USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -151:sc= -0.191 (180deg=-0.762) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl -169:sc= -0.0111 (180deg=-0.202) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -1.54! K(o=-1.5!,f=-1) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -143:sc= -0.145 (180deg=-0.633) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 6 -28.835 7.821 -0.154 1.00 0.51 N ATOM 53 CA VAL A 6 -28.549 6.520 -0.716 1.00 0.33 C ATOM 54 C VAL A 6 -27.132 6.496 -1.283 1.00 0.26 C ATOM 55 O VAL A 6 -26.470 5.461 -1.294 1.00 0.27 O ATOM 56 CB VAL A 6 -29.561 6.200 -1.820 1.00 0.44 C ATOM 57 CG1 VAL A 6 -29.121 6.778 -3.153 1.00 0.98 C ATOM 58 CG2 VAL A 6 -29.795 4.704 -1.917 1.00 1.25 C ATOM 0 HA VAL A 6 -28.627 5.767 0.068 1.00 0.33 H new ATOM 0 HB VAL A 6 -30.508 6.671 -1.557 1.00 0.44 H new ATOM 0 HG11 VAL A 6 -29.859 6.534 -3.917 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -29.031 7.861 -3.068 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -28.156 6.354 -3.433 1.00 0.98 H new ATOM 0 HG21 VAL A 6 -30.517 4.499 -2.707 1.00 1.25 H new ATOM 0 HG22 VAL A 6 -28.855 4.203 -2.146 1.00 1.25 H new ATOM 0 HG23 VAL A 6 -30.182 4.334 -0.967 1.00 1.25 H new ATOM 68 N PHE A 7 -26.675 7.652 -1.746 1.00 0.25 N ATOM 69 CA PHE A 7 -25.335 7.778 -2.298 1.00 0.22 C ATOM 70 C PHE A 7 -24.299 7.445 -1.230 1.00 0.17 C ATOM 71 O PHE A 7 -23.206 6.970 -1.536 1.00 0.19 O ATOM 72 CB PHE A 7 -25.120 9.199 -2.828 1.00 0.28 C ATOM 73 CG PHE A 7 -23.807 9.399 -3.527 1.00 0.66 C ATOM 74 CD1 PHE A 7 -22.647 9.581 -2.798 1.00 0.65 C ATOM 75 CD2 PHE A 7 -23.735 9.416 -4.911 1.00 1.15 C ATOM 76 CE1 PHE A 7 -21.434 9.774 -3.432 1.00 1.10 C ATOM 77 CE2 PHE A 7 -22.526 9.607 -5.553 1.00 1.61 C ATOM 78 CZ PHE A 7 -21.374 9.786 -4.812 1.00 1.59 C ATOM 0 H PHE A 7 -27.215 8.517 -1.750 1.00 0.25 H new ATOM 0 HA PHE A 7 -25.221 7.077 -3.125 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -25.928 9.444 -3.517 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -25.187 9.900 -1.996 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -22.689 9.572 -1.719 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -24.634 9.278 -5.494 1.00 1.15 H new ATOM 0 HE1 PHE A 7 -20.535 9.915 -2.850 1.00 1.10 H new ATOM 0 HE2 PHE A 7 -22.482 9.616 -6.632 1.00 1.61 H new ATOM 0 HZ PHE A 7 -20.428 9.935 -5.311 1.00 1.59 H new ATOM 88 N THR A 8 -24.658 7.691 0.026 1.00 0.16 N ATOM 89 CA THR A 8 -23.765 7.420 1.141 1.00 0.16 C ATOM 90 C THR A 8 -23.609 5.926 1.334 1.00 0.14 C ATOM 91 O THR A 8 -22.543 5.446 1.703 1.00 0.17 O ATOM 92 CB THR A 8 -24.290 8.036 2.437 1.00 0.24 C ATOM 93 OG1 THR A 8 -24.459 9.452 2.280 1.00 0.38 O ATOM 94 CG2 THR A 8 -23.350 7.755 3.601 1.00 0.30 C ATOM 0 H THR A 8 -25.563 8.078 0.295 1.00 0.16 H new ATOM 0 HA THR A 8 -22.800 7.868 0.905 1.00 0.16 H new ATOM 0 HB THR A 8 -25.255 7.579 2.658 1.00 0.24 H new ATOM 0 HG1 THR A 8 -24.797 9.836 3.116 1.00 0.38 H new ATOM 0 HG21 THR A 8 -23.750 8.206 4.509 1.00 0.30 H new ATOM 0 HG22 THR A 8 -23.256 6.678 3.741 1.00 0.30 H new ATOM 0 HG23 THR A 8 -22.369 8.180 3.387 1.00 0.30 H new ATOM 102 N ASP A 9 -24.698 5.197 1.124 1.00 0.16 N ATOM 103 CA ASP A 9 -24.672 3.756 1.243 1.00 0.20 C ATOM 104 C ASP A 9 -23.760 3.217 0.183 1.00 0.18 C ATOM 105 O ASP A 9 -22.956 2.323 0.412 1.00 0.22 O ATOM 106 CB ASP A 9 -26.066 3.170 1.089 1.00 0.29 C ATOM 107 CG ASP A 9 -26.382 2.654 -0.307 1.00 1.38 C ATOM 108 OD1 ASP A 9 -25.726 1.691 -0.747 1.00 1.56 O ATOM 109 OD2 ASP A 9 -27.267 3.235 -0.972 1.00 2.18 O ATOM 0 H ASP A 9 -25.607 5.585 0.871 1.00 0.16 H new ATOM 0 HA ASP A 9 -24.309 3.477 2.232 1.00 0.20 H new ATOM 0 HB2 ASP A 9 -26.183 2.352 1.800 1.00 0.29 H new ATOM 0 HB3 ASP A 9 -26.798 3.932 1.356 1.00 0.29 H new ATOM 114 N ILE A 10 -23.931 3.775 -0.993 1.00 0.17 N ATOM 115 CA ILE A 10 -23.116 3.440 -2.127 1.00 0.19 C ATOM 116 C ILE A 10 -21.673 3.695 -1.757 1.00 0.14 C ATOM 117 O ILE A 10 -20.752 3.017 -2.212 1.00 0.21 O ATOM 118 CB ILE A 10 -23.517 4.336 -3.303 1.00 0.23 C ATOM 119 CG1 ILE A 10 -24.913 3.950 -3.780 1.00 0.28 C ATOM 120 CG2 ILE A 10 -22.497 4.252 -4.431 1.00 0.29 C ATOM 121 CD1 ILE A 10 -25.429 4.799 -4.918 1.00 0.33 C ATOM 0 H ILE A 10 -24.645 4.478 -1.186 1.00 0.17 H new ATOM 0 HA ILE A 10 -23.249 2.396 -2.409 1.00 0.19 H new ATOM 0 HB ILE A 10 -23.536 5.374 -2.971 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -24.903 2.906 -4.094 1.00 0.28 H new ATOM 0 HG13 ILE A 10 -25.606 4.024 -2.942 1.00 0.28 H new ATOM 0 HG21 ILE A 10 -22.808 4.898 -5.252 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -21.522 4.574 -4.065 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -22.430 3.223 -4.785 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -26.427 4.462 -5.200 1.00 0.33 H new ATOM 0 HD12 ILE A 10 -25.473 5.842 -4.603 1.00 0.33 H new ATOM 0 HD13 ILE A 10 -24.760 4.707 -5.773 1.00 0.33 H new ATOM 133 N LEU A 11 -21.511 4.698 -0.911 1.00 0.08 N ATOM 134 CA LEU A 11 -20.205 5.103 -0.420 1.00 0.12 C ATOM 135 C LEU A 11 -19.720 4.136 0.643 1.00 0.12 C ATOM 136 O LEU A 11 -18.538 3.804 0.721 1.00 0.16 O ATOM 137 CB LEU A 11 -20.272 6.521 0.143 1.00 0.15 C ATOM 138 CG LEU A 11 -20.176 7.639 -0.894 1.00 0.93 C ATOM 139 CD1 LEU A 11 -20.331 8.997 -0.226 1.00 1.36 C ATOM 140 CD2 LEU A 11 -18.855 7.562 -1.644 1.00 1.40 C ATOM 0 H LEU A 11 -22.283 5.255 -0.545 1.00 0.08 H new ATOM 0 HA LEU A 11 -19.498 5.089 -1.250 1.00 0.12 H new ATOM 0 HB2 LEU A 11 -21.208 6.634 0.689 1.00 0.15 H new ATOM 0 HB3 LEU A 11 -19.465 6.647 0.865 1.00 0.15 H new ATOM 0 HG LEU A 11 -20.986 7.512 -1.613 1.00 0.93 H new ATOM 0 HD11 LEU A 11 -20.260 9.783 -0.978 1.00 1.36 H new ATOM 0 HD12 LEU A 11 -21.302 9.052 0.266 1.00 1.36 H new ATOM 0 HD13 LEU A 11 -19.542 9.131 0.514 1.00 1.36 H new ATOM 0 HD21 LEU A 11 -18.806 8.366 -2.378 1.00 1.40 H new ATOM 0 HD22 LEU A 11 -18.030 7.663 -0.939 1.00 1.40 H new ATOM 0 HD23 LEU A 11 -18.781 6.601 -2.153 1.00 1.40 H new ATOM 152 N ALA A 12 -20.660 3.704 1.465 1.00 0.11 N ATOM 153 CA ALA A 12 -20.380 2.782 2.552 1.00 0.14 C ATOM 154 C ALA A 12 -19.979 1.424 2.007 1.00 0.12 C ATOM 155 O ALA A 12 -18.952 0.862 2.384 1.00 0.14 O ATOM 156 CB ALA A 12 -21.597 2.666 3.457 1.00 0.17 C ATOM 0 H ALA A 12 -21.639 3.982 1.398 1.00 0.11 H new ATOM 0 HA ALA A 12 -19.546 3.167 3.139 1.00 0.14 H new ATOM 0 HB1 ALA A 12 -21.381 1.973 4.270 1.00 0.17 H new ATOM 0 HB2 ALA A 12 -21.838 3.646 3.869 1.00 0.17 H new ATOM 0 HB3 ALA A 12 -22.445 2.296 2.881 1.00 0.17 H new ATOM 162 N ALA A 13 -20.810 0.909 1.117 1.00 0.16 N ATOM 163 CA ALA A 13 -20.567 -0.371 0.489 1.00 0.18 C ATOM 164 C ALA A 13 -19.263 -0.330 -0.292 1.00 0.14 C ATOM 165 O ALA A 13 -18.393 -1.161 -0.079 1.00 0.14 O ATOM 166 CB ALA A 13 -21.737 -0.736 -0.412 1.00 0.24 C ATOM 0 H ALA A 13 -21.669 1.368 0.813 1.00 0.16 H new ATOM 0 HA ALA A 13 -20.476 -1.139 1.257 1.00 0.18 H new ATOM 0 HB1 ALA A 13 -21.547 -1.701 -0.882 1.00 0.24 H new ATOM 0 HB2 ALA A 13 -22.649 -0.795 0.182 1.00 0.24 H new ATOM 0 HB3 ALA A 13 -21.854 0.026 -1.183 1.00 0.24 H new ATOM 172 N ALA A 14 -19.129 0.652 -1.186 1.00 0.15 N ATOM 173 CA ALA A 14 -17.915 0.804 -1.985 1.00 0.17 C ATOM 174 C ALA A 14 -16.695 0.936 -1.097 1.00 0.17 C ATOM 175 O ALA A 14 -15.680 0.294 -1.330 1.00 0.21 O ATOM 176 CB ALA A 14 -18.002 2.016 -2.891 1.00 0.21 C ATOM 0 H ALA A 14 -19.846 1.352 -1.373 1.00 0.15 H new ATOM 0 HA ALA A 14 -17.820 -0.092 -2.598 1.00 0.17 H new ATOM 0 HB1 ALA A 14 -17.084 2.102 -3.472 1.00 0.21 H new ATOM 0 HB2 ALA A 14 -18.850 1.905 -3.566 1.00 0.21 H new ATOM 0 HB3 ALA A 14 -18.134 2.913 -2.287 1.00 0.21 H new ATOM 182 N GLY A 15 -16.788 1.794 -0.090 1.00 0.16 N ATOM 183 CA GLY A 15 -15.680 1.972 0.815 1.00 0.17 C ATOM 184 C GLY A 15 -15.301 0.651 1.426 1.00 0.16 C ATOM 185 O GLY A 15 -14.126 0.333 1.568 1.00 0.17 O ATOM 0 H GLY A 15 -17.608 2.365 0.112 1.00 0.16 H new ATOM 0 HA2 GLY A 15 -14.828 2.394 0.282 1.00 0.17 H new ATOM 0 HA3 GLY A 15 -15.949 2.681 1.598 1.00 0.17 H new ATOM 189 N ARG A 16 -16.326 -0.113 1.781 1.00 0.19 N ATOM 190 CA ARG A 16 -16.163 -1.431 2.356 1.00 0.21 C ATOM 191 C ARG A 16 -15.674 -2.416 1.304 1.00 0.18 C ATOM 192 O ARG A 16 -14.892 -3.316 1.598 1.00 0.18 O ATOM 193 CB ARG A 16 -17.498 -1.898 2.922 1.00 0.31 C ATOM 194 CG ARG A 16 -17.786 -1.364 4.309 1.00 1.05 C ATOM 195 CD ARG A 16 -17.190 -2.259 5.373 1.00 1.55 C ATOM 196 NE ARG A 16 -16.665 -1.488 6.493 1.00 2.69 N ATOM 197 CZ ARG A 16 -16.435 -1.998 7.699 1.00 3.47 C ATOM 198 NH1 ARG A 16 -16.683 -3.278 7.943 1.00 3.40 N ATOM 199 NH2 ARG A 16 -15.954 -1.226 8.665 1.00 4.53 N ATOM 0 H ARG A 16 -17.300 0.172 1.675 1.00 0.19 H new ATOM 0 HA ARG A 16 -15.421 -1.383 3.153 1.00 0.21 H new ATOM 0 HB2 ARG A 16 -18.297 -1.588 2.249 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -17.510 -2.988 2.951 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -17.379 -0.358 4.406 1.00 1.05 H new ATOM 0 HG3 ARG A 16 -18.863 -1.287 4.456 1.00 1.05 H new ATOM 0 HD2 ARG A 16 -17.950 -2.953 5.733 1.00 1.55 H new ATOM 0 HD3 ARG A 16 -16.391 -2.859 4.938 1.00 1.55 H new ATOM 0 HE ARG A 16 -16.462 -0.500 6.343 1.00 2.69 H new ATOM 0 HH11 ARG A 16 -17.052 -3.876 7.204 1.00 3.40 H new ATOM 0 HH12 ARG A 16 -16.505 -3.664 8.870 1.00 3.40 H new ATOM 0 HH21 ARG A 16 -15.761 -0.241 8.482 1.00 4.53 H new ATOM 0 HH22 ARG A 16 -15.778 -1.617 9.590 1.00 4.53 H new ATOM 213 N ILE A 17 -16.139 -2.228 0.074 1.00 0.17 N ATOM 214 CA ILE A 17 -15.762 -3.099 -1.023 1.00 0.18 C ATOM 215 C ILE A 17 -14.299 -2.898 -1.289 1.00 0.15 C ATOM 216 O ILE A 17 -13.480 -3.799 -1.169 1.00 0.15 O ATOM 217 CB ILE A 17 -16.566 -2.768 -2.299 1.00 0.21 C ATOM 218 CG1 ILE A 17 -18.016 -3.234 -2.133 1.00 0.23 C ATOM 219 CG2 ILE A 17 -15.908 -3.386 -3.524 1.00 0.23 C ATOM 220 CD1 ILE A 17 -18.732 -3.557 -3.432 1.00 0.28 C ATOM 0 H ILE A 17 -16.779 -1.477 -0.185 1.00 0.17 H new ATOM 0 HA ILE A 17 -15.974 -4.134 -0.753 1.00 0.18 H new ATOM 0 HB ILE A 17 -16.574 -1.689 -2.450 1.00 0.21 H new ATOM 0 HG12 ILE A 17 -18.028 -4.120 -1.498 1.00 0.23 H new ATOM 0 HG13 ILE A 17 -18.575 -2.458 -1.609 1.00 0.23 H new ATOM 0 HG21 ILE A 17 -16.490 -3.141 -4.412 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -14.898 -2.992 -3.632 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -15.864 -4.469 -3.406 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -19.751 -3.878 -3.216 1.00 0.28 H new ATOM 0 HD12 ILE A 17 -18.757 -2.669 -4.064 1.00 0.28 H new ATOM 0 HD13 ILE A 17 -18.202 -4.356 -3.950 1.00 0.28 H new ATOM 232 N PHE A 18 -14.012 -1.672 -1.638 1.00 0.15 N ATOM 233 CA PHE A 18 -12.678 -1.218 -1.916 1.00 0.15 C ATOM 234 C PHE A 18 -11.748 -1.567 -0.764 1.00 0.12 C ATOM 235 O PHE A 18 -10.617 -1.990 -0.975 1.00 0.12 O ATOM 236 CB PHE A 18 -12.747 0.287 -2.122 1.00 0.16 C ATOM 237 CG PHE A 18 -11.421 0.967 -2.233 1.00 0.19 C ATOM 238 CD1 PHE A 18 -10.761 1.347 -1.088 1.00 0.19 C ATOM 239 CD2 PHE A 18 -10.848 1.240 -3.463 1.00 0.26 C ATOM 240 CE1 PHE A 18 -9.541 1.991 -1.153 1.00 0.24 C ATOM 241 CE2 PHE A 18 -9.626 1.882 -3.541 1.00 0.30 C ATOM 242 CZ PHE A 18 -8.971 2.258 -2.383 1.00 0.28 C ATOM 0 H PHE A 18 -14.719 -0.944 -1.739 1.00 0.15 H new ATOM 0 HA PHE A 18 -12.281 -1.704 -2.808 1.00 0.15 H new ATOM 0 HB2 PHE A 18 -13.320 0.490 -3.027 1.00 0.16 H new ATOM 0 HB3 PHE A 18 -13.297 0.728 -1.291 1.00 0.16 H new ATOM 0 HD1 PHE A 18 -11.203 1.139 -0.125 1.00 0.19 H new ATOM 0 HD2 PHE A 18 -11.359 0.949 -4.369 1.00 0.26 H new ATOM 0 HE1 PHE A 18 -9.034 2.285 -0.246 1.00 0.24 H new ATOM 0 HE2 PHE A 18 -9.184 2.089 -4.504 1.00 0.30 H new ATOM 0 HZ PHE A 18 -8.016 2.759 -2.440 1.00 0.28 H new ATOM 252 N GLU A 19 -12.243 -1.389 0.457 1.00 0.11 N ATOM 253 CA GLU A 19 -11.454 -1.680 1.653 1.00 0.11 C ATOM 254 C GLU A 19 -11.043 -3.138 1.690 1.00 0.10 C ATOM 255 O GLU A 19 -9.863 -3.460 1.830 1.00 0.12 O ATOM 256 CB GLU A 19 -12.239 -1.337 2.918 1.00 0.14 C ATOM 257 CG GLU A 19 -11.704 -0.122 3.659 1.00 0.25 C ATOM 258 CD GLU A 19 -10.289 -0.324 4.167 1.00 1.27 C ATOM 259 OE1 GLU A 19 -9.340 -0.051 3.405 1.00 2.30 O ATOM 260 OE2 GLU A 19 -10.133 -0.754 5.329 1.00 1.38 O ATOM 0 H GLU A 19 -13.185 -1.045 0.646 1.00 0.11 H new ATOM 0 HA GLU A 19 -10.557 -1.062 1.614 1.00 0.11 H new ATOM 0 HB2 GLU A 19 -13.281 -1.159 2.651 1.00 0.14 H new ATOM 0 HB3 GLU A 19 -12.224 -2.196 3.589 1.00 0.14 H new ATOM 0 HG2 GLU A 19 -11.728 0.743 2.996 1.00 0.25 H new ATOM 0 HG3 GLU A 19 -12.359 0.103 4.500 1.00 0.25 H new ATOM 267 N VAL A 20 -12.025 -4.020 1.568 1.00 0.10 N ATOM 268 CA VAL A 20 -11.755 -5.446 1.585 1.00 0.12 C ATOM 269 C VAL A 20 -10.990 -5.817 0.321 1.00 0.10 C ATOM 270 O VAL A 20 -10.266 -6.810 0.274 1.00 0.12 O ATOM 271 CB VAL A 20 -13.054 -6.276 1.698 1.00 0.14 C ATOM 272 CG1 VAL A 20 -13.866 -5.847 2.918 1.00 0.16 C ATOM 273 CG2 VAL A 20 -13.883 -6.148 0.433 1.00 0.14 C ATOM 0 H VAL A 20 -13.008 -3.773 1.457 1.00 0.10 H new ATOM 0 HA VAL A 20 -11.155 -5.677 2.465 1.00 0.12 H new ATOM 0 HB VAL A 20 -12.778 -7.323 1.823 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -14.776 -6.444 2.978 1.00 0.16 H new ATOM 0 HG12 VAL A 20 -13.273 -5.997 3.821 1.00 0.16 H new ATOM 0 HG13 VAL A 20 -14.129 -4.793 2.828 1.00 0.16 H new ATOM 0 HG21 VAL A 20 -14.793 -6.740 0.533 1.00 0.14 H new ATOM 0 HG22 VAL A 20 -14.146 -5.102 0.274 1.00 0.14 H new ATOM 0 HG23 VAL A 20 -13.306 -6.510 -0.418 1.00 0.14 H new ATOM 283 N MET A 21 -11.183 -5.000 -0.708 1.00 0.10 N ATOM 284 CA MET A 21 -10.503 -5.172 -1.977 1.00 0.11 C ATOM 285 C MET A 21 -9.056 -4.753 -1.816 1.00 0.12 C ATOM 286 O MET A 21 -8.163 -5.243 -2.508 1.00 0.16 O ATOM 287 CB MET A 21 -11.174 -4.317 -3.054 1.00 0.15 C ATOM 288 CG MET A 21 -12.485 -4.895 -3.566 1.00 0.16 C ATOM 289 SD MET A 21 -12.274 -5.895 -5.051 1.00 0.28 S ATOM 290 CE MET A 21 -11.750 -4.650 -6.227 1.00 1.66 C ATOM 0 H MET A 21 -11.816 -4.201 -0.682 1.00 0.10 H new ATOM 0 HA MET A 21 -10.555 -6.217 -2.281 1.00 0.11 H new ATOM 0 HB2 MET A 21 -11.359 -3.321 -2.652 1.00 0.15 H new ATOM 0 HB3 MET A 21 -10.487 -4.200 -3.892 1.00 0.15 H new ATOM 0 HG2 MET A 21 -12.938 -5.505 -2.784 1.00 0.16 H new ATOM 0 HG3 MET A 21 -13.178 -4.081 -3.777 1.00 0.16 H new ATOM 0 HE1 MET A 21 -12.063 -4.942 -7.230 1.00 1.66 H new ATOM 0 HE2 MET A 21 -12.204 -3.693 -5.970 1.00 1.66 H new ATOM 0 HE3 MET A 21 -10.664 -4.556 -6.198 1.00 1.66 H new ATOM 300 N VAL A 22 -8.843 -3.831 -0.881 1.00 0.11 N ATOM 301 CA VAL A 22 -7.522 -3.305 -0.608 1.00 0.14 C ATOM 302 C VAL A 22 -6.707 -4.268 0.243 1.00 0.13 C ATOM 303 O VAL A 22 -5.521 -4.476 -0.009 1.00 0.17 O ATOM 304 CB VAL A 22 -7.586 -1.930 0.086 1.00 0.19 C ATOM 305 CG1 VAL A 22 -6.296 -1.641 0.844 1.00 0.22 C ATOM 306 CG2 VAL A 22 -7.853 -0.844 -0.941 1.00 0.22 C ATOM 0 H VAL A 22 -9.580 -3.434 -0.298 1.00 0.11 H new ATOM 0 HA VAL A 22 -7.030 -3.183 -1.573 1.00 0.14 H new ATOM 0 HB VAL A 22 -8.403 -1.945 0.808 1.00 0.19 H new ATOM 0 HG11 VAL A 22 -6.367 -0.665 1.324 1.00 0.22 H new ATOM 0 HG12 VAL A 22 -6.140 -2.408 1.602 1.00 0.22 H new ATOM 0 HG13 VAL A 22 -5.457 -1.643 0.148 1.00 0.22 H new ATOM 0 HG21 VAL A 22 -7.897 0.125 -0.443 1.00 0.22 H new ATOM 0 HG22 VAL A 22 -7.051 -0.837 -1.679 1.00 0.22 H new ATOM 0 HG23 VAL A 22 -8.803 -1.039 -1.439 1.00 0.22 H new ATOM 316 N GLU A 23 -7.342 -4.850 1.257 1.00 0.18 N ATOM 317 CA GLU A 23 -6.653 -5.778 2.131 1.00 0.24 C ATOM 318 C GLU A 23 -6.067 -6.921 1.318 1.00 0.25 C ATOM 319 O GLU A 23 -4.954 -7.377 1.579 1.00 0.30 O ATOM 320 CB GLU A 23 -7.595 -6.298 3.215 1.00 0.35 C ATOM 321 CG GLU A 23 -8.509 -7.420 2.762 1.00 1.22 C ATOM 322 CD GLU A 23 -9.336 -7.994 3.895 1.00 2.02 C ATOM 323 OE1 GLU A 23 -8.843 -8.911 4.586 1.00 2.29 O ATOM 324 OE2 GLU A 23 -10.477 -7.526 4.093 1.00 2.64 O ATOM 0 H GLU A 23 -8.323 -4.694 1.488 1.00 0.18 H new ATOM 0 HA GLU A 23 -5.835 -5.255 2.627 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -7.001 -6.648 4.059 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -8.206 -5.471 3.576 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -9.175 -7.049 1.983 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -7.910 -8.214 2.317 1.00 1.22 H new ATOM 331 N GLY A 24 -6.826 -7.373 0.332 1.00 0.26 N ATOM 332 CA GLY A 24 -6.364 -8.437 -0.534 1.00 0.33 C ATOM 333 C GLY A 24 -5.263 -7.954 -1.449 1.00 0.33 C ATOM 334 O GLY A 24 -4.411 -8.735 -1.873 1.00 0.43 O ATOM 0 H GLY A 24 -7.758 -7.020 0.115 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -6.001 -9.269 0.069 1.00 0.33 H new ATOM 0 HA3 GLY A 24 -7.196 -8.813 -1.129 1.00 0.33 H new ATOM 338 N HIS A 25 -5.284 -6.660 -1.768 1.00 0.27 N ATOM 339 CA HIS A 25 -4.257 -6.084 -2.621 1.00 0.35 C ATOM 340 C HIS A 25 -2.898 -6.294 -1.983 1.00 0.43 C ATOM 341 O HIS A 25 -1.942 -6.694 -2.646 1.00 0.57 O ATOM 342 CB HIS A 25 -4.486 -4.590 -2.835 1.00 0.35 C ATOM 343 CG HIS A 25 -3.547 -3.984 -3.833 1.00 0.48 C ATOM 344 ND1 HIS A 25 -3.481 -4.388 -5.149 1.00 0.64 N ATOM 345 CD2 HIS A 25 -2.617 -3.009 -3.693 1.00 0.52 C ATOM 346 CE1 HIS A 25 -2.550 -3.689 -5.775 1.00 0.74 C ATOM 347 NE2 HIS A 25 -2.012 -2.846 -4.915 1.00 0.67 N ATOM 0 H HIS A 25 -5.995 -6.001 -1.450 1.00 0.27 H new ATOM 0 HA HIS A 25 -4.302 -6.580 -3.590 1.00 0.35 H new ATOM 0 HB2 HIS A 25 -5.512 -4.431 -3.168 1.00 0.35 H new ATOM 0 HB3 HIS A 25 -4.376 -4.072 -1.882 1.00 0.35 H new ATOM 0 HD2 HIS A 25 -2.393 -2.462 -2.789 1.00 0.52 H new ATOM 0 HE1 HIS A 25 -2.276 -3.791 -6.815 1.00 0.74 H new ATOM 0 HE2 HIS A 25 -1.267 -2.181 -5.124 1.00 0.67 H new ATOM 356 N TRP A 26 -2.826 -6.024 -0.683 1.00 0.38 N ATOM 357 CA TRP A 26 -1.586 -6.177 0.054 1.00 0.50 C ATOM 358 C TRP A 26 -1.320 -7.627 0.394 1.00 0.51 C ATOM 359 O TRP A 26 -0.298 -7.965 0.980 1.00 0.61 O ATOM 360 CB TRP A 26 -1.583 -5.345 1.319 1.00 0.60 C ATOM 361 CG TRP A 26 -1.814 -3.893 1.078 1.00 0.59 C ATOM 362 CD1 TRP A 26 -2.978 -3.203 1.221 1.00 0.57 C ATOM 363 CD2 TRP A 26 -0.843 -2.959 0.643 1.00 0.87 C ATOM 364 NE1 TRP A 26 -2.780 -1.878 0.907 1.00 0.80 N ATOM 365 CE2 TRP A 26 -1.468 -1.706 0.547 1.00 0.99 C ATOM 366 CE3 TRP A 26 0.500 -3.073 0.333 1.00 1.12 C ATOM 367 CZ2 TRP A 26 -0.780 -0.563 0.147 1.00 1.35 C ATOM 368 CZ3 TRP A 26 1.188 -1.949 -0.065 1.00 1.45 C ATOM 369 CH2 TRP A 26 0.549 -0.704 -0.154 1.00 1.56 C ATOM 0 H TRP A 26 -3.614 -5.699 -0.123 1.00 0.38 H new ATOM 0 HA TRP A 26 -0.788 -5.819 -0.597 1.00 0.50 H new ATOM 0 HB2 TRP A 26 -2.354 -5.720 1.993 1.00 0.60 H new ATOM 0 HB3 TRP A 26 -0.627 -5.473 1.826 1.00 0.60 H new ATOM 0 HD1 TRP A 26 -3.918 -3.632 1.535 1.00 0.57 H new ATOM 0 HE1 TRP A 26 -3.490 -1.146 0.937 1.00 0.80 H new ATOM 0 HE3 TRP A 26 1.000 -4.028 0.402 1.00 1.12 H new ATOM 0 HZ2 TRP A 26 -1.274 0.395 0.077 1.00 1.35 H new ATOM 0 HZ3 TRP A 26 2.236 -2.027 -0.313 1.00 1.45 H new ATOM 0 HH2 TRP A 26 1.116 0.161 -0.466 1.00 1.56 H new ATOM 380 N GLU A 27 -2.267 -8.482 0.106 1.00 0.50 N ATOM 381 CA GLU A 27 -2.053 -9.886 0.340 1.00 0.61 C ATOM 382 C GLU A 27 -1.063 -10.408 -0.682 1.00 0.73 C ATOM 383 O GLU A 27 -0.181 -11.206 -0.366 1.00 0.86 O ATOM 384 CB GLU A 27 -3.369 -10.657 0.278 1.00 0.64 C ATOM 385 CG GLU A 27 -4.237 -10.476 1.512 1.00 0.62 C ATOM 386 CD GLU A 27 -3.619 -11.085 2.755 1.00 0.71 C ATOM 387 OE1 GLU A 27 -3.699 -12.320 2.915 1.00 0.83 O ATOM 388 OE2 GLU A 27 -3.053 -10.325 3.570 1.00 0.70 O ATOM 0 H GLU A 27 -3.177 -8.237 -0.284 1.00 0.50 H new ATOM 0 HA GLU A 27 -1.645 -10.030 1.341 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -3.928 -10.335 -0.600 1.00 0.64 H new ATOM 0 HB3 GLU A 27 -3.154 -11.718 0.147 1.00 0.64 H new ATOM 0 HG2 GLU A 27 -4.407 -9.412 1.679 1.00 0.62 H new ATOM 0 HG3 GLU A 27 -5.212 -10.931 1.336 1.00 0.62 H new ATOM 395 N THR A 28 -1.223 -9.945 -1.913 1.00 0.72 N ATOM 396 CA THR A 28 -0.343 -10.349 -2.993 1.00 0.85 C ATOM 397 C THR A 28 0.958 -9.567 -2.945 1.00 0.93 C ATOM 398 O THR A 28 1.960 -9.993 -3.516 1.00 1.10 O ATOM 399 CB THR A 28 -0.997 -10.166 -4.375 1.00 0.84 C ATOM 400 OG1 THR A 28 -0.437 -11.099 -5.306 1.00 1.49 O ATOM 401 CG2 THR A 28 -0.796 -8.751 -4.898 1.00 1.30 C ATOM 0 H THR A 28 -1.955 -9.289 -2.186 1.00 0.72 H new ATOM 0 HA THR A 28 -0.140 -11.411 -2.852 1.00 0.85 H new ATOM 0 HB THR A 28 -2.067 -10.346 -4.266 1.00 0.84 H new ATOM 0 HG1 THR A 28 -0.858 -10.979 -6.183 1.00 1.49 H new ATOM 0 HG21 THR A 28 -1.269 -8.654 -5.875 1.00 1.30 H new ATOM 0 HG22 THR A 28 -1.245 -8.040 -4.205 1.00 1.30 H new ATOM 0 HG23 THR A 28 0.270 -8.545 -4.989 1.00 1.30 H new ATOM 409 N VAL A 29 0.942 -8.413 -2.274 1.00 0.82 N ATOM 410 CA VAL A 29 2.141 -7.592 -2.202 1.00 0.92 C ATOM 411 C VAL A 29 3.278 -8.348 -1.563 1.00 1.02 C ATOM 412 O VAL A 29 4.431 -8.164 -1.925 1.00 1.19 O ATOM 413 CB VAL A 29 1.938 -6.253 -1.478 1.00 0.81 C ATOM 414 CG1 VAL A 29 0.879 -5.430 -2.184 1.00 0.82 C ATOM 415 CG2 VAL A 29 1.645 -6.463 -0.008 1.00 0.65 C ATOM 0 H VAL A 29 0.130 -8.037 -1.785 1.00 0.82 H new ATOM 0 HA VAL A 29 2.388 -7.355 -3.237 1.00 0.92 H new ATOM 0 HB VAL A 29 2.866 -5.682 -1.519 1.00 0.81 H new ATOM 0 HG11 VAL A 29 0.745 -4.483 -1.661 1.00 0.82 H new ATOM 0 HG12 VAL A 29 1.193 -5.236 -3.210 1.00 0.82 H new ATOM 0 HG13 VAL A 29 -0.063 -5.978 -2.190 1.00 0.82 H new ATOM 0 HG21 VAL A 29 1.506 -5.497 0.477 1.00 0.65 H new ATOM 0 HG22 VAL A 29 0.738 -7.057 0.101 1.00 0.65 H new ATOM 0 HG23 VAL A 29 2.480 -6.986 0.458 1.00 0.65 H new ATOM 425 N GLY A 30 2.960 -9.210 -0.616 1.00 0.97 N ATOM 426 CA GLY A 30 4.006 -10.003 0.004 1.00 1.12 C ATOM 427 C GLY A 30 4.868 -10.678 -1.053 1.00 1.36 C ATOM 428 O GLY A 30 5.909 -11.260 -0.751 1.00 1.52 O ATOM 0 H GLY A 30 2.016 -9.377 -0.267 1.00 0.97 H new ATOM 0 HA2 GLY A 30 4.627 -9.366 0.634 1.00 1.12 H new ATOM 0 HA3 GLY A 30 3.561 -10.757 0.653 1.00 1.12 H new ATOM 432 N MET A 31 4.400 -10.596 -2.301 1.00 1.40 N ATOM 433 CA MET A 31 5.096 -11.140 -3.455 1.00 1.65 C ATOM 434 C MET A 31 5.794 -10.022 -4.227 1.00 1.73 C ATOM 435 O MET A 31 7.021 -9.930 -4.247 1.00 1.88 O ATOM 436 CB MET A 31 4.101 -11.820 -4.388 1.00 1.76 C ATOM 437 CG MET A 31 3.285 -12.921 -3.733 1.00 1.61 C ATOM 438 SD MET A 31 4.310 -14.168 -2.930 1.00 2.26 S ATOM 439 CE MET A 31 5.139 -14.885 -4.347 1.00 3.02 C ATOM 0 H MET A 31 3.516 -10.143 -2.534 1.00 1.40 H new ATOM 0 HA MET A 31 5.833 -11.861 -3.102 1.00 1.65 H new ATOM 0 HB2 MET A 31 3.421 -11.067 -4.786 1.00 1.76 H new ATOM 0 HB3 MET A 31 4.643 -12.240 -5.235 1.00 1.76 H new ATOM 0 HG2 MET A 31 2.614 -12.480 -2.996 1.00 1.61 H new ATOM 0 HG3 MET A 31 2.660 -13.401 -4.486 1.00 1.61 H new ATOM 0 HE1 MET A 31 5.657 -15.795 -4.044 1.00 3.02 H new ATOM 0 HE2 MET A 31 4.404 -15.125 -5.115 1.00 3.02 H new ATOM 0 HE3 MET A 31 5.861 -14.172 -4.745 1.00 3.02 H new ATOM 449 N LEU A 32 4.984 -9.177 -4.868 1.00 1.67 N ATOM 450 CA LEU A 32 5.491 -8.058 -5.655 1.00 1.80 C ATOM 451 C LEU A 32 6.301 -7.112 -4.785 1.00 1.77 C ATOM 452 O LEU A 32 7.369 -6.639 -5.176 1.00 1.92 O ATOM 453 CB LEU A 32 4.329 -7.306 -6.315 1.00 1.76 C ATOM 454 CG LEU A 32 3.495 -6.427 -5.382 1.00 1.52 C ATOM 455 CD1 LEU A 32 3.973 -4.985 -5.439 1.00 1.59 C ATOM 456 CD2 LEU A 32 2.020 -6.519 -5.741 1.00 1.43 C ATOM 0 H LEU A 32 3.967 -9.250 -4.855 1.00 1.67 H new ATOM 0 HA LEU A 32 6.144 -8.453 -6.433 1.00 1.80 H new ATOM 0 HB2 LEU A 32 4.731 -6.680 -7.112 1.00 1.76 H new ATOM 0 HB3 LEU A 32 3.669 -8.035 -6.785 1.00 1.76 H new ATOM 0 HG LEU A 32 3.622 -6.789 -4.362 1.00 1.52 H new ATOM 0 HD11 LEU A 32 3.368 -4.374 -4.769 1.00 1.59 H new ATOM 0 HD12 LEU A 32 5.018 -4.935 -5.131 1.00 1.59 H new ATOM 0 HD13 LEU A 32 3.877 -4.610 -6.458 1.00 1.59 H new ATOM 0 HD21 LEU A 32 1.441 -5.887 -5.067 1.00 1.43 H new ATOM 0 HD22 LEU A 32 1.874 -6.184 -6.768 1.00 1.43 H new ATOM 0 HD23 LEU A 32 1.686 -7.552 -5.646 1.00 1.43 H new ATOM 468 N PHE A 33 5.777 -6.848 -3.602 1.00 1.58 N ATOM 469 CA PHE A 33 6.423 -5.962 -2.651 1.00 1.55 C ATOM 470 C PHE A 33 7.727 -6.582 -2.173 1.00 1.67 C ATOM 471 O PHE A 33 8.688 -5.879 -1.886 1.00 1.79 O ATOM 472 CB PHE A 33 5.488 -5.680 -1.469 1.00 1.32 C ATOM 473 CG PHE A 33 5.984 -4.614 -0.542 1.00 1.38 C ATOM 474 CD1 PHE A 33 6.931 -4.893 0.428 1.00 1.38 C ATOM 475 CD2 PHE A 33 5.499 -3.331 -0.651 1.00 1.60 C ATOM 476 CE1 PHE A 33 7.384 -3.899 1.276 1.00 1.50 C ATOM 477 CE2 PHE A 33 5.944 -2.329 0.190 1.00 1.70 C ATOM 478 CZ PHE A 33 6.917 -2.660 1.195 1.00 1.60 C ATOM 0 H PHE A 33 4.894 -7.240 -3.274 1.00 1.58 H new ATOM 0 HA PHE A 33 6.648 -5.014 -3.140 1.00 1.55 H new ATOM 0 HB2 PHE A 33 4.511 -5.387 -1.853 1.00 1.32 H new ATOM 0 HB3 PHE A 33 5.345 -6.601 -0.904 1.00 1.32 H new ATOM 0 HD1 PHE A 33 7.320 -5.896 0.524 1.00 1.38 H new ATOM 0 HD2 PHE A 33 4.760 -3.104 -1.405 1.00 1.60 H new ATOM 0 HE1 PHE A 33 8.132 -4.136 2.018 1.00 1.50 H new ATOM 0 HE2 PHE A 33 5.569 -1.321 0.094 1.00 1.70 H new ATOM 0 HZ PHE A 33 7.266 -1.903 1.881 1.00 1.60 H new ATOM 488 N ASP A 34 7.742 -7.913 -2.094 1.00 1.68 N ATOM 489 CA ASP A 34 8.924 -8.654 -1.661 1.00 1.83 C ATOM 490 C ASP A 34 10.100 -8.372 -2.583 1.00 2.12 C ATOM 491 O ASP A 34 11.249 -8.350 -2.143 1.00 2.24 O ATOM 492 CB ASP A 34 8.613 -10.150 -1.645 1.00 1.89 C ATOM 493 CG ASP A 34 9.144 -10.845 -0.408 1.00 2.14 C ATOM 494 OD1 ASP A 34 8.634 -10.564 0.697 1.00 2.18 O ATOM 495 OD2 ASP A 34 10.071 -11.671 -0.544 1.00 2.48 O ATOM 0 H ASP A 34 6.942 -8.502 -2.326 1.00 1.68 H new ATOM 0 HA ASP A 34 9.194 -8.331 -0.655 1.00 1.83 H new ATOM 0 HB2 ASP A 34 7.534 -10.293 -1.702 1.00 1.89 H new ATOM 0 HB3 ASP A 34 9.044 -10.616 -2.531 1.00 1.89 H new ATOM 500 N SER A 35 9.809 -8.163 -3.863 1.00 2.27 N ATOM 501 CA SER A 35 10.852 -7.855 -4.834 1.00 2.60 C ATOM 502 C SER A 35 11.629 -6.630 -4.372 1.00 2.71 C ATOM 503 O SER A 35 12.738 -6.365 -4.835 1.00 3.04 O ATOM 504 CB SER A 35 10.242 -7.605 -6.215 1.00 2.65 C ATOM 505 OG SER A 35 9.537 -8.745 -6.676 1.00 3.17 O ATOM 0 H SER A 35 8.866 -8.201 -4.250 1.00 2.27 H new ATOM 0 HA SER A 35 11.530 -8.705 -4.909 1.00 2.60 H new ATOM 0 HB2 SER A 35 9.567 -6.751 -6.168 1.00 2.65 H new ATOM 0 HB3 SER A 35 11.030 -7.350 -6.923 1.00 2.65 H new ATOM 0 HG SER A 35 9.156 -8.559 -7.559 1.00 3.17 H new ATOM 511 N LEU A 36 11.022 -5.890 -3.448 1.00 2.48 N ATOM 512 CA LEU A 36 11.626 -4.692 -2.888 1.00 2.64 C ATOM 513 C LEU A 36 11.176 -4.500 -1.443 1.00 2.36 C ATOM 514 O LEU A 36 11.093 -3.377 -0.942 1.00 2.41 O ATOM 515 CB LEU A 36 11.247 -3.469 -3.720 1.00 2.80 C ATOM 516 CG LEU A 36 9.744 -3.247 -3.882 1.00 2.42 C ATOM 517 CD1 LEU A 36 9.439 -1.769 -4.065 1.00 2.53 C ATOM 518 CD2 LEU A 36 9.209 -4.049 -5.058 1.00 2.66 C ATOM 0 H LEU A 36 10.100 -6.106 -3.069 1.00 2.48 H new ATOM 0 HA LEU A 36 12.710 -4.808 -2.907 1.00 2.64 H new ATOM 0 HB2 LEU A 36 11.684 -2.583 -3.258 1.00 2.80 H new ATOM 0 HB3 LEU A 36 11.695 -3.567 -4.709 1.00 2.80 H new ATOM 0 HG LEU A 36 9.247 -3.592 -2.975 1.00 2.42 H new ATOM 0 HD11 LEU A 36 8.364 -1.631 -4.179 1.00 2.53 H new ATOM 0 HD12 LEU A 36 9.786 -1.215 -3.193 1.00 2.53 H new ATOM 0 HD13 LEU A 36 9.948 -1.400 -4.955 1.00 2.53 H new ATOM 0 HD21 LEU A 36 8.137 -3.878 -5.157 1.00 2.66 H new ATOM 0 HD22 LEU A 36 9.713 -3.735 -5.972 1.00 2.66 H new ATOM 0 HD23 LEU A 36 9.393 -5.110 -4.889 1.00 2.66 H new ATOM 530 N GLY A 37 10.889 -5.616 -0.787 1.00 2.15 N ATOM 531 CA GLY A 37 10.445 -5.603 0.594 1.00 1.97 C ATOM 532 C GLY A 37 11.080 -6.737 1.354 1.00 2.17 C ATOM 533 O GLY A 37 10.781 -6.982 2.521 1.00 2.46 O ATOM 0 H GLY A 37 10.958 -6.548 -1.196 1.00 2.15 H new ATOM 0 HA2 GLY A 37 10.706 -4.652 1.059 1.00 1.97 H new ATOM 0 HA3 GLY A 37 9.359 -5.690 0.636 1.00 1.97 H new ATOM 621 N ILE A 43 17.371 -0.900 0.972 1.00 4.83 N ATOM 622 CA ILE A 43 17.611 0.143 -0.016 1.00 5.13 C ATOM 623 C ILE A 43 16.364 1.000 -0.189 1.00 5.47 C ATOM 624 O ILE A 43 16.446 2.226 -0.246 1.00 6.14 O ATOM 625 CB ILE A 43 18.024 -0.446 -1.380 1.00 4.73 C ATOM 626 CG1 ILE A 43 19.277 -1.316 -1.226 1.00 4.70 C ATOM 627 CG2 ILE A 43 18.262 0.670 -2.389 1.00 5.16 C ATOM 628 CD1 ILE A 43 19.777 -1.917 -2.526 1.00 4.63 C ATOM 0 HA ILE A 43 18.433 0.758 0.351 1.00 5.13 H new ATOM 0 HB ILE A 43 17.214 -1.074 -1.750 1.00 4.73 H new ATOM 0 HG12 ILE A 43 20.073 -0.714 -0.787 1.00 4.70 H new ATOM 0 HG13 ILE A 43 19.063 -2.122 -0.524 1.00 4.70 H new ATOM 0 HG21 ILE A 43 18.553 0.239 -3.347 1.00 5.16 H new ATOM 0 HG22 ILE A 43 17.347 1.248 -2.514 1.00 5.16 H new ATOM 0 HG23 ILE A 43 19.057 1.323 -2.029 1.00 5.16 H new ATOM 0 HD11 ILE A 43 20.665 -2.518 -2.331 1.00 4.63 H new ATOM 0 HD12 ILE A 43 19.000 -2.548 -2.958 1.00 4.63 H new ATOM 0 HD13 ILE A 43 20.025 -1.118 -3.224 1.00 4.63 H new ATOM 640 N ASN A 44 15.209 0.345 -0.275 1.00 5.18 N ATOM 641 CA ASN A 44 13.941 1.052 -0.420 1.00 5.77 C ATOM 642 C ASN A 44 13.651 1.907 0.811 1.00 6.52 C ATOM 643 O ASN A 44 13.229 3.053 0.695 1.00 7.25 O ATOM 644 CB ASN A 44 12.803 0.059 -0.654 1.00 5.52 C ATOM 645 CG ASN A 44 12.598 -0.244 -2.125 1.00 5.43 C ATOM 646 OD1 ASN A 44 11.737 0.345 -2.778 1.00 6.04 O ATOM 647 ND2 ASN A 44 13.401 -1.156 -2.656 1.00 4.85 N ATOM 0 H ASN A 44 15.126 -0.671 -0.247 1.00 5.18 H new ATOM 0 HA ASN A 44 14.016 1.712 -1.285 1.00 5.77 H new ATOM 0 HB2 ASN A 44 13.017 -0.867 -0.121 1.00 5.52 H new ATOM 0 HB3 ASN A 44 11.880 0.462 -0.236 1.00 5.52 H new ATOM 0 HD21 ASN A 44 13.319 -1.394 -3.644 1.00 4.85 H new ATOM 0 HD22 ASN A 44 14.101 -1.619 -2.076 1.00 4.85 H new ATOM 654 N ARG A 45 13.870 1.325 1.986 1.00 6.45 N ATOM 655 CA ARG A 45 13.648 2.017 3.251 1.00 7.27 C ATOM 656 C ARG A 45 14.532 3.252 3.358 1.00 7.88 C ATOM 657 O ARG A 45 14.046 4.355 3.607 1.00 8.68 O ATOM 658 CB ARG A 45 13.943 1.068 4.411 1.00 7.14 C ATOM 659 CG ARG A 45 13.344 1.496 5.738 1.00 7.36 C ATOM 660 CD ARG A 45 11.828 1.492 5.687 1.00 7.91 C ATOM 661 NE ARG A 45 11.302 2.756 5.188 1.00 8.42 N ATOM 662 CZ ARG A 45 10.020 3.103 5.264 1.00 9.23 C ATOM 663 NH1 ARG A 45 9.137 2.278 5.810 1.00 9.60 N ATOM 664 NH2 ARG A 45 9.621 4.277 4.795 1.00 9.82 N ATOM 0 H ARG A 45 14.204 0.367 2.088 1.00 6.45 H new ATOM 0 HA ARG A 45 12.607 2.337 3.293 1.00 7.27 H new ATOM 0 HB2 ARG A 45 13.566 0.077 4.159 1.00 7.14 H new ATOM 0 HB3 ARG A 45 15.023 0.978 4.526 1.00 7.14 H new ATOM 0 HG2 ARG A 45 13.685 0.825 6.526 1.00 7.36 H new ATOM 0 HG3 ARG A 45 13.698 2.494 5.994 1.00 7.36 H new ATOM 0 HD2 ARG A 45 11.488 0.678 5.047 1.00 7.91 H new ATOM 0 HD3 ARG A 45 11.431 1.301 6.684 1.00 7.91 H new ATOM 0 HE ARG A 45 11.953 3.412 4.756 1.00 8.42 H new ATOM 0 HH11 ARG A 45 9.440 1.374 6.173 1.00 9.60 H new ATOM 0 HH12 ARG A 45 8.155 2.547 5.867 1.00 9.60 H new ATOM 0 HH21 ARG A 45 10.297 4.915 4.375 1.00 9.82 H new ATOM 0 HH22 ARG A 45 8.638 4.542 4.854 1.00 9.82 H new ATOM 678 N ASN A 46 15.835 3.058 3.170 1.00 7.60 N ATOM 679 CA ASN A 46 16.785 4.152 3.242 1.00 8.22 C ATOM 680 C ASN A 46 16.434 5.187 2.190 1.00 8.45 C ATOM 681 O ASN A 46 16.575 6.392 2.407 1.00 9.20 O ATOM 682 CB ASN A 46 18.209 3.631 3.025 1.00 7.95 C ATOM 683 CG ASN A 46 18.754 2.895 4.234 1.00 8.02 C ATOM 684 OD1 ASN A 46 19.366 3.501 5.114 1.00 8.72 O ATOM 685 ND2 ASN A 46 18.541 1.584 4.290 1.00 7.37 N ATOM 0 H ASN A 46 16.252 2.150 2.967 1.00 7.60 H new ATOM 0 HA ASN A 46 16.737 4.612 4.229 1.00 8.22 H new ATOM 0 HB2 ASN A 46 18.220 2.964 2.163 1.00 7.95 H new ATOM 0 HB3 ASN A 46 18.866 4.468 2.788 1.00 7.95 H new ATOM 0 HD21 ASN A 46 18.889 1.044 5.082 1.00 7.37 H new ATOM 0 HD22 ASN A 46 18.029 1.118 3.541 1.00 7.37 H new ATOM 692 N ALA A 47 15.975 4.698 1.045 1.00 7.85 N ATOM 693 CA ALA A 47 15.566 5.568 -0.046 1.00 8.12 C ATOM 694 C ALA A 47 14.346 6.380 0.373 1.00 8.87 C ATOM 695 O ALA A 47 14.262 7.578 0.118 1.00 9.50 O ATOM 696 CB ALA A 47 15.260 4.750 -1.291 1.00 7.44 C ATOM 0 H ALA A 47 15.877 3.702 0.849 1.00 7.85 H new ATOM 0 HA ALA A 47 16.382 6.252 -0.280 1.00 8.12 H new ATOM 0 HB1 ALA A 47 14.955 5.416 -2.098 1.00 7.44 H new ATOM 0 HB2 ALA A 47 16.151 4.199 -1.592 1.00 7.44 H new ATOM 0 HB3 ALA A 47 14.454 4.048 -1.076 1.00 7.44 H new ATOM 702 N TYR A 48 13.411 5.703 1.034 1.00 8.85 N ATOM 703 CA TYR A 48 12.181 6.324 1.507 1.00 9.62 C ATOM 704 C TYR A 48 12.481 7.353 2.585 1.00 10.45 C ATOM 705 O TYR A 48 11.673 8.244 2.853 1.00 11.25 O ATOM 706 CB TYR A 48 11.245 5.257 2.065 1.00 9.38 C ATOM 707 CG TYR A 48 9.837 5.336 1.517 1.00 9.74 C ATOM 708 CD1 TYR A 48 9.518 4.783 0.283 1.00 9.60 C ATOM 709 CD2 TYR A 48 8.826 5.966 2.236 1.00 10.35 C ATOM 710 CE1 TYR A 48 8.232 4.855 -0.220 1.00 10.10 C ATOM 711 CE2 TYR A 48 7.539 6.042 1.740 1.00 10.80 C ATOM 712 CZ TYR A 48 7.248 5.485 0.511 1.00 10.68 C ATOM 713 OH TYR A 48 5.967 5.557 0.015 1.00 11.26 O ATOM 0 H TYR A 48 13.486 4.710 1.256 1.00 8.85 H new ATOM 0 HA TYR A 48 11.702 6.827 0.667 1.00 9.62 H new ATOM 0 HB2 TYR A 48 11.657 4.273 1.843 1.00 9.38 H new ATOM 0 HB3 TYR A 48 11.209 5.350 3.150 1.00 9.38 H new ATOM 0 HD1 TYR A 48 10.287 4.289 -0.293 1.00 9.60 H new ATOM 0 HD2 TYR A 48 9.051 6.403 3.198 1.00 10.35 H new ATOM 0 HE1 TYR A 48 8.000 4.420 -1.181 1.00 10.10 H new ATOM 0 HE2 TYR A 48 6.765 6.534 2.310 1.00 10.80 H new ATOM 0 HH TYR A 48 5.395 6.032 0.653 1.00 11.26 H new ATOM 723 N GLY A 49 13.647 7.213 3.205 1.00 10.32 N ATOM 724 CA GLY A 49 14.059 8.136 4.250 1.00 11.16 C ATOM 725 C GLY A 49 14.048 9.590 3.804 1.00 11.87 C ATOM 726 O GLY A 49 14.326 10.487 4.600 1.00 12.64 O ATOM 0 H GLY A 49 14.319 6.473 3.002 1.00 10.32 H new ATOM 0 HA2 GLY A 49 13.398 8.021 5.109 1.00 11.16 H new ATOM 0 HA3 GLY A 49 15.063 7.873 4.583 1.00 11.16 H new ATOM 730 N SER A 50 13.728 9.826 2.533 1.00 11.66 N ATOM 731 CA SER A 50 13.675 11.180 1.995 1.00 12.32 C ATOM 732 C SER A 50 12.947 11.203 0.657 1.00 12.14 C ATOM 733 O SER A 50 12.219 12.147 0.353 1.00 12.80 O ATOM 734 CB SER A 50 15.086 11.749 1.838 1.00 12.35 C ATOM 735 OG SER A 50 15.048 13.093 1.395 1.00 12.96 O ATOM 0 H SER A 50 13.502 9.096 1.858 1.00 11.66 H new ATOM 0 HA SER A 50 13.122 11.803 2.698 1.00 12.32 H new ATOM 0 HB2 SER A 50 15.612 11.692 2.791 1.00 12.35 H new ATOM 0 HB3 SER A 50 15.648 11.144 1.126 1.00 12.35 H new ATOM 0 HG SER A 50 15.962 13.433 1.304 1.00 12.96 H new ATOM 741 N MET A 51 13.147 10.159 -0.138 1.00 11.31 N ATOM 742 CA MET A 51 12.494 10.056 -1.437 1.00 11.18 C ATOM 743 C MET A 51 11.009 9.771 -1.262 1.00 11.47 C ATOM 744 O MET A 51 10.183 10.223 -2.053 1.00 11.79 O ATOM 745 CB MET A 51 13.135 8.947 -2.271 1.00 10.23 C ATOM 746 CG MET A 51 14.557 9.255 -2.710 1.00 10.00 C ATOM 747 SD MET A 51 14.661 10.722 -3.755 1.00 10.24 S ATOM 748 CE MET A 51 13.629 10.233 -5.134 1.00 10.49 C ATOM 0 H MET A 51 13.755 9.373 0.093 1.00 11.31 H new ATOM 0 HA MET A 51 12.616 11.006 -1.957 1.00 11.18 H new ATOM 0 HB2 MET A 51 13.135 8.023 -1.692 1.00 10.23 H new ATOM 0 HB3 MET A 51 12.522 8.769 -3.155 1.00 10.23 H new ATOM 0 HG2 MET A 51 15.182 9.397 -1.829 1.00 10.00 H new ATOM 0 HG3 MET A 51 14.959 8.399 -3.252 1.00 10.00 H new ATOM 0 HE1 MET A 51 14.054 10.619 -6.061 1.00 10.49 H new ATOM 0 HE2 MET A 51 13.578 9.145 -5.183 1.00 10.49 H new ATOM 0 HE3 MET A 51 12.626 10.637 -4.999 1.00 10.49 H new ATOM 758 N GLY A 52 10.681 9.032 -0.209 1.00 11.45 N ATOM 759 CA GLY A 52 9.298 8.683 0.055 1.00 11.79 C ATOM 760 C GLY A 52 8.563 9.778 0.797 1.00 12.77 C ATOM 761 O GLY A 52 7.796 9.510 1.722 1.00 12.99 O ATOM 0 H GLY A 52 11.350 8.667 0.469 1.00 11.45 H new ATOM 0 HA2 GLY A 52 8.790 8.481 -0.888 1.00 11.79 H new ATOM 0 HA3 GLY A 52 9.262 7.764 0.639 1.00 11.79 H new