USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 282 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 9 ASN :FLIP amide:sc= -0.011 F(o=-0.98,f=-0.011) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl -169:sc= -0.124 (180deg=-0.216) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.782 F(o=-1.9!,f=-0.78) USER MOD Single : A 18 ASN : amide:sc= -2.42! C(o=-2.4!,f=-2.9!) USER MOD Single : A 21 CYS SG : rot -160:sc= -0.0776 USER MOD Single : A 23 GLN : amide:sc= -3.35! C(o=-3.3!,f=-4.2!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.03 K(o=-1,f=-2.1!) USER MOD Single : A 33 THR OG1 : rot -72:sc= 0.58 USER MOD Single : A 35 SER OG : rot 59:sc= 0.326 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N ASN A 9 -2.457 9.263 3.733 1.00 0.00 N ATOM 83 CA ASN A 9 -3.461 9.674 2.758 1.00 0.00 C ATOM 84 C ASN A 9 -4.544 8.610 2.611 1.00 0.00 C ATOM 85 O ASN A 9 -4.319 7.436 2.904 1.00 0.00 O ATOM 86 CB ASN A 9 -2.805 9.941 1.402 1.00 0.00 C ATOM 87 CG ASN A 9 -3.550 10.988 0.596 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.625 10.571 -0.065 1.00 0.00 O flip ATOM 89 ND2 ASN A 9 -3.165 12.156 0.567 1.00 0.00 N flip ATOM 0 HA ASN A 9 -3.926 10.592 3.117 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.777 10.269 1.557 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.761 9.012 0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.334 12.432 1.090 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.677 12.848 0.020 1.00 0.00 H new ATOM 96 N ARG A 10 -5.720 9.029 2.155 1.00 0.00 N ATOM 97 CA ARG A 10 -6.839 8.113 1.969 1.00 0.00 C ATOM 98 C ARG A 10 -6.859 7.561 0.547 1.00 0.00 C ATOM 99 O ARG A 10 -6.801 6.349 0.341 1.00 0.00 O ATOM 100 CB ARG A 10 -8.161 8.821 2.272 1.00 0.00 C ATOM 101 CG ARG A 10 -8.579 8.732 3.730 1.00 0.00 C ATOM 102 CD ARG A 10 -9.029 7.326 4.096 1.00 0.00 C ATOM 103 NE ARG A 10 -10.399 7.060 3.666 1.00 0.00 N ATOM 104 CZ ARG A 10 -10.873 5.841 3.435 1.00 0.00 C ATOM 105 NH1 ARG A 10 -10.092 4.781 3.591 1.00 0.00 N ATOM 106 NH2 ARG A 10 -12.132 5.680 3.047 1.00 0.00 N ATOM 0 H ARG A 10 -5.923 9.998 1.907 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.714 7.281 2.661 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.074 9.871 1.991 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.946 8.389 1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.745 9.026 4.367 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.389 9.436 3.921 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.358 6.600 3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -8.955 7.191 5.175 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.026 7.854 3.536 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.124 4.900 3.889 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.459 3.846 3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.736 6.493 2.926 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.495 4.743 2.870 1.00 0.00 H new ATOM 120 N GLN A 11 -6.942 8.458 -0.430 1.00 0.00 N ATOM 121 CA GLN A 11 -6.972 8.060 -1.832 1.00 0.00 C ATOM 122 C GLN A 11 -5.840 7.088 -2.146 1.00 0.00 C ATOM 123 O GLN A 11 -6.069 6.008 -2.690 1.00 0.00 O ATOM 124 CB GLN A 11 -6.868 9.290 -2.736 1.00 0.00 C ATOM 125 CG GLN A 11 -7.955 10.323 -2.485 1.00 0.00 C ATOM 126 CD GLN A 11 -7.707 11.623 -3.224 1.00 0.00 C ATOM 127 OE1 GLN A 11 -7.809 11.684 -4.449 1.00 0.00 O ATOM 128 NE2 GLN A 11 -7.378 12.673 -2.480 1.00 0.00 N ATOM 0 H GLN A 11 -6.990 9.465 -0.276 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.921 7.558 -2.020 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.894 9.757 -2.590 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.915 8.971 -3.777 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.918 9.913 -2.791 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.020 10.524 -1.416 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.305 12.578 -1.467 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.199 13.575 -2.922 1.00 0.00 H new ATOM 137 N MET A 12 -4.618 7.478 -1.799 1.00 0.00 N ATOM 138 CA MET A 12 -3.450 6.639 -2.043 1.00 0.00 C ATOM 139 C MET A 12 -3.730 5.191 -1.656 1.00 0.00 C ATOM 140 O MET A 12 -3.237 4.260 -2.295 1.00 0.00 O ATOM 141 CB MET A 12 -2.245 7.164 -1.258 1.00 0.00 C ATOM 142 CG MET A 12 -1.814 8.562 -1.672 1.00 0.00 C ATOM 143 SD MET A 12 -0.604 8.548 -3.009 1.00 0.00 S ATOM 144 CE MET A 12 0.883 9.014 -2.125 1.00 0.00 C ATOM 0 H MET A 12 -4.411 8.369 -1.348 1.00 0.00 H new ATOM 0 HA MET A 12 -3.225 6.675 -3.109 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.487 7.167 -0.195 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.408 6.479 -1.392 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.690 9.130 -1.986 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.391 9.078 -0.810 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.675 9.239 -2.839 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.683 9.895 -1.515 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.197 8.192 -1.482 1.00 0.00 H new ATOM 154 N LEU A 13 -4.525 5.006 -0.608 1.00 0.00 N ATOM 155 CA LEU A 13 -4.871 3.670 -0.136 1.00 0.00 C ATOM 156 C LEU A 13 -5.710 2.927 -1.171 1.00 0.00 C ATOM 157 O LEU A 13 -5.342 1.841 -1.618 1.00 0.00 O ATOM 158 CB LEU A 13 -5.633 3.756 1.188 1.00 0.00 C ATOM 159 CG LEU A 13 -5.932 2.425 1.878 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.176 1.783 1.284 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.740 1.486 1.766 1.00 0.00 C ATOM 0 H LEU A 13 -4.942 5.765 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.945 3.116 0.020 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.059 4.377 1.875 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.578 4.269 1.008 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.118 2.620 2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.373 0.837 1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.028 2.449 1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.020 1.602 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.971 0.544 2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.522 1.298 0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.871 1.943 2.240 1.00 0.00 H new ATOM 173 N GLN A 14 -6.837 3.522 -1.549 1.00 0.00 N ATOM 174 CA GLN A 14 -7.727 2.917 -2.533 1.00 0.00 C ATOM 175 C GLN A 14 -6.948 2.456 -3.760 1.00 0.00 C ATOM 176 O GLN A 14 -7.347 1.512 -4.442 1.00 0.00 O ATOM 177 CB GLN A 14 -8.814 3.910 -2.947 1.00 0.00 C ATOM 178 CG GLN A 14 -10.005 3.257 -3.631 1.00 0.00 C ATOM 179 CD GLN A 14 -10.732 2.279 -2.730 1.00 0.00 C ATOM 180 OE1 GLN A 14 -10.182 1.077 -2.595 1.00 0.00 O flip ATOM 181 NE2 GLN A 14 -11.776 2.599 -2.161 1.00 0.00 N flip ATOM 0 H GLN A 14 -7.155 4.422 -1.189 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.196 2.046 -2.075 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.161 4.445 -2.063 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.381 4.651 -3.619 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.700 4.030 -3.957 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.664 2.736 -4.526 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -12.163 3.533 -2.293 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -12.254 1.930 -1.557 1.00 0.00 H new ATOM 190 N GLU A 15 -5.835 3.129 -4.036 1.00 0.00 N ATOM 191 CA GLU A 15 -5.002 2.789 -5.183 1.00 0.00 C ATOM 192 C GLU A 15 -4.123 1.579 -4.877 1.00 0.00 C ATOM 193 O GLU A 15 -4.274 0.519 -5.485 1.00 0.00 O ATOM 194 CB GLU A 15 -4.127 3.981 -5.578 1.00 0.00 C ATOM 195 CG GLU A 15 -4.783 4.909 -6.587 1.00 0.00 C ATOM 196 CD GLU A 15 -4.994 4.249 -7.936 1.00 0.00 C ATOM 197 OE1 GLU A 15 -4.271 3.277 -8.239 1.00 0.00 O ATOM 198 OE2 GLU A 15 -5.881 4.705 -8.687 1.00 0.00 O ATOM 0 H GLU A 15 -5.490 3.912 -3.481 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.660 2.539 -6.015 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.877 4.550 -4.683 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.189 3.611 -5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.744 5.243 -6.196 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.164 5.797 -6.714 1.00 0.00 H new ATOM 205 N LEU A 16 -3.205 1.746 -3.932 1.00 0.00 N ATOM 206 CA LEU A 16 -2.301 0.669 -3.544 1.00 0.00 C ATOM 207 C LEU A 16 -3.071 -0.622 -3.284 1.00 0.00 C ATOM 208 O LEU A 16 -2.608 -1.712 -3.618 1.00 0.00 O ATOM 209 CB LEU A 16 -1.510 1.065 -2.296 1.00 0.00 C ATOM 210 CG LEU A 16 -2.173 0.752 -0.954 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.867 -0.675 -0.527 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.715 1.739 0.110 1.00 0.00 C ATOM 0 H LEU A 16 -3.067 2.617 -3.420 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.607 0.497 -4.367 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.544 0.561 -2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.313 2.136 -2.340 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.252 0.850 -1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.347 -0.879 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.245 -1.369 -1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.789 -0.801 -0.426 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.197 1.501 1.058 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.633 1.673 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.987 2.751 -0.191 1.00 0.00 H new ATOM 224 N VAL A 17 -4.252 -0.490 -2.687 1.00 0.00 N ATOM 225 CA VAL A 17 -5.089 -1.645 -2.385 1.00 0.00 C ATOM 226 C VAL A 17 -5.689 -2.236 -3.656 1.00 0.00 C ATOM 227 O VAL A 17 -5.837 -3.451 -3.777 1.00 0.00 O ATOM 228 CB VAL A 17 -6.228 -1.275 -1.416 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.400 -0.673 -2.176 1.00 0.00 C ATOM 230 CG2 VAL A 17 -6.667 -2.495 -0.621 1.00 0.00 C ATOM 0 H VAL A 17 -4.650 0.405 -2.403 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.446 -2.387 -1.911 1.00 0.00 H new ATOM 0 HB VAL A 17 -5.858 -0.527 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.195 -0.418 -1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.072 0.227 -2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.773 -1.396 -2.901 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.472 -2.216 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.020 -3.267 -1.305 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.823 -2.878 -0.046 1.00 0.00 H new ATOM 240 N ASN A 18 -6.032 -1.367 -4.601 1.00 0.00 N ATOM 241 CA ASN A 18 -6.617 -1.803 -5.864 1.00 0.00 C ATOM 242 C ASN A 18 -5.615 -2.619 -6.674 1.00 0.00 C ATOM 243 O ASN A 18 -5.993 -3.521 -7.421 1.00 0.00 O ATOM 244 CB ASN A 18 -7.085 -0.594 -6.678 1.00 0.00 C ATOM 245 CG ASN A 18 -8.519 -0.210 -6.370 1.00 0.00 C ATOM 246 OD1 ASN A 18 -9.351 -1.065 -6.068 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.814 1.083 -6.445 1.00 0.00 N ATOM 0 H ASN A 18 -5.915 -0.357 -4.516 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.476 -2.435 -5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.432 0.254 -6.472 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.992 -0.817 -7.741 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.763 1.402 -6.248 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.092 1.757 -6.699 1.00 0.00 H new ATOM 254 N ALA A 19 -4.335 -2.295 -6.521 1.00 0.00 N ATOM 255 CA ALA A 19 -3.278 -2.999 -7.237 1.00 0.00 C ATOM 256 C ALA A 19 -3.218 -4.466 -6.823 1.00 0.00 C ATOM 257 O ALA A 19 -2.993 -5.346 -7.652 1.00 0.00 O ATOM 258 CB ALA A 19 -1.936 -2.325 -6.993 1.00 0.00 C ATOM 0 H ALA A 19 -4.005 -1.550 -5.908 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.505 -2.958 -8.302 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.156 -2.861 -7.534 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.978 -1.294 -7.344 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.712 -2.336 -5.926 1.00 0.00 H new ATOM 264 N GLY A 20 -3.421 -4.721 -5.534 1.00 0.00 N ATOM 265 CA GLY A 20 -3.385 -6.083 -5.033 1.00 0.00 C ATOM 266 C GLY A 20 -2.680 -6.190 -3.695 1.00 0.00 C ATOM 267 O GLY A 20 -1.957 -7.155 -3.443 1.00 0.00 O ATOM 0 H GLY A 20 -3.610 -4.009 -4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.404 -6.458 -4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.880 -6.721 -5.758 1.00 0.00 H new ATOM 271 N CYS A 21 -2.888 -5.197 -2.838 1.00 0.00 N ATOM 272 CA CYS A 21 -2.265 -5.183 -1.519 1.00 0.00 C ATOM 273 C CYS A 21 -3.320 -5.153 -0.419 1.00 0.00 C ATOM 274 O CYS A 21 -4.245 -4.340 -0.454 1.00 0.00 O ATOM 275 CB CYS A 21 -1.336 -3.975 -1.384 1.00 0.00 C ATOM 276 SG CYS A 21 0.365 -4.291 -1.910 1.00 0.00 S ATOM 0 H CYS A 21 -3.483 -4.391 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.680 -6.097 -1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.740 -3.152 -1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.329 -3.650 -0.344 1.00 0.00 H new ATOM 0 HG CYS A 21 1.154 -3.399 -1.388 1.00 0.00 H new ATOM 282 N ASP A 22 -3.178 -6.045 0.555 1.00 0.00 N ATOM 283 CA ASP A 22 -4.120 -6.121 1.666 1.00 0.00 C ATOM 284 C ASP A 22 -4.577 -4.728 2.087 1.00 0.00 C ATOM 285 O ASP A 22 -3.878 -3.741 1.862 1.00 0.00 O ATOM 286 CB ASP A 22 -3.482 -6.843 2.854 1.00 0.00 C ATOM 287 CG ASP A 22 -3.158 -8.291 2.546 1.00 0.00 C ATOM 288 OD1 ASP A 22 -2.317 -8.534 1.656 1.00 0.00 O ATOM 289 OD2 ASP A 22 -3.747 -9.182 3.194 1.00 0.00 O ATOM 0 H ASP A 22 -2.420 -6.726 0.598 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.992 -6.684 1.334 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.569 -6.323 3.143 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.158 -6.799 3.708 1.00 0.00 H new ATOM 294 N GLN A 23 -5.756 -4.657 2.698 1.00 0.00 N ATOM 295 CA GLN A 23 -6.307 -3.385 3.149 1.00 0.00 C ATOM 296 C GLN A 23 -5.692 -2.966 4.480 1.00 0.00 C ATOM 297 O GLN A 23 -5.260 -1.826 4.643 1.00 0.00 O ATOM 298 CB GLN A 23 -7.827 -3.483 3.283 1.00 0.00 C ATOM 299 CG GLN A 23 -8.515 -2.133 3.413 1.00 0.00 C ATOM 300 CD GLN A 23 -8.557 -1.635 4.845 1.00 0.00 C ATOM 301 OE1 GLN A 23 -7.529 -1.273 5.418 1.00 0.00 O ATOM 302 NE2 GLN A 23 -9.748 -1.615 5.430 1.00 0.00 N ATOM 0 H GLN A 23 -6.347 -5.465 2.892 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.063 -2.628 2.404 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.227 -4.003 2.413 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.068 -4.090 4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.994 -1.403 2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -9.532 -2.209 3.029 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.573 -1.924 4.917 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.838 -1.290 6.393 1.00 0.00 H new ATOM 311 N GLU A 24 -5.659 -3.897 5.429 1.00 0.00 N ATOM 312 CA GLU A 24 -5.098 -3.623 6.747 1.00 0.00 C ATOM 313 C GLU A 24 -3.605 -3.323 6.652 1.00 0.00 C ATOM 314 O GLU A 24 -3.171 -2.196 6.889 1.00 0.00 O ATOM 315 CB GLU A 24 -5.332 -4.811 7.683 1.00 0.00 C ATOM 316 CG GLU A 24 -6.736 -5.386 7.596 1.00 0.00 C ATOM 317 CD GLU A 24 -7.810 -4.346 7.846 1.00 0.00 C ATOM 318 OE1 GLU A 24 -8.175 -3.629 6.891 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.286 -4.248 8.997 1.00 0.00 O ATOM 0 H GLU A 24 -6.014 -4.846 5.310 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.602 -2.746 7.152 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.612 -5.595 7.448 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.139 -4.498 8.709 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.884 -5.825 6.609 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.840 -6.192 8.323 1.00 0.00 H new ATOM 326 N MET A 25 -2.824 -4.341 6.304 1.00 0.00 N ATOM 327 CA MET A 25 -1.380 -4.186 6.176 1.00 0.00 C ATOM 328 C MET A 25 -1.033 -2.884 5.462 1.00 0.00 C ATOM 329 O MET A 25 -0.112 -2.172 5.862 1.00 0.00 O ATOM 330 CB MET A 25 -0.784 -5.373 5.416 1.00 0.00 C ATOM 331 CG MET A 25 0.730 -5.318 5.296 1.00 0.00 C ATOM 332 SD MET A 25 1.567 -6.012 6.734 1.00 0.00 S ATOM 333 CE MET A 25 3.135 -6.493 6.014 1.00 0.00 C ATOM 0 H MET A 25 -3.167 -5.281 6.106 1.00 0.00 H new ATOM 0 HA MET A 25 -0.953 -4.154 7.178 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.067 -6.297 5.921 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.219 -5.410 4.417 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.040 -5.861 4.403 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.043 -4.282 5.163 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.766 -6.940 6.782 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.963 -7.218 5.218 1.00 0.00 H new ATOM 0 HE3 MET A 25 3.632 -5.614 5.603 1.00 0.00 H new ATOM 343 N ALA A 26 -1.777 -2.578 4.404 1.00 0.00 N ATOM 344 CA ALA A 26 -1.549 -1.361 3.636 1.00 0.00 C ATOM 345 C ALA A 26 -1.390 -0.154 4.554 1.00 0.00 C ATOM 346 O ALA A 26 -0.310 0.428 4.651 1.00 0.00 O ATOM 347 CB ALA A 26 -2.689 -1.134 2.655 1.00 0.00 C ATOM 0 H ALA A 26 -2.543 -3.157 4.059 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.622 -1.483 3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.505 -0.221 2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.754 -1.980 1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.627 -1.038 3.203 1.00 0.00 H new ATOM 353 N GLY A 27 -2.475 0.219 5.227 1.00 0.00 N ATOM 354 CA GLY A 27 -2.435 1.356 6.128 1.00 0.00 C ATOM 355 C GLY A 27 -1.152 1.413 6.933 1.00 0.00 C ATOM 356 O GLY A 27 -0.535 2.471 7.055 1.00 0.00 O ATOM 0 H GLY A 27 -3.381 -0.246 5.164 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.540 2.276 5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.285 1.307 6.808 1.00 0.00 H new ATOM 360 N ARG A 28 -0.749 0.272 7.483 1.00 0.00 N ATOM 361 CA ARG A 28 0.468 0.198 8.283 1.00 0.00 C ATOM 362 C ARG A 28 1.676 0.671 7.480 1.00 0.00 C ATOM 363 O ARG A 28 2.524 1.403 7.989 1.00 0.00 O ATOM 364 CB ARG A 28 0.696 -1.234 8.771 1.00 0.00 C ATOM 365 CG ARG A 28 -0.022 -1.555 10.072 1.00 0.00 C ATOM 366 CD ARG A 28 -1.531 -1.560 9.889 1.00 0.00 C ATOM 367 NE ARG A 28 -2.238 -1.467 11.164 1.00 0.00 N ATOM 368 CZ ARG A 28 -3.561 -1.438 11.271 1.00 0.00 C ATOM 369 NH1 ARG A 28 -4.319 -1.495 10.184 1.00 0.00 N ATOM 370 NH2 ARG A 28 -4.130 -1.353 12.466 1.00 0.00 N ATOM 0 H ARG A 28 -1.247 -0.613 7.389 1.00 0.00 H new ATOM 0 HA ARG A 28 0.347 0.854 9.145 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.362 -1.929 8.000 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.765 -1.397 8.906 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.304 -2.528 10.438 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.251 -0.821 10.830 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.822 -0.725 9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.831 -2.473 9.374 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.684 -1.422 12.020 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.886 -1.561 9.263 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.335 -1.473 10.269 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.551 -1.310 13.305 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.147 -1.331 12.546 1.00 0.00 H new ATOM 384 N ALA A 29 1.747 0.248 6.222 1.00 0.00 N ATOM 385 CA ALA A 29 2.849 0.629 5.348 1.00 0.00 C ATOM 386 C ALA A 29 2.792 2.114 5.008 1.00 0.00 C ATOM 387 O ALA A 29 3.751 2.852 5.237 1.00 0.00 O ATOM 388 CB ALA A 29 2.829 -0.207 4.077 1.00 0.00 C ATOM 0 H ALA A 29 1.053 -0.359 5.785 1.00 0.00 H new ATOM 0 HA ALA A 29 3.782 0.440 5.879 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.658 0.089 3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.927 -1.262 4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.887 -0.048 3.552 1.00 0.00 H new ATOM 394 N LEU A 30 1.662 2.547 4.459 1.00 0.00 N ATOM 395 CA LEU A 30 1.479 3.946 4.086 1.00 0.00 C ATOM 396 C LEU A 30 1.990 4.873 5.185 1.00 0.00 C ATOM 397 O LEU A 30 2.595 5.909 4.906 1.00 0.00 O ATOM 398 CB LEU A 30 0.002 4.231 3.808 1.00 0.00 C ATOM 399 CG LEU A 30 -0.522 3.784 2.443 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.040 3.853 2.405 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.080 4.637 1.335 1.00 0.00 C ATOM 0 H LEU A 30 0.859 1.950 4.262 1.00 0.00 H new ATOM 0 HA LEU A 30 2.055 4.134 3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.593 3.744 4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.165 5.304 3.906 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.222 2.749 2.282 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.394 3.531 1.426 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.453 3.200 3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.362 4.878 2.589 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.304 4.305 0.371 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.189 5.681 1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.165 4.537 1.347 1.00 0.00 H new ATOM 413 N LYS A 31 1.744 4.494 6.434 1.00 0.00 N ATOM 414 CA LYS A 31 2.181 5.288 7.575 1.00 0.00 C ATOM 415 C LYS A 31 3.688 5.163 7.781 1.00 0.00 C ATOM 416 O LYS A 31 4.424 6.139 7.645 1.00 0.00 O ATOM 417 CB LYS A 31 1.445 4.847 8.842 1.00 0.00 C ATOM 418 CG LYS A 31 1.590 5.820 10.000 1.00 0.00 C ATOM 419 CD LYS A 31 0.542 5.572 11.072 1.00 0.00 C ATOM 420 CE LYS A 31 -0.730 6.362 10.801 1.00 0.00 C ATOM 421 NZ LYS A 31 -1.467 6.673 12.057 1.00 0.00 N ATOM 0 H LYS A 31 1.243 3.640 6.682 1.00 0.00 H new ATOM 0 HA LYS A 31 1.945 6.332 7.370 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.387 4.723 8.613 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.821 3.871 9.149 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.585 5.725 10.434 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.500 6.842 9.631 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.309 4.508 11.115 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.944 5.850 12.046 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.479 7.290 10.288 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.376 5.793 10.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.327 7.212 11.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.729 5.787 12.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.860 7.238 12.685 1.00 0.00 H new ATOM 435 N GLN A 32 4.137 3.955 8.108 1.00 0.00 N ATOM 436 CA GLN A 32 5.556 3.704 8.331 1.00 0.00 C ATOM 437 C GLN A 32 6.403 4.362 7.246 1.00 0.00 C ATOM 438 O GLN A 32 7.241 5.218 7.531 1.00 0.00 O ATOM 439 CB GLN A 32 5.829 2.199 8.365 1.00 0.00 C ATOM 440 CG GLN A 32 5.364 1.525 9.646 1.00 0.00 C ATOM 441 CD GLN A 32 5.737 2.311 10.887 1.00 0.00 C ATOM 442 OE1 GLN A 32 6.766 2.987 10.923 1.00 0.00 O ATOM 443 NE2 GLN A 32 4.900 2.227 11.915 1.00 0.00 N ATOM 0 H GLN A 32 3.540 3.136 8.224 1.00 0.00 H new ATOM 0 HA GLN A 32 5.830 4.138 9.293 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.333 1.729 7.516 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.899 2.029 8.243 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.282 1.397 9.613 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.801 0.528 9.707 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.059 1.655 11.842 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.099 2.734 12.777 1.00 0.00 H new ATOM 452 N THR A 33 6.179 3.956 6.000 1.00 0.00 N ATOM 453 CA THR A 33 6.922 4.505 4.873 1.00 0.00 C ATOM 454 C THR A 33 6.475 5.928 4.560 1.00 0.00 C ATOM 455 O THR A 33 7.297 6.800 4.281 1.00 0.00 O ATOM 456 CB THR A 33 6.751 3.637 3.611 1.00 0.00 C ATOM 457 OG1 THR A 33 5.371 3.300 3.431 1.00 0.00 O ATOM 458 CG2 THR A 33 7.579 2.365 3.714 1.00 0.00 C ATOM 0 H THR A 33 5.489 3.249 5.746 1.00 0.00 H new ATOM 0 HA THR A 33 7.973 4.512 5.161 1.00 0.00 H new ATOM 0 HB THR A 33 7.099 4.211 2.752 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.104 2.643 4.107 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.443 1.768 2.812 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.632 2.624 3.822 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.256 1.790 4.582 1.00 0.00 H new ATOM 466 N GLY A 34 5.166 6.157 4.610 1.00 0.00 N ATOM 467 CA GLY A 34 4.633 7.478 4.330 1.00 0.00 C ATOM 468 C GLY A 34 3.901 7.538 3.004 1.00 0.00 C ATOM 469 O GLY A 34 4.138 6.718 2.118 1.00 0.00 O ATOM 0 H GLY A 34 4.466 5.452 4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.953 7.769 5.131 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.448 8.202 4.325 1.00 0.00 H new ATOM 473 N SER A 35 3.007 8.513 2.868 1.00 0.00 N ATOM 474 CA SER A 35 2.233 8.674 1.642 1.00 0.00 C ATOM 475 C SER A 35 3.041 9.419 0.584 1.00 0.00 C ATOM 476 O SER A 35 2.570 10.397 0.003 1.00 0.00 O ATOM 477 CB SER A 35 0.932 9.426 1.931 1.00 0.00 C ATOM 478 OG SER A 35 1.193 10.757 2.343 1.00 0.00 O ATOM 0 H SER A 35 2.801 9.203 3.591 1.00 0.00 H new ATOM 0 HA SER A 35 1.993 7.682 1.259 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.307 9.434 1.038 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.372 8.905 2.707 1.00 0.00 H new ATOM 0 HG SER A 35 1.694 11.224 1.642 1.00 0.00 H new ATOM 484 N ARG A 36 4.260 8.949 0.339 1.00 0.00 N ATOM 485 CA ARG A 36 5.134 9.571 -0.648 1.00 0.00 C ATOM 486 C ARG A 36 4.712 9.191 -2.064 1.00 0.00 C ATOM 487 O ARG A 36 4.594 10.050 -2.938 1.00 0.00 O ATOM 488 CB ARG A 36 6.586 9.153 -0.408 1.00 0.00 C ATOM 489 CG ARG A 36 7.546 9.644 -1.481 1.00 0.00 C ATOM 490 CD ARG A 36 8.958 9.793 -0.938 1.00 0.00 C ATOM 491 NE ARG A 36 9.046 10.836 0.081 1.00 0.00 N ATOM 492 CZ ARG A 36 10.179 11.182 0.682 1.00 0.00 C ATOM 493 NH1 ARG A 36 11.313 10.573 0.368 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.178 12.141 1.600 1.00 0.00 N ATOM 0 H ARG A 36 4.664 8.140 0.810 1.00 0.00 H new ATOM 0 HA ARG A 36 5.051 10.653 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.910 9.535 0.560 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.638 8.066 -0.355 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.548 8.944 -2.317 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.201 10.602 -1.869 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.285 8.844 -0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 36 9.638 10.028 -1.757 1.00 0.00 H new ATOM 0 HE ARG A 36 8.191 11.325 0.345 1.00 0.00 H new ATOM 0 HH11 ARG A 36 11.318 9.836 -0.337 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.181 10.841 0.831 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.307 12.612 1.844 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.048 12.406 2.061 1.00 0.00 H new ATOM 508 N SER A 37 4.485 7.900 -2.283 1.00 0.00 N ATOM 509 CA SER A 37 4.080 7.406 -3.594 1.00 0.00 C ATOM 510 C SER A 37 3.482 6.007 -3.486 1.00 0.00 C ATOM 511 O SER A 37 4.061 5.119 -2.858 1.00 0.00 O ATOM 512 CB SER A 37 5.276 7.390 -4.548 1.00 0.00 C ATOM 513 OG SER A 37 6.448 6.945 -3.889 1.00 0.00 O ATOM 0 H SER A 37 4.575 7.177 -1.569 1.00 0.00 H new ATOM 0 HA SER A 37 3.318 8.078 -3.989 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.061 6.738 -5.395 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.438 8.390 -4.949 1.00 0.00 H new ATOM 0 HG SER A 37 7.197 6.942 -4.521 1.00 0.00 H new ATOM 519 N ILE A 38 2.321 5.817 -4.103 1.00 0.00 N ATOM 520 CA ILE A 38 1.645 4.526 -4.078 1.00 0.00 C ATOM 521 C ILE A 38 2.636 3.383 -4.271 1.00 0.00 C ATOM 522 O ILE A 38 2.415 2.271 -3.794 1.00 0.00 O ATOM 523 CB ILE A 38 0.558 4.438 -5.166 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.492 5.531 -4.958 1.00 0.00 C ATOM 525 CG2 ILE A 38 -0.092 3.063 -5.155 1.00 0.00 C ATOM 526 CD1 ILE A 38 -1.149 5.989 -6.241 1.00 0.00 C ATOM 0 H ILE A 38 1.829 6.541 -4.627 1.00 0.00 H new ATOM 0 HA ILE A 38 1.175 4.435 -3.099 1.00 0.00 H new ATOM 0 HB ILE A 38 1.025 4.590 -6.139 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.260 5.162 -4.278 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.022 6.387 -4.474 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.858 3.016 -5.929 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.664 2.302 -5.346 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.549 2.884 -4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.882 6.764 -6.018 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.391 6.389 -6.915 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.648 5.144 -6.716 1.00 0.00 H new ATOM 538 N GLU A 39 3.728 3.666 -4.973 1.00 0.00 N ATOM 539 CA GLU A 39 4.754 2.661 -5.228 1.00 0.00 C ATOM 540 C GLU A 39 5.509 2.318 -3.948 1.00 0.00 C ATOM 541 O GLU A 39 5.512 1.169 -3.506 1.00 0.00 O ATOM 542 CB GLU A 39 5.733 3.159 -6.293 1.00 0.00 C ATOM 543 CG GLU A 39 5.080 3.446 -7.634 1.00 0.00 C ATOM 544 CD GLU A 39 6.063 3.389 -8.787 1.00 0.00 C ATOM 545 OE1 GLU A 39 7.245 3.733 -8.575 1.00 0.00 O ATOM 546 OE2 GLU A 39 5.652 3.000 -9.900 1.00 0.00 O ATOM 0 H GLU A 39 3.926 4.582 -5.375 1.00 0.00 H new ATOM 0 HA GLU A 39 4.261 1.759 -5.591 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.218 4.067 -5.933 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.516 2.413 -6.432 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.281 2.724 -7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.617 4.433 -7.605 1.00 0.00 H new ATOM 553 N ALA A 40 6.149 3.322 -3.357 1.00 0.00 N ATOM 554 CA ALA A 40 6.906 3.127 -2.127 1.00 0.00 C ATOM 555 C ALA A 40 6.227 2.107 -1.220 1.00 0.00 C ATOM 556 O ALA A 40 6.796 1.059 -0.913 1.00 0.00 O ATOM 557 CB ALA A 40 7.079 4.451 -1.398 1.00 0.00 C ATOM 0 H ALA A 40 6.158 4.279 -3.711 1.00 0.00 H new ATOM 0 HA ALA A 40 7.890 2.740 -2.393 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.646 4.290 -0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.615 5.152 -2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.100 4.861 -1.152 1.00 0.00 H new ATOM 563 N ALA A 41 5.008 2.419 -0.793 1.00 0.00 N ATOM 564 CA ALA A 41 4.252 1.529 0.078 1.00 0.00 C ATOM 565 C ALA A 41 4.488 0.068 -0.292 1.00 0.00 C ATOM 566 O ALA A 41 5.014 -0.708 0.507 1.00 0.00 O ATOM 567 CB ALA A 41 2.768 1.859 0.010 1.00 0.00 C ATOM 0 H ALA A 41 4.523 3.282 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 41 4.600 1.679 1.100 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.215 1.186 0.666 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.609 2.889 0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.415 1.739 -1.014 1.00 0.00 H new ATOM 573 N LEU A 42 4.095 -0.300 -1.506 1.00 0.00 N ATOM 574 CA LEU A 42 4.263 -1.669 -1.982 1.00 0.00 C ATOM 575 C LEU A 42 5.586 -2.255 -1.499 1.00 0.00 C ATOM 576 O LEU A 42 5.609 -3.272 -0.808 1.00 0.00 O ATOM 577 CB LEU A 42 4.202 -1.710 -3.510 1.00 0.00 C ATOM 578 CG LEU A 42 2.992 -1.030 -4.151 1.00 0.00 C ATOM 579 CD1 LEU A 42 3.130 -1.014 -5.666 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.705 -1.728 -3.738 1.00 0.00 C ATOM 0 H LEU A 42 3.658 0.330 -2.179 1.00 0.00 H new ATOM 0 HA LEU A 42 3.450 -2.271 -1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.106 -1.244 -3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.218 -2.753 -3.827 1.00 0.00 H new ATOM 0 HG LEU A 42 2.950 0.001 -3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.260 -0.526 -6.105 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.031 -0.467 -5.944 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.198 -2.037 -6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.855 -1.230 -4.204 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.736 -2.769 -4.060 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.600 -1.686 -2.654 1.00 0.00 H new ATOM 592 N GLU A 43 6.685 -1.603 -1.866 1.00 0.00 N ATOM 593 CA GLU A 43 8.012 -2.060 -1.469 1.00 0.00 C ATOM 594 C GLU A 43 7.991 -2.625 -0.052 1.00 0.00 C ATOM 595 O GLU A 43 8.530 -3.702 0.207 1.00 0.00 O ATOM 596 CB GLU A 43 9.018 -0.910 -1.556 1.00 0.00 C ATOM 597 CG GLU A 43 9.193 -0.360 -2.961 1.00 0.00 C ATOM 598 CD GLU A 43 10.162 -1.179 -3.792 1.00 0.00 C ATOM 599 OE1 GLU A 43 10.084 -2.424 -3.738 1.00 0.00 O ATOM 600 OE2 GLU A 43 10.999 -0.575 -4.496 1.00 0.00 O ATOM 0 H GLU A 43 6.683 -0.758 -2.437 1.00 0.00 H new ATOM 0 HA GLU A 43 8.316 -2.852 -2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.694 -0.104 -0.897 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.984 -1.255 -1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.224 -0.334 -3.460 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.549 0.668 -2.903 1.00 0.00 H new ATOM 607 N TYR A 44 7.365 -1.891 0.862 1.00 0.00 N ATOM 608 CA TYR A 44 7.276 -2.317 2.254 1.00 0.00 C ATOM 609 C TYR A 44 6.530 -3.643 2.371 1.00 0.00 C ATOM 610 O TYR A 44 6.931 -4.528 3.127 1.00 0.00 O ATOM 611 CB TYR A 44 6.574 -1.248 3.092 1.00 0.00 C ATOM 612 CG TYR A 44 6.525 -1.571 4.569 1.00 0.00 C ATOM 613 CD1 TYR A 44 5.622 -2.502 5.067 1.00 0.00 C ATOM 614 CD2 TYR A 44 7.382 -0.944 5.466 1.00 0.00 C ATOM 615 CE1 TYR A 44 5.574 -2.800 6.415 1.00 0.00 C ATOM 616 CE2 TYR A 44 7.342 -1.237 6.815 1.00 0.00 C ATOM 617 CZ TYR A 44 6.436 -2.165 7.285 1.00 0.00 C ATOM 618 OH TYR A 44 6.392 -2.459 8.628 1.00 0.00 O ATOM 0 H TYR A 44 6.912 -0.999 0.664 1.00 0.00 H new ATOM 0 HA TYR A 44 8.289 -2.457 2.631 1.00 0.00 H new ATOM 0 HB2 TYR A 44 7.086 -0.296 2.954 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.557 -1.119 2.723 1.00 0.00 H new ATOM 0 HD1 TYR A 44 4.946 -3.001 4.389 1.00 0.00 H new ATOM 0 HD2 TYR A 44 8.091 -0.215 5.102 1.00 0.00 H new ATOM 0 HE1 TYR A 44 4.866 -3.526 6.786 1.00 0.00 H new ATOM 0 HE2 TYR A 44 8.016 -0.742 7.498 1.00 0.00 H new ATOM 0 HH TYR A 44 7.065 -1.926 9.102 1.00 0.00 H new ATOM 628 N ILE A 45 5.443 -3.771 1.618 1.00 0.00 N ATOM 629 CA ILE A 45 4.641 -4.988 1.635 1.00 0.00 C ATOM 630 C ILE A 45 5.376 -6.140 0.958 1.00 0.00 C ATOM 631 O ILE A 45 5.613 -7.182 1.569 1.00 0.00 O ATOM 632 CB ILE A 45 3.285 -4.778 0.937 1.00 0.00 C ATOM 633 CG1 ILE A 45 2.474 -3.703 1.663 1.00 0.00 C ATOM 634 CG2 ILE A 45 2.510 -6.086 0.881 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.720 -2.305 1.140 1.00 0.00 C ATOM 0 H ILE A 45 5.097 -3.047 0.988 1.00 0.00 H new ATOM 0 HA ILE A 45 4.467 -5.237 2.682 1.00 0.00 H new ATOM 0 HB ILE A 45 3.467 -4.442 -0.084 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.413 -3.935 1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 45 2.716 -3.733 2.725 1.00 0.00 H new ATOM 0 HG21 ILE A 45 1.554 -5.921 0.385 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.085 -6.826 0.324 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.335 -6.449 1.894 1.00 0.00 H new ATOM 0 HD11 ILE A 45 2.112 -1.595 1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.774 -2.053 1.257 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.451 -2.259 0.085 1.00 0.00 H new