USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=11 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 24 THR OG1 : rot 180:sc= -0.0723 USER MOD Set 1.2: A 40 HIS : no HD1:sc= -2.66 K(o=-2.7,f=-3.8!) USER MOD Set 2.1: A 26 GLN :FLIP amide:sc= -2.14! C(o=-12!,f=-6.4!) USER MOD Set 2.2: A 32 CYS SG : rot 152:sc= -4.24! USER MOD Single : A 10 TYR OH : rot 180:sc= -0.18 USER MOD Single : A 12 GLN : amide:sc= -0.134 K(o=-0.13,f=-0.72) USER MOD Single : A 13 THR OG1 : rot 36:sc= 0.309 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 171:sc= -2.2! (180deg=-2.44!) USER MOD Single : A 35 ASN : amide:sc= -0.0598 K(o=-0.06,f=-1.2) USER MOD Single : A 41 THR OG1 : rot 26:sc= -0.543 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 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 CYS SG : rot 180:sc= -0.559 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.258 K(o=-0.26,f=-3.1!) USER MOD Single : A 54 ASN : amide:sc= -0.258 K(o=-0.26,f=-2!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.113 X(o=-0.11,f=0) USER MOD Single : A 64 SER OG : rot -73:sc= 0.488 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.337 4.793 -7.782 1.00 0.00 N ATOM 123 CA TYR A 10 -6.391 4.456 -6.348 1.00 0.00 C ATOM 124 C TYR A 10 -7.139 3.136 -6.122 1.00 0.00 C ATOM 125 O TYR A 10 -7.907 2.685 -6.967 1.00 0.00 O ATOM 126 CB TYR A 10 -7.098 5.604 -5.609 1.00 0.00 C ATOM 127 CG TYR A 10 -7.025 5.471 -4.085 1.00 0.00 C ATOM 128 CD1 TYR A 10 -5.790 5.712 -3.454 1.00 0.00 C ATOM 129 CD2 TYR A 10 -8.195 5.147 -3.363 1.00 0.00 C ATOM 130 CE1 TYR A 10 -5.725 5.628 -2.050 1.00 0.00 C ATOM 131 CE2 TYR A 10 -8.128 5.055 -1.955 1.00 0.00 C ATOM 132 CZ TYR A 10 -6.894 5.296 -1.323 1.00 0.00 C ATOM 133 OH TYR A 10 -6.814 5.037 0.008 1.00 0.00 O ATOM 0 HA TYR A 10 -5.379 4.328 -5.965 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.649 6.551 -5.907 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.144 5.636 -5.915 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.912 5.956 -4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.127 4.972 -3.880 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.795 5.815 -1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.005 4.805 -1.376 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.706 4.827 0.355 1.00 0.00 H new ATOM 143 N ILE A 11 -6.892 2.523 -4.966 1.00 0.00 N ATOM 144 CA ILE A 11 -7.529 1.269 -4.585 1.00 0.00 C ATOM 145 C ILE A 11 -9.027 1.511 -4.362 1.00 0.00 C ATOM 146 O ILE A 11 -9.508 1.833 -3.276 1.00 0.00 O ATOM 147 CB ILE A 11 -6.809 0.606 -3.388 1.00 0.00 C ATOM 148 CG1 ILE A 11 -7.279 -0.832 -3.169 1.00 0.00 C ATOM 149 CG2 ILE A 11 -6.972 1.371 -2.077 1.00 0.00 C ATOM 150 CD1 ILE A 11 -7.192 -1.723 -4.409 1.00 0.00 C ATOM 0 H ILE A 11 -6.243 2.885 -4.267 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.438 0.544 -5.394 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.754 0.619 -3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.683 -1.279 -2.374 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.312 -0.814 -2.821 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.441 0.848 -1.282 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.562 2.375 -2.188 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.030 1.438 -1.824 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.545 -2.724 -4.163 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.812 -1.304 -5.202 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.157 -1.776 -4.747 1.00 0.00 H new ATOM 162 N GLN A 12 -9.747 1.358 -5.463 1.00 0.00 N ATOM 163 CA GLN A 12 -11.208 1.525 -5.447 1.00 0.00 C ATOM 164 C GLN A 12 -11.877 0.530 -4.484 1.00 0.00 C ATOM 165 O GLN A 12 -12.978 0.787 -4.002 1.00 0.00 O ATOM 166 CB GLN A 12 -11.797 1.381 -6.848 1.00 0.00 C ATOM 167 CG GLN A 12 -11.518 2.628 -7.682 1.00 0.00 C ATOM 168 CD GLN A 12 -12.806 3.184 -8.318 1.00 0.00 C ATOM 169 OE1 GLN A 12 -13.789 2.506 -8.576 1.00 0.00 O ATOM 170 NE2 GLN A 12 -12.801 4.467 -8.591 1.00 0.00 N ATOM 0 H GLN A 12 -9.356 1.121 -6.375 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.412 2.534 -5.090 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.370 0.506 -7.339 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -12.872 1.216 -6.780 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.063 3.393 -7.053 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.798 2.389 -8.465 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.979 5.031 -8.375 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.619 4.900 -9.019 1.00 0.00 H new ATOM 179 N THR A 13 -11.114 -0.506 -4.146 1.00 0.00 N ATOM 180 CA THR A 13 -11.514 -1.568 -3.203 1.00 0.00 C ATOM 181 C THR A 13 -10.319 -2.148 -2.443 1.00 0.00 C ATOM 182 O THR A 13 -9.530 -2.896 -3.008 1.00 0.00 O ATOM 183 CB THR A 13 -12.398 -2.599 -3.905 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.724 -2.112 -3.710 1.00 0.00 O ATOM 185 CG2 THR A 13 -12.311 -4.063 -3.445 1.00 0.00 C ATOM 0 H THR A 13 -10.177 -0.641 -4.525 1.00 0.00 H new ATOM 0 HA THR A 13 -12.132 -1.133 -2.418 1.00 0.00 H new ATOM 0 HB THR A 13 -12.058 -2.672 -4.938 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.722 -1.133 -3.749 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.996 -4.671 -4.036 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.293 -4.427 -3.581 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.583 -4.130 -2.392 1.00 0.00 H new ATOM 193 N PRO A 14 -10.226 -1.806 -1.152 1.00 0.00 N ATOM 194 CA PRO A 14 -9.186 -2.359 -0.280 1.00 0.00 C ATOM 195 C PRO A 14 -9.408 -3.837 0.025 1.00 0.00 C ATOM 196 O PRO A 14 -10.541 -4.304 0.069 1.00 0.00 O ATOM 197 CB PRO A 14 -9.251 -1.502 0.984 1.00 0.00 C ATOM 198 CG PRO A 14 -10.576 -0.763 0.997 1.00 0.00 C ATOM 199 CD PRO A 14 -11.097 -0.845 -0.441 1.00 0.00 C ATOM 0 HA PRO A 14 -8.204 -2.325 -0.752 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.158 -2.128 1.871 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.422 -0.794 1.005 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.276 -1.222 1.696 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.446 0.273 1.310 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.135 -1.177 -0.459 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.067 0.133 -0.920 1.00 0.00 H new ATOM 207 N LEU A 15 -8.302 -4.542 0.188 1.00 0.00 N ATOM 208 CA LEU A 15 -8.349 -5.999 0.429 1.00 0.00 C ATOM 209 C LEU A 15 -7.477 -6.428 1.619 1.00 0.00 C ATOM 210 O LEU A 15 -6.804 -5.579 2.183 1.00 0.00 O ATOM 211 CB LEU A 15 -8.116 -6.774 -0.881 1.00 0.00 C ATOM 212 CG LEU A 15 -7.303 -6.004 -1.925 1.00 0.00 C ATOM 213 CD1 LEU A 15 -5.951 -6.659 -2.012 1.00 0.00 C ATOM 214 CD2 LEU A 15 -8.018 -6.075 -3.270 1.00 0.00 C ATOM 0 H LEU A 15 -7.362 -4.147 0.161 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.354 -6.272 0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.602 -7.708 -0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.082 -7.039 -1.311 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.195 -4.955 -1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.340 -6.137 -2.748 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.462 -6.615 -1.039 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.070 -7.700 -2.312 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.443 -5.528 -4.017 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.114 -7.117 -3.577 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.009 -5.631 -3.179 1.00 0.00 H new ATOM 226 N PRO A 16 -7.641 -7.624 2.210 1.00 0.00 N ATOM 227 CA PRO A 16 -6.830 -7.999 3.377 1.00 0.00 C ATOM 228 C PRO A 16 -5.375 -8.244 2.962 1.00 0.00 C ATOM 229 O PRO A 16 -5.133 -8.831 1.912 1.00 0.00 O ATOM 230 CB PRO A 16 -7.506 -9.245 3.942 1.00 0.00 C ATOM 231 CG PRO A 16 -8.275 -9.845 2.771 1.00 0.00 C ATOM 232 CD PRO A 16 -8.622 -8.676 1.862 1.00 0.00 C ATOM 0 HA PRO A 16 -6.781 -7.215 4.132 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.771 -9.949 4.333 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.175 -8.992 4.765 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.672 -10.584 2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.175 -10.354 3.114 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.546 -8.956 0.811 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.644 -8.335 2.028 1.00 0.00 H new ATOM 240 N SER A 17 -4.455 -7.913 3.871 1.00 0.00 N ATOM 241 CA SER A 17 -3.006 -8.171 3.662 1.00 0.00 C ATOM 242 C SER A 17 -2.667 -9.667 3.486 1.00 0.00 C ATOM 243 O SER A 17 -1.668 -9.999 2.854 1.00 0.00 O ATOM 244 CB SER A 17 -2.130 -7.607 4.778 1.00 0.00 C ATOM 245 OG SER A 17 -2.313 -8.377 5.977 1.00 0.00 O ATOM 0 H SER A 17 -4.675 -7.466 4.761 1.00 0.00 H new ATOM 0 HA SER A 17 -2.783 -7.648 2.732 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.083 -7.629 4.477 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.387 -6.564 4.962 1.00 0.00 H new ATOM 0 HG SER A 17 -1.748 -8.012 6.690 1.00 0.00 H new ATOM 251 N ARG A 18 -3.657 -10.510 3.804 1.00 0.00 N ATOM 252 CA ARG A 18 -3.604 -11.967 3.557 1.00 0.00 C ATOM 253 C ARG A 18 -3.639 -12.351 2.069 1.00 0.00 C ATOM 254 O ARG A 18 -3.530 -13.528 1.714 1.00 0.00 O ATOM 255 CB ARG A 18 -4.748 -12.673 4.280 1.00 0.00 C ATOM 256 CG ARG A 18 -4.455 -12.797 5.771 1.00 0.00 C ATOM 257 CD ARG A 18 -5.474 -13.729 6.428 1.00 0.00 C ATOM 258 NE ARG A 18 -5.352 -13.639 7.900 1.00 0.00 N ATOM 259 CZ ARG A 18 -4.428 -14.215 8.660 1.00 0.00 C ATOM 260 NH1 ARG A 18 -3.482 -14.991 8.170 1.00 0.00 N ATOM 261 NH2 ARG A 18 -4.455 -14.018 9.979 1.00 0.00 N ATOM 0 H ARG A 18 -4.525 -10.204 4.243 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.640 -12.293 3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.674 -12.118 4.132 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.898 -13.664 3.851 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.447 -13.183 5.921 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.493 -11.814 6.241 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.483 -13.456 6.119 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.307 -14.755 6.101 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.052 -13.075 8.382 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.438 -15.171 7.167 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.793 -15.412 8.794 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.179 -13.431 10.392 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.751 -14.455 10.574 1.00 0.00 H new ATOM 275 N ALA A 19 -3.865 -11.358 1.217 1.00 0.00 N ATOM 276 CA ALA A 19 -3.876 -11.501 -0.247 1.00 0.00 C ATOM 277 C ALA A 19 -2.750 -10.702 -0.925 1.00 0.00 C ATOM 278 O ALA A 19 -2.595 -10.716 -2.150 1.00 0.00 O ATOM 279 CB ALA A 19 -5.256 -11.057 -0.758 1.00 0.00 C ATOM 0 H ALA A 19 -4.051 -10.404 1.526 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.694 -12.545 -0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.290 -11.154 -1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.028 -11.685 -0.313 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.429 -10.017 -0.481 1.00 0.00 H new ATOM 285 N ILE A 20 -1.962 -10.011 -0.107 1.00 0.00 N ATOM 286 CA ILE A 20 -0.842 -9.173 -0.578 1.00 0.00 C ATOM 287 C ILE A 20 0.437 -10.009 -0.519 1.00 0.00 C ATOM 288 O ILE A 20 0.870 -10.452 0.539 1.00 0.00 O ATOM 289 CB ILE A 20 -0.780 -7.878 0.260 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.879 -6.898 -0.139 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.571 -7.166 0.135 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.329 -7.308 0.119 1.00 0.00 C ATOM 0 H ILE A 20 -2.075 -10.010 0.907 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.977 -8.856 -1.612 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.921 -8.191 1.294 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.698 -5.960 0.386 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.774 -6.693 -1.204 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.563 -6.261 0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.365 -7.828 0.480 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.747 -6.901 -0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.997 -6.514 -0.215 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.551 -8.223 -0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.474 -7.480 1.186 1.00 0.00 H new ATOM 304 N VAL A 21 1.004 -10.151 -1.703 1.00 0.00 N ATOM 305 CA VAL A 21 2.280 -10.869 -1.875 1.00 0.00 C ATOM 306 C VAL A 21 3.479 -9.916 -1.743 1.00 0.00 C ATOM 307 O VAL A 21 4.512 -10.271 -1.174 1.00 0.00 O ATOM 308 CB VAL A 21 2.212 -11.681 -3.186 1.00 0.00 C ATOM 309 CG1 VAL A 21 2.984 -11.128 -4.393 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.701 -13.099 -2.887 1.00 0.00 C ATOM 0 H VAL A 21 0.610 -9.782 -2.569 1.00 0.00 H new ATOM 0 HA VAL A 21 2.441 -11.589 -1.073 1.00 0.00 H new ATOM 0 HB VAL A 21 1.169 -11.632 -3.498 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.851 -11.794 -5.246 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.606 -10.137 -4.644 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.044 -11.060 -4.147 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.664 -13.696 -3.798 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.727 -13.060 -2.520 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.062 -13.552 -2.129 1.00 0.00 H new ATOM 320 N GLY A 22 3.311 -8.737 -2.338 1.00 0.00 N ATOM 321 CA GLY A 22 4.346 -7.698 -2.406 1.00 0.00 C ATOM 322 C GLY A 22 3.674 -6.333 -2.444 1.00 0.00 C ATOM 323 O GLY A 22 2.442 -6.245 -2.449 1.00 0.00 O ATOM 0 H GLY A 22 2.439 -8.469 -2.795 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.008 -7.768 -1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.963 -7.839 -3.293 1.00 0.00 H new ATOM 327 N PHE A 23 4.507 -5.330 -2.225 1.00 0.00 N ATOM 328 CA PHE A 23 4.104 -3.920 -2.129 1.00 0.00 C ATOM 329 C PHE A 23 5.298 -2.999 -1.886 1.00 0.00 C ATOM 330 O PHE A 23 6.355 -3.421 -1.432 1.00 0.00 O ATOM 331 CB PHE A 23 3.050 -3.666 -1.055 1.00 0.00 C ATOM 332 CG PHE A 23 3.504 -4.055 0.333 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.824 -5.388 0.656 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.639 -2.995 1.250 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.331 -5.696 1.933 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.117 -3.309 2.534 1.00 0.00 C ATOM 337 CZ PHE A 23 4.466 -4.641 2.842 1.00 0.00 C ATOM 0 H PHE A 23 5.510 -5.468 -2.105 1.00 0.00 H new ATOM 0 HA PHE A 23 3.660 -3.689 -3.098 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.784 -2.609 -1.060 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.147 -4.223 -1.304 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.681 -6.171 -0.073 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.385 -1.981 0.978 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.605 -6.706 2.200 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.217 -2.535 3.281 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.856 -4.856 3.826 1.00 0.00 H new ATOM 347 N THR A 24 5.024 -1.721 -2.101 1.00 0.00 N ATOM 348 CA THR A 24 6.052 -0.675 -1.987 1.00 0.00 C ATOM 349 C THR A 24 5.391 0.628 -1.513 1.00 0.00 C ATOM 350 O THR A 24 4.176 0.808 -1.560 1.00 0.00 O ATOM 351 CB THR A 24 6.772 -0.492 -3.342 1.00 0.00 C ATOM 352 OG1 THR A 24 6.683 -1.697 -4.120 1.00 0.00 O ATOM 353 CG2 THR A 24 8.241 -0.169 -3.106 1.00 0.00 C ATOM 0 H THR A 24 4.099 -1.374 -2.356 1.00 0.00 H new ATOM 0 HA THR A 24 6.805 -0.965 -1.254 1.00 0.00 H new ATOM 0 HB THR A 24 6.292 0.325 -3.880 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.141 -1.568 -4.977 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.744 -0.041 -4.065 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.323 0.751 -2.528 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.709 -0.986 -2.557 1.00 0.00 H new ATOM 361 N ARG A 25 6.242 1.489 -0.994 1.00 0.00 N ATOM 362 CA ARG A 25 5.814 2.791 -0.448 1.00 0.00 C ATOM 363 C ARG A 25 5.815 3.855 -1.540 1.00 0.00 C ATOM 364 O ARG A 25 6.716 3.904 -2.389 1.00 0.00 O ATOM 365 CB ARG A 25 6.740 3.237 0.687 1.00 0.00 C ATOM 366 CG ARG A 25 6.770 2.171 1.789 1.00 0.00 C ATOM 367 CD ARG A 25 6.509 2.769 3.165 1.00 0.00 C ATOM 368 NE ARG A 25 7.778 3.003 3.887 1.00 0.00 N ATOM 369 CZ ARG A 25 7.878 3.559 5.098 1.00 0.00 C ATOM 370 NH1 ARG A 25 6.809 3.997 5.744 1.00 0.00 N ATOM 371 NH2 ARG A 25 9.067 3.687 5.678 1.00 0.00 N ATOM 0 H ARG A 25 7.246 1.322 -0.932 1.00 0.00 H new ATOM 0 HA ARG A 25 4.803 2.671 -0.058 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.746 3.403 0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.395 4.186 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.021 1.408 1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.740 1.674 1.787 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.966 3.709 3.061 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.875 2.097 3.744 1.00 0.00 H new ATOM 0 HE ARG A 25 8.642 2.719 3.426 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.886 3.913 5.318 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.908 4.418 6.668 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.906 3.360 5.199 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.140 4.112 6.602 1.00 0.00 H new ATOM 385 N GLN A 26 4.782 4.692 -1.506 1.00 0.00 N ATOM 386 CA GLN A 26 4.661 5.783 -2.483 1.00 0.00 C ATOM 387 C GLN A 26 4.455 7.103 -1.755 1.00 0.00 C ATOM 388 O GLN A 26 3.354 7.430 -1.311 1.00 0.00 O ATOM 389 CB GLN A 26 3.497 5.519 -3.424 1.00 0.00 C ATOM 390 CG GLN A 26 3.598 6.412 -4.671 1.00 0.00 C ATOM 391 CD GLN A 26 2.269 6.423 -5.428 1.00 0.00 C ATOM 392 OE1 GLN A 26 1.243 6.829 -4.726 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 2.143 6.118 -6.597 1.00 0.00 N flip ATOM 0 H GLN A 26 4.024 4.642 -0.825 1.00 0.00 H new ATOM 0 HA GLN A 26 5.578 5.837 -3.070 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.492 4.470 -3.720 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.555 5.709 -2.909 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.865 7.427 -4.378 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.392 6.049 -5.323 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.952 5.803 -7.132 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.228 6.177 -7.044 1.00 0.00 H new ATOM 402 N MET A 27 5.563 7.803 -1.608 1.00 0.00 N ATOM 403 CA MET A 27 5.579 9.155 -1.016 1.00 0.00 C ATOM 404 C MET A 27 4.784 10.166 -1.866 1.00 0.00 C ATOM 405 O MET A 27 4.351 9.874 -2.985 1.00 0.00 O ATOM 406 CB MET A 27 7.030 9.589 -0.798 1.00 0.00 C ATOM 407 CG MET A 27 7.882 9.505 -2.068 1.00 0.00 C ATOM 408 SD MET A 27 8.608 11.105 -2.520 1.00 0.00 S ATOM 409 CE MET A 27 8.497 10.889 -4.285 1.00 0.00 C ATOM 0 H MET A 27 6.483 7.464 -1.890 1.00 0.00 H new ATOM 0 HA MET A 27 5.076 9.127 -0.050 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.044 10.613 -0.426 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.478 8.963 -0.026 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.679 8.776 -1.920 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.267 9.142 -2.892 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.744 11.827 -4.783 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.196 10.115 -4.602 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.483 10.593 -4.552 1.00 0.00 H new ATOM 419 N ALA A 28 4.667 11.369 -1.320 1.00 0.00 N ATOM 420 CA ALA A 28 3.955 12.487 -1.956 1.00 0.00 C ATOM 421 C ALA A 28 4.954 13.532 -2.457 1.00 0.00 C ATOM 422 O ALA A 28 5.652 14.147 -1.640 1.00 0.00 O ATOM 423 CB ALA A 28 3.044 13.131 -0.914 1.00 0.00 C ATOM 0 H ALA A 28 5.066 11.606 -0.412 1.00 0.00 H new ATOM 0 HA ALA A 28 3.375 12.117 -2.802 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.506 13.964 -1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.330 12.393 -0.549 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.645 13.497 -0.081 1.00 0.00 H new ATOM 429 N ASP A 29 5.154 13.546 -3.767 1.00 0.00 N ATOM 430 CA ASP A 29 6.070 14.477 -4.454 1.00 0.00 C ATOM 431 C ASP A 29 6.166 14.188 -5.955 1.00 0.00 C ATOM 432 O ASP A 29 6.012 15.094 -6.761 1.00 0.00 O ATOM 433 CB ASP A 29 7.515 14.453 -3.928 1.00 0.00 C ATOM 434 CG ASP A 29 7.857 15.700 -3.122 1.00 0.00 C ATOM 435 OD1 ASP A 29 7.572 16.812 -3.635 1.00 0.00 O ATOM 436 OD2 ASP A 29 8.531 15.527 -2.078 1.00 0.00 O ATOM 0 H ASP A 29 4.681 12.904 -4.403 1.00 0.00 H new ATOM 0 HA ASP A 29 5.625 15.451 -4.253 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.658 13.570 -3.305 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.204 14.366 -4.768 1.00 0.00 H new ATOM 442 N GLU A 30 6.577 12.947 -6.260 1.00 0.00 N ATOM 443 CA GLU A 30 6.799 12.479 -7.642 1.00 0.00 C ATOM 444 C GLU A 30 5.477 12.553 -8.446 1.00 0.00 C ATOM 445 O GLU A 30 4.627 13.386 -8.188 1.00 0.00 O ATOM 446 CB GLU A 30 7.392 11.070 -7.590 1.00 0.00 C ATOM 447 CG GLU A 30 8.381 10.852 -8.748 1.00 0.00 C ATOM 448 CD GLU A 30 8.133 9.554 -9.511 1.00 0.00 C ATOM 449 OE1 GLU A 30 7.955 8.511 -8.843 1.00 0.00 O ATOM 450 OE2 GLU A 30 8.007 9.660 -10.742 1.00 0.00 O ATOM 0 H GLU A 30 6.766 12.235 -5.554 1.00 0.00 H new ATOM 0 HA GLU A 30 7.510 13.121 -8.163 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.901 10.919 -6.638 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.592 10.331 -7.645 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.312 11.692 -9.440 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.397 10.846 -8.354 1.00 0.00 H new ATOM 457 N ALA A 31 5.253 11.591 -9.342 1.00 0.00 N ATOM 458 CA ALA A 31 3.993 11.448 -10.092 1.00 0.00 C ATOM 459 C ALA A 31 2.758 11.451 -9.170 1.00 0.00 C ATOM 460 O ALA A 31 1.677 11.881 -9.544 1.00 0.00 O ATOM 461 CB ALA A 31 4.044 10.160 -10.907 1.00 0.00 C ATOM 0 H ALA A 31 5.945 10.879 -9.574 1.00 0.00 H new ATOM 0 HA ALA A 31 3.892 12.309 -10.753 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.115 10.046 -11.466 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.883 10.202 -11.602 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.171 9.310 -10.237 1.00 0.00 H new ATOM 467 N CYS A 32 3.003 11.086 -7.911 1.00 0.00 N ATOM 468 CA CYS A 32 2.019 11.189 -6.843 1.00 0.00 C ATOM 469 C CYS A 32 2.189 12.467 -6.037 1.00 0.00 C ATOM 470 O CYS A 32 3.298 12.830 -5.658 1.00 0.00 O ATOM 471 CB CYS A 32 2.166 9.974 -5.936 1.00 0.00 C ATOM 472 SG CYS A 32 0.593 9.620 -5.081 1.00 0.00 S ATOM 0 H CYS A 32 3.900 10.708 -7.605 1.00 0.00 H new ATOM 0 HA CYS A 32 1.023 11.220 -7.285 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.470 9.108 -6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.953 10.153 -5.203 1.00 0.00 H new ATOM 0 HG CYS A 32 0.521 8.350 -4.814 1.00 0.00 H new ATOM 477 N ASP A 33 1.046 13.013 -5.648 1.00 0.00 N ATOM 478 CA ASP A 33 0.989 14.192 -4.780 1.00 0.00 C ATOM 479 C ASP A 33 0.623 13.823 -3.339 1.00 0.00 C ATOM 480 O ASP A 33 0.645 14.675 -2.448 1.00 0.00 O ATOM 481 CB ASP A 33 -0.030 15.190 -5.345 1.00 0.00 C ATOM 482 CG ASP A 33 0.082 16.571 -4.683 1.00 0.00 C ATOM 483 OD1 ASP A 33 -0.941 16.996 -4.093 1.00 0.00 O ATOM 484 OD2 ASP A 33 1.159 17.184 -4.829 1.00 0.00 O ATOM 0 H ASP A 33 0.131 12.656 -5.922 1.00 0.00 H new ATOM 0 HA ASP A 33 1.980 14.645 -4.757 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.120 15.291 -6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.037 14.800 -5.199 1.00 0.00 H new ATOM 490 N ILE A 34 0.214 12.569 -3.158 1.00 0.00 N ATOM 491 CA ILE A 34 -0.200 12.052 -1.854 1.00 0.00 C ATOM 492 C ILE A 34 0.579 10.751 -1.559 1.00 0.00 C ATOM 493 O ILE A 34 1.264 10.189 -2.409 1.00 0.00 O ATOM 494 CB ILE A 34 -1.735 11.891 -1.707 1.00 0.00 C ATOM 495 CG1 ILE A 34 -2.316 10.550 -2.169 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.501 13.112 -2.267 1.00 0.00 C ATOM 497 CD1 ILE A 34 -2.351 10.292 -3.674 1.00 0.00 C ATOM 0 H ILE A 34 0.160 11.882 -3.910 1.00 0.00 H new ATOM 0 HA ILE A 34 0.054 12.793 -1.096 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.899 11.865 -0.630 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.739 9.752 -1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.334 10.473 -1.788 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.573 12.957 -2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.200 14.010 -1.727 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.271 13.231 -3.326 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.784 9.310 -3.865 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.957 11.057 -4.160 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.337 10.325 -4.072 1.00 0.00 H new ATOM 509 N ASN A 35 0.411 10.264 -0.343 1.00 0.00 N ATOM 510 CA ASN A 35 1.048 9.019 0.069 1.00 0.00 C ATOM 511 C ASN A 35 0.113 7.872 -0.311 1.00 0.00 C ATOM 512 O ASN A 35 -1.098 7.952 -0.139 1.00 0.00 O ATOM 513 CB ASN A 35 1.282 9.043 1.580 1.00 0.00 C ATOM 514 CG ASN A 35 2.022 10.287 2.053 1.00 0.00 C ATOM 515 OD1 ASN A 35 1.528 11.398 2.011 1.00 0.00 O ATOM 516 ND2 ASN A 35 3.232 10.095 2.529 1.00 0.00 N ATOM 0 H ASN A 35 -0.159 10.708 0.377 1.00 0.00 H new ATOM 0 HA ASN A 35 2.012 8.891 -0.423 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.321 8.984 2.091 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.851 8.159 1.867 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.776 10.886 2.873 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.627 9.155 2.555 1.00 0.00 H new ATOM 523 N ALA A 36 0.652 6.896 -1.027 1.00 0.00 N ATOM 524 CA ALA A 36 -0.088 5.668 -1.324 1.00 0.00 C ATOM 525 C ALA A 36 0.770 4.421 -1.062 1.00 0.00 C ATOM 526 O ALA A 36 1.876 4.515 -0.525 1.00 0.00 O ATOM 527 CB ALA A 36 -0.687 5.712 -2.736 1.00 0.00 C ATOM 0 H ALA A 36 1.595 6.926 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.933 5.598 -0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.231 4.787 -2.929 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.370 6.558 -2.815 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.114 5.822 -3.468 1.00 0.00 H new ATOM 533 N ILE A 37 0.192 3.264 -1.336 1.00 0.00 N ATOM 534 CA ILE A 37 0.822 1.965 -1.033 1.00 0.00 C ATOM 535 C ILE A 37 0.657 1.140 -2.291 1.00 0.00 C ATOM 536 O ILE A 37 -0.436 0.644 -2.564 1.00 0.00 O ATOM 537 CB ILE A 37 0.169 1.214 0.148 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.073 2.064 1.419 1.00 0.00 C ATOM 539 CG2 ILE A 37 0.855 -0.138 0.412 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.318 2.315 2.252 1.00 0.00 C ATOM 0 H ILE A 37 -0.726 3.185 -1.774 1.00 0.00 H new ATOM 0 HA ILE A 37 1.859 2.128 -0.739 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.858 1.007 -0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.328 3.036 1.131 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.665 1.595 2.070 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.367 -0.636 1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.779 -0.764 -0.477 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.906 0.027 0.650 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.062 2.935 3.111 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.722 1.364 2.598 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.065 2.827 1.645 1.00 0.00 H new ATOM 552 N ILE A 38 1.743 1.156 -3.042 1.00 0.00 N ATOM 553 CA ILE A 38 1.900 0.371 -4.277 1.00 0.00 C ATOM 554 C ILE A 38 1.920 -1.140 -3.942 1.00 0.00 C ATOM 555 O ILE A 38 2.971 -1.757 -3.862 1.00 0.00 O ATOM 556 CB ILE A 38 3.140 0.893 -5.036 1.00 0.00 C ATOM 557 CG1 ILE A 38 2.812 2.245 -5.658 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.614 -0.024 -6.160 1.00 0.00 C ATOM 559 CD1 ILE A 38 4.082 3.084 -5.807 1.00 0.00 C ATOM 0 H ILE A 38 2.562 1.721 -2.816 1.00 0.00 H new ATOM 0 HA ILE A 38 1.053 0.496 -4.951 1.00 0.00 H new ATOM 0 HB ILE A 38 3.940 0.951 -4.298 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.347 2.101 -6.633 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.090 2.774 -5.036 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.488 0.414 -6.643 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.877 -0.998 -5.748 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.816 -0.143 -6.893 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.832 4.047 -6.253 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.530 3.244 -4.826 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.791 2.560 -6.449 1.00 0.00 H new ATOM 571 N PHE A 39 0.742 -1.659 -3.647 1.00 0.00 N ATOM 572 CA PHE A 39 0.494 -3.084 -3.403 1.00 0.00 C ATOM 573 C PHE A 39 0.720 -3.918 -4.657 1.00 0.00 C ATOM 574 O PHE A 39 0.646 -3.395 -5.760 1.00 0.00 O ATOM 575 CB PHE A 39 -0.908 -3.350 -2.881 1.00 0.00 C ATOM 576 CG PHE A 39 -0.993 -3.089 -1.383 1.00 0.00 C ATOM 577 CD1 PHE A 39 -0.297 -3.974 -0.543 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.815 -2.077 -0.860 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.431 -3.859 0.841 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.967 -1.976 0.536 1.00 0.00 C ATOM 581 CZ PHE A 39 -1.281 -2.870 1.382 1.00 0.00 C ATOM 0 H PHE A 39 -0.100 -1.090 -3.566 1.00 0.00 H new ATOM 0 HA PHE A 39 1.211 -3.379 -2.637 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.621 -2.714 -3.405 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.188 -4.383 -3.090 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.338 -4.739 -0.966 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.322 -1.387 -1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.113 -4.524 1.496 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.608 -1.215 0.957 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.406 -2.798 2.452 1.00 0.00 H new ATOM 591 N HIS A 40 0.934 -5.201 -4.448 1.00 0.00 N ATOM 592 CA HIS A 40 1.200 -6.180 -5.512 1.00 0.00 C ATOM 593 C HIS A 40 0.656 -7.532 -5.067 1.00 0.00 C ATOM 594 O HIS A 40 1.374 -8.460 -4.680 1.00 0.00 O ATOM 595 CB HIS A 40 2.707 -6.295 -5.766 1.00 0.00 C ATOM 596 CG HIS A 40 3.386 -4.982 -6.133 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.011 -4.166 -7.105 1.00 0.00 N ATOM 598 CD2 HIS A 40 4.411 -4.437 -5.497 1.00 0.00 C ATOM 599 CE1 HIS A 40 3.823 -3.118 -7.077 1.00 0.00 C ATOM 600 NE2 HIS A 40 4.666 -3.260 -6.068 1.00 0.00 N ATOM 0 H HIS A 40 0.930 -5.614 -3.515 1.00 0.00 H new ATOM 0 HA HIS A 40 0.717 -5.858 -6.435 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.184 -6.699 -4.873 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.874 -7.013 -6.569 1.00 0.00 H new ATOM 0 HD2 HIS A 40 4.945 -4.869 -4.664 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.800 -2.286 -7.765 1.00 0.00 H new ATOM 0 HE2 HIS A 40 5.380 -2.591 -5.780 1.00 0.00 H new ATOM 609 N THR A 41 -0.646 -7.536 -4.903 1.00 0.00 N ATOM 610 CA THR A 41 -1.406 -8.759 -4.560 1.00 0.00 C ATOM 611 C THR A 41 -1.085 -9.896 -5.540 1.00 0.00 C ATOM 612 O THR A 41 -0.488 -9.709 -6.593 1.00 0.00 O ATOM 613 CB THR A 41 -2.889 -8.441 -4.590 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.107 -7.735 -5.791 1.00 0.00 O ATOM 615 CG2 THR A 41 -3.232 -7.475 -3.474 1.00 0.00 C ATOM 0 H THR A 41 -1.226 -6.703 -4.999 1.00 0.00 H new ATOM 0 HA THR A 41 -1.120 -9.090 -3.562 1.00 0.00 H new ATOM 0 HB THR A 41 -3.476 -9.355 -4.496 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.425 -7.988 -6.447 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.298 -7.251 -3.502 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.980 -7.925 -2.513 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.664 -6.553 -3.603 1.00 0.00 H new ATOM 623 N LYS A 42 -1.439 -11.099 -5.102 1.00 0.00 N ATOM 624 CA LYS A 42 -1.168 -12.305 -5.918 1.00 0.00 C ATOM 625 C LYS A 42 -2.220 -12.518 -7.015 1.00 0.00 C ATOM 626 O LYS A 42 -2.062 -13.360 -7.900 1.00 0.00 O ATOM 627 CB LYS A 42 -0.990 -13.518 -4.991 1.00 0.00 C ATOM 628 CG LYS A 42 -2.286 -13.982 -4.320 1.00 0.00 C ATOM 629 CD LYS A 42 -2.831 -15.216 -5.046 1.00 0.00 C ATOM 630 CE LYS A 42 -4.224 -15.564 -4.517 1.00 0.00 C ATOM 631 NZ LYS A 42 -4.365 -17.025 -4.501 1.00 0.00 N ATOM 0 H LYS A 42 -1.903 -11.277 -4.211 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.235 -12.164 -6.463 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.574 -14.345 -5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.262 -13.269 -4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.100 -14.217 -3.272 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.024 -13.181 -4.340 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.878 -15.026 -6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.157 -16.060 -4.901 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.360 -15.159 -3.514 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.992 -15.116 -5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.308 -17.279 -4.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.249 -17.396 -5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.638 -17.437 -3.882 1.00 0.00 H new ATOM 645 N LYS A 43 -3.329 -11.772 -6.899 1.00 0.00 N ATOM 646 CA LYS A 43 -4.450 -11.851 -7.841 1.00 0.00 C ATOM 647 C LYS A 43 -4.964 -10.441 -8.219 1.00 0.00 C ATOM 648 O LYS A 43 -6.170 -10.201 -8.323 1.00 0.00 O ATOM 649 CB LYS A 43 -5.572 -12.715 -7.238 1.00 0.00 C ATOM 650 CG LYS A 43 -6.376 -13.420 -8.330 1.00 0.00 C ATOM 651 CD LYS A 43 -5.729 -14.758 -8.679 1.00 0.00 C ATOM 652 CE LYS A 43 -5.882 -15.148 -10.153 1.00 0.00 C ATOM 653 NZ LYS A 43 -7.087 -15.952 -10.406 1.00 0.00 N ATOM 0 H LYS A 43 -3.472 -11.097 -6.148 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.104 -12.321 -8.762 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.142 -13.456 -6.564 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.235 -12.089 -6.641 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.400 -13.580 -7.992 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.428 -12.790 -9.218 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.668 -14.715 -8.432 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.169 -15.538 -8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.919 -14.244 -10.762 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.003 -15.709 -10.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.141 -16.188 -11.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.043 -16.829 -9.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -7.931 -15.409 -10.132 1.00 0.00 H new ATOM 667 N ARG A 44 -4.032 -9.505 -8.353 1.00 0.00 N ATOM 668 CA ARG A 44 -4.308 -8.128 -8.774 1.00 0.00 C ATOM 669 C ARG A 44 -2.984 -7.391 -9.001 1.00 0.00 C ATOM 670 O ARG A 44 -2.017 -7.541 -8.265 1.00 0.00 O ATOM 671 CB ARG A 44 -5.119 -7.334 -7.735 1.00 0.00 C ATOM 672 CG ARG A 44 -6.515 -6.952 -8.177 1.00 0.00 C ATOM 673 CD ARG A 44 -7.073 -6.002 -7.120 1.00 0.00 C ATOM 674 NE ARG A 44 -7.569 -4.799 -7.821 1.00 0.00 N ATOM 675 CZ ARG A 44 -8.507 -3.972 -7.379 1.00 0.00 C ATOM 676 NH1 ARG A 44 -9.085 -4.152 -6.195 1.00 0.00 N ATOM 677 NH2 ARG A 44 -8.865 -2.943 -8.122 1.00 0.00 N ATOM 0 H ARG A 44 -3.044 -9.680 -8.170 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.898 -8.193 -9.688 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.191 -7.925 -6.822 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.571 -6.426 -7.484 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.492 -6.471 -9.155 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.145 -7.836 -8.272 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.878 -6.480 -6.562 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.301 -5.734 -6.399 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.152 -4.585 -8.727 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.809 -4.938 -5.607 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.804 -3.504 -5.875 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.422 -2.789 -9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.585 -2.301 -7.791 1.00 0.00 H new ATOM 691 N LYS A 45 -2.966 -6.676 -10.112 1.00 0.00 N ATOM 692 CA LYS A 45 -1.800 -5.844 -10.472 1.00 0.00 C ATOM 693 C LYS A 45 -1.533 -4.800 -9.378 1.00 0.00 C ATOM 694 O LYS A 45 -2.210 -4.761 -8.348 1.00 0.00 O ATOM 695 CB LYS A 45 -2.030 -5.196 -11.838 1.00 0.00 C ATOM 696 CG LYS A 45 -0.856 -5.567 -12.737 1.00 0.00 C ATOM 697 CD LYS A 45 -0.446 -4.452 -13.708 1.00 0.00 C ATOM 698 CE LYS A 45 -0.918 -4.721 -15.137 1.00 0.00 C ATOM 699 NZ LYS A 45 0.012 -4.051 -16.067 1.00 0.00 N ATOM 0 H LYS A 45 -3.732 -6.645 -10.785 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.911 -6.471 -10.545 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.967 -5.544 -12.272 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.107 -4.113 -11.738 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.000 -5.827 -12.114 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.115 -6.458 -13.309 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.860 -3.504 -13.364 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.639 -4.348 -13.700 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.944 -5.793 -15.333 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.932 -4.347 -15.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.293 -4.223 -17.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.014 -3.028 -15.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.971 -4.430 -15.932 1.00 0.00 H new ATOM 713 N SER A 46 -0.508 -3.973 -9.600 1.00 0.00 N ATOM 714 CA SER A 46 -0.132 -2.897 -8.674 1.00 0.00 C ATOM 715 C SER A 46 -1.378 -2.137 -8.188 1.00 0.00 C ATOM 716 O SER A 46 -2.304 -1.839 -8.944 1.00 0.00 O ATOM 717 CB SER A 46 0.861 -1.903 -9.261 1.00 0.00 C ATOM 718 OG SER A 46 0.225 -0.964 -10.134 1.00 0.00 O ATOM 0 H SER A 46 0.086 -4.029 -10.427 1.00 0.00 H new ATOM 0 HA SER A 46 0.362 -3.392 -7.838 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.359 -1.367 -8.453 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.633 -2.442 -9.809 1.00 0.00 H new ATOM 0 HG SER A 46 0.894 -0.342 -10.489 1.00 0.00 H new ATOM 724 N VAL A 47 -1.466 -2.031 -6.875 1.00 0.00 N ATOM 725 CA VAL A 47 -2.602 -1.356 -6.222 1.00 0.00 C ATOM 726 C VAL A 47 -2.069 -0.109 -5.529 1.00 0.00 C ATOM 727 O VAL A 47 -1.001 -0.135 -4.951 1.00 0.00 O ATOM 728 CB VAL A 47 -3.306 -2.379 -5.312 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.871 -1.819 -4.009 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.334 -3.169 -6.116 1.00 0.00 C ATOM 0 H VAL A 47 -0.769 -2.400 -6.228 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.366 -1.006 -6.916 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.529 -3.059 -4.962 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.345 -2.621 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.063 -1.387 -3.418 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.609 -1.049 -4.234 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.828 -3.891 -5.466 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -5.076 -2.486 -6.529 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.834 -3.696 -6.929 1.00 0.00 H new ATOM 740 N CYS A 48 -2.861 0.941 -5.517 1.00 0.00 N ATOM 741 CA CYS A 48 -2.458 2.170 -4.827 1.00 0.00 C ATOM 742 C CYS A 48 -3.395 2.441 -3.649 1.00 0.00 C ATOM 743 O CYS A 48 -4.523 2.897 -3.814 1.00 0.00 O ATOM 744 CB CYS A 48 -2.496 3.362 -5.772 1.00 0.00 C ATOM 745 SG CYS A 48 -0.965 4.361 -5.746 1.00 0.00 S ATOM 0 H CYS A 48 -3.776 0.980 -5.966 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.438 2.033 -4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.671 3.006 -6.787 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.340 3.999 -5.508 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.080 5.353 -6.579 1.00 0.00 H new ATOM 750 N ALA A 49 -2.911 2.155 -2.462 1.00 0.00 N ATOM 751 CA ALA A 49 -3.760 2.302 -1.274 1.00 0.00 C ATOM 752 C ALA A 49 -3.230 3.354 -0.303 1.00 0.00 C ATOM 753 O ALA A 49 -2.066 3.356 0.036 1.00 0.00 O ATOM 754 CB ALA A 49 -3.841 0.933 -0.638 1.00 0.00 C ATOM 0 H ALA A 49 -1.962 1.827 -2.282 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.750 2.661 -1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.464 0.983 0.255 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.278 0.228 -1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.840 0.599 -0.364 1.00 0.00 H new ATOM 760 N ASP A 50 -4.030 4.325 0.075 1.00 0.00 N ATOM 761 CA ASP A 50 -3.525 5.396 0.972 1.00 0.00 C ATOM 762 C ASP A 50 -3.086 4.777 2.316 1.00 0.00 C ATOM 763 O ASP A 50 -3.841 3.955 2.838 1.00 0.00 O ATOM 764 CB ASP A 50 -4.604 6.460 1.202 1.00 0.00 C ATOM 765 CG ASP A 50 -4.157 7.807 1.767 1.00 0.00 C ATOM 766 OD1 ASP A 50 -3.214 8.394 1.217 1.00 0.00 O ATOM 767 OD2 ASP A 50 -4.890 8.264 2.662 1.00 0.00 O ATOM 0 H ASP A 50 -5.007 4.415 -0.202 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.668 5.879 0.502 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.104 6.643 0.251 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.350 6.042 1.878 1.00 0.00 H new ATOM 773 N PRO A 51 -1.926 5.199 2.859 1.00 0.00 N ATOM 774 CA PRO A 51 -1.380 4.724 4.142 1.00 0.00 C ATOM 775 C PRO A 51 -2.133 5.268 5.345 1.00 0.00 C ATOM 776 O PRO A 51 -1.538 5.717 6.314 1.00 0.00 O ATOM 777 CB PRO A 51 0.104 5.058 4.134 1.00 0.00 C ATOM 778 CG PRO A 51 0.216 6.239 3.185 1.00 0.00 C ATOM 779 CD PRO A 51 -0.986 6.133 2.243 1.00 0.00 C ATOM 0 HA PRO A 51 -1.511 3.647 4.243 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.460 5.314 5.132 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.700 4.213 3.790 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.203 7.182 3.731 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.153 6.206 2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.450 7.109 2.098 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.676 5.778 1.260 1.00 0.00 H new ATOM 787 N LYS A 52 -3.462 5.185 5.247 1.00 0.00 N ATOM 788 CA LYS A 52 -4.396 5.696 6.276 1.00 0.00 C ATOM 789 C LYS A 52 -5.519 4.683 6.552 1.00 0.00 C ATOM 790 O LYS A 52 -6.645 5.022 6.928 1.00 0.00 O ATOM 791 CB LYS A 52 -4.962 7.060 5.835 1.00 0.00 C ATOM 792 CG LYS A 52 -3.922 8.082 5.371 1.00 0.00 C ATOM 793 CD LYS A 52 -2.862 8.418 6.416 1.00 0.00 C ATOM 794 CE LYS A 52 -3.032 9.849 6.888 1.00 0.00 C ATOM 795 NZ LYS A 52 -2.388 9.905 8.200 1.00 0.00 N ATOM 0 H LYS A 52 -3.933 4.759 4.448 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.852 5.835 7.210 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.672 6.895 5.024 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.522 7.488 6.666 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.427 7.700 4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.435 9.000 5.083 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.945 7.735 7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.867 8.282 5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.569 10.549 6.193 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.086 10.118 6.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.468 10.868 8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.854 9.234 8.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.384 9.653 8.105 1.00 0.00 H new ATOM 809 N GLN A 53 -5.215 3.425 6.281 1.00 0.00 N ATOM 810 CA GLN A 53 -6.141 2.306 6.522 1.00 0.00 C ATOM 811 C GLN A 53 -5.513 1.241 7.423 1.00 0.00 C ATOM 812 O GLN A 53 -4.332 1.308 7.714 1.00 0.00 O ATOM 813 CB GLN A 53 -6.599 1.683 5.199 1.00 0.00 C ATOM 814 CG GLN A 53 -7.731 2.521 4.608 1.00 0.00 C ATOM 815 CD GLN A 53 -8.513 1.729 3.564 1.00 0.00 C ATOM 816 OE1 GLN A 53 -8.901 0.587 3.762 1.00 0.00 O ATOM 817 NE2 GLN A 53 -8.769 2.347 2.432 1.00 0.00 N ATOM 0 H GLN A 53 -4.319 3.139 5.886 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.013 2.709 7.038 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.765 1.634 4.499 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -6.937 0.660 5.364 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.403 2.843 5.404 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -7.321 3.423 4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.437 3.300 2.285 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.300 1.873 1.701 1.00 0.00 H new ATOM 826 N ASN A 54 -6.267 0.175 7.676 1.00 0.00 N ATOM 827 CA ASN A 54 -5.823 -0.943 8.515 1.00 0.00 C ATOM 828 C ASN A 54 -4.988 -1.942 7.736 1.00 0.00 C ATOM 829 O ASN A 54 -3.792 -2.030 7.965 1.00 0.00 O ATOM 830 CB ASN A 54 -7.044 -1.650 9.121 1.00 0.00 C ATOM 831 CG ASN A 54 -7.000 -1.637 10.642 1.00 0.00 C ATOM 832 OD1 ASN A 54 -6.231 -0.948 11.302 1.00 0.00 O ATOM 833 ND2 ASN A 54 -7.863 -2.444 11.209 1.00 0.00 N ATOM 0 H ASN A 54 -7.210 0.058 7.304 1.00 0.00 H new ATOM 0 HA ASN A 54 -5.195 -0.534 9.307 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -7.956 -1.161 8.778 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -7.082 -2.680 8.766 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -7.907 -2.511 12.226 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -8.491 -3.005 10.633 1.00 0.00 H new ATOM 840 N TRP A 55 -5.594 -2.645 6.775 1.00 0.00 N ATOM 841 CA TRP A 55 -4.905 -3.611 5.895 1.00 0.00 C ATOM 842 C TRP A 55 -3.625 -3.005 5.285 1.00 0.00 C ATOM 843 O TRP A 55 -2.549 -3.575 5.414 1.00 0.00 O ATOM 844 CB TRP A 55 -5.858 -4.068 4.795 1.00 0.00 C ATOM 845 CG TRP A 55 -6.135 -2.991 3.739 1.00 0.00 C ATOM 846 CD1 TRP A 55 -6.919 -1.922 3.909 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.572 -2.897 2.471 1.00 0.00 C ATOM 848 NE1 TRP A 55 -6.880 -1.166 2.817 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.110 -1.741 1.895 1.00 0.00 C ATOM 850 CE3 TRP A 55 -4.816 -3.793 1.684 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -5.933 -1.472 0.514 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.700 -3.565 0.300 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.259 -2.415 -0.283 1.00 0.00 C ATOM 0 H TRP A 55 -6.591 -2.562 6.578 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.605 -4.471 6.494 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -5.440 -4.947 4.305 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.802 -4.374 5.247 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.495 -1.706 4.797 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.367 -0.277 2.702 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.332 -4.644 2.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.310 -0.557 0.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.177 -4.279 -0.319 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.171 -2.255 -1.347 1.00 0.00 H new ATOM 864 N VAL A 56 -3.752 -1.745 4.866 1.00 0.00 N ATOM 865 CA VAL A 56 -2.633 -0.921 4.378 1.00 0.00 C ATOM 866 C VAL A 56 -1.554 -0.799 5.452 1.00 0.00 C ATOM 867 O VAL A 56 -0.400 -1.107 5.188 1.00 0.00 O ATOM 868 CB VAL A 56 -3.189 0.439 3.951 1.00 0.00 C ATOM 869 CG1 VAL A 56 -2.123 1.515 3.867 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.817 0.341 2.581 1.00 0.00 C ATOM 0 H VAL A 56 -4.647 -1.256 4.854 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.157 -1.388 3.516 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.916 0.712 4.715 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.579 2.456 3.559 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.655 1.641 4.843 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.368 1.223 3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -4.208 1.316 2.290 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.066 0.021 1.859 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.630 -0.384 2.605 1.00 0.00 H new ATOM 880 N LYS A 57 -1.978 -0.319 6.618 1.00 0.00 N ATOM 881 CA LYS A 57 -1.093 -0.193 7.776 1.00 0.00 C ATOM 882 C LYS A 57 -0.438 -1.514 8.168 1.00 0.00 C ATOM 883 O LYS A 57 0.771 -1.567 8.136 1.00 0.00 O ATOM 884 CB LYS A 57 -1.846 0.364 8.980 1.00 0.00 C ATOM 885 CG LYS A 57 -1.618 1.879 9.069 1.00 0.00 C ATOM 886 CD LYS A 57 -1.001 2.283 10.404 1.00 0.00 C ATOM 887 CE LYS A 57 0.285 1.516 10.711 1.00 0.00 C ATOM 888 NZ LYS A 57 1.383 2.437 11.009 1.00 0.00 N ATOM 0 H LYS A 57 -2.935 -0.009 6.788 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.305 0.498 7.476 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.911 0.150 8.887 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.502 -0.121 9.894 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.965 2.196 8.256 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.567 2.398 8.936 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.789 3.352 10.394 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.723 2.109 11.202 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.123 0.850 11.559 1.00 0.00 H new ATOM 0 HE3 LYS A 57 0.551 0.889 9.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.246 1.894 11.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 1.550 3.055 10.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.135 3.017 11.835 1.00 0.00 H new ATOM 902 N ARG A 58 -1.211 -2.588 8.292 1.00 0.00 N ATOM 903 CA ARG A 58 -0.725 -3.966 8.563 1.00 0.00 C ATOM 904 C ARG A 58 0.322 -4.430 7.555 1.00 0.00 C ATOM 905 O ARG A 58 1.432 -4.809 7.915 1.00 0.00 O ATOM 906 CB ARG A 58 -1.887 -4.956 8.530 1.00 0.00 C ATOM 907 CG ARG A 58 -2.771 -4.847 9.772 1.00 0.00 C ATOM 908 CD ARG A 58 -2.215 -5.672 10.923 1.00 0.00 C ATOM 909 NE ARG A 58 -2.875 -6.992 10.958 1.00 0.00 N ATOM 910 CZ ARG A 58 -2.543 -8.013 11.748 1.00 0.00 C ATOM 911 NH1 ARG A 58 -1.501 -7.955 12.563 1.00 0.00 N ATOM 912 NH2 ARG A 58 -3.265 -9.126 11.711 1.00 0.00 N ATOM 0 H ARG A 58 -2.226 -2.538 8.207 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.266 -3.937 9.551 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.490 -4.777 7.640 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.496 -5.971 8.452 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.848 -3.803 10.075 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.779 -5.185 9.534 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -1.138 -5.797 10.806 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.375 -5.150 11.867 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.657 -7.136 10.319 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.927 -7.112 12.598 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.272 -8.753 13.156 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.065 -9.194 11.082 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -3.020 -9.913 12.311 1.00 0.00 H new ATOM 926 N ALA A 59 -0.018 -4.354 6.275 1.00 0.00 N ATOM 927 CA ALA A 59 0.936 -4.702 5.214 1.00 0.00 C ATOM 928 C ALA A 59 2.200 -3.841 5.284 1.00 0.00 C ATOM 929 O ALA A 59 3.287 -4.401 5.442 1.00 0.00 O ATOM 930 CB ALA A 59 0.224 -4.539 3.884 1.00 0.00 C ATOM 0 H ALA A 59 -0.936 -4.058 5.942 1.00 0.00 H new ATOM 0 HA ALA A 59 1.269 -5.732 5.337 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.907 -4.790 3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.640 -5.203 3.850 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.107 -3.506 3.773 1.00 0.00 H new ATOM 936 N VAL A 60 2.006 -2.547 5.548 1.00 0.00 N ATOM 937 CA VAL A 60 3.113 -1.619 5.840 1.00 0.00 C ATOM 938 C VAL A 60 3.861 -1.988 7.118 1.00 0.00 C ATOM 939 O VAL A 60 5.050 -1.780 7.195 1.00 0.00 O ATOM 940 CB VAL A 60 2.643 -0.160 5.817 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.397 0.860 6.698 1.00 0.00 C ATOM 942 CG2 VAL A 60 2.757 0.279 4.368 1.00 0.00 C ATOM 0 H VAL A 60 1.085 -2.110 5.567 1.00 0.00 H new ATOM 0 HA VAL A 60 3.843 -1.722 5.037 1.00 0.00 H new ATOM 0 HB VAL A 60 1.639 -0.158 6.243 1.00 0.00 H new ATOM 0 HG11 VAL A 60 2.950 1.847 6.576 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.329 0.558 7.743 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.444 0.896 6.398 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.436 1.317 4.276 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.793 0.189 4.041 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.124 -0.353 3.745 1.00 0.00 H new ATOM 952 N ASN A 61 3.166 -2.521 8.108 1.00 0.00 N ATOM 953 CA ASN A 61 3.726 -2.887 9.422 1.00 0.00 C ATOM 954 C ASN A 61 4.838 -3.930 9.235 1.00 0.00 C ATOM 955 O ASN A 61 5.975 -3.687 9.600 1.00 0.00 O ATOM 956 CB ASN A 61 2.624 -3.475 10.304 1.00 0.00 C ATOM 957 CG ASN A 61 3.093 -3.643 11.741 1.00 0.00 C ATOM 958 OD1 ASN A 61 2.930 -2.765 12.576 1.00 0.00 O ATOM 959 ND2 ASN A 61 3.734 -4.749 12.040 1.00 0.00 N ATOM 0 H ASN A 61 2.169 -2.721 8.030 1.00 0.00 H new ATOM 0 HA ASN A 61 4.137 -1.997 9.898 1.00 0.00 H new ATOM 0 HB2 ASN A 61 1.750 -2.824 10.279 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.314 -4.441 9.906 1.00 0.00 H new ATOM 0 HD21 ASN A 61 4.104 -4.885 12.981 1.00 0.00 H new ATOM 0 HD22 ASN A 61 3.862 -5.472 11.332 1.00 0.00 H new ATOM 966 N LEU A 62 4.508 -5.036 8.573 1.00 0.00 N ATOM 967 CA LEU A 62 5.530 -6.051 8.225 1.00 0.00 C ATOM 968 C LEU A 62 6.686 -5.466 7.403 1.00 0.00 C ATOM 969 O LEU A 62 7.848 -5.658 7.745 1.00 0.00 O ATOM 970 CB LEU A 62 4.925 -7.255 7.506 1.00 0.00 C ATOM 971 CG LEU A 62 4.177 -8.153 8.489 1.00 0.00 C ATOM 972 CD1 LEU A 62 2.678 -7.827 8.505 1.00 0.00 C ATOM 973 CD2 LEU A 62 4.370 -9.607 8.070 1.00 0.00 C ATOM 0 H LEU A 62 3.562 -5.261 8.266 1.00 0.00 H new ATOM 0 HA LEU A 62 5.939 -6.393 9.175 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.244 -6.914 6.727 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.713 -7.824 7.014 1.00 0.00 H new ATOM 0 HG LEU A 62 4.575 -7.985 9.490 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.171 -8.482 9.214 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.535 -6.789 8.804 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.262 -7.979 7.509 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.840 -10.259 8.764 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.976 -9.751 7.064 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.432 -9.851 8.082 1.00 0.00 H new ATOM 985 N LEU A 63 6.336 -4.567 6.479 1.00 0.00 N ATOM 986 CA LEU A 63 7.327 -3.773 5.715 1.00 0.00 C ATOM 987 C LEU A 63 8.130 -2.828 6.609 1.00 0.00 C ATOM 988 O LEU A 63 9.275 -2.539 6.285 1.00 0.00 O ATOM 989 CB LEU A 63 6.642 -2.993 4.592 1.00 0.00 C ATOM 990 CG LEU A 63 7.214 -1.643 4.109 1.00 0.00 C ATOM 991 CD1 LEU A 63 6.904 -1.407 2.636 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.654 -0.492 4.945 1.00 0.00 C ATOM 0 H LEU A 63 5.367 -4.363 6.234 1.00 0.00 H new ATOM 0 HA LEU A 63 8.033 -4.480 5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.598 -3.652 3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.615 -2.812 4.908 1.00 0.00 H new ATOM 0 HG LEU A 63 8.296 -1.681 4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.320 -0.448 2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.346 -2.205 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.824 -1.399 2.488 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.069 0.451 4.590 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.568 -0.469 4.852 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.925 -0.636 5.991 1.00 0.00 H new ATOM 1004 N SER A 64 7.529 -2.306 7.656 1.00 0.00 N ATOM 1005 CA SER A 64 8.156 -1.365 8.590 1.00 0.00 C ATOM 1006 C SER A 64 9.304 -2.081 9.263 1.00 0.00 C ATOM 1007 O SER A 64 10.376 -1.514 9.363 1.00 0.00 O ATOM 1008 CB SER A 64 7.195 -0.803 9.656 1.00 0.00 C ATOM 1009 OG SER A 64 7.316 -1.501 10.906 1.00 0.00 O ATOM 0 H SER A 64 6.562 -2.524 7.898 1.00 0.00 H new ATOM 0 HA SER A 64 8.491 -0.502 8.015 1.00 0.00 H new ATOM 0 HB2 SER A 64 7.402 0.256 9.810 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.169 -0.878 9.296 1.00 0.00 H new ATOM 0 HG SER A 64 6.916 -2.392 10.823 1.00 0.00 H new ATOM 1015 N LEU A 65 9.152 -3.365 9.560 1.00 0.00 N ATOM 1016 CA LEU A 65 10.243 -4.171 10.131 1.00 0.00 C ATOM 1017 C LEU A 65 11.234 -4.632 9.049 1.00 0.00 C ATOM 1018 O LEU A 65 12.402 -4.907 9.342 1.00 0.00 O ATOM 1019 CB LEU A 65 9.650 -5.347 10.909 1.00 0.00 C ATOM 1020 CG LEU A 65 8.754 -4.849 12.056 1.00 0.00 C ATOM 1021 CD1 LEU A 65 7.543 -5.766 12.197 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.518 -4.702 13.368 1.00 0.00 C ATOM 0 H LEU A 65 8.283 -3.880 9.417 1.00 0.00 H new ATOM 0 HA LEU A 65 10.817 -3.554 10.822 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.069 -5.978 10.236 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.453 -5.964 11.311 1.00 0.00 H new ATOM 0 HG LEU A 65 8.404 -3.847 11.806 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.910 -5.411 13.010 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.974 -5.763 11.267 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.878 -6.780 12.415 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.841 -4.348 14.146 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.931 -5.668 13.659 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.329 -3.985 13.239 1.00 0.00 H new ATOM 1034 N ARG A 66 10.765 -4.673 7.800 1.00 0.00 N ATOM 1035 CA ARG A 66 11.551 -5.062 6.620 1.00 0.00 C ATOM 1036 C ARG A 66 12.387 -3.881 6.080 1.00 0.00 C ATOM 1037 O ARG A 66 13.610 -3.842 6.241 1.00 0.00 O ATOM 1038 CB ARG A 66 10.626 -5.614 5.525 1.00 0.00 C ATOM 1039 CG ARG A 66 11.390 -6.212 4.348 1.00 0.00 C ATOM 1040 CD ARG A 66 11.510 -7.721 4.541 1.00 0.00 C ATOM 1041 NE ARG A 66 12.501 -8.299 3.619 1.00 0.00 N ATOM 1042 CZ ARG A 66 13.019 -9.528 3.719 1.00 0.00 C ATOM 1043 NH1 ARG A 66 12.619 -10.357 4.677 1.00 0.00 N ATOM 1044 NH2 ARG A 66 13.933 -9.937 2.865 1.00 0.00 N ATOM 0 H ARG A 66 9.801 -4.430 7.572 1.00 0.00 H new ATOM 0 HA ARG A 66 12.247 -5.844 6.924 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.977 -6.377 5.955 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.981 -4.813 5.164 1.00 0.00 H new ATOM 0 HG2 ARG A 66 10.872 -5.993 3.414 1.00 0.00 H new ATOM 0 HG3 ARG A 66 12.381 -5.763 4.276 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.798 -7.937 5.570 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.540 -8.190 4.376 1.00 0.00 H new ATOM 0 HE ARG A 66 12.817 -7.717 2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.910 -10.059 5.346 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.021 -11.292 4.743 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.250 -9.315 2.121 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.324 -10.876 2.947 1.00 0.00 H new