USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 501 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= -13.4! C(o=-13!,f=-21!) USER MOD Single : A 17 GLN : amide:sc= -1.44 K(o=-1.4,f=-0.41) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 165:sc= -2.5! USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl -113:sc= -1.84 (180deg=-3.74!) USER MOD Single : A 43 GLN : amide:sc= -3! C(o=-3!,f=-2!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -6.36! C(o=-6.4!,f=-22!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 134:sc= 0.0627 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 149:sc= -0.0532 (180deg=-0.767) USER MOD Single : A 64 ASN : amide:sc= 0.533 K(o=0.53,f=0) USER MOD Single : A 69 MET CE :methyl 138:sc= -3.76! (180deg=-8.39!) USER MOD Single : A 72 GLN : amide:sc= -0.0368 X(o=-0.037,f=-0.47) USER MOD Single : A 75 TYR OH : rot 180:sc= -0.132 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -1.341 -9.343 -10.556 1.00 0.00 N ATOM 60 CA GLY A 7 -1.126 -7.919 -10.364 1.00 0.00 C ATOM 61 C GLY A 7 -0.330 -7.653 -9.084 1.00 0.00 C ATOM 62 O GLY A 7 0.046 -8.587 -8.377 1.00 0.00 O ATOM 0 HA2 GLY A 7 -0.591 -7.509 -11.221 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.086 -7.406 -10.313 1.00 0.00 H new ATOM 66 N PRO A 8 -0.091 -6.341 -8.819 1.00 0.00 N ATOM 67 CA PRO A 8 0.654 -5.940 -7.638 1.00 0.00 C ATOM 68 C PRO A 8 -0.204 -6.074 -6.378 1.00 0.00 C ATOM 69 O PRO A 8 0.303 -6.417 -5.311 1.00 0.00 O ATOM 70 CB PRO A 8 1.087 -4.509 -7.912 1.00 0.00 C ATOM 71 CG PRO A 8 0.182 -4.006 -9.025 1.00 0.00 C ATOM 72 CD PRO A 8 -0.520 -5.209 -9.634 1.00 0.00 C ATOM 0 HA PRO A 8 1.520 -6.575 -7.451 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.987 -3.893 -7.019 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.134 -4.468 -8.212 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.547 -3.297 -8.633 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.764 -3.480 -9.782 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.603 -5.090 -9.608 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.239 -5.344 -10.679 1.00 0.00 H new ATOM 80 N ILE A 9 -1.489 -5.795 -6.543 1.00 0.00 N ATOM 81 CA ILE A 9 -2.422 -5.880 -5.432 1.00 0.00 C ATOM 82 C ILE A 9 -2.480 -7.324 -4.930 1.00 0.00 C ATOM 83 O ILE A 9 -2.021 -7.621 -3.828 1.00 0.00 O ATOM 84 CB ILE A 9 -3.785 -5.313 -5.833 1.00 0.00 C ATOM 85 CG1 ILE A 9 -3.641 -3.918 -6.445 1.00 0.00 C ATOM 86 CG2 ILE A 9 -4.753 -5.322 -4.648 1.00 0.00 C ATOM 87 CD1 ILE A 9 -2.957 -2.960 -5.468 1.00 0.00 C ATOM 0 H ILE A 9 -1.906 -5.510 -7.429 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.080 -5.266 -4.599 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.210 -5.959 -6.601 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.062 -3.979 -7.366 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.624 -3.531 -6.712 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.714 -4.914 -4.960 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.890 -6.345 -4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.346 -4.713 -3.841 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.867 -1.975 -5.927 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.552 -2.883 -4.558 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.965 -3.338 -5.222 1.00 0.00 H new ATOM 99 N SER A 10 -3.048 -8.184 -5.762 1.00 0.00 N ATOM 100 CA SER A 10 -3.172 -9.590 -5.416 1.00 0.00 C ATOM 101 C SER A 10 -1.853 -10.104 -4.834 1.00 0.00 C ATOM 102 O SER A 10 -1.837 -10.709 -3.763 1.00 0.00 O ATOM 103 CB SER A 10 -3.575 -10.424 -6.634 1.00 0.00 C ATOM 104 OG SER A 10 -4.858 -11.021 -6.471 1.00 0.00 O ATOM 0 H SER A 10 -3.428 -7.934 -6.675 1.00 0.00 H new ATOM 0 HA SER A 10 -3.956 -9.689 -4.666 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.580 -9.791 -7.521 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.831 -11.203 -6.802 1.00 0.00 H new ATOM 0 HG SER A 10 -5.080 -11.543 -7.270 1.00 0.00 H new ATOM 110 N ARG A 11 -0.779 -9.845 -5.566 1.00 0.00 N ATOM 111 CA ARG A 11 0.541 -10.273 -5.135 1.00 0.00 C ATOM 112 C ARG A 11 0.780 -9.873 -3.678 1.00 0.00 C ATOM 113 O ARG A 11 1.211 -10.692 -2.869 1.00 0.00 O ATOM 114 CB ARG A 11 1.633 -9.658 -6.013 1.00 0.00 C ATOM 115 CG ARG A 11 2.982 -10.335 -5.764 1.00 0.00 C ATOM 116 CD ARG A 11 3.926 -10.127 -6.950 1.00 0.00 C ATOM 117 NE ARG A 11 5.326 -10.355 -6.528 1.00 0.00 N ATOM 118 CZ ARG A 11 5.917 -11.557 -6.501 1.00 0.00 C ATOM 119 NH1 ARG A 11 5.233 -12.648 -6.870 1.00 0.00 N ATOM 120 NH2 ARG A 11 7.192 -11.669 -6.104 1.00 0.00 N ATOM 0 H ARG A 11 -0.796 -9.344 -6.454 1.00 0.00 H new ATOM 0 HA ARG A 11 0.585 -11.358 -5.228 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.360 -9.759 -7.063 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.714 -8.591 -5.805 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.435 -9.930 -4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.832 -11.402 -5.596 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.665 -10.811 -7.758 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.815 -9.115 -7.341 1.00 0.00 H new ATOM 0 HE ARG A 11 5.876 -9.546 -6.239 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.262 -12.564 -7.172 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.683 -13.563 -6.849 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.713 -10.839 -5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.641 -12.585 -6.084 1.00 0.00 H new ATOM 134 N LEU A 12 0.490 -8.613 -3.389 1.00 0.00 N ATOM 135 CA LEU A 12 0.669 -8.094 -2.044 1.00 0.00 C ATOM 136 C LEU A 12 -0.261 -8.841 -1.086 1.00 0.00 C ATOM 137 O LEU A 12 0.140 -9.203 0.019 1.00 0.00 O ATOM 138 CB LEU A 12 0.479 -6.576 -2.025 1.00 0.00 C ATOM 139 CG LEU A 12 1.182 -5.825 -0.893 1.00 0.00 C ATOM 140 CD1 LEU A 12 0.486 -4.495 -0.601 1.00 0.00 C ATOM 141 CD2 LEU A 12 1.295 -6.700 0.357 1.00 0.00 C ATOM 0 H LEU A 12 0.132 -7.936 -4.063 1.00 0.00 H new ATOM 0 HA LEU A 12 1.689 -8.269 -1.701 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.832 -6.174 -2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.589 -6.364 -1.966 1.00 0.00 H new ATOM 0 HG LEU A 12 2.197 -5.592 -1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.006 -3.982 0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.502 -3.872 -1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.547 -4.682 -0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.799 -6.143 1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.298 -6.985 0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.869 -7.596 0.123 1.00 0.00 H new ATOM 153 N ALA A 13 -1.487 -9.051 -1.544 1.00 0.00 N ATOM 154 CA ALA A 13 -2.477 -9.749 -0.742 1.00 0.00 C ATOM 155 C ALA A 13 -2.012 -11.187 -0.503 1.00 0.00 C ATOM 156 O ALA A 13 -2.163 -11.718 0.596 1.00 0.00 O ATOM 157 CB ALA A 13 -3.837 -9.684 -1.440 1.00 0.00 C ATOM 0 H ALA A 13 -1.817 -8.750 -2.461 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.587 -9.272 0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.580 -10.208 -0.839 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.135 -8.642 -1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.766 -10.156 -2.420 1.00 0.00 H new ATOM 163 N GLN A 14 -1.456 -11.777 -1.551 1.00 0.00 N ATOM 164 CA GLN A 14 -0.968 -13.143 -1.470 1.00 0.00 C ATOM 165 C GLN A 14 0.155 -13.245 -0.435 1.00 0.00 C ATOM 166 O GLN A 14 0.329 -14.286 0.196 1.00 0.00 O ATOM 167 CB GLN A 14 -0.500 -13.641 -2.838 1.00 0.00 C ATOM 168 CG GLN A 14 -1.689 -14.045 -3.712 1.00 0.00 C ATOM 169 CD GLN A 14 -1.324 -15.212 -4.631 1.00 0.00 C ATOM 170 OE1 GLN A 14 -1.435 -16.374 -4.276 1.00 0.00 O ATOM 171 NE2 GLN A 14 -0.883 -14.839 -5.829 1.00 0.00 N ATOM 0 H GLN A 14 -1.333 -11.334 -2.461 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.790 -13.783 -1.150 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.073 -12.859 -3.337 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.167 -14.493 -2.710 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.531 -14.326 -3.079 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.011 -13.193 -4.311 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.815 -13.848 -6.062 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.613 -15.544 -6.515 1.00 0.00 H new ATOM 180 N ILE A 15 0.887 -12.150 -0.295 1.00 0.00 N ATOM 181 CA ILE A 15 1.989 -12.103 0.652 1.00 0.00 C ATOM 182 C ILE A 15 1.431 -11.958 2.069 1.00 0.00 C ATOM 183 O ILE A 15 1.952 -12.558 3.009 1.00 0.00 O ATOM 184 CB ILE A 15 2.980 -11.003 0.266 1.00 0.00 C ATOM 185 CG1 ILE A 15 3.555 -11.248 -1.131 1.00 0.00 C ATOM 186 CG2 ILE A 15 4.079 -10.861 1.321 1.00 0.00 C ATOM 187 CD1 ILE A 15 4.021 -9.939 -1.769 1.00 0.00 C ATOM 0 H ILE A 15 0.739 -11.289 -0.821 1.00 0.00 H new ATOM 0 HA ILE A 15 2.555 -13.034 0.625 1.00 0.00 H new ATOM 0 HB ILE A 15 2.442 -10.056 0.231 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.392 -11.944 -1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.799 -11.716 -1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.770 -10.073 1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.631 -10.606 2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.620 -11.803 1.412 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.425 -10.141 -2.761 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.177 -9.255 -1.854 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.794 -9.486 -1.148 1.00 0.00 H new ATOM 199 N GLN A 16 0.380 -11.159 2.179 1.00 0.00 N ATOM 200 CA GLN A 16 -0.254 -10.928 3.466 1.00 0.00 C ATOM 201 C GLN A 16 -0.907 -12.215 3.974 1.00 0.00 C ATOM 202 O GLN A 16 -0.914 -12.479 5.176 1.00 0.00 O ATOM 203 CB GLN A 16 -1.275 -9.793 3.379 1.00 0.00 C ATOM 204 CG GLN A 16 -0.580 -8.444 3.179 1.00 0.00 C ATOM 205 CD GLN A 16 -0.354 -7.740 4.518 1.00 0.00 C ATOM 206 OE1 GLN A 16 -1.040 -6.796 4.875 1.00 0.00 O ATOM 207 NE2 GLN A 16 0.642 -8.249 5.236 1.00 0.00 N ATOM 0 H GLN A 16 -0.049 -10.663 1.398 1.00 0.00 H new ATOM 0 HA GLN A 16 0.514 -10.627 4.178 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.961 -9.979 2.553 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.873 -9.766 4.290 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.376 -8.594 2.677 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.185 -7.812 2.529 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.176 -9.040 4.878 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.872 -7.848 6.145 1.00 0.00 H new ATOM 216 N GLN A 17 -1.440 -12.982 3.034 1.00 0.00 N ATOM 217 CA GLN A 17 -2.094 -14.234 3.372 1.00 0.00 C ATOM 218 C GLN A 17 -1.058 -15.349 3.527 1.00 0.00 C ATOM 219 O GLN A 17 -1.180 -16.197 4.410 1.00 0.00 O ATOM 220 CB GLN A 17 -3.145 -14.604 2.323 1.00 0.00 C ATOM 221 CG GLN A 17 -2.541 -15.486 1.229 1.00 0.00 C ATOM 222 CD GLN A 17 -3.513 -15.651 0.059 1.00 0.00 C ATOM 223 OE1 GLN A 17 -3.849 -16.749 -0.353 1.00 0.00 O ATOM 224 NE2 GLN A 17 -3.944 -14.502 -0.453 1.00 0.00 N ATOM 0 H GLN A 17 -1.432 -12.760 2.038 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.608 -14.107 4.325 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.973 -15.127 2.801 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.555 -13.697 1.879 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.610 -15.044 0.874 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.293 -16.464 1.641 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.623 -13.617 -0.061 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.595 -14.506 -1.238 1.00 0.00 H new ATOM 233 N ALA A 18 -0.062 -15.313 2.654 1.00 0.00 N ATOM 234 CA ALA A 18 0.995 -16.310 2.683 1.00 0.00 C ATOM 235 C ALA A 18 1.868 -16.086 3.919 1.00 0.00 C ATOM 236 O ALA A 18 2.481 -17.023 4.428 1.00 0.00 O ATOM 237 CB ALA A 18 1.798 -16.241 1.382 1.00 0.00 C ATOM 0 H ALA A 18 0.035 -14.609 1.922 1.00 0.00 H new ATOM 0 HA ALA A 18 0.574 -17.313 2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.591 -16.989 1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.138 -16.436 0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.238 -15.249 1.278 1.00 0.00 H new ATOM 243 N ARG A 19 1.896 -14.839 4.367 1.00 0.00 N ATOM 244 CA ARG A 19 2.684 -14.480 5.534 1.00 0.00 C ATOM 245 C ARG A 19 1.932 -14.848 6.815 1.00 0.00 C ATOM 246 O ARG A 19 2.532 -14.942 7.885 1.00 0.00 O ATOM 247 CB ARG A 19 2.998 -12.983 5.547 1.00 0.00 C ATOM 248 CG ARG A 19 4.213 -12.670 4.670 1.00 0.00 C ATOM 249 CD ARG A 19 4.557 -11.180 4.722 1.00 0.00 C ATOM 250 NE ARG A 19 5.991 -10.981 4.415 1.00 0.00 N ATOM 251 CZ ARG A 19 6.663 -9.849 4.666 1.00 0.00 C ATOM 252 NH1 ARG A 19 6.035 -8.808 5.229 1.00 0.00 N ATOM 253 NH2 ARG A 19 7.963 -9.759 4.353 1.00 0.00 N ATOM 0 H ARG A 19 1.385 -14.065 3.943 1.00 0.00 H new ATOM 0 HA ARG A 19 3.621 -15.035 5.486 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.133 -12.423 5.190 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.189 -12.657 6.569 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.069 -13.256 5.005 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.008 -12.964 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.944 -10.632 4.007 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.329 -10.780 5.710 1.00 0.00 H new ATOM 0 HE ARG A 19 6.500 -11.754 3.986 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.045 -8.877 5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.546 -7.946 5.420 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.440 -10.552 3.924 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.475 -8.898 4.544 1.00 0.00 H new ATOM 267 N LYS A 20 0.631 -15.046 6.663 1.00 0.00 N ATOM 268 CA LYS A 20 -0.208 -15.401 7.795 1.00 0.00 C ATOM 269 C LYS A 20 -0.325 -14.199 8.735 1.00 0.00 C ATOM 270 O LYS A 20 -0.685 -14.351 9.901 1.00 0.00 O ATOM 271 CB LYS A 20 0.318 -16.665 8.477 1.00 0.00 C ATOM 272 CG LYS A 20 0.199 -17.878 7.551 1.00 0.00 C ATOM 273 CD LYS A 20 -0.365 -19.087 8.300 1.00 0.00 C ATOM 274 CE LYS A 20 -0.645 -20.245 7.340 1.00 0.00 C ATOM 275 NZ LYS A 20 -2.075 -20.624 7.389 1.00 0.00 N ATOM 0 H LYS A 20 0.137 -14.967 5.774 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.216 -15.644 7.460 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.360 -16.522 8.762 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.242 -16.847 9.395 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.447 -17.634 6.708 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.178 -18.124 7.141 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.342 -19.407 9.065 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.284 -18.805 8.813 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.374 -19.957 6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.026 -21.102 7.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.248 -21.411 6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.323 -20.919 8.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.660 -19.809 7.115 1.00 0.00 H new ATOM 289 N GLU A 21 -0.015 -13.031 8.191 1.00 0.00 N ATOM 290 CA GLU A 21 -0.081 -11.804 8.967 1.00 0.00 C ATOM 291 C GLU A 21 -1.504 -11.243 8.953 1.00 0.00 C ATOM 292 O GLU A 21 -2.262 -11.439 9.902 1.00 0.00 O ATOM 293 CB GLU A 21 0.920 -10.772 8.445 1.00 0.00 C ATOM 294 CG GLU A 21 2.359 -11.253 8.646 1.00 0.00 C ATOM 295 CD GLU A 21 2.790 -11.097 10.106 1.00 0.00 C ATOM 296 OE1 GLU A 21 3.054 -9.941 10.499 1.00 0.00 O ATOM 297 OE2 GLU A 21 2.846 -12.139 10.795 1.00 0.00 O ATOM 0 H GLU A 21 0.282 -12.908 7.223 1.00 0.00 H new ATOM 0 HA GLU A 21 0.188 -12.034 9.998 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.739 -10.588 7.386 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.774 -9.824 8.963 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.442 -12.298 8.348 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.030 -10.684 8.002 1.00 0.00 H new ATOM 304 N LYS A 22 -1.825 -10.557 7.866 1.00 0.00 N ATOM 305 CA LYS A 22 -3.144 -9.967 7.716 1.00 0.00 C ATOM 306 C LYS A 22 -3.199 -9.176 6.407 1.00 0.00 C ATOM 307 O LYS A 22 -2.294 -8.398 6.109 1.00 0.00 O ATOM 308 CB LYS A 22 -3.503 -9.137 8.950 1.00 0.00 C ATOM 309 CG LYS A 22 -4.949 -9.393 9.381 1.00 0.00 C ATOM 310 CD LYS A 22 -5.003 -10.307 10.607 1.00 0.00 C ATOM 311 CE LYS A 22 -6.138 -9.898 11.546 1.00 0.00 C ATOM 312 NZ LYS A 22 -6.109 -10.713 12.781 1.00 0.00 N ATOM 0 H LYS A 22 -1.194 -10.397 7.081 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.904 -10.746 7.651 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.827 -9.384 9.768 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.367 -8.078 8.733 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.438 -8.445 9.608 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.502 -9.848 8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.144 -11.340 10.289 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.053 -10.264 11.139 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.046 -8.842 11.798 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.097 -10.023 11.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.887 -10.422 13.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.219 -11.718 12.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.201 -10.573 13.268 1.00 0.00 H new ATOM 326 N GLU A 23 -4.269 -9.404 5.659 1.00 0.00 N ATOM 327 CA GLU A 23 -4.453 -8.723 4.389 1.00 0.00 C ATOM 328 C GLU A 23 -3.995 -7.267 4.496 1.00 0.00 C ATOM 329 O GLU A 23 -3.943 -6.708 5.591 1.00 0.00 O ATOM 330 CB GLU A 23 -5.909 -8.808 3.928 1.00 0.00 C ATOM 331 CG GLU A 23 -6.102 -9.950 2.928 1.00 0.00 C ATOM 332 CD GLU A 23 -7.535 -9.973 2.392 1.00 0.00 C ATOM 333 OE1 GLU A 23 -7.769 -9.296 1.368 1.00 0.00 O ATOM 334 OE2 GLU A 23 -8.364 -10.667 3.019 1.00 0.00 O ATOM 0 H GLU A 23 -5.017 -10.051 5.908 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.839 -9.222 3.639 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.559 -8.961 4.790 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.205 -7.864 3.469 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.402 -9.836 2.100 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.874 -10.901 3.409 1.00 0.00 H new ATOM 341 N PRO A 24 -3.668 -6.679 3.315 1.00 0.00 N ATOM 342 CA PRO A 24 -3.217 -5.298 3.265 1.00 0.00 C ATOM 343 C PRO A 24 -4.386 -4.332 3.461 1.00 0.00 C ATOM 344 O PRO A 24 -5.508 -4.616 3.044 1.00 0.00 O ATOM 345 CB PRO A 24 -2.547 -5.152 1.909 1.00 0.00 C ATOM 346 CG PRO A 24 -3.053 -6.311 1.066 1.00 0.00 C ATOM 347 CD PRO A 24 -3.718 -7.310 1.999 1.00 0.00 C ATOM 0 HA PRO A 24 -2.520 -5.054 4.067 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.799 -4.196 1.450 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.462 -5.183 2.004 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.762 -5.958 0.317 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.229 -6.780 0.528 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.745 -7.512 1.696 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.192 -8.264 1.997 1.00 0.00 H new ATOM 355 N ASP A 25 -4.084 -3.209 4.097 1.00 0.00 N ATOM 356 CA ASP A 25 -5.097 -2.199 4.354 1.00 0.00 C ATOM 357 C ASP A 25 -4.844 -0.990 3.452 1.00 0.00 C ATOM 358 O ASP A 25 -3.920 -0.214 3.691 1.00 0.00 O ATOM 359 CB ASP A 25 -5.044 -1.724 5.807 1.00 0.00 C ATOM 360 CG ASP A 25 -6.408 -1.487 6.460 1.00 0.00 C ATOM 361 OD1 ASP A 25 -7.132 -0.602 5.955 1.00 0.00 O ATOM 362 OD2 ASP A 25 -6.695 -2.197 7.448 1.00 0.00 O ATOM 0 H ASP A 25 -3.153 -2.976 4.442 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.073 -2.641 4.154 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.500 -2.463 6.395 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.471 -0.797 5.850 1.00 0.00 H new ATOM 367 N TYR A 26 -5.683 -0.866 2.433 1.00 0.00 N ATOM 368 CA TYR A 26 -5.562 0.236 1.494 1.00 0.00 C ATOM 369 C TYR A 26 -6.354 1.454 1.973 1.00 0.00 C ATOM 370 O TYR A 26 -7.523 1.335 2.337 1.00 0.00 O ATOM 371 CB TYR A 26 -6.164 -0.263 0.179 1.00 0.00 C ATOM 372 CG TYR A 26 -5.317 -1.321 -0.531 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.330 -0.936 -1.415 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.541 -2.661 -0.287 1.00 0.00 C ATOM 375 CE1 TYR A 26 -3.534 -1.932 -2.083 1.00 0.00 C ATOM 376 CE2 TYR A 26 -4.744 -3.658 -0.955 1.00 0.00 C ATOM 377 CZ TYR A 26 -3.780 -3.244 -1.820 1.00 0.00 C ATOM 378 OH TYR A 26 -3.027 -4.184 -2.451 1.00 0.00 O ATOM 0 H TYR A 26 -6.449 -1.511 2.238 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.520 0.538 1.389 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.152 -0.677 0.378 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.303 0.586 -0.490 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.155 0.112 -1.606 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.314 -2.962 0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.759 -1.644 -2.778 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.908 -4.710 -0.773 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.139 -5.048 -2.002 1.00 0.00 H new ATOM 388 N ILE A 27 -5.685 2.598 1.959 1.00 0.00 N ATOM 389 CA ILE A 27 -6.312 3.837 2.388 1.00 0.00 C ATOM 390 C ILE A 27 -6.119 4.902 1.307 1.00 0.00 C ATOM 391 O ILE A 27 -5.002 5.123 0.841 1.00 0.00 O ATOM 392 CB ILE A 27 -5.787 4.254 3.763 1.00 0.00 C ATOM 393 CG1 ILE A 27 -5.621 3.040 4.679 1.00 0.00 C ATOM 394 CG2 ILE A 27 -6.682 5.326 4.389 1.00 0.00 C ATOM 395 CD1 ILE A 27 -4.156 2.602 4.749 1.00 0.00 C ATOM 0 H ILE A 27 -4.715 2.693 1.657 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.386 3.698 2.511 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.799 4.695 3.632 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.980 3.283 5.679 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -6.233 2.216 4.312 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.287 5.605 5.366 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.705 6.204 3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.692 4.934 4.505 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.066 1.737 5.407 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.807 2.337 3.751 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.550 3.420 5.139 1.00 0.00 H new ATOM 407 N LEU A 28 -7.224 5.533 0.939 1.00 0.00 N ATOM 408 CA LEU A 28 -7.191 6.569 -0.079 1.00 0.00 C ATOM 409 C LEU A 28 -6.662 7.866 0.537 1.00 0.00 C ATOM 410 O LEU A 28 -7.299 8.444 1.416 1.00 0.00 O ATOM 411 CB LEU A 28 -8.563 6.716 -0.739 1.00 0.00 C ATOM 412 CG LEU A 28 -8.609 7.572 -2.007 1.00 0.00 C ATOM 413 CD1 LEU A 28 -8.396 9.051 -1.678 1.00 0.00 C ATOM 414 CD2 LEU A 28 -7.608 7.065 -3.047 1.00 0.00 C ATOM 0 H LEU A 28 -8.148 5.347 1.328 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.506 6.294 -0.881 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.936 5.721 -0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.251 7.144 -0.010 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.603 7.480 -2.446 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.433 9.637 -2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.179 9.389 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.424 9.182 -1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.661 7.690 -3.938 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.600 7.107 -2.633 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.848 6.035 -3.312 1.00 0.00 H new ATOM 426 N LEU A 29 -5.503 8.285 0.052 1.00 0.00 N ATOM 427 CA LEU A 29 -4.881 9.503 0.544 1.00 0.00 C ATOM 428 C LEU A 29 -5.666 10.713 0.032 1.00 0.00 C ATOM 429 O LEU A 29 -6.236 11.466 0.821 1.00 0.00 O ATOM 430 CB LEU A 29 -3.396 9.533 0.176 1.00 0.00 C ATOM 431 CG LEU A 29 -2.501 8.542 0.923 1.00 0.00 C ATOM 432 CD1 LEU A 29 -1.026 8.928 0.790 1.00 0.00 C ATOM 433 CD2 LEU A 29 -2.929 8.412 2.387 1.00 0.00 C ATOM 0 H LEU A 29 -4.978 7.803 -0.677 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.916 9.536 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.303 9.342 -0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.018 10.540 0.354 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.620 7.561 0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.411 8.208 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.744 8.929 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.871 9.923 1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.277 7.702 2.895 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.857 9.384 2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.959 8.057 2.435 1.00 0.00 H new ATOM 445 N SER A 30 -5.670 10.862 -1.284 1.00 0.00 N ATOM 446 CA SER A 30 -6.375 11.968 -1.910 1.00 0.00 C ATOM 447 C SER A 30 -6.440 11.757 -3.424 1.00 0.00 C ATOM 448 O SER A 30 -6.012 10.721 -3.929 1.00 0.00 O ATOM 449 CB SER A 30 -5.701 13.303 -1.588 1.00 0.00 C ATOM 450 OG SER A 30 -4.404 13.401 -2.172 1.00 0.00 O ATOM 0 H SER A 30 -5.196 10.235 -1.935 1.00 0.00 H new ATOM 0 HA SER A 30 -7.389 11.998 -1.510 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.324 14.121 -1.950 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.621 13.418 -0.507 1.00 0.00 H new ATOM 0 HG SER A 30 -4.008 14.268 -1.945 1.00 0.00 H new ATOM 456 N GLU A 31 -6.980 12.757 -4.106 1.00 0.00 N ATOM 457 CA GLU A 31 -7.107 12.694 -5.552 1.00 0.00 C ATOM 458 C GLU A 31 -6.987 14.094 -6.156 1.00 0.00 C ATOM 459 O GLU A 31 -7.897 14.911 -6.025 1.00 0.00 O ATOM 460 CB GLU A 31 -8.425 12.032 -5.958 1.00 0.00 C ATOM 461 CG GLU A 31 -8.662 10.748 -5.162 1.00 0.00 C ATOM 462 CD GLU A 31 -10.034 10.149 -5.482 1.00 0.00 C ATOM 463 OE1 GLU A 31 -10.659 10.647 -6.442 1.00 0.00 O ATOM 464 OE2 GLU A 31 -10.425 9.208 -4.758 1.00 0.00 O ATOM 0 H GLU A 31 -7.334 13.615 -3.684 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.295 12.080 -5.943 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.250 12.725 -5.792 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.409 11.805 -7.024 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.882 10.023 -5.394 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.594 10.960 -4.095 1.00 0.00 H new ATOM 605 N GLU A 39 -4.412 12.676 -10.726 1.00 0.00 N ATOM 606 CA GLU A 39 -3.534 11.772 -10.002 1.00 0.00 C ATOM 607 C GLU A 39 -4.152 11.400 -8.653 1.00 0.00 C ATOM 608 O GLU A 39 -4.444 12.273 -7.837 1.00 0.00 O ATOM 609 CB GLU A 39 -2.145 12.387 -9.818 1.00 0.00 C ATOM 610 CG GLU A 39 -1.121 11.320 -9.426 1.00 0.00 C ATOM 611 CD GLU A 39 -0.021 11.202 -10.482 1.00 0.00 C ATOM 612 OE1 GLU A 39 -0.379 11.209 -11.679 1.00 0.00 O ATOM 613 OE2 GLU A 39 1.155 11.107 -10.068 1.00 0.00 O ATOM 0 HA GLU A 39 -3.417 10.861 -10.590 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.833 12.873 -10.742 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.184 13.159 -9.049 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.679 11.572 -8.462 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.620 10.358 -9.307 1.00 0.00 H new ATOM 620 N PHE A 40 -4.333 10.101 -8.459 1.00 0.00 N ATOM 621 CA PHE A 40 -4.911 9.602 -7.223 1.00 0.00 C ATOM 622 C PHE A 40 -3.828 9.045 -6.297 1.00 0.00 C ATOM 623 O PHE A 40 -2.965 8.285 -6.733 1.00 0.00 O ATOM 624 CB PHE A 40 -5.872 8.473 -7.602 1.00 0.00 C ATOM 625 CG PHE A 40 -7.208 8.957 -8.168 1.00 0.00 C ATOM 626 CD1 PHE A 40 -7.231 9.768 -9.259 1.00 0.00 C ATOM 627 CD2 PHE A 40 -8.374 8.576 -7.580 1.00 0.00 C ATOM 628 CE1 PHE A 40 -8.471 10.217 -9.785 1.00 0.00 C ATOM 629 CE2 PHE A 40 -9.614 9.025 -8.105 1.00 0.00 C ATOM 630 CZ PHE A 40 -9.637 9.836 -9.196 1.00 0.00 C ATOM 0 H PHE A 40 -4.089 9.379 -9.138 1.00 0.00 H new ATOM 0 HA PHE A 40 -5.420 10.410 -6.698 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.389 7.830 -8.338 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -6.063 7.861 -6.720 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.305 10.071 -9.726 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -8.356 7.932 -6.713 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -8.489 10.861 -10.652 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -10.539 8.722 -7.638 1.00 0.00 H new ATOM 0 HZ PHE A 40 -10.581 10.178 -9.595 1.00 0.00 H new ATOM 640 N VAL A 41 -3.908 9.446 -5.037 1.00 0.00 N ATOM 641 CA VAL A 41 -2.945 8.996 -4.046 1.00 0.00 C ATOM 642 C VAL A 41 -3.545 7.836 -3.248 1.00 0.00 C ATOM 643 O VAL A 41 -4.570 7.997 -2.587 1.00 0.00 O ATOM 644 CB VAL A 41 -2.515 10.170 -3.164 1.00 0.00 C ATOM 645 CG1 VAL A 41 -1.362 9.769 -2.241 1.00 0.00 C ATOM 646 CG2 VAL A 41 -2.141 11.386 -4.013 1.00 0.00 C ATOM 0 H VAL A 41 -4.625 10.078 -4.679 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.043 8.624 -4.531 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.364 10.447 -2.539 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.076 10.621 -1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.679 8.947 -1.599 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.509 9.452 -2.841 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.839 12.206 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.316 11.127 -4.676 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.001 11.693 -4.608 1.00 0.00 H new ATOM 656 N MET A 42 -2.880 6.693 -3.335 1.00 0.00 N ATOM 657 CA MET A 42 -3.335 5.508 -2.630 1.00 0.00 C ATOM 658 C MET A 42 -2.306 5.060 -1.590 1.00 0.00 C ATOM 659 O MET A 42 -1.102 5.177 -1.813 1.00 0.00 O ATOM 660 CB MET A 42 -3.573 4.377 -3.632 1.00 0.00 C ATOM 661 CG MET A 42 -5.007 3.851 -3.536 1.00 0.00 C ATOM 662 SD MET A 42 -5.145 2.701 -2.178 1.00 0.00 S ATOM 663 CE MET A 42 -6.900 2.378 -2.223 1.00 0.00 C ATOM 0 H MET A 42 -2.030 6.563 -3.883 1.00 0.00 H new ATOM 0 HA MET A 42 -4.264 5.750 -2.114 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.381 4.736 -4.643 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.871 3.565 -3.443 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.699 4.681 -3.392 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.287 3.361 -4.469 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.368 2.783 -1.325 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.335 2.851 -3.103 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.071 1.302 -2.268 1.00 0.00 H new ATOM 673 N GLN A 43 -2.817 4.557 -0.476 1.00 0.00 N ATOM 674 CA GLN A 43 -1.958 4.092 0.599 1.00 0.00 C ATOM 675 C GLN A 43 -2.209 2.608 0.875 1.00 0.00 C ATOM 676 O GLN A 43 -3.319 2.116 0.679 1.00 0.00 O ATOM 677 CB GLN A 43 -2.162 4.927 1.865 1.00 0.00 C ATOM 678 CG GLN A 43 -0.897 4.935 2.726 1.00 0.00 C ATOM 679 CD GLN A 43 -1.045 5.894 3.909 1.00 0.00 C ATOM 680 OE1 GLN A 43 -0.239 6.785 4.123 1.00 0.00 O ATOM 681 NE2 GLN A 43 -2.117 5.663 4.661 1.00 0.00 N ATOM 0 H GLN A 43 -3.816 4.461 -0.295 1.00 0.00 H new ATOM 0 HA GLN A 43 -0.921 4.213 0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.427 5.949 1.592 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.995 4.524 2.440 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.696 3.928 3.092 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.041 5.230 2.119 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.751 4.900 4.425 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.305 6.249 5.474 1.00 0.00 H new ATOM 690 N VAL A 44 -1.159 1.936 1.325 1.00 0.00 N ATOM 691 CA VAL A 44 -1.252 0.519 1.629 1.00 0.00 C ATOM 692 C VAL A 44 -0.541 0.238 2.955 1.00 0.00 C ATOM 693 O VAL A 44 0.609 0.634 3.142 1.00 0.00 O ATOM 694 CB VAL A 44 -0.695 -0.304 0.466 1.00 0.00 C ATOM 695 CG1 VAL A 44 0.768 0.052 0.194 1.00 0.00 C ATOM 696 CG2 VAL A 44 -0.854 -1.803 0.729 1.00 0.00 C ATOM 0 H VAL A 44 -0.240 2.347 1.486 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.294 0.222 1.750 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.272 -0.057 -0.425 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.140 -0.547 -0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.844 1.110 -0.058 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.364 -0.153 1.084 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.450 -2.365 -0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.315 -2.072 1.637 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.911 -2.041 0.851 1.00 0.00 H new ATOM 706 N LYS A 45 -1.254 -0.442 3.840 1.00 0.00 N ATOM 707 CA LYS A 45 -0.705 -0.779 5.143 1.00 0.00 C ATOM 708 C LYS A 45 -0.587 -2.300 5.263 1.00 0.00 C ATOM 709 O LYS A 45 -1.591 -3.009 5.225 1.00 0.00 O ATOM 710 CB LYS A 45 -1.535 -0.137 6.257 1.00 0.00 C ATOM 711 CG LYS A 45 -0.639 0.347 7.398 1.00 0.00 C ATOM 712 CD LYS A 45 -1.460 0.628 8.658 1.00 0.00 C ATOM 713 CE LYS A 45 -1.310 2.087 9.096 1.00 0.00 C ATOM 714 NZ LYS A 45 -0.390 2.190 10.251 1.00 0.00 N ATOM 0 H LYS A 45 -2.207 -0.769 3.681 1.00 0.00 H new ATOM 0 HA LYS A 45 0.300 -0.371 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.103 0.702 5.855 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.258 -0.858 6.638 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.119 -0.406 7.614 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.113 1.252 7.093 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.511 0.408 8.469 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.136 -0.032 9.462 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.931 2.684 8.267 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.285 2.495 9.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.300 3.186 10.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.768 1.636 11.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.545 1.820 9.984 1.00 0.00 H new ATOM 728 N VAL A 46 0.649 -2.756 5.405 1.00 0.00 N ATOM 729 CA VAL A 46 0.912 -4.179 5.531 1.00 0.00 C ATOM 730 C VAL A 46 1.729 -4.432 6.799 1.00 0.00 C ATOM 731 O VAL A 46 2.904 -4.072 6.867 1.00 0.00 O ATOM 732 CB VAL A 46 1.595 -4.699 4.265 1.00 0.00 C ATOM 733 CG1 VAL A 46 2.298 -6.032 4.529 1.00 0.00 C ATOM 734 CG2 VAL A 46 0.595 -4.826 3.114 1.00 0.00 C ATOM 0 H VAL A 46 1.479 -2.165 5.436 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.022 -4.733 5.631 1.00 0.00 H new ATOM 0 HB VAL A 46 2.353 -3.972 3.972 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.775 -6.379 3.613 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.053 -5.898 5.303 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.567 -6.770 4.859 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.107 -5.198 2.226 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.196 -5.521 3.394 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.161 -3.849 2.900 1.00 0.00 H new ATOM 744 N GLY A 47 1.077 -5.050 7.772 1.00 0.00 N ATOM 745 CA GLY A 47 1.729 -5.356 9.034 1.00 0.00 C ATOM 746 C GLY A 47 2.265 -4.085 9.696 1.00 0.00 C ATOM 747 O GLY A 47 1.491 -3.244 10.151 1.00 0.00 O ATOM 0 H GLY A 47 0.103 -5.347 7.712 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.023 -5.848 9.702 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.548 -6.055 8.864 1.00 0.00 H new ATOM 751 N ASN A 48 3.586 -3.985 9.729 1.00 0.00 N ATOM 752 CA ASN A 48 4.234 -2.831 10.327 1.00 0.00 C ATOM 753 C ASN A 48 4.903 -2.001 9.230 1.00 0.00 C ATOM 754 O ASN A 48 5.869 -1.285 9.490 1.00 0.00 O ATOM 755 CB ASN A 48 5.316 -3.261 11.321 1.00 0.00 C ATOM 756 CG ASN A 48 5.068 -2.647 12.700 1.00 0.00 C ATOM 757 OD1 ASN A 48 4.744 -3.326 13.661 1.00 0.00 O ATOM 758 ND2 ASN A 48 5.239 -1.329 12.745 1.00 0.00 N ATOM 0 H ASN A 48 4.225 -4.685 9.351 1.00 0.00 H new ATOM 0 HA ASN A 48 3.474 -2.250 10.849 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.331 -4.348 11.400 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.295 -2.955 10.953 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.098 -0.826 13.621 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.511 -0.821 11.903 1.00 0.00 H new ATOM 765 N GLU A 49 4.363 -2.124 8.027 1.00 0.00 N ATOM 766 CA GLU A 49 4.895 -1.394 6.889 1.00 0.00 C ATOM 767 C GLU A 49 3.768 -0.674 6.146 1.00 0.00 C ATOM 768 O GLU A 49 2.604 -1.060 6.250 1.00 0.00 O ATOM 769 CB GLU A 49 5.662 -2.327 5.949 1.00 0.00 C ATOM 770 CG GLU A 49 7.113 -2.492 6.406 1.00 0.00 C ATOM 771 CD GLU A 49 7.235 -3.602 7.452 1.00 0.00 C ATOM 772 OE1 GLU A 49 6.637 -4.674 7.216 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.924 -3.353 8.465 1.00 0.00 O ATOM 0 H GLU A 49 3.562 -2.719 7.815 1.00 0.00 H new ATOM 0 HA GLU A 49 5.597 -0.646 7.258 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.173 -3.301 5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.639 -1.927 4.935 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.744 -2.725 5.548 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.476 -1.553 6.823 1.00 0.00 H new ATOM 780 N VAL A 50 4.152 0.360 5.412 1.00 0.00 N ATOM 781 CA VAL A 50 3.188 1.138 4.652 1.00 0.00 C ATOM 782 C VAL A 50 3.800 1.524 3.304 1.00 0.00 C ATOM 783 O VAL A 50 5.020 1.621 3.177 1.00 0.00 O ATOM 784 CB VAL A 50 2.732 2.349 5.470 1.00 0.00 C ATOM 785 CG1 VAL A 50 3.474 3.614 5.036 1.00 0.00 C ATOM 786 CG2 VAL A 50 1.217 2.539 5.368 1.00 0.00 C ATOM 0 H VAL A 50 5.118 0.677 5.327 1.00 0.00 H new ATOM 0 HA VAL A 50 2.296 0.546 4.447 1.00 0.00 H new ATOM 0 HB VAL A 50 2.977 2.160 6.515 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.131 4.459 5.633 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.545 3.476 5.183 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.275 3.809 3.982 1.00 0.00 H new ATOM 0 HG21 VAL A 50 0.918 3.406 5.958 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.939 2.696 4.326 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.712 1.650 5.748 1.00 0.00 H new ATOM 796 N ALA A 51 2.925 1.733 2.331 1.00 0.00 N ATOM 797 CA ALA A 51 3.364 2.105 0.997 1.00 0.00 C ATOM 798 C ALA A 51 2.313 3.013 0.354 1.00 0.00 C ATOM 799 O ALA A 51 1.211 3.162 0.880 1.00 0.00 O ATOM 800 CB ALA A 51 3.625 0.842 0.174 1.00 0.00 C ATOM 0 H ALA A 51 1.914 1.652 2.440 1.00 0.00 H new ATOM 0 HA ALA A 51 4.299 2.663 1.043 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.954 1.121 -0.827 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.399 0.246 0.658 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.708 0.257 0.104 1.00 0.00 H new ATOM 806 N THR A 52 2.692 3.597 -0.773 1.00 0.00 N ATOM 807 CA THR A 52 1.797 4.486 -1.493 1.00 0.00 C ATOM 808 C THR A 52 1.830 4.178 -2.991 1.00 0.00 C ATOM 809 O THR A 52 2.793 3.595 -3.488 1.00 0.00 O ATOM 810 CB THR A 52 2.192 5.926 -1.160 1.00 0.00 C ATOM 811 OG1 THR A 52 3.616 5.894 -1.117 1.00 0.00 O ATOM 812 CG2 THR A 52 1.786 6.332 0.258 1.00 0.00 C ATOM 0 H THR A 52 3.607 3.472 -1.205 1.00 0.00 H new ATOM 0 HA THR A 52 0.762 4.338 -1.186 1.00 0.00 H new ATOM 0 HB THR A 52 1.730 6.604 -1.878 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.957 6.789 -0.909 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.090 7.362 0.442 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.705 6.248 0.365 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.274 5.675 0.978 1.00 0.00 H new ATOM 820 N GLY A 53 0.766 4.583 -3.670 1.00 0.00 N ATOM 821 CA GLY A 53 0.661 4.357 -5.101 1.00 0.00 C ATOM 822 C GLY A 53 -0.080 5.508 -5.785 1.00 0.00 C ATOM 823 O GLY A 53 -1.038 6.048 -5.234 1.00 0.00 O ATOM 0 H GLY A 53 -0.031 5.066 -3.255 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.657 4.255 -5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.136 3.420 -5.287 1.00 0.00 H new ATOM 827 N THR A 54 0.391 5.848 -6.975 1.00 0.00 N ATOM 828 CA THR A 54 -0.215 6.925 -7.740 1.00 0.00 C ATOM 829 C THR A 54 -0.458 6.482 -9.184 1.00 0.00 C ATOM 830 O THR A 54 0.249 5.618 -9.700 1.00 0.00 O ATOM 831 CB THR A 54 0.690 8.154 -7.626 1.00 0.00 C ATOM 832 OG1 THR A 54 1.918 7.736 -8.214 1.00 0.00 O ATOM 833 CG2 THR A 54 1.060 8.475 -6.176 1.00 0.00 C ATOM 0 H THR A 54 1.185 5.397 -7.429 1.00 0.00 H new ATOM 0 HA THR A 54 -1.196 7.188 -7.344 1.00 0.00 H new ATOM 0 HB THR A 54 0.192 9.015 -8.073 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.563 8.473 -8.184 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.703 9.355 -6.151 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.153 8.671 -5.604 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.588 7.627 -5.739 1.00 0.00 H new ATOM 841 N GLY A 55 -1.461 7.095 -9.796 1.00 0.00 N ATOM 842 CA GLY A 55 -1.807 6.775 -11.171 1.00 0.00 C ATOM 843 C GLY A 55 -2.881 7.726 -11.702 1.00 0.00 C ATOM 844 O GLY A 55 -3.204 8.724 -11.060 1.00 0.00 O ATOM 0 H GLY A 55 -2.045 7.812 -9.365 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -0.918 6.839 -11.798 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.165 5.747 -11.230 1.00 0.00 H new ATOM 848 N PRO A 56 -3.418 7.375 -12.901 1.00 0.00 N ATOM 849 CA PRO A 56 -4.448 8.186 -13.526 1.00 0.00 C ATOM 850 C PRO A 56 -5.796 7.994 -12.827 1.00 0.00 C ATOM 851 O PRO A 56 -6.697 8.818 -12.972 1.00 0.00 O ATOM 852 CB PRO A 56 -4.466 7.747 -14.981 1.00 0.00 C ATOM 853 CG PRO A 56 -3.777 6.392 -15.016 1.00 0.00 C ATOM 854 CD PRO A 56 -3.059 6.200 -13.691 1.00 0.00 C ATOM 0 HA PRO A 56 -4.247 9.254 -13.449 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.487 7.676 -15.355 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.945 8.467 -15.613 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.506 5.597 -15.174 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -3.070 6.345 -15.844 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.375 5.280 -13.199 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.980 6.132 -13.831 1.00 0.00 H new ATOM 862 N ASN A 57 -5.891 6.902 -12.084 1.00 0.00 N ATOM 863 CA ASN A 57 -7.113 6.591 -11.362 1.00 0.00 C ATOM 864 C ASN A 57 -6.766 5.818 -10.089 1.00 0.00 C ATOM 865 O ASN A 57 -5.694 5.221 -9.993 1.00 0.00 O ATOM 866 CB ASN A 57 -8.044 5.718 -12.206 1.00 0.00 C ATOM 867 CG ASN A 57 -7.476 4.307 -12.368 1.00 0.00 C ATOM 868 OD1 ASN A 57 -7.167 3.620 -11.408 1.00 0.00 O ATOM 869 ND2 ASN A 57 -7.356 3.914 -13.633 1.00 0.00 N ATOM 0 H ASN A 57 -5.141 6.221 -11.966 1.00 0.00 H new ATOM 0 HA ASN A 57 -7.614 7.530 -11.127 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.026 5.667 -11.735 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.184 6.172 -13.187 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.986 2.988 -13.846 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.634 4.539 -14.390 1.00 0.00 H new ATOM 876 N LYS A 58 -7.692 5.853 -9.142 1.00 0.00 N ATOM 877 CA LYS A 58 -7.497 5.163 -7.878 1.00 0.00 C ATOM 878 C LYS A 58 -6.985 3.747 -8.149 1.00 0.00 C ATOM 879 O LYS A 58 -5.930 3.359 -7.651 1.00 0.00 O ATOM 880 CB LYS A 58 -8.778 5.205 -7.042 1.00 0.00 C ATOM 881 CG LYS A 58 -8.458 5.149 -5.547 1.00 0.00 C ATOM 882 CD LYS A 58 -9.590 4.475 -4.769 1.00 0.00 C ATOM 883 CE LYS A 58 -10.367 5.495 -3.935 1.00 0.00 C ATOM 884 NZ LYS A 58 -11.792 5.107 -3.837 1.00 0.00 N ATOM 0 H LYS A 58 -8.580 6.349 -9.225 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.738 5.668 -7.281 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -9.333 6.116 -7.265 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.420 4.367 -7.312 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.528 4.602 -5.391 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.301 6.158 -5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -10.267 3.977 -5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -9.179 3.705 -4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.933 5.564 -2.937 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.283 6.483 -4.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.305 5.810 -3.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.206 5.064 -4.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.867 4.174 -3.385 1.00 0.00 H new ATOM 898 N LYS A 59 -7.757 3.014 -8.937 1.00 0.00 N ATOM 899 CA LYS A 59 -7.395 1.649 -9.280 1.00 0.00 C ATOM 900 C LYS A 59 -5.880 1.562 -9.474 1.00 0.00 C ATOM 901 O LYS A 59 -5.166 1.069 -8.602 1.00 0.00 O ATOM 902 CB LYS A 59 -8.199 1.170 -10.490 1.00 0.00 C ATOM 903 CG LYS A 59 -9.334 0.237 -10.060 1.00 0.00 C ATOM 904 CD LYS A 59 -10.224 -0.128 -11.250 1.00 0.00 C ATOM 905 CE LYS A 59 -11.493 0.726 -11.268 1.00 0.00 C ATOM 906 NZ LYS A 59 -12.206 0.568 -12.555 1.00 0.00 N ATOM 0 H LYS A 59 -8.632 3.339 -9.348 1.00 0.00 H new ATOM 0 HA LYS A 59 -7.652 0.970 -8.467 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -8.611 2.029 -11.021 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.540 0.651 -11.186 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -8.918 -0.670 -9.621 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -9.933 0.719 -9.288 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -9.672 0.015 -12.179 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -10.492 -1.183 -11.198 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -12.146 0.435 -10.446 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -11.235 1.774 -11.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -13.065 1.154 -12.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -11.586 0.868 -13.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -12.469 -0.430 -12.686 1.00 0.00 H new ATOM 920 N ILE A 60 -5.434 2.047 -10.624 1.00 0.00 N ATOM 921 CA ILE A 60 -4.017 2.030 -10.944 1.00 0.00 C ATOM 922 C ILE A 60 -3.217 2.482 -9.720 1.00 0.00 C ATOM 923 O ILE A 60 -2.260 1.820 -9.320 1.00 0.00 O ATOM 924 CB ILE A 60 -3.741 2.858 -12.200 1.00 0.00 C ATOM 925 CG1 ILE A 60 -4.417 2.240 -13.424 1.00 0.00 C ATOM 926 CG2 ILE A 60 -2.237 3.050 -12.411 1.00 0.00 C ATOM 927 CD1 ILE A 60 -4.358 3.190 -14.622 1.00 0.00 C ATOM 0 H ILE A 60 -6.029 2.454 -11.345 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.692 1.017 -11.181 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.175 3.848 -12.058 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -3.928 1.299 -13.677 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.456 2.007 -13.191 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -2.068 3.642 -13.311 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.812 3.568 -11.551 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.758 2.077 -12.522 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -4.846 2.726 -15.479 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.869 4.121 -14.374 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.317 3.402 -14.868 1.00 0.00 H new ATOM 939 N ALA A 61 -3.638 3.606 -9.160 1.00 0.00 N ATOM 940 CA ALA A 61 -2.972 4.154 -7.990 1.00 0.00 C ATOM 941 C ALA A 61 -2.781 3.047 -6.952 1.00 0.00 C ATOM 942 O ALA A 61 -1.717 2.938 -6.344 1.00 0.00 O ATOM 943 CB ALA A 61 -3.785 5.331 -7.445 1.00 0.00 C ATOM 0 H ALA A 61 -4.432 4.152 -9.494 1.00 0.00 H new ATOM 0 HA ALA A 61 -1.984 4.533 -8.252 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.286 5.742 -6.568 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -3.867 6.102 -8.211 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -4.782 4.987 -7.168 1.00 0.00 H new ATOM 949 N LYS A 62 -3.828 2.253 -6.780 1.00 0.00 N ATOM 950 CA LYS A 62 -3.788 1.159 -5.826 1.00 0.00 C ATOM 951 C LYS A 62 -2.757 0.126 -6.284 1.00 0.00 C ATOM 952 O LYS A 62 -1.938 -0.333 -5.489 1.00 0.00 O ATOM 953 CB LYS A 62 -5.189 0.578 -5.618 1.00 0.00 C ATOM 954 CG LYS A 62 -5.258 -0.238 -4.325 1.00 0.00 C ATOM 955 CD LYS A 62 -5.791 -1.646 -4.594 1.00 0.00 C ATOM 956 CE LYS A 62 -7.320 -1.672 -4.547 1.00 0.00 C ATOM 957 NZ LYS A 62 -7.792 -1.868 -3.158 1.00 0.00 N ATOM 0 H LYS A 62 -4.709 2.346 -7.286 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.468 1.518 -4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.920 1.386 -5.582 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.454 -0.054 -6.466 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -4.267 -0.300 -3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -5.902 0.267 -3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.448 -1.988 -5.570 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.389 -2.338 -3.854 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.718 -0.738 -4.944 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.696 -2.474 -5.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.557 -1.194 -2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.147 -2.839 -3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.004 -1.709 -2.498 1.00 0.00 H new ATOM 971 N LYS A 63 -2.830 -0.210 -7.564 1.00 0.00 N ATOM 972 CA LYS A 63 -1.912 -1.180 -8.137 1.00 0.00 C ATOM 973 C LYS A 63 -0.473 -0.729 -7.879 1.00 0.00 C ATOM 974 O LYS A 63 0.383 -1.541 -7.531 1.00 0.00 O ATOM 975 CB LYS A 63 -2.230 -1.408 -9.616 1.00 0.00 C ATOM 976 CG LYS A 63 -3.205 -2.573 -9.794 1.00 0.00 C ATOM 977 CD LYS A 63 -4.267 -2.243 -10.845 1.00 0.00 C ATOM 978 CE LYS A 63 -5.472 -1.547 -10.208 1.00 0.00 C ATOM 979 NZ LYS A 63 -6.717 -2.287 -10.509 1.00 0.00 N ATOM 0 H LYS A 63 -3.511 0.172 -8.220 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.033 -2.150 -7.655 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.659 -0.502 -10.043 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.309 -1.613 -10.162 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.658 -3.467 -10.093 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.687 -2.797 -8.842 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.836 -1.601 -11.613 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.591 -3.159 -11.340 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.333 -1.481 -9.129 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.549 -0.526 -10.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.389 -2.171 -9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.139 -1.915 -11.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.500 -3.297 -10.632 1.00 0.00 H new ATOM 993 N ASN A 64 -0.251 0.565 -8.059 1.00 0.00 N ATOM 994 CA ASN A 64 1.070 1.133 -7.850 1.00 0.00 C ATOM 995 C ASN A 64 1.382 1.149 -6.353 1.00 0.00 C ATOM 996 O ASN A 64 2.547 1.156 -5.958 1.00 0.00 O ATOM 997 CB ASN A 64 1.136 2.573 -8.362 1.00 0.00 C ATOM 998 CG ASN A 64 1.442 2.609 -9.861 1.00 0.00 C ATOM 999 OD1 ASN A 64 2.540 2.923 -10.290 1.00 0.00 O ATOM 1000 ND2 ASN A 64 0.412 2.270 -10.631 1.00 0.00 N ATOM 0 H ASN A 64 -0.963 1.236 -8.347 1.00 0.00 H new ATOM 0 HA ASN A 64 1.790 0.523 -8.395 1.00 0.00 H new ATOM 0 HB2 ASN A 64 0.188 3.075 -8.169 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.904 3.122 -7.817 1.00 0.00 H new ATOM 0 HD21 ASN A 64 0.515 2.262 -11.646 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -0.481 2.018 -10.207 1.00 0.00 H new ATOM 1007 N ALA A 65 0.321 1.155 -5.559 1.00 0.00 N ATOM 1008 CA ALA A 65 0.468 1.170 -4.114 1.00 0.00 C ATOM 1009 C ALA A 65 1.059 -0.164 -3.651 1.00 0.00 C ATOM 1010 O ALA A 65 2.035 -0.188 -2.903 1.00 0.00 O ATOM 1011 CB ALA A 65 -0.887 1.463 -3.466 1.00 0.00 C ATOM 0 H ALA A 65 -0.644 1.150 -5.890 1.00 0.00 H new ATOM 0 HA ALA A 65 1.154 1.959 -3.807 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.777 1.474 -2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.250 2.434 -3.804 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.601 0.690 -3.750 1.00 0.00 H new ATOM 1017 N ALA A 66 0.442 -1.240 -4.116 1.00 0.00 N ATOM 1018 CA ALA A 66 0.895 -2.574 -3.760 1.00 0.00 C ATOM 1019 C ALA A 66 2.329 -2.771 -4.256 1.00 0.00 C ATOM 1020 O ALA A 66 3.148 -3.380 -3.570 1.00 0.00 O ATOM 1021 CB ALA A 66 -0.070 -3.612 -4.337 1.00 0.00 C ATOM 0 H ALA A 66 -0.368 -1.215 -4.736 1.00 0.00 H new ATOM 0 HA ALA A 66 0.901 -2.701 -2.677 1.00 0.00 H new ATOM 0 HB1 ALA A 66 0.270 -4.613 -4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.068 -3.447 -3.930 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -0.100 -3.517 -5.422 1.00 0.00 H new ATOM 1027 N GLU A 67 2.588 -2.244 -5.443 1.00 0.00 N ATOM 1028 CA GLU A 67 3.908 -2.354 -6.039 1.00 0.00 C ATOM 1029 C GLU A 67 4.966 -1.778 -5.095 1.00 0.00 C ATOM 1030 O GLU A 67 5.827 -2.506 -4.603 1.00 0.00 O ATOM 1031 CB GLU A 67 3.954 -1.661 -7.402 1.00 0.00 C ATOM 1032 CG GLU A 67 5.121 -2.183 -8.244 1.00 0.00 C ATOM 1033 CD GLU A 67 5.324 -1.322 -9.492 1.00 0.00 C ATOM 1034 OE1 GLU A 67 5.820 -0.187 -9.325 1.00 0.00 O ATOM 1035 OE2 GLU A 67 4.979 -1.819 -10.586 1.00 0.00 O ATOM 0 H GLU A 67 1.906 -1.739 -6.009 1.00 0.00 H new ATOM 0 HA GLU A 67 4.127 -3.410 -6.198 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.016 -1.829 -7.931 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.054 -0.584 -7.263 1.00 0.00 H new ATOM 0 HG2 GLU A 67 6.033 -2.185 -7.647 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.930 -3.215 -8.537 1.00 0.00 H new ATOM 1042 N ALA A 68 4.867 -0.476 -4.871 1.00 0.00 N ATOM 1043 CA ALA A 68 5.804 0.206 -3.995 1.00 0.00 C ATOM 1044 C ALA A 68 6.045 -0.648 -2.748 1.00 0.00 C ATOM 1045 O ALA A 68 7.190 -0.893 -2.371 1.00 0.00 O ATOM 1046 CB ALA A 68 5.265 1.597 -3.653 1.00 0.00 C ATOM 0 H ALA A 68 4.152 0.125 -5.281 1.00 0.00 H new ATOM 0 HA ALA A 68 6.764 0.342 -4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.968 2.108 -2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.139 2.174 -4.569 1.00 0.00 H new ATOM 0 HB3 ALA A 68 4.303 1.501 -3.150 1.00 0.00 H new ATOM 1052 N MET A 69 4.947 -1.079 -2.144 1.00 0.00 N ATOM 1053 CA MET A 69 5.024 -1.900 -0.948 1.00 0.00 C ATOM 1054 C MET A 69 5.965 -3.088 -1.159 1.00 0.00 C ATOM 1055 O MET A 69 6.866 -3.322 -0.354 1.00 0.00 O ATOM 1056 CB MET A 69 3.628 -2.412 -0.590 1.00 0.00 C ATOM 1057 CG MET A 69 3.684 -3.363 0.608 1.00 0.00 C ATOM 1058 SD MET A 69 4.592 -2.607 1.946 1.00 0.00 S ATOM 1059 CE MET A 69 3.237 -2.003 2.938 1.00 0.00 C ATOM 0 H MET A 69 3.999 -0.875 -2.461 1.00 0.00 H new ATOM 0 HA MET A 69 5.416 -1.289 -0.135 1.00 0.00 H new ATOM 0 HB2 MET A 69 2.976 -1.570 -0.360 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.194 -2.926 -1.448 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.674 -3.608 0.936 1.00 0.00 H new ATOM 0 HG3 MET A 69 4.161 -4.299 0.318 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.445 -2.192 3.991 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.118 -0.931 2.778 1.00 0.00 H new ATOM 0 HE3 MET A 69 2.319 -2.516 2.652 1.00 0.00 H new ATOM 1069 N LEU A 70 5.725 -3.807 -2.246 1.00 0.00 N ATOM 1070 CA LEU A 70 6.540 -4.965 -2.573 1.00 0.00 C ATOM 1071 C LEU A 70 7.997 -4.527 -2.737 1.00 0.00 C ATOM 1072 O LEU A 70 8.898 -5.124 -2.150 1.00 0.00 O ATOM 1073 CB LEU A 70 5.974 -5.691 -3.795 1.00 0.00 C ATOM 1074 CG LEU A 70 4.480 -6.017 -3.749 1.00 0.00 C ATOM 1075 CD1 LEU A 70 3.820 -5.757 -5.104 1.00 0.00 C ATOM 1076 CD2 LEU A 70 4.246 -7.449 -3.262 1.00 0.00 C ATOM 0 H LEU A 70 4.978 -3.610 -2.912 1.00 0.00 H new ATOM 0 HA LEU A 70 6.514 -5.691 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.165 -5.080 -4.677 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.525 -6.622 -3.927 1.00 0.00 H new ATOM 0 HG LEU A 70 4.007 -5.350 -3.028 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.758 -5.997 -5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.940 -4.707 -5.372 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.290 -6.381 -5.864 1.00 0.00 H new ATOM 0 HD21 LEU A 70 3.176 -7.655 -3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.735 -8.148 -3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.660 -7.565 -2.260 1.00 0.00 H new ATOM 1088 N LEU A 71 8.183 -3.489 -3.539 1.00 0.00 N ATOM 1089 CA LEU A 71 9.515 -2.965 -3.788 1.00 0.00 C ATOM 1090 C LEU A 71 10.217 -2.713 -2.453 1.00 0.00 C ATOM 1091 O LEU A 71 11.396 -3.029 -2.298 1.00 0.00 O ATOM 1092 CB LEU A 71 9.445 -1.730 -4.689 1.00 0.00 C ATOM 1093 CG LEU A 71 9.197 -1.997 -6.175 1.00 0.00 C ATOM 1094 CD1 LEU A 71 10.516 -2.065 -6.947 1.00 0.00 C ATOM 1095 CD2 LEU A 71 8.351 -3.256 -6.372 1.00 0.00 C ATOM 0 H LEU A 71 7.433 -2.997 -4.025 1.00 0.00 H new ATOM 0 HA LEU A 71 10.116 -3.694 -4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 71 8.652 -1.080 -4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 71 10.380 -1.179 -4.590 1.00 0.00 H new ATOM 0 HG LEU A 71 8.629 -1.161 -6.582 1.00 0.00 H new ATOM 0 HD11 LEU A 71 10.312 -2.256 -8.001 1.00 0.00 H new ATOM 0 HD12 LEU A 71 11.046 -1.118 -6.846 1.00 0.00 H new ATOM 0 HD13 LEU A 71 11.132 -2.870 -6.545 1.00 0.00 H new ATOM 0 HD21 LEU A 71 8.189 -3.423 -7.437 1.00 0.00 H new ATOM 0 HD22 LEU A 71 8.870 -4.114 -5.945 1.00 0.00 H new ATOM 0 HD23 LEU A 71 7.389 -3.130 -5.875 1.00 0.00 H new ATOM 1107 N GLN A 72 9.464 -2.147 -1.522 1.00 0.00 N ATOM 1108 CA GLN A 72 9.999 -1.849 -0.204 1.00 0.00 C ATOM 1109 C GLN A 72 10.267 -3.144 0.565 1.00 0.00 C ATOM 1110 O GLN A 72 11.258 -3.248 1.287 1.00 0.00 O ATOM 1111 CB GLN A 72 9.056 -0.932 0.577 1.00 0.00 C ATOM 1112 CG GLN A 72 8.564 -1.614 1.855 1.00 0.00 C ATOM 1113 CD GLN A 72 7.822 -0.622 2.754 1.00 0.00 C ATOM 1114 OE1 GLN A 72 8.327 -0.163 3.766 1.00 0.00 O ATOM 1115 NE2 GLN A 72 6.598 -0.318 2.330 1.00 0.00 N ATOM 0 H GLN A 72 8.487 -1.886 -1.654 1.00 0.00 H new ATOM 0 HA GLN A 72 10.944 -1.321 -0.328 1.00 0.00 H new ATOM 0 HB2 GLN A 72 9.571 -0.005 0.830 1.00 0.00 H new ATOM 0 HB3 GLN A 72 8.204 -0.663 -0.047 1.00 0.00 H new ATOM 0 HG2 GLN A 72 7.904 -2.442 1.599 1.00 0.00 H new ATOM 0 HG3 GLN A 72 9.411 -2.037 2.395 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.236 -0.738 1.474 1.00 0.00 H new ATOM 0 HE22 GLN A 72 6.022 0.335 2.861 1.00 0.00 H new ATOM 1124 N LEU A 73 9.367 -4.099 0.384 1.00 0.00 N ATOM 1125 CA LEU A 73 9.494 -5.383 1.052 1.00 0.00 C ATOM 1126 C LEU A 73 10.695 -6.136 0.477 1.00 0.00 C ATOM 1127 O LEU A 73 11.250 -7.019 1.130 1.00 0.00 O ATOM 1128 CB LEU A 73 8.180 -6.164 0.967 1.00 0.00 C ATOM 1129 CG LEU A 73 7.009 -5.595 1.770 1.00 0.00 C ATOM 1130 CD1 LEU A 73 5.728 -6.390 1.509 1.00 0.00 C ATOM 1131 CD2 LEU A 73 7.348 -5.526 3.260 1.00 0.00 C ATOM 0 H LEU A 73 8.547 -4.009 -0.216 1.00 0.00 H new ATOM 0 HA LEU A 73 9.686 -5.241 2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.882 -6.223 -0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 73 8.364 -7.184 1.304 1.00 0.00 H new ATOM 0 HG LEU A 73 6.828 -4.574 1.434 1.00 0.00 H new ATOM 0 HD11 LEU A 73 4.911 -5.965 2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 73 5.480 -6.343 0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 73 5.879 -7.429 1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 73 6.499 -5.118 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 73 7.571 -6.527 3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.216 -4.884 3.406 1.00 0.00 H new ATOM 1143 N GLY A 74 11.062 -5.760 -0.740 1.00 0.00 N ATOM 1144 CA GLY A 74 12.187 -6.389 -1.410 1.00 0.00 C ATOM 1145 C GLY A 74 11.745 -7.647 -2.160 1.00 0.00 C ATOM 1146 O GLY A 74 12.437 -8.663 -2.138 1.00 0.00 O ATOM 0 H GLY A 74 10.600 -5.028 -1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 74 12.639 -5.685 -2.109 1.00 0.00 H new ATOM 0 HA3 GLY A 74 12.952 -6.648 -0.678 1.00 0.00 H new ATOM 1150 N TYR A 75 10.594 -7.537 -2.807 1.00 0.00 N ATOM 1151 CA TYR A 75 10.051 -8.653 -3.563 1.00 0.00 C ATOM 1152 C TYR A 75 10.199 -8.420 -5.068 1.00 0.00 C ATOM 1153 O TYR A 75 10.018 -9.341 -5.864 1.00 0.00 O ATOM 1154 CB TYR A 75 8.563 -8.716 -3.213 1.00 0.00 C ATOM 1155 CG TYR A 75 8.272 -9.334 -1.844 1.00 0.00 C ATOM 1156 CD1 TYR A 75 8.890 -8.834 -0.716 1.00 0.00 C ATOM 1157 CD2 TYR A 75 7.391 -10.391 -1.737 1.00 0.00 C ATOM 1158 CE1 TYR A 75 8.616 -9.416 0.573 1.00 0.00 C ATOM 1159 CE2 TYR A 75 7.117 -10.973 -0.448 1.00 0.00 C ATOM 1160 CZ TYR A 75 7.743 -10.456 0.643 1.00 0.00 C ATOM 1161 OH TYR A 75 7.484 -11.006 1.860 1.00 0.00 O ATOM 0 H TYR A 75 10.022 -6.692 -2.823 1.00 0.00 H new ATOM 0 HA TYR A 75 10.578 -9.575 -3.317 1.00 0.00 H new ATOM 0 HB2 TYR A 75 8.151 -7.707 -3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 75 8.044 -9.293 -3.979 1.00 0.00 H new ATOM 0 HD1 TYR A 75 9.579 -8.007 -0.800 1.00 0.00 H new ATOM 0 HD2 TYR A 75 6.907 -10.782 -2.620 1.00 0.00 H new ATOM 0 HE1 TYR A 75 9.093 -9.035 1.464 1.00 0.00 H new ATOM 0 HE2 TYR A 75 6.430 -11.801 -0.350 1.00 0.00 H new ATOM 0 HH TYR A 75 6.841 -11.739 1.758 1.00 0.00 H new