USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 311 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 21 THR OG1 : rot 38:sc= 1.23 USER MOD Set 1.2: A 39 SER OG : rot 140:sc= 1.11 USER MOD Single : A 7 LYS NZ :NH3+ -145:sc= -0.637 (180deg=-1.28) USER MOD Single : A 8 TYR OH : rot -134:sc= 0.325 USER MOD Single : A 9 LYS NZ :NH3+ 168:sc= -0.51 (180deg=-0.604) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00817 X(o=-0.0082,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0796 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc=-0.00345 (180deg=-0.0952) USER MOD Single : A 19 THR OG1 : rot -4:sc= 0.478! USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.314 X(o=-0.31,f=-0.077) USER MOD Single : A 38 LYS NZ :NH3+ -109:sc= -0.177 (180deg=-2.26!) USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 6 -6.670 6.814 -2.137 1.00 0.00 N ATOM 97 CA ALA A 6 -6.430 7.399 -3.451 1.00 0.00 C ATOM 98 C ALA A 6 -5.776 6.388 -4.386 1.00 0.00 C ATOM 99 O ALA A 6 -5.780 5.188 -4.114 1.00 0.00 O ATOM 100 CB ALA A 6 -5.566 8.645 -3.323 1.00 0.00 C ATOM 0 HA ALA A 6 -7.391 7.682 -3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.394 9.072 -4.311 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.074 9.377 -2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.610 8.380 -2.871 1.00 0.00 H new ATOM 106 N LYS A 7 -5.209 6.874 -5.488 1.00 0.00 N ATOM 107 CA LYS A 7 -4.552 5.997 -6.447 1.00 0.00 C ATOM 108 C LYS A 7 -3.043 6.027 -6.254 1.00 0.00 C ATOM 109 O LYS A 7 -2.430 7.092 -6.204 1.00 0.00 O ATOM 110 CB LYS A 7 -4.904 6.403 -7.880 1.00 0.00 C ATOM 111 CG LYS A 7 -4.198 5.572 -8.950 1.00 0.00 C ATOM 112 CD LYS A 7 -2.767 6.046 -9.209 1.00 0.00 C ATOM 113 CE LYS A 7 -2.674 7.560 -9.348 1.00 0.00 C ATOM 114 NZ LYS A 7 -3.753 8.109 -10.217 1.00 0.00 N ATOM 0 H LYS A 7 -5.192 7.863 -5.736 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.908 4.981 -6.274 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.982 6.315 -8.018 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.649 7.453 -8.023 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.181 4.527 -8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.767 5.621 -9.878 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.125 5.719 -8.391 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.390 5.576 -10.118 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.735 8.019 -8.361 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.703 7.827 -9.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.385 8.917 -10.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.079 7.371 -10.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.549 8.423 -9.626 1.00 0.00 H new ATOM 128 N TYR A 8 -2.463 4.841 -6.158 1.00 0.00 N ATOM 129 CA TYR A 8 -1.032 4.674 -5.979 1.00 0.00 C ATOM 130 C TYR A 8 -0.595 3.343 -6.574 1.00 0.00 C ATOM 131 O TYR A 8 -1.430 2.521 -6.946 1.00 0.00 O ATOM 132 CB TYR A 8 -0.661 4.754 -4.497 1.00 0.00 C ATOM 133 CG TYR A 8 -0.709 6.161 -3.945 1.00 0.00 C ATOM 134 CD1 TYR A 8 -0.275 7.239 -4.707 1.00 0.00 C ATOM 135 CD2 TYR A 8 -1.194 6.415 -2.669 1.00 0.00 C ATOM 136 CE1 TYR A 8 -0.323 8.527 -4.215 1.00 0.00 C ATOM 137 CE2 TYR A 8 -1.247 7.702 -2.168 1.00 0.00 C ATOM 138 CZ TYR A 8 -0.811 8.755 -2.946 1.00 0.00 C ATOM 139 OH TYR A 8 -0.861 10.038 -2.452 1.00 0.00 O ATOM 0 H TYR A 8 -2.977 3.961 -6.203 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.512 5.480 -6.497 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.341 4.123 -3.925 1.00 0.00 H new ATOM 0 HB3 TYR A 8 0.342 4.350 -4.358 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.107 7.065 -5.702 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.536 5.593 -2.058 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.020 9.353 -4.821 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.627 7.882 -1.173 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.503 10.052 -1.540 1.00 0.00 H new ATOM 149 N LYS A 9 0.705 3.129 -6.677 1.00 0.00 N ATOM 150 CA LYS A 9 1.214 1.888 -7.241 1.00 0.00 C ATOM 151 C LYS A 9 2.010 1.110 -6.199 1.00 0.00 C ATOM 152 O LYS A 9 2.934 1.635 -5.578 1.00 0.00 O ATOM 153 CB LYS A 9 2.071 2.192 -8.468 1.00 0.00 C ATOM 154 CG LYS A 9 1.903 1.194 -9.603 1.00 0.00 C ATOM 155 CD LYS A 9 2.186 -0.231 -9.154 1.00 0.00 C ATOM 156 CE LYS A 9 0.919 -1.069 -9.130 1.00 0.00 C ATOM 157 NZ LYS A 9 0.356 -1.260 -10.496 1.00 0.00 N ATOM 0 H LYS A 9 1.423 3.791 -6.381 1.00 0.00 H new ATOM 0 HA LYS A 9 0.373 1.267 -7.548 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.822 3.188 -8.834 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.119 2.214 -8.170 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.887 1.256 -9.993 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.575 1.457 -10.420 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.913 -0.688 -9.826 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.634 -0.218 -8.160 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.135 -2.041 -8.687 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.176 -0.587 -8.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.380 -1.994 -10.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.059 -0.366 -10.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.113 -1.553 -11.146 1.00 0.00 H new ATOM 171 N PHE A 10 1.620 -0.146 -6.007 1.00 0.00 N ATOM 172 CA PHE A 10 2.258 -1.022 -5.032 1.00 0.00 C ATOM 173 C PHE A 10 1.947 -2.479 -5.358 1.00 0.00 C ATOM 174 O PHE A 10 1.132 -2.759 -6.232 1.00 0.00 O ATOM 175 CB PHE A 10 1.766 -0.681 -3.615 1.00 0.00 C ATOM 176 CG PHE A 10 0.746 -1.650 -3.067 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.311 -2.082 -3.853 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.856 -2.139 -1.777 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.236 -2.981 -3.365 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.066 -3.042 -1.283 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.113 -3.462 -2.079 1.00 0.00 C ATOM 0 H PHE A 10 0.855 -0.584 -6.521 1.00 0.00 H new ATOM 0 HA PHE A 10 3.337 -0.873 -5.075 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.623 -0.652 -2.942 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.333 0.319 -3.623 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.412 -1.709 -4.862 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.672 -1.811 -1.149 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.055 -3.307 -3.989 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.032 -3.419 -0.276 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.835 -4.167 -1.694 1.00 0.00 H new ATOM 191 N THR A 11 2.575 -3.400 -4.637 1.00 0.00 N ATOM 192 CA THR A 11 2.329 -4.822 -4.847 1.00 0.00 C ATOM 193 C THR A 11 1.654 -5.438 -3.621 1.00 0.00 C ATOM 194 O THR A 11 2.263 -5.550 -2.557 1.00 0.00 O ATOM 195 CB THR A 11 3.640 -5.552 -5.144 1.00 0.00 C ATOM 196 OG1 THR A 11 4.359 -4.892 -6.171 1.00 0.00 O ATOM 197 CG2 THR A 11 3.441 -6.989 -5.574 1.00 0.00 C ATOM 0 H THR A 11 3.255 -3.190 -3.906 1.00 0.00 H new ATOM 0 HA THR A 11 1.663 -4.930 -5.703 1.00 0.00 H new ATOM 0 HB THR A 11 4.194 -5.544 -4.205 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.195 -5.372 -6.346 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.410 -7.448 -5.769 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.932 -7.539 -4.782 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.837 -7.017 -6.481 1.00 0.00 H new ATOM 205 N ASP A 12 0.393 -5.840 -3.779 1.00 0.00 N ATOM 206 CA ASP A 12 -0.367 -6.451 -2.688 1.00 0.00 C ATOM 207 C ASP A 12 0.383 -7.646 -2.110 1.00 0.00 C ATOM 208 O ASP A 12 1.326 -8.151 -2.720 1.00 0.00 O ATOM 209 CB ASP A 12 -1.742 -6.897 -3.189 1.00 0.00 C ATOM 210 CG ASP A 12 -2.709 -7.175 -2.055 1.00 0.00 C ATOM 211 OD1 ASP A 12 -3.235 -6.204 -1.472 1.00 0.00 O ATOM 212 OD2 ASP A 12 -2.939 -8.364 -1.749 1.00 0.00 O ATOM 0 H ASP A 12 -0.125 -5.753 -4.654 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.494 -5.706 -1.902 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.158 -6.125 -3.836 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.630 -7.795 -3.796 1.00 0.00 H new ATOM 217 N VAL A 13 -0.041 -8.100 -0.935 1.00 0.00 N ATOM 218 CA VAL A 13 0.595 -9.241 -0.286 1.00 0.00 C ATOM 219 C VAL A 13 0.575 -10.470 -1.184 1.00 0.00 C ATOM 220 O VAL A 13 1.360 -11.400 -1.002 1.00 0.00 O ATOM 221 CB VAL A 13 -0.083 -9.584 1.053 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.560 -9.874 0.827 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.614 -10.768 1.714 1.00 0.00 C ATOM 0 H VAL A 13 -0.820 -7.697 -0.414 1.00 0.00 H new ATOM 0 HA VAL A 13 1.629 -8.953 -0.094 1.00 0.00 H new ATOM 0 HB VAL A 13 0.001 -8.729 1.724 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.033 -10.116 1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.041 -8.996 0.395 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.665 -10.718 0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.123 -10.998 2.659 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.560 -11.636 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.659 -10.518 1.899 1.00 0.00 H new ATOM 233 N ASN A 14 -0.334 -10.471 -2.145 1.00 0.00 N ATOM 234 CA ASN A 14 -0.472 -11.584 -3.066 1.00 0.00 C ATOM 235 C ASN A 14 0.193 -11.293 -4.412 1.00 0.00 C ATOM 236 O ASN A 14 0.265 -12.167 -5.276 1.00 0.00 O ATOM 237 CB ASN A 14 -1.950 -11.881 -3.256 1.00 0.00 C ATOM 238 CG ASN A 14 -2.243 -13.368 -3.312 1.00 0.00 C ATOM 239 OD1 ASN A 14 -2.635 -13.897 -4.351 1.00 0.00 O ATOM 240 ND2 ASN A 14 -2.054 -14.049 -2.187 1.00 0.00 N ATOM 0 H ASN A 14 -0.991 -9.708 -2.307 1.00 0.00 H new ATOM 0 HA ASN A 14 0.033 -12.453 -2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.515 -11.434 -2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.296 -11.411 -4.177 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.235 -15.052 -2.162 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.728 -13.568 -1.349 1.00 0.00 H new ATOM 247 N GLY A 15 0.681 -10.067 -4.587 1.00 0.00 N ATOM 248 CA GLY A 15 1.333 -9.701 -5.832 1.00 0.00 C ATOM 249 C GLY A 15 0.494 -8.772 -6.693 1.00 0.00 C ATOM 250 O GLY A 15 0.930 -8.354 -7.766 1.00 0.00 O ATOM 0 H GLY A 15 0.636 -9.323 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.285 -9.219 -5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.558 -10.606 -6.397 1.00 0.00 H new ATOM 254 N GLU A 16 -0.709 -8.443 -6.228 1.00 0.00 N ATOM 255 CA GLU A 16 -1.595 -7.555 -6.973 1.00 0.00 C ATOM 256 C GLU A 16 -1.027 -6.140 -7.020 1.00 0.00 C ATOM 257 O GLU A 16 -0.969 -5.450 -6.003 1.00 0.00 O ATOM 258 CB GLU A 16 -2.988 -7.538 -6.339 1.00 0.00 C ATOM 259 CG GLU A 16 -3.506 -8.919 -5.972 1.00 0.00 C ATOM 260 CD GLU A 16 -4.971 -8.907 -5.584 1.00 0.00 C ATOM 261 OE1 GLU A 16 -5.406 -7.932 -4.937 1.00 0.00 O ATOM 262 OE2 GLU A 16 -5.684 -9.874 -5.928 1.00 0.00 O ATOM 0 H GLU A 16 -1.090 -8.777 -5.343 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.674 -7.931 -7.993 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.963 -6.919 -5.443 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.687 -7.069 -7.031 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.363 -9.593 -6.817 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.918 -9.316 -5.144 1.00 0.00 H new ATOM 269 N THR A 17 -0.602 -5.716 -8.207 1.00 0.00 N ATOM 270 CA THR A 17 -0.031 -4.385 -8.382 1.00 0.00 C ATOM 271 C THR A 17 -1.123 -3.341 -8.609 1.00 0.00 C ATOM 272 O THR A 17 -1.513 -3.079 -9.746 1.00 0.00 O ATOM 273 CB THR A 17 0.952 -4.378 -9.557 1.00 0.00 C ATOM 274 OG1 THR A 17 0.896 -5.602 -10.269 1.00 0.00 O ATOM 275 CG2 THR A 17 2.388 -4.159 -9.133 1.00 0.00 C ATOM 0 H THR A 17 -0.642 -6.274 -9.060 1.00 0.00 H new ATOM 0 HA THR A 17 0.503 -4.127 -7.467 1.00 0.00 H new ATOM 0 HB THR A 17 0.643 -3.543 -10.186 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.530 -5.575 -11.016 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.032 -4.165 -10.012 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.475 -3.198 -8.626 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.693 -4.956 -8.455 1.00 0.00 H new ATOM 283 N LYS A 18 -1.620 -2.751 -7.522 1.00 0.00 N ATOM 284 CA LYS A 18 -2.672 -1.743 -7.623 1.00 0.00 C ATOM 285 C LYS A 18 -2.472 -0.606 -6.619 1.00 0.00 C ATOM 286 O LYS A 18 -1.369 -0.382 -6.124 1.00 0.00 O ATOM 287 CB LYS A 18 -4.040 -2.395 -7.413 1.00 0.00 C ATOM 288 CG LYS A 18 -5.010 -2.118 -8.551 1.00 0.00 C ATOM 289 CD LYS A 18 -4.542 -2.754 -9.853 1.00 0.00 C ATOM 290 CE LYS A 18 -4.216 -4.231 -9.675 1.00 0.00 C ATOM 291 NZ LYS A 18 -5.361 -4.988 -9.098 1.00 0.00 N ATOM 0 H LYS A 18 -1.314 -2.952 -6.570 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.622 -1.311 -8.622 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.911 -3.472 -7.307 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.470 -2.032 -6.480 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.996 -2.503 -8.291 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.114 -1.042 -8.688 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.317 -2.641 -10.612 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.660 -2.228 -10.218 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.945 -4.662 -10.639 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.348 -4.335 -9.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.157 -6.007 -9.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.506 -4.699 -8.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.221 -4.788 -9.647 1.00 0.00 H new ATOM 305 N THR A 19 -3.559 0.108 -6.328 1.00 0.00 N ATOM 306 CA THR A 19 -3.533 1.221 -5.385 1.00 0.00 C ATOM 307 C THR A 19 -3.838 0.727 -4.003 1.00 0.00 C ATOM 308 O THR A 19 -4.845 0.056 -3.778 1.00 0.00 O ATOM 309 CB THR A 19 -4.539 2.268 -5.803 1.00 0.00 C ATOM 310 OG1 THR A 19 -5.854 1.889 -5.436 1.00 0.00 O ATOM 311 CG2 THR A 19 -4.504 2.466 -7.282 1.00 0.00 C ATOM 0 H THR A 19 -4.476 -0.069 -6.738 1.00 0.00 H new ATOM 0 HA THR A 19 -2.539 1.669 -5.384 1.00 0.00 H new ATOM 0 HB THR A 19 -4.272 3.194 -5.294 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.838 0.990 -5.045 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.235 3.223 -7.565 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.508 2.793 -7.582 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.743 1.527 -7.781 1.00 0.00 H new ATOM 319 N TRP A 20 -2.939 1.005 -3.089 1.00 0.00 N ATOM 320 CA TRP A 20 -3.107 0.519 -1.751 1.00 0.00 C ATOM 321 C TRP A 20 -2.445 1.411 -0.707 1.00 0.00 C ATOM 322 O TRP A 20 -1.229 1.588 -0.703 1.00 0.00 O ATOM 323 CB TRP A 20 -2.531 -0.877 -1.741 1.00 0.00 C ATOM 324 CG TRP A 20 -2.596 -1.564 -0.413 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.546 -2.443 0.020 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.659 -1.430 0.652 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.253 -2.859 1.298 1.00 0.00 N ATOM 328 CE2 TRP A 20 -2.099 -2.246 1.708 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.491 -0.692 0.811 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.407 -2.344 2.911 1.00 0.00 C ATOM 331 CZ3 TRP A 20 0.198 -0.786 2.004 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.262 -1.607 3.042 1.00 0.00 C ATOM 0 H TRP A 20 -2.097 1.558 -3.249 1.00 0.00 H new ATOM 0 HA TRP A 20 -4.162 0.519 -1.477 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -3.063 -1.482 -2.475 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.490 -0.830 -2.061 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.401 -2.764 -0.556 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.805 -3.516 1.850 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.129 -0.057 0.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.760 -2.978 3.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 1.106 -0.217 2.139 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.298 -1.659 3.964 1.00 0.00 H new ATOM 343 N THR A 21 -3.255 1.943 0.194 1.00 0.00 N ATOM 344 CA THR A 21 -2.757 2.787 1.270 1.00 0.00 C ATOM 345 C THR A 21 -2.901 2.040 2.590 1.00 0.00 C ATOM 346 O THR A 21 -1.989 2.015 3.417 1.00 0.00 O ATOM 347 CB THR A 21 -3.528 4.110 1.314 1.00 0.00 C ATOM 348 OG1 THR A 21 -2.954 4.993 2.261 1.00 0.00 O ATOM 349 CG2 THR A 21 -4.990 3.942 1.669 1.00 0.00 C ATOM 0 H THR A 21 -4.266 1.805 0.202 1.00 0.00 H new ATOM 0 HA THR A 21 -1.706 3.018 1.096 1.00 0.00 H new ATOM 0 HB THR A 21 -3.462 4.515 0.304 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.978 4.907 2.238 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.476 4.918 1.682 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.474 3.306 0.928 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.075 3.481 2.653 1.00 0.00 H new ATOM 357 N GLY A 22 -4.060 1.416 2.753 1.00 0.00 N ATOM 358 CA GLY A 22 -4.353 0.639 3.941 1.00 0.00 C ATOM 359 C GLY A 22 -5.559 -0.257 3.718 1.00 0.00 C ATOM 360 O GLY A 22 -6.611 -0.055 4.325 1.00 0.00 O ATOM 0 H GLY A 22 -4.816 1.436 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.488 0.032 4.206 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.542 1.308 4.781 1.00 0.00 H new ATOM 364 N GLN A 23 -5.417 -1.233 2.820 1.00 0.00 N ATOM 365 CA GLN A 23 -6.514 -2.140 2.492 1.00 0.00 C ATOM 366 C GLN A 23 -6.658 -3.252 3.533 1.00 0.00 C ATOM 367 O GLN A 23 -7.412 -3.110 4.496 1.00 0.00 O ATOM 368 CB GLN A 23 -6.312 -2.735 1.089 1.00 0.00 C ATOM 369 CG GLN A 23 -7.549 -3.425 0.538 1.00 0.00 C ATOM 370 CD GLN A 23 -7.235 -4.341 -0.628 1.00 0.00 C ATOM 371 OE1 GLN A 23 -6.998 -5.536 -0.447 1.00 0.00 O ATOM 372 NE2 GLN A 23 -7.232 -3.785 -1.834 1.00 0.00 N ATOM 0 H GLN A 23 -4.554 -1.414 2.308 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.438 -1.562 2.501 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.015 -1.940 0.405 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.491 -3.451 1.122 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.022 -4.003 1.332 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.269 -2.671 0.220 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.434 -2.791 -1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.028 -4.352 -2.657 1.00 0.00 H new ATOM 381 N GLY A 24 -5.944 -4.356 3.338 1.00 0.00 N ATOM 382 CA GLY A 24 -6.024 -5.462 4.272 1.00 0.00 C ATOM 383 C GLY A 24 -4.658 -5.949 4.700 1.00 0.00 C ATOM 384 O GLY A 24 -4.013 -5.336 5.551 1.00 0.00 O ATOM 0 H GLY A 24 -5.312 -4.504 2.551 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.589 -5.153 5.151 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.573 -6.284 3.813 1.00 0.00 H new ATOM 388 N ARG A 25 -4.208 -7.050 4.107 1.00 0.00 N ATOM 389 CA ARG A 25 -2.902 -7.602 4.437 1.00 0.00 C ATOM 390 C ARG A 25 -1.809 -6.596 4.131 1.00 0.00 C ATOM 391 O ARG A 25 -1.976 -5.712 3.291 1.00 0.00 O ATOM 392 CB ARG A 25 -2.630 -8.888 3.651 1.00 0.00 C ATOM 393 CG ARG A 25 -1.222 -9.442 3.850 1.00 0.00 C ATOM 394 CD ARG A 25 -0.976 -9.839 5.297 1.00 0.00 C ATOM 395 NE ARG A 25 0.440 -9.768 5.651 1.00 0.00 N ATOM 396 CZ ARG A 25 1.327 -10.717 5.360 1.00 0.00 C ATOM 397 NH1 ARG A 25 0.950 -11.811 4.709 1.00 0.00 N ATOM 398 NH2 ARG A 25 2.595 -10.572 5.721 1.00 0.00 N ATOM 0 H ARG A 25 -4.725 -7.573 3.401 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.903 -7.831 5.503 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.355 -9.646 3.949 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.789 -8.695 2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.077 -10.308 3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.490 -8.693 3.548 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.547 -9.184 5.955 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.340 -10.853 5.462 1.00 0.00 H new ATOM 0 HE ARG A 25 0.768 -8.942 6.151 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.024 -11.928 4.429 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.634 -12.535 4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.890 -9.734 6.221 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.275 -11.299 5.498 1.00 0.00 H new ATOM 412 N THR A 26 -0.683 -6.752 4.802 1.00 0.00 N ATOM 413 CA THR A 26 0.450 -5.881 4.591 1.00 0.00 C ATOM 414 C THR A 26 1.564 -6.655 3.907 1.00 0.00 C ATOM 415 O THR A 26 2.399 -7.267 4.574 1.00 0.00 O ATOM 416 CB THR A 26 0.949 -5.323 5.915 1.00 0.00 C ATOM 417 OG1 THR A 26 -0.038 -5.454 6.924 1.00 0.00 O ATOM 418 CG2 THR A 26 1.339 -3.863 5.837 1.00 0.00 C ATOM 0 H THR A 26 -0.532 -7.479 5.501 1.00 0.00 H new ATOM 0 HA THR A 26 0.141 -5.049 3.959 1.00 0.00 H new ATOM 0 HB THR A 26 1.836 -5.908 6.158 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.305 -5.090 7.767 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.686 -3.526 6.814 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.137 -3.738 5.105 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.475 -3.271 5.535 1.00 0.00 H new ATOM 426 N PRO A 27 1.588 -6.657 2.565 1.00 0.00 N ATOM 427 CA PRO A 27 2.598 -7.373 1.798 1.00 0.00 C ATOM 428 C PRO A 27 3.975 -7.279 2.456 1.00 0.00 C ATOM 429 O PRO A 27 4.304 -6.273 3.076 1.00 0.00 O ATOM 430 CB PRO A 27 2.592 -6.659 0.441 1.00 0.00 C ATOM 431 CG PRO A 27 1.426 -5.714 0.446 1.00 0.00 C ATOM 432 CD PRO A 27 0.628 -5.982 1.690 1.00 0.00 C ATOM 0 HA PRO A 27 2.385 -8.439 1.723 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.526 -6.118 0.286 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.501 -7.379 -0.373 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.771 -4.680 0.428 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.811 -5.860 -0.442 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.256 -5.060 2.136 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.240 -6.609 1.484 1.00 0.00 H new ATOM 440 N LYS A 28 4.759 -8.345 2.348 1.00 0.00 N ATOM 441 CA LYS A 28 6.085 -8.395 2.967 1.00 0.00 C ATOM 442 C LYS A 28 6.892 -7.114 2.733 1.00 0.00 C ATOM 443 O LYS A 28 7.308 -6.456 3.689 1.00 0.00 O ATOM 444 CB LYS A 28 6.857 -9.607 2.445 1.00 0.00 C ATOM 445 CG LYS A 28 6.569 -10.887 3.216 1.00 0.00 C ATOM 446 CD LYS A 28 5.073 -11.160 3.319 1.00 0.00 C ATOM 447 CE LYS A 28 4.497 -11.611 1.987 1.00 0.00 C ATOM 448 NZ LYS A 28 4.357 -13.092 1.915 1.00 0.00 N ATOM 0 H LYS A 28 4.502 -9.190 1.837 1.00 0.00 H new ATOM 0 HA LYS A 28 5.937 -8.486 4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.609 -9.761 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.925 -9.396 2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.059 -11.727 2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.995 -10.813 4.217 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.893 -11.926 4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.559 -10.258 3.652 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.522 -11.147 1.837 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.142 -11.268 1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.961 -13.359 0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.291 -13.535 2.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.722 -13.418 2.671 1.00 0.00 H new ATOM 462 N PRO A 29 7.126 -6.732 1.466 1.00 0.00 N ATOM 463 CA PRO A 29 7.889 -5.520 1.146 1.00 0.00 C ATOM 464 C PRO A 29 7.218 -4.265 1.694 1.00 0.00 C ATOM 465 O PRO A 29 7.826 -3.488 2.435 1.00 0.00 O ATOM 466 CB PRO A 29 7.913 -5.493 -0.387 1.00 0.00 C ATOM 467 CG PRO A 29 6.797 -6.387 -0.812 1.00 0.00 C ATOM 468 CD PRO A 29 6.676 -7.437 0.255 1.00 0.00 C ATOM 0 HA PRO A 29 8.884 -5.535 1.591 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.772 -4.480 -0.765 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.869 -5.847 -0.772 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.867 -5.828 -0.916 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.007 -6.839 -1.781 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.651 -7.796 0.354 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.298 -8.306 0.039 1.00 0.00 H new ATOM 476 N ILE A 30 5.957 -4.081 1.331 1.00 0.00 N ATOM 477 CA ILE A 30 5.190 -2.932 1.785 1.00 0.00 C ATOM 478 C ILE A 30 5.083 -2.916 3.307 1.00 0.00 C ATOM 479 O ILE A 30 5.011 -1.854 3.923 1.00 0.00 O ATOM 480 CB ILE A 30 3.777 -2.935 1.170 1.00 0.00 C ATOM 481 CG1 ILE A 30 3.868 -2.807 -0.355 1.00 0.00 C ATOM 482 CG2 ILE A 30 2.932 -1.816 1.760 1.00 0.00 C ATOM 483 CD1 ILE A 30 4.066 -1.385 -0.841 1.00 0.00 C ATOM 0 H ILE A 30 5.442 -4.716 0.721 1.00 0.00 H new ATOM 0 HA ILE A 30 5.717 -2.036 1.457 1.00 0.00 H new ATOM 0 HB ILE A 30 3.292 -3.881 1.410 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.694 -3.421 -0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.957 -3.209 -0.799 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.938 -1.836 1.312 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.847 -1.954 2.838 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.404 -0.856 1.553 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.121 -1.377 -1.930 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.228 -0.769 -0.515 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.992 -0.985 -0.428 1.00 0.00 H new ATOM 495 N ALA A 31 5.074 -4.103 3.907 1.00 0.00 N ATOM 496 CA ALA A 31 4.976 -4.228 5.356 1.00 0.00 C ATOM 497 C ALA A 31 6.085 -3.443 6.040 1.00 0.00 C ATOM 498 O ALA A 31 5.845 -2.730 7.013 1.00 0.00 O ATOM 499 CB ALA A 31 5.033 -5.692 5.768 1.00 0.00 C ATOM 0 H ALA A 31 5.133 -4.992 3.411 1.00 0.00 H new ATOM 0 HA ALA A 31 4.018 -3.814 5.671 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.959 -5.768 6.853 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.205 -6.232 5.309 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.977 -6.126 5.438 1.00 0.00 H new ATOM 505 N GLN A 32 7.299 -3.569 5.517 1.00 0.00 N ATOM 506 CA GLN A 32 8.440 -2.856 6.075 1.00 0.00 C ATOM 507 C GLN A 32 8.227 -1.349 5.964 1.00 0.00 C ATOM 508 O GLN A 32 8.451 -0.604 6.921 1.00 0.00 O ATOM 509 CB GLN A 32 9.726 -3.261 5.351 1.00 0.00 C ATOM 510 CG GLN A 32 10.966 -2.547 5.865 1.00 0.00 C ATOM 511 CD GLN A 32 11.909 -2.140 4.749 1.00 0.00 C ATOM 512 OE1 GLN A 32 13.106 -2.420 4.800 1.00 0.00 O ATOM 513 NE2 GLN A 32 11.370 -1.476 3.733 1.00 0.00 N ATOM 0 H GLN A 32 7.517 -4.155 4.711 1.00 0.00 H new ATOM 0 HA GLN A 32 8.534 -3.121 7.128 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.868 -4.337 5.454 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.614 -3.055 4.287 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.665 -1.660 6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.493 -3.198 6.562 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.372 -1.266 3.733 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.954 -1.176 2.952 1.00 0.00 H new ATOM 522 N ALA A 33 7.782 -0.907 4.791 1.00 0.00 N ATOM 523 CA ALA A 33 7.530 0.510 4.557 1.00 0.00 C ATOM 524 C ALA A 33 6.385 1.008 5.430 1.00 0.00 C ATOM 525 O ALA A 33 6.495 2.041 6.090 1.00 0.00 O ATOM 526 CB ALA A 33 7.224 0.757 3.089 1.00 0.00 C ATOM 0 H ALA A 33 7.589 -1.509 3.990 1.00 0.00 H new ATOM 0 HA ALA A 33 8.429 1.066 4.825 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.038 1.819 2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.073 0.442 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.341 0.187 2.800 1.00 0.00 H new ATOM 532 N LEU A 34 5.287 0.259 5.432 1.00 0.00 N ATOM 533 CA LEU A 34 4.118 0.614 6.227 1.00 0.00 C ATOM 534 C LEU A 34 4.421 0.480 7.714 1.00 0.00 C ATOM 535 O LEU A 34 3.896 1.229 8.537 1.00 0.00 O ATOM 536 CB LEU A 34 2.931 -0.278 5.849 1.00 0.00 C ATOM 537 CG LEU A 34 2.272 0.017 4.491 1.00 0.00 C ATOM 538 CD1 LEU A 34 0.907 0.660 4.687 1.00 0.00 C ATOM 539 CD2 LEU A 34 3.156 0.906 3.624 1.00 0.00 C ATOM 0 H LEU A 34 5.183 -0.599 4.891 1.00 0.00 H new ATOM 0 HA LEU A 34 3.861 1.652 6.018 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.266 -1.315 5.850 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.172 -0.188 6.626 1.00 0.00 H new ATOM 0 HG LEU A 34 2.142 -0.934 3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.457 0.861 3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.264 -0.015 5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.021 1.595 5.235 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.660 1.095 2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.333 1.853 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.109 0.407 3.444 1.00 0.00 H new ATOM 551 N ALA A 35 5.278 -0.480 8.050 1.00 0.00 N ATOM 552 CA ALA A 35 5.659 -0.713 9.436 1.00 0.00 C ATOM 553 C ALA A 35 6.345 0.515 10.020 1.00 0.00 C ATOM 554 O ALA A 35 6.282 0.760 11.225 1.00 0.00 O ATOM 555 CB ALA A 35 6.569 -1.928 9.537 1.00 0.00 C ATOM 0 H ALA A 35 5.721 -1.108 7.380 1.00 0.00 H new ATOM 0 HA ALA A 35 4.755 -0.906 10.013 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.846 -2.090 10.579 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.046 -2.807 9.160 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.468 -1.759 8.945 1.00 0.00 H new ATOM 561 N GLU A 36 6.994 1.289 9.156 1.00 0.00 N ATOM 562 CA GLU A 36 7.685 2.497 9.587 1.00 0.00 C ATOM 563 C GLU A 36 6.688 3.607 9.919 1.00 0.00 C ATOM 564 O GLU A 36 7.033 4.583 10.585 1.00 0.00 O ATOM 565 CB GLU A 36 8.651 2.973 8.500 1.00 0.00 C ATOM 566 CG GLU A 36 9.651 1.913 8.069 1.00 0.00 C ATOM 567 CD GLU A 36 11.024 2.127 8.676 1.00 0.00 C ATOM 568 OE1 GLU A 36 11.599 3.217 8.474 1.00 0.00 O ATOM 569 OE2 GLU A 36 11.524 1.204 9.353 1.00 0.00 O ATOM 0 H GLU A 36 7.055 1.101 8.155 1.00 0.00 H new ATOM 0 HA GLU A 36 8.251 2.259 10.488 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.077 3.294 7.631 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.193 3.846 8.864 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.280 0.930 8.357 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.733 1.917 6.982 1.00 0.00 H new ATOM 576 N GLY A 37 5.448 3.450 9.458 1.00 0.00 N ATOM 577 CA GLY A 37 4.425 4.445 9.726 1.00 0.00 C ATOM 578 C GLY A 37 4.014 5.222 8.488 1.00 0.00 C ATOM 579 O GLY A 37 3.028 5.959 8.513 1.00 0.00 O ATOM 0 H GLY A 37 5.135 2.652 8.905 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.548 3.952 10.147 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.792 5.141 10.480 1.00 0.00 H new ATOM 583 N LYS A 38 4.769 5.065 7.404 1.00 0.00 N ATOM 584 CA LYS A 38 4.469 5.767 6.160 1.00 0.00 C ATOM 585 C LYS A 38 3.556 4.937 5.262 1.00 0.00 C ATOM 586 O LYS A 38 3.637 3.710 5.242 1.00 0.00 O ATOM 587 CB LYS A 38 5.763 6.102 5.417 1.00 0.00 C ATOM 588 CG LYS A 38 6.746 6.914 6.245 1.00 0.00 C ATOM 589 CD LYS A 38 7.480 6.042 7.251 1.00 0.00 C ATOM 590 CE LYS A 38 8.887 6.554 7.511 1.00 0.00 C ATOM 591 NZ LYS A 38 9.272 6.420 8.944 1.00 0.00 N ATOM 0 H LYS A 38 5.590 4.461 7.362 1.00 0.00 H new ATOM 0 HA LYS A 38 3.949 6.691 6.414 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.243 5.175 5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.519 6.656 4.511 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.467 7.397 5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.213 7.707 6.770 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.922 6.017 8.187 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.527 5.018 6.880 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.594 6.002 6.892 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.953 7.601 7.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.308 7.362 9.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.570 5.834 9.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.208 5.971 9.012 1.00 0.00 H new ATOM 605 N SER A 39 2.693 5.619 4.515 1.00 0.00 N ATOM 606 CA SER A 39 1.768 4.952 3.604 1.00 0.00 C ATOM 607 C SER A 39 2.396 4.812 2.218 1.00 0.00 C ATOM 608 O SER A 39 3.609 4.949 2.064 1.00 0.00 O ATOM 609 CB SER A 39 0.460 5.742 3.509 1.00 0.00 C ATOM 610 OG SER A 39 -0.654 4.871 3.406 1.00 0.00 O ATOM 0 H SER A 39 2.615 6.636 4.523 1.00 0.00 H new ATOM 0 HA SER A 39 1.553 3.957 3.993 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.350 6.377 4.388 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.492 6.402 2.642 1.00 0.00 H new ATOM 0 HG SER A 39 -1.393 5.219 3.948 1.00 0.00 H new ATOM 616 N LEU A 40 1.567 4.542 1.213 1.00 0.00 N ATOM 617 CA LEU A 40 2.051 4.390 -0.157 1.00 0.00 C ATOM 618 C LEU A 40 2.626 5.697 -0.704 1.00 0.00 C ATOM 619 O LEU A 40 3.234 5.715 -1.776 1.00 0.00 O ATOM 620 CB LEU A 40 0.929 3.895 -1.069 1.00 0.00 C ATOM 621 CG LEU A 40 1.332 2.763 -2.012 1.00 0.00 C ATOM 622 CD1 LEU A 40 1.898 1.594 -1.220 1.00 0.00 C ATOM 623 CD2 LEU A 40 0.146 2.322 -2.858 1.00 0.00 C ATOM 0 H LEU A 40 0.560 4.424 1.321 1.00 0.00 H new ATOM 0 HA LEU A 40 2.853 3.652 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.098 3.557 -0.450 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.564 4.733 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 40 2.107 3.129 -2.685 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.181 0.794 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.775 1.923 -0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.143 1.226 -0.525 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.454 1.515 -3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.655 1.971 -2.207 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.211 3.164 -3.451 1.00 0.00 H new ATOM 635 N ASP A 41 2.431 6.789 0.029 1.00 0.00 N ATOM 636 CA ASP A 41 2.930 8.093 -0.394 1.00 0.00 C ATOM 637 C ASP A 41 4.427 8.039 -0.693 1.00 0.00 C ATOM 638 O ASP A 41 4.948 8.862 -1.446 1.00 0.00 O ATOM 639 CB ASP A 41 2.653 9.142 0.684 1.00 0.00 C ATOM 640 CG ASP A 41 1.315 9.829 0.492 1.00 0.00 C ATOM 641 OD1 ASP A 41 0.338 9.137 0.137 1.00 0.00 O ATOM 642 OD2 ASP A 41 1.244 11.059 0.697 1.00 0.00 O ATOM 0 H ASP A 41 1.931 6.797 0.918 1.00 0.00 H new ATOM 0 HA ASP A 41 2.407 8.372 -1.309 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.677 8.666 1.664 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.447 9.889 0.673 1.00 0.00 H new ATOM 647 N ASP A 42 5.114 7.065 -0.104 1.00 0.00 N ATOM 648 CA ASP A 42 6.547 6.908 -0.317 1.00 0.00 C ATOM 649 C ASP A 42 6.827 6.276 -1.677 1.00 0.00 C ATOM 650 O ASP A 42 7.787 6.641 -2.356 1.00 0.00 O ATOM 651 CB ASP A 42 7.158 6.051 0.793 1.00 0.00 C ATOM 652 CG ASP A 42 8.673 6.107 0.798 1.00 0.00 C ATOM 653 OD1 ASP A 42 9.288 5.636 -0.181 1.00 0.00 O ATOM 654 OD2 ASP A 42 9.245 6.622 1.782 1.00 0.00 O ATOM 0 H ASP A 42 4.702 6.374 0.523 1.00 0.00 H new ATOM 0 HA ASP A 42 7.004 7.897 -0.295 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.781 6.389 1.758 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.836 5.017 0.669 1.00 0.00 H new ATOM 659 N PHE A 43 5.983 5.325 -2.069 1.00 0.00 N ATOM 660 CA PHE A 43 6.142 4.641 -3.349 1.00 0.00 C ATOM 661 C PHE A 43 5.016 5.005 -4.313 1.00 0.00 C ATOM 662 O PHE A 43 4.657 4.212 -5.184 1.00 0.00 O ATOM 663 CB PHE A 43 6.173 3.124 -3.149 1.00 0.00 C ATOM 664 CG PHE A 43 6.895 2.689 -1.905 1.00 0.00 C ATOM 665 CD1 PHE A 43 8.118 3.245 -1.566 1.00 0.00 C ATOM 666 CD2 PHE A 43 6.349 1.723 -1.076 1.00 0.00 C ATOM 667 CE1 PHE A 43 8.783 2.845 -0.423 1.00 0.00 C ATOM 668 CE2 PHE A 43 7.010 1.318 0.068 1.00 0.00 C ATOM 669 CZ PHE A 43 8.229 1.880 0.395 1.00 0.00 C ATOM 0 H PHE A 43 5.183 5.011 -1.519 1.00 0.00 H new ATOM 0 HA PHE A 43 7.089 4.967 -3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.149 2.751 -3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.650 2.663 -4.014 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.556 4.000 -2.202 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.396 1.281 -1.327 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.735 3.287 -0.169 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.574 0.563 0.706 1.00 0.00 H new ATOM 0 HZ PHE A 43 8.748 1.565 1.289 1.00 0.00 H new ATOM 679 N LEU A 44 4.459 6.201 -4.154 1.00 0.00 N ATOM 680 CA LEU A 44 3.372 6.650 -5.018 1.00 0.00 C ATOM 681 C LEU A 44 3.816 6.690 -6.478 1.00 0.00 C ATOM 682 O LEU A 44 4.567 7.574 -6.886 1.00 0.00 O ATOM 683 CB LEU A 44 2.876 8.031 -4.581 1.00 0.00 C ATOM 684 CG LEU A 44 3.860 9.183 -4.810 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.509 9.939 -6.083 1.00 0.00 C ATOM 686 CD2 LEU A 44 3.872 10.127 -3.615 1.00 0.00 C ATOM 0 H LEU A 44 4.740 6.873 -3.440 1.00 0.00 H new ATOM 0 HA LEU A 44 2.553 5.936 -4.927 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.952 8.253 -5.115 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.629 7.991 -3.520 1.00 0.00 H new ATOM 0 HG LEU A 44 4.859 8.762 -4.923 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.218 10.754 -6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.555 9.260 -6.934 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.501 10.346 -5.998 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.577 10.938 -3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.874 10.541 -3.468 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.173 9.580 -2.722 1.00 0.00 H new ATOM 698 N ILE A 45 3.341 5.721 -7.259 1.00 0.00 N ATOM 699 CA ILE A 45 3.679 5.632 -8.679 1.00 0.00 C ATOM 700 C ILE A 45 5.167 5.890 -8.916 1.00 0.00 C ATOM 701 O ILE A 45 5.536 7.062 -9.142 1.00 0.00 O ATOM 702 CB ILE A 45 2.846 6.627 -9.515 1.00 0.00 C ATOM 703 CG1 ILE A 45 1.353 6.317 -9.376 1.00 0.00 C ATOM 704 CG2 ILE A 45 3.262 6.582 -10.979 1.00 0.00 C ATOM 705 CD1 ILE A 45 0.731 6.868 -8.112 1.00 0.00 C ATOM 706 OXT ILE A 45 5.949 4.917 -8.874 1.00 0.00 O ATOM 0 H ILE A 45 2.718 4.983 -6.930 1.00 0.00 H new ATOM 0 HA ILE A 45 3.444 4.617 -8.998 1.00 0.00 H new ATOM 0 HB ILE A 45 3.032 7.632 -9.137 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.825 6.725 -10.238 1.00 0.00 H new ATOM 0 HG13 ILE A 45 1.212 5.236 -9.398 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.662 7.291 -11.550 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.316 6.846 -11.066 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.106 5.577 -11.371 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.327 6.608 -8.084 1.00 0.00 H new ATOM 0 HD12 ILE A 45 1.232 6.441 -7.244 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.839 7.953 -8.096 1.00 0.00 H new