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 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 151:sc= -0.169 (180deg=-1.5!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.33) 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 -158:sc= -0.164 (180deg=-0.703) USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 6 -29.124 7.392 -0.547 1.00 0.51 N ATOM 53 CA VAL A 6 -28.579 6.072 -0.799 1.00 0.33 C ATOM 54 C VAL A 6 -27.146 6.195 -1.303 1.00 0.26 C ATOM 55 O VAL A 6 -26.427 5.211 -1.460 1.00 0.27 O ATOM 56 CB VAL A 6 -29.480 5.282 -1.747 1.00 0.44 C ATOM 57 CG1 VAL A 6 -28.804 4.976 -3.078 1.00 0.98 C ATOM 58 CG2 VAL A 6 -29.947 4.017 -1.052 1.00 1.25 C ATOM 0 HA VAL A 6 -28.549 5.505 0.131 1.00 0.33 H new ATOM 0 HB VAL A 6 -30.345 5.899 -1.992 1.00 0.44 H new ATOM 0 HG11 VAL A 6 -29.488 4.413 -3.713 1.00 0.98 H new ATOM 0 HG12 VAL A 6 -28.535 5.909 -3.572 1.00 0.98 H new ATOM 0 HG13 VAL A 6 -27.904 4.386 -2.902 1.00 0.98 H new ATOM 0 HG21 VAL A 6 -30.591 3.449 -1.724 1.00 1.25 H new ATOM 0 HG22 VAL A 6 -29.083 3.411 -0.779 1.00 1.25 H new ATOM 0 HG23 VAL A 6 -30.504 4.280 -0.153 1.00 1.25 H new ATOM 68 N PHE A 7 -26.751 7.439 -1.526 1.00 0.25 N ATOM 69 CA PHE A 7 -25.409 7.775 -1.980 1.00 0.22 C ATOM 70 C PHE A 7 -24.368 7.375 -0.937 1.00 0.17 C ATOM 71 O PHE A 7 -23.329 6.808 -1.273 1.00 0.19 O ATOM 72 CB PHE A 7 -25.335 9.276 -2.249 1.00 0.28 C ATOM 73 CG PHE A 7 -24.047 9.722 -2.874 1.00 0.66 C ATOM 74 CD1 PHE A 7 -22.928 9.920 -2.094 1.00 0.65 C ATOM 75 CD2 PHE A 7 -23.960 9.946 -4.239 1.00 1.15 C ATOM 76 CE1 PHE A 7 -21.736 10.336 -2.657 1.00 1.10 C ATOM 77 CE2 PHE A 7 -22.773 10.360 -4.811 1.00 1.61 C ATOM 78 CZ PHE A 7 -21.658 10.556 -4.019 1.00 1.59 C ATOM 0 H PHE A 7 -27.356 8.250 -1.396 1.00 0.25 H new ATOM 0 HA PHE A 7 -25.195 7.226 -2.897 1.00 0.22 H new ATOM 0 HB2 PHE A 7 -26.161 9.559 -2.902 1.00 0.28 H new ATOM 0 HB3 PHE A 7 -25.475 9.810 -1.309 1.00 0.28 H new ATOM 0 HD1 PHE A 7 -22.983 9.748 -1.029 1.00 0.65 H new ATOM 0 HD2 PHE A 7 -24.829 9.795 -4.862 1.00 1.15 H new ATOM 0 HE1 PHE A 7 -20.867 10.489 -2.034 1.00 1.10 H new ATOM 0 HE2 PHE A 7 -22.716 10.530 -5.876 1.00 1.61 H new ATOM 0 HZ PHE A 7 -20.728 10.880 -4.463 1.00 1.59 H new ATOM 88 N THR A 8 -24.641 7.682 0.331 1.00 0.16 N ATOM 89 CA THR A 8 -23.719 7.334 1.405 1.00 0.16 C ATOM 90 C THR A 8 -23.541 5.828 1.465 1.00 0.14 C ATOM 91 O THR A 8 -22.498 5.334 1.877 1.00 0.17 O ATOM 92 CB THR A 8 -24.213 7.828 2.772 1.00 0.24 C ATOM 93 OG1 THR A 8 -24.608 9.204 2.688 1.00 0.38 O ATOM 94 CG2 THR A 8 -23.127 7.669 3.826 1.00 0.30 C ATOM 0 H THR A 8 -25.486 8.166 0.635 1.00 0.16 H new ATOM 0 HA THR A 8 -22.770 7.824 1.186 1.00 0.16 H new ATOM 0 HB THR A 8 -25.073 7.225 3.062 1.00 0.24 H new ATOM 0 HG1 THR A 8 -24.923 9.508 3.565 1.00 0.38 H new ATOM 0 HG21 THR A 8 -23.498 8.025 4.787 1.00 0.30 H new ATOM 0 HG22 THR A 8 -22.853 6.617 3.910 1.00 0.30 H new ATOM 0 HG23 THR A 8 -22.252 8.250 3.537 1.00 0.30 H new ATOM 102 N ASP A 9 -24.590 5.105 1.088 1.00 0.16 N ATOM 103 CA ASP A 9 -24.544 3.655 1.053 1.00 0.20 C ATOM 104 C ASP A 9 -23.591 3.235 -0.023 1.00 0.18 C ATOM 105 O ASP A 9 -22.762 2.358 0.157 1.00 0.22 O ATOM 106 CB ASP A 9 -25.917 3.081 0.772 1.00 0.29 C ATOM 107 CG ASP A 9 -25.957 2.187 -0.455 1.00 1.38 C ATOM 108 OD1 ASP A 9 -25.596 0.997 -0.333 1.00 1.56 O ATOM 109 OD2 ASP A 9 -26.347 2.674 -1.536 1.00 2.18 O ATOM 0 H ASP A 9 -25.484 5.505 0.802 1.00 0.16 H new ATOM 0 HA ASP A 9 -24.212 3.281 2.021 1.00 0.20 H new ATOM 0 HB2 ASP A 9 -26.249 2.510 1.639 1.00 0.29 H new ATOM 0 HB3 ASP A 9 -26.625 3.899 0.639 1.00 0.29 H new ATOM 114 N ILE A 10 -23.758 3.864 -1.160 1.00 0.17 N ATOM 115 CA ILE A 10 -22.900 3.636 -2.290 1.00 0.19 C ATOM 116 C ILE A 10 -21.475 3.878 -1.853 1.00 0.14 C ATOM 117 O ILE A 10 -20.524 3.277 -2.354 1.00 0.21 O ATOM 118 CB ILE A 10 -23.282 4.611 -3.407 1.00 0.23 C ATOM 119 CG1 ILE A 10 -24.643 4.220 -3.961 1.00 0.28 C ATOM 120 CG2 ILE A 10 -22.220 4.659 -4.495 1.00 0.29 C ATOM 121 CD1 ILE A 10 -25.127 5.105 -5.084 1.00 0.33 C ATOM 0 H ILE A 10 -24.495 4.549 -1.326 1.00 0.17 H new ATOM 0 HA ILE A 10 -23.004 2.616 -2.660 1.00 0.19 H new ATOM 0 HB ILE A 10 -23.343 5.619 -2.998 1.00 0.23 H new ATOM 0 HG12 ILE A 10 -24.597 3.191 -4.318 1.00 0.28 H new ATOM 0 HG13 ILE A 10 -25.374 4.245 -3.152 1.00 0.28 H new ATOM 0 HG21 ILE A 10 -22.525 5.361 -5.271 1.00 0.29 H new ATOM 0 HG22 ILE A 10 -21.273 4.983 -4.065 1.00 0.29 H new ATOM 0 HG23 ILE A 10 -22.100 3.667 -4.930 1.00 0.29 H new ATOM 0 HD11 ILE A 10 -26.104 4.760 -5.424 1.00 0.33 H new ATOM 0 HD12 ILE A 10 -25.208 6.132 -4.729 1.00 0.33 H new ATOM 0 HD13 ILE A 10 -24.419 5.062 -5.912 1.00 0.33 H new ATOM 133 N LEU A 11 -21.362 4.780 -0.893 1.00 0.08 N ATOM 134 CA LEU A 11 -20.081 5.151 -0.320 1.00 0.12 C ATOM 135 C LEU A 11 -19.621 4.113 0.686 1.00 0.12 C ATOM 136 O LEU A 11 -18.449 3.746 0.743 1.00 0.16 O ATOM 137 CB LEU A 11 -20.181 6.514 0.354 1.00 0.15 C ATOM 138 CG LEU A 11 -20.127 7.718 -0.588 1.00 0.93 C ATOM 139 CD1 LEU A 11 -20.320 9.009 0.191 1.00 1.36 C ATOM 140 CD2 LEU A 11 -18.808 7.745 -1.347 1.00 1.40 C ATOM 0 H LEU A 11 -22.157 5.276 -0.489 1.00 0.08 H new ATOM 0 HA LEU A 11 -19.349 5.203 -1.126 1.00 0.12 H new ATOM 0 HB2 LEU A 11 -21.114 6.555 0.915 1.00 0.15 H new ATOM 0 HB3 LEU A 11 -19.370 6.603 1.077 1.00 0.15 H new ATOM 0 HG LEU A 11 -20.937 7.626 -1.312 1.00 0.93 H new ATOM 0 HD11 LEU A 11 -20.279 9.856 -0.493 1.00 1.36 H new ATOM 0 HD12 LEU A 11 -21.289 8.992 0.690 1.00 1.36 H new ATOM 0 HD13 LEU A 11 -19.530 9.106 0.936 1.00 1.36 H new ATOM 0 HD21 LEU A 11 -18.788 8.608 -2.012 1.00 1.40 H new ATOM 0 HD22 LEU A 11 -17.982 7.813 -0.639 1.00 1.40 H new ATOM 0 HD23 LEU A 11 -18.708 6.832 -1.934 1.00 1.40 H new ATOM 152 N ALA A 12 -20.572 3.663 1.487 1.00 0.11 N ATOM 153 CA ALA A 12 -20.312 2.680 2.530 1.00 0.14 C ATOM 154 C ALA A 12 -19.953 1.346 1.914 1.00 0.12 C ATOM 155 O ALA A 12 -18.967 0.709 2.286 1.00 0.14 O ATOM 156 CB ALA A 12 -21.527 2.547 3.435 1.00 0.17 C ATOM 0 H ALA A 12 -21.544 3.967 1.435 1.00 0.11 H new ATOM 0 HA ALA A 12 -19.468 3.016 3.132 1.00 0.14 H new ATOM 0 HB1 ALA A 12 -21.323 1.810 4.212 1.00 0.17 H new ATOM 0 HB2 ALA A 12 -21.744 3.510 3.897 1.00 0.17 H new ATOM 0 HB3 ALA A 12 -22.386 2.225 2.846 1.00 0.17 H new ATOM 162 N ALA A 13 -20.778 0.936 0.969 1.00 0.16 N ATOM 163 CA ALA A 13 -20.586 -0.305 0.260 1.00 0.18 C ATOM 164 C ALA A 13 -19.246 -0.293 -0.456 1.00 0.14 C ATOM 165 O ALA A 13 -18.399 -1.127 -0.175 1.00 0.14 O ATOM 166 CB ALA A 13 -21.735 -0.524 -0.715 1.00 0.24 C ATOM 0 H ALA A 13 -21.602 1.460 0.674 1.00 0.16 H new ATOM 0 HA ALA A 13 -20.579 -1.133 0.969 1.00 0.18 H new ATOM 0 HB1 ALA A 13 -21.586 -1.463 -1.248 1.00 0.24 H new ATOM 0 HB2 ALA A 13 -22.676 -0.564 -0.166 1.00 0.24 H new ATOM 0 HB3 ALA A 13 -21.767 0.298 -1.430 1.00 0.24 H new ATOM 172 N ALA A 14 -19.041 0.672 -1.357 1.00 0.15 N ATOM 173 CA ALA A 14 -17.777 0.763 -2.087 1.00 0.17 C ATOM 174 C ALA A 14 -16.625 0.903 -1.133 1.00 0.17 C ATOM 175 O ALA A 14 -15.595 0.271 -1.295 1.00 0.21 O ATOM 176 CB ALA A 14 -17.736 1.948 -3.025 1.00 0.21 C ATOM 0 H ALA A 14 -19.724 1.391 -1.595 1.00 0.15 H new ATOM 0 HA ALA A 14 -17.698 -0.157 -2.667 1.00 0.17 H new ATOM 0 HB1 ALA A 14 -16.777 1.970 -3.542 1.00 0.21 H new ATOM 0 HB2 ALA A 14 -18.540 1.862 -3.756 1.00 0.21 H new ATOM 0 HB3 ALA A 14 -17.861 2.868 -2.454 1.00 0.21 H new ATOM 182 N GLY A 15 -16.799 1.756 -0.142 1.00 0.16 N ATOM 183 CA GLY A 15 -15.747 1.968 0.810 1.00 0.17 C ATOM 184 C GLY A 15 -15.270 0.659 1.361 1.00 0.16 C ATOM 185 O GLY A 15 -14.084 0.367 1.335 1.00 0.17 O ATOM 0 H GLY A 15 -17.646 2.301 0.017 1.00 0.16 H new ATOM 0 HA2 GLY A 15 -14.919 2.494 0.335 1.00 0.17 H new ATOM 0 HA3 GLY A 15 -16.104 2.603 1.621 1.00 0.17 H new ATOM 189 N ARG A 16 -16.219 -0.130 1.840 1.00 0.19 N ATOM 190 CA ARG A 16 -15.937 -1.437 2.394 1.00 0.21 C ATOM 191 C ARG A 16 -15.556 -2.431 1.308 1.00 0.18 C ATOM 192 O ARG A 16 -14.734 -3.308 1.534 1.00 0.18 O ATOM 193 CB ARG A 16 -17.148 -1.939 3.152 1.00 0.31 C ATOM 194 CG ARG A 16 -16.864 -2.274 4.596 1.00 1.05 C ATOM 195 CD ARG A 16 -18.162 -2.463 5.331 1.00 1.55 C ATOM 196 NE ARG A 16 -18.085 -2.013 6.719 1.00 2.69 N ATOM 197 CZ ARG A 16 -19.146 -1.862 7.505 1.00 3.47 C ATOM 198 NH1 ARG A 16 -20.361 -2.134 7.047 1.00 3.40 N ATOM 199 NH2 ARG A 16 -18.992 -1.440 8.753 1.00 4.53 N ATOM 0 H ARG A 16 -17.207 0.122 1.854 1.00 0.19 H new ATOM 0 HA ARG A 16 -15.090 -1.344 3.073 1.00 0.21 H new ATOM 0 HB2 ARG A 16 -17.931 -1.182 3.111 1.00 0.31 H new ATOM 0 HB3 ARG A 16 -17.536 -2.826 2.652 1.00 0.31 H new ATOM 0 HG2 ARG A 16 -16.263 -3.181 4.659 1.00 1.05 H new ATOM 0 HG3 ARG A 16 -16.285 -1.475 5.059 1.00 1.05 H new ATOM 0 HD2 ARG A 16 -18.951 -1.914 4.817 1.00 1.55 H new ATOM 0 HD3 ARG A 16 -18.440 -3.517 5.308 1.00 1.55 H new ATOM 0 HE ARG A 16 -17.165 -1.803 7.107 1.00 2.69 H new ATOM 0 HH11 ARG A 16 -20.483 -2.460 6.088 1.00 3.40 H new ATOM 0 HH12 ARG A 16 -21.173 -2.017 7.653 1.00 3.40 H new ATOM 0 HH21 ARG A 16 -18.059 -1.231 9.109 1.00 4.53 H new ATOM 0 HH22 ARG A 16 -19.806 -1.324 9.356 1.00 4.53 H new ATOM 213 N ILE A 17 -16.156 -2.298 0.127 1.00 0.17 N ATOM 214 CA ILE A 17 -15.851 -3.205 -0.966 1.00 0.18 C ATOM 215 C ILE A 17 -14.409 -3.002 -1.318 1.00 0.15 C ATOM 216 O ILE A 17 -13.568 -3.878 -1.178 1.00 0.15 O ATOM 217 CB ILE A 17 -16.707 -2.917 -2.219 1.00 0.21 C ATOM 218 CG1 ILE A 17 -18.156 -3.352 -1.981 1.00 0.23 C ATOM 219 CG2 ILE A 17 -16.103 -3.597 -3.440 1.00 0.23 C ATOM 220 CD1 ILE A 17 -18.902 -3.792 -3.225 1.00 0.28 C ATOM 0 H ILE A 17 -16.846 -1.580 -0.092 1.00 0.17 H new ATOM 0 HA ILE A 17 -16.065 -4.226 -0.649 1.00 0.18 H new ATOM 0 HB ILE A 17 -16.713 -1.844 -2.412 1.00 0.21 H new ATOM 0 HG12 ILE A 17 -18.161 -4.172 -1.263 1.00 0.23 H new ATOM 0 HG13 ILE A 17 -18.698 -2.524 -1.523 1.00 0.23 H new ATOM 0 HG21 ILE A 17 -16.717 -3.385 -4.315 1.00 0.23 H new ATOM 0 HG22 ILE A 17 -15.094 -3.220 -3.605 1.00 0.23 H new ATOM 0 HG23 ILE A 17 -16.065 -4.674 -3.275 1.00 0.23 H new ATOM 0 HD11 ILE A 17 -19.918 -4.081 -2.957 1.00 0.28 H new ATOM 0 HD12 ILE A 17 -18.935 -2.969 -3.939 1.00 0.28 H new ATOM 0 HD13 ILE A 17 -18.390 -4.642 -3.675 1.00 0.28 H new ATOM 232 N PHE A 18 -14.170 -1.796 -1.750 1.00 0.15 N ATOM 233 CA PHE A 18 -12.865 -1.332 -2.125 1.00 0.15 C ATOM 234 C PHE A 18 -11.869 -1.615 -1.012 1.00 0.12 C ATOM 235 O PHE A 18 -10.746 -2.034 -1.266 1.00 0.12 O ATOM 236 CB PHE A 18 -12.966 0.162 -2.370 1.00 0.16 C ATOM 237 CG PHE A 18 -11.671 0.827 -2.681 1.00 0.19 C ATOM 238 CD1 PHE A 18 -11.181 0.916 -3.972 1.00 0.26 C ATOM 239 CD2 PHE A 18 -10.957 1.376 -1.654 1.00 0.19 C ATOM 240 CE1 PHE A 18 -9.978 1.550 -4.222 1.00 0.30 C ATOM 241 CE2 PHE A 18 -9.755 2.016 -1.885 1.00 0.24 C ATOM 242 CZ PHE A 18 -9.262 2.103 -3.174 1.00 0.28 C ATOM 0 H PHE A 18 -14.898 -1.089 -1.854 1.00 0.15 H new ATOM 0 HA PHE A 18 -12.519 -1.845 -3.023 1.00 0.15 H new ATOM 0 HB2 PHE A 18 -13.656 0.336 -3.195 1.00 0.16 H new ATOM 0 HB3 PHE A 18 -13.399 0.633 -1.488 1.00 0.16 H new ATOM 0 HD1 PHE A 18 -11.742 0.488 -4.790 1.00 0.26 H new ATOM 0 HD2 PHE A 18 -11.338 1.309 -0.646 1.00 0.19 H new ATOM 0 HE1 PHE A 18 -9.598 1.614 -5.231 1.00 0.30 H new ATOM 0 HE2 PHE A 18 -9.203 2.446 -1.063 1.00 0.24 H new ATOM 0 HZ PHE A 18 -8.322 2.600 -3.362 1.00 0.28 H new ATOM 252 N GLU A 19 -12.297 -1.375 0.222 1.00 0.11 N ATOM 253 CA GLU A 19 -11.438 -1.599 1.380 1.00 0.11 C ATOM 254 C GLU A 19 -11.062 -3.058 1.507 1.00 0.10 C ATOM 255 O GLU A 19 -9.885 -3.399 1.546 1.00 0.12 O ATOM 256 CB GLU A 19 -12.106 -1.134 2.669 1.00 0.14 C ATOM 257 CG GLU A 19 -11.406 0.043 3.324 1.00 0.25 C ATOM 258 CD GLU A 19 -9.993 -0.289 3.762 1.00 1.27 C ATOM 259 OE1 GLU A 19 -9.062 -0.112 2.949 1.00 2.30 O ATOM 260 OE2 GLU A 19 -9.816 -0.722 4.921 1.00 1.38 O ATOM 0 H GLU A 19 -13.229 -1.027 0.447 1.00 0.11 H new ATOM 0 HA GLU A 19 -10.534 -1.011 1.222 1.00 0.11 H new ATOM 0 HB2 GLU A 19 -13.139 -0.859 2.455 1.00 0.14 H new ATOM 0 HB3 GLU A 19 -12.137 -1.966 3.373 1.00 0.14 H new ATOM 0 HG2 GLU A 19 -11.379 0.879 2.626 1.00 0.25 H new ATOM 0 HG3 GLU A 19 -11.983 0.369 4.189 1.00 0.25 H new ATOM 267 N VAL A 20 -12.069 -3.918 1.580 1.00 0.10 N ATOM 268 CA VAL A 20 -11.819 -5.345 1.699 1.00 0.12 C ATOM 269 C VAL A 20 -11.040 -5.789 0.471 1.00 0.10 C ATOM 270 O VAL A 20 -10.287 -6.761 0.499 1.00 0.12 O ATOM 271 CB VAL A 20 -13.126 -6.164 1.845 1.00 0.14 C ATOM 272 CG1 VAL A 20 -13.955 -5.666 3.030 1.00 0.16 C ATOM 273 CG2 VAL A 20 -13.941 -6.117 0.565 1.00 0.14 C ATOM 0 H VAL A 20 -13.054 -3.656 1.559 1.00 0.10 H new ATOM 0 HA VAL A 20 -11.244 -5.529 2.607 1.00 0.12 H new ATOM 0 HB VAL A 20 -12.850 -7.201 2.036 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -14.867 -6.258 3.110 1.00 0.16 H new ATOM 0 HG12 VAL A 20 -13.375 -5.767 3.948 1.00 0.16 H new ATOM 0 HG13 VAL A 20 -14.214 -4.618 2.878 1.00 0.16 H new ATOM 0 HG21 VAL A 20 -14.853 -6.699 0.693 1.00 0.14 H new ATOM 0 HG22 VAL A 20 -14.200 -5.083 0.336 1.00 0.14 H new ATOM 0 HG23 VAL A 20 -13.356 -6.535 -0.254 1.00 0.14 H new ATOM 283 N MET A 21 -11.250 -5.043 -0.611 1.00 0.10 N ATOM 284 CA MET A 21 -10.566 -5.270 -1.868 1.00 0.11 C ATOM 285 C MET A 21 -9.129 -4.810 -1.725 1.00 0.12 C ATOM 286 O MET A 21 -8.213 -5.354 -2.342 1.00 0.16 O ATOM 287 CB MET A 21 -11.255 -4.485 -2.986 1.00 0.15 C ATOM 288 CG MET A 21 -12.575 -5.096 -3.439 1.00 0.16 C ATOM 289 SD MET A 21 -12.384 -6.200 -4.852 1.00 0.28 S ATOM 290 CE MET A 21 -14.082 -6.705 -5.117 1.00 1.66 C ATOM 0 H MET A 21 -11.905 -4.261 -0.634 1.00 0.10 H new ATOM 0 HA MET A 21 -10.594 -6.330 -2.120 1.00 0.11 H new ATOM 0 HB2 MET A 21 -11.435 -3.466 -2.645 1.00 0.15 H new ATOM 0 HB3 MET A 21 -10.582 -4.421 -3.841 1.00 0.15 H new ATOM 0 HG2 MET A 21 -13.019 -5.647 -2.610 1.00 0.16 H new ATOM 0 HG3 MET A 21 -13.270 -4.297 -3.699 1.00 0.16 H new ATOM 0 HE1 MET A 21 -14.130 -7.393 -5.961 1.00 1.66 H new ATOM 0 HE2 MET A 21 -14.458 -7.202 -4.223 1.00 1.66 H new ATOM 0 HE3 MET A 21 -14.694 -5.828 -5.328 1.00 1.66 H new ATOM 300 N VAL A 22 -8.955 -3.786 -0.893 1.00 0.11 N ATOM 301 CA VAL A 22 -7.652 -3.207 -0.645 1.00 0.14 C ATOM 302 C VAL A 22 -6.818 -4.103 0.262 1.00 0.13 C ATOM 303 O VAL A 22 -5.624 -4.286 0.035 1.00 0.17 O ATOM 304 CB VAL A 22 -7.767 -1.793 -0.039 1.00 0.19 C ATOM 305 CG1 VAL A 22 -6.496 -1.404 0.706 1.00 0.22 C ATOM 306 CG2 VAL A 22 -8.064 -0.790 -1.139 1.00 0.22 C ATOM 0 H VAL A 22 -9.714 -3.341 -0.377 1.00 0.11 H new ATOM 0 HA VAL A 22 -7.148 -3.123 -1.608 1.00 0.14 H new ATOM 0 HB VAL A 22 -8.585 -1.792 0.682 1.00 0.19 H new ATOM 0 HG11 VAL A 22 -6.610 -0.402 1.121 1.00 0.22 H new ATOM 0 HG12 VAL A 22 -6.316 -2.113 1.514 1.00 0.22 H new ATOM 0 HG13 VAL A 22 -5.652 -1.418 0.017 1.00 0.22 H new ATOM 0 HG21 VAL A 22 -8.145 0.208 -0.709 1.00 0.22 H new ATOM 0 HG22 VAL A 22 -7.258 -0.805 -1.872 1.00 0.22 H new ATOM 0 HG23 VAL A 22 -9.003 -1.052 -1.627 1.00 0.22 H new ATOM 316 N GLU A 23 -7.449 -4.654 1.297 1.00 0.18 N ATOM 317 CA GLU A 23 -6.756 -5.536 2.216 1.00 0.24 C ATOM 318 C GLU A 23 -6.195 -6.716 1.456 1.00 0.25 C ATOM 319 O GLU A 23 -5.036 -7.094 1.632 1.00 0.30 O ATOM 320 CB GLU A 23 -7.700 -6.012 3.313 1.00 0.35 C ATOM 321 CG GLU A 23 -8.531 -4.896 3.916 1.00 1.22 C ATOM 322 CD GLU A 23 -7.683 -3.836 4.591 1.00 2.02 C ATOM 323 OE1 GLU A 23 -7.285 -2.869 3.910 1.00 2.64 O ATOM 324 OE2 GLU A 23 -7.416 -3.976 5.805 1.00 2.29 O ATOM 0 H GLU A 23 -8.434 -4.503 1.514 1.00 0.18 H new ATOM 0 HA GLU A 23 -5.938 -4.990 2.685 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -8.366 -6.772 2.905 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -7.118 -6.489 4.102 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -9.131 -4.432 3.134 1.00 1.22 H new ATOM 0 HG3 GLU A 23 -9.226 -5.317 4.643 1.00 1.22 H new ATOM 331 N GLY A 24 -7.032 -7.297 0.608 1.00 0.26 N ATOM 332 CA GLY A 24 -6.598 -8.409 -0.202 1.00 0.33 C ATOM 333 C GLY A 24 -5.440 -7.994 -1.074 1.00 0.33 C ATOM 334 O GLY A 24 -4.541 -8.789 -1.347 1.00 0.43 O ATOM 0 H GLY A 24 -8.003 -7.016 0.469 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -6.302 -9.241 0.437 1.00 0.33 H new ATOM 0 HA3 GLY A 24 -7.422 -8.761 -0.822 1.00 0.33 H new ATOM 338 N HIS A 25 -5.465 -6.739 -1.522 1.00 0.27 N ATOM 339 CA HIS A 25 -4.380 -6.222 -2.339 1.00 0.35 C ATOM 340 C HIS A 25 -3.109 -6.236 -1.511 1.00 0.43 C ATOM 341 O HIS A 25 -2.039 -6.615 -1.986 1.00 0.57 O ATOM 342 CB HIS A 25 -4.677 -4.802 -2.822 1.00 0.35 C ATOM 343 CG HIS A 25 -3.633 -4.260 -3.748 1.00 0.48 C ATOM 344 ND1 HIS A 25 -3.537 -4.626 -5.074 1.00 0.64 N ATOM 345 CD2 HIS A 25 -2.626 -3.381 -3.529 1.00 0.52 C ATOM 346 CE1 HIS A 25 -2.516 -3.996 -5.630 1.00 0.74 C ATOM 347 NE2 HIS A 25 -1.948 -3.235 -4.715 1.00 0.67 N ATOM 0 H HIS A 25 -6.215 -6.074 -1.334 1.00 0.27 H new ATOM 0 HA HIS A 25 -4.265 -6.850 -3.222 1.00 0.35 H new ATOM 0 HB2 HIS A 25 -5.642 -4.793 -3.329 1.00 0.35 H new ATOM 0 HB3 HIS A 25 -4.764 -4.143 -1.958 1.00 0.35 H new ATOM 0 HD2 HIS A 25 -2.398 -2.887 -2.596 1.00 0.52 H new ATOM 0 HE1 HIS A 25 -2.201 -4.089 -6.659 1.00 0.74 H new ATOM 0 HE2 HIS A 25 -1.137 -2.635 -4.864 1.00 0.67 H new ATOM 356 N TRP A 26 -3.264 -5.833 -0.252 1.00 0.38 N ATOM 357 CA TRP A 26 -2.182 -5.778 0.697 1.00 0.50 C ATOM 358 C TRP A 26 -1.794 -7.170 1.153 1.00 0.51 C ATOM 359 O TRP A 26 -0.755 -7.368 1.777 1.00 0.61 O ATOM 360 CB TRP A 26 -2.632 -4.953 1.889 1.00 0.60 C ATOM 361 CG TRP A 26 -2.239 -3.511 1.823 1.00 0.59 C ATOM 362 CD1 TRP A 26 -3.048 -2.447 1.542 1.00 0.57 C ATOM 363 CD2 TRP A 26 -0.937 -2.978 2.049 1.00 0.87 C ATOM 364 NE1 TRP A 26 -2.321 -1.281 1.583 1.00 0.80 N ATOM 365 CE2 TRP A 26 -1.020 -1.581 1.893 1.00 0.99 C ATOM 366 CE3 TRP A 26 0.289 -3.549 2.370 1.00 1.12 C ATOM 367 CZ2 TRP A 26 0.086 -0.750 2.050 1.00 1.35 C ATOM 368 CZ3 TRP A 26 1.385 -2.729 2.525 1.00 1.45 C ATOM 369 CH2 TRP A 26 1.279 -1.341 2.369 1.00 1.56 C ATOM 0 H TRP A 26 -4.161 -5.534 0.131 1.00 0.38 H new ATOM 0 HA TRP A 26 -1.310 -5.323 0.227 1.00 0.50 H new ATOM 0 HB2 TRP A 26 -3.717 -5.018 1.973 1.00 0.60 H new ATOM 0 HB3 TRP A 26 -2.215 -5.390 2.797 1.00 0.60 H new ATOM 0 HD1 TRP A 26 -4.103 -2.512 1.320 1.00 0.57 H new ATOM 0 HE1 TRP A 26 -2.689 -0.346 1.411 1.00 0.80 H new ATOM 0 HE3 TRP A 26 0.381 -4.618 2.496 1.00 1.12 H new ATOM 0 HZ2 TRP A 26 0.006 0.320 1.925 1.00 1.35 H new ATOM 0 HZ3 TRP A 26 2.343 -3.164 2.771 1.00 1.45 H new ATOM 0 HH2 TRP A 26 2.156 -0.725 2.503 1.00 1.56 H new ATOM 380 N GLU A 27 -2.656 -8.130 0.899 1.00 0.50 N ATOM 381 CA GLU A 27 -2.353 -9.491 1.258 1.00 0.61 C ATOM 382 C GLU A 27 -1.302 -10.040 0.324 1.00 0.73 C ATOM 383 O GLU A 27 -0.346 -10.689 0.746 1.00 0.86 O ATOM 384 CB GLU A 27 -3.615 -10.349 1.213 1.00 0.64 C ATOM 385 CG GLU A 27 -4.510 -10.183 2.429 1.00 0.62 C ATOM 386 CD GLU A 27 -3.905 -10.778 3.686 1.00 0.71 C ATOM 387 OE1 GLU A 27 -3.072 -10.099 4.322 1.00 0.70 O ATOM 388 OE2 GLU A 27 -4.264 -11.923 4.032 1.00 0.83 O ATOM 0 H GLU A 27 -3.562 -7.993 0.450 1.00 0.50 H new ATOM 0 HA GLU A 27 -1.966 -9.513 2.277 1.00 0.61 H new ATOM 0 HB2 GLU A 27 -4.183 -10.097 0.318 1.00 0.64 H new ATOM 0 HB3 GLU A 27 -3.328 -11.397 1.124 1.00 0.64 H new ATOM 0 HG2 GLU A 27 -4.704 -9.123 2.591 1.00 0.62 H new ATOM 0 HG3 GLU A 27 -5.472 -10.657 2.234 1.00 0.62 H new ATOM 395 N THR A 28 -1.494 -9.771 -0.952 1.00 0.72 N ATOM 396 CA THR A 28 -0.567 -10.235 -1.962 1.00 0.85 C ATOM 397 C THR A 28 0.679 -9.368 -2.004 1.00 0.93 C ATOM 398 O THR A 28 1.703 -9.798 -2.518 1.00 1.10 O ATOM 399 CB THR A 28 -1.202 -10.297 -3.365 1.00 0.84 C ATOM 400 OG1 THR A 28 -0.740 -11.466 -4.056 1.00 1.49 O ATOM 401 CG2 THR A 28 -0.856 -9.063 -4.183 1.00 1.30 C ATOM 0 H THR A 28 -2.283 -9.234 -1.313 1.00 0.72 H new ATOM 0 HA THR A 28 -0.290 -11.250 -1.676 1.00 0.85 H new ATOM 0 HB THR A 28 -2.284 -10.339 -3.242 1.00 0.84 H new ATOM 0 HG1 THR A 28 -1.147 -11.502 -4.947 1.00 1.49 H new ATOM 0 HG21 THR A 28 -1.319 -9.137 -5.167 1.00 1.30 H new ATOM 0 HG22 THR A 28 -1.227 -8.173 -3.674 1.00 1.30 H new ATOM 0 HG23 THR A 28 0.226 -8.992 -4.295 1.00 1.30 H new ATOM 409 N VAL A 29 0.603 -8.142 -1.472 1.00 0.82 N ATOM 410 CA VAL A 29 1.769 -7.275 -1.510 1.00 0.92 C ATOM 411 C VAL A 29 2.935 -7.958 -0.856 1.00 1.02 C ATOM 412 O VAL A 29 4.075 -7.762 -1.241 1.00 1.19 O ATOM 413 CB VAL A 29 1.577 -5.902 -0.858 1.00 0.81 C ATOM 414 CG1 VAL A 29 0.529 -5.098 -1.601 1.00 0.82 C ATOM 415 CG2 VAL A 29 1.247 -6.052 0.607 1.00 0.65 C ATOM 0 H VAL A 29 -0.225 -7.745 -1.027 1.00 0.82 H new ATOM 0 HA VAL A 29 1.949 -7.090 -2.569 1.00 0.92 H new ATOM 0 HB VAL A 29 2.513 -5.347 -0.923 1.00 0.81 H new ATOM 0 HG11 VAL A 29 0.408 -4.127 -1.122 1.00 0.82 H new ATOM 0 HG12 VAL A 29 0.845 -4.956 -2.635 1.00 0.82 H new ATOM 0 HG13 VAL A 29 -0.421 -5.633 -1.582 1.00 0.82 H new ATOM 0 HG21 VAL A 29 1.114 -5.066 1.053 1.00 0.65 H new ATOM 0 HG22 VAL A 29 0.327 -6.626 0.716 1.00 0.65 H new ATOM 0 HG23 VAL A 29 2.061 -6.572 1.112 1.00 0.65 H new ATOM 425 N GLY A 30 2.640 -8.759 0.146 1.00 0.97 N ATOM 426 CA GLY A 30 3.692 -9.505 0.808 1.00 1.12 C ATOM 427 C GLY A 30 4.606 -10.199 -0.197 1.00 1.36 C ATOM 428 O GLY A 30 5.655 -10.729 0.169 1.00 1.52 O ATOM 0 H GLY A 30 1.701 -8.910 0.515 1.00 0.97 H new ATOM 0 HA2 GLY A 30 4.280 -8.831 1.431 1.00 1.12 H new ATOM 0 HA3 GLY A 30 3.250 -10.248 1.472 1.00 1.12 H new ATOM 432 N MET A 31 4.195 -10.194 -1.471 1.00 1.40 N ATOM 433 CA MET A 31 4.974 -10.799 -2.541 1.00 1.65 C ATOM 434 C MET A 31 5.575 -9.736 -3.467 1.00 1.73 C ATOM 435 O MET A 31 6.794 -9.678 -3.637 1.00 1.88 O ATOM 436 CB MET A 31 4.116 -11.795 -3.334 1.00 1.76 C ATOM 437 CG MET A 31 3.245 -11.202 -4.431 1.00 1.61 C ATOM 438 SD MET A 31 4.111 -11.056 -6.007 1.00 2.26 S ATOM 439 CE MET A 31 2.805 -10.428 -7.057 1.00 3.02 C ATOM 0 H MET A 31 3.319 -9.772 -1.780 1.00 1.40 H new ATOM 0 HA MET A 31 5.802 -11.342 -2.086 1.00 1.65 H new ATOM 0 HB2 MET A 31 4.777 -12.536 -3.784 1.00 1.76 H new ATOM 0 HB3 MET A 31 3.472 -12.326 -2.634 1.00 1.76 H new ATOM 0 HG2 MET A 31 2.361 -11.825 -4.564 1.00 1.61 H new ATOM 0 HG3 MET A 31 2.897 -10.217 -4.120 1.00 1.61 H new ATOM 0 HE1 MET A 31 3.238 -9.821 -7.852 1.00 3.02 H new ATOM 0 HE2 MET A 31 2.257 -11.262 -7.495 1.00 3.02 H new ATOM 0 HE3 MET A 31 2.124 -9.817 -6.464 1.00 3.02 H new ATOM 449 N LEU A 32 4.725 -8.899 -4.065 1.00 1.67 N ATOM 450 CA LEU A 32 5.197 -7.852 -4.964 1.00 1.80 C ATOM 451 C LEU A 32 6.032 -6.852 -4.193 1.00 1.77 C ATOM 452 O LEU A 32 6.974 -6.258 -4.717 1.00 1.92 O ATOM 453 CB LEU A 32 4.020 -7.156 -5.659 1.00 1.76 C ATOM 454 CG LEU A 32 3.090 -6.360 -4.744 1.00 1.52 C ATOM 455 CD1 LEU A 32 3.565 -4.920 -4.608 1.00 1.59 C ATOM 456 CD2 LEU A 32 1.662 -6.404 -5.269 1.00 1.43 C ATOM 0 H LEU A 32 3.713 -8.928 -3.942 1.00 1.67 H new ATOM 0 HA LEU A 32 5.817 -8.307 -5.737 1.00 1.80 H new ATOM 0 HB2 LEU A 32 4.417 -6.483 -6.419 1.00 1.76 H new ATOM 0 HB3 LEU A 32 3.430 -7.911 -6.179 1.00 1.76 H new ATOM 0 HG LEU A 32 3.110 -6.818 -3.755 1.00 1.52 H new ATOM 0 HD11 LEU A 32 2.887 -4.374 -3.952 1.00 1.59 H new ATOM 0 HD12 LEU A 32 4.569 -4.907 -4.184 1.00 1.59 H new ATOM 0 HD13 LEU A 32 3.579 -4.447 -5.590 1.00 1.59 H new ATOM 0 HD21 LEU A 32 1.013 -5.832 -4.606 1.00 1.43 H new ATOM 0 HD22 LEU A 32 1.629 -5.973 -6.270 1.00 1.43 H new ATOM 0 HD23 LEU A 32 1.320 -7.438 -5.308 1.00 1.43 H new ATOM 468 N PHE A 33 5.663 -6.679 -2.938 1.00 1.58 N ATOM 469 CA PHE A 33 6.355 -5.761 -2.048 1.00 1.55 C ATOM 470 C PHE A 33 7.698 -6.349 -1.675 1.00 1.67 C ATOM 471 O PHE A 33 8.723 -5.692 -1.763 1.00 1.79 O ATOM 472 CB PHE A 33 5.522 -5.488 -0.785 1.00 1.32 C ATOM 473 CG PHE A 33 6.108 -4.457 0.147 1.00 1.38 C ATOM 474 CD1 PHE A 33 7.035 -3.526 -0.301 1.00 1.60 C ATOM 475 CD2 PHE A 33 5.718 -4.417 1.477 1.00 1.38 C ATOM 476 CE1 PHE A 33 7.558 -2.579 0.559 1.00 1.70 C ATOM 477 CE2 PHE A 33 6.241 -3.474 2.340 1.00 1.50 C ATOM 478 CZ PHE A 33 7.162 -2.553 1.881 1.00 1.60 C ATOM 0 H PHE A 33 4.879 -7.168 -2.506 1.00 1.58 H new ATOM 0 HA PHE A 33 6.502 -4.811 -2.562 1.00 1.55 H new ATOM 0 HB2 PHE A 33 4.527 -5.161 -1.086 1.00 1.32 H new ATOM 0 HB3 PHE A 33 5.399 -6.423 -0.239 1.00 1.32 H new ATOM 0 HD1 PHE A 33 7.351 -3.542 -1.334 1.00 1.60 H new ATOM 0 HD2 PHE A 33 4.996 -5.132 1.843 1.00 1.38 H new ATOM 0 HE1 PHE A 33 8.277 -1.859 0.197 1.00 1.70 H new ATOM 0 HE2 PHE A 33 5.930 -3.457 3.374 1.00 1.50 H new ATOM 0 HZ PHE A 33 7.571 -1.815 2.554 1.00 1.60 H new ATOM 488 N ASP A 34 7.663 -7.611 -1.279 1.00 1.68 N ATOM 489 CA ASP A 34 8.851 -8.341 -0.872 1.00 1.83 C ATOM 490 C ASP A 34 9.923 -8.326 -1.956 1.00 2.12 C ATOM 491 O ASP A 34 11.104 -8.140 -1.663 1.00 2.24 O ATOM 492 CB ASP A 34 8.465 -9.782 -0.547 1.00 1.89 C ATOM 493 CG ASP A 34 9.670 -10.678 -0.345 1.00 2.14 C ATOM 494 OD1 ASP A 34 10.207 -10.708 0.783 1.00 2.18 O ATOM 495 OD2 ASP A 34 10.077 -11.353 -1.314 1.00 2.48 O ATOM 0 H ASP A 34 6.805 -8.160 -1.231 1.00 1.68 H new ATOM 0 HA ASP A 34 9.267 -7.853 0.009 1.00 1.83 H new ATOM 0 HB2 ASP A 34 7.852 -9.795 0.354 1.00 1.89 H new ATOM 0 HB3 ASP A 34 7.852 -10.181 -1.355 1.00 1.89 H new ATOM 500 N SER A 35 9.510 -8.527 -3.205 1.00 2.27 N ATOM 501 CA SER A 35 10.452 -8.539 -4.320 1.00 2.60 C ATOM 502 C SER A 35 11.290 -7.263 -4.339 1.00 2.71 C ATOM 503 O SER A 35 12.377 -7.228 -4.916 1.00 3.04 O ATOM 504 CB SER A 35 9.708 -8.699 -5.648 1.00 2.65 C ATOM 505 OG SER A 35 10.608 -8.703 -6.743 1.00 3.17 O ATOM 0 H SER A 35 8.537 -8.683 -3.469 1.00 2.27 H new ATOM 0 HA SER A 35 11.121 -9.389 -4.186 1.00 2.60 H new ATOM 0 HB2 SER A 35 9.138 -9.628 -5.639 1.00 2.65 H new ATOM 0 HB3 SER A 35 8.991 -7.887 -5.766 1.00 2.65 H new ATOM 0 HG SER A 35 10.106 -8.808 -7.578 1.00 3.17 H new ATOM 511 N LEU A 36 10.773 -6.220 -3.702 1.00 2.48 N ATOM 512 CA LEU A 36 11.470 -4.941 -3.628 1.00 2.64 C ATOM 513 C LEU A 36 11.005 -4.145 -2.417 1.00 2.36 C ATOM 514 O LEU A 36 10.718 -2.952 -2.508 1.00 2.41 O ATOM 515 CB LEU A 36 11.253 -4.136 -4.910 1.00 2.80 C ATOM 516 CG LEU A 36 9.794 -3.971 -5.342 1.00 2.42 C ATOM 517 CD1 LEU A 36 9.607 -2.661 -6.089 1.00 2.53 C ATOM 518 CD2 LEU A 36 9.362 -5.141 -6.212 1.00 2.66 C ATOM 0 H LEU A 36 9.870 -6.234 -3.227 1.00 2.48 H new ATOM 0 HA LEU A 36 12.536 -5.140 -3.520 1.00 2.64 H new ATOM 0 HB2 LEU A 36 11.689 -3.146 -4.775 1.00 2.80 H new ATOM 0 HB3 LEU A 36 11.802 -4.618 -5.719 1.00 2.80 H new ATOM 0 HG LEU A 36 9.170 -3.954 -4.449 1.00 2.42 H new ATOM 0 HD11 LEU A 36 8.564 -2.559 -6.389 1.00 2.53 H new ATOM 0 HD12 LEU A 36 9.881 -1.830 -5.439 1.00 2.53 H new ATOM 0 HD13 LEU A 36 10.242 -2.653 -6.975 1.00 2.53 H new ATOM 0 HD21 LEU A 36 8.322 -5.008 -6.510 1.00 2.66 H new ATOM 0 HD22 LEU A 36 9.992 -5.186 -7.101 1.00 2.66 H new ATOM 0 HD23 LEU A 36 9.462 -6.069 -5.649 1.00 2.66 H new ATOM 530 N GLY A 37 10.897 -4.842 -1.297 1.00 2.15 N ATOM 531 CA GLY A 37 10.514 -4.229 -0.041 1.00 1.97 C ATOM 532 C GLY A 37 11.458 -4.684 1.038 1.00 2.17 C ATOM 533 O GLY A 37 11.730 -3.974 2.008 1.00 2.46 O ATOM 0 H GLY A 37 11.072 -5.845 -1.236 1.00 2.15 H new ATOM 0 HA2 GLY A 37 10.540 -3.143 -0.130 1.00 1.97 H new ATOM 0 HA3 GLY A 37 9.491 -4.504 0.215 1.00 1.97 H new ATOM 621 N ILE A 43 16.073 1.505 1.274 1.00 4.83 N ATOM 622 CA ILE A 43 15.637 2.546 0.357 1.00 5.13 C ATOM 623 C ILE A 43 14.404 3.280 0.875 1.00 5.47 C ATOM 624 O ILE A 43 14.244 4.471 0.633 1.00 6.14 O ATOM 625 CB ILE A 43 15.316 1.952 -1.028 1.00 4.73 C ATOM 626 CG1 ILE A 43 16.516 1.163 -1.558 1.00 4.70 C ATOM 627 CG2 ILE A 43 14.921 3.053 -2.000 1.00 5.16 C ATOM 628 CD1 ILE A 43 16.206 0.338 -2.790 1.00 4.63 C ATOM 0 HA ILE A 43 16.459 3.257 0.275 1.00 5.13 H new ATOM 0 HB ILE A 43 14.473 1.268 -0.928 1.00 4.73 H new ATOM 0 HG12 ILE A 43 17.323 1.858 -1.791 1.00 4.70 H new ATOM 0 HG13 ILE A 43 16.881 0.502 -0.772 1.00 4.70 H new ATOM 0 HG21 ILE A 43 14.698 2.616 -2.973 1.00 5.16 H new ATOM 0 HG22 ILE A 43 14.039 3.571 -1.624 1.00 5.16 H new ATOM 0 HG23 ILE A 43 15.743 3.762 -2.100 1.00 5.16 H new ATOM 0 HD11 ILE A 43 17.103 -0.193 -3.108 1.00 4.63 H new ATOM 0 HD12 ILE A 43 15.421 -0.382 -2.558 1.00 4.63 H new ATOM 0 HD13 ILE A 43 15.870 0.995 -3.592 1.00 4.63 H new ATOM 640 N ASN A 44 13.535 2.564 1.588 1.00 5.18 N ATOM 641 CA ASN A 44 12.310 3.156 2.120 1.00 5.77 C ATOM 642 C ASN A 44 12.602 4.318 3.061 1.00 6.52 C ATOM 643 O ASN A 44 12.157 5.432 2.823 1.00 7.25 O ATOM 644 CB ASN A 44 11.478 2.112 2.856 1.00 5.52 C ATOM 645 CG ASN A 44 10.183 1.787 2.138 1.00 5.43 C ATOM 646 OD1 ASN A 44 9.205 2.528 2.232 1.00 6.04 O ATOM 647 ND2 ASN A 44 10.167 0.667 1.430 1.00 4.85 N ATOM 0 H ASN A 44 13.657 1.576 1.810 1.00 5.18 H new ATOM 0 HA ASN A 44 11.748 3.536 1.266 1.00 5.77 H new ATOM 0 HB2 ASN A 44 12.064 1.200 2.971 1.00 5.52 H new ATOM 0 HB3 ASN A 44 11.252 2.474 3.859 1.00 5.52 H new ATOM 0 HD21 ASN A 44 9.320 0.389 0.935 1.00 4.85 H new ATOM 0 HD22 ASN A 44 11.002 0.083 1.380 1.00 4.85 H new ATOM 654 N ARG A 45 13.331 4.048 4.139 1.00 6.45 N ATOM 655 CA ARG A 45 13.671 5.071 5.110 1.00 7.27 C ATOM 656 C ARG A 45 14.363 6.253 4.448 1.00 7.88 C ATOM 657 O ARG A 45 14.012 7.407 4.702 1.00 8.68 O ATOM 658 CB ARG A 45 14.570 4.466 6.174 1.00 7.14 C ATOM 659 CG ARG A 45 14.441 5.125 7.528 1.00 7.36 C ATOM 660 CD ARG A 45 15.195 4.343 8.584 1.00 7.91 C ATOM 661 NE ARG A 45 16.630 4.615 8.548 1.00 8.42 N ATOM 662 CZ ARG A 45 17.373 4.810 9.633 1.00 9.23 C ATOM 663 NH1 ARG A 45 16.818 4.776 10.837 1.00 9.60 N ATOM 664 NH2 ARG A 45 18.673 5.042 9.514 1.00 9.82 N ATOM 0 H ARG A 45 13.698 3.122 4.359 1.00 6.45 H new ATOM 0 HA ARG A 45 12.753 5.440 5.566 1.00 7.27 H new ATOM 0 HB2 ARG A 45 14.338 3.406 6.273 1.00 7.14 H new ATOM 0 HB3 ARG A 45 15.606 4.536 5.843 1.00 7.14 H new ATOM 0 HG2 ARG A 45 14.827 6.143 7.479 1.00 7.36 H new ATOM 0 HG3 ARG A 45 13.389 5.195 7.804 1.00 7.36 H new ATOM 0 HD2 ARG A 45 14.803 4.594 9.570 1.00 7.91 H new ATOM 0 HD3 ARG A 45 15.025 3.277 8.436 1.00 7.91 H new ATOM 0 HE ARG A 45 17.088 4.658 7.638 1.00 8.42 H new ATOM 0 HH11 ARG A 45 15.818 4.600 10.933 1.00 9.60 H new ATOM 0 HH12 ARG A 45 17.391 4.926 11.667 1.00 9.60 H new ATOM 0 HH21 ARG A 45 19.103 5.071 8.590 1.00 9.82 H new ATOM 0 HH22 ARG A 45 19.243 5.192 10.347 1.00 9.82 H new ATOM 678 N ASN A 46 15.345 5.969 3.600 1.00 7.60 N ATOM 679 CA ASN A 46 16.061 7.027 2.906 1.00 8.22 C ATOM 680 C ASN A 46 15.096 7.767 1.997 1.00 8.45 C ATOM 681 O ASN A 46 15.207 8.976 1.794 1.00 9.20 O ATOM 682 CB ASN A 46 17.219 6.437 2.097 1.00 7.95 C ATOM 683 CG ASN A 46 18.192 5.662 2.968 1.00 8.02 C ATOM 684 OD1 ASN A 46 18.465 6.045 4.105 1.00 8.72 O ATOM 685 ND2 ASN A 46 18.711 4.557 2.441 1.00 7.37 N ATOM 0 H ASN A 46 15.660 5.024 3.379 1.00 7.60 H new ATOM 0 HA ASN A 46 16.476 7.726 3.632 1.00 8.22 H new ATOM 0 HB2 ASN A 46 16.822 5.778 1.325 1.00 7.95 H new ATOM 0 HB3 ASN A 46 17.751 7.241 1.588 1.00 7.95 H new ATOM 0 HD21 ASN A 46 19.363 3.991 2.984 1.00 7.37 H new ATOM 0 HD22 ASN A 46 18.457 4.276 1.494 1.00 7.37 H new ATOM 692 N ALA A 47 14.144 7.018 1.455 1.00 7.85 N ATOM 693 CA ALA A 47 13.120 7.581 0.588 1.00 8.12 C ATOM 694 C ALA A 47 12.209 8.503 1.385 1.00 8.87 C ATOM 695 O ALA A 47 11.940 9.633 0.986 1.00 9.50 O ATOM 696 CB ALA A 47 12.306 6.469 -0.062 1.00 7.44 C ATOM 0 H ALA A 47 14.061 6.012 1.603 1.00 7.85 H new ATOM 0 HA ALA A 47 13.606 8.160 -0.197 1.00 8.12 H new ATOM 0 HB1 ALA A 47 11.544 6.906 -0.708 1.00 7.44 H new ATOM 0 HB2 ALA A 47 12.965 5.835 -0.656 1.00 7.44 H new ATOM 0 HB3 ALA A 47 11.826 5.870 0.712 1.00 7.44 H new ATOM 702 N TYR A 48 11.755 8.003 2.529 1.00 8.85 N ATOM 703 CA TYR A 48 10.864 8.742 3.411 1.00 9.62 C ATOM 704 C TYR A 48 11.521 10.016 3.918 1.00 10.45 C ATOM 705 O TYR A 48 10.844 10.924 4.404 1.00 11.25 O ATOM 706 CB TYR A 48 10.455 7.856 4.584 1.00 9.38 C ATOM 707 CG TYR A 48 8.965 7.616 4.664 1.00 9.74 C ATOM 708 CD1 TYR A 48 8.342 6.728 3.796 1.00 9.60 C ATOM 709 CD2 TYR A 48 8.182 8.279 5.600 1.00 10.35 C ATOM 710 CE1 TYR A 48 6.979 6.506 3.861 1.00 10.10 C ATOM 711 CE2 TYR A 48 6.819 8.063 5.671 1.00 10.80 C ATOM 712 CZ TYR A 48 6.222 7.176 4.800 1.00 10.68 C ATOM 713 OH TYR A 48 4.866 6.958 4.867 1.00 11.26 O ATOM 0 H TYR A 48 11.996 7.072 2.870 1.00 8.85 H new ATOM 0 HA TYR A 48 9.978 9.028 2.845 1.00 9.62 H new ATOM 0 HB2 TYR A 48 10.966 6.897 4.501 1.00 9.38 H new ATOM 0 HB3 TYR A 48 10.792 8.317 5.513 1.00 9.38 H new ATOM 0 HD1 TYR A 48 8.932 6.203 3.059 1.00 9.60 H new ATOM 0 HD2 TYR A 48 8.646 8.975 6.283 1.00 10.35 H new ATOM 0 HE1 TYR A 48 6.509 5.812 3.180 1.00 10.10 H new ATOM 0 HE2 TYR A 48 6.224 8.586 6.405 1.00 10.80 H new ATOM 0 HH TYR A 48 4.481 7.506 5.582 1.00 11.26 H new ATOM 723 N GLY A 49 12.844 10.071 3.813 1.00 10.32 N ATOM 724 CA GLY A 49 13.578 11.247 4.251 1.00 11.16 C ATOM 725 C GLY A 49 13.069 12.529 3.609 1.00 11.87 C ATOM 726 O GLY A 49 13.470 13.625 3.999 1.00 12.64 O ATOM 0 H GLY A 49 13.423 9.323 3.432 1.00 10.32 H new ATOM 0 HA2 GLY A 49 13.504 11.334 5.335 1.00 11.16 H new ATOM 0 HA3 GLY A 49 14.634 11.121 4.013 1.00 11.16 H new ATOM 730 N SER A 50 12.184 12.387 2.624 1.00 11.66 N ATOM 731 CA SER A 50 11.611 13.540 1.932 1.00 12.32 C ATOM 732 C SER A 50 10.400 13.132 1.092 1.00 12.14 C ATOM 733 O SER A 50 9.470 13.917 0.907 1.00 12.80 O ATOM 734 CB SER A 50 12.663 14.200 1.039 1.00 12.35 C ATOM 735 OG SER A 50 12.130 15.333 0.374 1.00 12.96 O ATOM 0 H SER A 50 11.848 11.485 2.287 1.00 11.66 H new ATOM 0 HA SER A 50 11.282 14.254 2.687 1.00 12.32 H new ATOM 0 HB2 SER A 50 13.521 14.498 1.642 1.00 12.35 H new ATOM 0 HB3 SER A 50 13.025 13.480 0.305 1.00 12.35 H new ATOM 0 HG SER A 50 12.823 15.738 -0.189 1.00 12.96 H new ATOM 741 N MET A 51 10.419 11.902 0.590 1.00 11.31 N ATOM 742 CA MET A 51 9.324 11.385 -0.228 1.00 11.18 C ATOM 743 C MET A 51 8.086 11.113 0.621 1.00 11.47 C ATOM 744 O MET A 51 6.957 11.228 0.144 1.00 11.79 O ATOM 745 CB MET A 51 9.751 10.095 -0.931 1.00 10.23 C ATOM 746 CG MET A 51 10.943 10.268 -1.860 1.00 10.00 C ATOM 747 SD MET A 51 10.583 11.338 -3.266 1.00 10.24 S ATOM 748 CE MET A 51 9.299 10.399 -4.089 1.00 10.49 C ATOM 0 H MET A 51 11.183 11.241 0.735 1.00 11.31 H new ATOM 0 HA MET A 51 9.078 12.142 -0.973 1.00 11.18 H new ATOM 0 HB2 MET A 51 9.995 9.345 -0.178 1.00 10.23 H new ATOM 0 HB3 MET A 51 8.908 9.709 -1.504 1.00 10.23 H new ATOM 0 HG2 MET A 51 11.779 10.684 -1.297 1.00 10.00 H new ATOM 0 HG3 MET A 51 11.259 9.290 -2.225 1.00 10.00 H new ATOM 0 HE1 MET A 51 9.244 10.698 -5.136 1.00 10.49 H new ATOM 0 HE2 MET A 51 9.529 9.335 -4.027 1.00 10.49 H new ATOM 0 HE3 MET A 51 8.341 10.592 -3.606 1.00 10.49 H new ATOM 758 N GLY A 52 8.307 10.752 1.880 1.00 11.45 N ATOM 759 CA GLY A 52 7.203 10.459 2.776 1.00 11.79 C ATOM 760 C GLY A 52 6.870 11.622 3.686 1.00 12.77 C ATOM 761 O GLY A 52 6.796 11.464 4.905 1.00 12.99 O ATOM 0 H GLY A 52 9.233 10.657 2.297 1.00 11.45 H new ATOM 0 HA2 GLY A 52 6.323 10.198 2.189 1.00 11.79 H new ATOM 0 HA3 GLY A 52 7.452 9.588 3.382 1.00 11.79 H new