USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 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 Single : A 7 LYS NZ :NH3+ -143:sc= -0.575 (180deg=-2.43!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0124 X(o=-0.012,f=0) USER MOD Single : A 17 THR OG1 : rot 23:sc= 0.812 USER MOD Single : A 18 LYS NZ :NH3+ -130:sc= 1.19 (180deg=-1.15) USER MOD Single : A 19 THR OG1 : rot -1:sc= 0.602! USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.14 F(o=-1.7,f=-0.14) 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= -0.313 X(o=-0.31,f=-0.082) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 6 -7.203 6.132 -2.865 1.00 0.00 N ATOM 97 CA ALA A 6 -7.339 6.543 -4.258 1.00 0.00 C ATOM 98 C ALA A 6 -6.609 5.572 -5.188 1.00 0.00 C ATOM 99 O ALA A 6 -6.504 4.383 -4.886 1.00 0.00 O ATOM 100 CB ALA A 6 -6.821 7.965 -4.433 1.00 0.00 C ATOM 0 HA ALA A 6 -8.395 6.523 -4.527 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.926 8.265 -5.476 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.396 8.642 -3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.770 8.007 -4.147 1.00 0.00 H new ATOM 106 N LYS A 7 -6.098 6.073 -6.314 1.00 0.00 N ATOM 107 CA LYS A 7 -5.380 5.224 -7.256 1.00 0.00 C ATOM 108 C LYS A 7 -3.881 5.350 -7.040 1.00 0.00 C ATOM 109 O LYS A 7 -3.340 6.453 -7.001 1.00 0.00 O ATOM 110 CB LYS A 7 -5.728 5.599 -8.700 1.00 0.00 C ATOM 111 CG LYS A 7 -4.958 4.800 -9.752 1.00 0.00 C ATOM 112 CD LYS A 7 -3.548 5.344 -9.986 1.00 0.00 C ATOM 113 CE LYS A 7 -3.538 6.851 -10.202 1.00 0.00 C ATOM 114 NZ LYS A 7 -2.640 7.246 -11.322 1.00 0.00 N ATOM 0 H LYS A 7 -6.168 7.052 -6.591 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.682 4.191 -7.081 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.797 5.450 -8.856 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.529 6.661 -8.847 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.894 3.758 -9.437 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.510 4.816 -10.692 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.919 5.098 -9.130 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.111 4.852 -10.855 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.551 7.194 -10.411 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.216 7.347 -9.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.165 8.141 -11.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.926 6.505 -11.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.200 7.368 -12.190 1.00 0.00 H new ATOM 128 N TYR A 8 -3.222 4.208 -6.908 1.00 0.00 N ATOM 129 CA TYR A 8 -1.784 4.162 -6.699 1.00 0.00 C ATOM 130 C TYR A 8 -1.213 2.864 -7.246 1.00 0.00 C ATOM 131 O TYR A 8 -1.954 1.938 -7.571 1.00 0.00 O ATOM 132 CB TYR A 8 -1.453 4.306 -5.212 1.00 0.00 C ATOM 133 CG TYR A 8 -1.655 5.710 -4.688 1.00 0.00 C ATOM 134 CD1 TYR A 8 -1.273 6.812 -5.442 1.00 0.00 C ATOM 135 CD2 TYR A 8 -2.233 5.934 -3.445 1.00 0.00 C ATOM 136 CE1 TYR A 8 -1.459 8.096 -4.974 1.00 0.00 C ATOM 137 CE2 TYR A 8 -2.424 7.218 -2.969 1.00 0.00 C ATOM 138 CZ TYR A 8 -2.036 8.295 -3.738 1.00 0.00 C ATOM 139 OH TYR A 8 -2.224 9.575 -3.268 1.00 0.00 O ATOM 0 H TYR A 8 -3.668 3.291 -6.943 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.330 4.995 -7.235 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.076 3.619 -4.640 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.417 4.009 -5.047 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.822 6.661 -6.412 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.538 5.092 -2.841 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.154 8.941 -5.573 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.875 7.377 -2.000 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.643 9.540 -2.383 1.00 0.00 H new ATOM 149 N LYS A 9 0.104 2.793 -7.349 1.00 0.00 N ATOM 150 CA LYS A 9 0.748 1.594 -7.854 1.00 0.00 C ATOM 151 C LYS A 9 1.661 0.997 -6.789 1.00 0.00 C ATOM 152 O LYS A 9 2.533 1.672 -6.241 1.00 0.00 O ATOM 153 CB LYS A 9 1.520 1.906 -9.136 1.00 0.00 C ATOM 154 CG LYS A 9 2.426 0.776 -9.601 1.00 0.00 C ATOM 155 CD LYS A 9 2.085 0.329 -11.014 1.00 0.00 C ATOM 156 CE LYS A 9 0.735 -0.368 -11.066 1.00 0.00 C ATOM 157 NZ LYS A 9 0.314 -0.661 -12.465 1.00 0.00 N ATOM 0 H LYS A 9 0.743 3.545 -7.092 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.016 0.855 -8.095 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.809 2.138 -9.929 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.123 2.800 -8.977 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.465 1.103 -9.563 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.333 -0.069 -8.919 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.075 1.193 -11.678 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.859 -0.346 -11.380 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.785 -1.298 -10.500 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.016 0.259 -10.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.611 -1.136 -12.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.242 0.228 -12.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.017 -1.280 -12.917 1.00 0.00 H new ATOM 171 N PHE A 10 1.425 -0.273 -6.493 1.00 0.00 N ATOM 172 CA PHE A 10 2.181 -0.999 -5.482 1.00 0.00 C ATOM 173 C PHE A 10 2.031 -2.496 -5.717 1.00 0.00 C ATOM 174 O PHE A 10 1.242 -2.909 -6.557 1.00 0.00 O ATOM 175 CB PHE A 10 1.667 -0.636 -4.081 1.00 0.00 C ATOM 176 CG PHE A 10 0.681 -1.630 -3.524 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.342 -2.127 -4.317 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.789 -2.079 -2.221 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.235 -3.054 -3.822 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.105 -3.005 -1.717 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.117 -3.494 -2.521 1.00 0.00 C ATOM 0 H PHE A 10 0.702 -0.831 -6.948 1.00 0.00 H new ATOM 0 HA PHE A 10 3.234 -0.725 -5.552 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.515 -0.558 -3.401 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.197 0.347 -4.119 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.441 -1.784 -5.336 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.580 -1.702 -1.590 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.025 -3.434 -4.452 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.013 -3.346 -0.696 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.815 -4.220 -2.130 1.00 0.00 H new ATOM 191 N THR A 11 2.760 -3.306 -4.963 1.00 0.00 N ATOM 192 CA THR A 11 2.654 -4.753 -5.105 1.00 0.00 C ATOM 193 C THR A 11 1.900 -5.360 -3.921 1.00 0.00 C ATOM 194 O THR A 11 2.400 -5.381 -2.796 1.00 0.00 O ATOM 195 CB THR A 11 4.044 -5.381 -5.219 1.00 0.00 C ATOM 196 OG1 THR A 11 4.861 -4.635 -6.103 1.00 0.00 O ATOM 197 CG2 THR A 11 4.016 -6.810 -5.716 1.00 0.00 C ATOM 0 H THR A 11 3.424 -2.992 -4.255 1.00 0.00 H new ATOM 0 HA THR A 11 2.095 -4.965 -6.017 1.00 0.00 H new ATOM 0 HB THR A 11 4.448 -5.373 -4.207 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.746 -5.052 -6.161 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.034 -7.195 -5.774 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.434 -7.423 -5.028 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.559 -6.842 -6.705 1.00 0.00 H new ATOM 205 N ASP A 12 0.697 -5.861 -4.191 1.00 0.00 N ATOM 206 CA ASP A 12 -0.138 -6.483 -3.163 1.00 0.00 C ATOM 207 C ASP A 12 0.603 -7.641 -2.504 1.00 0.00 C ATOM 208 O ASP A 12 1.610 -8.121 -3.027 1.00 0.00 O ATOM 209 CB ASP A 12 -1.437 -6.991 -3.791 1.00 0.00 C ATOM 210 CG ASP A 12 -2.558 -7.126 -2.783 1.00 0.00 C ATOM 211 OD1 ASP A 12 -2.421 -7.943 -1.849 1.00 0.00 O ATOM 212 OD2 ASP A 12 -3.575 -6.415 -2.928 1.00 0.00 O ATOM 0 H ASP A 12 0.275 -5.849 -5.120 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.370 -5.738 -2.402 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.745 -6.307 -4.582 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.256 -7.959 -4.259 1.00 0.00 H new ATOM 217 N VAL A 13 0.099 -8.097 -1.363 1.00 0.00 N ATOM 218 CA VAL A 13 0.720 -9.209 -0.653 1.00 0.00 C ATOM 219 C VAL A 13 0.662 -10.488 -1.480 1.00 0.00 C ATOM 220 O VAL A 13 1.354 -11.463 -1.187 1.00 0.00 O ATOM 221 CB VAL A 13 0.052 -9.459 0.714 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.405 -9.851 0.527 1.00 0.00 C ATOM 223 CG2 VAL A 13 0.805 -10.532 1.487 1.00 0.00 C ATOM 0 H VAL A 13 -0.733 -7.717 -0.912 1.00 0.00 H new ATOM 0 HA VAL A 13 1.761 -8.932 -0.487 1.00 0.00 H new ATOM 0 HB VAL A 13 0.087 -8.536 1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.863 -10.024 1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.935 -9.048 0.014 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.463 -10.762 -0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.320 -10.695 2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.802 -11.461 0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.833 -10.209 1.650 1.00 0.00 H new ATOM 233 N ASN A 14 -0.178 -10.479 -2.506 1.00 0.00 N ATOM 234 CA ASN A 14 -0.345 -11.632 -3.372 1.00 0.00 C ATOM 235 C ASN A 14 0.443 -11.482 -4.675 1.00 0.00 C ATOM 236 O ASN A 14 0.502 -12.412 -5.480 1.00 0.00 O ATOM 237 CB ASN A 14 -1.825 -11.815 -3.665 1.00 0.00 C ATOM 238 CG ASN A 14 -2.248 -13.270 -3.643 1.00 0.00 C ATOM 239 OD1 ASN A 14 -2.610 -13.840 -4.673 1.00 0.00 O ATOM 240 ND2 ASN A 14 -2.204 -13.881 -2.464 1.00 0.00 N ATOM 0 H ASN A 14 -0.757 -9.678 -2.758 1.00 0.00 H new ATOM 0 HA ASN A 14 0.047 -12.512 -2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.408 -11.260 -2.930 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.054 -11.389 -4.642 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.477 -14.861 -2.387 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.898 -13.370 -1.636 1.00 0.00 H new ATOM 247 N GLY A 15 1.054 -10.316 -4.876 1.00 0.00 N ATOM 248 CA GLY A 15 1.833 -10.089 -6.082 1.00 0.00 C ATOM 249 C GLY A 15 1.172 -9.126 -7.055 1.00 0.00 C ATOM 250 O GLY A 15 1.855 -8.487 -7.856 1.00 0.00 O ATOM 0 H GLY A 15 1.024 -9.528 -4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.812 -9.699 -5.805 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.000 -11.043 -6.583 1.00 0.00 H new ATOM 254 N GLU A 16 -0.151 -9.017 -6.992 1.00 0.00 N ATOM 255 CA GLU A 16 -0.881 -8.118 -7.884 1.00 0.00 C ATOM 256 C GLU A 16 -0.542 -6.664 -7.573 1.00 0.00 C ATOM 257 O GLU A 16 -0.534 -6.257 -6.413 1.00 0.00 O ATOM 258 CB GLU A 16 -2.389 -8.345 -7.754 1.00 0.00 C ATOM 259 CG GLU A 16 -2.916 -8.142 -6.343 1.00 0.00 C ATOM 260 CD GLU A 16 -4.392 -8.467 -6.220 1.00 0.00 C ATOM 261 OE1 GLU A 16 -5.112 -8.353 -7.234 1.00 0.00 O ATOM 262 OE2 GLU A 16 -4.827 -8.838 -5.110 1.00 0.00 O ATOM 0 H GLU A 16 -0.738 -9.535 -6.338 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.580 -8.335 -8.909 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.910 -7.665 -8.429 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.625 -9.359 -8.078 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.351 -8.770 -5.654 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.749 -7.108 -6.042 1.00 0.00 H new ATOM 269 N THR A 17 -0.248 -5.884 -8.612 1.00 0.00 N ATOM 270 CA THR A 17 0.106 -4.479 -8.427 1.00 0.00 C ATOM 271 C THR A 17 -1.040 -3.550 -8.819 1.00 0.00 C ATOM 272 O THR A 17 -1.306 -3.341 -10.002 1.00 0.00 O ATOM 273 CB THR A 17 1.362 -4.135 -9.233 1.00 0.00 C ATOM 274 OG1 THR A 17 1.821 -2.832 -8.917 1.00 0.00 O ATOM 275 CG2 THR A 17 1.152 -4.191 -10.731 1.00 0.00 C ATOM 0 H THR A 17 -0.248 -6.198 -9.582 1.00 0.00 H new ATOM 0 HA THR A 17 0.308 -4.329 -7.366 1.00 0.00 H new ATOM 0 HB THR A 17 2.094 -4.893 -8.956 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.490 -2.574 -8.031 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.082 -3.936 -11.239 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.846 -5.197 -11.018 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.377 -3.480 -11.017 1.00 0.00 H new ATOM 283 N LYS A 18 -1.719 -2.993 -7.817 1.00 0.00 N ATOM 284 CA LYS A 18 -2.837 -2.089 -8.067 1.00 0.00 C ATOM 285 C LYS A 18 -2.863 -0.930 -7.069 1.00 0.00 C ATOM 286 O LYS A 18 -1.878 -0.658 -6.386 1.00 0.00 O ATOM 287 CB LYS A 18 -4.156 -2.861 -8.009 1.00 0.00 C ATOM 288 CG LYS A 18 -4.914 -2.846 -9.326 1.00 0.00 C ATOM 289 CD LYS A 18 -5.083 -4.251 -9.888 1.00 0.00 C ATOM 290 CE LYS A 18 -3.742 -4.935 -10.114 1.00 0.00 C ATOM 291 NZ LYS A 18 -3.115 -4.517 -11.398 1.00 0.00 N ATOM 0 H LYS A 18 -1.515 -3.152 -6.830 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.706 -1.665 -9.063 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.953 -3.894 -7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.786 -2.434 -7.229 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.894 -2.392 -9.178 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.381 -2.226 -10.047 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.684 -4.847 -9.201 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.629 -4.202 -10.830 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.071 -4.699 -9.288 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.881 -6.016 -10.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.825 -5.360 -11.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.801 -3.971 -11.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.281 -3.928 -11.201 1.00 0.00 H new ATOM 305 N THR A 19 -4.008 -0.255 -6.993 1.00 0.00 N ATOM 306 CA THR A 19 -4.188 0.872 -6.083 1.00 0.00 C ATOM 307 C THR A 19 -4.388 0.378 -4.682 1.00 0.00 C ATOM 308 O THR A 19 -5.293 -0.411 -4.407 1.00 0.00 O ATOM 309 CB THR A 19 -5.369 1.705 -6.522 1.00 0.00 C ATOM 310 OG1 THR A 19 -6.592 1.136 -6.086 1.00 0.00 O ATOM 311 CG2 THR A 19 -5.409 1.817 -8.011 1.00 0.00 C ATOM 0 H THR A 19 -4.830 -0.472 -7.556 1.00 0.00 H new ATOM 0 HA THR A 19 -3.293 1.494 -6.106 1.00 0.00 H new ATOM 0 HB THR A 19 -5.248 2.691 -6.074 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.411 0.304 -5.601 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.267 2.421 -8.308 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.493 2.290 -8.365 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.497 0.822 -8.448 1.00 0.00 H new ATOM 319 N TRP A 20 -3.504 0.796 -3.808 1.00 0.00 N ATOM 320 CA TRP A 20 -3.557 0.339 -2.451 1.00 0.00 C ATOM 321 C TRP A 20 -2.966 1.350 -1.477 1.00 0.00 C ATOM 322 O TRP A 20 -1.964 1.997 -1.768 1.00 0.00 O ATOM 323 CB TRP A 20 -2.806 -0.972 -2.431 1.00 0.00 C ATOM 324 CG TRP A 20 -2.750 -1.644 -1.096 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.520 -2.680 -0.657 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.851 -1.335 -0.037 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.153 -3.027 0.622 1.00 0.00 N ATOM 328 CE2 TRP A 20 -2.131 -2.211 1.025 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.839 -0.396 0.111 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.427 -2.173 2.224 1.00 0.00 C ATOM 331 CZ3 TRP A 20 -0.138 -0.355 1.300 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.436 -1.239 2.342 1.00 0.00 C ATOM 0 H TRP A 20 -2.747 1.447 -4.015 1.00 0.00 H new ATOM 0 HA TRP A 20 -4.588 0.210 -2.122 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -3.271 -1.652 -3.145 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.787 -0.796 -2.776 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.302 -3.157 -1.229 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.574 -3.771 1.179 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.604 0.290 -0.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -1.654 -2.855 3.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.652 0.370 1.427 1.00 0.00 H new ATOM 0 HH2 TRP A 20 0.130 -1.182 3.260 1.00 0.00 H new ATOM 343 N THR A 21 -3.593 1.470 -0.317 1.00 0.00 N ATOM 344 CA THR A 21 -3.132 2.385 0.718 1.00 0.00 C ATOM 345 C THR A 21 -3.066 1.655 2.057 1.00 0.00 C ATOM 346 O THR A 21 -2.078 1.745 2.787 1.00 0.00 O ATOM 347 CB THR A 21 -4.061 3.600 0.809 1.00 0.00 C ATOM 348 OG1 THR A 21 -3.529 4.572 1.692 1.00 0.00 O ATOM 349 CG2 THR A 21 -5.454 3.257 1.290 1.00 0.00 C ATOM 0 H THR A 21 -4.429 0.941 -0.067 1.00 0.00 H new ATOM 0 HA THR A 21 -2.134 2.741 0.462 1.00 0.00 H new ATOM 0 HB THR A 21 -4.132 3.985 -0.208 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.135 5.341 1.736 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.058 4.163 1.331 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.912 2.546 0.602 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.397 2.814 2.284 1.00 0.00 H new ATOM 357 N GLY A 22 -4.131 0.920 2.353 1.00 0.00 N ATOM 358 CA GLY A 22 -4.216 0.152 3.579 1.00 0.00 C ATOM 359 C GLY A 22 -5.320 -0.889 3.494 1.00 0.00 C ATOM 360 O GLY A 22 -6.229 -0.909 4.324 1.00 0.00 O ATOM 0 H GLY A 22 -4.952 0.843 1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.262 -0.339 3.772 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.406 0.821 4.419 1.00 0.00 H new ATOM 364 N GLN A 23 -5.250 -1.740 2.470 1.00 0.00 N ATOM 365 CA GLN A 23 -6.258 -2.775 2.251 1.00 0.00 C ATOM 366 C GLN A 23 -6.003 -3.997 3.124 1.00 0.00 C ATOM 367 O GLN A 23 -5.900 -5.117 2.623 1.00 0.00 O ATOM 368 CB GLN A 23 -6.285 -3.190 0.775 1.00 0.00 C ATOM 369 CG GLN A 23 -6.518 -2.029 -0.179 1.00 0.00 C ATOM 370 CD GLN A 23 -6.887 -2.488 -1.576 1.00 0.00 C ATOM 371 OE1 GLN A 23 -6.018 -2.208 -2.540 1.00 0.00 O flip ATOM 372 NE2 GLN A 23 -7.941 -3.088 -1.786 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.502 -1.732 1.777 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.225 -2.355 2.527 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.340 -3.672 0.524 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.070 -3.932 0.629 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.313 -1.395 0.213 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.617 -1.417 -0.228 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.580 -3.282 -1.015 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.176 -3.391 -2.731 1.00 0.00 H new ATOM 381 N GLY A 24 -5.913 -3.780 4.430 1.00 0.00 N ATOM 382 CA GLY A 24 -5.683 -4.879 5.344 1.00 0.00 C ATOM 383 C GLY A 24 -4.351 -5.563 5.111 1.00 0.00 C ATOM 384 O GLY A 24 -3.393 -5.339 5.851 1.00 0.00 O ATOM 0 H GLY A 24 -5.995 -2.864 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.723 -4.509 6.368 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.485 -5.609 5.238 1.00 0.00 H new ATOM 388 N ARG A 25 -4.289 -6.401 4.078 1.00 0.00 N ATOM 389 CA ARG A 25 -3.063 -7.121 3.750 1.00 0.00 C ATOM 390 C ARG A 25 -1.870 -6.178 3.718 1.00 0.00 C ATOM 391 O ARG A 25 -1.929 -5.103 3.121 1.00 0.00 O ATOM 392 CB ARG A 25 -3.196 -7.833 2.400 1.00 0.00 C ATOM 393 CG ARG A 25 -3.010 -6.918 1.193 1.00 0.00 C ATOM 394 CD ARG A 25 -4.100 -7.136 0.156 1.00 0.00 C ATOM 395 NE ARG A 25 -4.279 -8.550 -0.167 1.00 0.00 N ATOM 396 CZ ARG A 25 -4.888 -8.988 -1.267 1.00 0.00 C ATOM 397 NH1 ARG A 25 -5.379 -8.127 -2.150 1.00 0.00 N ATOM 398 NH2 ARG A 25 -5.008 -10.290 -1.484 1.00 0.00 N ATOM 0 H ARG A 25 -5.073 -6.597 3.455 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.899 -7.866 4.528 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.461 -8.636 2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.180 -8.298 2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.019 -5.878 1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.035 -7.102 0.742 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.040 -6.728 0.528 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.851 -6.586 -0.752 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.916 -9.242 0.489 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.291 -7.124 -1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.844 -8.469 -2.991 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.634 -10.956 -0.808 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.475 -10.626 -2.327 1.00 0.00 H new ATOM 412 N THR A 26 -0.783 -6.588 4.349 1.00 0.00 N ATOM 413 CA THR A 26 0.417 -5.779 4.368 1.00 0.00 C ATOM 414 C THR A 26 1.538 -6.484 3.625 1.00 0.00 C ATOM 415 O THR A 26 2.381 -7.138 4.239 1.00 0.00 O ATOM 416 CB THR A 26 0.846 -5.473 5.796 1.00 0.00 C ATOM 417 OG1 THR A 26 -0.229 -5.665 6.699 1.00 0.00 O ATOM 418 CG2 THR A 26 1.347 -4.055 5.964 1.00 0.00 C ATOM 0 H THR A 26 -0.709 -7.472 4.852 1.00 0.00 H new ATOM 0 HA THR A 26 0.198 -4.836 3.868 1.00 0.00 H new ATOM 0 HB THR A 26 1.661 -6.163 6.014 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.070 -5.464 7.611 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.639 -3.893 7.002 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.208 -3.894 5.315 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.555 -3.355 5.696 1.00 0.00 H new ATOM 426 N PRO A 27 1.567 -6.364 2.288 1.00 0.00 N ATOM 427 CA PRO A 27 2.593 -6.994 1.467 1.00 0.00 C ATOM 428 C PRO A 27 3.969 -6.870 2.117 1.00 0.00 C ATOM 429 O PRO A 27 4.248 -5.895 2.809 1.00 0.00 O ATOM 430 CB PRO A 27 2.523 -6.222 0.137 1.00 0.00 C ATOM 431 CG PRO A 27 1.451 -5.187 0.305 1.00 0.00 C ATOM 432 CD PRO A 27 0.612 -5.614 1.471 1.00 0.00 C ATOM 0 HA PRO A 27 2.433 -8.064 1.335 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.481 -5.755 -0.092 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.289 -6.893 -0.690 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.888 -4.204 0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 27 0.846 -5.108 -0.598 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.200 -4.760 2.009 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.230 -6.232 1.161 1.00 0.00 H new ATOM 440 N LYS A 28 4.806 -7.881 1.928 1.00 0.00 N ATOM 441 CA LYS A 28 6.137 -7.907 2.535 1.00 0.00 C ATOM 442 C LYS A 28 6.867 -6.564 2.426 1.00 0.00 C ATOM 443 O LYS A 28 7.267 -5.990 3.441 1.00 0.00 O ATOM 444 CB LYS A 28 6.971 -9.021 1.902 1.00 0.00 C ATOM 445 CG LYS A 28 6.680 -10.401 2.480 1.00 0.00 C ATOM 446 CD LYS A 28 5.186 -10.634 2.674 1.00 0.00 C ATOM 447 CE LYS A 28 4.913 -11.986 3.313 1.00 0.00 C ATOM 448 NZ LYS A 28 3.559 -12.502 2.967 1.00 0.00 N ATOM 0 H LYS A 28 4.589 -8.698 1.358 1.00 0.00 H new ATOM 0 HA LYS A 28 6.004 -8.103 3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.784 -9.039 0.828 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.028 -8.794 2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.083 -11.165 1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.191 -10.509 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.771 -9.844 3.300 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.679 -10.576 1.711 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.668 -12.701 2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.003 -11.900 4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.413 -13.425 3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.837 -11.833 3.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.481 -12.609 1.935 1.00 0.00 H new ATOM 462 N PRO A 29 7.054 -6.035 1.205 1.00 0.00 N ATOM 463 CA PRO A 29 7.742 -4.754 1.010 1.00 0.00 C ATOM 464 C PRO A 29 7.026 -3.606 1.714 1.00 0.00 C ATOM 465 O PRO A 29 7.614 -2.889 2.529 1.00 0.00 O ATOM 466 CB PRO A 29 7.719 -4.552 -0.511 1.00 0.00 C ATOM 467 CG PRO A 29 6.645 -5.459 -1.010 1.00 0.00 C ATOM 468 CD PRO A 29 6.618 -6.629 -0.069 1.00 0.00 C ATOM 0 HA PRO A 29 8.748 -4.766 1.429 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.508 -3.514 -0.767 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.683 -4.801 -0.956 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.681 -4.950 -1.027 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.852 -5.784 -2.030 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.621 -7.063 0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.288 -7.425 -0.394 1.00 0.00 H new ATOM 476 N ILE A 30 5.749 -3.442 1.401 1.00 0.00 N ATOM 477 CA ILE A 30 4.945 -2.390 2.003 1.00 0.00 C ATOM 478 C ILE A 30 4.865 -2.562 3.514 1.00 0.00 C ATOM 479 O ILE A 30 4.767 -1.586 4.257 1.00 0.00 O ATOM 480 CB ILE A 30 3.519 -2.373 1.428 1.00 0.00 C ATOM 481 CG1 ILE A 30 3.561 -2.317 -0.105 1.00 0.00 C ATOM 482 CG2 ILE A 30 2.731 -1.205 2.005 1.00 0.00 C ATOM 483 CD1 ILE A 30 3.741 -0.922 -0.671 1.00 0.00 C ATOM 0 H ILE A 30 5.247 -4.026 0.732 1.00 0.00 H new ATOM 0 HA ILE A 30 5.434 -1.445 1.769 1.00 0.00 H new ATOM 0 HB ILE A 30 3.011 -3.294 1.714 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.376 -2.948 -0.458 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.637 -2.740 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.723 -1.205 1.589 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.676 -1.303 3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.228 -0.269 1.750 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.760 -0.971 -1.760 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.913 -0.290 -0.351 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.679 -0.501 -0.310 1.00 0.00 H new ATOM 495 N ALA A 31 4.904 -3.813 3.964 1.00 0.00 N ATOM 496 CA ALA A 31 4.834 -4.115 5.386 1.00 0.00 C ATOM 497 C ALA A 31 5.913 -3.358 6.143 1.00 0.00 C ATOM 498 O ALA A 31 5.656 -2.778 7.198 1.00 0.00 O ATOM 499 CB ALA A 31 4.970 -5.612 5.616 1.00 0.00 C ATOM 0 H ALA A 31 4.984 -4.633 3.362 1.00 0.00 H new ATOM 0 HA ALA A 31 3.862 -3.795 5.762 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.916 -5.822 6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.163 -6.134 5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.929 -5.954 5.227 1.00 0.00 H new ATOM 505 N GLN A 32 7.117 -3.347 5.586 1.00 0.00 N ATOM 506 CA GLN A 32 8.226 -2.636 6.201 1.00 0.00 C ATOM 507 C GLN A 32 7.924 -1.142 6.233 1.00 0.00 C ATOM 508 O GLN A 32 8.238 -0.451 7.204 1.00 0.00 O ATOM 509 CB GLN A 32 9.522 -2.896 5.431 1.00 0.00 C ATOM 510 CG GLN A 32 10.728 -2.171 6.006 1.00 0.00 C ATOM 511 CD GLN A 32 11.635 -1.605 4.931 1.00 0.00 C ATOM 512 OE1 GLN A 32 12.846 -1.824 4.945 1.00 0.00 O ATOM 513 NE2 GLN A 32 11.051 -0.870 3.991 1.00 0.00 N ATOM 0 H GLN A 32 7.348 -3.821 4.713 1.00 0.00 H new ATOM 0 HA GLN A 32 8.354 -2.998 7.221 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.722 -3.967 5.424 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.386 -2.591 4.394 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.387 -1.362 6.652 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.297 -2.859 6.631 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.043 -0.714 4.018 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.610 -0.462 3.242 1.00 0.00 H new ATOM 522 N ALA A 33 7.301 -0.652 5.163 1.00 0.00 N ATOM 523 CA ALA A 33 6.944 0.758 5.066 1.00 0.00 C ATOM 524 C ALA A 33 5.831 1.111 6.049 1.00 0.00 C ATOM 525 O ALA A 33 5.925 2.096 6.781 1.00 0.00 O ATOM 526 CB ALA A 33 6.525 1.099 3.643 1.00 0.00 C ATOM 0 H ALA A 33 7.034 -1.211 4.353 1.00 0.00 H new ATOM 0 HA ALA A 33 7.822 1.350 5.325 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.261 2.155 3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.350 0.893 2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.663 0.494 3.362 1.00 0.00 H new ATOM 532 N LEU A 34 4.779 0.298 6.061 1.00 0.00 N ATOM 533 CA LEU A 34 3.649 0.522 6.956 1.00 0.00 C ATOM 534 C LEU A 34 4.046 0.255 8.401 1.00 0.00 C ATOM 535 O LEU A 34 3.592 0.936 9.320 1.00 0.00 O ATOM 536 CB LEU A 34 2.473 -0.378 6.565 1.00 0.00 C ATOM 537 CG LEU A 34 1.409 0.287 5.691 1.00 0.00 C ATOM 538 CD1 LEU A 34 0.192 -0.614 5.555 1.00 0.00 C ATOM 539 CD2 LEU A 34 1.009 1.634 6.270 1.00 0.00 C ATOM 0 H LEU A 34 4.686 -0.522 5.461 1.00 0.00 H new ATOM 0 HA LEU A 34 3.345 1.565 6.864 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.862 -1.249 6.037 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.997 -0.743 7.475 1.00 0.00 H new ATOM 0 HG LEU A 34 1.832 0.449 4.699 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.555 -0.125 4.930 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.487 -1.558 5.096 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.230 -0.807 6.541 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.251 2.092 5.635 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.606 1.494 7.273 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.883 2.283 6.318 1.00 0.00 H new ATOM 551 N ALA A 35 4.899 -0.742 8.587 1.00 0.00 N ATOM 552 CA ALA A 35 5.369 -1.109 9.917 1.00 0.00 C ATOM 553 C ALA A 35 6.093 0.060 10.572 1.00 0.00 C ATOM 554 O ALA A 35 6.087 0.200 11.795 1.00 0.00 O ATOM 555 CB ALA A 35 6.281 -2.323 9.838 1.00 0.00 C ATOM 0 H ALA A 35 5.281 -1.313 7.833 1.00 0.00 H new ATOM 0 HA ALA A 35 4.505 -1.363 10.531 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.624 -2.586 10.839 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.733 -3.163 9.410 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.140 -2.092 9.208 1.00 0.00 H new ATOM 561 N GLU A 36 6.708 0.904 9.750 1.00 0.00 N ATOM 562 CA GLU A 36 7.427 2.068 10.250 1.00 0.00 C ATOM 563 C GLU A 36 6.452 3.159 10.692 1.00 0.00 C ATOM 564 O GLU A 36 6.823 4.072 11.430 1.00 0.00 O ATOM 565 CB GLU A 36 8.368 2.614 9.174 1.00 0.00 C ATOM 566 CG GLU A 36 9.489 1.658 8.805 1.00 0.00 C ATOM 567 CD GLU A 36 9.944 1.821 7.367 1.00 0.00 C ATOM 568 OE1 GLU A 36 9.696 2.898 6.785 1.00 0.00 O ATOM 569 OE2 GLU A 36 10.547 0.872 6.824 1.00 0.00 O ATOM 0 H GLU A 36 6.722 0.803 8.735 1.00 0.00 H new ATOM 0 HA GLU A 36 8.016 1.758 11.113 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.789 2.844 8.280 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.801 3.551 9.523 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.336 1.822 9.471 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.154 0.633 8.962 1.00 0.00 H new ATOM 576 N GLY A 37 5.203 3.057 10.240 1.00 0.00 N ATOM 577 CA GLY A 37 4.198 4.039 10.604 1.00 0.00 C ATOM 578 C GLY A 37 3.781 4.917 9.438 1.00 0.00 C ATOM 579 O GLY A 37 2.796 5.650 9.530 1.00 0.00 O ATOM 0 H GLY A 37 4.871 2.311 9.628 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.321 3.525 10.997 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.585 4.668 11.406 1.00 0.00 H new ATOM 583 N LYS A 38 4.529 4.849 8.341 1.00 0.00 N ATOM 584 CA LYS A 38 4.225 5.652 7.160 1.00 0.00 C ATOM 585 C LYS A 38 3.312 4.897 6.198 1.00 0.00 C ATOM 586 O LYS A 38 3.309 3.667 6.165 1.00 0.00 O ATOM 587 CB LYS A 38 5.517 6.051 6.445 1.00 0.00 C ATOM 588 CG LYS A 38 6.570 6.633 7.375 1.00 0.00 C ATOM 589 CD LYS A 38 7.499 7.585 6.638 1.00 0.00 C ATOM 590 CE LYS A 38 8.587 6.833 5.888 1.00 0.00 C ATOM 591 NZ LYS A 38 9.888 7.556 5.926 1.00 0.00 N ATOM 0 H LYS A 38 5.348 4.248 8.245 1.00 0.00 H new ATOM 0 HA LYS A 38 3.704 6.550 7.491 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.930 5.176 5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.284 6.782 5.671 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.082 7.161 8.194 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.152 5.825 7.818 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.922 8.188 5.936 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.955 8.273 7.349 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.710 5.842 6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.281 6.690 4.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.603 7.011 5.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 9.778 8.492 5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.193 7.670 6.914 1.00 0.00 H new ATOM 605 N SER A 39 2.548 5.646 5.409 1.00 0.00 N ATOM 606 CA SER A 39 1.636 5.056 4.434 1.00 0.00 C ATOM 607 C SER A 39 2.339 4.877 3.093 1.00 0.00 C ATOM 608 O SER A 39 3.483 5.298 2.924 1.00 0.00 O ATOM 609 CB SER A 39 0.399 5.940 4.260 1.00 0.00 C ATOM 610 OG SER A 39 -0.724 5.172 3.865 1.00 0.00 O ATOM 0 H SER A 39 2.542 6.666 5.426 1.00 0.00 H new ATOM 0 HA SER A 39 1.322 4.079 4.802 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.181 6.454 5.196 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.599 6.708 3.513 1.00 0.00 H new ATOM 0 HG SER A 39 -1.502 5.759 3.762 1.00 0.00 H new ATOM 616 N LEU A 40 1.653 4.253 2.141 1.00 0.00 N ATOM 617 CA LEU A 40 2.226 4.026 0.818 1.00 0.00 C ATOM 618 C LEU A 40 2.460 5.336 0.061 1.00 0.00 C ATOM 619 O LEU A 40 3.009 5.329 -1.041 1.00 0.00 O ATOM 620 CB LEU A 40 1.330 3.109 -0.012 1.00 0.00 C ATOM 621 CG LEU A 40 1.945 2.657 -1.338 1.00 0.00 C ATOM 622 CD1 LEU A 40 3.297 2.005 -1.099 1.00 0.00 C ATOM 623 CD2 LEU A 40 1.013 1.703 -2.065 1.00 0.00 C ATOM 0 H LEU A 40 0.705 3.897 2.259 1.00 0.00 H new ATOM 0 HA LEU A 40 3.192 3.546 0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.085 2.227 0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.393 3.626 -0.218 1.00 0.00 H new ATOM 0 HG LEU A 40 2.090 3.535 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.722 1.689 -2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.967 2.721 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.173 1.137 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.470 1.394 -3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.833 0.826 -1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.066 2.204 -2.269 1.00 0.00 H new ATOM 635 N ASP A 41 2.042 6.458 0.645 1.00 0.00 N ATOM 636 CA ASP A 41 2.214 7.758 0.004 1.00 0.00 C ATOM 637 C ASP A 41 3.668 7.979 -0.409 1.00 0.00 C ATOM 638 O ASP A 41 3.952 8.759 -1.317 1.00 0.00 O ATOM 639 CB ASP A 41 1.765 8.877 0.946 1.00 0.00 C ATOM 640 CG ASP A 41 0.261 8.909 1.130 1.00 0.00 C ATOM 641 OD1 ASP A 41 -0.279 7.983 1.770 1.00 0.00 O ATOM 642 OD2 ASP A 41 -0.378 9.861 0.634 1.00 0.00 O ATOM 0 H ASP A 41 1.584 6.492 1.556 1.00 0.00 H new ATOM 0 HA ASP A 41 1.596 7.775 -0.893 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.244 8.746 1.916 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.101 9.836 0.552 1.00 0.00 H new ATOM 647 N ASP A 42 4.583 7.283 0.258 1.00 0.00 N ATOM 648 CA ASP A 42 6.003 7.401 -0.047 1.00 0.00 C ATOM 649 C ASP A 42 6.325 6.752 -1.391 1.00 0.00 C ATOM 650 O ASP A 42 7.160 7.249 -2.146 1.00 0.00 O ATOM 651 CB ASP A 42 6.838 6.753 1.059 1.00 0.00 C ATOM 652 CG ASP A 42 8.162 7.460 1.272 1.00 0.00 C ATOM 653 OD1 ASP A 42 8.153 8.697 1.449 1.00 0.00 O ATOM 654 OD2 ASP A 42 9.208 6.778 1.261 1.00 0.00 O ATOM 0 H ASP A 42 4.366 6.632 1.013 1.00 0.00 H new ATOM 0 HA ASP A 42 6.251 8.461 -0.106 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.271 6.760 1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.023 5.709 0.807 1.00 0.00 H new ATOM 659 N PHE A 43 5.656 5.639 -1.684 1.00 0.00 N ATOM 660 CA PHE A 43 5.872 4.925 -2.941 1.00 0.00 C ATOM 661 C PHE A 43 4.650 5.025 -3.850 1.00 0.00 C ATOM 662 O PHE A 43 4.457 4.192 -4.735 1.00 0.00 O ATOM 663 CB PHE A 43 6.191 3.448 -2.678 1.00 0.00 C ATOM 664 CG PHE A 43 6.905 3.195 -1.379 1.00 0.00 C ATOM 665 CD1 PHE A 43 7.902 4.051 -0.940 1.00 0.00 C ATOM 666 CD2 PHE A 43 6.577 2.097 -0.600 1.00 0.00 C ATOM 667 CE1 PHE A 43 8.559 3.817 0.253 1.00 0.00 C ATOM 668 CE2 PHE A 43 7.231 1.857 0.593 1.00 0.00 C ATOM 669 CZ PHE A 43 8.223 2.719 1.020 1.00 0.00 C ATOM 0 H PHE A 43 4.962 5.213 -1.070 1.00 0.00 H new ATOM 0 HA PHE A 43 6.720 5.393 -3.440 1.00 0.00 H new ATOM 0 HB2 PHE A 43 5.261 2.880 -2.685 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.803 3.068 -3.496 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.169 4.911 -1.537 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.801 1.421 -0.929 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.334 4.492 0.585 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.967 0.997 1.191 1.00 0.00 H new ATOM 0 HZ PHE A 43 8.735 2.534 1.953 1.00 0.00 H new ATOM 679 N LEU A 44 3.822 6.041 -3.626 1.00 0.00 N ATOM 680 CA LEU A 44 2.620 6.232 -4.429 1.00 0.00 C ATOM 681 C LEU A 44 2.971 6.469 -5.898 1.00 0.00 C ATOM 682 O LEU A 44 3.482 7.527 -6.266 1.00 0.00 O ATOM 683 CB LEU A 44 1.785 7.393 -3.872 1.00 0.00 C ATOM 684 CG LEU A 44 2.246 8.799 -4.269 1.00 0.00 C ATOM 685 CD1 LEU A 44 1.521 9.263 -5.524 1.00 0.00 C ATOM 686 CD2 LEU A 44 2.014 9.778 -3.127 1.00 0.00 C ATOM 0 H LEU A 44 3.961 6.742 -2.898 1.00 0.00 H new ATOM 0 HA LEU A 44 2.025 5.321 -4.374 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.754 7.264 -4.200 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.784 7.325 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 44 3.315 8.764 -4.481 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.861 10.264 -5.792 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.735 8.576 -6.343 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.447 9.282 -5.338 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.347 10.772 -3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.952 9.809 -2.885 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.577 9.455 -2.251 1.00 0.00 H new ATOM 698 N ILE A 45 2.694 5.470 -6.735 1.00 0.00 N ATOM 699 CA ILE A 45 2.975 5.557 -8.167 1.00 0.00 C ATOM 700 C ILE A 45 4.353 6.160 -8.435 1.00 0.00 C ATOM 701 O ILE A 45 4.441 7.399 -8.566 1.00 0.00 O ATOM 702 CB ILE A 45 1.904 6.394 -8.896 1.00 0.00 C ATOM 703 CG1 ILE A 45 0.510 5.853 -8.576 1.00 0.00 C ATOM 704 CG2 ILE A 45 2.150 6.384 -10.399 1.00 0.00 C ATOM 705 CD1 ILE A 45 -0.608 6.827 -8.883 1.00 0.00 C ATOM 706 OXT ILE A 45 5.331 5.387 -8.510 1.00 0.00 O ATOM 0 H ILE A 45 2.273 4.587 -6.444 1.00 0.00 H new ATOM 0 HA ILE A 45 2.957 4.537 -8.552 1.00 0.00 H new ATOM 0 HB ILE A 45 1.968 7.425 -8.548 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.347 4.937 -9.143 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.467 5.586 -7.520 1.00 0.00 H new ATOM 0 HG21 ILE A 45 1.385 6.979 -10.897 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.133 6.806 -10.610 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.109 5.359 -10.768 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.566 6.373 -8.630 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.471 7.735 -8.296 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.593 7.075 -9.944 1.00 0.00 H new