USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 307 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 10 GLN : amide:sc= -0.159 K(o=-0.16,f=-1.8!) USER MOD Single : A 12 GLN : amide:sc= -2.87! C(o=-2.9!,f=-5.3!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 175:sc= -0.061 (180deg=-0.0829) USER MOD Single : A 23 ASN : amide:sc= -1.95 K(o=-2,f=-0.34) USER MOD Single : A 27 ASN : amide:sc= 0.554 K(o=0.55,f=-3.9!) USER MOD Single : A 29 GLN : amide:sc= -0.0604 K(o=-0.06,f=-0.85) USER MOD Single : A 34 THR OG1 : rot -86:sc= -0.14 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= -0.501 X(o=-0.5,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 9 2.575 7.759 1.321 1.00 0.00 N ATOM 84 CA PHE A 9 2.466 6.353 1.670 1.00 0.00 C ATOM 85 C PHE A 9 3.682 5.569 1.173 1.00 0.00 C ATOM 86 O PHE A 9 3.561 4.726 0.285 1.00 0.00 O ATOM 87 CB PHE A 9 1.211 5.817 0.978 1.00 0.00 C ATOM 88 CG PHE A 9 -0.042 6.661 1.220 1.00 0.00 C ATOM 89 CD1 PHE A 9 -0.531 6.806 2.481 1.00 0.00 C ATOM 90 CD2 PHE A 9 -0.666 7.267 0.175 1.00 0.00 C ATOM 91 CE1 PHE A 9 -1.694 7.590 2.706 1.00 0.00 C ATOM 92 CE2 PHE A 9 -1.829 8.051 0.400 1.00 0.00 C ATOM 93 CZ PHE A 9 -2.318 8.195 1.660 1.00 0.00 C ATOM 0 HA PHE A 9 2.413 6.241 2.753 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.396 5.760 -0.095 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.024 4.800 1.324 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.035 6.325 3.311 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.277 7.152 -0.826 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.082 7.706 3.707 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.325 8.533 -0.430 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.203 8.790 1.831 1.00 0.00 H new ATOM 103 N GLN A 10 4.826 5.874 1.767 1.00 0.00 N ATOM 104 CA GLN A 10 6.063 5.208 1.396 1.00 0.00 C ATOM 105 C GLN A 10 6.227 3.911 2.191 1.00 0.00 C ATOM 106 O GLN A 10 6.061 2.821 1.646 1.00 0.00 O ATOM 107 CB GLN A 10 7.266 6.132 1.600 1.00 0.00 C ATOM 108 CG GLN A 10 8.541 5.325 1.850 1.00 0.00 C ATOM 109 CD GLN A 10 9.777 6.094 1.379 1.00 0.00 C ATOM 110 OE1 GLN A 10 9.724 6.913 0.476 1.00 0.00 O ATOM 111 NE2 GLN A 10 10.890 5.785 2.039 1.00 0.00 N ATOM 0 H GLN A 10 4.923 6.574 2.503 1.00 0.00 H new ATOM 0 HA GLN A 10 6.014 4.958 0.336 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.397 6.763 0.721 1.00 0.00 H new ATOM 0 HB3 GLN A 10 7.080 6.796 2.444 1.00 0.00 H new ATOM 0 HG2 GLN A 10 8.631 5.100 2.913 1.00 0.00 H new ATOM 0 HG3 GLN A 10 8.480 4.371 1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 10 10.864 5.090 2.785 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.769 6.243 1.799 1.00 0.00 H new ATOM 120 N VAL A 11 6.551 4.073 3.465 1.00 0.00 N ATOM 121 CA VAL A 11 6.739 2.928 4.340 1.00 0.00 C ATOM 122 C VAL A 11 5.673 1.875 4.032 1.00 0.00 C ATOM 123 O VAL A 11 5.992 0.705 3.829 1.00 0.00 O ATOM 124 CB VAL A 11 6.729 3.380 5.802 1.00 0.00 C ATOM 125 CG1 VAL A 11 6.998 2.202 6.741 1.00 0.00 C ATOM 126 CG2 VAL A 11 7.735 4.508 6.035 1.00 0.00 C ATOM 0 H VAL A 11 6.688 4.979 3.913 1.00 0.00 H new ATOM 0 HA VAL A 11 7.711 2.467 4.163 1.00 0.00 H new ATOM 0 HB VAL A 11 5.735 3.767 6.026 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.986 2.550 7.774 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.227 1.444 6.604 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.974 1.772 6.515 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.707 4.810 7.082 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.737 4.159 5.784 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.479 5.360 5.405 1.00 0.00 H new ATOM 136 N GLN A 12 4.428 2.329 4.006 1.00 0.00 N ATOM 137 CA GLN A 12 3.313 1.441 3.726 1.00 0.00 C ATOM 138 C GLN A 12 3.491 0.781 2.358 1.00 0.00 C ATOM 139 O GLN A 12 3.293 -0.425 2.216 1.00 0.00 O ATOM 140 CB GLN A 12 1.982 2.191 3.804 1.00 0.00 C ATOM 141 CG GLN A 12 1.704 2.668 5.231 1.00 0.00 C ATOM 142 CD GLN A 12 1.585 4.192 5.286 1.00 0.00 C ATOM 143 OE1 GLN A 12 2.082 4.911 4.434 1.00 0.00 O ATOM 144 NE2 GLN A 12 0.900 4.644 6.333 1.00 0.00 N ATOM 0 H GLN A 12 4.167 3.301 4.174 1.00 0.00 H new ATOM 0 HA GLN A 12 3.297 0.659 4.485 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.002 3.046 3.128 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.174 1.540 3.470 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.783 2.214 5.597 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.506 2.338 5.891 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.510 3.988 7.009 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.765 5.647 6.459 1.00 0.00 H new ATOM 153 N LEU A 13 3.864 1.600 1.385 1.00 0.00 N ATOM 154 CA LEU A 13 4.071 1.110 0.033 1.00 0.00 C ATOM 155 C LEU A 13 5.263 0.151 0.019 1.00 0.00 C ATOM 156 O LEU A 13 5.330 -0.750 -0.816 1.00 0.00 O ATOM 157 CB LEU A 13 4.211 2.279 -0.945 1.00 0.00 C ATOM 158 CG LEU A 13 2.903 2.892 -1.448 1.00 0.00 C ATOM 159 CD1 LEU A 13 3.167 4.185 -2.223 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.106 1.882 -2.275 1.00 0.00 C ATOM 0 H LEU A 13 4.028 2.599 1.506 1.00 0.00 H new ATOM 0 HA LEU A 13 3.202 0.544 -0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.795 3.063 -0.462 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.785 1.939 -1.807 1.00 0.00 H new ATOM 0 HG LEU A 13 2.293 3.152 -0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.221 4.601 -2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.663 4.905 -1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.805 3.971 -3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.181 2.344 -2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.698 1.568 -3.135 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.871 1.013 -1.660 1.00 0.00 H new ATOM 172 N GLU A 14 6.174 0.377 0.954 1.00 0.00 N ATOM 173 CA GLU A 14 7.360 -0.456 1.060 1.00 0.00 C ATOM 174 C GLU A 14 6.996 -1.827 1.634 1.00 0.00 C ATOM 175 O GLU A 14 7.291 -2.856 1.028 1.00 0.00 O ATOM 176 CB GLU A 14 8.435 0.226 1.908 1.00 0.00 C ATOM 177 CG GLU A 14 9.319 -0.808 2.609 1.00 0.00 C ATOM 178 CD GLU A 14 10.702 -0.230 2.916 1.00 0.00 C ATOM 179 OE1 GLU A 14 10.738 0.875 3.500 1.00 0.00 O ATOM 180 OE2 GLU A 14 11.691 -0.905 2.560 1.00 0.00 O ATOM 0 H GLU A 14 6.115 1.125 1.645 1.00 0.00 H new ATOM 0 HA GLU A 14 7.770 -0.600 0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.050 0.866 1.276 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.963 0.870 2.651 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.843 -1.131 3.535 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.422 -1.691 1.978 1.00 0.00 H new ATOM 187 N GLN A 15 6.361 -1.796 2.797 1.00 0.00 N ATOM 188 CA GLN A 15 5.954 -3.023 3.460 1.00 0.00 C ATOM 189 C GLN A 15 5.069 -3.859 2.533 1.00 0.00 C ATOM 190 O GLN A 15 5.184 -5.083 2.496 1.00 0.00 O ATOM 191 CB GLN A 15 5.238 -2.723 4.778 1.00 0.00 C ATOM 192 CG GLN A 15 6.241 -2.547 5.919 1.00 0.00 C ATOM 193 CD GLN A 15 5.545 -2.632 7.279 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.058 -3.671 7.693 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.525 -1.483 7.949 1.00 0.00 N ATOM 0 H GLN A 15 6.119 -0.940 3.297 1.00 0.00 H new ATOM 0 HA GLN A 15 6.849 -3.600 3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.639 -1.818 4.673 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.550 -3.535 5.015 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.012 -3.315 5.852 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.742 -1.584 5.822 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.952 -0.649 7.545 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.083 -1.436 8.867 1.00 0.00 H new ATOM 204 N LEU A 16 4.206 -3.164 1.806 1.00 0.00 N ATOM 205 CA LEU A 16 3.301 -3.827 0.882 1.00 0.00 C ATOM 206 C LEU A 16 4.109 -4.441 -0.263 1.00 0.00 C ATOM 207 O LEU A 16 3.888 -5.592 -0.636 1.00 0.00 O ATOM 208 CB LEU A 16 2.210 -2.861 0.416 1.00 0.00 C ATOM 209 CG LEU A 16 1.221 -2.398 1.488 1.00 0.00 C ATOM 210 CD1 LEU A 16 0.410 -1.196 1.003 1.00 0.00 C ATOM 211 CD2 LEU A 16 0.323 -3.551 1.941 1.00 0.00 C ATOM 0 H LEU A 16 4.114 -2.149 1.838 1.00 0.00 H new ATOM 0 HA LEU A 16 2.779 -4.645 1.379 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.690 -1.981 -0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.648 -3.339 -0.386 1.00 0.00 H new ATOM 0 HG LEU A 16 1.790 -2.072 2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.285 -0.887 1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.084 -0.372 0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.148 -1.471 0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.370 -3.195 2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.239 -3.931 1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.938 -4.350 2.355 1.00 0.00 H new ATOM 223 N ARG A 17 5.029 -3.645 -0.789 1.00 0.00 N ATOM 224 CA ARG A 17 5.871 -4.096 -1.884 1.00 0.00 C ATOM 225 C ARG A 17 6.438 -5.484 -1.580 1.00 0.00 C ATOM 226 O ARG A 17 6.382 -6.379 -2.422 1.00 0.00 O ATOM 227 CB ARG A 17 7.026 -3.123 -2.127 1.00 0.00 C ATOM 228 CG ARG A 17 7.401 -3.076 -3.610 1.00 0.00 C ATOM 229 CD ARG A 17 7.888 -1.681 -4.008 1.00 0.00 C ATOM 230 NE ARG A 17 8.362 -1.692 -5.410 1.00 0.00 N ATOM 231 CZ ARG A 17 7.556 -1.808 -6.475 1.00 0.00 C ATOM 232 NH1 ARG A 17 6.232 -1.923 -6.303 1.00 0.00 N ATOM 233 NH2 ARG A 17 8.074 -1.808 -7.710 1.00 0.00 N ATOM 0 H ARG A 17 5.210 -2.691 -0.477 1.00 0.00 H new ATOM 0 HA ARG A 17 5.253 -4.140 -2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.744 -2.126 -1.788 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.892 -3.427 -1.539 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.181 -3.810 -3.815 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.538 -3.350 -4.216 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.080 -0.958 -3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.694 -1.365 -3.345 1.00 0.00 H new ATOM 0 HE ARG A 17 9.365 -1.606 -5.576 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.838 -1.922 -5.362 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.618 -2.011 -7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.082 -1.720 -7.840 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.461 -1.896 -8.520 1.00 0.00 H new ATOM 247 N SER A 18 6.972 -5.620 -0.375 1.00 0.00 N ATOM 248 CA SER A 18 7.549 -6.884 0.050 1.00 0.00 C ATOM 249 C SER A 18 6.497 -7.992 -0.027 1.00 0.00 C ATOM 250 O SER A 18 6.756 -9.063 -0.574 1.00 0.00 O ATOM 251 CB SER A 18 8.111 -6.783 1.469 1.00 0.00 C ATOM 252 OG SER A 18 9.476 -7.189 1.533 1.00 0.00 O ATOM 0 H SER A 18 7.017 -4.875 0.321 1.00 0.00 H new ATOM 0 HA SER A 18 8.373 -7.127 -0.621 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.021 -5.756 1.822 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.516 -7.404 2.139 1.00 0.00 H new ATOM 0 HG SER A 18 9.798 -7.108 2.455 1.00 0.00 H new ATOM 258 N MET A 19 5.331 -7.696 0.528 1.00 0.00 N ATOM 259 CA MET A 19 4.238 -8.653 0.529 1.00 0.00 C ATOM 260 C MET A 19 3.938 -9.145 -0.888 1.00 0.00 C ATOM 261 O MET A 19 3.329 -10.198 -1.068 1.00 0.00 O ATOM 262 CB MET A 19 2.986 -7.999 1.118 1.00 0.00 C ATOM 263 CG MET A 19 3.022 -8.026 2.648 1.00 0.00 C ATOM 264 SD MET A 19 1.679 -9.021 3.273 1.00 0.00 S ATOM 265 CE MET A 19 0.797 -7.792 4.221 1.00 0.00 C ATOM 0 H MET A 19 5.119 -6.807 0.980 1.00 0.00 H new ATOM 0 HA MET A 19 4.531 -9.509 1.136 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.912 -6.969 0.770 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.097 -8.520 0.762 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.975 -8.430 2.990 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.947 -7.012 3.040 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.125 -8.225 4.610 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.419 -7.457 5.051 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.557 -6.942 3.582 1.00 0.00 H new ATOM 275 N GLY A 20 4.380 -8.358 -1.859 1.00 0.00 N ATOM 276 CA GLY A 20 4.166 -8.700 -3.255 1.00 0.00 C ATOM 277 C GLY A 20 3.074 -7.825 -3.873 1.00 0.00 C ATOM 278 O GLY A 20 2.424 -8.226 -4.837 1.00 0.00 O ATOM 0 H GLY A 20 4.885 -7.485 -1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.095 -8.574 -3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.885 -9.750 -3.337 1.00 0.00 H new ATOM 282 N PHE A 21 2.906 -6.646 -3.292 1.00 0.00 N ATOM 283 CA PHE A 21 1.904 -5.710 -3.774 1.00 0.00 C ATOM 284 C PHE A 21 2.513 -4.717 -4.767 1.00 0.00 C ATOM 285 O PHE A 21 2.687 -3.543 -4.447 1.00 0.00 O ATOM 286 CB PHE A 21 1.386 -4.943 -2.556 1.00 0.00 C ATOM 287 CG PHE A 21 0.351 -5.711 -1.731 1.00 0.00 C ATOM 288 CD1 PHE A 21 -0.821 -6.099 -2.301 1.00 0.00 C ATOM 289 CD2 PHE A 21 0.603 -6.004 -0.427 1.00 0.00 C ATOM 290 CE1 PHE A 21 -1.781 -6.812 -1.536 1.00 0.00 C ATOM 291 CE2 PHE A 21 -0.357 -6.717 0.339 1.00 0.00 C ATOM 292 CZ PHE A 21 -1.529 -7.106 -0.232 1.00 0.00 C ATOM 0 H PHE A 21 3.447 -6.317 -2.492 1.00 0.00 H new ATOM 0 HA PHE A 21 1.106 -6.249 -4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.230 -4.687 -1.915 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.945 -4.004 -2.891 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.022 -5.865 -3.336 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.533 -5.694 0.026 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.711 -7.121 -1.989 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.157 -6.950 1.374 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.259 -7.648 0.350 1.00 0.00 H new ATOM 302 N LEU A 22 2.819 -5.226 -5.951 1.00 0.00 N ATOM 303 CA LEU A 22 3.404 -4.399 -6.992 1.00 0.00 C ATOM 304 C LEU A 22 2.290 -3.662 -7.739 1.00 0.00 C ATOM 305 O LEU A 22 2.227 -3.706 -8.967 1.00 0.00 O ATOM 306 CB LEU A 22 4.304 -5.238 -7.902 1.00 0.00 C ATOM 307 CG LEU A 22 5.168 -6.290 -7.204 1.00 0.00 C ATOM 308 CD1 LEU A 22 5.698 -5.766 -5.868 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.406 -7.607 -7.041 1.00 0.00 C ATOM 0 H LEU A 22 2.673 -6.201 -6.213 1.00 0.00 H new ATOM 0 HA LEU A 22 4.052 -3.639 -6.555 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.676 -5.742 -8.637 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.961 -4.564 -8.452 1.00 0.00 H new ATOM 0 HG LEU A 22 6.032 -6.495 -7.836 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.309 -6.533 -5.393 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.303 -4.876 -6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.860 -5.515 -5.218 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.044 -8.337 -6.542 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.511 -7.438 -6.442 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.120 -7.986 -8.022 1.00 0.00 H new ATOM 321 N ASN A 23 1.439 -3.003 -6.967 1.00 0.00 N ATOM 322 CA ASN A 23 0.331 -2.258 -7.540 1.00 0.00 C ATOM 323 C ASN A 23 0.227 -0.896 -6.851 1.00 0.00 C ATOM 324 O ASN A 23 -0.814 -0.558 -6.290 1.00 0.00 O ATOM 325 CB ASN A 23 -0.994 -2.995 -7.332 1.00 0.00 C ATOM 326 CG ASN A 23 -1.929 -2.789 -8.525 1.00 0.00 C ATOM 327 OD1 ASN A 23 -2.686 -3.663 -8.912 1.00 0.00 O ATOM 328 ND2 ASN A 23 -1.834 -1.586 -9.085 1.00 0.00 N ATOM 0 H ASN A 23 1.494 -2.969 -5.949 1.00 0.00 H new ATOM 0 HA ASN A 23 0.517 -2.145 -8.608 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.804 -4.059 -7.194 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.475 -2.636 -6.422 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.416 -1.350 -9.888 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.179 -0.900 -8.711 1.00 0.00 H new ATOM 335 N ARG A 24 1.321 -0.151 -6.916 1.00 0.00 N ATOM 336 CA ARG A 24 1.366 1.167 -6.306 1.00 0.00 C ATOM 337 C ARG A 24 0.027 1.883 -6.491 1.00 0.00 C ATOM 338 O ARG A 24 -0.652 2.198 -5.515 1.00 0.00 O ATOM 339 CB ARG A 24 2.481 2.018 -6.916 1.00 0.00 C ATOM 340 CG ARG A 24 2.822 3.205 -6.012 1.00 0.00 C ATOM 341 CD ARG A 24 4.326 3.276 -5.743 1.00 0.00 C ATOM 342 NE ARG A 24 4.931 4.372 -6.534 1.00 0.00 N ATOM 343 CZ ARG A 24 6.223 4.720 -6.469 1.00 0.00 C ATOM 344 NH1 ARG A 24 7.054 4.061 -5.651 1.00 0.00 N ATOM 345 NH2 ARG A 24 6.684 5.728 -7.223 1.00 0.00 N ATOM 0 H ARG A 24 2.183 -0.435 -7.382 1.00 0.00 H new ATOM 0 HA ARG A 24 1.567 1.034 -5.243 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.369 1.405 -7.068 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.172 2.380 -7.897 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.489 4.131 -6.481 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.284 3.114 -5.068 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.506 3.441 -4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.795 2.327 -6.003 1.00 0.00 H new ATOM 0 HE ARG A 24 4.326 4.895 -7.168 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.703 3.294 -5.077 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.038 4.326 -5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.051 6.230 -7.846 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.668 5.993 -7.174 1.00 0.00 H new ATOM 359 N GLU A 25 -0.312 2.121 -7.749 1.00 0.00 N ATOM 360 CA GLU A 25 -1.557 2.795 -8.074 1.00 0.00 C ATOM 361 C GLU A 25 -2.675 2.323 -7.142 1.00 0.00 C ATOM 362 O GLU A 25 -3.352 3.138 -6.518 1.00 0.00 O ATOM 363 CB GLU A 25 -1.935 2.571 -9.540 1.00 0.00 C ATOM 364 CG GLU A 25 -2.751 3.747 -10.081 1.00 0.00 C ATOM 365 CD GLU A 25 -2.227 4.196 -11.447 1.00 0.00 C ATOM 366 OE1 GLU A 25 -2.426 3.426 -12.412 1.00 0.00 O ATOM 367 OE2 GLU A 25 -1.639 5.298 -11.496 1.00 0.00 O ATOM 0 H GLU A 25 0.254 1.859 -8.556 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.417 3.866 -7.928 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.032 2.445 -10.137 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.511 1.650 -9.634 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.799 3.459 -10.166 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.706 4.579 -9.379 1.00 0.00 H new ATOM 374 N ALA A 26 -2.833 1.009 -7.077 1.00 0.00 N ATOM 375 CA ALA A 26 -3.857 0.420 -6.232 1.00 0.00 C ATOM 376 C ALA A 26 -3.485 0.633 -4.763 1.00 0.00 C ATOM 377 O ALA A 26 -4.265 1.195 -3.997 1.00 0.00 O ATOM 378 CB ALA A 26 -4.020 -1.060 -6.583 1.00 0.00 C ATOM 0 H ALA A 26 -2.269 0.336 -7.596 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.819 0.903 -6.402 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.788 -1.502 -5.949 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.313 -1.156 -7.628 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.075 -1.578 -6.422 1.00 0.00 H new ATOM 384 N ASN A 27 -2.292 0.172 -4.415 1.00 0.00 N ATOM 385 CA ASN A 27 -1.807 0.305 -3.052 1.00 0.00 C ATOM 386 C ASN A 27 -2.128 1.709 -2.536 1.00 0.00 C ATOM 387 O ASN A 27 -2.640 1.865 -1.428 1.00 0.00 O ATOM 388 CB ASN A 27 -0.290 0.112 -2.986 1.00 0.00 C ATOM 389 CG ASN A 27 0.114 -1.252 -3.549 1.00 0.00 C ATOM 390 OD1 ASN A 27 -0.687 -2.163 -3.674 1.00 0.00 O ATOM 391 ND2 ASN A 27 1.399 -1.340 -3.882 1.00 0.00 N ATOM 0 H ASN A 27 -1.647 -0.294 -5.054 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.294 -0.458 -2.444 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.206 0.903 -3.549 1.00 0.00 H new ATOM 0 HB3 ASN A 27 0.046 0.197 -1.953 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.767 -2.209 -4.268 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.016 -0.538 -3.751 1.00 0.00 H new ATOM 398 N LEU A 28 -1.814 2.695 -3.363 1.00 0.00 N ATOM 399 CA LEU A 28 -2.063 4.081 -3.004 1.00 0.00 C ATOM 400 C LEU A 28 -3.544 4.256 -2.661 1.00 0.00 C ATOM 401 O LEU A 28 -3.893 4.499 -1.507 1.00 0.00 O ATOM 402 CB LEU A 28 -1.572 5.017 -4.110 1.00 0.00 C ATOM 403 CG LEU A 28 -1.063 6.386 -3.653 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.462 6.464 -3.748 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.744 7.512 -4.433 1.00 0.00 C ATOM 0 H LEU A 28 -1.389 2.562 -4.281 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.495 4.353 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.771 4.516 -4.653 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.388 5.172 -4.816 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.327 6.516 -2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.797 7.447 -3.417 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.906 5.697 -3.113 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.771 6.304 -4.781 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.365 8.474 -4.089 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.533 7.398 -5.496 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.821 7.468 -4.270 1.00 0.00 H new ATOM 417 N GLN A 29 -4.374 4.127 -3.686 1.00 0.00 N ATOM 418 CA GLN A 29 -5.809 4.268 -3.507 1.00 0.00 C ATOM 419 C GLN A 29 -6.246 3.627 -2.189 1.00 0.00 C ATOM 420 O GLN A 29 -6.870 4.281 -1.353 1.00 0.00 O ATOM 421 CB GLN A 29 -6.570 3.664 -4.689 1.00 0.00 C ATOM 422 CG GLN A 29 -6.820 4.713 -5.775 1.00 0.00 C ATOM 423 CD GLN A 29 -7.986 5.628 -5.395 1.00 0.00 C ATOM 424 OE1 GLN A 29 -8.978 5.208 -4.821 1.00 0.00 O ATOM 425 NE2 GLN A 29 -7.812 6.899 -5.745 1.00 0.00 N ATOM 0 H GLN A 29 -4.080 3.927 -4.642 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.048 5.331 -3.467 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.001 2.833 -5.106 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.521 3.258 -4.344 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.919 5.309 -5.925 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.035 4.217 -6.722 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.957 7.184 -6.223 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.533 7.589 -5.535 1.00 0.00 H new ATOM 434 N ALA A 30 -5.902 2.356 -2.042 1.00 0.00 N ATOM 435 CA ALA A 30 -6.251 1.620 -0.839 1.00 0.00 C ATOM 436 C ALA A 30 -5.764 2.395 0.387 1.00 0.00 C ATOM 437 O ALA A 30 -6.540 2.669 1.301 1.00 0.00 O ATOM 438 CB ALA A 30 -5.658 0.212 -0.912 1.00 0.00 C ATOM 0 H ALA A 30 -5.385 1.817 -2.737 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.333 1.514 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.920 -0.340 -0.009 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.058 -0.306 -1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.573 0.278 -0.995 1.00 0.00 H new ATOM 444 N LEU A 31 -4.481 2.726 0.367 1.00 0.00 N ATOM 445 CA LEU A 31 -3.881 3.463 1.465 1.00 0.00 C ATOM 446 C LEU A 31 -4.633 4.782 1.660 1.00 0.00 C ATOM 447 O LEU A 31 -4.828 5.229 2.789 1.00 0.00 O ATOM 448 CB LEU A 31 -2.379 3.640 1.235 1.00 0.00 C ATOM 449 CG LEU A 31 -1.498 2.447 1.612 1.00 0.00 C ATOM 450 CD1 LEU A 31 -0.233 2.407 0.752 1.00 0.00 C ATOM 451 CD2 LEU A 31 -1.174 2.456 3.107 1.00 0.00 C ATOM 0 H LEU A 31 -3.841 2.497 -0.393 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.973 2.902 2.395 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.217 3.867 0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.044 4.508 1.803 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.055 1.533 1.409 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.376 1.550 1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.510 2.319 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.338 3.324 0.901 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.547 1.598 3.349 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.645 3.375 3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.100 2.402 3.680 1.00 0.00 H new ATOM 463 N ILE A 32 -5.034 5.367 0.541 1.00 0.00 N ATOM 464 CA ILE A 32 -5.760 6.625 0.574 1.00 0.00 C ATOM 465 C ILE A 32 -7.106 6.415 1.270 1.00 0.00 C ATOM 466 O ILE A 32 -7.474 7.179 2.161 1.00 0.00 O ATOM 467 CB ILE A 32 -5.882 7.211 -0.835 1.00 0.00 C ATOM 468 CG1 ILE A 32 -4.506 7.562 -1.404 1.00 0.00 C ATOM 469 CG2 ILE A 32 -6.832 8.410 -0.850 1.00 0.00 C ATOM 470 CD1 ILE A 32 -4.509 7.488 -2.932 1.00 0.00 C ATOM 0 H ILE A 32 -4.870 4.993 -0.394 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.211 7.365 1.156 1.00 0.00 H new ATOM 0 HB ILE A 32 -6.314 6.450 -1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.222 8.565 -1.086 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.758 6.877 -1.005 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.901 8.807 -1.863 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.821 8.095 -0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -6.453 9.183 -0.182 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.519 7.742 -3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.770 6.478 -3.247 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.241 8.192 -3.329 1.00 0.00 H new ATOM 482 N ALA A 33 -7.804 5.375 0.838 1.00 0.00 N ATOM 483 CA ALA A 33 -9.101 5.054 1.409 1.00 0.00 C ATOM 484 C ALA A 33 -8.959 4.889 2.924 1.00 0.00 C ATOM 485 O ALA A 33 -9.633 5.574 3.692 1.00 0.00 O ATOM 486 CB ALA A 33 -9.659 3.799 0.736 1.00 0.00 C ATOM 0 H ALA A 33 -7.496 4.743 0.099 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.810 5.862 1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -10.632 3.558 1.165 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.768 3.978 -0.334 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.975 2.965 0.897 1.00 0.00 H new ATOM 492 N THR A 34 -8.079 3.976 3.308 1.00 0.00 N ATOM 493 CA THR A 34 -7.841 3.712 4.717 1.00 0.00 C ATOM 494 C THR A 34 -7.365 4.983 5.424 1.00 0.00 C ATOM 495 O THR A 34 -7.887 5.344 6.478 1.00 0.00 O ATOM 496 CB THR A 34 -6.849 2.552 4.820 1.00 0.00 C ATOM 497 OG1 THR A 34 -5.706 3.007 4.100 1.00 0.00 O ATOM 498 CG2 THR A 34 -7.311 1.317 4.043 1.00 0.00 C ATOM 0 H THR A 34 -7.522 3.410 2.668 1.00 0.00 H new ATOM 0 HA THR A 34 -8.760 3.419 5.225 1.00 0.00 H new ATOM 0 HB THR A 34 -6.705 2.289 5.868 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.817 2.804 3.148 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.572 0.523 4.149 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.268 0.976 4.437 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.422 1.571 2.989 1.00 0.00 H new ATOM 506 N GLY A 35 -6.379 5.626 4.816 1.00 0.00 N ATOM 507 CA GLY A 35 -5.826 6.849 5.375 1.00 0.00 C ATOM 508 C GLY A 35 -4.369 6.649 5.795 1.00 0.00 C ATOM 509 O GLY A 35 -3.905 7.270 6.751 1.00 0.00 O ATOM 0 H GLY A 35 -5.949 5.324 3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.889 7.651 4.639 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.417 7.159 6.236 1.00 0.00 H new ATOM 513 N GLY A 36 -3.688 5.782 5.061 1.00 0.00 N ATOM 514 CA GLY A 36 -2.292 5.494 5.346 1.00 0.00 C ATOM 515 C GLY A 36 -2.162 4.306 6.302 1.00 0.00 C ATOM 516 O GLY A 36 -1.405 4.363 7.270 1.00 0.00 O ATOM 0 H GLY A 36 -4.076 5.269 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.765 5.277 4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.818 6.372 5.785 1.00 0.00 H new ATOM 520 N ASP A 37 -2.912 3.257 5.996 1.00 0.00 N ATOM 521 CA ASP A 37 -2.890 2.057 6.816 1.00 0.00 C ATOM 522 C ASP A 37 -2.506 0.858 5.946 1.00 0.00 C ATOM 523 O ASP A 37 -2.993 0.718 4.825 1.00 0.00 O ATOM 524 CB ASP A 37 -4.266 1.780 7.424 1.00 0.00 C ATOM 525 CG ASP A 37 -4.243 1.096 8.792 1.00 0.00 C ATOM 526 OD1 ASP A 37 -3.885 -0.101 8.822 1.00 0.00 O ATOM 527 OD2 ASP A 37 -4.583 1.786 9.777 1.00 0.00 O ATOM 0 H ASP A 37 -3.538 3.213 5.192 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.167 2.209 7.617 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.803 2.724 7.516 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.833 1.157 6.733 1.00 0.00 H new ATOM 532 N VAL A 38 -1.638 0.022 6.496 1.00 0.00 N ATOM 533 CA VAL A 38 -1.184 -1.161 5.785 1.00 0.00 C ATOM 534 C VAL A 38 -2.140 -2.320 6.070 1.00 0.00 C ATOM 535 O VAL A 38 -2.758 -2.859 5.152 1.00 0.00 O ATOM 536 CB VAL A 38 0.265 -1.475 6.164 1.00 0.00 C ATOM 537 CG1 VAL A 38 0.679 -2.856 5.650 1.00 0.00 C ATOM 538 CG2 VAL A 38 1.214 -0.391 5.648 1.00 0.00 C ATOM 0 H VAL A 38 -1.237 0.140 7.426 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.195 -0.987 4.709 1.00 0.00 H new ATOM 0 HB VAL A 38 0.331 -1.488 7.252 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.713 -3.055 5.933 1.00 0.00 H new ATOM 0 HG12 VAL A 38 0.031 -3.616 6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.588 -2.882 4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.237 -0.638 5.931 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.142 -0.331 4.562 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.940 0.570 6.083 1.00 0.00 H new ATOM 548 N ASP A 39 -2.234 -2.669 7.344 1.00 0.00 N ATOM 549 CA ASP A 39 -3.105 -3.755 7.761 1.00 0.00 C ATOM 550 C ASP A 39 -4.449 -3.629 7.040 1.00 0.00 C ATOM 551 O ASP A 39 -4.889 -4.563 6.371 1.00 0.00 O ATOM 552 CB ASP A 39 -3.369 -3.702 9.267 1.00 0.00 C ATOM 553 CG ASP A 39 -3.345 -5.058 9.975 1.00 0.00 C ATOM 554 OD1 ASP A 39 -2.777 -6.000 9.380 1.00 0.00 O ATOM 555 OD2 ASP A 39 -3.894 -5.123 11.096 1.00 0.00 O ATOM 0 H ASP A 39 -1.721 -2.219 8.102 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.613 -4.696 7.515 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.624 -3.054 9.729 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.341 -3.239 9.434 1.00 0.00 H new ATOM 560 N ALA A 40 -5.064 -2.467 7.201 1.00 0.00 N ATOM 561 CA ALA A 40 -6.349 -2.207 6.575 1.00 0.00 C ATOM 562 C ALA A 40 -6.201 -2.312 5.056 1.00 0.00 C ATOM 563 O ALA A 40 -6.957 -3.030 4.403 1.00 0.00 O ATOM 564 CB ALA A 40 -6.866 -0.837 7.018 1.00 0.00 C ATOM 0 H ALA A 40 -4.696 -1.694 7.756 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.085 -2.948 6.887 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -7.830 -0.643 6.548 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.982 -0.825 8.102 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.155 -0.066 6.720 1.00 0.00 H new ATOM 570 N ALA A 41 -5.223 -1.585 4.537 1.00 0.00 N ATOM 571 CA ALA A 41 -4.966 -1.586 3.107 1.00 0.00 C ATOM 572 C ALA A 41 -4.920 -3.030 2.603 1.00 0.00 C ATOM 573 O ALA A 41 -5.497 -3.348 1.564 1.00 0.00 O ATOM 574 CB ALA A 41 -3.669 -0.827 2.820 1.00 0.00 C ATOM 0 H ALA A 41 -4.598 -0.991 5.082 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.767 -1.075 2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.477 -0.828 1.747 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.764 0.201 3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.841 -1.312 3.337 1.00 0.00 H new ATOM 580 N VAL A 42 -4.228 -3.867 3.363 1.00 0.00 N ATOM 581 CA VAL A 42 -4.099 -5.269 3.007 1.00 0.00 C ATOM 582 C VAL A 42 -5.492 -5.885 2.864 1.00 0.00 C ATOM 583 O VAL A 42 -5.798 -6.510 1.850 1.00 0.00 O ATOM 584 CB VAL A 42 -3.228 -5.993 4.035 1.00 0.00 C ATOM 585 CG1 VAL A 42 -3.197 -7.498 3.766 1.00 0.00 C ATOM 586 CG2 VAL A 42 -1.813 -5.411 4.062 1.00 0.00 C ATOM 0 H VAL A 42 -3.751 -3.600 4.224 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.597 -5.373 2.045 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.673 -5.838 5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.571 -7.988 4.511 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.209 -7.899 3.822 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.789 -7.682 2.772 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.215 -5.944 4.801 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.356 -5.520 3.078 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.859 -4.354 4.326 1.00 0.00 H new ATOM 596 N GLU A 43 -6.300 -5.687 3.896 1.00 0.00 N ATOM 597 CA GLU A 43 -7.654 -6.215 3.899 1.00 0.00 C ATOM 598 C GLU A 43 -8.356 -5.883 2.581 1.00 0.00 C ATOM 599 O GLU A 43 -9.087 -6.709 2.037 1.00 0.00 O ATOM 600 CB GLU A 43 -8.448 -5.681 5.093 1.00 0.00 C ATOM 601 CG GLU A 43 -8.212 -6.541 6.336 1.00 0.00 C ATOM 602 CD GLU A 43 -9.350 -7.545 6.533 1.00 0.00 C ATOM 603 OE1 GLU A 43 -10.393 -7.121 7.076 1.00 0.00 O ATOM 604 OE2 GLU A 43 -9.151 -8.713 6.135 1.00 0.00 O ATOM 0 H GLU A 43 -6.043 -5.168 4.736 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.600 -7.299 3.996 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.155 -4.651 5.298 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.511 -5.668 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.266 -7.073 6.240 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.130 -5.901 7.215 1.00 0.00 H new ATOM 611 N LYS A 44 -8.109 -4.671 2.105 1.00 0.00 N ATOM 612 CA LYS A 44 -8.709 -4.219 0.861 1.00 0.00 C ATOM 613 C LYS A 44 -7.925 -4.798 -0.318 1.00 0.00 C ATOM 614 O LYS A 44 -8.482 -5.518 -1.145 1.00 0.00 O ATOM 615 CB LYS A 44 -8.813 -2.692 0.840 1.00 0.00 C ATOM 616 CG LYS A 44 -10.047 -2.216 1.609 1.00 0.00 C ATOM 617 CD LYS A 44 -9.694 -1.886 3.061 1.00 0.00 C ATOM 618 CE LYS A 44 -10.957 -1.645 3.891 1.00 0.00 C ATOM 619 NZ LYS A 44 -10.859 -2.333 5.197 1.00 0.00 N ATOM 0 H LYS A 44 -7.502 -3.988 2.558 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.732 -4.586 0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.916 -2.257 1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.865 -2.342 -0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.465 -1.334 1.123 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.816 -2.988 1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.120 -2.705 3.495 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.059 -1.000 3.093 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.098 -0.575 4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.830 -2.006 3.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.724 -2.159 5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.746 -3.355 5.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.037 -1.969 5.720 1.00 0.00 H new ATOM 633 N LEU A 45 -6.644 -4.462 -0.358 1.00 0.00 N ATOM 634 CA LEU A 45 -5.777 -4.940 -1.422 1.00 0.00 C ATOM 635 C LEU A 45 -6.106 -6.403 -1.723 1.00 0.00 C ATOM 636 O LEU A 45 -6.209 -6.794 -2.884 1.00 0.00 O ATOM 637 CB LEU A 45 -4.309 -4.700 -1.065 1.00 0.00 C ATOM 638 CG LEU A 45 -3.768 -3.299 -1.358 1.00 0.00 C ATOM 639 CD1 LEU A 45 -2.395 -3.095 -0.713 1.00 0.00 C ATOM 640 CD2 LEU A 45 -3.741 -3.025 -2.863 1.00 0.00 C ATOM 0 H LEU A 45 -6.185 -3.864 0.330 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.954 -4.378 -2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.176 -4.904 -0.003 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.701 -5.424 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 45 -4.445 -2.571 -0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.033 -2.091 -0.937 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.478 -3.218 0.367 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.694 -3.830 -1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.352 -2.023 -3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.100 -3.757 -3.355 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.752 -3.100 -3.265 1.00 0.00 H new ATOM 652 N ARG A 46 -6.262 -7.173 -0.656 1.00 0.00 N ATOM 653 CA ARG A 46 -6.576 -8.585 -0.791 1.00 0.00 C ATOM 654 C ARG A 46 -7.912 -8.764 -1.516 1.00 0.00 C ATOM 655 O ARG A 46 -7.985 -9.462 -2.526 1.00 0.00 O ATOM 656 CB ARG A 46 -6.651 -9.266 0.577 1.00 0.00 C ATOM 657 CG ARG A 46 -5.256 -9.443 1.179 1.00 0.00 C ATOM 658 CD ARG A 46 -5.338 -10.001 2.601 1.00 0.00 C ATOM 659 NE ARG A 46 -5.452 -11.476 2.560 1.00 0.00 N ATOM 660 CZ ARG A 46 -6.609 -12.137 2.428 1.00 0.00 C ATOM 661 NH1 ARG A 46 -7.760 -11.459 2.323 1.00 0.00 N ATOM 662 NH2 ARG A 46 -6.616 -13.477 2.401 1.00 0.00 N ATOM 0 H ARG A 46 -6.177 -6.845 0.306 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.778 -9.048 -1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -7.268 -8.671 1.250 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.134 -10.238 0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.669 -10.116 0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.737 -8.485 1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.451 -9.712 3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.198 -9.576 3.118 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.595 -12.024 2.637 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.755 -10.439 2.344 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.641 -11.963 2.222 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.740 -13.993 2.481 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.497 -13.980 2.300 1.00 0.00 H new ATOM 676 N GLN A 47 -8.935 -8.121 -0.972 1.00 0.00 N ATOM 677 CA GLN A 47 -10.264 -8.201 -1.554 1.00 0.00 C ATOM 678 C GLN A 47 -10.186 -8.059 -3.076 1.00 0.00 C ATOM 679 O GLN A 47 -10.682 -8.913 -3.809 1.00 0.00 O ATOM 680 CB GLN A 47 -11.190 -7.143 -0.952 1.00 0.00 C ATOM 681 CG GLN A 47 -12.002 -7.722 0.209 1.00 0.00 C ATOM 682 CD GLN A 47 -13.127 -8.622 -0.304 1.00 0.00 C ATOM 683 OE1 GLN A 47 -14.191 -8.169 -0.694 1.00 0.00 O ATOM 684 NE2 GLN A 47 -12.835 -9.920 -0.281 1.00 0.00 N ATOM 0 H GLN A 47 -8.870 -7.542 -0.134 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.684 -9.179 -1.321 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.601 -6.296 -0.601 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -11.865 -6.766 -1.720 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.346 -8.293 0.867 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -12.423 -6.911 0.803 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.925 -10.232 0.058 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -13.521 -10.603 -0.602 1.00 0.00 H new