USER MOD reduce.3.24.130724 H: found=0, std=0, add=517, rem=0, adj=13 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= -3.33! C(o=-3.3!,f=-7.4!) USER MOD Set 1.2: A 83 THR OG1 : rot 107:sc= 0.0147 USER MOD Single : A 17 SER OG : rot -35:sc= -2.61! USER MOD Single : A 18 LYS NZ :NH3+ -130:sc= 0.505 (180deg=-2.22!) USER MOD Single : A 30 SER OG : rot -70:sc= 0.73 USER MOD Single : A 37 ASN :FLIP amide:sc= -2.53! C(o=-4.2!,f=-2.5!) USER MOD Single : A 45 SER OG : rot 176:sc= 0.0332 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 MET CE :methyl -178:sc= -0.879 (180deg=-0.908) USER MOD Single : A 54 GLN :FLIP amide:sc= -0.772 F(o=-2.2,f=-0.77) USER MOD Single : A 56 HIS :FLIP no HD1:sc= -0.567 F(o=-1.8!,f=-0.57) USER MOD Single : A 59 TYR OH : rot 30:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN :FLIP amide:sc= -8.55! C(o=-9.7!,f=-8.5!) USER MOD Single : A 73 THR OG1 : rot -86:sc= 0.576 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N ALA A 14 1.615 -10.866 8.429 1.00 0.00 N ATOM 91 CA ALA A 14 1.586 -9.744 7.461 1.00 0.00 C ATOM 92 C ALA A 14 0.430 -8.807 7.793 1.00 0.00 C ATOM 93 O ALA A 14 0.497 -7.628 7.528 1.00 0.00 O ATOM 94 CB ALA A 14 1.440 -10.267 6.038 1.00 0.00 C ATOM 0 HA ALA A 14 2.526 -9.197 7.532 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.421 -9.428 5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.283 -10.916 5.801 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.512 -10.832 5.951 1.00 0.00 H new ATOM 100 N VAL A 15 -0.624 -9.298 8.388 1.00 0.00 N ATOM 101 CA VAL A 15 -1.738 -8.377 8.736 1.00 0.00 C ATOM 102 C VAL A 15 -1.124 -7.180 9.458 1.00 0.00 C ATOM 103 O VAL A 15 -1.499 -6.035 9.250 1.00 0.00 O ATOM 104 CB VAL A 15 -2.744 -9.088 9.636 1.00 0.00 C ATOM 105 CG1 VAL A 15 -3.477 -10.153 8.818 1.00 0.00 C ATOM 106 CG2 VAL A 15 -2.017 -9.755 10.804 1.00 0.00 C ATOM 0 H VAL A 15 -0.759 -10.276 8.643 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.269 -8.052 7.842 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.457 -8.363 10.028 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.199 -10.667 9.453 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.998 -9.678 7.987 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.757 -10.874 8.430 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.741 -10.261 11.442 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.302 -10.482 10.420 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.489 -8.998 11.384 1.00 0.00 H new ATOM 116 N GLU A 16 -0.132 -7.439 10.266 1.00 0.00 N ATOM 117 CA GLU A 16 0.565 -6.337 10.967 1.00 0.00 C ATOM 118 C GLU A 16 1.593 -5.777 9.994 1.00 0.00 C ATOM 119 O GLU A 16 1.797 -4.584 9.907 1.00 0.00 O ATOM 120 CB GLU A 16 1.257 -6.862 12.230 1.00 0.00 C ATOM 121 CG GLU A 16 0.511 -8.093 12.753 1.00 0.00 C ATOM 122 CD GLU A 16 0.783 -8.260 14.248 1.00 0.00 C ATOM 123 OE1 GLU A 16 0.631 -7.288 14.971 1.00 0.00 O ATOM 124 OE2 GLU A 16 1.138 -9.356 14.647 1.00 0.00 O ATOM 0 H GLU A 16 0.223 -8.373 10.468 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.139 -5.565 11.277 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.293 -7.119 12.009 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.278 -6.085 12.995 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.559 -7.984 12.578 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.833 -8.983 12.213 1.00 0.00 H new ATOM 131 N SER A 17 2.229 -6.632 9.231 1.00 0.00 N ATOM 132 CA SER A 17 3.216 -6.124 8.241 1.00 0.00 C ATOM 133 C SER A 17 2.526 -5.066 7.379 1.00 0.00 C ATOM 134 O SER A 17 3.102 -4.052 7.030 1.00 0.00 O ATOM 135 CB SER A 17 3.718 -7.255 7.346 1.00 0.00 C ATOM 136 OG SER A 17 2.745 -7.531 6.348 1.00 0.00 O ATOM 0 H SER A 17 2.107 -7.644 9.253 1.00 0.00 H new ATOM 0 HA SER A 17 4.071 -5.700 8.768 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.663 -6.974 6.881 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.909 -8.148 7.941 1.00 0.00 H new ATOM 0 HG SER A 17 1.848 -7.406 6.722 1.00 0.00 H new ATOM 142 N LYS A 18 1.283 -5.300 7.040 1.00 0.00 N ATOM 143 CA LYS A 18 0.532 -4.323 6.206 1.00 0.00 C ATOM 144 C LYS A 18 0.218 -3.085 7.042 1.00 0.00 C ATOM 145 O LYS A 18 0.600 -1.984 6.698 1.00 0.00 O ATOM 146 CB LYS A 18 -0.774 -4.960 5.717 1.00 0.00 C ATOM 147 CG LYS A 18 -1.448 -4.050 4.681 1.00 0.00 C ATOM 148 CD LYS A 18 -0.401 -3.507 3.707 1.00 0.00 C ATOM 149 CE LYS A 18 -1.059 -3.178 2.365 1.00 0.00 C ATOM 150 NZ LYS A 18 -0.582 -4.140 1.332 1.00 0.00 N ATOM 0 H LYS A 18 0.757 -6.131 7.308 1.00 0.00 H new ATOM 0 HA LYS A 18 1.136 -4.038 5.344 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.569 -5.936 5.277 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.445 -5.125 6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.210 -4.607 4.136 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.953 -3.225 5.183 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.066 -2.614 4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.391 -4.242 3.563 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.144 -3.233 2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.815 -2.158 2.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.260 -3.617 0.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.207 -4.699 1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.360 -4.777 1.065 1.00 0.00 H new ATOM 164 N LEU A 19 -0.468 -3.245 8.145 1.00 0.00 N ATOM 165 CA LEU A 19 -0.778 -2.051 8.982 1.00 0.00 C ATOM 166 C LEU A 19 0.531 -1.330 9.298 1.00 0.00 C ATOM 167 O LEU A 19 0.621 -0.122 9.222 1.00 0.00 O ATOM 168 CB LEU A 19 -1.465 -2.488 10.278 1.00 0.00 C ATOM 169 CG LEU A 19 -2.983 -2.445 10.092 1.00 0.00 C ATOM 170 CD1 LEU A 19 -3.439 -0.993 9.951 1.00 0.00 C ATOM 171 CD2 LEU A 19 -3.367 -3.220 8.829 1.00 0.00 C ATOM 0 H LEU A 19 -0.821 -4.135 8.496 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.450 -1.381 8.445 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.150 -3.496 10.547 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.170 -1.832 11.097 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.465 -2.898 10.958 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.520 -0.963 9.818 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.168 -0.438 10.849 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.955 -0.542 9.085 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.449 -3.189 8.698 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.883 -2.768 7.963 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.043 -4.256 8.925 1.00 0.00 H new ATOM 183 N ALA A 20 1.561 -2.059 9.621 1.00 0.00 N ATOM 184 CA ALA A 20 2.863 -1.400 9.895 1.00 0.00 C ATOM 185 C ALA A 20 3.221 -0.569 8.663 1.00 0.00 C ATOM 186 O ALA A 20 3.592 0.586 8.758 1.00 0.00 O ATOM 187 CB ALA A 20 3.937 -2.465 10.129 1.00 0.00 C ATOM 0 H ALA A 20 1.557 -3.075 9.706 1.00 0.00 H new ATOM 0 HA ALA A 20 2.801 -0.769 10.782 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.892 -1.980 10.330 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.657 -3.083 10.982 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.028 -3.091 9.242 1.00 0.00 H new ATOM 193 N GLU A 21 3.090 -1.155 7.499 1.00 0.00 N ATOM 194 CA GLU A 21 3.399 -0.415 6.244 1.00 0.00 C ATOM 195 C GLU A 21 2.476 0.801 6.146 1.00 0.00 C ATOM 196 O GLU A 21 2.921 1.929 6.167 1.00 0.00 O ATOM 197 CB GLU A 21 3.173 -1.328 5.037 1.00 0.00 C ATOM 198 CG GLU A 21 4.508 -1.601 4.340 1.00 0.00 C ATOM 199 CD GLU A 21 5.005 -3.001 4.708 1.00 0.00 C ATOM 200 OE1 GLU A 21 4.600 -3.945 4.050 1.00 0.00 O ATOM 201 OE2 GLU A 21 5.785 -3.106 5.641 1.00 0.00 O ATOM 0 H GLU A 21 2.781 -2.118 7.367 1.00 0.00 H new ATOM 0 HA GLU A 21 4.440 -0.091 6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.721 -2.266 5.358 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.477 -0.861 4.340 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.389 -1.519 3.260 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.244 -0.854 4.637 1.00 0.00 H new ATOM 208 N ILE A 22 1.190 0.588 6.044 1.00 0.00 N ATOM 209 CA ILE A 22 0.265 1.754 5.959 1.00 0.00 C ATOM 210 C ILE A 22 0.660 2.747 7.046 1.00 0.00 C ATOM 211 O ILE A 22 0.878 3.916 6.792 1.00 0.00 O ATOM 212 CB ILE A 22 -1.198 1.303 6.111 1.00 0.00 C ATOM 213 CG1 ILE A 22 -2.022 2.322 6.900 1.00 0.00 C ATOM 214 CG2 ILE A 22 -1.281 -0.039 6.796 1.00 0.00 C ATOM 215 CD1 ILE A 22 -2.212 3.581 6.051 1.00 0.00 C ATOM 0 H ILE A 22 0.746 -0.330 6.016 1.00 0.00 H new ATOM 0 HA ILE A 22 0.345 2.231 4.982 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.611 1.222 5.105 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.991 1.898 7.165 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.517 2.571 7.833 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.326 -0.335 6.891 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.746 -0.783 6.206 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.832 0.030 7.787 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.799 4.311 6.609 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.238 4.007 5.809 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.734 3.323 5.130 1.00 0.00 H new ATOM 227 N TRP A 23 0.777 2.275 8.250 1.00 0.00 N ATOM 228 CA TRP A 23 1.189 3.151 9.376 1.00 0.00 C ATOM 229 C TRP A 23 2.274 4.119 8.912 1.00 0.00 C ATOM 230 O TRP A 23 2.081 5.318 8.867 1.00 0.00 O ATOM 231 CB TRP A 23 1.788 2.282 10.469 1.00 0.00 C ATOM 232 CG TRP A 23 0.810 2.060 11.565 1.00 0.00 C ATOM 233 CD1 TRP A 23 -0.309 1.308 11.488 1.00 0.00 C ATOM 234 CD2 TRP A 23 0.864 2.583 12.913 1.00 0.00 C ATOM 235 NE1 TRP A 23 -0.941 1.329 12.717 1.00 0.00 N ATOM 236 CE2 TRP A 23 -0.250 2.106 13.632 1.00 0.00 C ATOM 237 CE3 TRP A 23 1.777 3.418 13.573 1.00 0.00 C ATOM 238 CZ2 TRP A 23 -0.447 2.450 14.970 1.00 0.00 C ATOM 239 CZ3 TRP A 23 1.578 3.768 14.913 1.00 0.00 C ATOM 240 CH2 TRP A 23 0.469 3.282 15.608 1.00 0.00 C ATOM 0 H TRP A 23 0.602 1.303 8.507 1.00 0.00 H new ATOM 0 HA TRP A 23 0.321 3.704 9.736 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.095 1.324 10.050 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.685 2.757 10.867 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.653 0.778 10.612 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.808 0.834 12.924 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.640 3.794 13.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.305 2.073 15.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.284 4.416 15.411 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.321 3.552 16.643 1.00 0.00 H new ATOM 251 N GLU A 24 3.425 3.598 8.589 1.00 0.00 N ATOM 252 CA GLU A 24 4.545 4.491 8.152 1.00 0.00 C ATOM 253 C GLU A 24 4.168 5.204 6.853 1.00 0.00 C ATOM 254 O GLU A 24 4.674 6.265 6.547 1.00 0.00 O ATOM 255 CB GLU A 24 5.848 3.700 7.925 1.00 0.00 C ATOM 256 CG GLU A 24 5.573 2.201 7.802 1.00 0.00 C ATOM 257 CD GLU A 24 6.836 1.493 7.307 1.00 0.00 C ATOM 258 OE1 GLU A 24 7.583 2.107 6.562 1.00 0.00 O ATOM 259 OE2 GLU A 24 7.037 0.350 7.682 1.00 0.00 O ATOM 0 H GLU A 24 3.642 2.601 8.607 1.00 0.00 H new ATOM 0 HA GLU A 24 4.713 5.217 8.948 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.340 4.057 7.020 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.534 3.879 8.753 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.269 1.795 8.767 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.750 2.026 7.110 1.00 0.00 H new ATOM 266 N ARG A 25 3.295 4.624 6.081 1.00 0.00 N ATOM 267 CA ARG A 25 2.894 5.261 4.794 1.00 0.00 C ATOM 268 C ARG A 25 1.977 6.458 5.062 1.00 0.00 C ATOM 269 O ARG A 25 2.324 7.592 4.797 1.00 0.00 O ATOM 270 CB ARG A 25 2.155 4.229 3.932 1.00 0.00 C ATOM 271 CG ARG A 25 1.320 4.938 2.859 1.00 0.00 C ATOM 272 CD ARG A 25 2.236 5.787 1.976 1.00 0.00 C ATOM 273 NE ARG A 25 3.563 5.115 1.846 1.00 0.00 N ATOM 274 CZ ARG A 25 4.655 5.828 1.773 1.00 0.00 C ATOM 275 NH1 ARG A 25 4.777 6.918 2.479 1.00 0.00 N ATOM 276 NH2 ARG A 25 5.633 5.443 0.998 1.00 0.00 N ATOM 0 H ARG A 25 2.840 3.734 6.284 1.00 0.00 H new ATOM 0 HA ARG A 25 3.784 5.610 4.271 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.872 3.557 3.460 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.509 3.615 4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.790 4.204 2.252 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.564 5.568 3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.787 5.923 0.992 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.360 6.779 2.410 1.00 0.00 H new ATOM 0 HE ARG A 25 3.617 4.097 1.814 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.018 7.217 3.091 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.632 7.472 2.419 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.543 4.587 0.451 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.486 5.999 0.940 1.00 0.00 H new ATOM 290 N VAL A 26 0.799 6.210 5.557 1.00 0.00 N ATOM 291 CA VAL A 26 -0.154 7.325 5.810 1.00 0.00 C ATOM 292 C VAL A 26 0.299 8.174 6.998 1.00 0.00 C ATOM 293 O VAL A 26 0.045 9.360 7.051 1.00 0.00 O ATOM 294 CB VAL A 26 -1.535 6.753 6.111 1.00 0.00 C ATOM 295 CG1 VAL A 26 -2.458 7.886 6.566 1.00 0.00 C ATOM 296 CG2 VAL A 26 -2.101 6.106 4.845 1.00 0.00 C ATOM 0 H VAL A 26 0.453 5.281 5.798 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.188 7.954 4.920 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.462 6.003 6.899 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.448 7.484 6.783 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.050 8.350 7.464 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.535 8.632 5.775 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.089 5.696 5.056 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.180 6.856 4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.438 5.305 4.518 1.00 0.00 H new ATOM 306 N LEU A 27 0.948 7.583 7.960 1.00 0.00 N ATOM 307 CA LEU A 27 1.381 8.376 9.145 1.00 0.00 C ATOM 308 C LEU A 27 2.730 9.045 8.863 1.00 0.00 C ATOM 309 O LEU A 27 3.190 9.878 9.618 1.00 0.00 O ATOM 310 CB LEU A 27 1.468 7.453 10.362 1.00 0.00 C ATOM 311 CG LEU A 27 0.213 6.570 10.404 1.00 0.00 C ATOM 312 CD1 LEU A 27 0.311 5.575 11.562 1.00 0.00 C ATOM 313 CD2 LEU A 27 -1.029 7.447 10.594 1.00 0.00 C ATOM 0 H LEU A 27 1.196 6.594 7.979 1.00 0.00 H new ATOM 0 HA LEU A 27 0.654 9.161 9.352 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.363 6.834 10.303 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.547 8.041 11.277 1.00 0.00 H new ATOM 0 HG LEU A 27 0.135 6.023 9.465 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.584 4.953 11.584 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.189 4.943 11.426 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.398 6.119 12.503 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.918 6.817 10.623 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.945 7.999 11.530 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.109 8.149 9.764 1.00 0.00 H new ATOM 325 N GLY A 28 3.348 8.711 7.762 1.00 0.00 N ATOM 326 CA GLY A 28 4.647 9.352 7.401 1.00 0.00 C ATOM 327 C GLY A 28 5.767 8.926 8.355 1.00 0.00 C ATOM 328 O GLY A 28 6.426 9.753 8.953 1.00 0.00 O ATOM 0 H GLY A 28 3.008 8.019 7.094 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.915 9.083 6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.538 10.436 7.427 1.00 0.00 H new ATOM 332 N VAL A 29 6.012 7.652 8.487 1.00 0.00 N ATOM 333 CA VAL A 29 7.117 7.200 9.384 1.00 0.00 C ATOM 334 C VAL A 29 7.880 6.072 8.692 1.00 0.00 C ATOM 335 O VAL A 29 7.544 5.666 7.598 1.00 0.00 O ATOM 336 CB VAL A 29 6.566 6.692 10.725 1.00 0.00 C ATOM 337 CG1 VAL A 29 7.338 7.349 11.871 1.00 0.00 C ATOM 338 CG2 VAL A 29 5.084 7.042 10.860 1.00 0.00 C ATOM 0 H VAL A 29 5.499 6.906 8.016 1.00 0.00 H new ATOM 0 HA VAL A 29 7.777 8.044 9.583 1.00 0.00 H new ATOM 0 HB VAL A 29 6.682 5.609 10.764 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.949 6.991 12.824 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.395 7.094 11.791 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.221 8.431 11.815 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.709 6.675 11.815 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.960 8.124 10.813 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.525 6.577 10.048 1.00 0.00 H new ATOM 348 N SER A 30 8.897 5.554 9.320 1.00 0.00 N ATOM 349 CA SER A 30 9.662 4.446 8.689 1.00 0.00 C ATOM 350 C SER A 30 10.046 3.430 9.766 1.00 0.00 C ATOM 351 O SER A 30 11.185 3.351 10.184 1.00 0.00 O ATOM 352 CB SER A 30 10.923 4.996 8.020 1.00 0.00 C ATOM 353 OG SER A 30 11.807 3.922 7.729 1.00 0.00 O ATOM 0 H SER A 30 9.230 5.848 10.238 1.00 0.00 H new ATOM 0 HA SER A 30 9.046 3.963 7.930 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.661 5.525 7.104 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.412 5.717 8.676 1.00 0.00 H new ATOM 0 HG SER A 30 12.178 3.568 8.564 1.00 0.00 H new ATOM 359 N GLY A 31 9.099 2.661 10.221 1.00 0.00 N ATOM 360 CA GLY A 31 9.389 1.651 11.276 1.00 0.00 C ATOM 361 C GLY A 31 8.162 1.516 12.177 1.00 0.00 C ATOM 362 O GLY A 31 7.365 0.611 12.023 1.00 0.00 O ATOM 0 H GLY A 31 8.129 2.688 9.906 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.632 0.690 10.822 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.256 1.955 11.862 1.00 0.00 H new ATOM 366 N ILE A 32 7.990 2.418 13.103 1.00 0.00 N ATOM 367 CA ILE A 32 6.799 2.342 13.991 1.00 0.00 C ATOM 368 C ILE A 32 6.808 1.012 14.752 1.00 0.00 C ATOM 369 O ILE A 32 7.319 0.019 14.276 1.00 0.00 O ATOM 370 CB ILE A 32 5.547 2.448 13.125 1.00 0.00 C ATOM 371 CG1 ILE A 32 5.533 3.814 12.439 1.00 0.00 C ATOM 372 CG2 ILE A 32 4.298 2.305 13.988 1.00 0.00 C ATOM 373 CD1 ILE A 32 4.961 3.668 11.030 1.00 0.00 C ATOM 0 H ILE A 32 8.620 3.200 13.282 1.00 0.00 H new ATOM 0 HA ILE A 32 6.814 3.155 14.717 1.00 0.00 H new ATOM 0 HB ILE A 32 5.555 1.653 12.380 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.932 4.517 13.016 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.543 4.221 12.393 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.411 2.382 13.360 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.308 1.335 14.484 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.281 3.096 14.738 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.950 4.641 10.539 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.580 2.979 10.456 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.944 3.280 11.089 1.00 0.00 H new ATOM 385 N GLY A 33 6.254 0.987 15.936 1.00 0.00 N ATOM 386 CA GLY A 33 6.240 -0.273 16.731 1.00 0.00 C ATOM 387 C GLY A 33 5.077 -1.171 16.285 1.00 0.00 C ATOM 388 O GLY A 33 4.983 -1.544 15.132 1.00 0.00 O ATOM 0 H GLY A 33 5.810 1.787 16.386 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.185 -0.801 16.605 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.143 -0.041 17.792 1.00 0.00 H new ATOM 392 N ILE A 34 4.193 -1.539 17.183 1.00 0.00 N ATOM 393 CA ILE A 34 3.059 -2.426 16.780 1.00 0.00 C ATOM 394 C ILE A 34 1.796 -2.111 17.593 1.00 0.00 C ATOM 395 O ILE A 34 0.740 -1.900 17.031 1.00 0.00 O ATOM 396 CB ILE A 34 3.456 -3.892 16.989 1.00 0.00 C ATOM 397 CG1 ILE A 34 2.459 -4.791 16.258 1.00 0.00 C ATOM 398 CG2 ILE A 34 3.449 -4.234 18.480 1.00 0.00 C ATOM 399 CD1 ILE A 34 3.210 -5.678 15.266 1.00 0.00 C ATOM 0 H ILE A 34 4.208 -1.266 18.166 1.00 0.00 H new ATOM 0 HA ILE A 34 2.840 -2.249 15.727 1.00 0.00 H new ATOM 0 HB ILE A 34 4.460 -4.050 16.594 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.915 -5.407 16.974 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.721 -4.184 15.734 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.733 -5.278 18.615 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.160 -3.594 19.003 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.450 -4.074 18.885 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.501 -6.320 14.743 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.734 -5.053 14.543 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.931 -6.295 15.803 1.00 0.00 H new ATOM 411 N LEU A 35 1.859 -2.087 18.899 1.00 0.00 N ATOM 412 CA LEU A 35 0.615 -1.803 19.656 1.00 0.00 C ATOM 413 C LEU A 35 0.518 -0.316 20.014 1.00 0.00 C ATOM 414 O LEU A 35 -0.052 0.051 21.023 1.00 0.00 O ATOM 415 CB LEU A 35 0.563 -2.646 20.920 1.00 0.00 C ATOM 416 CG LEU A 35 -0.370 -3.826 20.675 1.00 0.00 C ATOM 417 CD1 LEU A 35 -0.321 -4.775 21.870 1.00 0.00 C ATOM 418 CD2 LEU A 35 -1.797 -3.305 20.492 1.00 0.00 C ATOM 0 H LEU A 35 2.697 -2.248 19.458 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.233 -2.060 19.021 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.561 -2.999 21.181 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.207 -2.049 21.759 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.056 -4.362 19.779 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.989 -5.618 21.693 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.697 -5.140 22.003 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.636 -4.245 22.769 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.471 -4.144 20.316 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.108 -2.772 21.391 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.830 -2.628 19.639 1.00 0.00 H new ATOM 430 N ASP A 36 1.055 0.544 19.192 1.00 0.00 N ATOM 431 CA ASP A 36 0.977 2.007 19.486 1.00 0.00 C ATOM 432 C ASP A 36 -0.493 2.435 19.584 1.00 0.00 C ATOM 433 O ASP A 36 -1.382 1.613 19.678 1.00 0.00 O ATOM 434 CB ASP A 36 1.650 2.786 18.357 1.00 0.00 C ATOM 435 CG ASP A 36 3.115 3.043 18.714 1.00 0.00 C ATOM 436 OD1 ASP A 36 3.365 3.496 19.819 1.00 0.00 O ATOM 437 OD2 ASP A 36 3.964 2.785 17.876 1.00 0.00 O ATOM 0 H ASP A 36 1.544 0.299 18.331 1.00 0.00 H new ATOM 0 HA ASP A 36 1.481 2.213 20.430 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.585 2.224 17.425 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.133 3.732 18.196 1.00 0.00 H new ATOM 442 N ASN A 37 -0.757 3.717 19.566 1.00 0.00 N ATOM 443 CA ASN A 37 -2.172 4.185 19.660 1.00 0.00 C ATOM 444 C ASN A 37 -2.419 5.271 18.597 1.00 0.00 C ATOM 445 O ASN A 37 -3.232 6.159 18.756 1.00 0.00 O ATOM 446 CB ASN A 37 -2.427 4.692 21.099 1.00 0.00 C ATOM 447 CG ASN A 37 -2.616 6.211 21.158 1.00 0.00 C ATOM 448 OD1 ASN A 37 -1.773 6.986 20.542 1.00 0.00 O flip ATOM 449 ND2 ASN A 37 -3.545 6.694 21.775 1.00 0.00 N flip ATOM 0 H ASN A 37 -0.058 4.456 19.491 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.873 3.374 19.461 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.314 4.202 21.502 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.589 4.408 21.735 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.207 6.087 22.258 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -3.663 7.707 21.809 1.00 0.00 H new ATOM 456 N PHE A 38 -1.725 5.176 17.499 1.00 0.00 N ATOM 457 CA PHE A 38 -1.886 6.169 16.395 1.00 0.00 C ATOM 458 C PHE A 38 -1.448 7.553 16.880 1.00 0.00 C ATOM 459 O PHE A 38 -0.525 8.138 16.349 1.00 0.00 O ATOM 460 CB PHE A 38 -3.357 6.241 15.949 1.00 0.00 C ATOM 461 CG PHE A 38 -3.797 4.948 15.282 1.00 0.00 C ATOM 462 CD1 PHE A 38 -2.977 3.813 15.312 1.00 0.00 C ATOM 463 CD2 PHE A 38 -5.030 4.892 14.614 1.00 0.00 C ATOM 464 CE1 PHE A 38 -3.387 2.630 14.682 1.00 0.00 C ATOM 465 CE2 PHE A 38 -5.432 3.710 13.986 1.00 0.00 C ATOM 466 CZ PHE A 38 -4.612 2.579 14.021 1.00 0.00 C ATOM 0 H PHE A 38 -1.042 4.442 17.314 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.269 5.855 15.553 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.991 6.441 16.812 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.489 7.073 15.257 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.026 3.849 15.822 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.668 5.763 14.585 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.752 1.757 14.709 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.381 3.670 13.471 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.928 1.667 13.536 1.00 0.00 H new ATOM 563 N SER A 45 -6.688 12.257 13.660 1.00 0.00 N ATOM 564 CA SER A 45 -6.949 10.796 13.503 1.00 0.00 C ATOM 565 C SER A 45 -7.298 10.470 12.045 1.00 0.00 C ATOM 566 O SER A 45 -7.173 9.340 11.608 1.00 0.00 O ATOM 567 CB SER A 45 -8.114 10.389 14.407 1.00 0.00 C ATOM 568 OG SER A 45 -8.060 8.988 14.642 1.00 0.00 O ATOM 0 HA SER A 45 -6.052 10.244 13.783 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.062 10.930 15.352 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.062 10.655 13.939 1.00 0.00 H new ATOM 0 HG SER A 45 -8.765 8.735 15.274 1.00 0.00 H new ATOM 574 N LEU A 46 -7.739 11.441 11.287 1.00 0.00 N ATOM 575 CA LEU A 46 -8.092 11.165 9.864 1.00 0.00 C ATOM 576 C LEU A 46 -7.010 10.289 9.238 1.00 0.00 C ATOM 577 O LEU A 46 -7.295 9.259 8.656 1.00 0.00 O ATOM 578 CB LEU A 46 -8.200 12.478 9.090 1.00 0.00 C ATOM 579 CG LEU A 46 -9.408 12.408 8.156 1.00 0.00 C ATOM 580 CD1 LEU A 46 -10.645 12.939 8.882 1.00 0.00 C ATOM 581 CD2 LEU A 46 -9.140 13.256 6.913 1.00 0.00 C ATOM 0 H LEU A 46 -7.869 12.406 11.590 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.051 10.649 9.823 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -8.306 13.314 9.781 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.290 12.652 8.516 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.579 11.373 7.859 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.507 12.889 8.216 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.835 12.333 9.768 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.476 13.974 9.180 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.001 13.207 6.246 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.969 14.291 7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.259 12.876 6.396 1.00 0.00 H new ATOM 593 N LYS A 47 -5.767 10.676 9.367 1.00 0.00 N ATOM 594 CA LYS A 47 -4.674 9.844 8.794 1.00 0.00 C ATOM 595 C LYS A 47 -4.953 8.388 9.153 1.00 0.00 C ATOM 596 O LYS A 47 -4.919 7.500 8.318 1.00 0.00 O ATOM 597 CB LYS A 47 -3.335 10.276 9.398 1.00 0.00 C ATOM 598 CG LYS A 47 -2.793 11.489 8.640 1.00 0.00 C ATOM 599 CD LYS A 47 -1.371 11.195 8.165 1.00 0.00 C ATOM 600 CE LYS A 47 -0.442 12.333 8.591 1.00 0.00 C ATOM 601 NZ LYS A 47 0.600 12.535 7.546 1.00 0.00 N ATOM 0 H LYS A 47 -5.466 11.527 9.842 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.628 9.965 7.712 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.463 10.522 10.452 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.620 9.454 9.347 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.434 11.715 7.788 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.799 12.367 9.285 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.024 10.252 8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.354 11.085 7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.013 13.250 8.733 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.026 12.097 9.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.234 13.308 7.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.151 11.660 7.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.144 12.778 6.643 1.00 0.00 H new ATOM 615 N ALA A 48 -5.265 8.141 10.395 1.00 0.00 N ATOM 616 CA ALA A 48 -5.581 6.756 10.805 1.00 0.00 C ATOM 617 C ALA A 48 -6.735 6.265 9.942 1.00 0.00 C ATOM 618 O ALA A 48 -6.700 5.172 9.413 1.00 0.00 O ATOM 619 CB ALA A 48 -5.988 6.731 12.273 1.00 0.00 C ATOM 0 H ALA A 48 -5.313 8.839 11.137 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.710 6.114 10.677 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.220 5.708 12.569 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.168 7.109 12.884 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.868 7.358 12.417 1.00 0.00 H new ATOM 625 N MET A 49 -7.754 7.076 9.767 1.00 0.00 N ATOM 626 CA MET A 49 -8.887 6.645 8.898 1.00 0.00 C ATOM 627 C MET A 49 -8.275 6.075 7.626 1.00 0.00 C ATOM 628 O MET A 49 -8.559 4.963 7.228 1.00 0.00 O ATOM 629 CB MET A 49 -9.778 7.840 8.526 1.00 0.00 C ATOM 630 CG MET A 49 -11.151 7.384 7.973 1.00 0.00 C ATOM 631 SD MET A 49 -11.199 5.592 7.616 1.00 0.00 S ATOM 632 CE MET A 49 -11.255 5.671 5.806 1.00 0.00 C ATOM 0 H MET A 49 -7.846 8.003 10.183 1.00 0.00 H new ATOM 0 HA MET A 49 -9.502 5.913 9.421 1.00 0.00 H new ATOM 0 HB2 MET A 49 -9.930 8.467 9.404 1.00 0.00 H new ATOM 0 HB3 MET A 49 -9.271 8.453 7.781 1.00 0.00 H new ATOM 0 HG2 MET A 49 -11.930 7.629 8.695 1.00 0.00 H new ATOM 0 HG3 MET A 49 -11.375 7.939 7.062 1.00 0.00 H new ATOM 0 HE1 MET A 49 -11.325 4.662 5.400 1.00 0.00 H new ATOM 0 HE2 MET A 49 -12.125 6.249 5.494 1.00 0.00 H new ATOM 0 HE3 MET A 49 -10.349 6.150 5.435 1.00 0.00 H new ATOM 642 N ALA A 50 -7.400 6.822 7.007 1.00 0.00 N ATOM 643 CA ALA A 50 -6.737 6.307 5.785 1.00 0.00 C ATOM 644 C ALA A 50 -6.243 4.901 6.101 1.00 0.00 C ATOM 645 O ALA A 50 -6.518 3.960 5.384 1.00 0.00 O ATOM 646 CB ALA A 50 -5.557 7.205 5.419 1.00 0.00 C ATOM 0 H ALA A 50 -7.120 7.759 7.296 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.428 6.294 4.942 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.073 6.822 4.520 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -5.914 8.218 5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.840 7.216 6.240 1.00 0.00 H new ATOM 652 N VAL A 51 -5.547 4.742 7.198 1.00 0.00 N ATOM 653 CA VAL A 51 -5.080 3.379 7.573 1.00 0.00 C ATOM 654 C VAL A 51 -6.289 2.447 7.526 1.00 0.00 C ATOM 655 O VAL A 51 -6.298 1.452 6.824 1.00 0.00 O ATOM 656 CB VAL A 51 -4.505 3.396 8.994 1.00 0.00 C ATOM 657 CG1 VAL A 51 -3.839 2.052 9.294 1.00 0.00 C ATOM 658 CG2 VAL A 51 -3.467 4.516 9.124 1.00 0.00 C ATOM 0 H VAL A 51 -5.286 5.489 7.842 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.303 3.042 6.887 1.00 0.00 H new ATOM 0 HB VAL A 51 -5.314 3.570 9.703 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -3.431 2.066 10.305 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -4.577 1.254 9.212 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -3.034 1.877 8.580 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -3.063 4.522 10.136 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.659 4.348 8.412 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.940 5.476 8.916 1.00 0.00 H new ATOM 668 N ALA A 52 -7.329 2.774 8.246 1.00 0.00 N ATOM 669 CA ALA A 52 -8.538 1.914 8.206 1.00 0.00 C ATOM 670 C ALA A 52 -8.880 1.686 6.740 1.00 0.00 C ATOM 671 O ALA A 52 -9.111 0.573 6.310 1.00 0.00 O ATOM 672 CB ALA A 52 -9.702 2.611 8.909 1.00 0.00 C ATOM 0 H ALA A 52 -7.390 3.591 8.853 1.00 0.00 H new ATOM 0 HA ALA A 52 -8.354 0.967 8.714 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -10.584 1.971 8.874 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -9.436 2.805 9.948 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -9.918 3.554 8.407 1.00 0.00 H new ATOM 678 N ALA A 53 -8.870 2.732 5.956 1.00 0.00 N ATOM 679 CA ALA A 53 -9.148 2.564 4.509 1.00 0.00 C ATOM 680 C ALA A 53 -8.213 1.474 4.004 1.00 0.00 C ATOM 681 O ALA A 53 -8.583 0.635 3.205 1.00 0.00 O ATOM 682 CB ALA A 53 -8.862 3.871 3.771 1.00 0.00 C ATOM 0 H ALA A 53 -8.682 3.688 6.258 1.00 0.00 H new ATOM 0 HA ALA A 53 -10.191 2.297 4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.068 3.741 2.709 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -9.498 4.661 4.170 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.816 4.144 3.907 1.00 0.00 H new ATOM 688 N GLN A 54 -7.004 1.467 4.498 1.00 0.00 N ATOM 689 CA GLN A 54 -6.040 0.417 4.088 1.00 0.00 C ATOM 690 C GLN A 54 -6.646 -0.934 4.441 1.00 0.00 C ATOM 691 O GLN A 54 -6.573 -1.879 3.682 1.00 0.00 O ATOM 692 CB GLN A 54 -4.727 0.598 4.845 1.00 0.00 C ATOM 693 CG GLN A 54 -3.609 -0.087 4.061 1.00 0.00 C ATOM 694 CD GLN A 54 -3.355 0.656 2.740 1.00 0.00 C ATOM 695 OE1 GLN A 54 -3.886 1.833 2.540 1.00 0.00 O flip ATOM 696 NE2 GLN A 54 -2.662 0.155 1.877 1.00 0.00 N flip ATOM 0 H GLN A 54 -6.646 2.147 5.169 1.00 0.00 H new ATOM 0 HA GLN A 54 -5.840 0.482 3.018 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.506 1.658 4.969 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.805 0.169 5.844 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.696 -0.107 4.657 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.880 -1.123 3.858 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.245 -0.764 2.027 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -2.497 0.653 1.002 1.00 0.00 H new ATOM 705 N VAL A 55 -7.263 -1.019 5.588 1.00 0.00 N ATOM 706 CA VAL A 55 -7.901 -2.299 6.002 1.00 0.00 C ATOM 707 C VAL A 55 -8.992 -2.656 4.992 1.00 0.00 C ATOM 708 O VAL A 55 -9.157 -3.797 4.613 1.00 0.00 O ATOM 709 CB VAL A 55 -8.524 -2.135 7.391 1.00 0.00 C ATOM 710 CG1 VAL A 55 -8.942 -3.501 7.928 1.00 0.00 C ATOM 711 CG2 VAL A 55 -7.501 -1.509 8.342 1.00 0.00 C ATOM 0 H VAL A 55 -7.352 -0.255 6.257 1.00 0.00 H new ATOM 0 HA VAL A 55 -7.153 -3.091 6.036 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.398 -1.488 7.319 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.385 -3.383 8.917 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.672 -3.949 7.254 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -8.067 -4.148 7.997 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -7.946 -1.393 9.330 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.626 -2.155 8.412 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.201 -0.532 7.962 1.00 0.00 H new ATOM 721 N HIS A 56 -9.739 -1.685 4.547 1.00 0.00 N ATOM 722 CA HIS A 56 -10.813 -1.965 3.556 1.00 0.00 C ATOM 723 C HIS A 56 -10.175 -2.347 2.219 1.00 0.00 C ATOM 724 O HIS A 56 -10.476 -3.378 1.650 1.00 0.00 O ATOM 725 CB HIS A 56 -11.673 -0.708 3.373 1.00 0.00 C ATOM 726 CG HIS A 56 -12.582 -0.902 2.192 1.00 0.00 C ATOM 727 ND1 HIS A 56 -12.337 -0.924 0.841 1.00 0.00 N flip ATOM 728 CD2 HIS A 56 -13.944 -1.118 2.334 1.00 0.00 C flip ATOM 729 CE1 HIS A 56 -13.527 -1.151 0.154 1.00 0.00 C flip ATOM 730 NE2 HIS A 56 -14.462 -1.260 1.101 1.00 0.00 N flip ATOM 0 H HIS A 56 -9.652 -0.708 4.828 1.00 0.00 H new ATOM 0 HA HIS A 56 -11.438 -2.785 3.910 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.260 -0.520 4.272 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.037 0.164 3.219 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -14.490 -1.164 3.265 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.664 -1.223 -0.915 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -15.450 -1.430 0.912 1.00 0.00 H new ATOM 738 N ARG A 57 -9.293 -1.528 1.716 1.00 0.00 N ATOM 739 CA ARG A 57 -8.636 -1.853 0.420 1.00 0.00 C ATOM 740 C ARG A 57 -7.879 -3.174 0.562 1.00 0.00 C ATOM 741 O ARG A 57 -7.869 -3.993 -0.335 1.00 0.00 O ATOM 742 CB ARG A 57 -7.662 -0.735 0.046 1.00 0.00 C ATOM 743 CG ARG A 57 -8.385 0.289 -0.834 1.00 0.00 C ATOM 744 CD ARG A 57 -8.231 -0.103 -2.306 1.00 0.00 C ATOM 745 NE ARG A 57 -9.569 -0.428 -2.876 1.00 0.00 N ATOM 746 CZ ARG A 57 -10.393 0.532 -3.200 1.00 0.00 C ATOM 747 NH1 ARG A 57 -10.069 1.383 -4.135 1.00 0.00 N ATOM 748 NH2 ARG A 57 -11.539 0.642 -2.587 1.00 0.00 N ATOM 0 H ARG A 57 -9.000 -0.650 2.145 1.00 0.00 H new ATOM 0 HA ARG A 57 -9.389 -1.946 -0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -7.280 -0.253 0.946 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.803 -1.147 -0.485 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -9.441 0.333 -0.567 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.972 1.284 -0.667 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.774 0.714 -2.865 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.567 -0.962 -2.397 1.00 0.00 H new ATOM 0 HE ARG A 57 -9.842 -1.401 -3.013 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.172 1.298 -4.613 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -10.713 2.133 -4.388 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.791 -0.022 -1.855 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -12.183 1.392 -2.840 1.00 0.00 H new ATOM 762 N GLU A 58 -7.259 -3.395 1.689 1.00 0.00 N ATOM 763 CA GLU A 58 -6.522 -4.672 1.889 1.00 0.00 C ATOM 764 C GLU A 58 -7.536 -5.800 2.053 1.00 0.00 C ATOM 765 O GLU A 58 -7.529 -6.772 1.323 1.00 0.00 O ATOM 766 CB GLU A 58 -5.666 -4.584 3.153 1.00 0.00 C ATOM 767 CG GLU A 58 -4.269 -4.089 2.788 1.00 0.00 C ATOM 768 CD GLU A 58 -3.468 -5.239 2.179 1.00 0.00 C ATOM 769 OE1 GLU A 58 -3.517 -6.326 2.730 1.00 0.00 O ATOM 770 OE2 GLU A 58 -2.824 -5.015 1.168 1.00 0.00 O ATOM 0 H GLU A 58 -7.232 -2.748 2.477 1.00 0.00 H new ATOM 0 HA GLU A 58 -5.878 -4.861 1.030 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.127 -3.906 3.871 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.604 -5.561 3.632 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.337 -3.263 2.080 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.763 -3.708 3.675 1.00 0.00 H new ATOM 777 N TYR A 59 -8.414 -5.673 3.008 1.00 0.00 N ATOM 778 CA TYR A 59 -9.436 -6.731 3.222 1.00 0.00 C ATOM 779 C TYR A 59 -10.830 -6.101 3.232 1.00 0.00 C ATOM 780 O TYR A 59 -10.991 -4.906 3.384 1.00 0.00 O ATOM 781 CB TYR A 59 -9.206 -7.436 4.568 1.00 0.00 C ATOM 782 CG TYR A 59 -7.789 -7.218 5.052 1.00 0.00 C ATOM 783 CD1 TYR A 59 -7.430 -6.000 5.639 1.00 0.00 C ATOM 784 CD2 TYR A 59 -6.840 -8.237 4.919 1.00 0.00 C ATOM 785 CE1 TYR A 59 -6.121 -5.799 6.093 1.00 0.00 C ATOM 786 CE2 TYR A 59 -5.530 -8.036 5.373 1.00 0.00 C ATOM 787 CZ TYR A 59 -5.171 -6.818 5.959 1.00 0.00 C ATOM 788 OH TYR A 59 -3.880 -6.618 6.402 1.00 0.00 O ATOM 0 H TYR A 59 -8.467 -4.881 3.649 1.00 0.00 H new ATOM 0 HA TYR A 59 -9.355 -7.458 2.414 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -9.911 -7.056 5.308 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -9.399 -8.504 4.462 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.163 -5.214 5.742 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.117 -9.178 4.467 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.845 -4.858 6.546 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -4.797 -8.822 5.270 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.887 -5.995 7.158 1.00 0.00 H new ATOM 798 N GLN A 60 -11.832 -6.916 3.108 1.00 0.00 N ATOM 799 CA GLN A 60 -13.229 -6.418 3.146 1.00 0.00 C ATOM 800 C GLN A 60 -13.709 -6.597 4.578 1.00 0.00 C ATOM 801 O GLN A 60 -14.779 -7.108 4.842 1.00 0.00 O ATOM 802 CB GLN A 60 -14.102 -7.237 2.190 1.00 0.00 C ATOM 803 CG GLN A 60 -14.078 -8.710 2.608 1.00 0.00 C ATOM 804 CD GLN A 60 -14.015 -9.597 1.362 1.00 0.00 C ATOM 805 OE1 GLN A 60 -15.022 -10.104 0.911 1.00 0.00 O ATOM 806 NE2 GLN A 60 -12.863 -9.812 0.785 1.00 0.00 N ATOM 0 H GLN A 60 -11.741 -7.924 2.980 1.00 0.00 H new ATOM 0 HA GLN A 60 -13.288 -5.374 2.838 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -15.125 -6.861 2.203 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -13.737 -7.132 1.168 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -13.217 -8.903 3.248 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -14.968 -8.947 3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -12.016 -9.387 1.163 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -12.810 -10.405 -0.043 1.00 0.00 H new ATOM 815 N VAL A 61 -12.882 -6.200 5.500 1.00 0.00 N ATOM 816 CA VAL A 61 -13.210 -6.350 6.941 1.00 0.00 C ATOM 817 C VAL A 61 -13.910 -5.085 7.440 1.00 0.00 C ATOM 818 O VAL A 61 -13.538 -3.981 7.102 1.00 0.00 O ATOM 819 CB VAL A 61 -11.903 -6.553 7.707 1.00 0.00 C ATOM 820 CG1 VAL A 61 -12.120 -6.315 9.201 1.00 0.00 C ATOM 821 CG2 VAL A 61 -11.390 -7.979 7.482 1.00 0.00 C ATOM 0 H VAL A 61 -11.976 -5.770 5.312 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.872 -7.202 7.094 1.00 0.00 H new ATOM 0 HB VAL A 61 -11.166 -5.838 7.340 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -11.180 -6.463 9.733 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -12.470 -5.295 9.360 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -12.865 -7.017 9.577 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -10.458 -8.121 8.029 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -12.132 -8.693 7.838 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -11.214 -8.139 6.418 1.00 0.00 H new ATOM 831 N GLU A 62 -14.932 -5.244 8.237 1.00 0.00 N ATOM 832 CA GLU A 62 -15.669 -4.054 8.750 1.00 0.00 C ATOM 833 C GLU A 62 -14.783 -3.277 9.721 1.00 0.00 C ATOM 834 O GLU A 62 -14.602 -3.661 10.860 1.00 0.00 O ATOM 835 CB GLU A 62 -16.936 -4.512 9.474 1.00 0.00 C ATOM 836 CG GLU A 62 -17.566 -3.321 10.198 1.00 0.00 C ATOM 837 CD GLU A 62 -19.084 -3.357 10.016 1.00 0.00 C ATOM 838 OE1 GLU A 62 -19.693 -4.311 10.471 1.00 0.00 O ATOM 839 OE2 GLU A 62 -19.612 -2.430 9.423 1.00 0.00 O ATOM 0 H GLU A 62 -15.288 -6.146 8.555 1.00 0.00 H new ATOM 0 HA GLU A 62 -15.938 -3.410 7.913 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -17.644 -4.934 8.760 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -16.696 -5.300 10.188 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -17.316 -3.353 11.258 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -17.164 -2.388 9.803 1.00 0.00 H new ATOM 846 N LEU A 63 -14.233 -2.183 9.279 1.00 0.00 N ATOM 847 CA LEU A 63 -13.363 -1.369 10.169 1.00 0.00 C ATOM 848 C LEU A 63 -13.667 0.113 9.945 1.00 0.00 C ATOM 849 O LEU A 63 -12.977 0.782 9.201 1.00 0.00 O ATOM 850 CB LEU A 63 -11.897 -1.648 9.844 1.00 0.00 C ATOM 851 CG LEU A 63 -11.042 -1.333 11.070 1.00 0.00 C ATOM 852 CD1 LEU A 63 -10.666 -2.635 11.780 1.00 0.00 C ATOM 853 CD2 LEU A 63 -9.773 -0.607 10.624 1.00 0.00 C ATOM 0 H LEU A 63 -14.349 -1.816 8.335 1.00 0.00 H new ATOM 0 HA LEU A 63 -13.554 -1.629 11.210 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -11.768 -2.691 9.554 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -11.578 -1.040 8.997 1.00 0.00 H new ATOM 0 HG LEU A 63 -11.604 -0.699 11.756 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -10.056 -2.409 12.655 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -11.572 -3.153 12.094 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -10.102 -3.271 11.098 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.159 -0.380 11.495 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -9.211 -1.243 9.940 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -10.043 0.320 10.118 1.00 0.00 H new ATOM 865 N PRO A 64 -14.701 0.577 10.596 1.00 0.00 N ATOM 866 CA PRO A 64 -15.145 1.976 10.493 1.00 0.00 C ATOM 867 C PRO A 64 -14.249 2.884 11.338 1.00 0.00 C ATOM 868 O PRO A 64 -13.306 2.437 11.959 1.00 0.00 O ATOM 869 CB PRO A 64 -16.570 1.942 11.050 1.00 0.00 C ATOM 870 CG PRO A 64 -16.660 0.681 11.943 1.00 0.00 C ATOM 871 CD PRO A 64 -15.520 -0.255 11.498 1.00 0.00 C ATOM 0 HA PRO A 64 -15.100 2.367 9.477 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -16.783 2.842 11.626 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -17.302 1.899 10.243 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -16.557 0.944 12.996 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -17.628 0.194 11.829 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -14.940 -0.609 12.350 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -15.905 -1.137 10.986 1.00 0.00 H new ATOM 879 N LEU A 65 -14.535 4.157 11.365 1.00 0.00 N ATOM 880 CA LEU A 65 -13.697 5.090 12.167 1.00 0.00 C ATOM 881 C LEU A 65 -13.842 4.744 13.649 1.00 0.00 C ATOM 882 O LEU A 65 -12.890 4.787 14.400 1.00 0.00 O ATOM 883 CB LEU A 65 -14.151 6.532 11.916 1.00 0.00 C ATOM 884 CG LEU A 65 -13.444 7.096 10.673 1.00 0.00 C ATOM 885 CD1 LEU A 65 -12.022 7.520 11.037 1.00 0.00 C ATOM 886 CD2 LEU A 65 -13.376 6.028 9.578 1.00 0.00 C ATOM 0 H LEU A 65 -15.312 4.590 10.866 1.00 0.00 H new ATOM 0 HA LEU A 65 -12.651 4.994 11.875 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -15.231 6.563 11.775 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -13.925 7.150 12.785 1.00 0.00 H new ATOM 0 HG LEU A 65 -14.007 7.956 10.311 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -11.524 7.919 10.153 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -12.058 8.287 11.811 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -11.468 6.657 11.407 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -12.873 6.437 8.702 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -12.820 5.165 9.945 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -14.386 5.720 9.307 1.00 0.00 H new ATOM 898 N LYS A 66 -15.022 4.379 14.075 1.00 0.00 N ATOM 899 CA LYS A 66 -15.201 4.011 15.504 1.00 0.00 C ATOM 900 C LYS A 66 -14.217 2.893 15.827 1.00 0.00 C ATOM 901 O LYS A 66 -13.340 3.044 16.647 1.00 0.00 O ATOM 902 CB LYS A 66 -16.632 3.521 15.743 1.00 0.00 C ATOM 903 CG LYS A 66 -17.625 4.556 15.213 1.00 0.00 C ATOM 904 CD LYS A 66 -18.154 4.103 13.852 1.00 0.00 C ATOM 905 CE LYS A 66 -17.921 5.209 12.819 1.00 0.00 C ATOM 906 NZ LYS A 66 -19.234 5.685 12.299 1.00 0.00 N ATOM 0 H LYS A 66 -15.861 4.321 13.499 1.00 0.00 H new ATOM 0 HA LYS A 66 -15.020 4.877 16.141 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -16.787 2.564 15.244 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -16.797 3.356 16.808 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -18.451 4.676 15.914 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -17.140 5.528 15.122 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -17.650 3.188 13.540 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -19.217 3.874 13.921 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -17.375 6.036 13.273 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -17.307 4.834 12.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -19.078 6.436 11.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -19.738 4.893 11.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -19.804 6.058 13.085 1.00 0.00 H new ATOM 920 N VAL A 67 -14.340 1.781 15.159 1.00 0.00 N ATOM 921 CA VAL A 67 -13.392 0.660 15.399 1.00 0.00 C ATOM 922 C VAL A 67 -11.977 1.227 15.399 1.00 0.00 C ATOM 923 O VAL A 67 -11.167 0.903 16.242 1.00 0.00 O ATOM 924 CB VAL A 67 -13.558 -0.371 14.283 1.00 0.00 C ATOM 925 CG1 VAL A 67 -12.346 -1.282 14.220 1.00 0.00 C ATOM 926 CG2 VAL A 67 -14.790 -1.221 14.564 1.00 0.00 C ATOM 0 H VAL A 67 -15.057 1.600 14.456 1.00 0.00 H new ATOM 0 HA VAL A 67 -13.588 0.176 16.356 1.00 0.00 H new ATOM 0 HB VAL A 67 -13.665 0.155 13.334 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -12.480 -2.011 13.420 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -11.454 -0.687 14.024 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -12.233 -1.803 15.171 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -14.912 -1.958 13.770 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -14.669 -1.733 15.519 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -15.672 -0.582 14.604 1.00 0.00 H new ATOM 936 N LEU A 68 -11.671 2.100 14.480 1.00 0.00 N ATOM 937 CA LEU A 68 -10.315 2.692 14.482 1.00 0.00 C ATOM 938 C LEU A 68 -10.142 3.449 15.796 1.00 0.00 C ATOM 939 O LEU A 68 -9.173 3.270 16.505 1.00 0.00 O ATOM 940 CB LEU A 68 -10.147 3.644 13.301 1.00 0.00 C ATOM 941 CG LEU A 68 -8.676 3.654 12.899 1.00 0.00 C ATOM 942 CD1 LEU A 68 -8.487 2.871 11.601 1.00 0.00 C ATOM 943 CD2 LEU A 68 -8.214 5.092 12.690 1.00 0.00 C ATOM 0 H LEU A 68 -12.294 2.422 13.740 1.00 0.00 H new ATOM 0 HA LEU A 68 -9.562 1.910 14.389 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -10.767 3.324 12.464 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -10.473 4.648 13.573 1.00 0.00 H new ATOM 0 HG LEU A 68 -8.087 3.190 13.690 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -7.434 2.882 11.319 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -8.813 1.841 11.747 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -9.079 3.330 10.809 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -7.163 5.098 12.403 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -8.808 5.554 11.902 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -8.340 5.653 13.616 1.00 0.00 H new ATOM 955 N PHE A 69 -11.101 4.268 16.145 1.00 0.00 N ATOM 956 CA PHE A 69 -11.011 5.002 17.435 1.00 0.00 C ATOM 957 C PHE A 69 -11.080 3.973 18.565 1.00 0.00 C ATOM 958 O PHE A 69 -10.674 4.221 19.684 1.00 0.00 O ATOM 959 CB PHE A 69 -12.177 5.983 17.562 1.00 0.00 C ATOM 960 CG PHE A 69 -11.752 7.349 17.081 1.00 0.00 C ATOM 961 CD1 PHE A 69 -10.908 8.138 17.870 1.00 0.00 C ATOM 962 CD2 PHE A 69 -12.208 7.830 15.846 1.00 0.00 C ATOM 963 CE1 PHE A 69 -10.517 9.407 17.427 1.00 0.00 C ATOM 964 CE2 PHE A 69 -11.818 9.100 15.404 1.00 0.00 C ATOM 965 CZ PHE A 69 -10.973 9.888 16.193 1.00 0.00 C ATOM 0 H PHE A 69 -11.937 4.457 15.593 1.00 0.00 H new ATOM 0 HA PHE A 69 -10.079 5.565 17.484 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -13.026 5.630 16.977 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -12.505 6.039 18.600 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -10.558 7.768 18.822 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -12.859 7.222 15.236 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -9.864 10.015 18.036 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -12.170 9.472 14.453 1.00 0.00 H new ATOM 0 HZ PHE A 69 -10.672 10.867 15.851 1.00 0.00 H new ATOM 975 N ALA A 70 -11.589 2.805 18.260 1.00 0.00 N ATOM 976 CA ALA A 70 -11.692 1.722 19.276 1.00 0.00 C ATOM 977 C ALA A 70 -10.323 1.114 19.482 1.00 0.00 C ATOM 978 O ALA A 70 -9.840 0.962 20.587 1.00 0.00 O ATOM 979 CB ALA A 70 -12.606 0.611 18.745 1.00 0.00 C ATOM 0 H ALA A 70 -11.941 2.556 17.336 1.00 0.00 H new ATOM 0 HA ALA A 70 -12.086 2.137 20.204 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -12.683 -0.183 19.488 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -13.597 1.019 18.546 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -12.189 0.206 17.823 1.00 0.00 H new ATOM 985 N GLN A 71 -9.715 0.732 18.407 1.00 0.00 N ATOM 986 CA GLN A 71 -8.393 0.085 18.483 1.00 0.00 C ATOM 987 C GLN A 71 -7.473 0.744 17.460 1.00 0.00 C ATOM 988 O GLN A 71 -7.151 0.156 16.452 1.00 0.00 O ATOM 989 CB GLN A 71 -8.529 -1.417 18.165 1.00 0.00 C ATOM 990 CG GLN A 71 -9.993 -1.810 17.896 1.00 0.00 C ATOM 991 CD GLN A 71 -10.135 -2.107 16.414 1.00 0.00 C ATOM 992 OE1 GLN A 71 -10.037 -1.125 15.572 1.00 0.00 O flip ATOM 993 NE2 GLN A 71 -10.332 -3.240 16.017 1.00 0.00 N flip ATOM 0 H GLN A 71 -10.085 0.843 17.463 1.00 0.00 H new ATOM 0 HA GLN A 71 -7.980 0.197 19.486 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -7.920 -1.662 17.294 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -8.142 -2.002 18.999 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -10.268 -2.683 18.488 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.664 -1.003 18.189 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -10.408 -4.008 16.684 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -10.421 -3.422 15.017 1.00 0.00 H new ATOM 1002 N PRO A 72 -7.076 1.954 17.754 1.00 0.00 N ATOM 1003 CA PRO A 72 -6.192 2.727 16.874 1.00 0.00 C ATOM 1004 C PRO A 72 -4.783 2.192 17.030 1.00 0.00 C ATOM 1005 O PRO A 72 -3.913 2.843 17.574 1.00 0.00 O ATOM 1006 CB PRO A 72 -6.302 4.156 17.409 1.00 0.00 C ATOM 1007 CG PRO A 72 -6.796 4.037 18.869 1.00 0.00 C ATOM 1008 CD PRO A 72 -7.451 2.648 18.999 1.00 0.00 C ATOM 0 HA PRO A 72 -6.449 2.672 15.816 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -5.338 4.663 17.365 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -6.998 4.743 16.810 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -5.967 4.142 19.569 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -7.511 4.826 19.102 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -7.085 2.116 19.877 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -8.533 2.726 19.101 1.00 0.00 H new ATOM 1016 N THR A 73 -4.557 0.989 16.596 1.00 0.00 N ATOM 1017 CA THR A 73 -3.214 0.404 16.770 1.00 0.00 C ATOM 1018 C THR A 73 -2.905 -0.616 15.666 1.00 0.00 C ATOM 1019 O THR A 73 -3.781 -1.055 14.945 1.00 0.00 O ATOM 1020 CB THR A 73 -3.194 -0.264 18.134 1.00 0.00 C ATOM 1021 OG1 THR A 73 -3.674 0.649 19.113 1.00 0.00 O ATOM 1022 CG2 THR A 73 -1.778 -0.657 18.466 1.00 0.00 C ATOM 0 H THR A 73 -5.242 0.392 16.132 1.00 0.00 H new ATOM 0 HA THR A 73 -2.451 1.180 16.704 1.00 0.00 H new ATOM 0 HB THR A 73 -3.830 -1.149 18.122 1.00 0.00 H new ATOM 0 HG1 THR A 73 -2.934 1.209 19.428 1.00 0.00 H new ATOM 0 HG21 THR A 73 -1.754 -1.138 19.444 1.00 0.00 H new ATOM 0 HG22 THR A 73 -1.406 -1.350 17.712 1.00 0.00 H new ATOM 0 HG23 THR A 73 -1.148 0.232 18.483 1.00 0.00 H new ATOM 1030 N ILE A 74 -1.655 -0.996 15.531 1.00 0.00 N ATOM 1031 CA ILE A 74 -1.278 -1.985 14.475 1.00 0.00 C ATOM 1032 C ILE A 74 -1.682 -3.391 14.915 1.00 0.00 C ATOM 1033 O ILE A 74 -2.588 -3.986 14.363 1.00 0.00 O ATOM 1034 CB ILE A 74 0.232 -1.948 14.230 1.00 0.00 C ATOM 1035 CG1 ILE A 74 0.699 -0.495 14.144 1.00 0.00 C ATOM 1036 CG2 ILE A 74 0.545 -2.658 12.910 1.00 0.00 C ATOM 1037 CD1 ILE A 74 2.156 -0.397 14.589 1.00 0.00 C ATOM 0 H ILE A 74 -0.882 -0.663 16.107 1.00 0.00 H new ATOM 0 HA ILE A 74 -1.798 -1.726 13.553 1.00 0.00 H new ATOM 0 HB ILE A 74 0.748 -2.448 15.050 1.00 0.00 H new ATOM 0 HG12 ILE A 74 0.595 -0.129 13.123 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.073 0.137 14.774 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.620 -2.635 12.730 1.00 0.00 H new ATOM 0 HG22 ILE A 74 0.209 -3.693 12.965 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.030 -2.152 12.094 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.486 0.640 14.527 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.246 -0.746 15.618 1.00 0.00 H new ATOM 0 HD13 ILE A 74 2.777 -1.015 13.941 1.00 0.00 H new ATOM 1049 N LYS A 75 -1.022 -3.931 15.902 1.00 0.00 N ATOM 1050 CA LYS A 75 -1.379 -5.299 16.366 1.00 0.00 C ATOM 1051 C LYS A 75 -2.900 -5.396 16.496 1.00 0.00 C ATOM 1052 O LYS A 75 -3.516 -6.333 16.030 1.00 0.00 O ATOM 1053 CB LYS A 75 -0.732 -5.568 17.726 1.00 0.00 C ATOM 1054 CG LYS A 75 -0.488 -7.069 17.883 1.00 0.00 C ATOM 1055 CD LYS A 75 -1.672 -7.702 18.615 1.00 0.00 C ATOM 1056 CE LYS A 75 -1.200 -8.269 19.955 1.00 0.00 C ATOM 1057 NZ LYS A 75 -2.078 -9.407 20.350 1.00 0.00 N ATOM 0 H LYS A 75 -0.254 -3.486 16.405 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.020 -6.036 15.648 1.00 0.00 H new ATOM 0 HB2 LYS A 75 0.209 -5.025 17.807 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.378 -5.208 18.526 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -0.361 -7.532 16.905 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.433 -7.243 18.440 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -2.452 -6.958 18.777 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -2.108 -8.494 18.006 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -0.166 -8.604 19.876 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -1.226 -7.493 20.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -1.757 -9.793 21.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -3.059 -9.073 20.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -2.031 -10.150 19.624 1.00 0.00 H new ATOM 1071 N ALA A 76 -3.509 -4.427 17.125 1.00 0.00 N ATOM 1072 CA ALA A 76 -4.989 -4.454 17.283 1.00 0.00 C ATOM 1073 C ALA A 76 -5.642 -4.482 15.897 1.00 0.00 C ATOM 1074 O ALA A 76 -6.417 -5.364 15.584 1.00 0.00 O ATOM 1075 CB ALA A 76 -5.440 -3.205 18.050 1.00 0.00 C ATOM 0 H ALA A 76 -3.044 -3.618 17.536 1.00 0.00 H new ATOM 0 HA ALA A 76 -5.288 -5.342 17.840 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -6.524 -3.222 18.167 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -4.969 -3.192 19.033 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -5.149 -2.313 17.496 1.00 0.00 H new ATOM 1081 N LEU A 77 -5.326 -3.531 15.057 1.00 0.00 N ATOM 1082 CA LEU A 77 -5.923 -3.520 13.688 1.00 0.00 C ATOM 1083 C LEU A 77 -5.612 -4.848 13.003 1.00 0.00 C ATOM 1084 O LEU A 77 -6.495 -5.630 12.716 1.00 0.00 O ATOM 1085 CB LEU A 77 -5.303 -2.377 12.866 1.00 0.00 C ATOM 1086 CG LEU A 77 -6.076 -1.053 13.033 1.00 0.00 C ATOM 1087 CD1 LEU A 77 -6.894 -0.785 11.776 1.00 0.00 C ATOM 1088 CD2 LEU A 77 -7.023 -1.102 14.236 1.00 0.00 C ATOM 0 H LEU A 77 -4.683 -2.765 15.258 1.00 0.00 H new ATOM 0 HA LEU A 77 -7.001 -3.376 13.759 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.267 -2.232 13.172 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -5.288 -2.656 11.813 1.00 0.00 H new ATOM 0 HG LEU A 77 -5.349 -0.258 13.198 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -7.442 0.150 11.891 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -6.227 -0.712 10.917 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -7.599 -1.601 11.620 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -7.551 -0.152 14.323 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -7.745 -1.907 14.098 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -6.448 -1.282 15.144 1.00 0.00 H new ATOM 1100 N ALA A 78 -4.359 -5.107 12.738 1.00 0.00 N ATOM 1101 CA ALA A 78 -3.988 -6.383 12.072 1.00 0.00 C ATOM 1102 C ALA A 78 -4.777 -7.525 12.708 1.00 0.00 C ATOM 1103 O ALA A 78 -5.208 -8.436 12.045 1.00 0.00 O ATOM 1104 CB ALA A 78 -2.491 -6.633 12.251 1.00 0.00 C ATOM 0 H ALA A 78 -3.578 -4.488 12.955 1.00 0.00 H new ATOM 0 HA ALA A 78 -4.219 -6.325 11.008 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -2.217 -7.569 11.763 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -1.929 -5.813 11.804 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -2.257 -6.696 13.314 1.00 0.00 H new ATOM 1110 N GLN A 79 -4.980 -7.476 13.989 1.00 0.00 N ATOM 1111 CA GLN A 79 -5.753 -8.557 14.653 1.00 0.00 C ATOM 1112 C GLN A 79 -7.220 -8.443 14.222 1.00 0.00 C ATOM 1113 O GLN A 79 -7.861 -9.426 13.903 1.00 0.00 O ATOM 1114 CB GLN A 79 -5.606 -8.403 16.174 1.00 0.00 C ATOM 1115 CG GLN A 79 -6.896 -8.810 16.901 1.00 0.00 C ATOM 1116 CD GLN A 79 -7.156 -10.304 16.690 1.00 0.00 C ATOM 1117 OE1 GLN A 79 -6.255 -11.047 16.356 1.00 0.00 O ATOM 1118 NE2 GLN A 79 -8.359 -10.777 16.876 1.00 0.00 N ATOM 0 H GLN A 79 -4.645 -6.736 14.606 1.00 0.00 H new ATOM 0 HA GLN A 79 -5.381 -9.541 14.367 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -4.778 -9.018 16.526 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -5.360 -7.369 16.415 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -6.809 -8.593 17.966 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -7.737 -8.228 16.524 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -9.115 -10.152 17.156 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -8.543 -11.771 16.741 1.00 0.00 H new ATOM 1127 N TYR A 80 -7.753 -7.247 14.202 1.00 0.00 N ATOM 1128 CA TYR A 80 -9.173 -7.077 13.784 1.00 0.00 C ATOM 1129 C TYR A 80 -9.345 -7.592 12.353 1.00 0.00 C ATOM 1130 O TYR A 80 -10.374 -8.129 11.993 1.00 0.00 O ATOM 1131 CB TYR A 80 -9.568 -5.601 13.845 1.00 0.00 C ATOM 1132 CG TYR A 80 -11.063 -5.504 14.031 1.00 0.00 C ATOM 1133 CD1 TYR A 80 -11.614 -5.561 15.317 1.00 0.00 C ATOM 1134 CD2 TYR A 80 -11.901 -5.364 12.916 1.00 0.00 C ATOM 1135 CE1 TYR A 80 -13.000 -5.478 15.490 1.00 0.00 C ATOM 1136 CE2 TYR A 80 -13.287 -5.281 13.090 1.00 0.00 C ATOM 1137 CZ TYR A 80 -13.837 -5.338 14.377 1.00 0.00 C ATOM 1138 OH TYR A 80 -15.204 -5.257 14.548 1.00 0.00 O ATOM 0 H TYR A 80 -7.267 -6.387 14.456 1.00 0.00 H new ATOM 0 HA TYR A 80 -9.814 -7.643 14.460 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -9.053 -5.106 14.668 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -9.268 -5.092 12.929 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -10.969 -5.669 16.176 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -11.477 -5.320 11.924 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -13.424 -5.522 16.482 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -13.933 -5.173 12.231 1.00 0.00 H new ATOM 0 HH TYR A 80 -15.638 -5.161 13.674 1.00 0.00 H new ATOM 1148 N VAL A 81 -8.336 -7.442 11.541 1.00 0.00 N ATOM 1149 CA VAL A 81 -8.425 -7.935 10.131 1.00 0.00 C ATOM 1150 C VAL A 81 -8.002 -9.395 10.111 1.00 0.00 C ATOM 1151 O VAL A 81 -8.744 -10.284 9.745 1.00 0.00 O ATOM 1152 CB VAL A 81 -7.460 -7.151 9.204 1.00 0.00 C ATOM 1153 CG1 VAL A 81 -8.259 -6.196 8.328 1.00 0.00 C ATOM 1154 CG2 VAL A 81 -6.446 -6.352 10.031 1.00 0.00 C ATOM 0 H VAL A 81 -7.451 -6.999 11.790 1.00 0.00 H new ATOM 0 HA VAL A 81 -9.448 -7.801 9.778 1.00 0.00 H new ATOM 0 HB VAL A 81 -6.921 -7.864 8.581 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -7.580 -5.645 7.677 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -8.964 -6.763 7.721 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -8.805 -5.495 8.959 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -5.778 -5.809 9.362 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -6.974 -5.644 10.669 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -5.863 -7.034 10.650 1.00 0.00 H new ATOM 1164 N ALA A 82 -6.792 -9.624 10.509 1.00 0.00 N ATOM 1165 CA ALA A 82 -6.230 -10.990 10.544 1.00 0.00 C ATOM 1166 C ALA A 82 -7.134 -11.919 11.360 1.00 0.00 C ATOM 1167 O ALA A 82 -7.711 -12.852 10.838 1.00 0.00 O ATOM 1168 CB ALA A 82 -4.856 -10.893 11.197 1.00 0.00 C ATOM 0 H ALA A 82 -6.149 -8.897 10.822 1.00 0.00 H new ATOM 0 HA ALA A 82 -6.156 -11.400 9.537 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -4.404 -11.884 11.243 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -4.220 -10.231 10.610 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -4.960 -10.495 12.206 1.00 0.00 H new ATOM 1174 N THR A 83 -7.258 -11.677 12.636 1.00 0.00 N ATOM 1175 CA THR A 83 -8.120 -12.556 13.477 1.00 0.00 C ATOM 1176 C THR A 83 -9.240 -11.725 14.107 1.00 0.00 C ATOM 1177 O THR A 83 -9.696 -10.795 13.462 1.00 0.00 O ATOM 1178 CB THR A 83 -7.269 -13.197 14.577 1.00 0.00 C ATOM 1179 OG1 THR A 83 -5.902 -13.168 14.191 1.00 0.00 O ATOM 1180 CG2 THR A 83 -7.709 -14.646 14.789 1.00 0.00 C ATOM 0 H THR A 83 -6.802 -10.911 13.132 1.00 0.00 H new ATOM 0 HA THR A 83 -8.560 -13.338 12.858 1.00 0.00 H new ATOM 0 HB THR A 83 -7.399 -12.642 15.506 1.00 0.00 H new ATOM 0 HG1 THR A 83 -5.427 -12.495 14.721 1.00 0.00 H new ATOM 0 HG21 THR A 83 -7.102 -15.100 15.572 1.00 0.00 H new ATOM 0 HG22 THR A 83 -8.758 -14.668 15.084 1.00 0.00 H new ATOM 0 HG23 THR A 83 -7.581 -15.204 13.862 1.00 0.00 H new