USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 480 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 Set 1.1: A 10 TYR OH : rot 180:sc= -0.0248 USER MOD Set 1.2: A 53 GLN : amide:sc= -0.887 X(o=-0.91,f=-1.3) USER MOD Set 2.1: A 24 THR OG1 : rot 92:sc= -0.193 USER MOD Set 2.2: A 40 HIS : no HE2:sc= -3.94! C(o=-6.5!,f=-6.6!) USER MOD Set 2.3: A 46 SER OG : rot -144:sc= -2.38! USER MOD Set 3.1: A 26 GLN :FLIP amide:sc= -3.14! C(o=-5.7!,f=-3.3!) USER MOD Set 3.2: A 32 CYS SG : rot -119:sc= -0.165 USER MOD Single : A 12 GLN : amide:sc= -0.0974 K(o=-0.097,f=-1.4!) USER MOD Single : A 13 THR OG1 : rot 39:sc= 0.334 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -2.12 K(o=-2.1,f=-3.7) USER MOD Single : A 41 THR OG1 : rot -31:sc= -1.15 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= -0.738 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN :FLIP amide:sc= -0.124 F(o=-1.6!,f=-0.12) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.53 K(o=-0.53,f=-2.8!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.080 4.676 -7.389 1.00 0.00 N ATOM 123 CA TYR A 10 -6.219 4.409 -5.942 1.00 0.00 C ATOM 124 C TYR A 10 -6.867 3.043 -5.712 1.00 0.00 C ATOM 125 O TYR A 10 -7.510 2.469 -6.593 1.00 0.00 O ATOM 126 CB TYR A 10 -7.051 5.516 -5.288 1.00 0.00 C ATOM 127 CG TYR A 10 -7.006 5.484 -3.757 1.00 0.00 C ATOM 128 CD1 TYR A 10 -5.824 5.916 -3.105 1.00 0.00 C ATOM 129 CD2 TYR A 10 -8.141 5.054 -3.037 1.00 0.00 C ATOM 130 CE1 TYR A 10 -5.798 5.925 -1.698 1.00 0.00 C ATOM 131 CE2 TYR A 10 -8.100 5.057 -1.627 1.00 0.00 C ATOM 132 CZ TYR A 10 -6.934 5.496 -0.978 1.00 0.00 C ATOM 133 OH TYR A 10 -6.847 5.378 0.373 1.00 0.00 O ATOM 0 HA TYR A 10 -5.229 4.397 -5.486 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.691 6.485 -5.635 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.086 5.425 -5.616 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.963 6.231 -3.675 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.029 4.727 -3.558 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.915 6.258 -1.173 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.954 4.726 -1.054 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.707 5.074 0.731 1.00 0.00 H new ATOM 143 N ILE A 11 -6.639 2.521 -4.520 1.00 0.00 N ATOM 144 CA ILE A 11 -7.207 1.225 -4.118 1.00 0.00 C ATOM 145 C ILE A 11 -8.729 1.357 -4.011 1.00 0.00 C ATOM 146 O ILE A 11 -9.299 1.627 -2.962 1.00 0.00 O ATOM 147 CB ILE A 11 -6.525 0.673 -2.865 1.00 0.00 C ATOM 148 CG1 ILE A 11 -6.939 -0.776 -2.612 1.00 0.00 C ATOM 149 CG2 ILE A 11 -6.807 1.507 -1.597 1.00 0.00 C ATOM 150 CD1 ILE A 11 -6.911 -1.684 -3.845 1.00 0.00 C ATOM 0 H ILE A 11 -6.065 2.968 -3.805 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.006 0.473 -4.881 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.455 0.729 -3.065 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.280 -1.199 -1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.947 -0.783 -2.198 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.293 1.060 -0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.447 2.525 -1.744 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.880 1.525 -1.405 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.220 -2.690 -3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.593 -1.293 -4.600 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.900 -1.716 -4.251 1.00 0.00 H new ATOM 162 N GLN A 12 -9.355 1.113 -5.152 1.00 0.00 N ATOM 163 CA GLN A 12 -10.822 1.168 -5.250 1.00 0.00 C ATOM 164 C GLN A 12 -11.475 0.173 -4.269 1.00 0.00 C ATOM 165 O GLN A 12 -12.645 0.321 -3.925 1.00 0.00 O ATOM 166 CB GLN A 12 -11.260 0.915 -6.689 1.00 0.00 C ATOM 167 CG GLN A 12 -10.912 -0.496 -7.165 1.00 0.00 C ATOM 168 CD GLN A 12 -10.689 -0.585 -8.669 1.00 0.00 C ATOM 169 OE1 GLN A 12 -10.546 0.380 -9.403 1.00 0.00 O ATOM 170 NE2 GLN A 12 -10.575 -1.802 -9.142 1.00 0.00 N ATOM 0 H GLN A 12 -8.881 0.875 -6.024 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.159 2.165 -4.967 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -12.336 1.068 -6.771 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.784 1.644 -7.344 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -10.013 -0.834 -6.650 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.716 -1.176 -6.883 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -10.696 -2.603 -8.523 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.365 -1.948 -10.130 1.00 0.00 H new ATOM 179 N THR A 13 -10.676 -0.812 -3.850 1.00 0.00 N ATOM 180 CA THR A 13 -11.073 -1.864 -2.914 1.00 0.00 C ATOM 181 C THR A 13 -9.908 -2.312 -2.028 1.00 0.00 C ATOM 182 O THR A 13 -9.044 -3.044 -2.489 1.00 0.00 O ATOM 183 CB THR A 13 -11.789 -2.996 -3.656 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.159 -2.627 -3.578 1.00 0.00 O ATOM 185 CG2 THR A 13 -11.614 -4.429 -3.134 1.00 0.00 C ATOM 0 H THR A 13 -9.709 -0.901 -4.162 1.00 0.00 H new ATOM 0 HA THR A 13 -11.801 -1.461 -2.211 1.00 0.00 H new ATOM 0 HB THR A 13 -11.355 -3.070 -4.653 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.243 -1.657 -3.685 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.180 -5.117 -3.762 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.558 -4.699 -3.160 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.979 -4.490 -2.109 1.00 0.00 H new ATOM 193 N PRO A 14 -9.921 -1.898 -0.758 1.00 0.00 N ATOM 194 CA PRO A 14 -8.901 -2.315 0.198 1.00 0.00 C ATOM 195 C PRO A 14 -9.012 -3.785 0.610 1.00 0.00 C ATOM 196 O PRO A 14 -9.930 -4.168 1.333 1.00 0.00 O ATOM 197 CB PRO A 14 -9.066 -1.362 1.377 1.00 0.00 C ATOM 198 CG PRO A 14 -10.425 -0.695 1.265 1.00 0.00 C ATOM 199 CD PRO A 14 -10.875 -0.945 -0.168 1.00 0.00 C ATOM 0 HA PRO A 14 -7.905 -2.259 -0.240 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.986 -1.906 2.318 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.274 -0.613 1.373 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.131 -1.118 1.979 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.359 0.372 1.476 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.887 -1.349 -0.190 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.891 -0.014 -0.735 1.00 0.00 H new ATOM 207 N LEU A 15 -8.106 -4.594 0.078 1.00 0.00 N ATOM 208 CA LEU A 15 -8.135 -6.051 0.323 1.00 0.00 C ATOM 209 C LEU A 15 -7.254 -6.461 1.512 1.00 0.00 C ATOM 210 O LEU A 15 -6.411 -5.675 1.928 1.00 0.00 O ATOM 211 CB LEU A 15 -7.824 -6.838 -0.959 1.00 0.00 C ATOM 212 CG LEU A 15 -6.701 -6.289 -1.843 1.00 0.00 C ATOM 213 CD1 LEU A 15 -6.109 -7.470 -2.595 1.00 0.00 C ATOM 214 CD2 LEU A 15 -7.241 -5.299 -2.861 1.00 0.00 C ATOM 0 H LEU A 15 -7.343 -4.281 -0.523 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.152 -6.315 0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.568 -7.860 -0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.734 -6.890 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.963 -5.779 -1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.302 -7.123 -3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.718 -8.196 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.883 -7.939 -3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.422 -4.925 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.974 -5.795 -3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.715 -4.466 -2.342 1.00 0.00 H new ATOM 226 N PRO A 16 -7.466 -7.592 2.178 1.00 0.00 N ATOM 227 CA PRO A 16 -6.633 -7.944 3.340 1.00 0.00 C ATOM 228 C PRO A 16 -5.204 -8.277 2.895 1.00 0.00 C ATOM 229 O PRO A 16 -5.016 -8.862 1.830 1.00 0.00 O ATOM 230 CB PRO A 16 -7.342 -9.146 3.978 1.00 0.00 C ATOM 231 CG PRO A 16 -8.196 -9.758 2.876 1.00 0.00 C ATOM 232 CD PRO A 16 -8.475 -8.627 1.883 1.00 0.00 C ATOM 0 HA PRO A 16 -6.530 -7.126 4.053 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.620 -9.868 4.360 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.957 -8.834 4.822 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.675 -10.583 2.391 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.125 -10.161 3.280 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.390 -8.977 0.854 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.486 -8.237 2.005 1.00 0.00 H new ATOM 240 N SER A 17 -4.233 -7.966 3.753 1.00 0.00 N ATOM 241 CA SER A 17 -2.814 -8.281 3.517 1.00 0.00 C ATOM 242 C SER A 17 -2.554 -9.771 3.229 1.00 0.00 C ATOM 243 O SER A 17 -1.611 -10.111 2.534 1.00 0.00 O ATOM 244 CB SER A 17 -1.883 -7.859 4.658 1.00 0.00 C ATOM 245 OG SER A 17 -2.001 -8.788 5.744 1.00 0.00 O ATOM 0 H SER A 17 -4.404 -7.486 4.637 1.00 0.00 H new ATOM 0 HA SER A 17 -2.583 -7.690 2.630 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.852 -7.825 4.306 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.138 -6.855 4.996 1.00 0.00 H new ATOM 0 HG SER A 17 -1.404 -8.518 6.472 1.00 0.00 H new ATOM 251 N ARG A 18 -3.539 -10.598 3.580 1.00 0.00 N ATOM 252 CA ARG A 18 -3.577 -12.036 3.271 1.00 0.00 C ATOM 253 C ARG A 18 -3.575 -12.315 1.749 1.00 0.00 C ATOM 254 O ARG A 18 -3.314 -13.434 1.306 1.00 0.00 O ATOM 255 CB ARG A 18 -4.810 -12.642 3.920 1.00 0.00 C ATOM 256 CG ARG A 18 -4.523 -14.109 4.232 1.00 0.00 C ATOM 257 CD ARG A 18 -5.748 -14.781 4.850 1.00 0.00 C ATOM 258 NE ARG A 18 -6.176 -15.903 3.997 1.00 0.00 N ATOM 259 CZ ARG A 18 -7.033 -16.855 4.360 1.00 0.00 C ATOM 260 NH1 ARG A 18 -7.584 -16.864 5.572 1.00 0.00 N ATOM 261 NH2 ARG A 18 -7.353 -17.815 3.510 1.00 0.00 N ATOM 0 H ARG A 18 -4.357 -10.282 4.101 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.673 -12.495 3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.061 -12.103 4.833 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.669 -12.558 3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.238 -14.631 3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.678 -14.181 4.917 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.512 -15.141 5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.558 -14.059 4.954 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.786 -15.955 3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.352 -16.132 6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.238 -17.603 5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.943 -17.827 2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.010 -18.544 3.788 1.00 0.00 H new ATOM 275 N ALA A 19 -3.900 -11.292 0.961 1.00 0.00 N ATOM 276 CA ALA A 19 -3.875 -11.326 -0.511 1.00 0.00 C ATOM 277 C ALA A 19 -2.720 -10.500 -1.105 1.00 0.00 C ATOM 278 O ALA A 19 -2.469 -10.533 -2.307 1.00 0.00 O ATOM 279 CB ALA A 19 -5.231 -10.820 -1.018 1.00 0.00 C ATOM 0 H ALA A 19 -4.197 -10.390 1.333 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.701 -12.351 -0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.240 -10.835 -2.108 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.024 -11.464 -0.640 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.393 -9.801 -0.667 1.00 0.00 H new ATOM 285 N ILE A 20 -2.004 -9.789 -0.229 1.00 0.00 N ATOM 286 CA ILE A 20 -0.861 -8.956 -0.595 1.00 0.00 C ATOM 287 C ILE A 20 0.409 -9.811 -0.528 1.00 0.00 C ATOM 288 O ILE A 20 0.873 -10.213 0.540 1.00 0.00 O ATOM 289 CB ILE A 20 -0.814 -7.703 0.292 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.889 -6.697 -0.123 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.570 -7.029 0.307 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.364 -7.055 0.102 1.00 0.00 C ATOM 0 H ILE A 20 -2.208 -9.778 0.770 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.951 -8.590 -1.618 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.015 -8.042 1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.691 -5.765 0.407 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.757 -6.493 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.540 -6.150 0.951 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.313 -7.731 0.686 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.839 -6.728 -0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.994 -6.236 -0.246 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.607 -7.961 -0.453 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.540 -7.222 1.165 1.00 0.00 H new ATOM 304 N VAL A 21 0.931 -10.038 -1.725 1.00 0.00 N ATOM 305 CA VAL A 21 2.196 -10.782 -1.886 1.00 0.00 C ATOM 306 C VAL A 21 3.411 -9.866 -1.654 1.00 0.00 C ATOM 307 O VAL A 21 4.393 -10.266 -1.023 1.00 0.00 O ATOM 308 CB VAL A 21 2.162 -11.513 -3.250 1.00 0.00 C ATOM 309 CG1 VAL A 21 3.076 -10.985 -4.361 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.488 -12.986 -3.002 1.00 0.00 C ATOM 0 H VAL A 21 0.510 -9.725 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 21 2.306 -11.552 -1.122 1.00 0.00 H new ATOM 0 HB VAL A 21 1.158 -11.336 -3.635 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.947 -11.592 -5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.817 -9.950 -4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.114 -11.037 -4.033 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.471 -13.527 -3.948 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.478 -13.069 -2.554 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.747 -13.414 -2.326 1.00 0.00 H new ATOM 320 N GLY A 22 3.317 -8.677 -2.232 1.00 0.00 N ATOM 321 CA GLY A 22 4.395 -7.681 -2.213 1.00 0.00 C ATOM 322 C GLY A 22 3.756 -6.301 -2.214 1.00 0.00 C ATOM 323 O GLY A 22 2.531 -6.166 -2.259 1.00 0.00 O ATOM 0 H GLY A 22 2.485 -8.367 -2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.020 -7.812 -1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.042 -7.802 -3.082 1.00 0.00 H new ATOM 327 N PHE A 23 4.624 -5.323 -1.992 1.00 0.00 N ATOM 328 CA PHE A 23 4.260 -3.898 -1.921 1.00 0.00 C ATOM 329 C PHE A 23 5.481 -3.010 -1.680 1.00 0.00 C ATOM 330 O PHE A 23 6.534 -3.497 -1.266 1.00 0.00 O ATOM 331 CB PHE A 23 3.187 -3.617 -0.876 1.00 0.00 C ATOM 332 CG PHE A 23 3.656 -3.952 0.520 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.768 -5.297 0.955 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.997 -2.855 1.327 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.250 -5.566 2.234 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.450 -3.131 2.616 1.00 0.00 C ATOM 337 CZ PHE A 23 4.592 -4.465 3.055 1.00 0.00 C ATOM 0 H PHE A 23 5.620 -5.492 -1.853 1.00 0.00 H new ATOM 0 HA PHE A 23 3.841 -3.650 -2.896 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.904 -2.565 -0.921 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.294 -4.198 -1.108 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.482 -6.106 0.300 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.912 -1.841 0.965 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.359 -6.581 2.587 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.694 -2.318 3.284 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.973 -4.651 4.048 1.00 0.00 H new ATOM 347 N THR A 24 5.246 -1.712 -1.820 1.00 0.00 N ATOM 348 CA THR A 24 6.295 -0.700 -1.643 1.00 0.00 C ATOM 349 C THR A 24 5.669 0.599 -1.129 1.00 0.00 C ATOM 350 O THR A 24 4.441 0.755 -1.048 1.00 0.00 O ATOM 351 CB THR A 24 7.050 -0.511 -2.975 1.00 0.00 C ATOM 352 OG1 THR A 24 7.084 -1.740 -3.698 1.00 0.00 O ATOM 353 CG2 THR A 24 8.496 -0.067 -2.724 1.00 0.00 C ATOM 0 H THR A 24 4.332 -1.327 -2.058 1.00 0.00 H new ATOM 0 HA THR A 24 7.023 -1.024 -0.899 1.00 0.00 H new ATOM 0 HB THR A 24 6.525 0.253 -3.547 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.313 -1.786 -4.301 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.008 0.060 -3.678 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.497 0.879 -2.183 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.012 -0.824 -2.133 1.00 0.00 H new ATOM 361 N ARG A 25 6.543 1.497 -0.711 1.00 0.00 N ATOM 362 CA ARG A 25 6.134 2.806 -0.174 1.00 0.00 C ATOM 363 C ARG A 25 6.153 3.866 -1.281 1.00 0.00 C ATOM 364 O ARG A 25 7.073 3.928 -2.095 1.00 0.00 O ATOM 365 CB ARG A 25 7.099 3.222 0.940 1.00 0.00 C ATOM 366 CG ARG A 25 6.981 2.316 2.174 1.00 0.00 C ATOM 367 CD ARG A 25 5.832 2.756 3.086 1.00 0.00 C ATOM 368 NE ARG A 25 6.356 2.918 4.452 1.00 0.00 N ATOM 369 CZ ARG A 25 6.983 3.989 4.938 1.00 0.00 C ATOM 370 NH1 ARG A 25 7.186 5.073 4.197 1.00 0.00 N ATOM 371 NH2 ARG A 25 7.433 3.999 6.188 1.00 0.00 N ATOM 0 H ARG A 25 7.553 1.352 -0.729 1.00 0.00 H new ATOM 0 HA ARG A 25 5.122 2.724 0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.122 3.190 0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.897 4.254 1.228 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.820 1.286 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.917 2.335 2.732 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.404 3.693 2.731 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.033 2.015 3.072 1.00 0.00 H new ATOM 0 HE ARG A 25 6.226 2.133 5.090 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.859 5.099 3.231 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.669 5.879 4.594 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.300 3.182 6.785 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.912 4.823 6.551 1.00 0.00 H new ATOM 385 N GLN A 26 5.110 4.684 -1.280 1.00 0.00 N ATOM 386 CA GLN A 26 4.991 5.783 -2.246 1.00 0.00 C ATOM 387 C GLN A 26 4.940 7.113 -1.495 1.00 0.00 C ATOM 388 O GLN A 26 4.053 7.385 -0.690 1.00 0.00 O ATOM 389 CB GLN A 26 3.715 5.656 -3.077 1.00 0.00 C ATOM 390 CG GLN A 26 3.711 6.581 -4.290 1.00 0.00 C ATOM 391 CD GLN A 26 2.290 6.737 -4.827 1.00 0.00 C ATOM 392 OE1 GLN A 26 1.439 7.267 -3.984 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 1.937 6.422 -5.956 1.00 0.00 N flip ATOM 0 H GLN A 26 4.332 4.613 -0.625 1.00 0.00 H new ATOM 0 HA GLN A 26 5.854 5.741 -2.910 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.604 4.624 -3.411 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.853 5.882 -2.449 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.113 7.556 -4.015 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.359 6.177 -5.067 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.608 6.010 -6.604 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.971 6.572 -6.249 1.00 0.00 H new ATOM 402 N MET A 27 5.898 7.937 -1.883 1.00 0.00 N ATOM 403 CA MET A 27 6.051 9.298 -1.340 1.00 0.00 C ATOM 404 C MET A 27 5.050 10.241 -2.009 1.00 0.00 C ATOM 405 O MET A 27 4.523 9.981 -3.092 1.00 0.00 O ATOM 406 CB MET A 27 7.479 9.770 -1.603 1.00 0.00 C ATOM 407 CG MET A 27 8.537 8.814 -1.054 1.00 0.00 C ATOM 408 SD MET A 27 10.174 9.096 -1.817 1.00 0.00 S ATOM 409 CE MET A 27 10.336 7.581 -2.737 1.00 0.00 C ATOM 0 H MET A 27 6.598 7.692 -2.583 1.00 0.00 H new ATOM 0 HA MET A 27 5.857 9.296 -0.267 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.625 9.886 -2.677 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.619 10.753 -1.154 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.614 8.939 0.026 1.00 0.00 H new ATOM 0 HG3 MET A 27 8.225 7.785 -1.234 1.00 0.00 H new ATOM 0 HE1 MET A 27 11.286 7.579 -3.271 1.00 0.00 H new ATOM 0 HE2 MET A 27 10.303 6.734 -2.052 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.518 7.501 -3.453 1.00 0.00 H new ATOM 419 N ALA A 28 4.842 11.372 -1.339 1.00 0.00 N ATOM 420 CA ALA A 28 3.946 12.437 -1.801 1.00 0.00 C ATOM 421 C ALA A 28 4.751 13.561 -2.464 1.00 0.00 C ATOM 422 O ALA A 28 5.512 14.257 -1.798 1.00 0.00 O ATOM 423 CB ALA A 28 3.226 13.008 -0.575 1.00 0.00 C ATOM 0 H ALA A 28 5.295 11.580 -0.449 1.00 0.00 H new ATOM 0 HA ALA A 28 3.239 12.034 -2.526 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.551 13.804 -0.888 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.654 12.218 -0.088 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.960 13.408 0.124 1.00 0.00 H new ATOM 429 N ASP A 29 4.711 13.560 -3.792 1.00 0.00 N ATOM 430 CA ASP A 29 5.414 14.545 -4.635 1.00 0.00 C ATOM 431 C ASP A 29 5.177 14.312 -6.122 1.00 0.00 C ATOM 432 O ASP A 29 4.828 15.232 -6.841 1.00 0.00 O ATOM 433 CB ASP A 29 6.935 14.553 -4.415 1.00 0.00 C ATOM 434 CG ASP A 29 7.441 15.806 -3.699 1.00 0.00 C ATOM 435 OD1 ASP A 29 6.627 16.685 -3.359 1.00 0.00 O ATOM 436 OD2 ASP A 29 8.684 15.871 -3.576 1.00 0.00 O ATOM 0 H ASP A 29 4.185 12.870 -4.329 1.00 0.00 H new ATOM 0 HA ASP A 29 4.994 15.503 -4.328 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.215 13.674 -3.834 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.434 14.469 -5.380 1.00 0.00 H new ATOM 442 N GLU A 30 5.510 13.089 -6.546 1.00 0.00 N ATOM 443 CA GLU A 30 5.410 12.672 -7.958 1.00 0.00 C ATOM 444 C GLU A 30 3.954 12.760 -8.452 1.00 0.00 C ATOM 445 O GLU A 30 3.165 13.573 -7.965 1.00 0.00 O ATOM 446 CB GLU A 30 6.032 11.272 -8.063 1.00 0.00 C ATOM 447 CG GLU A 30 6.727 11.123 -9.422 1.00 0.00 C ATOM 448 CD GLU A 30 7.989 10.271 -9.327 1.00 0.00 C ATOM 449 OE1 GLU A 30 8.694 10.382 -8.299 1.00 0.00 O ATOM 450 OE2 GLU A 30 8.238 9.537 -10.308 1.00 0.00 O ATOM 0 H GLU A 30 5.856 12.357 -5.925 1.00 0.00 H new ATOM 0 HA GLU A 30 5.961 13.339 -8.620 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.750 11.120 -7.257 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.261 10.510 -7.951 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.037 10.671 -10.135 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.984 12.109 -9.808 1.00 0.00 H new ATOM 457 N ALA A 31 3.545 11.849 -9.327 1.00 0.00 N ATOM 458 CA ALA A 31 2.148 11.733 -9.793 1.00 0.00 C ATOM 459 C ALA A 31 1.140 11.718 -8.646 1.00 0.00 C ATOM 460 O ALA A 31 0.022 12.220 -8.762 1.00 0.00 O ATOM 461 CB ALA A 31 1.999 10.463 -10.647 1.00 0.00 C ATOM 0 H ALA A 31 4.171 11.159 -9.743 1.00 0.00 H new ATOM 0 HA ALA A 31 1.928 12.618 -10.390 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.969 10.375 -10.992 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.666 10.523 -11.507 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.257 9.589 -10.048 1.00 0.00 H new ATOM 467 N CYS A 32 1.602 11.289 -7.472 1.00 0.00 N ATOM 468 CA CYS A 32 0.844 11.374 -6.219 1.00 0.00 C ATOM 469 C CYS A 32 1.339 12.554 -5.392 1.00 0.00 C ATOM 470 O CYS A 32 2.538 12.691 -5.150 1.00 0.00 O ATOM 471 CB CYS A 32 1.040 10.082 -5.437 1.00 0.00 C ATOM 472 SG CYS A 32 -0.223 9.777 -4.149 1.00 0.00 S ATOM 0 H CYS A 32 2.524 10.867 -7.360 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.214 11.518 -6.439 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.038 9.245 -6.136 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.023 10.102 -4.967 1.00 0.00 H new ATOM 0 HG CYS A 32 0.350 9.725 -2.983 1.00 0.00 H new ATOM 477 N ASP A 33 0.375 13.295 -4.876 1.00 0.00 N ATOM 478 CA ASP A 33 0.640 14.420 -3.945 1.00 0.00 C ATOM 479 C ASP A 33 0.486 13.977 -2.487 1.00 0.00 C ATOM 480 O ASP A 33 0.588 14.773 -1.550 1.00 0.00 O ATOM 481 CB ASP A 33 -0.325 15.572 -4.250 1.00 0.00 C ATOM 482 CG ASP A 33 -0.054 16.884 -3.497 1.00 0.00 C ATOM 483 OD1 ASP A 33 -0.959 17.745 -3.567 1.00 0.00 O ATOM 484 OD2 ASP A 33 1.031 17.016 -2.900 1.00 0.00 O ATOM 0 H ASP A 33 -0.614 13.150 -5.078 1.00 0.00 H new ATOM 0 HA ASP A 33 1.668 14.755 -4.087 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.293 15.775 -5.320 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.338 15.244 -4.018 1.00 0.00 H new ATOM 490 N ILE A 34 0.107 12.714 -2.308 1.00 0.00 N ATOM 491 CA ILE A 34 -0.170 12.160 -0.987 1.00 0.00 C ATOM 492 C ILE A 34 0.634 10.849 -0.871 1.00 0.00 C ATOM 493 O ILE A 34 1.234 10.345 -1.823 1.00 0.00 O ATOM 494 CB ILE A 34 -1.693 12.028 -0.715 1.00 0.00 C ATOM 495 CG1 ILE A 34 -2.268 10.695 -1.206 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.466 13.271 -1.231 1.00 0.00 C ATOM 497 CD1 ILE A 34 -3.801 10.565 -1.276 1.00 0.00 C ATOM 0 H ILE A 34 -0.016 12.049 -3.072 1.00 0.00 H new ATOM 0 HA ILE A 34 0.157 12.833 -0.194 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.833 12.007 0.366 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.868 10.503 -2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.893 9.906 -0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.530 13.149 -1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.099 14.164 -0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.313 13.375 -2.305 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.066 9.572 -1.639 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.224 10.713 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.199 11.318 -1.956 1.00 0.00 H new ATOM 509 N ASN A 35 0.682 10.345 0.342 1.00 0.00 N ATOM 510 CA ASN A 35 1.288 9.039 0.608 1.00 0.00 C ATOM 511 C ASN A 35 0.330 7.916 0.186 1.00 0.00 C ATOM 512 O ASN A 35 -0.897 8.020 0.313 1.00 0.00 O ATOM 513 CB ASN A 35 1.640 9.024 2.095 1.00 0.00 C ATOM 514 CG ASN A 35 0.459 9.380 3.018 1.00 0.00 C ATOM 515 OD1 ASN A 35 -0.688 9.549 2.644 1.00 0.00 O ATOM 516 ND2 ASN A 35 0.763 9.513 4.286 1.00 0.00 N ATOM 0 H ASN A 35 0.310 10.813 1.168 1.00 0.00 H new ATOM 0 HA ASN A 35 2.195 8.870 0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 35 2.011 8.034 2.361 1.00 0.00 H new ATOM 0 HB3 ASN A 35 2.453 9.728 2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 35 0.039 9.758 4.961 1.00 0.00 H new ATOM 0 HD22 ASN A 35 1.724 9.371 4.598 1.00 0.00 H new ATOM 523 N ALA A 36 0.890 6.922 -0.485 1.00 0.00 N ATOM 524 CA ALA A 36 0.145 5.715 -0.878 1.00 0.00 C ATOM 525 C ALA A 36 1.018 4.474 -0.806 1.00 0.00 C ATOM 526 O ALA A 36 2.242 4.554 -0.680 1.00 0.00 O ATOM 527 CB ALA A 36 -0.527 5.840 -2.247 1.00 0.00 C ATOM 0 H ALA A 36 1.868 6.919 -0.776 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.660 5.609 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.059 4.917 -2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.232 6.671 -2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.231 6.021 -3.009 1.00 0.00 H new ATOM 533 N ILE A 37 0.361 3.334 -0.707 1.00 0.00 N ATOM 534 CA ILE A 37 1.055 2.051 -0.535 1.00 0.00 C ATOM 535 C ILE A 37 0.896 1.278 -1.821 1.00 0.00 C ATOM 536 O ILE A 37 -0.224 0.872 -2.139 1.00 0.00 O ATOM 537 CB ILE A 37 0.514 1.272 0.668 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.614 2.146 1.928 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.138 -0.111 0.847 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.934 2.895 2.162 1.00 0.00 C ATOM 0 H ILE A 37 -0.656 3.260 -0.742 1.00 0.00 H new ATOM 0 HA ILE A 37 2.112 2.218 -0.326 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.536 1.053 0.475 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.190 2.882 1.893 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.428 1.511 2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.702 -0.597 1.720 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.944 -0.715 -0.039 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.214 -0.009 0.989 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.867 3.472 3.085 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.750 2.177 2.242 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.123 3.569 1.326 1.00 0.00 H new ATOM 552 N ILE A 38 2.017 1.260 -2.519 1.00 0.00 N ATOM 553 CA ILE A 38 2.148 0.569 -3.804 1.00 0.00 C ATOM 554 C ILE A 38 2.105 -0.951 -3.568 1.00 0.00 C ATOM 555 O ILE A 38 3.132 -1.611 -3.552 1.00 0.00 O ATOM 556 CB ILE A 38 3.420 1.068 -4.514 1.00 0.00 C ATOM 557 CG1 ILE A 38 3.292 2.534 -4.914 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.702 0.291 -5.792 1.00 0.00 C ATOM 559 CD1 ILE A 38 4.656 3.149 -5.229 1.00 0.00 C ATOM 0 H ILE A 38 2.872 1.725 -2.214 1.00 0.00 H new ATOM 0 HA ILE A 38 1.317 0.794 -4.472 1.00 0.00 H new ATOM 0 HB ILE A 38 4.230 0.926 -3.798 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.643 2.619 -5.786 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.817 3.092 -4.107 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.608 0.676 -6.260 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.837 -0.764 -5.554 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.863 0.403 -6.479 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.528 4.194 -5.510 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.296 3.086 -4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.119 2.606 -6.053 1.00 0.00 H new ATOM 571 N PHE A 39 0.920 -1.452 -3.263 1.00 0.00 N ATOM 572 CA PHE A 39 0.626 -2.880 -3.120 1.00 0.00 C ATOM 573 C PHE A 39 0.902 -3.645 -4.402 1.00 0.00 C ATOM 574 O PHE A 39 0.786 -3.109 -5.493 1.00 0.00 O ATOM 575 CB PHE A 39 -0.807 -3.151 -2.699 1.00 0.00 C ATOM 576 CG PHE A 39 -0.965 -2.975 -1.206 1.00 0.00 C ATOM 577 CD1 PHE A 39 -0.235 -3.840 -0.373 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.849 -2.018 -0.677 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.426 -3.780 1.014 1.00 0.00 C ATOM 580 CE2 PHE A 39 -2.008 -1.950 0.724 1.00 0.00 C ATOM 581 CZ PHE A 39 -1.330 -2.844 1.566 1.00 0.00 C ATOM 0 H PHE A 39 0.104 -0.861 -3.101 1.00 0.00 H new ATOM 0 HA PHE A 39 1.293 -3.227 -2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.480 -2.473 -3.224 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.090 -4.165 -2.983 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.466 -4.544 -0.797 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.394 -1.350 -1.328 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.119 -4.450 1.662 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.659 -1.202 1.152 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.498 -2.817 2.632 1.00 0.00 H new ATOM 591 N HIS A 40 1.178 -4.927 -4.237 1.00 0.00 N ATOM 592 CA HIS A 40 1.495 -5.841 -5.344 1.00 0.00 C ATOM 593 C HIS A 40 0.947 -7.226 -4.988 1.00 0.00 C ATOM 594 O HIS A 40 1.663 -8.182 -4.697 1.00 0.00 O ATOM 595 CB HIS A 40 3.013 -5.930 -5.547 1.00 0.00 C ATOM 596 CG HIS A 40 3.651 -4.594 -5.878 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.258 -3.768 -6.828 1.00 0.00 N ATOM 598 CD2 HIS A 40 4.684 -4.048 -5.257 1.00 0.00 C ATOM 599 CE1 HIS A 40 4.067 -2.720 -6.807 1.00 0.00 C ATOM 600 NE2 HIS A 40 4.932 -2.867 -5.813 1.00 0.00 N ATOM 0 H HIS A 40 1.191 -5.378 -3.322 1.00 0.00 H new ATOM 0 HA HIS A 40 1.045 -5.473 -6.266 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.471 -6.330 -4.642 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.225 -6.636 -6.350 1.00 0.00 H new ATOM 0 HD1 HIS A 40 2.473 -3.911 -7.464 1.00 0.00 H new ATOM 0 HD2 HIS A 40 5.233 -4.488 -4.437 1.00 0.00 H new ATOM 0 HE1 HIS A 40 4.029 -1.883 -7.488 1.00 0.00 H new ATOM 609 N THR A 41 -0.361 -7.231 -4.805 1.00 0.00 N ATOM 610 CA THR A 41 -1.107 -8.462 -4.501 1.00 0.00 C ATOM 611 C THR A 41 -0.786 -9.551 -5.546 1.00 0.00 C ATOM 612 O THR A 41 -0.096 -9.335 -6.539 1.00 0.00 O ATOM 613 CB THR A 41 -2.607 -8.149 -4.488 1.00 0.00 C ATOM 614 OG1 THR A 41 -2.914 -7.816 -5.822 1.00 0.00 O ATOM 615 CG2 THR A 41 -2.960 -6.978 -3.581 1.00 0.00 C ATOM 0 H THR A 41 -0.942 -6.395 -4.860 1.00 0.00 H new ATOM 0 HA THR A 41 -0.812 -8.837 -3.521 1.00 0.00 H new ATOM 0 HB THR A 41 -3.170 -9.001 -4.106 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.135 -7.394 -6.241 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.036 -6.804 -3.613 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.660 -7.207 -2.558 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.438 -6.084 -3.921 1.00 0.00 H new ATOM 623 N LYS A 42 -1.298 -10.742 -5.295 1.00 0.00 N ATOM 624 CA LYS A 42 -1.051 -11.869 -6.210 1.00 0.00 C ATOM 625 C LYS A 42 -2.119 -11.995 -7.321 1.00 0.00 C ATOM 626 O LYS A 42 -2.029 -12.831 -8.212 1.00 0.00 O ATOM 627 CB LYS A 42 -0.905 -13.173 -5.424 1.00 0.00 C ATOM 628 CG LYS A 42 -2.182 -13.499 -4.650 1.00 0.00 C ATOM 629 CD LYS A 42 -2.494 -14.990 -4.769 1.00 0.00 C ATOM 630 CE LYS A 42 -3.927 -15.222 -4.286 1.00 0.00 C ATOM 631 NZ LYS A 42 -3.985 -16.533 -3.641 1.00 0.00 N ATOM 0 H LYS A 42 -1.877 -10.964 -4.485 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.112 -11.661 -6.723 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.673 -13.989 -6.108 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.068 -13.091 -4.731 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.062 -13.226 -3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.014 -12.912 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.384 -15.320 -5.802 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.793 -15.573 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.223 -14.441 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.622 -15.180 -5.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.953 -16.712 -3.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.715 -17.269 -4.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.329 -16.552 -2.834 1.00 0.00 H new ATOM 645 N LYS A 43 -3.139 -11.144 -7.212 1.00 0.00 N ATOM 646 CA LYS A 43 -4.257 -11.112 -8.165 1.00 0.00 C ATOM 647 C LYS A 43 -4.742 -9.669 -8.422 1.00 0.00 C ATOM 648 O LYS A 43 -5.938 -9.391 -8.579 1.00 0.00 O ATOM 649 CB LYS A 43 -5.341 -12.044 -7.634 1.00 0.00 C ATOM 650 CG LYS A 43 -6.256 -12.514 -8.767 1.00 0.00 C ATOM 651 CD LYS A 43 -6.943 -13.832 -8.397 1.00 0.00 C ATOM 652 CE LYS A 43 -8.372 -13.865 -8.919 1.00 0.00 C ATOM 653 NZ LYS A 43 -9.282 -13.431 -7.838 1.00 0.00 N ATOM 0 H LYS A 43 -3.217 -10.456 -6.463 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.945 -11.469 -9.147 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -4.881 -12.906 -7.151 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.930 -11.529 -6.875 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.007 -11.752 -8.974 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.675 -12.645 -9.680 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.381 -14.669 -8.812 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.944 -13.954 -7.314 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.473 -13.210 -9.784 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.630 -14.871 -9.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -10.263 -13.449 -8.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.188 -14.074 -7.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.036 -12.464 -7.544 1.00 0.00 H new ATOM 667 N ARG A 44 -3.778 -8.749 -8.447 1.00 0.00 N ATOM 668 CA ARG A 44 -4.016 -7.318 -8.725 1.00 0.00 C ATOM 669 C ARG A 44 -2.669 -6.634 -8.900 1.00 0.00 C ATOM 670 O ARG A 44 -1.735 -6.798 -8.115 1.00 0.00 O ATOM 671 CB ARG A 44 -4.774 -6.604 -7.597 1.00 0.00 C ATOM 672 CG ARG A 44 -6.152 -6.136 -8.018 1.00 0.00 C ATOM 673 CD ARG A 44 -6.986 -5.832 -6.769 1.00 0.00 C ATOM 674 NE ARG A 44 -8.394 -5.772 -7.201 1.00 0.00 N ATOM 675 CZ ARG A 44 -9.457 -6.051 -6.446 1.00 0.00 C ATOM 676 NH1 ARG A 44 -9.331 -6.433 -5.188 1.00 0.00 N ATOM 677 NH2 ARG A 44 -10.675 -5.964 -6.966 1.00 0.00 N ATOM 0 H ARG A 44 -2.797 -8.970 -8.274 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.631 -7.258 -9.623 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.869 -7.279 -6.746 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.191 -5.746 -7.261 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.072 -5.246 -8.641 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.641 -6.903 -8.619 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.846 -6.605 -6.013 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.679 -4.888 -6.320 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.571 -5.491 -8.165 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.404 -6.521 -4.772 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.161 -6.640 -4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.795 -5.685 -7.940 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.491 -6.177 -6.392 1.00 0.00 H new ATOM 691 N LYS A 45 -2.604 -5.906 -10.005 1.00 0.00 N ATOM 692 CA LYS A 45 -1.424 -5.082 -10.308 1.00 0.00 C ATOM 693 C LYS A 45 -1.144 -4.072 -9.177 1.00 0.00 C ATOM 694 O LYS A 45 -1.839 -4.042 -8.158 1.00 0.00 O ATOM 695 CB LYS A 45 -1.572 -4.376 -11.661 1.00 0.00 C ATOM 696 CG LYS A 45 -0.928 -5.246 -12.741 1.00 0.00 C ATOM 697 CD LYS A 45 -0.411 -4.395 -13.915 1.00 0.00 C ATOM 698 CE LYS A 45 1.094 -4.615 -14.076 1.00 0.00 C ATOM 699 NZ LYS A 45 1.522 -4.172 -15.412 1.00 0.00 N ATOM 0 H LYS A 45 -3.343 -5.863 -10.707 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.564 -5.748 -10.376 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.625 -4.210 -11.888 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.095 -3.397 -11.630 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.103 -5.813 -12.310 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.655 -5.971 -13.108 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.930 -4.669 -14.834 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.618 -3.340 -13.734 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.636 -4.062 -13.309 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.334 -5.669 -13.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.546 -4.324 -15.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.015 -4.718 -16.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.308 -3.161 -15.527 1.00 0.00 H new ATOM 713 N SER A 46 -0.109 -3.271 -9.386 1.00 0.00 N ATOM 714 CA SER A 46 0.303 -2.235 -8.424 1.00 0.00 C ATOM 715 C SER A 46 -0.900 -1.420 -7.921 1.00 0.00 C ATOM 716 O SER A 46 -1.672 -0.881 -8.704 1.00 0.00 O ATOM 717 CB SER A 46 1.318 -1.290 -9.050 1.00 0.00 C ATOM 718 OG SER A 46 1.892 -0.523 -8.001 1.00 0.00 O ATOM 0 H SER A 46 0.474 -3.313 -10.222 1.00 0.00 H new ATOM 0 HA SER A 46 0.757 -2.749 -7.577 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.088 -1.851 -9.580 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.837 -0.640 -9.781 1.00 0.00 H new ATOM 0 HG SER A 46 2.066 0.388 -8.319 1.00 0.00 H new ATOM 724 N VAL A 47 -1.164 -1.592 -6.639 1.00 0.00 N ATOM 725 CA VAL A 47 -2.312 -0.938 -5.995 1.00 0.00 C ATOM 726 C VAL A 47 -1.779 0.249 -5.191 1.00 0.00 C ATOM 727 O VAL A 47 -0.792 0.128 -4.501 1.00 0.00 O ATOM 728 CB VAL A 47 -3.077 -1.987 -5.177 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.651 -1.484 -3.854 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.132 -2.673 -6.058 1.00 0.00 C ATOM 0 H VAL A 47 -0.607 -2.176 -6.015 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.034 -0.535 -6.705 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.340 -2.727 -4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.173 -2.298 -3.351 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.841 -1.125 -3.219 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.350 -0.670 -4.047 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.670 -3.416 -5.469 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.834 -1.928 -6.432 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.641 -3.163 -6.899 1.00 0.00 H new ATOM 740 N CYS A 48 -2.547 1.324 -5.179 1.00 0.00 N ATOM 741 CA CYS A 48 -2.161 2.502 -4.389 1.00 0.00 C ATOM 742 C CYS A 48 -3.147 2.738 -3.247 1.00 0.00 C ATOM 743 O CYS A 48 -4.296 3.126 -3.446 1.00 0.00 O ATOM 744 CB CYS A 48 -1.964 3.756 -5.228 1.00 0.00 C ATOM 745 SG CYS A 48 -2.921 3.863 -6.782 1.00 0.00 S ATOM 0 H CYS A 48 -3.424 1.416 -5.691 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.184 2.279 -3.961 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.216 4.620 -4.613 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.905 3.838 -5.474 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.650 4.984 -7.382 1.00 0.00 H new ATOM 750 N ALA A 49 -2.671 2.500 -2.044 1.00 0.00 N ATOM 751 CA ALA A 49 -3.539 2.595 -0.871 1.00 0.00 C ATOM 752 C ALA A 49 -2.993 3.556 0.168 1.00 0.00 C ATOM 753 O ALA A 49 -1.917 3.355 0.707 1.00 0.00 O ATOM 754 CB ALA A 49 -3.682 1.197 -0.334 1.00 0.00 C ATOM 0 H ALA A 49 -1.704 2.243 -1.845 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.512 3.004 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.324 1.210 0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.126 0.558 -1.097 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.700 0.809 -0.062 1.00 0.00 H new ATOM 760 N ASP A 50 -3.729 4.609 0.447 1.00 0.00 N ATOM 761 CA ASP A 50 -3.242 5.646 1.380 1.00 0.00 C ATOM 762 C ASP A 50 -2.903 5.021 2.762 1.00 0.00 C ATOM 763 O ASP A 50 -3.697 4.199 3.248 1.00 0.00 O ATOM 764 CB ASP A 50 -4.300 6.735 1.502 1.00 0.00 C ATOM 765 CG ASP A 50 -3.747 8.102 1.900 1.00 0.00 C ATOM 766 OD1 ASP A 50 -4.106 9.032 1.155 1.00 0.00 O ATOM 767 OD2 ASP A 50 -3.126 8.210 2.973 1.00 0.00 O ATOM 0 H ASP A 50 -4.655 4.784 0.057 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.324 6.089 0.995 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.820 6.829 0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.040 6.426 2.240 1.00 0.00 H new ATOM 773 N PRO A 51 -1.728 5.333 3.318 1.00 0.00 N ATOM 774 CA PRO A 51 -1.244 4.838 4.616 1.00 0.00 C ATOM 775 C PRO A 51 -1.963 5.495 5.785 1.00 0.00 C ATOM 776 O PRO A 51 -1.386 6.145 6.656 1.00 0.00 O ATOM 777 CB PRO A 51 0.267 5.015 4.635 1.00 0.00 C ATOM 778 CG PRO A 51 0.520 6.145 3.650 1.00 0.00 C ATOM 779 CD PRO A 51 -0.671 6.142 2.699 1.00 0.00 C ATOM 0 HA PRO A 51 -1.473 3.779 4.738 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.626 5.268 5.633 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.779 4.101 4.334 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.606 7.101 4.166 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.453 5.990 3.108 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.021 7.159 2.520 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.388 5.728 1.731 1.00 0.00 H new ATOM 787 N LYS A 52 -3.267 5.278 5.761 1.00 0.00 N ATOM 788 CA LYS A 52 -4.183 5.773 6.800 1.00 0.00 C ATOM 789 C LYS A 52 -5.255 4.758 7.187 1.00 0.00 C ATOM 790 O LYS A 52 -6.265 5.055 7.820 1.00 0.00 O ATOM 791 CB LYS A 52 -4.795 7.130 6.384 1.00 0.00 C ATOM 792 CG LYS A 52 -5.285 7.281 4.942 1.00 0.00 C ATOM 793 CD LYS A 52 -6.323 6.249 4.474 1.00 0.00 C ATOM 794 CE LYS A 52 -7.385 6.910 3.604 1.00 0.00 C ATOM 795 NZ LYS A 52 -8.446 7.395 4.489 1.00 0.00 N ATOM 0 H LYS A 52 -3.732 4.752 5.021 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.589 5.927 7.701 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.636 7.335 7.046 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.049 7.904 6.567 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.714 8.277 4.827 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.422 7.227 4.278 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.828 5.456 3.913 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.794 5.781 5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.955 7.734 3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.785 6.199 2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.188 7.853 3.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.854 6.595 5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.050 8.083 5.161 1.00 0.00 H new ATOM 809 N GLN A 53 -5.027 3.530 6.734 1.00 0.00 N ATOM 810 CA GLN A 53 -5.958 2.422 6.967 1.00 0.00 C ATOM 811 C GLN A 53 -5.304 1.446 7.946 1.00 0.00 C ATOM 812 O GLN A 53 -4.090 1.502 8.146 1.00 0.00 O ATOM 813 CB GLN A 53 -6.253 1.720 5.650 1.00 0.00 C ATOM 814 CG GLN A 53 -6.532 2.676 4.490 1.00 0.00 C ATOM 815 CD GLN A 53 -7.886 2.483 3.812 1.00 0.00 C ATOM 816 OE1 GLN A 53 -8.868 2.044 4.374 1.00 0.00 O ATOM 817 NE2 GLN A 53 -7.890 2.784 2.529 1.00 0.00 N ATOM 0 H GLN A 53 -4.199 3.271 6.198 1.00 0.00 H new ATOM 0 HA GLN A 53 -6.895 2.793 7.382 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.406 1.085 5.390 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.114 1.064 5.783 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -6.469 3.700 4.858 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.747 2.557 3.743 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.046 3.151 2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.737 2.650 1.976 1.00 0.00 H new ATOM 826 N ASN A 54 -6.092 0.476 8.390 1.00 0.00 N ATOM 827 CA ASN A 54 -5.624 -0.607 9.281 1.00 0.00 C ATOM 828 C ASN A 54 -4.971 -1.759 8.505 1.00 0.00 C ATOM 829 O ASN A 54 -3.887 -2.196 8.860 1.00 0.00 O ATOM 830 CB ASN A 54 -6.770 -1.146 10.132 1.00 0.00 C ATOM 831 CG ASN A 54 -7.982 -1.502 9.270 1.00 0.00 C ATOM 832 OD1 ASN A 54 -8.767 -0.486 8.974 1.00 0.00 O flip ATOM 833 ND2 ASN A 54 -8.105 -2.573 8.688 1.00 0.00 N flip ATOM 0 H ASN A 54 -7.080 0.407 8.148 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.866 -0.169 9.931 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.437 -2.029 10.677 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -7.056 -0.401 10.875 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -7.493 -3.354 8.923 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -8.819 -2.683 7.968 1.00 0.00 H new ATOM 840 N TRP A 55 -5.526 -2.056 7.337 1.00 0.00 N ATOM 841 CA TRP A 55 -5.021 -3.119 6.450 1.00 0.00 C ATOM 842 C TRP A 55 -3.697 -2.698 5.802 1.00 0.00 C ATOM 843 O TRP A 55 -2.688 -3.386 5.893 1.00 0.00 O ATOM 844 CB TRP A 55 -6.078 -3.477 5.398 1.00 0.00 C ATOM 845 CG TRP A 55 -6.240 -2.424 4.291 1.00 0.00 C ATOM 846 CD1 TRP A 55 -6.936 -1.293 4.368 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.609 -2.441 3.060 1.00 0.00 C ATOM 848 NE1 TRP A 55 -6.770 -0.586 3.249 1.00 0.00 N ATOM 849 CE2 TRP A 55 -5.991 -1.258 2.398 1.00 0.00 C ATOM 850 CE3 TRP A 55 -4.951 -3.457 2.352 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -5.775 -1.115 1.006 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.816 -3.359 0.951 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.228 -2.186 0.284 1.00 0.00 C ATOM 0 H TRP A 55 -6.343 -1.569 6.968 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.824 -4.012 7.043 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -5.813 -4.431 4.942 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.038 -3.617 5.895 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.543 -0.993 5.209 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.178 0.332 3.070 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.549 -4.311 2.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.028 -0.192 0.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.398 -4.181 0.390 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.122 -2.112 -0.788 1.00 0.00 H new ATOM 864 N VAL A 56 -3.704 -1.451 5.318 1.00 0.00 N ATOM 865 CA VAL A 56 -2.515 -0.806 4.738 1.00 0.00 C ATOM 866 C VAL A 56 -1.409 -0.748 5.782 1.00 0.00 C ATOM 867 O VAL A 56 -0.343 -1.305 5.536 1.00 0.00 O ATOM 868 CB VAL A 56 -2.895 0.576 4.206 1.00 0.00 C ATOM 869 CG1 VAL A 56 -1.785 1.596 4.211 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.280 0.413 2.761 1.00 0.00 C ATOM 0 H VAL A 56 -4.534 -0.858 5.316 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.136 -1.385 3.896 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.684 0.939 4.865 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.157 2.541 3.815 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.432 1.744 5.231 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.962 1.241 3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.558 1.382 2.347 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.435 0.009 2.203 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.126 -0.270 2.685 1.00 0.00 H new ATOM 880 N LYS A 57 -1.675 -0.018 6.860 1.00 0.00 N ATOM 881 CA LYS A 57 -0.700 0.161 7.937 1.00 0.00 C ATOM 882 C LYS A 57 -0.189 -1.212 8.387 1.00 0.00 C ATOM 883 O LYS A 57 1.003 -1.326 8.581 1.00 0.00 O ATOM 884 CB LYS A 57 -1.238 0.940 9.144 1.00 0.00 C ATOM 885 CG LYS A 57 -2.156 0.109 10.047 1.00 0.00 C ATOM 886 CD LYS A 57 -2.587 0.783 11.340 1.00 0.00 C ATOM 887 CE LYS A 57 -1.485 0.701 12.383 1.00 0.00 C ATOM 888 NZ LYS A 57 -1.063 2.073 12.697 1.00 0.00 N ATOM 0 H LYS A 57 -2.561 0.463 7.014 1.00 0.00 H new ATOM 0 HA LYS A 57 0.110 0.766 7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.398 1.308 9.733 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.785 1.813 8.789 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.049 -0.157 9.481 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.647 -0.822 10.295 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.834 1.827 11.147 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.491 0.307 11.720 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.844 0.197 13.280 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.644 0.119 12.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -0.307 2.049 13.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.710 2.534 11.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.873 2.609 13.069 1.00 0.00 H new ATOM 902 N ARG A 58 -1.038 -2.238 8.402 1.00 0.00 N ATOM 903 CA ARG A 58 -0.651 -3.626 8.744 1.00 0.00 C ATOM 904 C ARG A 58 0.374 -4.197 7.767 1.00 0.00 C ATOM 905 O ARG A 58 1.424 -4.681 8.173 1.00 0.00 O ATOM 906 CB ARG A 58 -1.846 -4.562 8.785 1.00 0.00 C ATOM 907 CG ARG A 58 -2.398 -4.634 10.202 1.00 0.00 C ATOM 908 CD ARG A 58 -3.797 -5.239 10.188 1.00 0.00 C ATOM 909 NE ARG A 58 -4.423 -5.023 11.490 1.00 0.00 N ATOM 910 CZ ARG A 58 -5.737 -4.938 11.726 1.00 0.00 C ATOM 911 NH1 ARG A 58 -6.623 -5.022 10.745 1.00 0.00 N ATOM 912 NH2 ARG A 58 -6.174 -4.748 12.965 1.00 0.00 N ATOM 0 H ARG A 58 -2.028 -2.139 8.176 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.207 -3.563 9.738 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.619 -4.210 8.102 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.552 -5.556 8.449 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.739 -5.236 10.827 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -2.429 -3.636 10.640 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.397 -4.781 9.401 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.744 -6.305 9.968 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.801 -4.928 12.293 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.309 -5.155 9.784 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.620 -4.954 10.951 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.508 -4.667 13.734 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.175 -4.683 13.148 1.00 0.00 H new ATOM 926 N ALA A 59 0.108 -3.987 6.480 1.00 0.00 N ATOM 927 CA ALA A 59 1.029 -4.432 5.426 1.00 0.00 C ATOM 928 C ALA A 59 2.329 -3.626 5.449 1.00 0.00 C ATOM 929 O ALA A 59 3.396 -4.198 5.660 1.00 0.00 O ATOM 930 CB ALA A 59 0.325 -4.281 4.092 1.00 0.00 C ATOM 0 H ALA A 59 -0.730 -3.516 6.139 1.00 0.00 H new ATOM 0 HA ALA A 59 1.300 -5.475 5.591 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.989 -4.606 3.291 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.577 -4.893 4.085 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.056 -3.236 3.939 1.00 0.00 H new ATOM 936 N VAL A 60 2.189 -2.305 5.548 1.00 0.00 N ATOM 937 CA VAL A 60 3.323 -1.372 5.692 1.00 0.00 C ATOM 938 C VAL A 60 4.079 -1.647 6.999 1.00 0.00 C ATOM 939 O VAL A 60 5.283 -1.488 7.062 1.00 0.00 O ATOM 940 CB VAL A 60 2.856 0.079 5.641 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.975 1.113 5.753 1.00 0.00 C ATOM 942 CG2 VAL A 60 2.171 0.302 4.307 1.00 0.00 C ATOM 0 H VAL A 60 1.281 -1.841 5.531 1.00 0.00 H new ATOM 0 HA VAL A 60 4.000 -1.535 4.854 1.00 0.00 H new ATOM 0 HB VAL A 60 2.203 0.221 6.502 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.550 2.116 5.707 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.497 0.983 6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.678 0.979 4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.826 1.334 4.243 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.875 0.104 3.499 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.319 -0.372 4.219 1.00 0.00 H new ATOM 952 N ASN A 61 3.385 -2.142 8.013 1.00 0.00 N ATOM 953 CA ASN A 61 3.953 -2.449 9.335 1.00 0.00 C ATOM 954 C ASN A 61 5.011 -3.537 9.213 1.00 0.00 C ATOM 955 O ASN A 61 6.182 -3.308 9.528 1.00 0.00 O ATOM 956 CB ASN A 61 2.865 -2.937 10.290 1.00 0.00 C ATOM 957 CG ASN A 61 3.376 -3.091 11.711 1.00 0.00 C ATOM 958 OD1 ASN A 61 4.533 -3.383 12.006 1.00 0.00 O ATOM 959 ND2 ASN A 61 2.478 -2.892 12.629 1.00 0.00 N ATOM 0 H ASN A 61 2.388 -2.349 7.947 1.00 0.00 H new ATOM 0 HA ASN A 61 4.400 -1.535 9.727 1.00 0.00 H new ATOM 0 HB2 ASN A 61 2.032 -2.234 10.279 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.478 -3.894 9.939 1.00 0.00 H new ATOM 0 HD21 ASN A 61 2.728 -2.977 13.614 1.00 0.00 H new ATOM 0 HD22 ASN A 61 1.523 -2.650 12.364 1.00 0.00 H new ATOM 966 N LEU A 62 4.608 -4.689 8.696 1.00 0.00 N ATOM 967 CA LEU A 62 5.553 -5.785 8.419 1.00 0.00 C ATOM 968 C LEU A 62 6.742 -5.324 7.564 1.00 0.00 C ATOM 969 O LEU A 62 7.883 -5.650 7.862 1.00 0.00 O ATOM 970 CB LEU A 62 4.856 -6.988 7.766 1.00 0.00 C ATOM 971 CG LEU A 62 4.209 -7.888 8.821 1.00 0.00 C ATOM 972 CD1 LEU A 62 2.746 -7.511 9.066 1.00 0.00 C ATOM 973 CD2 LEU A 62 4.277 -9.339 8.324 1.00 0.00 C ATOM 0 H LEU A 62 3.639 -4.898 8.457 1.00 0.00 H new ATOM 0 HA LEU A 62 5.943 -6.103 9.386 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.096 -6.637 7.067 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.580 -7.562 7.188 1.00 0.00 H new ATOM 0 HG LEU A 62 4.747 -7.766 9.761 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.321 -8.172 9.821 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.689 -6.480 9.414 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.184 -7.612 8.138 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.821 -9.998 9.062 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.740 -9.426 7.379 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.319 -9.625 8.177 1.00 0.00 H new ATOM 985 N LEU A 63 6.464 -4.381 6.653 1.00 0.00 N ATOM 986 CA LEU A 63 7.501 -3.686 5.877 1.00 0.00 C ATOM 987 C LEU A 63 8.369 -2.758 6.716 1.00 0.00 C ATOM 988 O LEU A 63 9.536 -2.610 6.441 1.00 0.00 O ATOM 989 CB LEU A 63 6.896 -2.917 4.697 1.00 0.00 C ATOM 990 CG LEU A 63 7.585 -1.646 4.179 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.414 -1.484 2.671 1.00 0.00 C ATOM 992 CD2 LEU A 63 7.024 -0.409 4.884 1.00 0.00 C ATOM 0 H LEU A 63 5.515 -4.079 6.433 1.00 0.00 H new ATOM 0 HA LEU A 63 8.154 -4.472 5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.823 -3.611 3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.878 -2.644 4.975 1.00 0.00 H new ATOM 0 HG LEU A 63 8.648 -1.746 4.397 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.916 -0.573 2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.851 -2.342 2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.353 -1.420 2.430 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.523 0.483 4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.954 -0.335 4.692 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.195 -0.493 5.957 1.00 0.00 H new ATOM 1004 N SER A 64 7.754 -2.046 7.646 1.00 0.00 N ATOM 1005 CA SER A 64 8.434 -1.080 8.529 1.00 0.00 C ATOM 1006 C SER A 64 9.590 -1.772 9.233 1.00 0.00 C ATOM 1007 O SER A 64 10.686 -1.251 9.158 1.00 0.00 O ATOM 1008 CB SER A 64 7.462 -0.524 9.571 1.00 0.00 C ATOM 1009 OG SER A 64 8.007 0.644 10.166 1.00 0.00 O ATOM 0 H SER A 64 6.752 -2.116 7.821 1.00 0.00 H new ATOM 0 HA SER A 64 8.806 -0.253 7.925 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.506 -0.291 9.102 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.267 -1.275 10.336 1.00 0.00 H new ATOM 0 HG SER A 64 7.379 0.996 10.831 1.00 0.00 H new ATOM 1015 N LEU A 65 9.404 -3.036 9.600 1.00 0.00 N ATOM 1016 CA LEU A 65 10.476 -3.864 10.175 1.00 0.00 C ATOM 1017 C LEU A 65 11.364 -4.514 9.080 1.00 0.00 C ATOM 1018 O LEU A 65 12.531 -4.822 9.306 1.00 0.00 O ATOM 1019 CB LEU A 65 9.860 -4.952 11.067 1.00 0.00 C ATOM 1020 CG LEU A 65 8.864 -4.358 12.088 1.00 0.00 C ATOM 1021 CD1 LEU A 65 7.770 -5.380 12.388 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.556 -3.844 13.352 1.00 0.00 C ATOM 0 H LEU A 65 8.511 -3.521 9.510 1.00 0.00 H new ATOM 0 HA LEU A 65 11.118 -3.214 10.769 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.349 -5.686 10.445 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.653 -5.480 11.597 1.00 0.00 H new ATOM 0 HG LEU A 65 8.398 -3.478 11.645 1.00 0.00 H new ATOM 0 HD11 LEU A 65 7.068 -4.960 13.108 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.241 -5.628 11.468 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.219 -6.283 12.803 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.810 -3.437 14.035 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.084 -4.665 13.837 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.268 -3.063 13.085 1.00 0.00 H new ATOM 1034 N ARG A 66 10.794 -4.705 7.894 1.00 0.00 N ATOM 1035 CA ARG A 66 11.493 -5.265 6.716 1.00 0.00 C ATOM 1036 C ARG A 66 12.484 -4.252 6.106 1.00 0.00 C ATOM 1037 O ARG A 66 13.669 -4.551 5.981 1.00 0.00 O ATOM 1038 CB ARG A 66 10.467 -5.734 5.686 1.00 0.00 C ATOM 1039 CG ARG A 66 11.022 -6.637 4.592 1.00 0.00 C ATOM 1040 CD ARG A 66 11.204 -5.890 3.276 1.00 0.00 C ATOM 1041 NE ARG A 66 10.989 -6.841 2.179 1.00 0.00 N ATOM 1042 CZ ARG A 66 11.417 -6.708 0.919 1.00 0.00 C ATOM 1043 NH1 ARG A 66 12.146 -5.672 0.550 1.00 0.00 N ATOM 1044 NH2 ARG A 66 11.121 -7.642 0.024 1.00 0.00 N ATOM 0 H ARG A 66 9.818 -4.475 7.710 1.00 0.00 H new ATOM 0 HA ARG A 66 12.084 -6.122 7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.669 -6.265 6.205 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.016 -4.858 5.220 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.980 -7.048 4.912 1.00 0.00 H new ATOM 0 HG3 ARG A 66 10.348 -7.480 4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.497 -5.063 3.207 1.00 0.00 H new ATOM 0 HD3 ARG A 66 12.204 -5.461 3.217 1.00 0.00 H new ATOM 0 HE ARG A 66 10.462 -7.686 2.399 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.393 -4.954 1.231 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.463 -5.589 -0.416 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.570 -8.455 0.299 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.444 -7.547 -0.939 1.00 0.00 H new