USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=7 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 168:sc= -0.32 (180deg=-0.613) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 28 THR OG1 : rot 72:sc= 0.324 USER MOD Single : A 31 MET CE :methyl -129:sc= 0 (180deg=-1.03) USER MOD Single : A 35 SER OG : rot 68:sc= 0.707 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.321 K(o=-0.32,f=-3.5!) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 6 -28.884 7.300 0.498 1.00 0.51 N ATOM 53 CA VAL A 6 -28.600 6.147 -0.342 1.00 0.33 C ATOM 54 C VAL A 6 -27.188 6.212 -0.909 1.00 0.26 C ATOM 55 O VAL A 6 -26.459 5.219 -0.916 1.00 0.27 O ATOM 56 CB VAL A 6 -29.598 6.053 -1.504 1.00 0.44 C ATOM 57 CG1 VAL A 6 -29.581 7.326 -2.333 1.00 0.98 C ATOM 58 CG2 VAL A 6 -29.297 4.839 -2.366 1.00 1.25 C ATOM 0 HA VAL A 6 -28.693 5.263 0.289 1.00 0.33 H new ATOM 0 HB VAL A 6 -30.599 5.937 -1.089 1.00 0.44 H new ATOM 0 HG11 VAL A 6 -30.296 7.237 -3.151 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -29.853 8.174 -1.704 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -28.582 7.482 -2.740 1.00 0.98 H new ATOM 0 HG21 VAL A 6 -30.014 4.788 -3.185 1.00 1.25 H new ATOM 0 HG22 VAL A 6 -28.288 4.922 -2.771 1.00 1.25 H new ATOM 0 HG23 VAL A 6 -29.372 3.935 -1.761 1.00 1.25 H new ATOM 68 N PHE A 7 -26.819 7.391 -1.385 1.00 0.25 N ATOM 69 CA PHE A 7 -25.502 7.613 -1.974 1.00 0.22 C ATOM 70 C PHE A 7 -24.390 7.287 -0.983 1.00 0.17 C ATOM 71 O PHE A 7 -23.383 6.686 -1.355 1.00 0.19 O ATOM 72 CB PHE A 7 -25.377 9.060 -2.455 1.00 0.28 C ATOM 73 CG PHE A 7 -24.187 9.303 -3.338 1.00 0.66 C ATOM 74 CD1 PHE A 7 -22.934 9.512 -2.788 1.00 0.65 C ATOM 75 CD2 PHE A 7 -24.323 9.327 -4.717 1.00 1.15 C ATOM 76 CE1 PHE A 7 -21.836 9.742 -3.596 1.00 1.10 C ATOM 77 CE2 PHE A 7 -23.229 9.555 -5.531 1.00 1.61 C ATOM 78 CZ PHE A 7 -21.983 9.763 -4.969 1.00 1.59 C ATOM 0 H PHE A 7 -27.417 8.217 -1.376 1.00 0.25 H new ATOM 0 HA PHE A 7 -25.397 6.943 -2.828 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -26.282 9.332 -2.998 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -25.315 9.718 -1.588 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -22.813 9.495 -1.715 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -25.294 9.166 -5.161 1.00 1.15 H new ATOM 0 HE1 PHE A 7 -20.864 9.905 -3.154 1.00 1.10 H new ATOM 0 HE2 PHE A 7 -23.348 9.571 -6.604 1.00 1.61 H new ATOM 0 HZ PHE A 7 -21.127 9.941 -5.602 1.00 1.59 H new ATOM 88 N THR A 8 -24.557 7.693 0.270 1.00 0.16 N ATOM 89 CA THR A 8 -23.549 7.405 1.288 1.00 0.16 C ATOM 90 C THR A 8 -23.459 5.903 1.533 1.00 0.14 C ATOM 91 O THR A 8 -22.401 5.389 1.880 1.00 0.17 O ATOM 92 CB THR A 8 -23.830 8.120 2.618 1.00 0.24 C ATOM 93 OG1 THR A 8 -23.886 9.538 2.415 1.00 0.38 O ATOM 94 CG2 THR A 8 -22.754 7.799 3.646 1.00 0.30 C ATOM 0 H THR A 8 -25.367 8.215 0.604 1.00 0.16 H new ATOM 0 HA THR A 8 -22.601 7.781 0.904 1.00 0.16 H new ATOM 0 HB THR A 8 -24.791 7.767 2.993 1.00 0.24 H new ATOM 0 HG1 THR A 8 -24.067 9.984 3.269 1.00 0.38 H new ATOM 0 HG21 THR A 8 -22.976 8.317 4.579 1.00 0.30 H new ATOM 0 HG22 THR A 8 -22.731 6.724 3.825 1.00 0.30 H new ATOM 0 HG23 THR A 8 -21.784 8.126 3.271 1.00 0.30 H new ATOM 102 N ASP A 9 -24.588 5.210 1.379 1.00 0.16 N ATOM 103 CA ASP A 9 -24.627 3.763 1.543 1.00 0.20 C ATOM 104 C ASP A 9 -23.824 3.149 0.423 1.00 0.18 C ATOM 105 O ASP A 9 -23.132 2.150 0.597 1.00 0.22 O ATOM 106 CB ASP A 9 -26.064 3.252 1.502 1.00 0.29 C ATOM 107 CG ASP A 9 -26.479 2.579 2.796 1.00 1.38 C ATOM 108 OD1 ASP A 9 -26.877 3.297 3.737 1.00 2.18 O ATOM 109 OD2 ASP A 9 -26.407 1.334 2.867 1.00 1.56 O ATOM 0 H ASP A 9 -25.486 5.631 1.141 1.00 0.16 H new ATOM 0 HA ASP A 9 -24.207 3.487 2.510 1.00 0.20 H new ATOM 0 HB2 ASP A 9 -26.737 4.085 1.298 1.00 0.29 H new ATOM 0 HB3 ASP A 9 -26.172 2.546 0.678 1.00 0.29 H new ATOM 114 N ILE A 10 -23.960 3.763 -0.740 1.00 0.17 N ATOM 115 CA ILE A 10 -23.230 3.363 -1.919 1.00 0.19 C ATOM 116 C ILE A 10 -21.755 3.597 -1.663 1.00 0.14 C ATOM 117 O ILE A 10 -20.894 2.811 -2.053 1.00 0.21 O ATOM 118 CB ILE A 10 -23.694 4.202 -3.118 1.00 0.23 C ATOM 119 CG1 ILE A 10 -25.123 3.815 -3.490 1.00 0.28 C ATOM 120 CG2 ILE A 10 -22.751 4.049 -4.301 1.00 0.29 C ATOM 121 CD1 ILE A 10 -25.723 4.671 -4.582 1.00 0.33 C ATOM 0 H ILE A 10 -24.584 4.556 -0.888 1.00 0.17 H new ATOM 0 HA ILE A 10 -23.408 2.310 -2.139 1.00 0.19 H new ATOM 0 HB ILE A 10 -23.678 5.255 -2.837 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -25.136 2.773 -3.810 1.00 0.28 H new ATOM 0 HG13 ILE A 10 -25.751 3.883 -2.602 1.00 0.28 H new ATOM 0 HG21 ILE A 10 -23.109 4.656 -5.133 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -21.752 4.378 -4.015 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -22.715 3.003 -4.605 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -26.739 4.335 -4.791 1.00 0.33 H new ATOM 0 HD12 ILE A 10 -25.744 5.712 -4.258 1.00 0.33 H new ATOM 0 HD13 ILE A 10 -25.119 4.584 -5.485 1.00 0.33 H new ATOM 133 N LEU A 11 -21.496 4.715 -1.002 1.00 0.08 N ATOM 134 CA LEU A 11 -20.154 5.112 -0.622 1.00 0.12 C ATOM 135 C LEU A 11 -19.616 4.160 0.427 1.00 0.12 C ATOM 136 O LEU A 11 -18.436 3.813 0.435 1.00 0.16 O ATOM 137 CB LEU A 11 -20.176 6.539 -0.076 1.00 0.15 C ATOM 138 CG LEU A 11 -20.225 7.640 -1.136 1.00 0.93 C ATOM 139 CD1 LEU A 11 -20.355 9.006 -0.479 1.00 1.36 C ATOM 140 CD2 LEU A 11 -18.987 7.590 -2.020 1.00 1.40 C ATOM 0 H LEU A 11 -22.218 5.375 -0.713 1.00 0.08 H new ATOM 0 HA LEU A 11 -19.505 5.077 -1.497 1.00 0.12 H new ATOM 0 HB2 LEU A 11 -21.041 6.648 0.578 1.00 0.15 H new ATOM 0 HB3 LEU A 11 -19.290 6.689 0.540 1.00 0.15 H new ATOM 0 HG LEU A 11 -21.101 7.473 -1.763 1.00 0.93 H new ATOM 0 HD11 LEU A 11 -20.388 9.778 -1.248 1.00 1.36 H new ATOM 0 HD12 LEU A 11 -21.271 9.041 0.110 1.00 1.36 H new ATOM 0 HD13 LEU A 11 -19.498 9.180 0.172 1.00 1.36 H new ATOM 0 HD21 LEU A 11 -19.041 8.381 -2.767 1.00 1.40 H new ATOM 0 HD22 LEU A 11 -18.096 7.730 -1.407 1.00 1.40 H new ATOM 0 HD23 LEU A 11 -18.935 6.622 -2.519 1.00 1.40 H new ATOM 152 N ALA A 12 -20.506 3.758 1.318 1.00 0.11 N ATOM 153 CA ALA A 12 -20.167 2.842 2.391 1.00 0.14 C ATOM 154 C ALA A 12 -19.840 1.478 1.819 1.00 0.12 C ATOM 155 O ALA A 12 -18.869 0.835 2.214 1.00 0.14 O ATOM 156 CB ALA A 12 -21.314 2.750 3.387 1.00 0.17 C ATOM 0 H ALA A 12 -21.481 4.057 1.317 1.00 0.11 H new ATOM 0 HA ALA A 12 -19.289 3.217 2.917 1.00 0.14 H new ATOM 0 HB1 ALA A 12 -21.047 2.060 4.187 1.00 0.17 H new ATOM 0 HB2 ALA A 12 -21.510 3.736 3.809 1.00 0.17 H new ATOM 0 HB3 ALA A 12 -22.208 2.389 2.880 1.00 0.17 H new ATOM 162 N ALA A 13 -20.672 1.048 0.882 1.00 0.16 N ATOM 163 CA ALA A 13 -20.494 -0.229 0.223 1.00 0.18 C ATOM 164 C ALA A 13 -19.202 -0.231 -0.576 1.00 0.14 C ATOM 165 O ALA A 13 -18.344 -1.073 -0.356 1.00 0.14 O ATOM 166 CB ALA A 13 -21.690 -0.526 -0.670 1.00 0.24 C ATOM 0 H ALA A 13 -21.485 1.575 0.561 1.00 0.16 H new ATOM 0 HA ALA A 13 -20.427 -1.014 0.976 1.00 0.18 H new ATOM 0 HB1 ALA A 13 -21.547 -1.488 -1.161 1.00 0.24 H new ATOM 0 HB2 ALA A 13 -22.596 -0.558 -0.065 1.00 0.24 H new ATOM 0 HB3 ALA A 13 -21.784 0.256 -1.424 1.00 0.24 H new ATOM 172 N ALA A 14 -19.071 0.720 -1.502 1.00 0.15 N ATOM 173 CA ALA A 14 -17.867 0.834 -2.319 1.00 0.17 C ATOM 174 C ALA A 14 -16.642 0.977 -1.440 1.00 0.17 C ATOM 175 O ALA A 14 -15.606 0.385 -1.709 1.00 0.21 O ATOM 176 CB ALA A 14 -17.954 2.022 -3.256 1.00 0.21 C ATOM 0 H ALA A 14 -19.784 1.421 -1.703 1.00 0.15 H new ATOM 0 HA ALA A 14 -17.783 -0.076 -2.913 1.00 0.17 H new ATOM 0 HB1 ALA A 14 -17.044 2.082 -3.852 1.00 0.21 H new ATOM 0 HB2 ALA A 14 -18.813 1.902 -3.916 1.00 0.21 H new ATOM 0 HB3 ALA A 14 -18.068 2.937 -2.674 1.00 0.21 H new ATOM 182 N GLY A 15 -16.761 1.793 -0.403 1.00 0.16 N ATOM 183 CA GLY A 15 -15.663 1.978 0.510 1.00 0.17 C ATOM 184 C GLY A 15 -15.310 0.667 1.161 1.00 0.16 C ATOM 185 O GLY A 15 -14.140 0.351 1.342 1.00 0.17 O ATOM 0 H GLY A 15 -17.600 2.328 -0.181 1.00 0.16 H new ATOM 0 HA2 GLY A 15 -14.798 2.374 -0.023 1.00 0.17 H new ATOM 0 HA3 GLY A 15 -15.931 2.711 1.271 1.00 0.17 H new ATOM 189 N ARG A 16 -16.346 -0.089 1.509 1.00 0.19 N ATOM 190 CA ARG A 16 -16.187 -1.394 2.115 1.00 0.21 C ATOM 191 C ARG A 16 -15.670 -2.388 1.089 1.00 0.18 C ATOM 192 O ARG A 16 -14.895 -3.285 1.409 1.00 0.18 O ATOM 193 CB ARG A 16 -17.525 -1.885 2.665 1.00 0.31 C ATOM 194 CG ARG A 16 -17.852 -1.382 4.051 1.00 1.05 C ATOM 195 CD ARG A 16 -16.826 -1.863 5.050 1.00 1.55 C ATOM 196 NE ARG A 16 -17.341 -1.833 6.411 1.00 2.69 N ATOM 197 CZ ARG A 16 -16.639 -1.426 7.464 1.00 3.47 C ATOM 198 NH1 ARG A 16 -15.386 -1.014 7.313 1.00 3.40 N ATOM 199 NH2 ARG A 16 -17.189 -1.428 8.671 1.00 4.53 N ATOM 0 H ARG A 16 -17.318 0.191 1.376 1.00 0.19 H new ATOM 0 HA ARG A 16 -15.469 -1.311 2.931 1.00 0.21 H new ATOM 0 HB2 ARG A 16 -18.319 -1.578 1.984 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -17.520 -2.975 2.679 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -17.883 -0.292 4.050 1.00 1.05 H new ATOM 0 HG3 ARG A 16 -18.843 -1.729 4.345 1.00 1.05 H new ATOM 0 HD2 ARG A 16 -16.523 -2.879 4.799 1.00 1.55 H new ATOM 0 HD3 ARG A 16 -15.935 -1.239 4.985 1.00 1.55 H new ATOM 0 HE ARG A 16 -18.300 -2.144 6.566 1.00 2.69 H new ATOM 0 HH11 ARG A 16 -14.959 -1.009 6.387 1.00 3.40 H new ATOM 0 HH12 ARG A 16 -14.850 -0.702 8.123 1.00 3.40 H new ATOM 0 HH21 ARG A 16 -18.152 -1.742 8.792 1.00 4.53 H new ATOM 0 HH22 ARG A 16 -16.649 -1.115 9.478 1.00 4.53 H new ATOM 213 N ILE A 17 -16.111 -2.213 -0.151 1.00 0.17 N ATOM 214 CA ILE A 17 -15.712 -3.085 -1.235 1.00 0.18 C ATOM 215 C ILE A 17 -14.242 -2.893 -1.464 1.00 0.15 C ATOM 216 O ILE A 17 -13.435 -3.808 -1.360 1.00 0.15 O ATOM 217 CB ILE A 17 -16.481 -2.744 -2.530 1.00 0.21 C ATOM 218 CG1 ILE A 17 -17.942 -3.193 -2.404 1.00 0.23 C ATOM 219 CG2 ILE A 17 -15.798 -3.363 -3.741 1.00 0.23 C ATOM 220 CD1 ILE A 17 -18.618 -3.542 -3.718 1.00 0.28 C ATOM 0 H ILE A 17 -16.750 -1.467 -0.426 1.00 0.17 H new ATOM 0 HA ILE A 17 -15.936 -4.119 -0.972 1.00 0.18 H new ATOM 0 HB ILE A 17 -16.474 -1.664 -2.677 1.00 0.21 H new ATOM 0 HG12 ILE A 17 -17.985 -4.062 -1.748 1.00 0.23 H new ATOM 0 HG13 ILE A 17 -18.510 -2.399 -1.919 1.00 0.23 H new ATOM 0 HG21 ILE A 17 -16.356 -3.110 -4.642 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -14.782 -2.976 -3.823 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -15.766 -4.446 -3.626 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -19.647 -3.848 -3.528 1.00 0.28 H new ATOM 0 HD12 ILE A 17 -18.614 -2.670 -4.372 1.00 0.28 H new ATOM 0 HD13 ILE A 17 -18.080 -4.359 -4.198 1.00 0.28 H new ATOM 232 N PHE A 18 -13.931 -1.661 -1.759 1.00 0.15 N ATOM 233 CA PHE A 18 -12.587 -1.217 -1.997 1.00 0.15 C ATOM 234 C PHE A 18 -11.707 -1.553 -0.801 1.00 0.12 C ATOM 235 O PHE A 18 -10.558 -1.952 -0.958 1.00 0.12 O ATOM 236 CB PHE A 18 -12.639 0.283 -2.236 1.00 0.16 C ATOM 237 CG PHE A 18 -11.307 0.956 -2.299 1.00 0.19 C ATOM 238 CD1 PHE A 18 -10.688 1.332 -1.132 1.00 0.19 C ATOM 239 CD2 PHE A 18 -10.689 1.227 -3.508 1.00 0.26 C ATOM 240 CE1 PHE A 18 -9.465 1.974 -1.151 1.00 0.24 C ATOM 241 CE2 PHE A 18 -9.463 1.866 -3.541 1.00 0.30 C ATOM 242 CZ PHE A 18 -8.850 2.240 -2.361 1.00 0.28 C ATOM 0 H PHE A 18 -14.625 -0.918 -1.843 1.00 0.15 H new ATOM 0 HA PHE A 18 -12.158 -1.717 -2.865 1.00 0.15 H new ATOM 0 HB2 PHE A 18 -13.169 0.469 -3.170 1.00 0.16 H new ATOM 0 HB3 PHE A 18 -13.225 0.743 -1.440 1.00 0.16 H new ATOM 0 HD1 PHE A 18 -11.164 1.123 -0.186 1.00 0.19 H new ATOM 0 HD2 PHE A 18 -11.168 0.937 -4.432 1.00 0.26 H new ATOM 0 HE1 PHE A 18 -8.991 2.267 -0.226 1.00 0.24 H new ATOM 0 HE2 PHE A 18 -8.986 2.072 -4.488 1.00 0.30 H new ATOM 0 HZ PHE A 18 -7.892 2.739 -2.383 1.00 0.28 H new ATOM 252 N GLU A 19 -12.263 -1.384 0.396 1.00 0.11 N ATOM 253 CA GLU A 19 -11.530 -1.668 1.629 1.00 0.11 C ATOM 254 C GLU A 19 -11.127 -3.129 1.689 1.00 0.10 C ATOM 255 O GLU A 19 -9.964 -3.450 1.917 1.00 0.12 O ATOM 256 CB GLU A 19 -12.365 -1.316 2.860 1.00 0.14 C ATOM 257 CG GLU A 19 -11.815 -0.139 3.650 1.00 0.25 C ATOM 258 CD GLU A 19 -10.422 -0.400 4.190 1.00 1.27 C ATOM 259 OE1 GLU A 19 -9.443 -0.111 3.471 1.00 2.30 O ATOM 260 OE2 GLU A 19 -10.310 -0.893 5.333 1.00 1.38 O ATOM 0 H GLU A 19 -13.217 -1.052 0.539 1.00 0.11 H new ATOM 0 HA GLU A 19 -10.632 -1.050 1.627 1.00 0.11 H new ATOM 0 HB2 GLU A 19 -13.383 -1.088 2.545 1.00 0.14 H new ATOM 0 HB3 GLU A 19 -12.421 -2.187 3.513 1.00 0.14 H new ATOM 0 HG2 GLU A 19 -11.794 0.744 3.012 1.00 0.25 H new ATOM 0 HG3 GLU A 19 -12.487 0.083 4.479 1.00 0.25 H new ATOM 267 N VAL A 20 -12.097 -4.011 1.486 1.00 0.10 N ATOM 268 CA VAL A 20 -11.826 -5.437 1.513 1.00 0.12 C ATOM 269 C VAL A 20 -10.985 -5.806 0.296 1.00 0.10 C ATOM 270 O VAL A 20 -10.234 -6.782 0.308 1.00 0.12 O ATOM 271 CB VAL A 20 -13.124 -6.275 1.544 1.00 0.14 C ATOM 272 CG1 VAL A 20 -13.988 -5.889 2.741 1.00 0.16 C ATOM 273 CG2 VAL A 20 -13.899 -6.112 0.250 1.00 0.14 C ATOM 0 H VAL A 20 -13.070 -3.764 1.303 1.00 0.10 H new ATOM 0 HA VAL A 20 -11.280 -5.664 2.429 1.00 0.12 H new ATOM 0 HB VAL A 20 -12.848 -7.325 1.647 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -14.897 -6.491 2.743 1.00 0.16 H new ATOM 0 HG12 VAL A 20 -13.433 -6.066 3.662 1.00 0.16 H new ATOM 0 HG13 VAL A 20 -14.252 -4.834 2.674 1.00 0.16 H new ATOM 0 HG21 VAL A 20 -14.809 -6.710 0.293 1.00 0.14 H new ATOM 0 HG22 VAL A 20 -14.161 -5.063 0.112 1.00 0.14 H new ATOM 0 HG23 VAL A 20 -13.285 -6.446 -0.586 1.00 0.14 H new ATOM 283 N MET A 21 -11.135 -5.010 -0.759 1.00 0.10 N ATOM 284 CA MET A 21 -10.380 -5.192 -1.986 1.00 0.11 C ATOM 285 C MET A 21 -8.948 -4.766 -1.742 1.00 0.12 C ATOM 286 O MET A 21 -8.011 -5.270 -2.363 1.00 0.16 O ATOM 287 CB MET A 21 -10.984 -4.355 -3.116 1.00 0.15 C ATOM 288 CG MET A 21 -12.296 -4.909 -3.656 1.00 0.16 C ATOM 289 SD MET A 21 -12.095 -5.782 -5.222 1.00 0.28 S ATOM 290 CE MET A 21 -11.066 -7.160 -4.722 1.00 1.66 C ATOM 0 H MET A 21 -11.783 -4.223 -0.783 1.00 0.10 H new ATOM 0 HA MET A 21 -10.415 -6.241 -2.281 1.00 0.11 H new ATOM 0 HB2 MET A 21 -11.150 -3.340 -2.755 1.00 0.15 H new ATOM 0 HB3 MET A 21 -10.264 -4.290 -3.932 1.00 0.15 H new ATOM 0 HG2 MET A 21 -12.729 -5.587 -2.920 1.00 0.16 H new ATOM 0 HG3 MET A 21 -13.003 -4.090 -3.790 1.00 0.16 H new ATOM 0 HE1 MET A 21 -11.032 -7.898 -5.523 1.00 1.66 H new ATOM 0 HE2 MET A 21 -10.057 -6.804 -4.513 1.00 1.66 H new ATOM 0 HE3 MET A 21 -11.482 -7.618 -3.824 1.00 1.66 H new ATOM 300 N VAL A 22 -8.799 -3.818 -0.821 1.00 0.11 N ATOM 301 CA VAL A 22 -7.500 -3.288 -0.471 1.00 0.14 C ATOM 302 C VAL A 22 -6.772 -4.229 0.475 1.00 0.13 C ATOM 303 O VAL A 22 -5.585 -4.504 0.297 1.00 0.17 O ATOM 304 CB VAL A 22 -7.604 -1.884 0.154 1.00 0.19 C ATOM 305 CG1 VAL A 22 -6.379 -1.562 1.002 1.00 0.22 C ATOM 306 CG2 VAL A 22 -7.774 -0.852 -0.944 1.00 0.22 C ATOM 0 H VAL A 22 -9.574 -3.403 -0.304 1.00 0.11 H new ATOM 0 HA VAL A 22 -6.928 -3.201 -1.395 1.00 0.14 H new ATOM 0 HB VAL A 22 -8.474 -1.861 0.811 1.00 0.19 H new ATOM 0 HG11 VAL A 22 -6.484 -0.564 1.429 1.00 0.22 H new ATOM 0 HG12 VAL A 22 -6.291 -2.293 1.806 1.00 0.22 H new ATOM 0 HG13 VAL A 22 -5.485 -1.598 0.379 1.00 0.22 H new ATOM 0 HG21 VAL A 22 -7.848 0.141 -0.501 1.00 0.22 H new ATOM 0 HG22 VAL A 22 -6.915 -0.888 -1.614 1.00 0.22 H new ATOM 0 HG23 VAL A 22 -8.682 -1.066 -1.507 1.00 0.22 H new ATOM 316 N GLU A 23 -7.483 -4.716 1.487 1.00 0.18 N ATOM 317 CA GLU A 23 -6.891 -5.632 2.437 1.00 0.24 C ATOM 318 C GLU A 23 -6.409 -6.869 1.703 1.00 0.25 C ATOM 319 O GLU A 23 -5.339 -7.401 1.991 1.00 0.30 O ATOM 320 CB GLU A 23 -7.886 -5.991 3.538 1.00 0.35 C ATOM 321 CG GLU A 23 -8.923 -7.017 3.124 1.00 1.22 C ATOM 322 CD GLU A 23 -9.818 -7.441 4.272 1.00 2.02 C ATOM 323 OE1 GLU A 23 -9.453 -8.399 4.986 1.00 2.29 O ATOM 324 OE2 GLU A 23 -10.883 -6.815 4.459 1.00 2.64 O ATOM 0 H GLU A 23 -8.462 -4.490 1.664 1.00 0.18 H new ATOM 0 HA GLU A 23 -6.038 -5.153 2.918 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -7.337 -6.372 4.399 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -8.397 -5.084 3.861 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -9.537 -6.604 2.323 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -8.419 -7.894 2.719 1.00 1.22 H new ATOM 331 N GLY A 24 -7.214 -7.314 0.744 1.00 0.26 N ATOM 332 CA GLY A 24 -6.840 -8.457 -0.057 1.00 0.33 C ATOM 333 C GLY A 24 -5.587 -8.154 -0.840 1.00 0.33 C ATOM 334 O GLY A 24 -4.753 -9.032 -1.059 1.00 0.43 O ATOM 0 H GLY A 24 -8.117 -6.902 0.510 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -6.677 -9.323 0.585 1.00 0.33 H new ATOM 0 HA3 GLY A 24 -7.651 -8.714 -0.739 1.00 0.33 H new ATOM 338 N HIS A 25 -5.459 -6.901 -1.278 1.00 0.27 N ATOM 339 CA HIS A 25 -4.274 -6.482 -2.005 1.00 0.35 C ATOM 340 C HIS A 25 -3.073 -6.634 -1.092 1.00 0.43 C ATOM 341 O HIS A 25 -1.992 -7.039 -1.519 1.00 0.57 O ATOM 342 CB HIS A 25 -4.391 -5.029 -2.464 1.00 0.35 C ATOM 343 CG HIS A 25 -3.292 -4.608 -3.389 1.00 0.48 C ATOM 344 ND1 HIS A 25 -3.136 -5.120 -4.661 1.00 0.64 N ATOM 345 CD2 HIS A 25 -2.283 -3.722 -3.217 1.00 0.52 C ATOM 346 CE1 HIS A 25 -2.079 -4.568 -5.229 1.00 0.74 C ATOM 347 NE2 HIS A 25 -1.545 -3.716 -4.374 1.00 0.67 N ATOM 0 H HIS A 25 -6.157 -6.170 -1.141 1.00 0.27 H new ATOM 0 HA HIS A 25 -4.163 -7.104 -2.893 1.00 0.35 H new ATOM 0 HB2 HIS A 25 -5.350 -4.889 -2.963 1.00 0.35 H new ATOM 0 HB3 HIS A 25 -4.389 -4.378 -1.590 1.00 0.35 H new ATOM 0 HD2 HIS A 25 -2.094 -3.130 -2.334 1.00 0.52 H new ATOM 0 HE1 HIS A 25 -1.714 -4.778 -6.223 1.00 0.74 H new ATOM 0 HE2 HIS A 25 -0.717 -3.145 -4.546 1.00 0.67 H new ATOM 356 N TRP A 26 -3.290 -6.309 0.181 1.00 0.38 N ATOM 357 CA TRP A 26 -2.267 -6.397 1.186 1.00 0.50 C ATOM 358 C TRP A 26 -2.046 -7.844 1.595 1.00 0.51 C ATOM 359 O TRP A 26 -1.066 -8.177 2.254 1.00 0.61 O ATOM 360 CB TRP A 26 -2.675 -5.556 2.378 1.00 0.60 C ATOM 361 CG TRP A 26 -2.181 -4.147 2.307 1.00 0.59 C ATOM 362 CD1 TRP A 26 -2.904 -3.038 1.986 1.00 0.57 C ATOM 363 CD2 TRP A 26 -0.850 -3.700 2.557 1.00 0.87 C ATOM 364 NE1 TRP A 26 -2.106 -1.922 2.038 1.00 0.80 N ATOM 365 CE2 TRP A 26 -0.836 -2.303 2.387 1.00 0.99 C ATOM 366 CE3 TRP A 26 0.329 -4.348 2.915 1.00 1.12 C ATOM 367 CZ2 TRP A 26 0.318 -1.545 2.565 1.00 1.35 C ATOM 368 CZ3 TRP A 26 1.473 -3.599 3.090 1.00 1.45 C ATOM 369 CH2 TRP A 26 1.462 -2.209 2.918 1.00 1.56 C ATOM 0 H TRP A 26 -4.189 -5.977 0.532 1.00 0.38 H new ATOM 0 HA TRP A 26 -1.326 -6.019 0.785 1.00 0.50 H new ATOM 0 HB2 TRP A 26 -3.762 -5.549 2.453 1.00 0.60 H new ATOM 0 HB3 TRP A 26 -2.296 -6.021 3.288 1.00 0.60 H new ATOM 0 HD1 TRP A 26 -3.953 -3.037 1.728 1.00 0.57 H new ATOM 0 HE1 TRP A 26 -2.408 -0.966 1.848 1.00 0.80 H new ATOM 0 HE3 TRP A 26 0.347 -5.419 3.053 1.00 1.12 H new ATOM 0 HZ2 TRP A 26 0.311 -0.474 2.430 1.00 1.35 H new ATOM 0 HZ3 TRP A 26 2.394 -4.093 3.364 1.00 1.45 H new ATOM 0 HH2 TRP A 26 2.374 -1.650 3.067 1.00 1.56 H new ATOM 380 N GLU A 27 -3.000 -8.693 1.268 1.00 0.50 N ATOM 381 CA GLU A 27 -2.862 -10.105 1.545 1.00 0.61 C ATOM 382 C GLU A 27 -1.868 -10.680 0.575 1.00 0.73 C ATOM 383 O GLU A 27 -1.010 -11.493 0.920 1.00 0.86 O ATOM 384 CB GLU A 27 -4.200 -10.817 1.379 1.00 0.64 C ATOM 385 CG GLU A 27 -5.195 -10.528 2.490 1.00 0.62 C ATOM 386 CD GLU A 27 -4.718 -11.012 3.844 1.00 0.71 C ATOM 387 OE1 GLU A 27 -5.000 -12.179 4.190 1.00 0.83 O ATOM 388 OE2 GLU A 27 -4.060 -10.227 4.559 1.00 0.70 O ATOM 0 H GLU A 27 -3.874 -8.430 0.813 1.00 0.50 H new ATOM 0 HA GLU A 27 -2.524 -10.243 2.572 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -4.640 -10.524 0.426 1.00 0.64 H new ATOM 0 HB3 GLU A 27 -4.025 -11.892 1.332 1.00 0.64 H new ATOM 0 HG2 GLU A 27 -5.379 -9.455 2.537 1.00 0.62 H new ATOM 0 HG3 GLU A 27 -6.146 -11.005 2.253 1.00 0.62 H new ATOM 395 N THR A 28 -2.013 -10.229 -0.651 1.00 0.72 N ATOM 396 CA THR A 28 -1.173 -10.658 -1.734 1.00 0.85 C ATOM 397 C THR A 28 0.243 -10.142 -1.569 1.00 0.93 C ATOM 398 O THR A 28 1.199 -10.788 -1.993 1.00 1.10 O ATOM 399 CB THR A 28 -1.723 -10.168 -3.073 1.00 0.84 C ATOM 400 OG1 THR A 28 -3.124 -10.450 -3.168 1.00 1.49 O ATOM 401 CG2 THR A 28 -0.988 -10.833 -4.207 1.00 1.30 C ATOM 0 H THR A 28 -2.724 -9.549 -0.921 1.00 0.72 H new ATOM 0 HA THR A 28 -1.161 -11.748 -1.719 1.00 0.85 H new ATOM 0 HB THR A 28 -1.577 -9.090 -3.137 1.00 0.84 H new ATOM 0 HG1 THR A 28 -3.619 -9.851 -2.571 1.00 1.49 H new ATOM 0 HG21 THR A 28 -1.387 -10.478 -5.157 1.00 1.30 H new ATOM 0 HG22 THR A 28 0.073 -10.590 -4.145 1.00 1.30 H new ATOM 0 HG23 THR A 28 -1.117 -11.913 -4.141 1.00 1.30 H new ATOM 409 N VAL A 29 0.376 -8.973 -0.953 1.00 0.82 N ATOM 410 CA VAL A 29 1.688 -8.385 -0.774 1.00 0.92 C ATOM 411 C VAL A 29 2.573 -9.262 0.076 1.00 1.02 C ATOM 412 O VAL A 29 3.762 -9.363 -0.169 1.00 1.19 O ATOM 413 CB VAL A 29 1.637 -6.964 -0.210 1.00 0.81 C ATOM 414 CG1 VAL A 29 0.825 -6.086 -1.140 1.00 0.82 C ATOM 415 CG2 VAL A 29 1.099 -6.962 1.199 1.00 0.65 C ATOM 0 H VAL A 29 -0.398 -8.425 -0.576 1.00 0.82 H new ATOM 0 HA VAL A 29 2.122 -8.313 -1.771 1.00 0.92 H new ATOM 0 HB VAL A 29 2.646 -6.555 -0.153 1.00 0.81 H new ATOM 0 HG11 VAL A 29 0.786 -5.072 -0.742 1.00 0.82 H new ATOM 0 HG12 VAL A 29 1.291 -6.071 -2.125 1.00 0.82 H new ATOM 0 HG13 VAL A 29 -0.187 -6.482 -1.223 1.00 0.82 H new ATOM 0 HG21 VAL A 29 1.073 -5.940 1.577 1.00 0.65 H new ATOM 0 HG22 VAL A 29 0.091 -7.377 1.204 1.00 0.65 H new ATOM 0 HG23 VAL A 29 1.744 -7.568 1.836 1.00 0.65 H new ATOM 425 N GLY A 30 1.995 -9.903 1.071 1.00 0.97 N ATOM 426 CA GLY A 30 2.770 -10.802 1.902 1.00 1.12 C ATOM 427 C GLY A 30 3.569 -11.793 1.065 1.00 1.36 C ATOM 428 O GLY A 30 4.405 -12.528 1.590 1.00 1.52 O ATOM 0 H GLY A 30 1.010 -9.821 1.321 1.00 0.97 H new ATOM 0 HA2 GLY A 30 3.449 -10.224 2.529 1.00 1.12 H new ATOM 0 HA3 GLY A 30 2.103 -11.345 2.571 1.00 1.12 H new ATOM 432 N MET A 31 3.301 -11.807 -0.246 1.00 1.40 N ATOM 433 CA MET A 31 3.996 -12.691 -1.169 1.00 1.65 C ATOM 434 C MET A 31 4.864 -11.900 -2.151 1.00 1.73 C ATOM 435 O MET A 31 6.066 -12.145 -2.253 1.00 1.88 O ATOM 436 CB MET A 31 2.985 -13.576 -1.908 1.00 1.76 C ATOM 437 CG MET A 31 2.586 -13.114 -3.303 1.00 1.61 C ATOM 438 SD MET A 31 3.815 -13.522 -4.561 1.00 2.26 S ATOM 439 CE MET A 31 3.052 -12.812 -6.019 1.00 3.02 C ATOM 0 H MET A 31 2.602 -11.209 -0.687 1.00 1.40 H new ATOM 0 HA MET A 31 4.665 -13.333 -0.595 1.00 1.65 H new ATOM 0 HB2 MET A 31 3.400 -14.581 -1.985 1.00 1.76 H new ATOM 0 HB3 MET A 31 2.084 -13.649 -1.300 1.00 1.76 H new ATOM 0 HG2 MET A 31 1.634 -13.571 -3.572 1.00 1.61 H new ATOM 0 HG3 MET A 31 2.430 -12.035 -3.292 1.00 1.61 H new ATOM 0 HE1 MET A 31 3.024 -13.557 -6.814 1.00 3.02 H new ATOM 0 HE2 MET A 31 2.036 -12.497 -5.781 1.00 3.02 H new ATOM 0 HE3 MET A 31 3.631 -11.950 -6.350 1.00 3.02 H new ATOM 449 N LEU A 32 4.258 -10.958 -2.875 1.00 1.67 N ATOM 450 CA LEU A 32 5.000 -10.152 -3.835 1.00 1.80 C ATOM 451 C LEU A 32 6.013 -9.298 -3.103 1.00 1.77 C ATOM 452 O LEU A 32 7.045 -8.914 -3.651 1.00 1.92 O ATOM 453 CB LEU A 32 4.059 -9.283 -4.677 1.00 1.76 C ATOM 454 CG LEU A 32 3.277 -8.226 -3.905 1.00 1.52 C ATOM 455 CD1 LEU A 32 4.079 -6.938 -3.779 1.00 1.59 C ATOM 456 CD2 LEU A 32 1.936 -7.959 -4.572 1.00 1.43 C ATOM 0 H LEU A 32 3.264 -10.738 -2.813 1.00 1.67 H new ATOM 0 HA LEU A 32 5.524 -10.819 -4.520 1.00 1.80 H new ATOM 0 HB2 LEU A 32 4.646 -8.785 -5.449 1.00 1.76 H new ATOM 0 HB3 LEU A 32 3.350 -9.935 -5.187 1.00 1.76 H new ATOM 0 HG LEU A 32 3.093 -8.608 -2.901 1.00 1.52 H new ATOM 0 HD11 LEU A 32 3.499 -6.201 -3.224 1.00 1.59 H new ATOM 0 HD12 LEU A 32 5.010 -7.140 -3.250 1.00 1.59 H new ATOM 0 HD13 LEU A 32 4.303 -6.550 -4.773 1.00 1.59 H new ATOM 0 HD21 LEU A 32 1.393 -7.202 -4.006 1.00 1.43 H new ATOM 0 HD22 LEU A 32 2.100 -7.604 -5.589 1.00 1.43 H new ATOM 0 HD23 LEU A 32 1.353 -8.880 -4.599 1.00 1.43 H new ATOM 468 N PHE A 33 5.699 -9.007 -1.851 1.00 1.58 N ATOM 469 CA PHE A 33 6.570 -8.202 -1.009 1.00 1.55 C ATOM 470 C PHE A 33 7.777 -9.025 -0.616 1.00 1.67 C ATOM 471 O PHE A 33 8.917 -8.578 -0.711 1.00 1.79 O ATOM 472 CB PHE A 33 5.830 -7.708 0.246 1.00 1.32 C ATOM 473 CG PHE A 33 6.687 -6.910 1.193 1.00 1.38 C ATOM 474 CD1 PHE A 33 7.731 -6.134 0.719 1.00 1.60 C ATOM 475 CD2 PHE A 33 6.442 -6.935 2.557 1.00 1.38 C ATOM 476 CE1 PHE A 33 8.517 -5.399 1.586 1.00 1.70 C ATOM 477 CE2 PHE A 33 7.225 -6.202 3.430 1.00 1.50 C ATOM 478 CZ PHE A 33 8.264 -5.433 2.942 1.00 1.60 C ATOM 0 H PHE A 33 4.842 -9.318 -1.393 1.00 1.58 H new ATOM 0 HA PHE A 33 6.889 -7.324 -1.571 1.00 1.55 H new ATOM 0 HB2 PHE A 33 4.982 -7.096 -0.063 1.00 1.32 H new ATOM 0 HB3 PHE A 33 5.425 -8.569 0.778 1.00 1.32 H new ATOM 0 HD1 PHE A 33 7.934 -6.103 -0.341 1.00 1.60 H new ATOM 0 HD2 PHE A 33 5.630 -7.534 2.943 1.00 1.38 H new ATOM 0 HE1 PHE A 33 9.329 -4.798 1.203 1.00 1.70 H new ATOM 0 HE2 PHE A 33 7.025 -6.231 4.491 1.00 1.50 H new ATOM 0 HZ PHE A 33 8.877 -4.859 3.621 1.00 1.60 H new ATOM 488 N ASP A 34 7.495 -10.242 -0.179 1.00 1.68 N ATOM 489 CA ASP A 34 8.521 -11.172 0.247 1.00 1.83 C ATOM 490 C ASP A 34 9.482 -11.477 -0.893 1.00 2.12 C ATOM 491 O ASP A 34 10.691 -11.579 -0.688 1.00 2.24 O ATOM 492 CB ASP A 34 7.866 -12.460 0.737 1.00 1.89 C ATOM 493 CG ASP A 34 8.664 -13.139 1.832 1.00 2.14 C ATOM 494 OD1 ASP A 34 9.595 -13.904 1.501 1.00 2.48 O ATOM 495 OD2 ASP A 34 8.359 -12.907 3.020 1.00 2.18 O ATOM 0 H ASP A 34 6.546 -10.610 -0.111 1.00 1.68 H new ATOM 0 HA ASP A 34 9.090 -10.719 1.059 1.00 1.83 H new ATOM 0 HB2 ASP A 34 6.865 -12.237 1.107 1.00 1.89 H new ATOM 0 HB3 ASP A 34 7.750 -13.146 -0.102 1.00 1.89 H new ATOM 500 N SER A 35 8.927 -11.630 -2.093 1.00 2.27 N ATOM 501 CA SER A 35 9.730 -11.916 -3.278 1.00 2.60 C ATOM 502 C SER A 35 10.915 -10.961 -3.361 1.00 2.71 C ATOM 503 O SER A 35 11.981 -11.316 -3.867 1.00 3.04 O ATOM 504 CB SER A 35 8.873 -11.801 -4.541 1.00 2.65 C ATOM 505 OG SER A 35 7.790 -12.715 -4.508 1.00 3.17 O ATOM 0 H SER A 35 7.925 -11.561 -2.270 1.00 2.27 H new ATOM 0 HA SER A 35 10.108 -12.936 -3.201 1.00 2.60 H new ATOM 0 HB2 SER A 35 8.492 -10.784 -4.634 1.00 2.65 H new ATOM 0 HB3 SER A 35 9.488 -11.993 -5.420 1.00 2.65 H new ATOM 0 HG SER A 35 7.157 -12.447 -3.810 1.00 3.17 H new ATOM 511 N LEU A 36 10.716 -9.748 -2.859 1.00 2.48 N ATOM 512 CA LEU A 36 11.763 -8.735 -2.851 1.00 2.64 C ATOM 513 C LEU A 36 11.718 -7.923 -1.562 1.00 2.36 C ATOM 514 O LEU A 36 11.881 -6.703 -1.573 1.00 2.41 O ATOM 515 CB LEU A 36 11.637 -7.815 -4.065 1.00 2.80 C ATOM 516 CG LEU A 36 10.238 -7.258 -4.324 1.00 2.42 C ATOM 517 CD1 LEU A 36 10.324 -5.881 -4.964 1.00 2.53 C ATOM 518 CD2 LEU A 36 9.445 -8.205 -5.210 1.00 2.66 C ATOM 0 H LEU A 36 9.833 -9.441 -2.450 1.00 2.48 H new ATOM 0 HA LEU A 36 12.725 -9.244 -2.904 1.00 2.64 H new ATOM 0 HB2 LEU A 36 12.325 -6.979 -3.939 1.00 2.80 H new ATOM 0 HB3 LEU A 36 11.961 -8.363 -4.950 1.00 2.80 H new ATOM 0 HG LEU A 36 9.722 -7.164 -3.369 1.00 2.42 H new ATOM 0 HD11 LEU A 36 9.319 -5.499 -5.142 1.00 2.53 H new ATOM 0 HD12 LEU A 36 10.857 -5.203 -4.298 1.00 2.53 H new ATOM 0 HD13 LEU A 36 10.858 -5.953 -5.912 1.00 2.53 H new ATOM 0 HD21 LEU A 36 8.451 -7.793 -5.385 1.00 2.66 H new ATOM 0 HD22 LEU A 36 9.959 -8.328 -6.163 1.00 2.66 H new ATOM 0 HD23 LEU A 36 9.355 -9.174 -4.718 1.00 2.66 H new ATOM 530 N GLY A 37 11.454 -8.615 -0.460 1.00 2.15 N ATOM 531 CA GLY A 37 11.427 -7.985 0.847 1.00 1.97 C ATOM 532 C GLY A 37 12.343 -8.718 1.791 1.00 2.17 C ATOM 533 O GLY A 37 12.933 -8.138 2.702 1.00 2.46 O ATOM 0 H GLY A 37 11.256 -9.615 -0.450 1.00 2.15 H new ATOM 0 HA2 GLY A 37 11.735 -6.943 0.764 1.00 1.97 H new ATOM 0 HA3 GLY A 37 10.410 -7.986 1.240 1.00 1.97 H new ATOM 621 N ILE A 43 19.696 -5.317 1.048 1.00 4.83 N ATOM 622 CA ILE A 43 19.868 -3.979 0.506 1.00 5.13 C ATOM 623 C ILE A 43 19.694 -2.935 1.599 1.00 5.47 C ATOM 624 O ILE A 43 20.518 -2.038 1.754 1.00 6.14 O ATOM 625 CB ILE A 43 18.836 -3.708 -0.603 1.00 4.73 C ATOM 626 CG1 ILE A 43 18.772 -4.891 -1.571 1.00 4.70 C ATOM 627 CG2 ILE A 43 19.175 -2.423 -1.342 1.00 5.16 C ATOM 628 CD1 ILE A 43 17.597 -4.835 -2.526 1.00 4.63 C ATOM 0 HA ILE A 43 20.875 -3.914 0.093 1.00 5.13 H new ATOM 0 HB ILE A 43 17.855 -3.588 -0.144 1.00 4.73 H new ATOM 0 HG12 ILE A 43 19.696 -4.927 -2.148 1.00 4.70 H new ATOM 0 HG13 ILE A 43 18.718 -5.816 -0.997 1.00 4.70 H new ATOM 0 HG21 ILE A 43 18.435 -2.246 -2.123 1.00 5.16 H new ATOM 0 HG22 ILE A 43 19.170 -1.588 -0.641 1.00 5.16 H new ATOM 0 HG23 ILE A 43 20.164 -2.512 -1.792 1.00 5.16 H new ATOM 0 HD11 ILE A 43 17.618 -5.706 -3.181 1.00 4.63 H new ATOM 0 HD12 ILE A 43 16.667 -4.831 -1.958 1.00 4.63 H new ATOM 0 HD13 ILE A 43 17.660 -3.928 -3.127 1.00 4.63 H new ATOM 640 N ASN A 44 18.604 -3.066 2.346 1.00 5.18 N ATOM 641 CA ASN A 44 18.295 -2.148 3.433 1.00 5.77 C ATOM 642 C ASN A 44 19.394 -2.152 4.491 1.00 6.52 C ATOM 643 O ASN A 44 19.789 -1.101 4.987 1.00 7.25 O ATOM 644 CB ASN A 44 16.955 -2.526 4.063 1.00 5.52 C ATOM 645 CG ASN A 44 15.775 -1.950 3.307 1.00 5.43 C ATOM 646 OD1 ASN A 44 15.313 -0.848 3.600 1.00 6.04 O ATOM 647 ND2 ASN A 44 15.280 -2.696 2.326 1.00 4.85 N ATOM 0 H ASN A 44 17.915 -3.806 2.216 1.00 5.18 H new ATOM 0 HA ASN A 44 18.231 -1.140 3.022 1.00 5.77 H new ATOM 0 HB2 ASN A 44 16.866 -3.612 4.096 1.00 5.52 H new ATOM 0 HB3 ASN A 44 16.929 -2.173 5.094 1.00 5.52 H new ATOM 0 HD21 ASN A 44 14.485 -2.361 1.781 1.00 4.85 H new ATOM 0 HD22 ASN A 44 15.694 -3.604 2.117 1.00 4.85 H new ATOM 654 N ARG A 45 19.869 -3.343 4.844 1.00 6.45 N ATOM 655 CA ARG A 45 20.923 -3.490 5.837 1.00 7.27 C ATOM 656 C ARG A 45 22.216 -2.840 5.358 1.00 7.88 C ATOM 657 O ARG A 45 22.836 -2.065 6.088 1.00 8.68 O ATOM 658 CB ARG A 45 21.147 -4.971 6.137 1.00 7.14 C ATOM 659 CG ARG A 45 22.361 -5.250 7.001 1.00 7.36 C ATOM 660 CD ARG A 45 23.491 -5.813 6.166 1.00 7.91 C ATOM 661 NE ARG A 45 24.625 -4.897 6.085 1.00 8.42 N ATOM 662 CZ ARG A 45 25.893 -5.296 6.033 1.00 9.23 C ATOM 663 NH1 ARG A 45 26.185 -6.590 6.055 1.00 9.60 N ATOM 664 NH2 ARG A 45 26.869 -4.403 5.960 1.00 9.82 N ATOM 0 H ARG A 45 19.537 -4.224 4.453 1.00 6.45 H new ATOM 0 HA ARG A 45 20.613 -2.985 6.752 1.00 7.27 H new ATOM 0 HB2 ARG A 45 20.262 -5.368 6.634 1.00 7.14 H new ATOM 0 HB3 ARG A 45 21.253 -5.510 5.195 1.00 7.14 H new ATOM 0 HG2 ARG A 45 22.685 -4.331 7.489 1.00 7.36 H new ATOM 0 HG3 ARG A 45 22.098 -5.955 7.790 1.00 7.36 H new ATOM 0 HD2 ARG A 45 23.820 -6.760 6.594 1.00 7.91 H new ATOM 0 HD3 ARG A 45 23.127 -6.027 5.161 1.00 7.91 H new ATOM 0 HE ARG A 45 24.434 -3.895 6.067 1.00 8.42 H new ATOM 0 HH11 ARG A 45 25.437 -7.281 6.112 1.00 9.60 H new ATOM 0 HH12 ARG A 45 27.158 -6.894 6.015 1.00 9.60 H new ATOM 0 HH21 ARG A 45 26.649 -3.407 5.944 1.00 9.82 H new ATOM 0 HH22 ARG A 45 27.840 -4.711 5.920 1.00 9.82 H new ATOM 678 N ASN A 46 22.619 -3.156 4.130 1.00 7.60 N ATOM 679 CA ASN A 46 23.833 -2.586 3.566 1.00 8.22 C ATOM 680 C ASN A 46 23.672 -1.081 3.458 1.00 8.45 C ATOM 681 O ASN A 46 24.616 -0.319 3.667 1.00 9.20 O ATOM 682 CB ASN A 46 24.117 -3.192 2.189 1.00 7.95 C ATOM 683 CG ASN A 46 24.445 -4.671 2.265 1.00 8.02 C ATOM 684 OD1 ASN A 46 25.075 -5.130 3.218 1.00 8.72 O ATOM 685 ND2 ASN A 46 24.012 -5.429 1.263 1.00 7.37 N ATOM 0 H ASN A 46 22.125 -3.800 3.512 1.00 7.60 H new ATOM 0 HA ASN A 46 24.677 -2.814 4.217 1.00 8.22 H new ATOM 0 HB2 ASN A 46 23.249 -3.048 1.545 1.00 7.95 H new ATOM 0 HB3 ASN A 46 24.949 -2.661 1.726 1.00 7.95 H new ATOM 0 HD21 ASN A 46 24.198 -6.432 1.265 1.00 7.37 H new ATOM 0 HD22 ASN A 46 23.493 -5.008 0.492 1.00 7.37 H new ATOM 692 N ALA A 47 22.456 -0.667 3.127 1.00 7.85 N ATOM 693 CA ALA A 47 22.131 0.745 3.014 1.00 8.12 C ATOM 694 C ALA A 47 22.231 1.415 4.380 1.00 8.87 C ATOM 695 O ALA A 47 22.766 2.514 4.512 1.00 9.50 O ATOM 696 CB ALA A 47 20.733 0.918 2.436 1.00 7.44 C ATOM 0 H ALA A 47 21.676 -1.294 2.931 1.00 7.85 H new ATOM 0 HA ALA A 47 22.844 1.220 2.340 1.00 8.12 H new ATOM 0 HB1 ALA A 47 20.501 1.980 2.356 1.00 7.44 H new ATOM 0 HB2 ALA A 47 20.689 0.462 1.447 1.00 7.44 H new ATOM 0 HB3 ALA A 47 20.007 0.436 3.090 1.00 7.44 H new ATOM 702 N TYR A 48 21.716 0.724 5.393 1.00 8.85 N ATOM 703 CA TYR A 48 21.729 1.218 6.765 1.00 9.62 C ATOM 704 C TYR A 48 23.151 1.283 7.307 1.00 10.45 C ATOM 705 O TYR A 48 23.422 1.973 8.290 1.00 11.25 O ATOM 706 CB TYR A 48 20.880 0.308 7.654 1.00 9.38 C ATOM 707 CG TYR A 48 19.743 1.025 8.348 1.00 9.74 C ATOM 708 CD1 TYR A 48 18.586 1.366 7.658 1.00 9.60 C ATOM 709 CD2 TYR A 48 19.828 1.359 9.694 1.00 10.35 C ATOM 710 CE1 TYR A 48 17.547 2.022 8.292 1.00 10.10 C ATOM 711 CE2 TYR A 48 18.793 2.014 10.333 1.00 10.80 C ATOM 712 CZ TYR A 48 17.655 2.343 9.628 1.00 10.68 C ATOM 713 OH TYR A 48 16.622 2.995 10.262 1.00 11.26 O ATOM 0 H TYR A 48 21.279 -0.192 5.286 1.00 8.85 H new ATOM 0 HA TYR A 48 21.311 2.225 6.769 1.00 9.62 H new ATOM 0 HB2 TYR A 48 20.472 -0.500 7.047 1.00 9.38 H new ATOM 0 HB3 TYR A 48 21.521 -0.151 8.406 1.00 9.38 H new ATOM 0 HD1 TYR A 48 18.497 1.115 6.611 1.00 9.60 H new ATOM 0 HD2 TYR A 48 20.718 1.102 10.250 1.00 10.35 H new ATOM 0 HE1 TYR A 48 16.654 2.282 7.742 1.00 10.10 H new ATOM 0 HE2 TYR A 48 18.875 2.267 11.380 1.00 10.80 H new ATOM 0 HH TYR A 48 16.858 3.146 11.201 1.00 11.26 H new ATOM 723 N GLY A 49 24.053 0.552 6.659 1.00 10.32 N ATOM 724 CA GLY A 49 25.445 0.533 7.079 1.00 11.16 C ATOM 725 C GLY A 49 26.101 1.905 7.047 1.00 11.87 C ATOM 726 O GLY A 49 27.288 2.035 7.350 1.00 12.64 O ATOM 0 H GLY A 49 23.845 -0.030 5.848 1.00 10.32 H new ATOM 0 HA2 GLY A 49 25.507 0.132 8.091 1.00 11.16 H new ATOM 0 HA3 GLY A 49 26.003 -0.144 6.433 1.00 11.16 H new ATOM 730 N SER A 50 25.333 2.930 6.684 1.00 11.66 N ATOM 731 CA SER A 50 25.849 4.293 6.621 1.00 12.32 C ATOM 732 C SER A 50 24.707 5.299 6.517 1.00 12.14 C ATOM 733 O SER A 50 24.793 6.408 7.045 1.00 12.80 O ATOM 734 CB SER A 50 26.795 4.452 5.430 1.00 12.35 C ATOM 735 OG SER A 50 27.299 5.773 5.353 1.00 12.96 O ATOM 0 H SER A 50 24.349 2.841 6.429 1.00 11.66 H new ATOM 0 HA SER A 50 26.402 4.488 7.540 1.00 12.32 H new ATOM 0 HB2 SER A 50 27.622 3.748 5.522 1.00 12.35 H new ATOM 0 HB3 SER A 50 26.269 4.206 4.508 1.00 12.35 H new ATOM 0 HG SER A 50 27.902 5.849 4.584 1.00 12.96 H new ATOM 741 N MET A 51 23.639 4.904 5.831 1.00 11.31 N ATOM 742 CA MET A 51 22.475 5.768 5.659 1.00 11.18 C ATOM 743 C MET A 51 21.671 5.869 6.951 1.00 11.47 C ATOM 744 O MET A 51 20.920 6.825 7.153 1.00 11.79 O ATOM 745 CB MET A 51 21.583 5.243 4.533 1.00 10.23 C ATOM 746 CG MET A 51 22.218 5.343 3.155 1.00 10.00 C ATOM 747 SD MET A 51 22.660 7.034 2.716 1.00 10.24 S ATOM 748 CE MET A 51 23.302 6.798 1.061 1.00 10.49 C ATOM 0 H MET A 51 23.555 3.991 5.385 1.00 11.31 H new ATOM 0 HA MET A 51 22.834 6.763 5.397 1.00 11.18 H new ATOM 0 HB2 MET A 51 21.334 4.201 4.734 1.00 10.23 H new ATOM 0 HB3 MET A 51 20.646 5.800 4.533 1.00 10.23 H new ATOM 0 HG2 MET A 51 23.111 4.719 3.124 1.00 10.00 H new ATOM 0 HG3 MET A 51 21.527 4.947 2.411 1.00 10.00 H new ATOM 0 HE1 MET A 51 23.618 7.758 0.653 1.00 10.49 H new ATOM 0 HE2 MET A 51 24.155 6.120 1.095 1.00 10.49 H new ATOM 0 HE3 MET A 51 22.525 6.372 0.426 1.00 10.49 H new ATOM 758 N GLY A 52 21.832 4.879 7.824 1.00 11.45 N ATOM 759 CA GLY A 52 21.110 4.875 9.083 1.00 11.79 C ATOM 760 C GLY A 52 22.020 4.648 10.275 1.00 12.77 C ATOM 761 O GLY A 52 21.556 4.296 11.359 1.00 12.99 O ATOM 0 H GLY A 52 22.450 4.080 7.682 1.00 11.45 H new ATOM 0 HA2 GLY A 52 20.590 5.826 9.203 1.00 11.79 H new ATOM 0 HA3 GLY A 52 20.348 4.096 9.058 1.00 11.79 H new