USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 Set 1.1: A 13 CYS SG : rot 120:sc= -0.739 USER MOD Set 1.2: A 16 CYS SG : rot -58:sc= -0.196 USER MOD Set 1.3: A 29 HIS : no HD1:sc= 0.183 K(o=-2.2,f=-4) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -1.45 X(o=-2.2,f=-2.2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc=0.000386 USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0311) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -131:sc= -0.677 (180deg=-2.25!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.049 10.813 4.615 1.00 0.00 N ATOM 96 CA PRO A 10 1.605 10.547 3.285 1.00 0.00 C ATOM 97 C PRO A 10 2.087 9.109 3.135 1.00 0.00 C ATOM 98 O PRO A 10 2.555 8.709 2.068 1.00 0.00 O ATOM 99 CB PRO A 10 2.784 11.519 3.193 1.00 0.00 C ATOM 100 CG PRO A 10 3.179 11.770 4.607 1.00 0.00 C ATOM 101 CD PRO A 10 1.910 11.704 5.410 1.00 0.00 C ATOM 0 HA PRO A 10 0.862 10.681 2.499 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.607 11.090 2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.497 12.443 2.692 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.897 11.025 4.950 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.657 12.744 4.712 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.087 11.305 6.409 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.462 12.690 5.535 1.00 0.00 H new ATOM 109 N TYR A 11 1.971 8.335 4.208 1.00 0.00 N ATOM 110 CA TYR A 11 2.397 6.941 4.196 1.00 0.00 C ATOM 111 C TYR A 11 1.417 6.065 4.970 1.00 0.00 C ATOM 112 O TYR A 11 1.389 6.083 6.200 1.00 0.00 O ATOM 113 CB TYR A 11 3.798 6.809 4.795 1.00 0.00 C ATOM 114 CG TYR A 11 4.756 7.887 4.338 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.117 8.001 3.001 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.300 8.789 5.243 1.00 0.00 C ATOM 117 CE1 TYR A 11 5.992 8.984 2.579 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.175 9.775 4.830 1.00 0.00 C ATOM 119 CZ TYR A 11 6.518 9.868 3.497 1.00 0.00 C ATOM 120 OH TYR A 11 7.390 10.849 3.082 1.00 0.00 O ATOM 0 H TYR A 11 1.585 8.650 5.098 1.00 0.00 H new ATOM 0 HA TYR A 11 2.418 6.603 3.160 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.723 6.838 5.882 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.207 5.834 4.529 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.707 7.310 2.280 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.034 8.718 6.287 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.262 9.059 1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.588 10.469 5.547 1.00 0.00 H new ATOM 0 HH TYR A 11 7.667 11.388 3.852 1.00 0.00 H new ATOM 130 N GLU A 12 0.614 5.298 4.238 1.00 0.00 N ATOM 131 CA GLU A 12 -0.369 4.415 4.855 1.00 0.00 C ATOM 132 C GLU A 12 -0.186 2.978 4.374 1.00 0.00 C ATOM 133 O GLU A 12 -0.023 2.727 3.180 1.00 0.00 O ATOM 134 CB GLU A 12 -1.787 4.893 4.539 1.00 0.00 C ATOM 135 CG GLU A 12 -2.873 4.002 5.118 1.00 0.00 C ATOM 136 CD GLU A 12 -4.261 4.391 4.645 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.541 4.235 3.438 1.00 0.00 O ATOM 138 OE2 GLU A 12 -5.066 4.851 5.482 1.00 0.00 O ATOM 0 H GLU A 12 0.625 5.271 3.218 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.217 4.442 5.934 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.915 5.904 4.925 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.911 4.946 3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.675 2.967 4.840 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.837 4.052 6.206 1.00 0.00 H new ATOM 145 N CYS A 13 -0.214 2.038 5.313 1.00 0.00 N ATOM 146 CA CYS A 13 -0.051 0.627 4.988 1.00 0.00 C ATOM 147 C CYS A 13 -1.315 0.068 4.341 1.00 0.00 C ATOM 148 O CYS A 13 -2.385 0.061 4.949 1.00 0.00 O ATOM 149 CB CYS A 13 0.287 -0.173 6.248 1.00 0.00 C ATOM 150 SG CYS A 13 0.680 -1.924 5.935 1.00 0.00 S ATOM 0 H CYS A 13 -0.348 2.229 6.306 1.00 0.00 H new ATOM 0 HA CYS A 13 0.770 0.536 4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.136 0.295 6.746 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.556 -0.119 6.937 1.00 0.00 H new ATOM 0 HG CYS A 13 1.888 -2.177 6.343 1.00 0.00 H new ATOM 155 N SER A 14 -1.182 -0.400 3.104 1.00 0.00 N ATOM 156 CA SER A 14 -2.314 -0.958 2.372 1.00 0.00 C ATOM 157 C SER A 14 -2.474 -2.445 2.672 1.00 0.00 C ATOM 158 O SER A 14 -3.000 -3.200 1.855 1.00 0.00 O ATOM 159 CB SER A 14 -2.130 -0.746 0.868 1.00 0.00 C ATOM 160 OG SER A 14 -0.880 -1.249 0.431 1.00 0.00 O ATOM 0 H SER A 14 -0.302 -0.404 2.588 1.00 0.00 H new ATOM 0 HA SER A 14 -3.217 -0.440 2.697 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.935 -1.243 0.326 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.199 0.317 0.636 1.00 0.00 H new ATOM 0 HG SER A 14 -0.788 -1.103 -0.534 1.00 0.00 H new ATOM 166 N GLU A 15 -2.017 -2.858 3.850 1.00 0.00 N ATOM 167 CA GLU A 15 -2.109 -4.255 4.257 1.00 0.00 C ATOM 168 C GLU A 15 -2.975 -4.402 5.505 1.00 0.00 C ATOM 169 O GLU A 15 -3.738 -5.360 5.635 1.00 0.00 O ATOM 170 CB GLU A 15 -0.714 -4.825 4.522 1.00 0.00 C ATOM 171 CG GLU A 15 0.226 -4.712 3.333 1.00 0.00 C ATOM 172 CD GLU A 15 0.114 -5.892 2.387 1.00 0.00 C ATOM 173 OE1 GLU A 15 -0.292 -6.982 2.842 1.00 0.00 O ATOM 174 OE2 GLU A 15 0.432 -5.725 1.191 1.00 0.00 O ATOM 0 H GLU A 15 -1.580 -2.246 4.539 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.574 -4.813 3.445 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.274 -4.305 5.373 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.807 -5.874 4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.009 -3.793 2.789 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.252 -4.635 3.692 1.00 0.00 H new ATOM 181 N CYS A 16 -2.852 -3.447 6.420 1.00 0.00 N ATOM 182 CA CYS A 16 -3.622 -3.469 7.658 1.00 0.00 C ATOM 183 C CYS A 16 -4.513 -2.235 7.765 1.00 0.00 C ATOM 184 O CYS A 16 -5.675 -2.328 8.160 1.00 0.00 O ATOM 185 CB CYS A 16 -2.684 -3.540 8.865 1.00 0.00 C ATOM 186 SG CYS A 16 -1.493 -2.166 8.964 1.00 0.00 S ATOM 0 H CYS A 16 -2.226 -2.647 6.328 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.257 -4.355 7.647 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.282 -3.554 9.776 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.135 -4.481 8.830 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.770 -2.139 7.884 1.00 0.00 H new ATOM 191 N GLY A 17 -3.961 -1.079 7.411 1.00 0.00 N ATOM 192 CA GLY A 17 -4.719 0.157 7.474 1.00 0.00 C ATOM 193 C GLY A 17 -4.117 1.158 8.439 1.00 0.00 C ATOM 194 O GLY A 17 -4.821 2.009 8.983 1.00 0.00 O ATOM 0 H GLY A 17 -3.001 -0.976 7.081 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.768 0.600 6.479 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.743 -0.063 7.776 1.00 0.00 H new ATOM 198 N LYS A 18 -2.810 1.057 8.655 1.00 0.00 N ATOM 199 CA LYS A 18 -2.111 1.960 9.561 1.00 0.00 C ATOM 200 C LYS A 18 -1.512 3.139 8.800 1.00 0.00 C ATOM 201 O LYS A 18 -1.411 3.111 7.574 1.00 0.00 O ATOM 202 CB LYS A 18 -1.008 1.210 10.311 1.00 0.00 C ATOM 203 CG LYS A 18 -0.702 1.790 11.682 1.00 0.00 C ATOM 204 CD LYS A 18 0.202 0.871 12.487 1.00 0.00 C ATOM 205 CE LYS A 18 -0.600 -0.172 13.249 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.261 0.406 14.452 1.00 0.00 N ATOM 0 H LYS A 18 -2.213 0.358 8.214 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.834 2.344 10.280 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.302 0.167 10.425 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.099 1.221 9.710 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.224 2.763 11.568 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.633 1.953 12.225 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.905 0.374 11.819 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.792 1.462 13.188 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.355 -0.601 12.591 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.058 -0.986 13.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.669 -0.360 15.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.560 0.926 15.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.016 1.056 14.154 1.00 0.00 H new ATOM 220 N ALA A 19 -1.115 4.172 9.536 1.00 0.00 N ATOM 221 CA ALA A 19 -0.523 5.358 8.930 1.00 0.00 C ATOM 222 C ALA A 19 0.685 5.838 9.729 1.00 0.00 C ATOM 223 O ALA A 19 0.643 5.902 10.958 1.00 0.00 O ATOM 224 CB ALA A 19 -1.559 6.467 8.820 1.00 0.00 C ATOM 0 H ALA A 19 -1.193 4.211 10.552 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.182 5.093 7.929 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.103 7.347 8.366 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.390 6.128 8.201 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.927 6.721 9.814 1.00 0.00 H new ATOM 230 N PHE A 20 1.760 6.172 9.023 1.00 0.00 N ATOM 231 CA PHE A 20 2.980 6.644 9.666 1.00 0.00 C ATOM 232 C PHE A 20 3.369 8.026 9.149 1.00 0.00 C ATOM 233 O PHE A 20 3.035 8.395 8.024 1.00 0.00 O ATOM 234 CB PHE A 20 4.124 5.657 9.425 1.00 0.00 C ATOM 235 CG PHE A 20 3.779 4.240 9.787 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.954 3.484 8.970 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.279 3.665 10.944 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.635 2.180 9.299 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.964 2.362 11.279 1.00 0.00 C ATOM 240 CZ PHE A 20 3.140 1.619 10.456 1.00 0.00 C ATOM 0 H PHE A 20 1.811 6.124 8.005 1.00 0.00 H new ATOM 0 HA PHE A 20 2.791 6.716 10.737 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.411 5.696 8.374 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.992 5.971 10.005 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.555 3.919 8.065 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.922 4.242 11.592 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.992 1.601 8.653 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.361 1.925 12.183 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.891 0.601 10.717 1.00 0.00 H new ATOM 250 N ASN A 21 4.077 8.785 9.979 1.00 0.00 N ATOM 251 CA ASN A 21 4.510 10.127 9.606 1.00 0.00 C ATOM 252 C ASN A 21 5.633 10.069 8.576 1.00 0.00 C ATOM 253 O ASN A 21 5.639 10.826 7.605 1.00 0.00 O ATOM 254 CB ASN A 21 4.977 10.896 10.844 1.00 0.00 C ATOM 255 CG ASN A 21 3.829 11.556 11.582 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.222 10.957 12.470 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.525 12.796 11.216 1.00 0.00 N ATOM 0 H ASN A 21 4.363 8.494 10.914 1.00 0.00 H new ATOM 0 HA ASN A 21 3.661 10.647 9.162 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.494 10.214 11.518 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.698 11.657 10.545 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.761 13.291 11.676 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.056 13.253 10.475 1.00 0.00 H new ATOM 264 N ARG A 22 6.583 9.165 8.794 1.00 0.00 N ATOM 265 CA ARG A 22 7.712 9.008 7.884 1.00 0.00 C ATOM 266 C ARG A 22 7.513 7.800 6.974 1.00 0.00 C ATOM 267 O ARG A 22 6.771 6.874 7.305 1.00 0.00 O ATOM 268 CB ARG A 22 9.013 8.856 8.674 1.00 0.00 C ATOM 269 CG ARG A 22 9.521 10.159 9.268 1.00 0.00 C ATOM 270 CD ARG A 22 10.815 9.953 10.040 1.00 0.00 C ATOM 271 NE ARG A 22 11.207 11.149 10.781 1.00 0.00 N ATOM 272 CZ ARG A 22 12.000 11.126 11.846 1.00 0.00 C ATOM 273 NH1 ARG A 22 12.485 9.975 12.292 1.00 0.00 N ATOM 274 NH2 ARG A 22 12.311 12.257 12.467 1.00 0.00 N ATOM 0 H ARG A 22 6.593 8.530 9.592 1.00 0.00 H new ATOM 0 HA ARG A 22 7.774 9.902 7.264 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.858 8.136 9.478 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.780 8.442 8.019 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.683 10.884 8.471 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.764 10.578 9.931 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.695 9.120 10.733 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.611 9.679 9.347 1.00 0.00 H new ATOM 0 HE ARG A 22 10.852 12.051 10.463 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.249 9.104 11.817 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.094 9.961 13.110 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.941 13.144 12.126 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.920 12.239 13.285 1.00 0.00 H new ATOM 288 N LYS A 23 8.180 7.815 5.824 1.00 0.00 N ATOM 289 CA LYS A 23 8.078 6.722 4.865 1.00 0.00 C ATOM 290 C LYS A 23 8.798 5.479 5.378 1.00 0.00 C ATOM 291 O LYS A 23 8.254 4.375 5.341 1.00 0.00 O ATOM 292 CB LYS A 23 8.664 7.144 3.516 1.00 0.00 C ATOM 293 CG LYS A 23 8.713 6.019 2.496 1.00 0.00 C ATOM 294 CD LYS A 23 7.427 5.940 1.691 1.00 0.00 C ATOM 295 CE LYS A 23 6.409 5.025 2.356 1.00 0.00 C ATOM 296 NZ LYS A 23 5.308 4.652 1.426 1.00 0.00 N ATOM 0 H LYS A 23 8.797 8.573 5.534 1.00 0.00 H new ATOM 0 HA LYS A 23 7.023 6.482 4.737 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.070 7.964 3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.673 7.527 3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.556 6.174 1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.883 5.071 3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.003 6.938 1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.646 5.574 0.688 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.908 4.122 2.709 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.992 5.522 3.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.392 4.804 1.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.362 5.241 0.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.400 3.650 1.163 1.00 0.00 H new ATOM 310 N ASP A 24 10.022 5.667 5.859 1.00 0.00 N ATOM 311 CA ASP A 24 10.816 4.561 6.382 1.00 0.00 C ATOM 312 C ASP A 24 10.036 3.784 7.438 1.00 0.00 C ATOM 313 O ASP A 24 9.988 2.555 7.408 1.00 0.00 O ATOM 314 CB ASP A 24 12.125 5.081 6.978 1.00 0.00 C ATOM 315 CG ASP A 24 13.005 3.966 7.505 1.00 0.00 C ATOM 316 OD1 ASP A 24 12.938 2.846 6.955 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.762 4.212 8.467 1.00 0.00 O ATOM 0 H ASP A 24 10.486 6.575 5.898 1.00 0.00 H new ATOM 0 HA ASP A 24 11.044 3.888 5.556 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.670 5.641 6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.901 5.776 7.787 1.00 0.00 H new ATOM 322 N GLN A 25 9.427 4.510 8.370 1.00 0.00 N ATOM 323 CA GLN A 25 8.650 3.888 9.436 1.00 0.00 C ATOM 324 C GLN A 25 7.672 2.864 8.870 1.00 0.00 C ATOM 325 O GLN A 25 7.535 1.761 9.401 1.00 0.00 O ATOM 326 CB GLN A 25 7.891 4.952 10.230 1.00 0.00 C ATOM 327 CG GLN A 25 8.763 5.715 11.213 1.00 0.00 C ATOM 328 CD GLN A 25 7.956 6.585 12.157 1.00 0.00 C ATOM 329 OE1 GLN A 25 6.938 7.160 11.772 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.407 6.685 13.402 1.00 0.00 N ATOM 0 H GLN A 25 9.457 5.529 8.409 1.00 0.00 H new ATOM 0 HA GLN A 25 9.342 3.373 10.102 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.439 5.659 9.534 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.076 4.475 10.774 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.354 5.007 11.794 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.465 6.339 10.661 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.256 6.191 13.678 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.905 7.256 14.082 1.00 0.00 H new ATOM 339 N LEU A 26 6.992 3.236 7.791 1.00 0.00 N ATOM 340 CA LEU A 26 6.025 2.349 7.153 1.00 0.00 C ATOM 341 C LEU A 26 6.725 1.165 6.493 1.00 0.00 C ATOM 342 O LEU A 26 6.311 0.017 6.658 1.00 0.00 O ATOM 343 CB LEU A 26 5.208 3.118 6.113 1.00 0.00 C ATOM 344 CG LEU A 26 4.328 2.272 5.192 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.099 1.775 5.938 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.920 3.070 3.963 1.00 0.00 C ATOM 0 H LEU A 26 7.092 4.145 7.340 1.00 0.00 H new ATOM 0 HA LEU A 26 5.355 1.967 7.923 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.571 3.832 6.636 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.895 3.696 5.495 1.00 0.00 H new ATOM 0 HG LEU A 26 4.905 1.407 4.864 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.484 1.175 5.267 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.410 1.166 6.787 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.521 2.627 6.295 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.294 2.452 3.319 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.362 3.954 4.272 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.811 3.377 3.416 1.00 0.00 H new ATOM 358 N ILE A 27 7.787 1.452 5.748 1.00 0.00 N ATOM 359 CA ILE A 27 8.545 0.410 5.067 1.00 0.00 C ATOM 360 C ILE A 27 8.936 -0.705 6.031 1.00 0.00 C ATOM 361 O ILE A 27 8.624 -1.874 5.804 1.00 0.00 O ATOM 362 CB ILE A 27 9.818 0.977 4.412 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.453 2.018 3.352 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.644 -0.144 3.799 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.639 2.810 2.848 1.00 0.00 C ATOM 0 H ILE A 27 8.142 2.397 5.601 1.00 0.00 H new ATOM 0 HA ILE A 27 7.896 0.004 4.290 1.00 0.00 H new ATOM 0 HB ILE A 27 10.417 1.464 5.181 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.978 1.515 2.510 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.718 2.706 3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.540 0.274 3.340 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.931 -0.852 4.577 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.054 -0.658 3.040 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.305 3.528 2.099 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.102 3.341 3.680 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.366 2.132 2.401 1.00 0.00 H new ATOM 377 N SER A 28 9.620 -0.335 7.109 1.00 0.00 N ATOM 378 CA SER A 28 10.056 -1.304 8.108 1.00 0.00 C ATOM 379 C SER A 28 8.871 -2.103 8.643 1.00 0.00 C ATOM 380 O SER A 28 8.985 -3.299 8.911 1.00 0.00 O ATOM 381 CB SER A 28 10.769 -0.594 9.261 1.00 0.00 C ATOM 382 OG SER A 28 12.111 -0.292 8.921 1.00 0.00 O ATOM 0 H SER A 28 9.884 0.629 7.313 1.00 0.00 H new ATOM 0 HA SER A 28 10.751 -1.994 7.630 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.238 0.325 9.511 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.749 -1.225 10.149 1.00 0.00 H new ATOM 0 HG SER A 28 12.545 0.163 9.673 1.00 0.00 H new ATOM 388 N HIS A 29 7.733 -1.432 8.795 1.00 0.00 N ATOM 389 CA HIS A 29 6.526 -2.079 9.298 1.00 0.00 C ATOM 390 C HIS A 29 5.986 -3.082 8.284 1.00 0.00 C ATOM 391 O HIS A 29 5.586 -4.189 8.645 1.00 0.00 O ATOM 392 CB HIS A 29 5.458 -1.033 9.617 1.00 0.00 C ATOM 393 CG HIS A 29 4.069 -1.592 9.666 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.592 -2.331 10.727 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.052 -1.514 8.776 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.342 -2.685 10.488 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.990 -2.201 9.310 1.00 0.00 N ATOM 0 H HIS A 29 7.622 -0.442 8.577 1.00 0.00 H new ATOM 0 HA HIS A 29 6.783 -2.615 10.212 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.689 -0.571 10.577 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.497 -0.244 8.866 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.072 -1.006 7.823 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.715 -3.270 11.144 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.078 -2.319 8.869 1.00 0.00 H new ATOM 405 N GLN A 30 5.976 -2.687 7.015 1.00 0.00 N ATOM 406 CA GLN A 30 5.483 -3.552 5.950 1.00 0.00 C ATOM 407 C GLN A 30 6.123 -4.934 6.030 1.00 0.00 C ATOM 408 O GLN A 30 5.565 -5.917 5.542 1.00 0.00 O ATOM 409 CB GLN A 30 5.764 -2.926 4.583 1.00 0.00 C ATOM 410 CG GLN A 30 4.881 -1.729 4.269 1.00 0.00 C ATOM 411 CD GLN A 30 4.991 -1.286 2.823 1.00 0.00 C ATOM 412 OE1 GLN A 30 6.090 -1.080 2.307 1.00 0.00 O ATOM 413 NE2 GLN A 30 3.850 -1.138 2.160 1.00 0.00 N ATOM 0 H GLN A 30 6.304 -1.774 6.700 1.00 0.00 H new ATOM 0 HA GLN A 30 4.406 -3.662 6.077 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.809 -2.617 4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.625 -3.682 3.811 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.844 -1.980 4.490 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.155 -0.899 4.921 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.962 -1.320 2.627 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.862 -0.843 1.184 1.00 0.00 H new ATOM 422 N ARG A 31 7.297 -5.002 6.650 1.00 0.00 N ATOM 423 CA ARG A 31 8.014 -6.263 6.793 1.00 0.00 C ATOM 424 C ARG A 31 7.148 -7.304 7.498 1.00 0.00 C ATOM 425 O ARG A 31 7.271 -8.503 7.247 1.00 0.00 O ATOM 426 CB ARG A 31 9.312 -6.051 7.573 1.00 0.00 C ATOM 427 CG ARG A 31 10.261 -5.060 6.918 1.00 0.00 C ATOM 428 CD ARG A 31 11.538 -4.894 7.728 1.00 0.00 C ATOM 429 NE ARG A 31 12.681 -4.554 6.884 1.00 0.00 N ATOM 430 CZ ARG A 31 13.944 -4.750 7.244 1.00 0.00 C ATOM 431 NH1 ARG A 31 14.225 -5.281 8.426 1.00 0.00 N ATOM 432 NH2 ARG A 31 14.929 -4.415 6.420 1.00 0.00 N ATOM 0 H ARG A 31 7.772 -4.198 7.061 1.00 0.00 H new ATOM 0 HA ARG A 31 8.254 -6.631 5.795 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.070 -5.701 8.576 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.820 -7.009 7.684 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.508 -5.401 5.913 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.766 -4.094 6.814 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.394 -4.114 8.475 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.748 -5.818 8.268 1.00 0.00 H new ATOM 0 HE ARG A 31 12.499 -4.144 5.968 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.470 -5.540 9.061 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.196 -5.431 8.700 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.716 -4.007 5.510 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.899 -4.566 6.697 1.00 0.00 H new ATOM 446 N THR A 32 6.273 -6.836 8.382 1.00 0.00 N ATOM 447 CA THR A 32 5.388 -7.725 9.125 1.00 0.00 C ATOM 448 C THR A 32 4.337 -8.344 8.211 1.00 0.00 C ATOM 449 O THR A 32 3.724 -9.357 8.550 1.00 0.00 O ATOM 450 CB THR A 32 4.680 -6.982 10.274 1.00 0.00 C ATOM 451 OG1 THR A 32 3.948 -7.911 11.081 1.00 0.00 O ATOM 452 CG2 THR A 32 3.736 -5.920 9.731 1.00 0.00 C ATOM 0 H THR A 32 6.158 -5.846 8.601 1.00 0.00 H new ATOM 0 HA THR A 32 6.012 -8.515 9.543 1.00 0.00 H new ATOM 0 HB THR A 32 5.440 -6.493 10.883 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.502 -7.431 11.810 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.248 -5.409 10.561 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.301 -5.198 9.142 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.982 -6.391 9.101 1.00 0.00 H new ATOM 460 N HIS A 33 4.133 -7.729 7.050 1.00 0.00 N ATOM 461 CA HIS A 33 3.155 -8.221 6.086 1.00 0.00 C ATOM 462 C HIS A 33 3.835 -9.037 4.991 1.00 0.00 C ATOM 463 O HIS A 33 3.530 -10.213 4.799 1.00 0.00 O ATOM 464 CB HIS A 33 2.386 -7.054 5.466 1.00 0.00 C ATOM 465 CG HIS A 33 1.526 -6.316 6.445 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.410 -6.871 7.034 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.626 -5.060 6.940 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.142 -5.987 7.847 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.577 -4.880 7.809 1.00 0.00 N ATOM 0 H HIS A 33 4.632 -6.890 6.754 1.00 0.00 H new ATOM 0 HA HIS A 33 2.454 -8.867 6.614 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.096 -6.357 5.021 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.760 -7.431 4.657 1.00 0.00 H new ATOM 0 HD1 HIS A 33 0.064 -7.816 6.868 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.388 -4.335 6.697 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.030 -6.143 8.441 1.00 0.00 H new