USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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 8 LYS NZ :NH3+ -108:sc= -2.11 (180deg=-5.2!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.13 K(o=-1.1,f=-4.8!) USER MOD Single : A 19 THR OG1 : rot -37:sc= 0.0697 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -135:sc= -0.581 (180deg=-1.4) USER MOD Single : A 43 LYS NZ :NH3+ -175:sc= -0.276 (180deg=-0.399) USER MOD Single : A 44 LYS NZ :NH3+ 162:sc= -0.484 (180deg=-1.38!) USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 8 16.831 -7.381 18.157 1.00 0.00 N ATOM 84 CA LYS A 8 17.804 -6.959 17.160 1.00 0.00 C ATOM 85 C LYS A 8 17.424 -7.489 15.784 1.00 0.00 C ATOM 86 O LYS A 8 17.779 -6.898 14.763 1.00 0.00 O ATOM 87 CB LYS A 8 19.186 -7.480 17.540 1.00 0.00 C ATOM 88 CG LYS A 8 19.548 -7.176 19.002 1.00 0.00 C ATOM 89 CD LYS A 8 20.564 -8.187 19.574 1.00 0.00 C ATOM 90 CE LYS A 8 21.573 -8.695 18.529 1.00 0.00 C ATOM 91 NZ LYS A 8 22.051 -7.591 17.646 1.00 0.00 N ATOM 0 HA LYS A 8 17.817 -5.870 17.126 1.00 0.00 H new ATOM 0 HB2 LYS A 8 19.222 -8.557 17.377 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.932 -7.033 16.884 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.962 -6.170 19.070 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.643 -7.190 19.609 1.00 0.00 H new ATOM 0 HD2 LYS A 8 21.107 -7.720 20.396 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.024 -9.037 19.991 1.00 0.00 H new ATOM 0 HE2 LYS A 8 22.424 -9.151 19.035 1.00 0.00 H new ATOM 0 HE3 LYS A 8 21.109 -9.472 17.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.638 -7.701 16.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.761 -6.676 18.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 23.088 -7.625 17.578 1.00 0.00 H new ATOM 105 N ALA A 9 16.709 -8.611 15.764 1.00 0.00 N ATOM 106 CA ALA A 9 16.276 -9.248 14.516 1.00 0.00 C ATOM 107 C ALA A 9 15.861 -8.213 13.473 1.00 0.00 C ATOM 108 O ALA A 9 16.519 -8.061 12.443 1.00 0.00 O ATOM 109 CB ALA A 9 15.110 -10.191 14.797 1.00 0.00 C ATOM 0 H ALA A 9 16.413 -9.105 16.606 1.00 0.00 H new ATOM 0 HA ALA A 9 17.119 -9.810 14.115 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.791 -10.662 13.867 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.425 -10.959 15.504 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.280 -9.626 15.221 1.00 0.00 H new ATOM 115 N ALA A 10 14.766 -7.508 13.740 1.00 0.00 N ATOM 116 CA ALA A 10 14.267 -6.492 12.817 1.00 0.00 C ATOM 117 C ALA A 10 15.332 -5.431 12.565 1.00 0.00 C ATOM 118 O ALA A 10 15.651 -5.120 11.418 1.00 0.00 O ATOM 119 CB ALA A 10 13.007 -5.843 13.383 1.00 0.00 C ATOM 0 H ALA A 10 14.208 -7.621 14.586 1.00 0.00 H new ATOM 0 HA ALA A 10 14.024 -6.973 11.870 1.00 0.00 H new ATOM 0 HB1 ALA A 10 12.643 -5.087 12.687 1.00 0.00 H new ATOM 0 HB2 ALA A 10 12.239 -6.603 13.527 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.237 -5.374 14.340 1.00 0.00 H new ATOM 125 N PHE A 11 15.880 -4.878 13.643 1.00 0.00 N ATOM 126 CA PHE A 11 16.912 -3.849 13.537 1.00 0.00 C ATOM 127 C PHE A 11 18.032 -4.316 12.614 1.00 0.00 C ATOM 128 O PHE A 11 18.610 -3.522 11.871 1.00 0.00 O ATOM 129 CB PHE A 11 17.476 -3.536 14.921 1.00 0.00 C ATOM 130 CG PHE A 11 17.957 -2.102 15.049 1.00 0.00 C ATOM 131 CD1 PHE A 11 17.032 -1.068 15.101 1.00 0.00 C ATOM 132 CD2 PHE A 11 19.319 -1.812 15.118 1.00 0.00 C ATOM 133 CE1 PHE A 11 17.461 0.245 15.220 1.00 0.00 C ATOM 134 CE2 PHE A 11 19.741 -0.498 15.237 1.00 0.00 C ATOM 135 CZ PHE A 11 18.813 0.528 15.288 1.00 0.00 C ATOM 0 H PHE A 11 15.627 -5.124 14.600 1.00 0.00 H new ATOM 0 HA PHE A 11 16.466 -2.947 13.119 1.00 0.00 H new ATOM 0 HB2 PHE A 11 16.709 -3.726 15.672 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.304 -4.213 15.133 1.00 0.00 H new ATOM 0 HD1 PHE A 11 15.976 -1.287 15.049 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.044 -2.611 15.079 1.00 0.00 H new ATOM 0 HE1 PHE A 11 16.739 1.047 15.260 1.00 0.00 H new ATOM 0 HE2 PHE A 11 20.796 -0.274 15.290 1.00 0.00 H new ATOM 0 HZ PHE A 11 19.145 1.551 15.381 1.00 0.00 H new ATOM 145 N ASN A 12 18.333 -5.610 12.666 1.00 0.00 N ATOM 146 CA ASN A 12 19.384 -6.189 11.837 1.00 0.00 C ATOM 147 C ASN A 12 18.930 -6.280 10.386 1.00 0.00 C ATOM 148 O ASN A 12 19.710 -6.040 9.464 1.00 0.00 O ATOM 149 CB ASN A 12 19.749 -7.577 12.355 1.00 0.00 C ATOM 150 CG ASN A 12 21.197 -7.905 12.014 1.00 0.00 C ATOM 151 OD1 ASN A 12 22.124 -7.294 12.546 1.00 0.00 O ATOM 152 ND2 ASN A 12 21.392 -8.873 11.125 1.00 0.00 N ATOM 0 H ASN A 12 17.862 -6.279 13.275 1.00 0.00 H new ATOM 0 HA ASN A 12 20.262 -5.545 11.887 1.00 0.00 H new ATOM 0 HB2 ASN A 12 19.604 -7.619 13.434 1.00 0.00 H new ATOM 0 HB3 ASN A 12 19.087 -8.323 11.915 1.00 0.00 H new ATOM 0 HD21 ASN A 12 22.340 -9.137 10.858 1.00 0.00 H new ATOM 0 HD22 ASN A 12 20.593 -9.352 10.710 1.00 0.00 H new ATOM 159 N SER A 13 17.663 -6.630 10.188 1.00 0.00 N ATOM 160 CA SER A 13 17.103 -6.755 8.843 1.00 0.00 C ATOM 161 C SER A 13 17.301 -5.464 8.067 1.00 0.00 C ATOM 162 O SER A 13 17.383 -5.472 6.839 1.00 0.00 O ATOM 163 CB SER A 13 15.612 -7.075 8.910 1.00 0.00 C ATOM 164 OG SER A 13 15.224 -7.862 7.795 1.00 0.00 O ATOM 0 H SER A 13 17.004 -6.832 10.940 1.00 0.00 H new ATOM 0 HA SER A 13 17.622 -7.568 8.336 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.389 -7.608 9.834 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.036 -6.150 8.928 1.00 0.00 H new ATOM 0 HG SER A 13 14.266 -8.061 7.852 1.00 0.00 H new ATOM 170 N LEU A 14 17.366 -4.353 8.790 1.00 0.00 N ATOM 171 CA LEU A 14 17.543 -3.050 8.167 1.00 0.00 C ATOM 172 C LEU A 14 18.989 -2.863 7.723 1.00 0.00 C ATOM 173 O LEU A 14 19.263 -2.195 6.726 1.00 0.00 O ATOM 174 CB LEU A 14 17.155 -1.949 9.151 1.00 0.00 C ATOM 175 CG LEU A 14 17.429 -0.548 8.568 1.00 0.00 C ATOM 176 CD1 LEU A 14 16.460 -0.221 7.423 1.00 0.00 C ATOM 177 CD2 LEU A 14 17.340 0.537 9.649 1.00 0.00 C ATOM 0 H LEU A 14 17.299 -4.329 9.808 1.00 0.00 H new ATOM 0 HA LEU A 14 16.899 -2.992 7.289 1.00 0.00 H new ATOM 0 HB2 LEU A 14 16.098 -2.040 9.402 1.00 0.00 H new ATOM 0 HB3 LEU A 14 17.714 -2.074 10.078 1.00 0.00 H new ATOM 0 HG LEU A 14 18.445 -0.562 8.173 1.00 0.00 H new ATOM 0 HD11 LEU A 14 16.679 0.773 7.034 1.00 0.00 H new ATOM 0 HD12 LEU A 14 16.576 -0.956 6.627 1.00 0.00 H new ATOM 0 HD13 LEU A 14 15.436 -0.247 7.795 1.00 0.00 H new ATOM 0 HD21 LEU A 14 17.539 1.512 9.203 1.00 0.00 H new ATOM 0 HD22 LEU A 14 16.341 0.534 10.086 1.00 0.00 H new ATOM 0 HD23 LEU A 14 18.077 0.337 10.427 1.00 0.00 H new ATOM 189 N GLN A 15 19.913 -3.451 8.477 1.00 0.00 N ATOM 190 CA GLN A 15 21.336 -3.345 8.175 1.00 0.00 C ATOM 191 C GLN A 15 21.740 -4.352 7.104 1.00 0.00 C ATOM 192 O GLN A 15 22.692 -4.127 6.357 1.00 0.00 O ATOM 193 CB GLN A 15 22.151 -3.581 9.442 1.00 0.00 C ATOM 194 CG GLN A 15 23.600 -3.140 9.260 1.00 0.00 C ATOM 195 CD GLN A 15 23.682 -1.620 9.190 1.00 0.00 C ATOM 196 OE1 GLN A 15 22.665 -0.940 9.063 1.00 0.00 O ATOM 197 NE2 GLN A 15 24.896 -1.087 9.273 1.00 0.00 N ATOM 0 H GLN A 15 19.700 -4.008 9.305 1.00 0.00 H new ATOM 0 HA GLN A 15 21.535 -2.342 7.796 1.00 0.00 H new ATOM 0 HB2 GLN A 15 21.704 -3.034 10.272 1.00 0.00 H new ATOM 0 HB3 GLN A 15 22.121 -4.638 9.705 1.00 0.00 H new ATOM 0 HG2 GLN A 15 24.206 -3.507 10.088 1.00 0.00 H new ATOM 0 HG3 GLN A 15 24.009 -3.576 8.349 1.00 0.00 H new ATOM 0 HE21 GLN A 15 25.712 -1.690 9.378 1.00 0.00 H new ATOM 0 HE22 GLN A 15 25.012 -0.074 9.232 1.00 0.00 H new ATOM 206 N ALA A 16 21.014 -5.462 7.034 1.00 0.00 N ATOM 207 CA ALA A 16 21.302 -6.504 6.052 1.00 0.00 C ATOM 208 C ALA A 16 20.606 -6.216 4.722 1.00 0.00 C ATOM 209 O ALA A 16 20.574 -7.071 3.837 1.00 0.00 O ATOM 210 CB ALA A 16 20.853 -7.861 6.587 1.00 0.00 C ATOM 0 H ALA A 16 20.222 -5.665 7.644 1.00 0.00 H new ATOM 0 HA ALA A 16 22.378 -6.518 5.878 1.00 0.00 H new ATOM 0 HB1 ALA A 16 21.071 -8.633 5.849 1.00 0.00 H new ATOM 0 HB2 ALA A 16 21.386 -8.082 7.512 1.00 0.00 H new ATOM 0 HB3 ALA A 16 19.781 -7.838 6.783 1.00 0.00 H new ATOM 237 N THR A 19 23.342 -3.136 2.308 1.00 0.00 N ATOM 238 CA THR A 19 24.723 -3.611 2.279 1.00 0.00 C ATOM 239 C THR A 19 25.319 -3.424 0.887 1.00 0.00 C ATOM 240 O THR A 19 26.258 -4.123 0.507 1.00 0.00 O ATOM 241 CB THR A 19 24.779 -5.088 2.672 1.00 0.00 C ATOM 242 OG1 THR A 19 24.044 -5.863 1.738 1.00 0.00 O ATOM 243 CG2 THR A 19 24.225 -5.308 4.082 1.00 0.00 C ATOM 0 HA THR A 19 25.305 -3.029 2.993 1.00 0.00 H new ATOM 0 HB THR A 19 25.823 -5.402 2.665 1.00 0.00 H new ATOM 0 HG1 THR A 19 23.252 -5.363 1.450 1.00 0.00 H new ATOM 0 HG21 THR A 19 24.278 -6.367 4.333 1.00 0.00 H new ATOM 0 HG22 THR A 19 24.815 -4.736 4.798 1.00 0.00 H new ATOM 0 HG23 THR A 19 23.187 -4.978 4.121 1.00 0.00 H new ATOM 251 N GLU A 20 24.768 -2.481 0.129 1.00 0.00 N ATOM 252 CA GLU A 20 25.241 -2.203 -1.220 1.00 0.00 C ATOM 253 C GLU A 20 26.167 -0.989 -1.242 1.00 0.00 C ATOM 254 O GLU A 20 26.656 -0.595 -2.300 1.00 0.00 O ATOM 255 CB GLU A 20 24.041 -1.949 -2.125 1.00 0.00 C ATOM 256 CG GLU A 20 23.967 -2.963 -3.264 1.00 0.00 C ATOM 257 CD GLU A 20 24.016 -4.384 -2.716 1.00 0.00 C ATOM 258 OE1 GLU A 20 23.792 -4.561 -1.500 1.00 0.00 O ATOM 259 OE2 GLU A 20 24.280 -5.317 -3.503 1.00 0.00 O ATOM 0 H GLU A 20 23.989 -1.894 0.429 1.00 0.00 H new ATOM 0 HA GLU A 20 25.806 -3.065 -1.576 1.00 0.00 H new ATOM 0 HB2 GLU A 20 23.125 -1.996 -1.536 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.103 -0.942 -2.538 1.00 0.00 H new ATOM 0 HG2 GLU A 20 23.047 -2.817 -3.830 1.00 0.00 H new ATOM 0 HG3 GLU A 20 24.795 -2.804 -3.955 1.00 0.00 H new ATOM 266 N TYR A 21 26.395 -0.390 -0.081 1.00 0.00 N ATOM 267 CA TYR A 21 27.253 0.788 0.018 1.00 0.00 C ATOM 268 C TYR A 21 28.514 0.504 0.837 1.00 0.00 C ATOM 269 O TYR A 21 29.409 1.345 0.908 1.00 0.00 O ATOM 270 CB TYR A 21 26.477 1.931 0.663 1.00 0.00 C ATOM 271 CG TYR A 21 25.702 2.753 -0.341 1.00 0.00 C ATOM 272 CD1 TYR A 21 26.335 3.764 -1.049 1.00 0.00 C ATOM 273 CD2 TYR A 21 24.356 2.499 -0.560 1.00 0.00 C ATOM 274 CE1 TYR A 21 25.625 4.516 -1.968 1.00 0.00 C ATOM 275 CE2 TYR A 21 23.649 3.254 -1.481 1.00 0.00 C ATOM 276 CZ TYR A 21 24.286 4.258 -2.180 1.00 0.00 C ATOM 277 OH TYR A 21 23.581 5.007 -3.093 1.00 0.00 O ATOM 0 H TYR A 21 25.999 -0.699 0.807 1.00 0.00 H new ATOM 0 HA TYR A 21 27.561 1.063 -0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 21 25.787 1.524 1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 21 27.171 2.579 1.198 1.00 0.00 H new ATOM 0 HD1 TYR A 21 27.383 3.964 -0.883 1.00 0.00 H new ATOM 0 HD2 TYR A 21 23.859 1.712 -0.012 1.00 0.00 H new ATOM 0 HE1 TYR A 21 26.118 5.304 -2.519 1.00 0.00 H new ATOM 0 HE2 TYR A 21 22.601 3.057 -1.652 1.00 0.00 H new ATOM 0 HH TYR A 21 22.652 4.697 -3.123 1.00 0.00 H new ATOM 287 N ILE A 22 28.578 -0.665 1.473 1.00 0.00 N ATOM 288 CA ILE A 22 29.732 -1.010 2.303 1.00 0.00 C ATOM 289 C ILE A 22 30.813 -1.750 1.501 1.00 0.00 C ATOM 290 O ILE A 22 31.995 -1.428 1.618 1.00 0.00 O ATOM 291 CB ILE A 22 29.267 -1.840 3.517 1.00 0.00 C ATOM 292 CG1 ILE A 22 28.342 -1.000 4.437 1.00 0.00 C ATOM 293 CG2 ILE A 22 30.460 -2.402 4.307 1.00 0.00 C ATOM 294 CD1 ILE A 22 29.118 -0.064 5.375 1.00 0.00 C ATOM 0 H ILE A 22 27.854 -1.382 1.431 1.00 0.00 H new ATOM 0 HA ILE A 22 30.188 -0.086 2.659 1.00 0.00 H new ATOM 0 HB ILE A 22 28.696 -2.687 3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.666 -0.408 3.820 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.724 -1.672 5.033 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.094 -2.981 5.155 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.056 -3.044 3.658 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.077 -1.579 4.668 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.416 0.496 5.993 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.775 -0.653 6.015 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.715 0.630 4.784 1.00 0.00 H new ATOM 306 N GLY A 23 30.422 -2.740 0.702 1.00 0.00 N ATOM 307 CA GLY A 23 31.384 -3.509 -0.090 1.00 0.00 C ATOM 308 C GLY A 23 32.177 -2.617 -1.041 1.00 0.00 C ATOM 309 O GLY A 23 33.237 -3.011 -1.526 1.00 0.00 O ATOM 0 H GLY A 23 29.451 -3.029 0.585 1.00 0.00 H new ATOM 0 HA2 GLY A 23 32.071 -4.030 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.856 -4.272 -0.662 1.00 0.00 H new ATOM 313 N TYR A 24 31.668 -1.419 -1.311 1.00 0.00 N ATOM 314 CA TYR A 24 32.351 -0.492 -2.210 1.00 0.00 C ATOM 315 C TYR A 24 33.314 0.394 -1.433 1.00 0.00 C ATOM 316 O TYR A 24 34.293 0.896 -1.986 1.00 0.00 O ATOM 317 CB TYR A 24 31.333 0.358 -2.963 1.00 0.00 C ATOM 318 CG TYR A 24 30.431 -0.479 -3.849 1.00 0.00 C ATOM 319 CD1 TYR A 24 30.859 -0.878 -5.110 1.00 0.00 C ATOM 320 CD2 TYR A 24 29.176 -0.864 -3.401 1.00 0.00 C ATOM 321 CE1 TYR A 24 30.033 -1.652 -5.910 1.00 0.00 C ATOM 322 CE2 TYR A 24 28.358 -1.638 -4.202 1.00 0.00 C ATOM 323 CZ TYR A 24 28.789 -2.027 -5.453 1.00 0.00 C ATOM 324 OH TYR A 24 27.971 -2.798 -6.248 1.00 0.00 O ATOM 0 H TYR A 24 30.792 -1.068 -0.924 1.00 0.00 H new ATOM 0 HA TYR A 24 32.926 -1.070 -2.934 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.725 0.912 -2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.857 1.094 -3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 24 31.835 -0.585 -5.466 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.837 -0.558 -2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 24 30.364 -1.961 -6.890 1.00 0.00 H new ATOM 0 HE2 TYR A 24 27.382 -1.938 -3.849 1.00 0.00 H new ATOM 0 HH TYR A 24 27.130 -2.975 -5.777 1.00 0.00 H new ATOM 334 N ALA A 25 33.042 0.575 -0.145 1.00 0.00 N ATOM 335 CA ALA A 25 33.900 1.390 0.707 1.00 0.00 C ATOM 336 C ALA A 25 35.258 0.716 0.901 1.00 0.00 C ATOM 337 O ALA A 25 36.200 1.334 1.396 1.00 0.00 O ATOM 338 CB ALA A 25 33.231 1.609 2.061 1.00 0.00 C ATOM 0 H ALA A 25 32.236 0.169 0.331 1.00 0.00 H new ATOM 0 HA ALA A 25 34.056 2.354 0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 25 33.878 2.219 2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 25 32.278 2.119 1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.058 0.646 2.542 1.00 0.00 H new ATOM 344 N TRP A 26 35.354 -0.555 0.508 1.00 0.00 N ATOM 345 CA TRP A 26 36.596 -1.309 0.640 1.00 0.00 C ATOM 346 C TRP A 26 37.560 -0.941 -0.481 1.00 0.00 C ATOM 347 O TRP A 26 38.763 -0.802 -0.260 1.00 0.00 O ATOM 348 CB TRP A 26 36.300 -2.808 0.601 1.00 0.00 C ATOM 349 CG TRP A 26 36.481 -3.469 1.931 1.00 0.00 C ATOM 350 CD1 TRP A 26 35.506 -3.714 2.852 1.00 0.00 C ATOM 351 CD2 TRP A 26 37.710 -3.973 2.497 1.00 0.00 C ATOM 352 NE1 TRP A 26 36.060 -4.329 3.935 1.00 0.00 N ATOM 353 CE2 TRP A 26 37.399 -4.504 3.757 1.00 0.00 C ATOM 354 CE3 TRP A 26 39.036 -4.025 2.063 1.00 0.00 C ATOM 355 CZ2 TRP A 26 38.362 -5.075 4.572 1.00 0.00 C ATOM 356 CZ3 TRP A 26 40.006 -4.596 2.877 1.00 0.00 C ATOM 357 CH2 TRP A 26 39.671 -5.116 4.120 1.00 0.00 C ATOM 0 H TRP A 26 34.584 -1.082 0.096 1.00 0.00 H new ATOM 0 HA TRP A 26 37.058 -1.060 1.595 1.00 0.00 H new ATOM 0 HB2 TRP A 26 35.277 -2.963 0.260 1.00 0.00 H new ATOM 0 HB3 TRP A 26 36.955 -3.284 -0.129 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.462 -3.461 2.741 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.543 -4.619 4.765 1.00 0.00 H new ATOM 0 HE3 TRP A 26 39.307 -3.623 1.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 38.099 -5.479 5.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 41.031 -4.636 2.540 1.00 0.00 H new ATOM 0 HH2 TRP A 26 40.438 -5.556 4.740 1.00 0.00 H new ATOM 368 N ALA A 27 37.023 -0.786 -1.686 1.00 0.00 N ATOM 369 CA ALA A 27 37.832 -0.435 -2.850 1.00 0.00 C ATOM 370 C ALA A 27 38.505 0.918 -2.645 1.00 0.00 C ATOM 371 O ALA A 27 39.591 1.167 -3.166 1.00 0.00 O ATOM 372 CB ALA A 27 36.957 -0.398 -4.099 1.00 0.00 C ATOM 0 H ALA A 27 36.029 -0.898 -1.884 1.00 0.00 H new ATOM 0 HA ALA A 27 38.606 -1.192 -2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 27 37.567 -0.136 -4.963 1.00 0.00 H new ATOM 0 HB2 ALA A 27 36.507 -1.378 -4.257 1.00 0.00 H new ATOM 0 HB3 ALA A 27 36.171 0.346 -3.971 1.00 0.00 H new ATOM 378 N MET A 28 37.852 1.788 -1.882 1.00 0.00 N ATOM 379 CA MET A 28 38.384 3.119 -1.604 1.00 0.00 C ATOM 380 C MET A 28 39.501 3.033 -0.569 1.00 0.00 C ATOM 381 O MET A 28 40.374 3.898 -0.513 1.00 0.00 O ATOM 382 CB MET A 28 37.263 4.033 -1.083 1.00 0.00 C ATOM 383 CG MET A 28 36.588 4.890 -2.176 1.00 0.00 C ATOM 384 SD MET A 28 37.762 5.712 -3.270 1.00 0.00 S ATOM 385 CE MET A 28 36.921 5.558 -4.853 1.00 0.00 C ATOM 0 H MET A 28 36.951 1.596 -1.444 1.00 0.00 H new ATOM 0 HA MET A 28 38.787 3.536 -2.527 1.00 0.00 H new ATOM 0 HB2 MET A 28 36.504 3.419 -0.598 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.673 4.694 -0.320 1.00 0.00 H new ATOM 0 HG2 MET A 28 35.932 4.255 -2.771 1.00 0.00 H new ATOM 0 HG3 MET A 28 35.958 5.642 -1.700 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.526 6.021 -5.633 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.774 4.503 -5.086 1.00 0.00 H new ATOM 0 HE3 MET A 28 35.953 6.056 -4.801 1.00 0.00 H new ATOM 395 N VAL A 29 39.472 1.985 0.248 1.00 0.00 N ATOM 396 CA VAL A 29 40.481 1.788 1.277 1.00 0.00 C ATOM 397 C VAL A 29 41.760 1.231 0.661 1.00 0.00 C ATOM 398 O VAL A 29 42.861 1.508 1.139 1.00 0.00 O ATOM 399 CB VAL A 29 39.941 0.831 2.336 1.00 0.00 C ATOM 400 CG1 VAL A 29 41.007 0.521 3.376 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.700 1.418 3.003 1.00 0.00 C ATOM 0 H VAL A 29 38.757 1.258 0.215 1.00 0.00 H new ATOM 0 HA VAL A 29 40.714 2.745 1.743 1.00 0.00 H new ATOM 0 HB VAL A 29 39.662 -0.101 1.844 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.600 -0.163 4.121 1.00 0.00 H new ATOM 0 HG12 VAL A 29 41.866 0.059 2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.319 1.445 3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.328 0.723 3.755 1.00 0.00 H new ATOM 0 HG22 VAL A 29 38.956 2.365 3.479 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.928 1.587 2.252 1.00 0.00 H new ATOM 411 N VAL A 30 41.609 0.447 -0.402 1.00 0.00 N ATOM 412 CA VAL A 30 42.742 -0.148 -1.086 1.00 0.00 C ATOM 413 C VAL A 30 43.490 0.909 -1.892 1.00 0.00 C ATOM 414 O VAL A 30 44.719 0.898 -1.954 1.00 0.00 O ATOM 415 CB VAL A 30 42.244 -1.257 -2.006 1.00 0.00 C ATOM 416 CG1 VAL A 30 43.401 -1.861 -2.781 1.00 0.00 C ATOM 417 CG2 VAL A 30 41.514 -2.331 -1.206 1.00 0.00 C ATOM 0 H VAL A 30 40.704 0.210 -0.808 1.00 0.00 H new ATOM 0 HA VAL A 30 43.429 -0.566 -0.350 1.00 0.00 H new ATOM 0 HB VAL A 30 41.540 -0.825 -2.718 1.00 0.00 H new ATOM 0 HG11 VAL A 30 43.029 -2.651 -3.433 1.00 0.00 H new ATOM 0 HG12 VAL A 30 43.878 -1.088 -3.383 1.00 0.00 H new ATOM 0 HG13 VAL A 30 44.128 -2.278 -2.084 1.00 0.00 H new ATOM 0 HG21 VAL A 30 41.166 -3.114 -1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 30 42.193 -2.761 -0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 30 40.660 -1.887 -0.695 1.00 0.00 H new ATOM 427 N VAL A 31 42.743 1.820 -2.507 1.00 0.00 N ATOM 428 CA VAL A 31 43.331 2.881 -3.306 1.00 0.00 C ATOM 429 C VAL A 31 44.095 3.861 -2.425 1.00 0.00 C ATOM 430 O VAL A 31 44.977 4.578 -2.895 1.00 0.00 O ATOM 431 CB VAL A 31 42.230 3.608 -4.067 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.812 4.745 -4.890 1.00 0.00 C ATOM 433 CG2 VAL A 31 41.471 2.637 -4.966 1.00 0.00 C ATOM 0 H VAL A 31 41.724 1.842 -2.465 1.00 0.00 H new ATOM 0 HA VAL A 31 44.035 2.442 -4.013 1.00 0.00 H new ATOM 0 HB VAL A 31 41.532 4.027 -3.343 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.011 5.253 -5.427 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.312 5.453 -4.230 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.531 4.346 -5.605 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.688 3.174 -5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.160 2.190 -5.682 1.00 0.00 H new ATOM 0 HG23 VAL A 31 41.021 1.853 -4.357 1.00 0.00 H new ATOM 443 N ILE A 32 43.752 3.885 -1.146 1.00 0.00 N ATOM 444 CA ILE A 32 44.402 4.777 -0.191 1.00 0.00 C ATOM 445 C ILE A 32 45.546 4.056 0.515 1.00 0.00 C ATOM 446 O ILE A 32 46.683 4.528 0.511 1.00 0.00 O ATOM 447 CB ILE A 32 43.376 5.280 0.820 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.300 6.098 0.109 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.043 6.114 1.912 1.00 0.00 C ATOM 450 CD1 ILE A 32 41.084 6.317 1.004 1.00 0.00 C ATOM 0 H ILE A 32 43.024 3.295 -0.742 1.00 0.00 H new ATOM 0 HA ILE A 32 44.819 5.631 -0.725 1.00 0.00 H new ATOM 0 HB ILE A 32 42.911 4.416 1.295 1.00 0.00 H new ATOM 0 HG12 ILE A 32 42.712 7.062 -0.190 1.00 0.00 H new ATOM 0 HG13 ILE A 32 41.995 5.585 -0.803 1.00 0.00 H new ATOM 0 HG21 ILE A 32 43.288 6.459 2.618 1.00 0.00 H new ATOM 0 HG22 ILE A 32 44.779 5.505 2.437 1.00 0.00 H new ATOM 0 HG23 ILE A 32 44.539 6.974 1.461 1.00 0.00 H new ATOM 0 HD11 ILE A 32 40.338 6.903 0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 32 40.658 5.353 1.281 1.00 0.00 H new ATOM 0 HD13 ILE A 32 41.386 6.852 1.904 1.00 0.00 H new ATOM 462 N VAL A 33 45.244 2.908 1.115 1.00 0.00 N ATOM 463 CA VAL A 33 46.241 2.123 1.813 1.00 0.00 C ATOM 464 C VAL A 33 47.173 1.446 0.813 1.00 0.00 C ATOM 465 O VAL A 33 48.313 1.119 1.139 1.00 0.00 O ATOM 466 CB VAL A 33 45.530 1.084 2.674 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.535 0.149 3.318 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.676 1.764 3.740 1.00 0.00 C ATOM 0 H VAL A 33 44.308 2.504 1.128 1.00 0.00 H new ATOM 0 HA VAL A 33 46.845 2.770 2.449 1.00 0.00 H new ATOM 0 HB VAL A 33 44.875 0.497 2.031 1.00 0.00 H new ATOM 0 HG11 VAL A 33 46.010 -0.585 3.928 1.00 0.00 H new ATOM 0 HG12 VAL A 33 47.104 -0.364 2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 33 47.215 0.723 3.947 1.00 0.00 H new ATOM 0 HG21 VAL A 33 44.177 1.006 4.344 1.00 0.00 H new ATOM 0 HG22 VAL A 33 45.312 2.377 4.379 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.929 2.395 3.259 1.00 0.00 H new ATOM 478 N GLY A 34 46.684 1.240 -0.406 1.00 0.00 N ATOM 479 CA GLY A 34 47.479 0.607 -1.450 1.00 0.00 C ATOM 480 C GLY A 34 48.666 1.483 -1.819 1.00 0.00 C ATOM 481 O GLY A 34 49.777 0.992 -2.015 1.00 0.00 O ATOM 0 H GLY A 34 45.741 1.502 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 34 47.830 -0.367 -1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 34 46.861 0.432 -2.331 1.00 0.00 H new ATOM 485 N ALA A 35 48.426 2.789 -1.906 1.00 0.00 N ATOM 486 CA ALA A 35 49.481 3.742 -2.242 1.00 0.00 C ATOM 487 C ALA A 35 50.687 3.523 -1.336 1.00 0.00 C ATOM 488 O ALA A 35 51.824 3.778 -1.729 1.00 0.00 O ATOM 489 CB ALA A 35 48.964 5.170 -2.090 1.00 0.00 C ATOM 0 H ALA A 35 47.511 3.212 -1.749 1.00 0.00 H new ATOM 0 HA ALA A 35 49.783 3.586 -3.278 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.758 5.873 -2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.117 5.323 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.648 5.335 -1.060 1.00 0.00 H new ATOM 495 N THR A 36 50.422 3.043 -0.125 1.00 0.00 N ATOM 496 CA THR A 36 51.471 2.772 0.855 1.00 0.00 C ATOM 497 C THR A 36 52.185 1.467 0.505 1.00 0.00 C ATOM 498 O THR A 36 53.413 1.428 0.419 1.00 0.00 O ATOM 499 CB THR A 36 50.843 2.706 2.256 1.00 0.00 C ATOM 500 OG1 THR A 36 50.514 4.015 2.693 1.00 0.00 O ATOM 501 CG2 THR A 36 51.775 2.046 3.271 1.00 0.00 C ATOM 0 H THR A 36 49.480 2.832 0.204 1.00 0.00 H new ATOM 0 HA THR A 36 52.212 3.571 0.842 1.00 0.00 H new ATOM 0 HB THR A 36 49.943 2.095 2.187 1.00 0.00 H new ATOM 0 HG1 THR A 36 50.112 3.971 3.586 1.00 0.00 H new ATOM 0 HG21 THR A 36 51.291 2.021 4.247 1.00 0.00 H new ATOM 0 HG22 THR A 36 52.000 1.029 2.951 1.00 0.00 H new ATOM 0 HG23 THR A 36 52.701 2.617 3.340 1.00 0.00 H new ATOM 509 N ILE A 37 51.413 0.405 0.299 1.00 0.00 N ATOM 510 CA ILE A 37 51.981 -0.893 -0.047 1.00 0.00 C ATOM 511 C ILE A 37 52.895 -0.757 -1.258 1.00 0.00 C ATOM 512 O ILE A 37 53.834 -1.534 -1.430 1.00 0.00 O ATOM 513 CB ILE A 37 50.867 -1.891 -0.347 1.00 0.00 C ATOM 514 CG1 ILE A 37 49.957 -2.047 0.864 1.00 0.00 C ATOM 515 CG2 ILE A 37 51.451 -3.243 -0.754 1.00 0.00 C ATOM 516 CD1 ILE A 37 48.878 -3.098 0.618 1.00 0.00 C ATOM 0 H ILE A 37 50.395 0.417 0.365 1.00 0.00 H new ATOM 0 HA ILE A 37 52.564 -1.257 0.799 1.00 0.00 H new ATOM 0 HB ILE A 37 50.276 -1.509 -1.179 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.551 -2.330 1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.489 -1.090 1.095 1.00 0.00 H new ATOM 0 HG21 ILE A 37 50.641 -3.941 -0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 37 52.065 -3.120 -1.647 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.065 -3.633 0.058 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.246 -3.184 1.502 1.00 0.00 H new ATOM 0 HD12 ILE A 37 48.269 -2.801 -0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 37 49.347 -4.060 0.412 1.00 0.00 H new ATOM 528 N GLY A 38 52.614 0.237 -2.095 1.00 0.00 N ATOM 529 CA GLY A 38 53.409 0.480 -3.293 1.00 0.00 C ATOM 530 C GLY A 38 54.774 1.041 -2.932 1.00 0.00 C ATOM 531 O GLY A 38 55.740 0.877 -3.678 1.00 0.00 O ATOM 0 H GLY A 38 51.840 0.888 -1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 38 53.529 -0.449 -3.850 1.00 0.00 H new ATOM 0 HA3 GLY A 38 52.886 1.178 -3.947 1.00 0.00 H new ATOM 535 N ILE A 39 54.854 1.700 -1.783 1.00 0.00 N ATOM 536 CA ILE A 39 56.111 2.282 -1.324 1.00 0.00 C ATOM 537 C ILE A 39 56.853 1.285 -0.457 1.00 0.00 C ATOM 538 O ILE A 39 58.060 1.090 -0.603 1.00 0.00 O ATOM 539 CB ILE A 39 55.865 3.568 -0.534 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.663 4.350 -1.059 1.00 0.00 C ATOM 541 CG2 ILE A 39 57.096 4.450 -0.569 1.00 0.00 C ATOM 542 CD1 ILE A 39 54.698 4.542 -2.575 1.00 0.00 C ATOM 0 H ILE A 39 54.066 1.845 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 39 56.713 2.526 -2.199 1.00 0.00 H new ATOM 0 HB ILE A 39 55.648 3.274 0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 39 53.747 3.827 -0.785 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.630 5.326 -0.574 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.906 5.362 -0.003 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.938 3.917 -0.128 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.330 4.707 -1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.819 5.104 -2.891 1.00 0.00 H new ATOM 0 HD12 ILE A 39 55.598 5.090 -2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 39 54.701 3.568 -3.065 1.00 0.00 H new ATOM 554 N LYS A 40 56.121 0.654 0.446 1.00 0.00 N ATOM 555 CA LYS A 40 56.695 -0.329 1.346 1.00 0.00 C ATOM 556 C LYS A 40 57.415 -1.404 0.545 1.00 0.00 C ATOM 557 O LYS A 40 58.398 -1.983 1.006 1.00 0.00 O ATOM 558 CB LYS A 40 55.589 -0.946 2.191 1.00 0.00 C ATOM 559 CG LYS A 40 56.084 -1.291 3.587 1.00 0.00 C ATOM 560 CD LYS A 40 55.561 -0.281 4.608 1.00 0.00 C ATOM 561 CE LYS A 40 56.358 1.027 4.581 1.00 0.00 C ATOM 562 NZ LYS A 40 57.826 0.774 4.651 1.00 0.00 N ATOM 0 H LYS A 40 55.121 0.808 0.575 1.00 0.00 H new ATOM 0 HA LYS A 40 57.417 0.154 2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.752 -0.251 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.215 -1.846 1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.754 -2.294 3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.174 -1.299 3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.511 -0.070 4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.611 -0.716 5.606 1.00 0.00 H new ATOM 0 HE2 LYS A 40 56.126 1.577 3.669 1.00 0.00 H new ATOM 0 HE3 LYS A 40 56.056 1.656 5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 58.259 1.429 5.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.995 -0.206 4.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 58.249 0.923 3.713 1.00 0.00 H new ATOM 576 N LEU A 41 56.919 -1.661 -0.661 1.00 0.00 N ATOM 577 CA LEU A 41 57.515 -2.663 -1.539 1.00 0.00 C ATOM 578 C LEU A 41 58.891 -2.200 -2.005 1.00 0.00 C ATOM 579 O LEU A 41 59.874 -2.930 -1.890 1.00 0.00 O ATOM 580 CB LEU A 41 56.608 -2.898 -2.747 1.00 0.00 C ATOM 581 CG LEU A 41 55.560 -3.978 -2.464 1.00 0.00 C ATOM 582 CD1 LEU A 41 54.693 -4.211 -3.697 1.00 0.00 C ATOM 583 CD2 LEU A 41 56.214 -5.290 -2.018 1.00 0.00 C ATOM 0 H LEU A 41 56.105 -1.189 -1.054 1.00 0.00 H new ATOM 0 HA LEU A 41 57.626 -3.597 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 41 56.108 -1.967 -3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 41 57.213 -3.193 -3.605 1.00 0.00 H new ATOM 0 HG LEU A 41 54.929 -3.625 -1.648 1.00 0.00 H new ATOM 0 HD11 LEU A 41 53.953 -4.981 -3.481 1.00 0.00 H new ATOM 0 HD12 LEU A 41 54.185 -3.285 -3.965 1.00 0.00 H new ATOM 0 HD13 LEU A 41 55.321 -4.534 -4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 41 55.442 -6.035 -1.826 1.00 0.00 H new ATOM 0 HD22 LEU A 41 56.878 -5.651 -2.803 1.00 0.00 H new ATOM 0 HD23 LEU A 41 56.788 -5.119 -1.107 1.00 0.00 H new ATOM 595 N PHE A 42 58.952 -0.978 -2.527 1.00 0.00 N ATOM 596 CA PHE A 42 60.206 -0.409 -3.009 1.00 0.00 C ATOM 597 C PHE A 42 61.279 -0.491 -1.929 1.00 0.00 C ATOM 598 O PHE A 42 62.388 -0.964 -2.174 1.00 0.00 O ATOM 599 CB PHE A 42 59.993 1.045 -3.415 1.00 0.00 C ATOM 600 CG PHE A 42 61.121 1.587 -4.257 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.092 1.440 -5.634 1.00 0.00 C ATOM 602 CD2 PHE A 42 62.188 2.231 -3.653 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.127 1.937 -6.407 1.00 0.00 C ATOM 604 CE2 PHE A 42 63.225 2.728 -4.426 1.00 0.00 C ATOM 605 CZ PHE A 42 63.194 2.581 -5.803 1.00 0.00 C ATOM 0 H PHE A 42 58.145 -0.362 -2.627 1.00 0.00 H new ATOM 0 HA PHE A 42 60.537 -0.981 -3.876 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.058 1.130 -3.970 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.888 1.656 -2.519 1.00 0.00 H new ATOM 0 HD1 PHE A 42 60.261 0.937 -6.105 1.00 0.00 H new ATOM 0 HD2 PHE A 42 62.212 2.346 -2.579 1.00 0.00 H new ATOM 0 HE1 PHE A 42 62.103 1.823 -7.481 1.00 0.00 H new ATOM 0 HE2 PHE A 42 64.057 3.230 -3.955 1.00 0.00 H new ATOM 0 HZ PHE A 42 64.002 2.969 -6.406 1.00 0.00 H new ATOM 615 N LYS A 43 60.941 -0.010 -0.739 1.00 0.00 N ATOM 616 CA LYS A 43 61.865 -0.004 0.387 1.00 0.00 C ATOM 617 C LYS A 43 62.258 -1.416 0.818 1.00 0.00 C ATOM 618 O LYS A 43 63.216 -1.595 1.570 1.00 0.00 O ATOM 619 CB LYS A 43 61.215 0.733 1.538 1.00 0.00 C ATOM 620 CG LYS A 43 61.095 2.211 1.189 1.00 0.00 C ATOM 621 CD LYS A 43 62.046 3.082 2.033 1.00 0.00 C ATOM 622 CE LYS A 43 62.091 4.542 1.566 1.00 0.00 C ATOM 623 NZ LYS A 43 61.592 4.699 0.168 1.00 0.00 N ATOM 0 H LYS A 43 60.024 0.385 -0.528 1.00 0.00 H new ATOM 0 HA LYS A 43 62.783 0.498 0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.229 0.315 1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.807 0.609 2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 43 61.316 2.353 0.131 1.00 0.00 H new ATOM 0 HG3 LYS A 43 60.067 2.539 1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.731 3.049 3.076 1.00 0.00 H new ATOM 0 HD3 LYS A 43 63.050 2.661 1.990 1.00 0.00 H new ATOM 0 HE2 LYS A 43 61.489 5.156 2.236 1.00 0.00 H new ATOM 0 HE3 LYS A 43 63.115 4.911 1.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 61.719 5.685 -0.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 62.127 4.070 -0.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.583 4.452 0.130 1.00 0.00 H new ATOM 637 N LYS A 44 61.516 -2.419 0.353 1.00 0.00 N ATOM 638 CA LYS A 44 61.801 -3.805 0.715 1.00 0.00 C ATOM 639 C LYS A 44 62.970 -4.349 -0.097 1.00 0.00 C ATOM 640 O LYS A 44 63.950 -4.843 0.463 1.00 0.00 O ATOM 641 CB LYS A 44 60.563 -4.672 0.489 1.00 0.00 C ATOM 642 CG LYS A 44 60.826 -6.137 0.841 1.00 0.00 C ATOM 643 CD LYS A 44 60.714 -7.028 -0.408 1.00 0.00 C ATOM 644 CE LYS A 44 60.227 -8.456 -0.078 1.00 0.00 C ATOM 645 NZ LYS A 44 59.272 -8.463 1.067 1.00 0.00 N ATOM 0 H LYS A 44 60.718 -2.299 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 44 62.072 -3.833 1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 44 59.739 -4.295 1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 44 60.252 -4.598 -0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 44 61.820 -6.238 1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 44 60.112 -6.468 1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 44 60.026 -6.568 -1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 44 61.686 -7.084 -0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 44 59.746 -8.888 -0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 44 61.084 -9.087 0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 58.740 -9.357 1.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 59.799 -8.371 1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 58.610 -7.666 0.972 1.00 0.00 H new ATOM 659 N PHE A 45 62.860 -4.260 -1.417 1.00 0.00 N ATOM 660 CA PHE A 45 63.901 -4.744 -2.312 1.00 0.00 C ATOM 661 C PHE A 45 65.202 -3.989 -2.088 1.00 0.00 C ATOM 662 O PHE A 45 66.288 -4.552 -2.223 1.00 0.00 O ATOM 663 CB PHE A 45 63.460 -4.560 -3.759 1.00 0.00 C ATOM 664 CG PHE A 45 62.737 -5.775 -4.319 1.00 0.00 C ATOM 665 CD1 PHE A 45 63.463 -6.889 -4.736 1.00 0.00 C ATOM 666 CD2 PHE A 45 61.348 -5.787 -4.422 1.00 0.00 C ATOM 667 CE1 PHE A 45 62.807 -7.996 -5.245 1.00 0.00 C ATOM 668 CE2 PHE A 45 60.700 -6.898 -4.934 1.00 0.00 C ATOM 669 CZ PHE A 45 61.427 -8.000 -5.345 1.00 0.00 C ATOM 0 H PHE A 45 62.054 -3.854 -1.893 1.00 0.00 H new ATOM 0 HA PHE A 45 64.067 -5.801 -2.103 1.00 0.00 H new ATOM 0 HB2 PHE A 45 62.805 -3.692 -3.826 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.334 -4.348 -4.375 1.00 0.00 H new ATOM 0 HD1 PHE A 45 64.540 -6.888 -4.662 1.00 0.00 H new ATOM 0 HD2 PHE A 45 60.776 -4.929 -4.102 1.00 0.00 H new ATOM 0 HE1 PHE A 45 63.373 -8.858 -5.565 1.00 0.00 H new ATOM 0 HE2 PHE A 45 59.623 -6.904 -5.013 1.00 0.00 H new ATOM 0 HZ PHE A 45 60.917 -8.864 -5.744 1.00 0.00 H new