.00 0.00 H new