USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 518 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 79 GLN : amide:sc= -1.08 K(o=-1.3,f=-5.8!) USER MOD Set 1.2: A 83 THR OG1 : rot -178:sc= -0.238 USER MOD Single : A 17 SER OG : rot -160:sc= -1.64! USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= -0.277 (180deg=-0.324) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.395 K(o=-0.39,f=-1.9!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -1.19 X(o=-1.2,f=-1.6) USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= -0.0128 USER MOD Single : A 60 GLN : amide:sc= -0.523 X(o=-0.52,f=-0.035) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -2.21 X(o=-2.2,f=-1.8) USER MOD Single : A 73 THR OG1 : rot 59:sc= -6.08! USER MOD Single : A 75 LYS NZ :NH3+ 144:sc= 0.149 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N ALA A 14 1.472 -10.947 8.230 1.00 0.00 N ATOM 91 CA ALA A 14 1.530 -9.867 7.219 1.00 0.00 C ATOM 92 C ALA A 14 0.448 -8.835 7.513 1.00 0.00 C ATOM 93 O ALA A 14 0.624 -7.662 7.261 1.00 0.00 O ATOM 94 CB ALA A 14 1.344 -10.428 5.819 1.00 0.00 C ATOM 0 HA ALA A 14 2.510 -9.393 7.270 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.390 -9.617 5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.134 -11.149 5.608 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.374 -10.921 5.751 1.00 0.00 H new ATOM 100 N VAL A 15 -0.666 -9.247 8.060 1.00 0.00 N ATOM 101 CA VAL A 15 -1.728 -8.255 8.380 1.00 0.00 C ATOM 102 C VAL A 15 -1.063 -7.071 9.076 1.00 0.00 C ATOM 103 O VAL A 15 -1.159 -5.933 8.635 1.00 0.00 O ATOM 104 CB VAL A 15 -2.771 -8.883 9.294 1.00 0.00 C ATOM 105 CG1 VAL A 15 -3.655 -7.778 9.876 1.00 0.00 C ATOM 106 CG2 VAL A 15 -3.626 -9.850 8.471 1.00 0.00 C ATOM 0 H VAL A 15 -0.883 -10.215 8.296 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.230 -7.927 7.470 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.287 -9.423 10.107 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.405 -8.220 10.532 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.039 -7.082 10.446 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.151 -7.244 9.065 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.378 -10.308 9.113 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.119 -9.305 7.666 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.990 -10.627 8.046 1.00 0.00 H new ATOM 116 N GLU A 16 -0.340 -7.335 10.133 1.00 0.00 N ATOM 117 CA GLU A 16 0.374 -6.236 10.820 1.00 0.00 C ATOM 118 C GLU A 16 1.471 -5.759 9.874 1.00 0.00 C ATOM 119 O GLU A 16 1.740 -4.580 9.763 1.00 0.00 O ATOM 120 CB GLU A 16 0.977 -6.742 12.134 1.00 0.00 C ATOM 121 CG GLU A 16 -0.009 -6.486 13.275 1.00 0.00 C ATOM 122 CD GLU A 16 0.575 -7.008 14.589 1.00 0.00 C ATOM 123 OE1 GLU A 16 0.844 -8.197 14.664 1.00 0.00 O ATOM 124 OE2 GLU A 16 0.739 -6.212 15.498 1.00 0.00 O ATOM 0 H GLU A 16 -0.218 -8.261 10.543 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.304 -5.418 11.064 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.197 -7.807 12.060 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.921 -6.235 12.333 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.216 -5.419 13.357 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.958 -6.980 13.066 1.00 0.00 H new ATOM 131 N SER A 17 2.094 -6.670 9.164 1.00 0.00 N ATOM 132 CA SER A 17 3.149 -6.245 8.203 1.00 0.00 C ATOM 133 C SER A 17 2.599 -5.102 7.351 1.00 0.00 C ATOM 134 O SER A 17 3.181 -4.035 7.261 1.00 0.00 O ATOM 135 CB SER A 17 3.548 -7.394 7.291 1.00 0.00 C ATOM 136 OG SER A 17 4.089 -8.449 8.080 1.00 0.00 O ATOM 0 H SER A 17 1.918 -7.674 9.210 1.00 0.00 H new ATOM 0 HA SER A 17 4.028 -5.925 8.762 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.682 -7.749 6.732 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.283 -7.056 6.560 1.00 0.00 H new ATOM 0 HG SER A 17 4.627 -9.039 7.512 1.00 0.00 H new ATOM 142 N LYS A 18 1.468 -5.315 6.728 1.00 0.00 N ATOM 143 CA LYS A 18 0.876 -4.241 5.889 1.00 0.00 C ATOM 144 C LYS A 18 0.606 -3.027 6.764 1.00 0.00 C ATOM 145 O LYS A 18 1.259 -2.010 6.638 1.00 0.00 O ATOM 146 CB LYS A 18 -0.442 -4.715 5.272 1.00 0.00 C ATOM 147 CG LYS A 18 -1.152 -3.527 4.615 1.00 0.00 C ATOM 148 CD LYS A 18 -1.243 -3.761 3.108 1.00 0.00 C ATOM 149 CE LYS A 18 -1.301 -2.415 2.382 1.00 0.00 C ATOM 150 NZ LYS A 18 -2.490 -2.389 1.483 1.00 0.00 N ATOM 0 H LYS A 18 0.934 -6.183 6.766 1.00 0.00 H new ATOM 0 HA LYS A 18 1.571 -3.987 5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.251 -5.493 4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.079 -5.154 6.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.150 -3.407 5.037 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.607 -2.605 4.819 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.381 -4.333 2.766 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.130 -4.350 2.874 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.360 -1.601 3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.390 -2.262 1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.494 -1.503 0.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.449 -3.197 0.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.358 -2.449 2.053 1.00 0.00 H new ATOM 164 N LEU A 19 -0.352 -3.133 7.655 1.00 0.00 N ATOM 165 CA LEU A 19 -0.677 -1.981 8.549 1.00 0.00 C ATOM 166 C LEU A 19 0.613 -1.279 8.970 1.00 0.00 C ATOM 167 O LEU A 19 0.726 -0.079 8.876 1.00 0.00 O ATOM 168 CB LEU A 19 -1.420 -2.489 9.785 1.00 0.00 C ATOM 169 CG LEU A 19 -2.919 -2.534 9.490 1.00 0.00 C ATOM 170 CD1 LEU A 19 -3.600 -3.520 10.438 1.00 0.00 C ATOM 171 CD2 LEU A 19 -3.513 -1.140 9.688 1.00 0.00 C ATOM 0 H LEU A 19 -0.921 -3.967 7.800 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.311 -1.273 8.015 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.061 -3.482 10.057 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.224 -1.836 10.635 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.079 -2.857 8.461 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.669 -3.550 10.225 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.174 -4.513 10.297 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.444 -3.201 11.468 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.582 -1.167 9.479 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.353 -0.819 10.717 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.028 -0.438 9.009 1.00 0.00 H new ATOM 183 N ALA A 20 1.597 -2.008 9.412 1.00 0.00 N ATOM 184 CA ALA A 20 2.872 -1.347 9.804 1.00 0.00 C ATOM 185 C ALA A 20 3.321 -0.448 8.647 1.00 0.00 C ATOM 186 O ALA A 20 3.572 0.730 8.821 1.00 0.00 O ATOM 187 CB ALA A 20 3.935 -2.409 10.082 1.00 0.00 C ATOM 0 H ALA A 20 1.576 -3.022 9.518 1.00 0.00 H new ATOM 0 HA ALA A 20 2.730 -0.751 10.706 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.868 -1.924 10.369 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.599 -3.057 10.892 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.097 -3.005 9.184 1.00 0.00 H new ATOM 193 N GLU A 21 3.401 -0.991 7.459 1.00 0.00 N ATOM 194 CA GLU A 21 3.806 -0.155 6.293 1.00 0.00 C ATOM 195 C GLU A 21 2.789 0.980 6.139 1.00 0.00 C ATOM 196 O GLU A 21 3.121 2.144 6.234 1.00 0.00 O ATOM 197 CB GLU A 21 3.821 -1.009 5.023 1.00 0.00 C ATOM 198 CG GLU A 21 5.211 -0.953 4.386 1.00 0.00 C ATOM 199 CD GLU A 21 5.152 -0.123 3.103 1.00 0.00 C ATOM 200 OE1 GLU A 21 4.118 0.476 2.856 1.00 0.00 O ATOM 201 OE2 GLU A 21 6.140 -0.101 2.388 1.00 0.00 O ATOM 0 H GLU A 21 3.205 -1.970 7.248 1.00 0.00 H new ATOM 0 HA GLU A 21 4.804 0.252 6.453 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.560 -2.040 5.262 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.072 -0.646 4.319 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.925 -0.514 5.083 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.562 -1.961 4.164 1.00 0.00 H new ATOM 208 N ILE A 22 1.545 0.639 5.924 1.00 0.00 N ATOM 209 CA ILE A 22 0.490 1.695 5.789 1.00 0.00 C ATOM 210 C ILE A 22 0.712 2.732 6.890 1.00 0.00 C ATOM 211 O ILE A 22 0.709 3.925 6.656 1.00 0.00 O ATOM 212 CB ILE A 22 -0.927 1.063 5.862 1.00 0.00 C ATOM 213 CG1 ILE A 22 -1.602 1.348 7.200 1.00 0.00 C ATOM 214 CG2 ILE A 22 -0.871 -0.445 5.641 1.00 0.00 C ATOM 215 CD1 ILE A 22 -2.016 2.815 7.219 1.00 0.00 C ATOM 0 H ILE A 22 1.212 -0.321 5.836 1.00 0.00 H new ATOM 0 HA ILE A 22 0.562 2.185 4.818 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.515 1.521 5.067 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.472 0.705 7.332 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.920 1.134 8.023 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.878 -0.859 5.698 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.448 -0.653 4.658 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.247 -0.902 6.409 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.502 3.044 8.168 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.133 3.444 7.103 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.709 3.008 6.400 1.00 0.00 H new ATOM 227 N TRP A 23 0.903 2.272 8.084 1.00 0.00 N ATOM 228 CA TRP A 23 1.130 3.189 9.232 1.00 0.00 C ATOM 229 C TRP A 23 2.214 4.215 8.875 1.00 0.00 C ATOM 230 O TRP A 23 1.970 5.403 8.841 1.00 0.00 O ATOM 231 CB TRP A 23 1.601 2.365 10.430 1.00 0.00 C ATOM 232 CG TRP A 23 0.448 2.009 11.310 1.00 0.00 C ATOM 233 CD1 TRP A 23 -0.624 1.268 10.946 1.00 0.00 C ATOM 234 CD2 TRP A 23 0.244 2.365 12.704 1.00 0.00 C ATOM 235 NE1 TRP A 23 -1.471 1.146 12.034 1.00 0.00 N ATOM 236 CE2 TRP A 23 -0.977 1.809 13.142 1.00 0.00 C ATOM 237 CE3 TRP A 23 0.998 3.111 13.618 1.00 0.00 C ATOM 238 CZ2 TRP A 23 -1.437 1.990 14.448 1.00 0.00 C ATOM 239 CZ3 TRP A 23 0.544 3.298 14.932 1.00 0.00 C ATOM 240 CH2 TRP A 23 -0.673 2.738 15.348 1.00 0.00 C ATOM 0 H TRP A 23 0.912 1.280 8.322 1.00 0.00 H new ATOM 0 HA TRP A 23 0.204 3.713 9.469 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.094 1.457 10.082 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.339 2.930 10.999 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.791 0.842 9.968 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.351 0.631 12.020 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.937 3.546 13.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.375 1.556 14.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.135 3.876 15.627 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.019 2.884 16.361 1.00 0.00 H new ATOM 251 N GLU A 24 3.414 3.759 8.626 1.00 0.00 N ATOM 252 CA GLU A 24 4.526 4.702 8.292 1.00 0.00 C ATOM 253 C GLU A 24 4.194 5.473 7.006 1.00 0.00 C ATOM 254 O GLU A 24 4.437 6.659 6.899 1.00 0.00 O ATOM 255 CB GLU A 24 5.832 3.892 8.122 1.00 0.00 C ATOM 256 CG GLU A 24 6.692 4.434 6.965 1.00 0.00 C ATOM 257 CD GLU A 24 8.009 3.657 6.899 1.00 0.00 C ATOM 258 OE1 GLU A 24 7.955 2.439 6.861 1.00 0.00 O ATOM 259 OE2 GLU A 24 9.050 4.295 6.884 1.00 0.00 O ATOM 0 H GLU A 24 3.674 2.773 8.639 1.00 0.00 H new ATOM 0 HA GLU A 24 4.654 5.427 9.096 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.405 3.927 9.049 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.590 2.846 7.936 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.154 4.338 6.022 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.891 5.496 7.112 1.00 0.00 H new ATOM 266 N ARG A 25 3.667 4.801 6.026 1.00 0.00 N ATOM 267 CA ARG A 25 3.342 5.478 4.739 1.00 0.00 C ATOM 268 C ARG A 25 2.274 6.562 4.948 1.00 0.00 C ATOM 269 O ARG A 25 2.511 7.734 4.728 1.00 0.00 O ATOM 270 CB ARG A 25 2.823 4.426 3.748 1.00 0.00 C ATOM 271 CG ARG A 25 1.940 5.088 2.684 1.00 0.00 C ATOM 272 CD ARG A 25 2.218 4.462 1.320 1.00 0.00 C ATOM 273 NE ARG A 25 2.888 5.464 0.447 1.00 0.00 N ATOM 274 CZ ARG A 25 2.201 6.095 -0.465 1.00 0.00 C ATOM 275 NH1 ARG A 25 1.357 7.028 -0.117 1.00 0.00 N ATOM 276 NH2 ARG A 25 2.359 5.794 -1.725 1.00 0.00 N ATOM 0 H ARG A 25 3.445 3.806 6.059 1.00 0.00 H new ATOM 0 HA ARG A 25 4.240 5.956 4.348 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.663 3.921 3.271 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.253 3.664 4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.888 4.965 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.137 6.159 2.650 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.850 3.581 1.433 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.286 4.129 0.863 1.00 0.00 H new ATOM 0 HE ARG A 25 3.883 5.657 0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.235 7.264 0.868 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.820 7.521 -0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.019 5.066 -1.996 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.822 6.287 -2.438 1.00 0.00 H new ATOM 290 N VAL A 26 1.091 6.168 5.322 1.00 0.00 N ATOM 291 CA VAL A 26 -0.013 7.156 5.493 1.00 0.00 C ATOM 292 C VAL A 26 0.220 8.062 6.706 1.00 0.00 C ATOM 293 O VAL A 26 -0.179 9.209 6.709 1.00 0.00 O ATOM 294 CB VAL A 26 -1.329 6.401 5.670 1.00 0.00 C ATOM 295 CG1 VAL A 26 -2.497 7.340 5.369 1.00 0.00 C ATOM 296 CG2 VAL A 26 -1.366 5.216 4.702 1.00 0.00 C ATOM 0 H VAL A 26 0.838 5.200 5.518 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.047 7.788 4.606 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.408 6.038 6.695 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.437 6.803 5.495 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.469 8.187 6.054 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.419 7.700 4.343 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.304 4.675 4.825 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.289 5.580 3.678 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.531 4.548 4.913 1.00 0.00 H new ATOM 306 N LEU A 27 0.838 7.570 7.743 1.00 0.00 N ATOM 307 CA LEU A 27 1.053 8.431 8.941 1.00 0.00 C ATOM 308 C LEU A 27 2.355 9.226 8.796 1.00 0.00 C ATOM 309 O LEU A 27 2.453 10.350 9.245 1.00 0.00 O ATOM 310 CB LEU A 27 1.099 7.555 10.192 1.00 0.00 C ATOM 311 CG LEU A 27 -0.105 6.609 10.170 1.00 0.00 C ATOM 312 CD1 LEU A 27 -0.032 5.645 11.354 1.00 0.00 C ATOM 313 CD2 LEU A 27 -1.395 7.430 10.259 1.00 0.00 C ATOM 0 H LEU A 27 1.201 6.619 7.814 1.00 0.00 H new ATOM 0 HA LEU A 27 0.229 9.139 9.030 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.028 6.985 10.221 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.077 8.174 11.089 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.096 6.036 9.243 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.892 4.975 11.332 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.885 5.060 11.291 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.038 6.211 12.285 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.255 6.760 10.244 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.398 8.003 11.186 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.451 8.112 9.411 1.00 0.00 H new ATOM 325 N GLY A 28 3.348 8.667 8.164 1.00 0.00 N ATOM 326 CA GLY A 28 4.626 9.416 7.986 1.00 0.00 C ATOM 327 C GLY A 28 5.554 9.175 9.178 1.00 0.00 C ATOM 328 O GLY A 28 5.969 10.099 9.850 1.00 0.00 O ATOM 0 H GLY A 28 3.332 7.729 7.764 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.116 9.099 7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.420 10.482 7.887 1.00 0.00 H new ATOM 332 N VAL A 29 5.894 7.944 9.439 1.00 0.00 N ATOM 333 CA VAL A 29 6.811 7.647 10.579 1.00 0.00 C ATOM 334 C VAL A 29 7.925 6.733 10.081 1.00 0.00 C ATOM 335 O VAL A 29 7.934 6.323 8.937 1.00 0.00 O ATOM 336 CB VAL A 29 6.059 6.940 11.717 1.00 0.00 C ATOM 337 CG1 VAL A 29 6.315 7.679 13.031 1.00 0.00 C ATOM 338 CG2 VAL A 29 4.556 6.924 11.431 1.00 0.00 C ATOM 0 H VAL A 29 5.578 7.129 8.913 1.00 0.00 H new ATOM 0 HA VAL A 29 7.217 8.584 10.960 1.00 0.00 H new ATOM 0 HB VAL A 29 6.417 5.913 11.792 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.782 7.179 13.840 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.384 7.679 13.246 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.962 8.707 12.945 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.036 6.420 12.246 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.191 7.948 11.346 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.369 6.393 10.498 1.00 0.00 H new ATOM 348 N SER A 30 8.865 6.404 10.919 1.00 0.00 N ATOM 349 CA SER A 30 9.963 5.512 10.464 1.00 0.00 C ATOM 350 C SER A 30 10.189 4.404 11.493 1.00 0.00 C ATOM 351 O SER A 30 11.304 4.000 11.756 1.00 0.00 O ATOM 352 CB SER A 30 11.247 6.324 10.288 1.00 0.00 C ATOM 353 OG SER A 30 11.470 6.551 8.903 1.00 0.00 O ATOM 0 H SER A 30 8.921 6.711 11.890 1.00 0.00 H new ATOM 0 HA SER A 30 9.689 5.063 9.509 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.166 7.274 10.816 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.092 5.789 10.722 1.00 0.00 H new ATOM 0 HG SER A 30 12.291 7.073 8.785 1.00 0.00 H new ATOM 359 N GLY A 31 9.132 3.908 12.065 1.00 0.00 N ATOM 360 CA GLY A 31 9.258 2.816 13.070 1.00 0.00 C ATOM 361 C GLY A 31 7.992 1.959 13.012 1.00 0.00 C ATOM 362 O GLY A 31 7.862 1.096 12.167 1.00 0.00 O ATOM 0 H GLY A 31 8.177 4.214 11.879 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.138 2.208 12.861 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.389 3.233 14.069 1.00 0.00 H new ATOM 366 N ILE A 32 7.040 2.203 13.876 1.00 0.00 N ATOM 367 CA ILE A 32 5.782 1.409 13.826 1.00 0.00 C ATOM 368 C ILE A 32 6.109 -0.086 13.848 1.00 0.00 C ATOM 369 O ILE A 32 6.520 -0.659 12.858 1.00 0.00 O ATOM 370 CB ILE A 32 5.038 1.766 12.537 1.00 0.00 C ATOM 371 CG1 ILE A 32 5.044 3.289 12.366 1.00 0.00 C ATOM 372 CG2 ILE A 32 3.596 1.268 12.618 1.00 0.00 C ATOM 373 CD1 ILE A 32 4.799 3.647 10.901 1.00 0.00 C ATOM 0 H ILE A 32 7.081 2.913 14.608 1.00 0.00 H new ATOM 0 HA ILE A 32 5.159 1.638 14.690 1.00 0.00 H new ATOM 0 HB ILE A 32 5.531 1.294 11.687 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.273 3.737 12.993 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.000 3.697 12.695 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.070 1.524 11.698 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.592 0.186 12.749 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.096 1.738 13.465 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.804 4.731 10.786 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.585 3.212 10.284 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.832 3.253 10.587 1.00 0.00 H new ATOM 385 N GLY A 33 5.932 -0.723 14.973 1.00 0.00 N ATOM 386 CA GLY A 33 6.236 -2.179 15.061 1.00 0.00 C ATOM 387 C GLY A 33 4.935 -2.979 15.149 1.00 0.00 C ATOM 388 O GLY A 33 4.495 -3.572 14.184 1.00 0.00 O ATOM 0 H GLY A 33 5.590 -0.298 15.835 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.808 -2.493 14.188 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.855 -2.378 15.936 1.00 0.00 H new ATOM 392 N ILE A 34 4.320 -3.012 16.301 1.00 0.00 N ATOM 393 CA ILE A 34 3.054 -3.788 16.443 1.00 0.00 C ATOM 394 C ILE A 34 2.346 -3.401 17.752 1.00 0.00 C ATOM 395 O ILE A 34 2.727 -3.846 18.814 1.00 0.00 O ATOM 396 CB ILE A 34 3.371 -5.288 16.467 1.00 0.00 C ATOM 397 CG1 ILE A 34 4.801 -5.516 16.971 1.00 0.00 C ATOM 398 CG2 ILE A 34 3.239 -5.855 15.054 1.00 0.00 C ATOM 399 CD1 ILE A 34 4.884 -5.179 18.462 1.00 0.00 C ATOM 0 H ILE A 34 4.638 -2.538 17.146 1.00 0.00 H new ATOM 0 HA ILE A 34 2.403 -3.562 15.599 1.00 0.00 H new ATOM 0 HB ILE A 34 2.672 -5.790 17.136 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.094 -6.553 16.806 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.498 -4.895 16.409 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.464 -6.921 15.067 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.221 -5.703 14.695 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.938 -5.345 14.391 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.902 -5.342 18.816 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.610 -4.135 18.615 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.199 -5.819 19.018 1.00 0.00 H new ATOM 411 N LEU A 35 1.323 -2.578 17.663 1.00 0.00 N ATOM 412 CA LEU A 35 0.549 -2.131 18.861 1.00 0.00 C ATOM 413 C LEU A 35 0.956 -0.703 19.219 1.00 0.00 C ATOM 414 O LEU A 35 1.003 -0.322 20.372 1.00 0.00 O ATOM 415 CB LEU A 35 0.770 -3.056 20.059 1.00 0.00 C ATOM 416 CG LEU A 35 -0.278 -2.754 21.135 1.00 0.00 C ATOM 417 CD1 LEU A 35 -1.684 -3.042 20.602 1.00 0.00 C ATOM 418 CD2 LEU A 35 -0.012 -3.639 22.350 1.00 0.00 C ATOM 0 H LEU A 35 0.987 -2.189 16.782 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.512 -2.167 18.614 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.697 -4.098 19.747 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.773 -2.914 20.462 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.212 -1.702 21.412 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.419 -2.823 21.377 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.878 -2.416 19.731 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.758 -4.092 20.318 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.754 -3.431 23.121 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.077 -4.687 22.058 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.985 -3.432 22.740 1.00 0.00 H new ATOM 430 N ASP A 36 1.229 0.095 18.222 1.00 0.00 N ATOM 431 CA ASP A 36 1.610 1.513 18.463 1.00 0.00 C ATOM 432 C ASP A 36 0.342 2.347 18.646 1.00 0.00 C ATOM 433 O ASP A 36 -0.758 1.849 18.523 1.00 0.00 O ATOM 434 CB ASP A 36 2.363 2.043 17.243 1.00 0.00 C ATOM 435 CG ASP A 36 3.860 2.109 17.548 1.00 0.00 C ATOM 436 OD1 ASP A 36 4.341 1.230 18.245 1.00 0.00 O ATOM 437 OD2 ASP A 36 4.500 3.037 17.081 1.00 0.00 O ATOM 0 H ASP A 36 1.203 -0.180 17.240 1.00 0.00 H new ATOM 0 HA ASP A 36 2.237 1.577 19.352 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.185 1.395 16.385 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.993 3.033 16.977 1.00 0.00 H new ATOM 442 N ASN A 37 0.480 3.612 18.910 1.00 0.00 N ATOM 443 CA ASN A 37 -0.729 4.466 19.064 1.00 0.00 C ATOM 444 C ASN A 37 -0.806 5.398 17.860 1.00 0.00 C ATOM 445 O ASN A 37 0.072 6.204 17.634 1.00 0.00 O ATOM 446 CB ASN A 37 -0.638 5.284 20.353 1.00 0.00 C ATOM 447 CG ASN A 37 -1.901 5.062 21.186 1.00 0.00 C ATOM 448 OD1 ASN A 37 -2.504 4.010 21.127 1.00 0.00 O ATOM 449 ND2 ASN A 37 -2.330 6.016 21.966 1.00 0.00 N ATOM 0 H ASN A 37 1.373 4.092 19.026 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.622 3.844 19.119 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.243 4.989 20.923 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.526 6.342 20.118 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.171 5.878 22.526 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.824 6.900 22.016 1.00 0.00 H new ATOM 456 N PHE A 38 -1.835 5.278 17.068 1.00 0.00 N ATOM 457 CA PHE A 38 -1.943 6.154 15.853 1.00 0.00 C ATOM 458 C PHE A 38 -1.519 7.587 16.191 1.00 0.00 C ATOM 459 O PHE A 38 -1.093 8.322 15.325 1.00 0.00 O ATOM 460 CB PHE A 38 -3.393 6.153 15.311 1.00 0.00 C ATOM 461 CG PHE A 38 -3.682 4.842 14.611 1.00 0.00 C ATOM 462 CD1 PHE A 38 -3.047 4.516 13.407 1.00 0.00 C ATOM 463 CD2 PHE A 38 -4.560 3.934 15.194 1.00 0.00 C ATOM 464 CE1 PHE A 38 -3.291 3.278 12.801 1.00 0.00 C ATOM 465 CE2 PHE A 38 -4.811 2.703 14.589 1.00 0.00 C ATOM 466 CZ PHE A 38 -4.173 2.369 13.398 1.00 0.00 C ATOM 0 H PHE A 38 -2.603 4.620 17.202 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.279 5.757 15.085 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.097 6.300 16.130 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.532 6.983 14.618 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.369 5.219 12.946 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.051 4.185 16.123 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.799 3.024 11.874 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.501 2.008 15.045 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.358 1.411 12.935 1.00 0.00 H new ATOM 563 N SER A 45 -6.838 11.979 12.074 1.00 0.00 N ATOM 564 CA SER A 45 -8.180 11.410 11.767 1.00 0.00 C ATOM 565 C SER A 45 -8.234 11.002 10.294 1.00 0.00 C ATOM 566 O SER A 45 -8.238 9.832 9.965 1.00 0.00 O ATOM 567 CB SER A 45 -9.256 12.460 12.049 1.00 0.00 C ATOM 568 OG SER A 45 -9.765 12.269 13.363 1.00 0.00 O ATOM 0 HA SER A 45 -8.357 10.535 12.392 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.838 13.462 11.951 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.061 12.378 11.319 1.00 0.00 H new ATOM 0 HG SER A 45 -10.454 12.941 13.548 1.00 0.00 H new ATOM 574 N LEU A 46 -8.271 11.953 9.402 1.00 0.00 N ATOM 575 CA LEU A 46 -8.320 11.606 7.955 1.00 0.00 C ATOM 576 C LEU A 46 -7.166 10.658 7.631 1.00 0.00 C ATOM 577 O LEU A 46 -7.298 9.750 6.834 1.00 0.00 O ATOM 578 CB LEU A 46 -8.192 12.881 7.117 1.00 0.00 C ATOM 579 CG LEU A 46 -9.562 13.550 6.995 1.00 0.00 C ATOM 580 CD1 LEU A 46 -10.569 12.551 6.426 1.00 0.00 C ATOM 581 CD2 LEU A 46 -10.027 14.012 8.378 1.00 0.00 C ATOM 0 H LEU A 46 -8.269 12.951 9.612 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.268 11.121 7.724 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.482 13.565 7.582 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.803 12.641 6.127 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.489 14.410 6.329 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.545 13.028 6.339 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.237 12.221 5.441 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.643 11.691 7.091 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.003 14.489 8.293 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -10.100 13.152 9.043 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.309 14.725 8.784 1.00 0.00 H new ATOM 593 N LYS A 47 -6.036 10.854 8.252 1.00 0.00 N ATOM 594 CA LYS A 47 -4.877 9.958 7.988 1.00 0.00 C ATOM 595 C LYS A 47 -5.204 8.555 8.501 1.00 0.00 C ATOM 596 O LYS A 47 -5.237 7.597 7.749 1.00 0.00 O ATOM 597 CB LYS A 47 -3.641 10.497 8.712 1.00 0.00 C ATOM 598 CG LYS A 47 -2.507 10.703 7.705 1.00 0.00 C ATOM 599 CD LYS A 47 -1.998 12.144 7.789 1.00 0.00 C ATOM 600 CE LYS A 47 -0.537 12.195 7.337 1.00 0.00 C ATOM 601 NZ LYS A 47 -0.066 13.609 7.327 1.00 0.00 N ATOM 0 H LYS A 47 -5.866 11.596 8.931 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.676 9.918 6.917 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.878 11.439 9.206 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.329 9.799 9.489 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.694 10.007 7.911 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.860 10.490 6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.607 12.794 7.161 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.087 12.514 8.811 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.083 11.599 8.007 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.438 11.761 6.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.927 13.642 7.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.650 14.165 6.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.146 14.008 8.284 1.00 0.00 H new ATOM 615 N ALA A 48 -5.456 8.422 9.775 1.00 0.00 N ATOM 616 CA ALA A 48 -5.787 7.077 10.314 1.00 0.00 C ATOM 617 C ALA A 48 -6.920 6.485 9.484 1.00 0.00 C ATOM 618 O ALA A 48 -6.833 5.365 9.019 1.00 0.00 O ATOM 619 CB ALA A 48 -6.220 7.179 11.769 1.00 0.00 C ATOM 0 H ALA A 48 -5.447 9.179 10.458 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.905 6.438 10.260 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.459 6.185 12.148 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.411 7.608 12.360 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.101 7.817 11.843 1.00 0.00 H new ATOM 625 N MET A 49 -7.982 7.225 9.269 1.00 0.00 N ATOM 626 CA MET A 49 -9.083 6.669 8.440 1.00 0.00 C ATOM 627 C MET A 49 -8.448 6.114 7.175 1.00 0.00 C ATOM 628 O MET A 49 -8.718 5.006 6.763 1.00 0.00 O ATOM 629 CB MET A 49 -10.105 7.757 8.070 1.00 0.00 C ATOM 630 CG MET A 49 -11.482 7.151 7.684 1.00 0.00 C ATOM 631 SD MET A 49 -11.369 5.370 7.320 1.00 0.00 S ATOM 632 CE MET A 49 -11.966 5.434 5.613 1.00 0.00 C ATOM 0 H MET A 49 -8.128 8.169 9.626 1.00 0.00 H new ATOM 0 HA MET A 49 -9.615 5.897 8.995 1.00 0.00 H new ATOM 0 HB2 MET A 49 -10.231 8.438 8.912 1.00 0.00 H new ATOM 0 HB3 MET A 49 -9.722 8.347 7.237 1.00 0.00 H new ATOM 0 HG2 MET A 49 -12.189 7.310 8.499 1.00 0.00 H new ATOM 0 HG3 MET A 49 -11.877 7.674 6.813 1.00 0.00 H new ATOM 0 HE1 MET A 49 -11.976 4.428 5.193 1.00 0.00 H new ATOM 0 HE2 MET A 49 -12.976 5.845 5.596 1.00 0.00 H new ATOM 0 HE3 MET A 49 -11.306 6.068 5.020 1.00 0.00 H new ATOM 642 N ALA A 50 -7.559 6.864 6.578 1.00 0.00 N ATOM 643 CA ALA A 50 -6.867 6.350 5.372 1.00 0.00 C ATOM 644 C ALA A 50 -6.365 4.955 5.721 1.00 0.00 C ATOM 645 O ALA A 50 -6.519 4.016 4.966 1.00 0.00 O ATOM 646 CB ALA A 50 -5.688 7.260 5.024 1.00 0.00 C ATOM 0 H ALA A 50 -7.288 7.802 6.874 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.536 6.323 4.512 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.183 6.878 4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -6.052 8.268 4.828 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.987 7.283 5.859 1.00 0.00 H new ATOM 652 N VAL A 51 -5.788 4.809 6.888 1.00 0.00 N ATOM 653 CA VAL A 51 -5.308 3.469 7.310 1.00 0.00 C ATOM 654 C VAL A 51 -6.497 2.520 7.348 1.00 0.00 C ATOM 655 O VAL A 51 -6.525 1.521 6.652 1.00 0.00 O ATOM 656 CB VAL A 51 -4.680 3.562 8.700 1.00 0.00 C ATOM 657 CG1 VAL A 51 -3.980 2.245 9.042 1.00 0.00 C ATOM 658 CG2 VAL A 51 -3.665 4.707 8.718 1.00 0.00 C ATOM 0 H VAL A 51 -5.632 5.560 7.560 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.559 3.102 6.608 1.00 0.00 H new ATOM 0 HB VAL A 51 -5.458 3.752 9.439 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.534 2.317 10.034 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -4.707 1.433 9.029 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -3.200 2.046 8.307 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -3.214 4.778 9.708 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.888 4.516 7.978 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -4.169 5.644 8.481 1.00 0.00 H new ATOM 668 N ALA A 52 -7.497 2.829 8.129 1.00 0.00 N ATOM 669 CA ALA A 52 -8.688 1.944 8.159 1.00 0.00 C ATOM 670 C ALA A 52 -9.078 1.682 6.708 1.00 0.00 C ATOM 671 O ALA A 52 -9.629 0.655 6.366 1.00 0.00 O ATOM 672 CB ALA A 52 -9.830 2.639 8.900 1.00 0.00 C ATOM 0 H ALA A 52 -7.538 3.646 8.739 1.00 0.00 H new ATOM 0 HA ALA A 52 -8.475 1.009 8.677 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -10.702 1.985 8.919 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -9.520 2.860 9.921 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -10.084 3.568 8.389 1.00 0.00 H new ATOM 678 N ALA A 53 -8.745 2.610 5.847 1.00 0.00 N ATOM 679 CA ALA A 53 -9.032 2.436 4.403 1.00 0.00 C ATOM 680 C ALA A 53 -8.050 1.401 3.864 1.00 0.00 C ATOM 681 O ALA A 53 -8.418 0.500 3.136 1.00 0.00 O ATOM 682 CB ALA A 53 -8.837 3.767 3.674 1.00 0.00 C ATOM 0 H ALA A 53 -8.283 3.486 6.091 1.00 0.00 H new ATOM 0 HA ALA A 53 -10.060 2.107 4.249 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.049 3.635 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -9.515 4.512 4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.808 4.103 3.799 1.00 0.00 H new ATOM 688 N GLN A 54 -6.798 1.499 4.244 1.00 0.00 N ATOM 689 CA GLN A 54 -5.813 0.492 3.779 1.00 0.00 C ATOM 690 C GLN A 54 -6.354 -0.882 4.158 1.00 0.00 C ATOM 691 O GLN A 54 -6.092 -1.873 3.508 1.00 0.00 O ATOM 692 CB GLN A 54 -4.474 0.735 4.475 1.00 0.00 C ATOM 693 CG GLN A 54 -3.334 0.474 3.499 1.00 0.00 C ATOM 694 CD GLN A 54 -2.996 1.764 2.751 1.00 0.00 C ATOM 695 OE1 GLN A 54 -3.861 2.379 2.161 1.00 0.00 O ATOM 696 NE2 GLN A 54 -1.768 2.206 2.754 1.00 0.00 N ATOM 0 H GLN A 54 -6.425 2.229 4.851 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.662 0.559 2.702 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.424 1.760 4.842 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.380 0.082 5.342 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.457 0.112 4.036 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.618 -0.305 2.792 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -1.041 1.690 3.250 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.535 3.068 2.261 1.00 0.00 H new ATOM 705 N VAL A 55 -7.126 -0.933 5.211 1.00 0.00 N ATOM 706 CA VAL A 55 -7.714 -2.227 5.652 1.00 0.00 C ATOM 707 C VAL A 55 -8.838 -2.624 4.695 1.00 0.00 C ATOM 708 O VAL A 55 -8.844 -3.706 4.151 1.00 0.00 O ATOM 709 CB VAL A 55 -8.282 -2.070 7.061 1.00 0.00 C ATOM 710 CG1 VAL A 55 -8.424 -3.444 7.710 1.00 0.00 C ATOM 711 CG2 VAL A 55 -7.333 -1.214 7.898 1.00 0.00 C ATOM 0 H VAL A 55 -7.375 -0.128 5.786 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.944 -2.998 5.652 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.259 -1.589 7.006 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -8.829 -3.331 8.716 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.098 -4.060 7.114 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -7.447 -3.923 7.764 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -7.737 -1.101 8.904 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.358 -1.698 7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.227 -0.232 7.437 1.00 0.00 H new ATOM 721 N HIS A 56 -9.789 -1.757 4.482 1.00 0.00 N ATOM 722 CA HIS A 56 -10.905 -2.093 3.554 1.00 0.00 C ATOM 723 C HIS A 56 -10.326 -2.464 2.189 1.00 0.00 C ATOM 724 O HIS A 56 -10.747 -3.418 1.564 1.00 0.00 O ATOM 725 CB HIS A 56 -11.832 -0.881 3.411 1.00 0.00 C ATOM 726 CG HIS A 56 -13.259 -1.349 3.330 1.00 0.00 C ATOM 727 ND1 HIS A 56 -13.994 -1.291 2.156 1.00 0.00 N ATOM 728 CD2 HIS A 56 -14.100 -1.887 4.272 1.00 0.00 C ATOM 729 CE1 HIS A 56 -15.218 -1.782 2.420 1.00 0.00 C ATOM 730 NE2 HIS A 56 -15.337 -2.159 3.696 1.00 0.00 N ATOM 0 H HIS A 56 -9.842 -0.832 4.909 1.00 0.00 H new ATOM 0 HA HIS A 56 -11.474 -2.934 3.949 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -11.706 -0.211 4.261 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.572 -0.314 2.517 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -13.841 -2.071 5.304 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -16.009 -1.862 1.689 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -16.158 -2.560 4.150 1.00 0.00 H new ATOM 738 N ARG A 57 -9.358 -1.724 1.722 1.00 0.00 N ATOM 739 CA ARG A 57 -8.752 -2.047 0.401 1.00 0.00 C ATOM 740 C ARG A 57 -8.062 -3.409 0.489 1.00 0.00 C ATOM 741 O ARG A 57 -8.225 -4.254 -0.369 1.00 0.00 O ATOM 742 CB ARG A 57 -7.726 -0.976 0.027 1.00 0.00 C ATOM 743 CG ARG A 57 -7.596 -0.910 -1.496 1.00 0.00 C ATOM 744 CD ARG A 57 -7.448 0.548 -1.936 1.00 0.00 C ATOM 745 NE ARG A 57 -6.060 0.781 -2.423 1.00 0.00 N ATOM 746 CZ ARG A 57 -5.500 -0.079 -3.228 1.00 0.00 C ATOM 747 NH1 ARG A 57 -5.922 -0.195 -4.457 1.00 0.00 N ATOM 748 NH2 ARG A 57 -4.517 -0.825 -2.804 1.00 0.00 N ATOM 0 H ARG A 57 -8.962 -0.913 2.197 1.00 0.00 H new ATOM 0 HA ARG A 57 -9.530 -2.076 -0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.035 -0.007 0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.760 -1.208 0.476 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.732 -1.488 -1.823 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -8.473 -1.355 -1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.165 0.775 -2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.669 1.215 -1.103 1.00 0.00 H new ATOM 0 HE ARG A 57 -5.548 1.612 -2.127 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -6.691 0.387 -4.789 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -5.483 -0.868 -5.086 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -4.187 -0.736 -1.843 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -4.079 -1.498 -3.433 1.00 0.00 H new ATOM 762 N GLU A 58 -7.299 -3.633 1.525 1.00 0.00 N ATOM 763 CA GLU A 58 -6.610 -4.946 1.673 1.00 0.00 C ATOM 764 C GLU A 58 -7.661 -6.034 1.883 1.00 0.00 C ATOM 765 O GLU A 58 -7.664 -7.051 1.218 1.00 0.00 O ATOM 766 CB GLU A 58 -5.677 -4.903 2.885 1.00 0.00 C ATOM 767 CG GLU A 58 -4.262 -5.291 2.453 1.00 0.00 C ATOM 768 CD GLU A 58 -4.301 -6.638 1.733 1.00 0.00 C ATOM 769 OE1 GLU A 58 -4.315 -7.651 2.413 1.00 0.00 O ATOM 770 OE2 GLU A 58 -4.318 -6.635 0.512 1.00 0.00 O ATOM 0 H GLU A 58 -7.124 -2.964 2.274 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.027 -5.158 0.777 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.675 -3.904 3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.033 -5.586 3.656 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.849 -4.527 1.795 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.608 -5.350 3.323 1.00 0.00 H new ATOM 777 N TYR A 59 -8.560 -5.820 2.803 1.00 0.00 N ATOM 778 CA TYR A 59 -9.620 -6.829 3.064 1.00 0.00 C ATOM 779 C TYR A 59 -10.982 -6.134 3.056 1.00 0.00 C ATOM 780 O TYR A 59 -11.095 -4.961 3.352 1.00 0.00 O ATOM 781 CB TYR A 59 -9.424 -7.472 4.443 1.00 0.00 C ATOM 782 CG TYR A 59 -8.014 -7.255 4.942 1.00 0.00 C ATOM 783 CD1 TYR A 59 -7.649 -6.019 5.490 1.00 0.00 C ATOM 784 CD2 TYR A 59 -7.081 -8.293 4.871 1.00 0.00 C ATOM 785 CE1 TYR A 59 -6.348 -5.823 5.966 1.00 0.00 C ATOM 786 CE2 TYR A 59 -5.780 -8.097 5.345 1.00 0.00 C ATOM 787 CZ TYR A 59 -5.413 -6.863 5.894 1.00 0.00 C ATOM 788 OH TYR A 59 -4.131 -6.672 6.365 1.00 0.00 O ATOM 0 H TYR A 59 -8.605 -4.985 3.387 1.00 0.00 H new ATOM 0 HA TYR A 59 -9.566 -7.597 2.292 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -10.135 -7.047 5.152 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -9.633 -8.540 4.384 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.371 -5.218 5.545 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.365 -9.246 4.450 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -6.065 -4.870 6.389 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -5.058 -8.898 5.287 1.00 0.00 H new ATOM 0 HH TYR A 59 -4.145 -6.023 7.099 1.00 0.00 H new ATOM 798 N GLN A 60 -12.021 -6.861 2.761 1.00 0.00 N ATOM 799 CA GLN A 60 -13.381 -6.263 2.779 1.00 0.00 C ATOM 800 C GLN A 60 -13.976 -6.550 4.153 1.00 0.00 C ATOM 801 O GLN A 60 -15.136 -6.883 4.294 1.00 0.00 O ATOM 802 CB GLN A 60 -14.248 -6.906 1.694 1.00 0.00 C ATOM 803 CG GLN A 60 -14.101 -8.426 1.759 1.00 0.00 C ATOM 804 CD GLN A 60 -15.196 -9.083 0.918 1.00 0.00 C ATOM 805 OE1 GLN A 60 -14.925 -9.966 0.129 1.00 0.00 O ATOM 806 NE2 GLN A 60 -16.432 -8.688 1.052 1.00 0.00 N ATOM 0 H GLN A 60 -11.986 -7.848 2.507 1.00 0.00 H new ATOM 0 HA GLN A 60 -13.337 -5.191 2.588 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -15.292 -6.625 1.833 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -13.948 -6.543 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -13.119 -8.723 1.391 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -14.170 -8.764 2.793 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -16.662 -7.947 1.714 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -17.169 -9.120 0.495 1.00 0.00 H new ATOM 815 N VAL A 61 -13.162 -6.441 5.166 1.00 0.00 N ATOM 816 CA VAL A 61 -13.626 -6.724 6.548 1.00 0.00 C ATOM 817 C VAL A 61 -14.094 -5.428 7.210 1.00 0.00 C ATOM 818 O VAL A 61 -13.793 -4.342 6.754 1.00 0.00 O ATOM 819 CB VAL A 61 -12.462 -7.320 7.344 1.00 0.00 C ATOM 820 CG1 VAL A 61 -11.264 -6.369 7.297 1.00 0.00 C ATOM 821 CG2 VAL A 61 -12.884 -7.528 8.798 1.00 0.00 C ATOM 0 H VAL A 61 -12.183 -6.164 5.091 1.00 0.00 H new ATOM 0 HA VAL A 61 -14.458 -7.428 6.524 1.00 0.00 H new ATOM 0 HB VAL A 61 -12.184 -8.278 6.905 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -10.438 -6.797 7.865 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -10.956 -6.223 6.262 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -11.544 -5.409 7.731 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -12.053 -7.952 9.361 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -13.167 -6.571 9.235 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -13.734 -8.210 8.836 1.00 0.00 H new ATOM 831 N GLU A 62 -14.841 -5.533 8.273 1.00 0.00 N ATOM 832 CA GLU A 62 -15.342 -4.308 8.954 1.00 0.00 C ATOM 833 C GLU A 62 -14.185 -3.569 9.626 1.00 0.00 C ATOM 834 O GLU A 62 -13.539 -4.079 10.521 1.00 0.00 O ATOM 835 CB GLU A 62 -16.380 -4.696 10.007 1.00 0.00 C ATOM 836 CG GLU A 62 -17.542 -3.701 9.967 1.00 0.00 C ATOM 837 CD GLU A 62 -18.663 -4.190 10.885 1.00 0.00 C ATOM 838 OE1 GLU A 62 -19.475 -4.978 10.429 1.00 0.00 O ATOM 839 OE2 GLU A 62 -18.693 -3.765 12.029 1.00 0.00 O ATOM 0 H GLU A 62 -15.126 -6.415 8.700 1.00 0.00 H new ATOM 0 HA GLU A 62 -15.800 -3.653 8.213 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -16.745 -5.706 9.819 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -15.925 -4.701 10.997 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -17.202 -2.715 10.284 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -17.912 -3.598 8.947 1.00 0.00 H new ATOM 846 N LEU A 63 -13.931 -2.364 9.202 1.00 0.00 N ATOM 847 CA LEU A 63 -12.834 -1.560 9.803 1.00 0.00 C ATOM 848 C LEU A 63 -13.295 -0.101 9.869 1.00 0.00 C ATOM 849 O LEU A 63 -12.806 0.738 9.137 1.00 0.00 O ATOM 850 CB LEU A 63 -11.582 -1.674 8.928 1.00 0.00 C ATOM 851 CG LEU A 63 -10.331 -1.667 9.809 1.00 0.00 C ATOM 852 CD1 LEU A 63 -10.226 -0.329 10.538 1.00 0.00 C ATOM 853 CD2 LEU A 63 -10.416 -2.800 10.836 1.00 0.00 C ATOM 0 H LEU A 63 -14.444 -1.896 8.455 1.00 0.00 H new ATOM 0 HA LEU A 63 -12.596 -1.922 10.803 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -11.620 -2.592 8.341 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -11.545 -0.845 8.221 1.00 0.00 H new ATOM 0 HG LEU A 63 -9.451 -1.811 9.183 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -9.335 -0.325 11.165 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -10.160 0.478 9.809 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -11.109 -0.184 11.161 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.523 -2.792 11.462 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -11.298 -2.659 11.461 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -10.487 -3.756 10.318 1.00 0.00 H new ATOM 865 N PRO A 64 -14.249 0.147 10.732 1.00 0.00 N ATOM 866 CA PRO A 64 -14.837 1.486 10.911 1.00 0.00 C ATOM 867 C PRO A 64 -13.938 2.356 11.789 1.00 0.00 C ATOM 868 O PRO A 64 -13.177 1.861 12.596 1.00 0.00 O ATOM 869 CB PRO A 64 -16.167 1.198 11.614 1.00 0.00 C ATOM 870 CG PRO A 64 -16.012 -0.181 12.302 1.00 0.00 C ATOM 871 CD PRO A 64 -14.824 -0.886 11.619 1.00 0.00 C ATOM 0 HA PRO A 64 -14.959 2.028 9.973 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -16.395 1.973 12.346 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -16.989 1.184 10.898 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -15.829 -0.062 13.370 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -16.923 -0.770 12.198 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -14.094 -1.234 12.350 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -15.151 -1.759 11.054 1.00 0.00 H new ATOM 879 N LEU A 65 -14.019 3.651 11.644 1.00 0.00 N ATOM 880 CA LEU A 65 -13.164 4.530 12.484 1.00 0.00 C ATOM 881 C LEU A 65 -13.445 4.230 13.953 1.00 0.00 C ATOM 882 O LEU A 65 -12.540 4.157 14.762 1.00 0.00 O ATOM 883 CB LEU A 65 -13.453 6.007 12.182 1.00 0.00 C ATOM 884 CG LEU A 65 -12.966 6.379 10.768 1.00 0.00 C ATOM 885 CD1 LEU A 65 -12.593 7.858 10.731 1.00 0.00 C ATOM 886 CD2 LEU A 65 -11.724 5.574 10.379 1.00 0.00 C ATOM 0 H LEU A 65 -14.634 4.132 10.987 1.00 0.00 H new ATOM 0 HA LEU A 65 -12.115 4.337 12.261 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -14.523 6.198 12.266 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -12.958 6.638 12.920 1.00 0.00 H new ATOM 0 HG LEU A 65 -13.774 6.159 10.070 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -12.248 8.121 9.731 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -13.466 8.460 10.984 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -11.798 8.051 11.451 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -11.405 5.859 9.377 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -10.921 5.779 11.087 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -11.960 4.510 10.396 1.00 0.00 H new ATOM 898 N LYS A 66 -14.684 4.028 14.307 1.00 0.00 N ATOM 899 CA LYS A 66 -14.987 3.702 15.725 1.00 0.00 C ATOM 900 C LYS A 66 -14.056 2.568 16.147 1.00 0.00 C ATOM 901 O LYS A 66 -13.447 2.606 17.197 1.00 0.00 O ATOM 902 CB LYS A 66 -16.446 3.255 15.854 1.00 0.00 C ATOM 903 CG LYS A 66 -17.348 4.485 15.964 1.00 0.00 C ATOM 904 CD LYS A 66 -18.188 4.618 14.692 1.00 0.00 C ATOM 905 CE LYS A 66 -19.606 4.109 14.961 1.00 0.00 C ATOM 906 NZ LYS A 66 -20.447 5.230 15.468 1.00 0.00 N ATOM 0 H LYS A 66 -15.490 4.074 13.683 1.00 0.00 H new ATOM 0 HA LYS A 66 -14.838 4.575 16.360 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -16.732 2.657 14.989 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -16.567 2.622 16.733 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -17.998 4.395 16.834 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -16.744 5.380 16.109 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -18.219 5.659 14.371 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -17.733 4.048 13.882 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -20.037 3.701 14.047 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -19.581 3.300 15.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -21.411 4.885 15.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -20.038 5.600 16.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -20.480 5.988 14.757 1.00 0.00 H new ATOM 920 N VAL A 67 -13.919 1.573 15.311 1.00 0.00 N ATOM 921 CA VAL A 67 -13.000 0.451 15.634 1.00 0.00 C ATOM 922 C VAL A 67 -11.581 1.017 15.672 1.00 0.00 C ATOM 923 O VAL A 67 -10.799 0.710 16.551 1.00 0.00 O ATOM 924 CB VAL A 67 -13.119 -0.626 14.549 1.00 0.00 C ATOM 925 CG1 VAL A 67 -11.875 -1.517 14.548 1.00 0.00 C ATOM 926 CG2 VAL A 67 -14.353 -1.487 14.829 1.00 0.00 C ATOM 0 H VAL A 67 -14.406 1.492 14.418 1.00 0.00 H new ATOM 0 HA VAL A 67 -13.248 -0.001 16.595 1.00 0.00 H new ATOM 0 HB VAL A 67 -13.211 -0.142 13.576 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -11.973 -2.277 13.773 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -10.992 -0.909 14.351 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -11.773 -2.000 15.520 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -14.443 -2.255 14.061 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -14.252 -1.961 15.805 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -15.244 -0.859 14.821 1.00 0.00 H new ATOM 936 N LEU A 68 -11.256 1.871 14.737 1.00 0.00 N ATOM 937 CA LEU A 68 -9.905 2.491 14.733 1.00 0.00 C ATOM 938 C LEU A 68 -9.770 3.308 16.016 1.00 0.00 C ATOM 939 O LEU A 68 -8.688 3.513 16.527 1.00 0.00 O ATOM 940 CB LEU A 68 -9.765 3.407 13.511 1.00 0.00 C ATOM 941 CG LEU A 68 -8.288 3.582 13.148 1.00 0.00 C ATOM 942 CD1 LEU A 68 -7.993 2.815 11.865 1.00 0.00 C ATOM 943 CD2 LEU A 68 -7.985 5.061 12.905 1.00 0.00 C ATOM 0 H LEU A 68 -11.870 2.164 13.977 1.00 0.00 H new ATOM 0 HA LEU A 68 -9.128 1.729 14.684 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -10.307 2.983 12.666 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -10.213 4.378 13.722 1.00 0.00 H new ATOM 0 HG LEU A 68 -7.674 3.207 13.967 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -6.942 2.936 11.602 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -8.210 1.757 12.015 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -8.616 3.202 11.058 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.933 5.179 12.647 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -8.603 5.429 12.086 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -8.203 5.630 13.808 1.00 0.00 H new ATOM 955 N PHE A 69 -10.876 3.760 16.550 1.00 0.00 N ATOM 956 CA PHE A 69 -10.832 4.546 17.813 1.00 0.00 C ATOM 957 C PHE A 69 -10.894 3.574 18.994 1.00 0.00 C ATOM 958 O PHE A 69 -10.264 3.775 20.014 1.00 0.00 O ATOM 959 CB PHE A 69 -12.020 5.507 17.875 1.00 0.00 C ATOM 960 CG PHE A 69 -11.750 6.721 17.010 1.00 0.00 C ATOM 961 CD1 PHE A 69 -11.100 6.585 15.775 1.00 0.00 C ATOM 962 CD2 PHE A 69 -12.158 7.988 17.446 1.00 0.00 C ATOM 963 CE1 PHE A 69 -10.858 7.714 14.981 1.00 0.00 C ATOM 964 CE2 PHE A 69 -11.917 9.116 16.652 1.00 0.00 C ATOM 965 CZ PHE A 69 -11.267 8.978 15.420 1.00 0.00 C ATOM 0 H PHE A 69 -11.808 3.617 16.162 1.00 0.00 H new ATOM 0 HA PHE A 69 -9.911 5.128 17.853 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -12.925 5.002 17.536 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -12.195 5.816 18.906 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.786 5.609 15.435 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -12.659 8.095 18.396 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -10.356 7.609 14.031 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.232 10.092 16.990 1.00 0.00 H new ATOM 0 HZ PHE A 69 -11.081 9.848 14.808 1.00 0.00 H new ATOM 975 N ALA A 70 -11.644 2.511 18.852 1.00 0.00 N ATOM 976 CA ALA A 70 -11.744 1.503 19.949 1.00 0.00 C ATOM 977 C ALA A 70 -10.395 0.815 20.101 1.00 0.00 C ATOM 978 O ALA A 70 -10.004 0.396 21.172 1.00 0.00 O ATOM 979 CB ALA A 70 -12.785 0.443 19.577 1.00 0.00 C ATOM 0 H ALA A 70 -12.194 2.298 18.020 1.00 0.00 H new ATOM 0 HA ALA A 70 -12.033 1.998 20.876 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -12.858 -0.293 20.378 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -13.755 0.920 19.433 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -12.485 -0.054 18.654 1.00 0.00 H new ATOM 985 N GLN A 71 -9.697 0.682 19.015 1.00 0.00 N ATOM 986 CA GLN A 71 -8.374 0.005 19.036 1.00 0.00 C ATOM 987 C GLN A 71 -7.499 0.673 17.977 1.00 0.00 C ATOM 988 O GLN A 71 -7.213 0.094 16.948 1.00 0.00 O ATOM 989 CB GLN A 71 -8.553 -1.492 18.713 1.00 0.00 C ATOM 990 CG GLN A 71 -10.022 -1.772 18.352 1.00 0.00 C ATOM 991 CD GLN A 71 -10.322 -3.266 18.435 1.00 0.00 C ATOM 992 OE1 GLN A 71 -9.432 -4.089 18.373 1.00 0.00 O ATOM 993 NE2 GLN A 71 -11.562 -3.645 18.573 1.00 0.00 N ATOM 0 H GLN A 71 -9.990 1.019 18.098 1.00 0.00 H new ATOM 0 HA GLN A 71 -7.910 0.089 20.019 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -7.904 -1.775 17.884 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -8.257 -2.097 19.570 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -10.679 -1.226 19.029 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.230 -1.410 17.345 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -12.305 -2.949 18.625 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -11.789 -4.638 18.629 1.00 0.00 H new ATOM 1002 N PRO A 72 -7.125 1.895 18.260 1.00 0.00 N ATOM 1003 CA PRO A 72 -6.307 2.709 17.349 1.00 0.00 C ATOM 1004 C PRO A 72 -4.849 2.254 17.356 1.00 0.00 C ATOM 1005 O PRO A 72 -3.960 3.018 17.671 1.00 0.00 O ATOM 1006 CB PRO A 72 -6.438 4.130 17.915 1.00 0.00 C ATOM 1007 CG PRO A 72 -6.858 3.977 19.393 1.00 0.00 C ATOM 1008 CD PRO A 72 -7.475 2.573 19.529 1.00 0.00 C ATOM 0 HA PRO A 72 -6.634 2.632 16.312 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.494 4.668 17.834 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.180 4.702 17.358 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -5.999 4.089 20.054 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -7.578 4.746 19.673 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -7.068 2.041 20.389 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -8.555 2.625 19.668 1.00 0.00 H new ATOM 1016 N THR A 73 -4.583 1.031 16.996 1.00 0.00 N ATOM 1017 CA THR A 73 -3.168 0.584 16.981 1.00 0.00 C ATOM 1018 C THR A 73 -2.963 -0.546 15.961 1.00 0.00 C ATOM 1019 O THR A 73 -3.909 -1.136 15.470 1.00 0.00 O ATOM 1020 CB THR A 73 -2.789 0.138 18.385 1.00 0.00 C ATOM 1021 OG1 THR A 73 -1.467 -0.352 18.381 1.00 0.00 O ATOM 1022 CG2 THR A 73 -3.754 -0.940 18.849 1.00 0.00 C ATOM 0 H THR A 73 -5.272 0.333 16.716 1.00 0.00 H new ATOM 0 HA THR A 73 -2.522 1.407 16.677 1.00 0.00 H new ATOM 0 HB THR A 73 -2.848 0.983 19.071 1.00 0.00 H new ATOM 0 HG1 THR A 73 -0.859 0.351 18.070 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.484 -1.261 19.855 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.769 -0.542 18.855 1.00 0.00 H new ATOM 0 HG23 THR A 73 -3.702 -1.791 18.170 1.00 0.00 H new ATOM 1030 N ILE A 74 -1.725 -0.837 15.633 1.00 0.00 N ATOM 1031 CA ILE A 74 -1.433 -1.907 14.628 1.00 0.00 C ATOM 1032 C ILE A 74 -1.844 -3.278 15.170 1.00 0.00 C ATOM 1033 O ILE A 74 -2.721 -3.921 14.639 1.00 0.00 O ATOM 1034 CB ILE A 74 0.064 -1.932 14.286 1.00 0.00 C ATOM 1035 CG1 ILE A 74 0.597 -0.508 14.116 1.00 0.00 C ATOM 1036 CG2 ILE A 74 0.275 -2.692 12.978 1.00 0.00 C ATOM 1037 CD1 ILE A 74 2.012 -0.425 14.686 1.00 0.00 C ATOM 0 H ILE A 74 -0.902 -0.376 16.021 1.00 0.00 H new ATOM 0 HA ILE A 74 -2.006 -1.686 13.728 1.00 0.00 H new ATOM 0 HB ILE A 74 0.597 -2.423 15.100 1.00 0.00 H new ATOM 0 HG12 ILE A 74 0.601 -0.233 13.061 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -0.055 0.200 14.628 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.337 -2.710 12.735 1.00 0.00 H new ATOM 0 HG22 ILE A 74 -0.089 -3.713 13.088 1.00 0.00 H new ATOM 0 HG23 ILE A 74 -0.272 -2.196 12.177 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.394 0.589 14.566 1.00 0.00 H new ATOM 0 HD12 ILE A 74 1.993 -0.683 15.745 1.00 0.00 H new ATOM 0 HD13 ILE A 74 2.660 -1.122 14.154 1.00 0.00 H new ATOM 1049 N LYS A 75 -1.211 -3.742 16.208 1.00 0.00 N ATOM 1050 CA LYS A 75 -1.570 -5.080 16.752 1.00 0.00 C ATOM 1051 C LYS A 75 -3.089 -5.174 16.944 1.00 0.00 C ATOM 1052 O LYS A 75 -3.744 -6.013 16.364 1.00 0.00 O ATOM 1053 CB LYS A 75 -0.861 -5.285 18.093 1.00 0.00 C ATOM 1054 CG LYS A 75 -1.475 -6.477 18.833 1.00 0.00 C ATOM 1055 CD LYS A 75 -1.126 -7.772 18.098 1.00 0.00 C ATOM 1056 CE LYS A 75 0.093 -8.419 18.759 1.00 0.00 C ATOM 1057 NZ LYS A 75 0.964 -9.024 17.711 1.00 0.00 N ATOM 0 H LYS A 75 -0.463 -3.256 16.702 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.255 -5.854 16.052 1.00 0.00 H new ATOM 0 HB2 LYS A 75 0.203 -5.457 17.929 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -0.948 -4.385 18.701 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -1.100 -6.515 19.856 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -2.557 -6.362 18.894 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -1.973 -8.457 18.123 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -0.916 -7.563 17.049 1.00 0.00 H new ATOM 0 HE2 LYS A 75 0.651 -7.674 19.325 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -0.227 -9.183 19.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 1.962 -8.910 17.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 0.744 -10.036 17.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 0.795 -8.548 16.802 1.00 0.00 H new ATOM 1071 N ALA A 76 -3.654 -4.328 17.761 1.00 0.00 N ATOM 1072 CA ALA A 76 -5.127 -4.390 17.994 1.00 0.00 C ATOM 1073 C ALA A 76 -5.881 -4.258 16.671 1.00 0.00 C ATOM 1074 O ALA A 76 -6.516 -5.191 16.219 1.00 0.00 O ATOM 1075 CB ALA A 76 -5.549 -3.256 18.924 1.00 0.00 C ATOM 0 H ALA A 76 -3.162 -3.598 18.277 1.00 0.00 H new ATOM 0 HA ALA A 76 -5.367 -5.351 18.449 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -6.625 -3.304 19.092 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -5.028 -3.354 19.877 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -5.296 -2.299 18.469 1.00 0.00 H new ATOM 1081 N LEU A 77 -5.835 -3.113 16.043 1.00 0.00 N ATOM 1082 CA LEU A 77 -6.572 -2.964 14.759 1.00 0.00 C ATOM 1083 C LEU A 77 -6.223 -4.140 13.854 1.00 0.00 C ATOM 1084 O LEU A 77 -7.081 -4.897 13.445 1.00 0.00 O ATOM 1085 CB LEU A 77 -6.192 -1.654 14.073 1.00 0.00 C ATOM 1086 CG LEU A 77 -7.265 -1.314 13.038 1.00 0.00 C ATOM 1087 CD1 LEU A 77 -7.846 0.070 13.326 1.00 0.00 C ATOM 1088 CD2 LEU A 77 -6.647 -1.326 11.642 1.00 0.00 C ATOM 0 H LEU A 77 -5.327 -2.287 16.359 1.00 0.00 H new ATOM 0 HA LEU A 77 -7.644 -2.949 14.957 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -6.108 -0.853 14.808 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -5.219 -1.748 13.591 1.00 0.00 H new ATOM 0 HG LEU A 77 -8.062 -2.055 13.092 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -8.610 0.305 12.585 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -8.291 0.078 14.321 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -7.052 0.815 13.278 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -7.411 -1.084 10.904 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -5.847 -0.587 11.592 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -6.241 -2.316 11.432 1.00 0.00 H new ATOM 1100 N ALA A 78 -4.963 -4.312 13.554 1.00 0.00 N ATOM 1101 CA ALA A 78 -4.556 -5.455 12.695 1.00 0.00 C ATOM 1102 C ALA A 78 -5.288 -6.698 13.187 1.00 0.00 C ATOM 1103 O ALA A 78 -5.999 -7.339 12.452 1.00 0.00 O ATOM 1104 CB ALA A 78 -3.046 -5.673 12.805 1.00 0.00 C ATOM 0 H ALA A 78 -4.201 -3.710 13.867 1.00 0.00 H new ATOM 0 HA ALA A 78 -4.806 -5.252 11.653 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.753 -6.512 12.174 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.524 -4.773 12.479 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.784 -5.889 13.841 1.00 0.00 H new ATOM 1110 N GLN A 79 -5.138 -7.026 14.439 1.00 0.00 N ATOM 1111 CA GLN A 79 -5.847 -8.213 14.990 1.00 0.00 C ATOM 1112 C GLN A 79 -7.328 -8.119 14.621 1.00 0.00 C ATOM 1113 O GLN A 79 -7.917 -9.051 14.113 1.00 0.00 O ATOM 1114 CB GLN A 79 -5.711 -8.207 16.511 1.00 0.00 C ATOM 1115 CG GLN A 79 -4.332 -8.726 16.918 1.00 0.00 C ATOM 1116 CD GLN A 79 -4.128 -10.135 16.355 1.00 0.00 C ATOM 1117 OE1 GLN A 79 -4.591 -11.103 16.926 1.00 0.00 O ATOM 1118 NE2 GLN A 79 -3.448 -10.291 15.253 1.00 0.00 N ATOM 0 H GLN A 79 -4.554 -6.522 15.106 1.00 0.00 H new ATOM 0 HA GLN A 79 -5.419 -9.129 14.582 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -5.855 -7.196 16.893 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -6.488 -8.829 16.956 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -3.556 -8.058 16.544 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -4.244 -8.741 18.004 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -3.060 -9.479 14.774 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -3.305 -11.225 14.870 1.00 0.00 H new ATOM 1127 N TYR A 80 -7.929 -6.991 14.876 1.00 0.00 N ATOM 1128 CA TYR A 80 -9.370 -6.813 14.544 1.00 0.00 C ATOM 1129 C TYR A 80 -9.620 -7.283 13.113 1.00 0.00 C ATOM 1130 O TYR A 80 -10.570 -7.985 12.829 1.00 0.00 O ATOM 1131 CB TYR A 80 -9.728 -5.331 14.653 1.00 0.00 C ATOM 1132 CG TYR A 80 -11.195 -5.189 14.971 1.00 0.00 C ATOM 1133 CD1 TYR A 80 -11.655 -5.415 16.273 1.00 0.00 C ATOM 1134 CD2 TYR A 80 -12.095 -4.830 13.961 1.00 0.00 C ATOM 1135 CE1 TYR A 80 -13.017 -5.279 16.566 1.00 0.00 C ATOM 1136 CE2 TYR A 80 -13.456 -4.695 14.254 1.00 0.00 C ATOM 1137 CZ TYR A 80 -13.918 -4.919 15.557 1.00 0.00 C ATOM 1138 OH TYR A 80 -15.260 -4.783 15.846 1.00 0.00 O ATOM 0 H TYR A 80 -7.481 -6.180 15.303 1.00 0.00 H new ATOM 0 HA TYR A 80 -9.981 -7.395 15.234 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -9.129 -4.858 15.431 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -9.497 -4.821 13.718 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -10.960 -5.694 17.051 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -11.739 -4.657 12.956 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -13.373 -5.452 17.571 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -14.151 -4.418 13.475 1.00 0.00 H new ATOM 0 HH TYR A 80 -15.745 -4.528 15.034 1.00 0.00 H new ATOM 1148 N VAL A 81 -8.771 -6.887 12.211 1.00 0.00 N ATOM 1149 CA VAL A 81 -8.934 -7.284 10.785 1.00 0.00 C ATOM 1150 C VAL A 81 -8.372 -8.682 10.585 1.00 0.00 C ATOM 1151 O VAL A 81 -9.048 -9.603 10.172 1.00 0.00 O ATOM 1152 CB VAL A 81 -8.121 -6.326 9.912 1.00 0.00 C ATOM 1153 CG1 VAL A 81 -8.586 -6.439 8.467 1.00 0.00 C ATOM 1154 CG2 VAL A 81 -8.299 -4.891 10.406 1.00 0.00 C ATOM 0 H VAL A 81 -7.960 -6.298 12.402 1.00 0.00 H new ATOM 0 HA VAL A 81 -9.990 -7.256 10.518 1.00 0.00 H new ATOM 0 HB VAL A 81 -7.065 -6.590 9.973 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -8.007 -5.757 7.844 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -8.441 -7.461 8.117 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -9.643 -6.180 8.404 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -7.717 -4.216 9.779 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -9.353 -4.616 10.354 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -7.955 -4.816 11.437 1.00 0.00 H new ATOM 1164 N ALA A 82 -7.121 -8.814 10.877 1.00 0.00 N ATOM 1165 CA ALA A 82 -6.417 -10.099 10.730 1.00 0.00 C ATOM 1166 C ALA A 82 -7.163 -11.200 11.484 1.00 0.00 C ATOM 1167 O ALA A 82 -7.720 -12.105 10.892 1.00 0.00 O ATOM 1168 CB ALA A 82 -5.029 -9.898 11.317 1.00 0.00 C ATOM 0 H ALA A 82 -6.537 -8.054 11.225 1.00 0.00 H new ATOM 0 HA ALA A 82 -6.360 -10.403 9.685 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -4.461 -10.825 11.234 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -4.514 -9.107 10.772 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -5.115 -9.618 12.367 1.00 0.00 H new ATOM 1174 N THR A 83 -7.180 -11.133 12.785 1.00 0.00 N ATOM 1175 CA THR A 83 -7.891 -12.177 13.572 1.00 0.00 C ATOM 1176 C THR A 83 -9.237 -11.626 14.049 1.00 0.00 C ATOM 1177 O THR A 83 -10.212 -11.805 13.339 1.00 0.00 O ATOM 1178 CB THR A 83 -7.042 -12.568 14.783 1.00 0.00 C ATOM 1179 OG1 THR A 83 -5.963 -11.653 14.918 1.00 0.00 O ATOM 1180 CG2 THR A 83 -6.492 -13.981 14.588 1.00 0.00 C ATOM 0 H THR A 83 -6.733 -10.401 13.337 1.00 0.00 H new ATOM 0 HA THR A 83 -8.058 -13.054 12.947 1.00 0.00 H new ATOM 0 HB THR A 83 -7.657 -12.541 15.682 1.00 0.00 H new ATOM 0 HG1 THR A 83 -5.400 -11.921 15.674 1.00 0.00 H new ATOM 0 HG21 THR A 83 -5.887 -14.258 15.451 1.00 0.00 H new ATOM 0 HG22 THR A 83 -7.320 -14.683 14.484 1.00 0.00 H new ATOM 0 HG23 THR A 83 -5.876 -14.011 13.689 1.00 0.00 H new