USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 610 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 45 MET CE :methyl 174:sc= -0.731 (180deg=-0.551) USER MOD Set 1.2: A 80 MET CE :methyl -140:sc= -5.66! (180deg=-8.27!) USER MOD Set 2.1: A 69 SER OG : rot -116:sc= 1.67 USER MOD Set 2.2: A 71 THR OG1 : rot -75:sc= 1.07 USER MOD Set 3.1: A 60 MET CE :methyl -113:sc= -0.302 (180deg=-1.57!) USER MOD Set 3.2: A 84 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 50 GLN : amide:sc= -0.349 X(o=-5.7,f=-5.7) USER MOD Set 4.2: A 81 MET CE :methyl 163:sc= -5.4! (180deg=-5.91!) USER MOD Set 5.1: A 13 THR OG1 : rot 96:sc= -1.25 USER MOD Set 5.2: A 16 GLN : amide:sc= -1.77 K(o=-3.6,f=-6.6!) USER MOD Set 5.3: A 85 MET CE :methyl -167:sc= -0.533 (180deg=-1.46) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.247 K(o=-0.25,f=-2.5!) USER MOD Single : A 17 LYS NZ :NH3+ -112:sc= 1.07 (180deg=-1) USER MOD Single : A 18 ASN : amide:sc= -0.0475 K(o=-0.047,f=-2.2!) USER MOD Single : A 21 LYS NZ :NH3+ 140:sc= -0.261 (180deg=-1.07) USER MOD Single : A 35 SER OG : rot -86:sc= 0.589 USER MOD Single : A 37 SER OG : rot 63:sc= 0.335 USER MOD Single : A 38 THR OG1 : rot -170:sc= -2.3! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 144:sc= -5.88! (180deg=-9.27!) USER MOD Single : A 51 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.012) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.762 USER MOD Single : A 58 GLN :FLIP amide:sc= -0.151 F(o=-1.5,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 44 N TYR A 5 70.405 12.040 1.351 1.00 0.88 N ATOM 45 CA TYR A 5 70.977 10.915 0.558 1.00 0.86 C ATOM 46 C TYR A 5 70.481 10.982 -0.889 1.00 0.78 C ATOM 47 O TYR A 5 71.155 10.558 -1.807 1.00 0.79 O ATOM 48 CB TYR A 5 70.465 9.647 1.243 1.00 1.02 C ATOM 49 CG TYR A 5 70.705 9.748 2.730 1.00 1.22 C ATOM 50 CD1 TYR A 5 71.973 9.476 3.255 1.00 1.94 C ATOM 51 CD2 TYR A 5 69.657 10.112 3.584 1.00 1.64 C ATOM 52 CE1 TYR A 5 72.194 9.568 4.635 1.00 2.20 C ATOM 53 CE2 TYR A 5 69.878 10.205 4.963 1.00 1.80 C ATOM 54 CZ TYR A 5 71.146 9.932 5.489 1.00 1.77 C ATOM 55 OH TYR A 5 71.364 10.023 6.849 1.00 2.07 O ATOM 0 HA TYR A 5 72.066 10.947 0.522 1.00 0.86 H new ATOM 0 HB2 TYR A 5 69.401 9.517 1.043 1.00 1.02 H new ATOM 0 HB3 TYR A 5 70.974 8.772 0.840 1.00 1.02 H new ATOM 0 HD1 TYR A 5 72.781 9.195 2.596 1.00 1.94 H new ATOM 0 HD2 TYR A 5 68.678 10.321 3.179 1.00 1.64 H new ATOM 0 HE1 TYR A 5 73.173 9.358 5.040 1.00 2.20 H new ATOM 0 HE2 TYR A 5 69.070 10.488 5.621 1.00 1.80 H new ATOM 0 HH TYR A 5 70.533 10.288 7.296 1.00 2.07 H new ATOM 65 N LYS A 6 69.307 11.515 -1.099 1.00 0.89 N ATOM 66 CA LYS A 6 68.769 11.611 -2.486 1.00 1.01 C ATOM 67 C LYS A 6 69.749 12.377 -3.379 1.00 0.98 C ATOM 68 O LYS A 6 70.079 11.949 -4.467 1.00 1.00 O ATOM 69 CB LYS A 6 67.453 12.379 -2.347 1.00 1.28 C ATOM 70 CG LYS A 6 66.700 12.355 -3.680 1.00 1.60 C ATOM 71 CD LYS A 6 66.453 10.906 -4.104 1.00 2.04 C ATOM 72 CE LYS A 6 64.953 10.684 -4.317 1.00 2.60 C ATOM 73 NZ LYS A 6 64.865 9.682 -5.415 1.00 3.24 N ATOM 0 H LYS A 6 68.698 11.888 -0.370 1.00 0.89 H new ATOM 0 HA LYS A 6 68.622 10.632 -2.943 1.00 1.01 H new ATOM 0 HB2 LYS A 6 66.841 11.932 -1.564 1.00 1.28 H new ATOM 0 HB3 LYS A 6 67.651 13.408 -2.048 1.00 1.28 H new ATOM 0 HG2 LYS A 6 65.751 12.883 -3.583 1.00 1.60 H new ATOM 0 HG3 LYS A 6 67.277 12.875 -4.445 1.00 1.60 H new ATOM 0 HD2 LYS A 6 66.998 10.687 -5.022 1.00 2.04 H new ATOM 0 HD3 LYS A 6 66.827 10.224 -3.341 1.00 2.04 H new ATOM 0 HE2 LYS A 6 64.475 10.317 -3.409 1.00 2.60 H new ATOM 0 HE3 LYS A 6 64.451 11.613 -4.589 1.00 2.60 H new ATOM 0 HZ1 LYS A 6 63.866 9.477 -5.619 1.00 3.24 H new ATOM 0 HZ2 LYS A 6 65.322 10.061 -6.269 1.00 3.24 H new ATOM 0 HZ3 LYS A 6 65.345 8.806 -5.125 1.00 3.24 H new ATOM 87 N ALA A 7 70.221 13.507 -2.924 1.00 1.07 N ATOM 88 CA ALA A 7 71.181 14.298 -3.746 1.00 1.20 C ATOM 89 C ALA A 7 72.285 13.387 -4.290 1.00 1.08 C ATOM 90 O ALA A 7 72.764 13.566 -5.392 1.00 1.19 O ATOM 91 CB ALA A 7 71.766 15.334 -2.785 1.00 1.36 C ATOM 0 H ALA A 7 69.983 13.916 -2.020 1.00 1.07 H new ATOM 0 HA ALA A 7 70.702 14.765 -4.606 1.00 1.20 H new ATOM 0 HB1 ALA A 7 72.485 15.958 -3.316 1.00 1.36 H new ATOM 0 HB2 ALA A 7 70.964 15.959 -2.391 1.00 1.36 H new ATOM 0 HB3 ALA A 7 72.267 14.825 -1.962 1.00 1.36 H new ATOM 97 N ALA A 8 72.689 12.409 -3.526 1.00 0.95 N ATOM 98 CA ALA A 8 73.761 11.487 -4.002 1.00 0.96 C ATOM 99 C ALA A 8 73.173 10.447 -4.960 1.00 0.90 C ATOM 100 O ALA A 8 73.696 10.211 -6.031 1.00 1.01 O ATOM 101 CB ALA A 8 74.292 10.812 -2.737 1.00 0.98 C ATOM 0 H ALA A 8 72.325 12.208 -2.595 1.00 0.95 H new ATOM 0 HA ALA A 8 74.548 12.011 -4.545 1.00 0.96 H new ATOM 0 HB1 ALA A 8 75.087 10.115 -3.003 1.00 0.98 H new ATOM 0 HB2 ALA A 8 74.685 11.569 -2.058 1.00 0.98 H new ATOM 0 HB3 ALA A 8 73.483 10.270 -2.247 1.00 0.98 H new ATOM 107 N VAL A 9 72.090 9.825 -4.584 1.00 0.83 N ATOM 108 CA VAL A 9 71.471 8.803 -5.476 1.00 0.82 C ATOM 109 C VAL A 9 71.016 9.454 -6.785 1.00 0.97 C ATOM 110 O VAL A 9 70.756 8.784 -7.765 1.00 1.02 O ATOM 111 CB VAL A 9 70.271 8.268 -4.697 1.00 0.84 C ATOM 112 CG1 VAL A 9 69.403 7.411 -5.620 1.00 1.05 C ATOM 113 CG2 VAL A 9 70.763 7.413 -3.526 1.00 0.70 C ATOM 0 H VAL A 9 71.607 9.979 -3.699 1.00 0.83 H new ATOM 0 HA VAL A 9 72.169 8.008 -5.741 1.00 0.82 H new ATOM 0 HB VAL A 9 69.684 9.104 -4.318 1.00 0.84 H new ATOM 0 HG11 VAL A 9 68.547 7.029 -5.064 1.00 1.05 H new ATOM 0 HG12 VAL A 9 69.052 8.017 -6.455 1.00 1.05 H new ATOM 0 HG13 VAL A 9 69.991 6.575 -6.000 1.00 1.05 H new ATOM 0 HG21 VAL A 9 69.907 7.031 -2.970 1.00 0.70 H new ATOM 0 HG22 VAL A 9 71.350 6.578 -3.907 1.00 0.70 H new ATOM 0 HG23 VAL A 9 71.382 8.021 -2.867 1.00 0.70 H new ATOM 123 N GLU A 10 70.924 10.756 -6.810 1.00 1.12 N ATOM 124 CA GLU A 10 70.492 11.451 -8.052 1.00 1.32 C ATOM 125 C GLU A 10 71.655 11.481 -9.052 1.00 1.37 C ATOM 126 O GLU A 10 71.465 11.676 -10.236 1.00 1.56 O ATOM 127 CB GLU A 10 70.104 12.863 -7.583 1.00 1.51 C ATOM 128 CG GLU A 10 70.430 13.898 -8.664 1.00 1.80 C ATOM 129 CD GLU A 10 69.358 14.988 -8.667 1.00 2.02 C ATOM 130 OE1 GLU A 10 68.319 14.773 -8.064 1.00 2.28 O ATOM 131 OE2 GLU A 10 69.593 16.020 -9.275 1.00 2.61 O ATOM 0 H GLU A 10 71.130 11.368 -6.021 1.00 1.12 H new ATOM 0 HA GLU A 10 69.662 10.961 -8.561 1.00 1.32 H new ATOM 0 HB2 GLU A 10 69.040 12.895 -7.350 1.00 1.51 H new ATOM 0 HB3 GLU A 10 70.639 13.107 -6.665 1.00 1.51 H new ATOM 0 HG2 GLU A 10 71.410 14.338 -8.478 1.00 1.80 H new ATOM 0 HG3 GLU A 10 70.477 13.417 -9.641 1.00 1.80 H new ATOM 138 N GLN A 11 72.855 11.283 -8.580 1.00 1.29 N ATOM 139 CA GLN A 11 74.029 11.295 -9.498 1.00 1.45 C ATOM 140 C GLN A 11 74.325 9.875 -9.989 1.00 1.35 C ATOM 141 O GLN A 11 75.201 9.660 -10.802 1.00 1.53 O ATOM 142 CB GLN A 11 75.187 11.824 -8.653 1.00 1.61 C ATOM 143 CG GLN A 11 75.472 13.279 -9.029 1.00 2.13 C ATOM 144 CD GLN A 11 75.517 14.135 -7.763 1.00 2.44 C ATOM 145 OE1 GLN A 11 75.632 13.618 -6.669 1.00 2.96 O ATOM 146 NE2 GLN A 11 75.430 15.433 -7.864 1.00 2.71 N ATOM 0 H GLN A 11 73.073 11.113 -7.598 1.00 1.29 H new ATOM 0 HA GLN A 11 73.859 11.909 -10.382 1.00 1.45 H new ATOM 0 HB2 GLN A 11 74.940 11.753 -7.594 1.00 1.61 H new ATOM 0 HB3 GLN A 11 76.076 11.215 -8.814 1.00 1.61 H new ATOM 0 HG2 GLN A 11 76.421 13.349 -9.561 1.00 2.13 H new ATOM 0 HG3 GLN A 11 74.700 13.649 -9.703 1.00 2.13 H new ATOM 0 HE21 GLN A 11 75.333 15.868 -8.782 1.00 2.71 H new ATOM 0 HE22 GLN A 11 75.459 16.013 -7.025 1.00 2.71 H new ATOM 155 N LEU A 12 73.599 8.906 -9.501 1.00 1.18 N ATOM 156 CA LEU A 12 73.839 7.501 -9.941 1.00 1.21 C ATOM 157 C LEU A 12 73.776 7.408 -11.467 1.00 1.11 C ATOM 158 O LEU A 12 73.637 8.400 -12.154 1.00 1.25 O ATOM 159 CB LEU A 12 72.707 6.689 -9.311 1.00 1.32 C ATOM 160 CG LEU A 12 73.132 6.201 -7.924 1.00 1.38 C ATOM 161 CD1 LEU A 12 72.053 5.278 -7.356 1.00 1.49 C ATOM 162 CD2 LEU A 12 74.450 5.431 -8.037 1.00 1.68 C ATOM 0 H LEU A 12 72.851 9.026 -8.818 1.00 1.18 H new ATOM 0 HA LEU A 12 74.821 7.136 -9.639 1.00 1.21 H new ATOM 0 HB2 LEU A 12 71.808 7.300 -9.232 1.00 1.32 H new ATOM 0 HB3 LEU A 12 72.459 5.839 -9.946 1.00 1.32 H new ATOM 0 HG LEU A 12 73.265 7.057 -7.263 1.00 1.38 H new ATOM 0 HD11 LEU A 12 72.355 4.930 -6.368 1.00 1.49 H new ATOM 0 HD12 LEU A 12 71.113 5.823 -7.277 1.00 1.49 H new ATOM 0 HD13 LEU A 12 71.921 4.422 -8.018 1.00 1.49 H new ATOM 0 HD21 LEU A 12 74.754 5.083 -7.050 1.00 1.68 H new ATOM 0 HD22 LEU A 12 74.316 4.575 -8.698 1.00 1.68 H new ATOM 0 HD23 LEU A 12 75.220 6.086 -8.444 1.00 1.68 H new ATOM 174 N THR A 13 73.874 6.222 -12.001 1.00 1.05 N ATOM 175 CA THR A 13 73.816 6.065 -13.481 1.00 1.13 C ATOM 176 C THR A 13 72.533 5.333 -13.881 1.00 0.94 C ATOM 177 O THR A 13 72.068 4.453 -13.185 1.00 0.87 O ATOM 178 CB THR A 13 75.043 5.227 -13.841 1.00 1.38 C ATOM 179 OG1 THR A 13 75.315 4.312 -12.789 1.00 1.89 O ATOM 180 CG2 THR A 13 76.248 6.145 -14.048 1.00 1.68 C ATOM 0 H THR A 13 73.992 5.355 -11.476 1.00 1.05 H new ATOM 0 HA THR A 13 73.813 7.024 -13.998 1.00 1.13 H new ATOM 0 HB THR A 13 74.849 4.675 -14.761 1.00 1.38 H new ATOM 0 HG1 THR A 13 74.909 3.444 -12.997 1.00 1.89 H new ATOM 0 HG21 THR A 13 77.122 5.546 -14.305 1.00 1.68 H new ATOM 0 HG22 THR A 13 76.038 6.845 -14.857 1.00 1.68 H new ATOM 0 HG23 THR A 13 76.445 6.699 -13.130 1.00 1.68 H new ATOM 188 N GLU A 14 71.958 5.689 -14.996 1.00 0.94 N ATOM 189 CA GLU A 14 70.707 5.009 -15.435 1.00 0.90 C ATOM 190 C GLU A 14 70.848 3.493 -15.277 1.00 0.82 C ATOM 191 O GLU A 14 69.874 2.780 -15.138 1.00 0.82 O ATOM 192 CB GLU A 14 70.550 5.387 -16.909 1.00 1.05 C ATOM 193 CG GLU A 14 71.568 4.612 -17.749 1.00 2.10 C ATOM 194 CD GLU A 14 70.864 3.461 -18.471 1.00 2.64 C ATOM 195 OE1 GLU A 14 69.953 3.735 -19.234 1.00 2.91 O ATOM 196 OE2 GLU A 14 71.248 2.325 -18.247 1.00 3.31 O ATOM 0 H GLU A 14 72.299 6.419 -15.621 1.00 0.94 H new ATOM 0 HA GLU A 14 69.841 5.309 -14.844 1.00 0.90 H new ATOM 0 HB2 GLU A 14 69.538 5.162 -17.247 1.00 1.05 H new ATOM 0 HB3 GLU A 14 70.698 6.459 -17.038 1.00 1.05 H new ATOM 0 HG2 GLU A 14 72.038 5.276 -18.474 1.00 2.10 H new ATOM 0 HG3 GLU A 14 72.362 4.224 -17.111 1.00 2.10 H new ATOM 203 N GLU A 15 72.054 2.996 -15.296 1.00 0.92 N ATOM 204 CA GLU A 15 72.258 1.526 -15.146 1.00 1.01 C ATOM 205 C GLU A 15 72.153 1.124 -13.673 1.00 0.90 C ATOM 206 O GLU A 15 71.957 -0.030 -13.346 1.00 0.89 O ATOM 207 CB GLU A 15 73.670 1.268 -15.673 1.00 1.23 C ATOM 208 CG GLU A 15 74.134 -0.122 -15.233 1.00 1.92 C ATOM 209 CD GLU A 15 75.074 -0.704 -16.291 1.00 2.37 C ATOM 210 OE1 GLU A 15 76.208 -0.260 -16.356 1.00 2.90 O ATOM 211 OE2 GLU A 15 74.642 -1.583 -17.019 1.00 2.80 O ATOM 0 H GLU A 15 72.907 3.543 -15.409 1.00 0.92 H new ATOM 0 HA GLU A 15 71.508 0.948 -15.686 1.00 1.01 H new ATOM 0 HB2 GLU A 15 73.682 1.340 -16.761 1.00 1.23 H new ATOM 0 HB3 GLU A 15 74.355 2.028 -15.296 1.00 1.23 H new ATOM 0 HG2 GLU A 15 74.645 -0.059 -14.272 1.00 1.92 H new ATOM 0 HG3 GLU A 15 73.274 -0.777 -15.095 1.00 1.92 H new ATOM 218 N GLN A 16 72.280 2.068 -12.779 1.00 0.89 N ATOM 219 CA GLN A 16 72.187 1.738 -11.329 1.00 0.87 C ATOM 220 C GLN A 16 70.721 1.687 -10.891 1.00 0.68 C ATOM 221 O GLN A 16 70.322 0.827 -10.131 1.00 0.67 O ATOM 222 CB GLN A 16 72.920 2.875 -10.616 1.00 0.97 C ATOM 223 CG GLN A 16 73.775 2.299 -9.486 1.00 1.77 C ATOM 224 CD GLN A 16 75.251 2.353 -9.885 1.00 2.15 C ATOM 225 OE1 GLN A 16 75.577 2.662 -11.013 1.00 2.42 O ATOM 226 NE2 GLN A 16 76.164 2.062 -8.998 1.00 2.61 N ATOM 0 H GLN A 16 72.444 3.052 -12.991 1.00 0.89 H new ATOM 0 HA GLN A 16 72.621 0.765 -11.098 1.00 0.87 H new ATOM 0 HB2 GLN A 16 73.549 3.417 -11.323 1.00 0.97 H new ATOM 0 HB3 GLN A 16 72.202 3.590 -10.215 1.00 0.97 H new ATOM 0 HG2 GLN A 16 73.614 2.866 -8.569 1.00 1.77 H new ATOM 0 HG3 GLN A 16 73.480 1.270 -9.281 1.00 1.77 H new ATOM 0 HE21 GLN A 16 75.890 1.802 -8.050 1.00 2.61 H new ATOM 0 HE22 GLN A 16 77.151 2.094 -9.253 1.00 2.61 H new ATOM 235 N LYS A 17 69.916 2.597 -11.365 1.00 0.63 N ATOM 236 CA LYS A 17 68.478 2.592 -10.973 1.00 0.62 C ATOM 237 C LYS A 17 67.782 1.359 -11.554 1.00 0.60 C ATOM 238 O LYS A 17 66.910 0.778 -10.940 1.00 0.66 O ATOM 239 CB LYS A 17 67.896 3.872 -11.575 1.00 0.74 C ATOM 240 CG LYS A 17 67.941 4.992 -10.533 1.00 1.21 C ATOM 241 CD LYS A 17 69.383 5.472 -10.360 1.00 1.31 C ATOM 242 CE LYS A 17 69.420 7.003 -10.398 1.00 1.43 C ATOM 243 NZ LYS A 17 68.962 7.442 -9.048 1.00 2.06 N ATOM 0 H LYS A 17 70.190 3.342 -12.005 1.00 0.63 H new ATOM 0 HA LYS A 17 68.343 2.556 -9.892 1.00 0.62 H new ATOM 0 HB2 LYS A 17 68.463 4.161 -12.460 1.00 0.74 H new ATOM 0 HB3 LYS A 17 66.869 3.701 -11.897 1.00 0.74 H new ATOM 0 HG2 LYS A 17 67.306 5.821 -10.847 1.00 1.21 H new ATOM 0 HG3 LYS A 17 67.549 4.633 -9.581 1.00 1.21 H new ATOM 0 HD2 LYS A 17 69.787 5.111 -9.414 1.00 1.31 H new ATOM 0 HD3 LYS A 17 70.011 5.063 -11.151 1.00 1.31 H new ATOM 0 HE2 LYS A 17 70.425 7.367 -10.610 1.00 1.43 H new ATOM 0 HE3 LYS A 17 68.769 7.393 -11.180 1.00 1.43 H new ATOM 0 HZ1 LYS A 17 68.036 7.908 -9.130 1.00 2.06 H new ATOM 0 HZ2 LYS A 17 68.879 6.614 -8.424 1.00 2.06 H new ATOM 0 HZ3 LYS A 17 69.652 8.110 -8.648 1.00 2.06 H new ATOM 257 N ASN A 18 68.165 0.954 -12.734 1.00 0.70 N ATOM 258 CA ASN A 18 67.532 -0.244 -13.355 1.00 0.85 C ATOM 259 C ASN A 18 67.725 -1.465 -12.453 1.00 0.70 C ATOM 260 O ASN A 18 66.779 -2.129 -12.077 1.00 0.66 O ATOM 261 CB ASN A 18 68.267 -0.438 -14.682 1.00 1.11 C ATOM 262 CG ASN A 18 67.717 0.541 -15.721 1.00 1.68 C ATOM 263 OD1 ASN A 18 66.697 1.165 -15.505 1.00 2.15 O ATOM 264 ND2 ASN A 18 68.355 0.702 -16.848 1.00 2.13 N ATOM 0 H ASN A 18 68.890 1.401 -13.295 1.00 0.70 H new ATOM 0 HA ASN A 18 66.459 -0.118 -13.499 1.00 0.85 H new ATOM 0 HB2 ASN A 18 69.336 -0.275 -14.544 1.00 1.11 H new ATOM 0 HB3 ASN A 18 68.143 -1.463 -15.032 1.00 1.11 H new ATOM 0 HD21 ASN A 18 67.997 1.352 -17.548 1.00 2.13 H new ATOM 0 HD22 ASN A 18 69.211 0.178 -17.029 1.00 2.13 H new ATOM 271 N GLU A 19 68.947 -1.763 -12.100 1.00 0.76 N ATOM 272 CA GLU A 19 69.204 -2.938 -11.220 1.00 0.79 C ATOM 273 C GLU A 19 68.588 -2.708 -9.838 1.00 0.65 C ATOM 274 O GLU A 19 68.208 -3.638 -9.154 1.00 0.66 O ATOM 275 CB GLU A 19 70.727 -3.031 -11.119 1.00 0.98 C ATOM 276 CG GLU A 19 71.132 -4.474 -10.813 1.00 1.21 C ATOM 277 CD GLU A 19 71.833 -4.530 -9.454 1.00 1.82 C ATOM 278 OE1 GLU A 19 71.481 -3.738 -8.595 1.00 2.44 O ATOM 279 OE2 GLU A 19 72.708 -5.365 -9.295 1.00 2.53 O ATOM 0 H GLU A 19 69.778 -1.243 -12.383 1.00 0.76 H new ATOM 0 HA GLU A 19 68.765 -3.854 -11.615 1.00 0.79 H new ATOM 0 HB2 GLU A 19 71.184 -2.704 -12.053 1.00 0.98 H new ATOM 0 HB3 GLU A 19 71.091 -2.366 -10.336 1.00 0.98 H new ATOM 0 HG2 GLU A 19 70.252 -5.117 -10.807 1.00 1.21 H new ATOM 0 HG3 GLU A 19 71.795 -4.850 -11.592 1.00 1.21 H new ATOM 286 N PHE A 20 68.483 -1.475 -9.420 1.00 0.67 N ATOM 287 CA PHE A 20 67.889 -1.188 -8.083 1.00 0.75 C ATOM 288 C PHE A 20 66.377 -1.415 -8.118 1.00 0.66 C ATOM 289 O PHE A 20 65.845 -2.225 -7.385 1.00 0.79 O ATOM 290 CB PHE A 20 68.209 0.282 -7.812 1.00 0.97 C ATOM 291 CG PHE A 20 69.560 0.386 -7.147 1.00 1.44 C ATOM 292 CD1 PHE A 20 69.889 -0.477 -6.093 1.00 2.35 C ATOM 293 CD2 PHE A 20 70.485 1.341 -7.584 1.00 2.24 C ATOM 294 CE1 PHE A 20 71.143 -0.384 -5.478 1.00 3.36 C ATOM 295 CE2 PHE A 20 71.739 1.434 -6.969 1.00 3.29 C ATOM 296 CZ PHE A 20 72.068 0.571 -5.916 1.00 3.69 C ATOM 0 H PHE A 20 68.783 -0.655 -9.947 1.00 0.67 H new ATOM 0 HA PHE A 20 68.288 -1.839 -7.305 1.00 0.75 H new ATOM 0 HB2 PHE A 20 68.207 0.844 -8.746 1.00 0.97 H new ATOM 0 HB3 PHE A 20 67.442 0.721 -7.174 1.00 0.97 H new ATOM 0 HD1 PHE A 20 69.175 -1.214 -5.755 1.00 2.35 H new ATOM 0 HD2 PHE A 20 70.231 2.006 -8.396 1.00 2.24 H new ATOM 0 HE1 PHE A 20 71.397 -1.049 -4.666 1.00 3.36 H new ATOM 0 HE2 PHE A 20 72.453 2.171 -7.306 1.00 3.29 H new ATOM 0 HZ PHE A 20 73.036 0.642 -5.442 1.00 3.69 H new ATOM 306 N LYS A 21 65.679 -0.713 -8.968 1.00 0.60 N ATOM 307 CA LYS A 21 64.203 -0.899 -9.046 1.00 0.65 C ATOM 308 C LYS A 21 63.876 -2.383 -9.226 1.00 0.57 C ATOM 309 O LYS A 21 63.065 -2.941 -8.515 1.00 0.57 O ATOM 310 CB LYS A 21 63.764 -0.099 -10.275 1.00 0.78 C ATOM 311 CG LYS A 21 63.042 1.173 -9.825 1.00 1.27 C ATOM 312 CD LYS A 21 64.058 2.162 -9.251 1.00 1.58 C ATOM 313 CE LYS A 21 63.666 2.521 -7.816 1.00 2.42 C ATOM 314 NZ LYS A 21 64.603 1.750 -6.951 1.00 2.88 N ATOM 0 H LYS A 21 66.066 -0.021 -9.610 1.00 0.60 H new ATOM 0 HA LYS A 21 63.693 -0.564 -8.143 1.00 0.65 H new ATOM 0 HB2 LYS A 21 64.631 0.158 -10.883 1.00 0.78 H new ATOM 0 HB3 LYS A 21 63.105 -0.703 -10.899 1.00 0.78 H new ATOM 0 HG2 LYS A 21 62.517 1.623 -10.668 1.00 1.27 H new ATOM 0 HG3 LYS A 21 62.290 0.931 -9.074 1.00 1.27 H new ATOM 0 HD2 LYS A 21 65.056 1.725 -9.268 1.00 1.58 H new ATOM 0 HD3 LYS A 21 64.093 3.062 -9.866 1.00 1.58 H new ATOM 0 HE2 LYS A 21 63.758 3.593 -7.639 1.00 2.42 H new ATOM 0 HE3 LYS A 21 62.630 2.252 -7.612 1.00 2.42 H new ATOM 0 HZ1 LYS A 21 64.900 2.340 -6.148 1.00 2.88 H new ATOM 0 HZ2 LYS A 21 64.126 0.897 -6.596 1.00 2.88 H new ATOM 0 HZ3 LYS A 21 65.439 1.474 -7.505 1.00 2.88 H new ATOM 328 N ALA A 22 64.508 -3.027 -10.170 1.00 0.59 N ATOM 329 CA ALA A 22 64.239 -4.478 -10.391 1.00 0.62 C ATOM 330 C ALA A 22 64.463 -5.249 -9.090 1.00 0.50 C ATOM 331 O ALA A 22 63.575 -5.914 -8.593 1.00 0.50 O ATOM 332 CB ALA A 22 65.246 -4.914 -11.455 1.00 0.76 C ATOM 0 H ALA A 22 65.198 -2.612 -10.797 1.00 0.59 H new ATOM 0 HA ALA A 22 63.213 -4.668 -10.706 1.00 0.62 H new ATOM 0 HB1 ALA A 22 65.110 -5.974 -11.672 1.00 0.76 H new ATOM 0 HB2 ALA A 22 65.088 -4.334 -12.364 1.00 0.76 H new ATOM 0 HB3 ALA A 22 66.259 -4.746 -11.088 1.00 0.76 H new ATOM 338 N ALA A 23 65.641 -5.160 -8.531 1.00 0.50 N ATOM 339 CA ALA A 23 65.915 -5.882 -7.256 1.00 0.53 C ATOM 340 C ALA A 23 64.724 -5.718 -6.311 1.00 0.46 C ATOM 341 O ALA A 23 64.355 -6.626 -5.593 1.00 0.52 O ATOM 342 CB ALA A 23 67.161 -5.211 -6.677 1.00 0.64 C ATOM 0 H ALA A 23 66.423 -4.620 -8.902 1.00 0.50 H new ATOM 0 HA ALA A 23 66.068 -6.951 -7.403 1.00 0.53 H new ATOM 0 HB1 ALA A 23 67.427 -5.689 -5.734 1.00 0.64 H new ATOM 0 HB2 ALA A 23 67.988 -5.311 -7.380 1.00 0.64 H new ATOM 0 HB3 ALA A 23 66.958 -4.154 -6.504 1.00 0.64 H new ATOM 348 N PHE A 24 64.115 -4.564 -6.315 1.00 0.47 N ATOM 349 CA PHE A 24 62.941 -4.337 -5.429 1.00 0.57 C ATOM 350 C PHE A 24 61.796 -5.266 -5.836 1.00 0.48 C ATOM 351 O PHE A 24 61.253 -5.990 -5.025 1.00 0.51 O ATOM 352 CB PHE A 24 62.550 -2.875 -5.655 1.00 0.77 C ATOM 353 CG PHE A 24 61.576 -2.441 -4.586 1.00 0.90 C ATOM 354 CD1 PHE A 24 60.213 -2.733 -4.722 1.00 1.54 C ATOM 355 CD2 PHE A 24 62.036 -1.748 -3.461 1.00 1.58 C ATOM 356 CE1 PHE A 24 59.310 -2.330 -3.730 1.00 1.62 C ATOM 357 CE2 PHE A 24 61.133 -1.345 -2.469 1.00 1.72 C ATOM 358 CZ PHE A 24 59.769 -1.637 -2.604 1.00 1.25 C ATOM 0 H PHE A 24 64.381 -3.768 -6.895 1.00 0.47 H new ATOM 0 HA PHE A 24 63.164 -4.540 -4.382 1.00 0.57 H new ATOM 0 HB2 PHE A 24 63.438 -2.243 -5.631 1.00 0.77 H new ATOM 0 HB3 PHE A 24 62.100 -2.756 -6.641 1.00 0.77 H new ATOM 0 HD1 PHE A 24 59.859 -3.268 -5.591 1.00 1.54 H new ATOM 0 HD2 PHE A 24 63.087 -1.524 -3.357 1.00 1.58 H new ATOM 0 HE1 PHE A 24 58.259 -2.554 -3.834 1.00 1.62 H new ATOM 0 HE2 PHE A 24 61.488 -0.810 -1.601 1.00 1.72 H new ATOM 0 HZ PHE A 24 59.072 -1.327 -1.839 1.00 1.25 H new ATOM 368 N ASP A 25 61.427 -5.256 -7.089 1.00 0.45 N ATOM 369 CA ASP A 25 60.318 -6.143 -7.548 1.00 0.53 C ATOM 370 C ASP A 25 60.712 -7.612 -7.380 1.00 0.52 C ATOM 371 O ASP A 25 59.874 -8.478 -7.225 1.00 0.60 O ATOM 372 CB ASP A 25 60.127 -5.804 -9.026 1.00 0.66 C ATOM 373 CG ASP A 25 59.554 -4.391 -9.158 1.00 0.98 C ATOM 374 OD1 ASP A 25 59.545 -3.682 -8.164 1.00 1.52 O ATOM 375 OD2 ASP A 25 59.135 -4.042 -10.250 1.00 1.55 O ATOM 0 H ASP A 25 61.845 -4.673 -7.814 1.00 0.45 H new ATOM 0 HA ASP A 25 59.404 -5.993 -6.974 1.00 0.53 H new ATOM 0 HB2 ASP A 25 61.080 -5.872 -9.551 1.00 0.66 H new ATOM 0 HB3 ASP A 25 59.455 -6.525 -9.491 1.00 0.66 H new ATOM 380 N ILE A 26 61.984 -7.899 -7.412 1.00 0.50 N ATOM 381 CA ILE A 26 62.438 -9.311 -7.256 1.00 0.63 C ATOM 382 C ILE A 26 62.558 -9.667 -5.772 1.00 0.70 C ATOM 383 O ILE A 26 62.944 -10.763 -5.417 1.00 0.94 O ATOM 384 CB ILE A 26 63.811 -9.361 -7.926 1.00 0.68 C ATOM 385 CG1 ILE A 26 63.723 -8.742 -9.324 1.00 0.72 C ATOM 386 CG2 ILE A 26 64.269 -10.815 -8.043 1.00 0.94 C ATOM 387 CD1 ILE A 26 65.127 -8.383 -9.812 1.00 0.69 C ATOM 0 H ILE A 26 62.731 -7.216 -7.540 1.00 0.50 H new ATOM 0 HA ILE A 26 61.739 -10.020 -7.700 1.00 0.63 H new ATOM 0 HB ILE A 26 64.527 -8.800 -7.325 1.00 0.68 H new ATOM 0 HG12 ILE A 26 63.254 -9.443 -10.015 1.00 0.72 H new ATOM 0 HG13 ILE A 26 63.096 -7.851 -9.300 1.00 0.72 H new ATOM 0 HG21 ILE A 26 65.248 -10.851 -8.521 1.00 0.94 H new ATOM 0 HG22 ILE A 26 64.334 -11.257 -7.049 1.00 0.94 H new ATOM 0 HG23 ILE A 26 63.552 -11.375 -8.643 1.00 0.94 H new ATOM 0 HD11 ILE A 26 65.065 -7.942 -10.807 1.00 0.69 H new ATOM 0 HD12 ILE A 26 65.579 -7.667 -9.126 1.00 0.69 H new ATOM 0 HD13 ILE A 26 65.740 -9.284 -9.852 1.00 0.69 H new ATOM 399 N PHE A 27 62.239 -8.749 -4.901 1.00 0.61 N ATOM 400 CA PHE A 27 62.346 -9.040 -3.442 1.00 0.79 C ATOM 401 C PHE A 27 61.091 -8.563 -2.700 1.00 0.76 C ATOM 402 O PHE A 27 60.701 -9.133 -1.700 1.00 1.03 O ATOM 403 CB PHE A 27 63.575 -8.260 -2.974 1.00 0.91 C ATOM 404 CG PHE A 27 64.816 -9.090 -3.201 1.00 1.45 C ATOM 405 CD1 PHE A 27 64.910 -10.372 -2.647 1.00 2.07 C ATOM 406 CD2 PHE A 27 65.872 -8.578 -3.964 1.00 2.23 C ATOM 407 CE1 PHE A 27 66.060 -11.143 -2.857 1.00 2.83 C ATOM 408 CE2 PHE A 27 67.022 -9.348 -4.174 1.00 3.07 C ATOM 409 CZ PHE A 27 67.116 -10.631 -3.620 1.00 3.21 C ATOM 0 H PHE A 27 61.910 -7.812 -5.135 1.00 0.61 H new ATOM 0 HA PHE A 27 62.436 -10.108 -3.244 1.00 0.79 H new ATOM 0 HB2 PHE A 27 63.650 -7.318 -3.518 1.00 0.91 H new ATOM 0 HB3 PHE A 27 63.480 -8.011 -1.917 1.00 0.91 H new ATOM 0 HD1 PHE A 27 64.096 -10.767 -2.058 1.00 2.07 H new ATOM 0 HD2 PHE A 27 65.799 -7.589 -4.391 1.00 2.23 H new ATOM 0 HE1 PHE A 27 66.132 -12.133 -2.430 1.00 2.83 H new ATOM 0 HE2 PHE A 27 67.836 -8.953 -4.763 1.00 3.07 H new ATOM 0 HZ PHE A 27 68.003 -11.225 -3.782 1.00 3.21 H new ATOM 419 N VAL A 28 60.458 -7.525 -3.175 1.00 0.63 N ATOM 420 CA VAL A 28 59.236 -7.023 -2.488 1.00 0.65 C ATOM 421 C VAL A 28 58.040 -7.915 -2.834 1.00 0.65 C ATOM 422 O VAL A 28 56.976 -7.794 -2.260 1.00 0.74 O ATOM 423 CB VAL A 28 59.057 -5.594 -3.016 1.00 0.68 C ATOM 424 CG1 VAL A 28 57.573 -5.231 -3.100 1.00 1.10 C ATOM 425 CG2 VAL A 28 59.760 -4.628 -2.064 1.00 1.47 C ATOM 0 H VAL A 28 60.734 -7.004 -4.007 1.00 0.63 H new ATOM 0 HA VAL A 28 59.317 -7.036 -1.401 1.00 0.65 H new ATOM 0 HB VAL A 28 59.487 -5.526 -4.015 1.00 0.68 H new ATOM 0 HG11 VAL A 28 57.468 -4.214 -3.477 1.00 1.10 H new ATOM 0 HG12 VAL A 28 57.067 -5.922 -3.775 1.00 1.10 H new ATOM 0 HG13 VAL A 28 57.125 -5.299 -2.109 1.00 1.10 H new ATOM 0 HG21 VAL A 28 59.641 -3.607 -2.428 1.00 1.47 H new ATOM 0 HG22 VAL A 28 59.321 -4.713 -1.070 1.00 1.47 H new ATOM 0 HG23 VAL A 28 60.821 -4.874 -2.014 1.00 1.47 H new ATOM 435 N LEU A 29 58.210 -8.816 -3.758 1.00 0.92 N ATOM 436 CA LEU A 29 57.087 -9.722 -4.128 1.00 0.99 C ATOM 437 C LEU A 29 56.506 -10.367 -2.869 1.00 0.99 C ATOM 438 O LEU A 29 55.331 -10.666 -2.795 1.00 1.10 O ATOM 439 CB LEU A 29 57.725 -10.786 -5.015 1.00 1.43 C ATOM 440 CG LEU A 29 57.178 -10.667 -6.440 1.00 1.74 C ATOM 441 CD1 LEU A 29 57.213 -9.204 -6.884 1.00 2.11 C ATOM 442 CD2 LEU A 29 58.044 -11.503 -7.386 1.00 2.45 C ATOM 0 H LEU A 29 59.077 -8.965 -4.274 1.00 0.92 H new ATOM 0 HA LEU A 29 56.274 -9.198 -4.631 1.00 0.99 H new ATOM 0 HB2 LEU A 29 58.808 -10.667 -5.020 1.00 1.43 H new ATOM 0 HB3 LEU A 29 57.515 -11.779 -4.617 1.00 1.43 H new ATOM 0 HG LEU A 29 56.150 -11.029 -6.464 1.00 1.74 H new ATOM 0 HD11 LEU A 29 56.823 -9.122 -7.899 1.00 2.11 H new ATOM 0 HD12 LEU A 29 56.600 -8.605 -6.210 1.00 2.11 H new ATOM 0 HD13 LEU A 29 58.240 -8.841 -6.860 1.00 2.11 H new ATOM 0 HD21 LEU A 29 57.657 -11.421 -8.402 1.00 2.45 H new ATOM 0 HD22 LEU A 29 59.071 -11.138 -7.358 1.00 2.45 H new ATOM 0 HD23 LEU A 29 58.022 -12.547 -7.073 1.00 2.45 H new ATOM 454 N GLY A 30 57.326 -10.577 -1.878 1.00 1.16 N ATOM 455 CA GLY A 30 56.832 -11.198 -0.617 1.00 1.58 C ATOM 456 C GLY A 30 56.886 -10.165 0.505 1.00 1.39 C ATOM 457 O GLY A 30 56.693 -10.477 1.664 1.00 1.89 O ATOM 0 H GLY A 30 58.319 -10.345 -1.886 1.00 1.16 H new ATOM 0 HA2 GLY A 30 55.811 -11.556 -0.749 1.00 1.58 H new ATOM 0 HA3 GLY A 30 57.442 -12.064 -0.360 1.00 1.58 H new ATOM 461 N ALA A 31 57.152 -8.932 0.168 1.00 0.90 N ATOM 462 CA ALA A 31 57.222 -7.870 1.213 1.00 0.95 C ATOM 463 C ALA A 31 55.946 -7.874 2.059 1.00 1.15 C ATOM 464 O ALA A 31 55.134 -8.774 1.972 1.00 1.41 O ATOM 465 CB ALA A 31 57.346 -6.558 0.436 1.00 0.97 C ATOM 0 H ALA A 31 57.324 -8.614 -0.786 1.00 0.90 H new ATOM 0 HA ALA A 31 58.057 -8.019 1.898 1.00 0.95 H new ATOM 0 HB1 ALA A 31 57.403 -5.725 1.136 1.00 0.97 H new ATOM 0 HB2 ALA A 31 58.248 -6.581 -0.175 1.00 0.97 H new ATOM 0 HB3 ALA A 31 56.475 -6.432 -0.207 1.00 0.97 H new ATOM 471 N GLU A 32 55.763 -6.874 2.875 1.00 1.35 N ATOM 472 CA GLU A 32 54.541 -6.823 3.726 1.00 1.90 C ATOM 473 C GLU A 32 53.683 -5.613 3.349 1.00 2.05 C ATOM 474 O GLU A 32 52.472 -5.647 3.434 1.00 2.79 O ATOM 475 CB GLU A 32 55.062 -6.688 5.157 1.00 2.37 C ATOM 476 CG GLU A 32 55.802 -7.968 5.553 1.00 2.44 C ATOM 477 CD GLU A 32 57.307 -7.769 5.358 1.00 2.83 C ATOM 478 OE1 GLU A 32 57.705 -6.653 5.069 1.00 3.29 O ATOM 479 OE2 GLU A 32 58.034 -8.738 5.502 1.00 3.24 O ATOM 0 H GLU A 32 56.406 -6.090 2.990 1.00 1.35 H new ATOM 0 HA GLU A 32 53.914 -7.706 3.602 1.00 1.90 H new ATOM 0 HB2 GLU A 32 55.731 -5.830 5.233 1.00 2.37 H new ATOM 0 HB3 GLU A 32 54.233 -6.508 5.842 1.00 2.37 H new ATOM 0 HG2 GLU A 32 55.589 -8.217 6.593 1.00 2.44 H new ATOM 0 HG3 GLU A 32 55.454 -8.804 4.947 1.00 2.44 H new ATOM 486 N ASP A 33 54.302 -4.542 2.933 1.00 1.80 N ATOM 487 CA ASP A 33 53.521 -3.331 2.553 1.00 2.11 C ATOM 488 C ASP A 33 54.238 -2.566 1.437 1.00 1.47 C ATOM 489 O ASP A 33 54.610 -1.421 1.597 1.00 1.80 O ATOM 490 CB ASP A 33 53.458 -2.487 3.825 1.00 3.12 C ATOM 491 CG ASP A 33 51.997 -2.282 4.231 1.00 3.68 C ATOM 492 OD1 ASP A 33 51.236 -1.797 3.410 1.00 4.09 O ATOM 493 OD2 ASP A 33 51.663 -2.612 5.357 1.00 4.12 O ATOM 0 H ASP A 33 55.314 -4.453 2.840 1.00 1.80 H new ATOM 0 HA ASP A 33 52.528 -3.581 2.179 1.00 2.11 H new ATOM 0 HB2 ASP A 33 54.004 -2.981 4.629 1.00 3.12 H new ATOM 0 HB3 ASP A 33 53.939 -1.523 3.658 1.00 3.12 H new ATOM 498 N GLY A 34 54.435 -3.189 0.308 1.00 1.10 N ATOM 499 CA GLY A 34 55.127 -2.495 -0.814 1.00 1.40 C ATOM 500 C GLY A 34 56.439 -1.891 -0.310 1.00 1.17 C ATOM 501 O GLY A 34 56.829 -0.811 -0.709 1.00 1.39 O ATOM 0 H GLY A 34 54.147 -4.148 0.114 1.00 1.10 H new ATOM 0 HA2 GLY A 34 55.325 -3.198 -1.623 1.00 1.40 H new ATOM 0 HA3 GLY A 34 54.487 -1.712 -1.221 1.00 1.40 H new ATOM 505 N SER A 35 57.123 -2.578 0.562 1.00 0.84 N ATOM 506 CA SER A 35 58.411 -2.043 1.090 1.00 0.70 C ATOM 507 C SER A 35 59.349 -3.192 1.456 1.00 0.67 C ATOM 508 O SER A 35 59.051 -4.347 1.227 1.00 0.80 O ATOM 509 CB SER A 35 58.030 -1.243 2.335 1.00 0.75 C ATOM 510 OG SER A 35 56.992 -1.922 3.029 1.00 1.04 O ATOM 0 H SER A 35 56.846 -3.487 0.933 1.00 0.84 H new ATOM 0 HA SER A 35 58.933 -1.428 0.357 1.00 0.70 H new ATOM 0 HB2 SER A 35 58.898 -1.122 2.983 1.00 0.75 H new ATOM 0 HB3 SER A 35 57.701 -0.243 2.052 1.00 0.75 H new ATOM 0 HG SER A 35 56.124 -1.662 2.656 1.00 1.04 H new ATOM 516 N ILE A 36 60.485 -2.885 2.020 1.00 0.69 N ATOM 517 CA ILE A 36 61.443 -3.964 2.394 1.00 0.78 C ATOM 518 C ILE A 36 61.998 -3.706 3.798 1.00 0.71 C ATOM 519 O ILE A 36 62.900 -2.913 3.983 1.00 0.98 O ATOM 520 CB ILE A 36 62.575 -3.914 1.355 1.00 1.00 C ATOM 521 CG1 ILE A 36 62.094 -3.259 0.053 1.00 1.09 C ATOM 522 CG2 ILE A 36 63.033 -5.338 1.047 1.00 1.36 C ATOM 523 CD1 ILE A 36 63.222 -3.285 -0.980 1.00 1.22 C ATOM 0 H ILE A 36 60.791 -1.937 2.238 1.00 0.69 H new ATOM 0 HA ILE A 36 60.961 -4.942 2.405 1.00 0.78 H new ATOM 0 HB ILE A 36 63.396 -3.325 1.764 1.00 1.00 H new ATOM 0 HG12 ILE A 36 61.222 -3.788 -0.332 1.00 1.09 H new ATOM 0 HG13 ILE A 36 61.785 -2.231 0.243 1.00 1.09 H new ATOM 0 HG21 ILE A 36 63.836 -5.311 0.311 1.00 1.36 H new ATOM 0 HG22 ILE A 36 63.395 -5.810 1.961 1.00 1.36 H new ATOM 0 HG23 ILE A 36 62.196 -5.912 0.650 1.00 1.36 H new ATOM 0 HD11 ILE A 36 62.880 -2.820 -1.904 1.00 1.22 H new ATOM 0 HD12 ILE A 36 64.081 -2.737 -0.594 1.00 1.22 H new ATOM 0 HD13 ILE A 36 63.510 -4.317 -1.178 1.00 1.22 H new ATOM 535 N SER A 37 61.464 -4.367 4.788 1.00 0.87 N ATOM 536 CA SER A 37 61.962 -4.158 6.178 1.00 0.87 C ATOM 537 C SER A 37 63.265 -4.932 6.393 1.00 0.76 C ATOM 538 O SER A 37 63.499 -5.951 5.775 1.00 0.87 O ATOM 539 CB SER A 37 60.857 -4.707 7.079 1.00 1.12 C ATOM 540 OG SER A 37 61.419 -5.098 8.326 1.00 1.52 O ATOM 0 H SER A 37 60.705 -5.042 4.695 1.00 0.87 H new ATOM 0 HA SER A 37 62.177 -3.110 6.388 1.00 0.87 H new ATOM 0 HB2 SER A 37 60.089 -3.950 7.235 1.00 1.12 H new ATOM 0 HB3 SER A 37 60.373 -5.559 6.602 1.00 1.12 H new ATOM 0 HG SER A 37 61.796 -4.313 8.775 1.00 1.52 H new ATOM 546 N THR A 38 64.113 -4.460 7.265 1.00 0.71 N ATOM 547 CA THR A 38 65.398 -5.176 7.515 1.00 0.65 C ATOM 548 C THR A 38 65.152 -6.685 7.605 1.00 0.70 C ATOM 549 O THR A 38 66.008 -7.484 7.281 1.00 1.37 O ATOM 550 CB THR A 38 65.911 -4.637 8.851 1.00 0.76 C ATOM 551 OG1 THR A 38 66.900 -5.516 9.367 1.00 1.55 O ATOM 552 CG2 THR A 38 64.751 -4.537 9.836 1.00 1.00 C ATOM 0 H THR A 38 63.973 -3.612 7.814 1.00 0.71 H new ATOM 0 HA THR A 38 66.118 -5.016 6.713 1.00 0.65 H new ATOM 0 HB THR A 38 66.347 -3.649 8.703 1.00 0.76 H new ATOM 0 HG1 THR A 38 67.115 -5.261 10.289 1.00 1.55 H new ATOM 0 HG21 THR A 38 65.115 -4.153 10.789 1.00 1.00 H new ATOM 0 HG22 THR A 38 63.993 -3.862 9.438 1.00 1.00 H new ATOM 0 HG23 THR A 38 64.315 -5.525 9.986 1.00 1.00 H new ATOM 560 N LYS A 39 63.987 -7.080 8.041 1.00 0.60 N ATOM 561 CA LYS A 39 63.685 -8.537 8.148 1.00 0.66 C ATOM 562 C LYS A 39 63.558 -9.153 6.753 1.00 0.64 C ATOM 563 O LYS A 39 63.964 -10.274 6.518 1.00 0.87 O ATOM 564 CB LYS A 39 62.351 -8.612 8.891 1.00 0.81 C ATOM 565 CG LYS A 39 61.778 -10.025 8.772 1.00 1.42 C ATOM 566 CD LYS A 39 61.019 -10.160 7.450 1.00 1.58 C ATOM 567 CE LYS A 39 59.560 -10.529 7.732 1.00 2.15 C ATOM 568 NZ LYS A 39 59.476 -11.992 7.465 1.00 2.80 N ATOM 0 H LYS A 39 63.231 -6.458 8.328 1.00 0.60 H new ATOM 0 HA LYS A 39 64.471 -9.085 8.667 1.00 0.66 H new ATOM 0 HB2 LYS A 39 62.492 -8.353 9.940 1.00 0.81 H new ATOM 0 HB3 LYS A 39 61.650 -7.888 8.475 1.00 0.81 H new ATOM 0 HG2 LYS A 39 62.582 -10.760 8.818 1.00 1.42 H new ATOM 0 HG3 LYS A 39 61.110 -10.230 9.609 1.00 1.42 H new ATOM 0 HD2 LYS A 39 61.067 -9.224 6.894 1.00 1.58 H new ATOM 0 HD3 LYS A 39 61.485 -10.924 6.828 1.00 1.58 H new ATOM 0 HE2 LYS A 39 59.286 -10.299 8.762 1.00 2.15 H new ATOM 0 HE3 LYS A 39 58.880 -9.970 7.089 1.00 2.15 H new ATOM 0 HZ1 LYS A 39 58.504 -12.321 7.636 1.00 2.80 H new ATOM 0 HZ2 LYS A 39 59.736 -12.180 6.476 1.00 2.80 H new ATOM 0 HZ3 LYS A 39 60.129 -12.498 8.096 1.00 2.80 H new ATOM 582 N GLU A 40 62.999 -8.427 5.823 1.00 0.63 N ATOM 583 CA GLU A 40 62.846 -8.971 4.443 1.00 0.68 C ATOM 584 C GLU A 40 63.893 -8.335 3.514 1.00 0.66 C ATOM 585 O GLU A 40 64.309 -8.924 2.537 1.00 0.83 O ATOM 586 CB GLU A 40 61.402 -8.608 4.040 1.00 0.86 C ATOM 587 CG GLU A 40 61.376 -7.701 2.801 1.00 1.05 C ATOM 588 CD GLU A 40 61.759 -8.515 1.564 1.00 1.54 C ATOM 589 OE1 GLU A 40 62.052 -9.689 1.719 1.00 1.92 O ATOM 590 OE2 GLU A 40 61.752 -7.950 0.483 1.00 2.32 O ATOM 0 H GLU A 40 62.642 -7.481 5.959 1.00 0.63 H new ATOM 0 HA GLU A 40 63.008 -10.047 4.379 1.00 0.68 H new ATOM 0 HB2 GLU A 40 60.839 -9.519 3.837 1.00 0.86 H new ATOM 0 HB3 GLU A 40 60.906 -8.106 4.871 1.00 0.86 H new ATOM 0 HG2 GLU A 40 60.383 -7.271 2.673 1.00 1.05 H new ATOM 0 HG3 GLU A 40 62.069 -6.870 2.931 1.00 1.05 H new ATOM 597 N LEU A 41 64.318 -7.139 3.816 1.00 0.73 N ATOM 598 CA LEU A 41 65.335 -6.468 2.955 1.00 0.80 C ATOM 599 C LEU A 41 66.729 -7.026 3.253 1.00 0.72 C ATOM 600 O LEU A 41 67.642 -6.897 2.461 1.00 0.81 O ATOM 601 CB LEU A 41 65.257 -4.988 3.332 1.00 1.10 C ATOM 602 CG LEU A 41 66.466 -4.249 2.755 1.00 1.23 C ATOM 603 CD1 LEU A 41 66.359 -4.207 1.231 1.00 1.94 C ATOM 604 CD2 LEU A 41 66.498 -2.820 3.304 1.00 1.83 C ATOM 0 H LEU A 41 64.006 -6.597 4.621 1.00 0.73 H new ATOM 0 HA LEU A 41 65.149 -6.628 1.893 1.00 0.80 H new ATOM 0 HB2 LEU A 41 64.334 -4.552 2.948 1.00 1.10 H new ATOM 0 HB3 LEU A 41 65.234 -4.879 4.416 1.00 1.10 H new ATOM 0 HG LEU A 41 67.380 -4.769 3.040 1.00 1.23 H new ATOM 0 HD11 LEU A 41 67.220 -3.680 0.820 1.00 1.94 H new ATOM 0 HD12 LEU A 41 66.335 -5.224 0.840 1.00 1.94 H new ATOM 0 HD13 LEU A 41 65.445 -3.686 0.945 1.00 1.94 H new ATOM 0 HD21 LEU A 41 67.359 -2.292 2.894 1.00 1.83 H new ATOM 0 HD22 LEU A 41 65.584 -2.300 3.019 1.00 1.83 H new ATOM 0 HD23 LEU A 41 66.574 -2.849 4.391 1.00 1.83 H new ATOM 616 N GLY A 42 66.899 -7.647 4.388 1.00 0.72 N ATOM 617 CA GLY A 42 68.234 -8.214 4.735 1.00 0.91 C ATOM 618 C GLY A 42 68.733 -9.084 3.580 1.00 0.78 C ATOM 619 O GLY A 42 69.916 -9.163 3.316 1.00 0.84 O ATOM 0 H GLY A 42 66.172 -7.786 5.090 1.00 0.72 H new ATOM 0 HA2 GLY A 42 68.943 -7.410 4.931 1.00 0.91 H new ATOM 0 HA3 GLY A 42 68.164 -8.807 5.647 1.00 0.91 H new ATOM 623 N LYS A 43 67.839 -9.736 2.888 1.00 0.77 N ATOM 624 CA LYS A 43 68.262 -10.601 1.749 1.00 0.86 C ATOM 625 C LYS A 43 68.521 -9.745 0.506 1.00 0.79 C ATOM 626 O LYS A 43 69.262 -10.126 -0.379 1.00 0.99 O ATOM 627 CB LYS A 43 67.085 -11.548 1.514 1.00 0.95 C ATOM 628 CG LYS A 43 67.512 -12.983 1.831 1.00 1.34 C ATOM 629 CD LYS A 43 66.523 -13.604 2.819 1.00 2.13 C ATOM 630 CE LYS A 43 66.742 -15.117 2.876 1.00 2.65 C ATOM 631 NZ LYS A 43 66.155 -15.542 4.178 1.00 2.98 N ATOM 0 H LYS A 43 66.834 -9.707 3.062 1.00 0.77 H new ATOM 0 HA LYS A 43 69.184 -11.143 1.959 1.00 0.86 H new ATOM 0 HB2 LYS A 43 66.242 -11.261 2.143 1.00 0.95 H new ATOM 0 HB3 LYS A 43 66.749 -11.478 0.479 1.00 0.95 H new ATOM 0 HG2 LYS A 43 67.547 -13.574 0.916 1.00 1.34 H new ATOM 0 HG3 LYS A 43 68.517 -12.990 2.253 1.00 1.34 H new ATOM 0 HD2 LYS A 43 66.659 -13.168 3.809 1.00 2.13 H new ATOM 0 HD3 LYS A 43 65.500 -13.385 2.512 1.00 2.13 H new ATOM 0 HE2 LYS A 43 66.254 -15.618 2.040 1.00 2.65 H new ATOM 0 HE3 LYS A 43 67.802 -15.365 2.821 1.00 2.65 H new ATOM 0 HZ1 LYS A 43 66.267 -16.570 4.290 1.00 2.98 H new ATOM 0 HZ2 LYS A 43 66.644 -15.054 4.955 1.00 2.98 H new ATOM 0 HZ3 LYS A 43 65.144 -15.299 4.199 1.00 2.98 H new ATOM 645 N VAL A 44 67.916 -8.591 0.433 1.00 0.72 N ATOM 646 CA VAL A 44 68.128 -7.709 -0.750 1.00 0.93 C ATOM 647 C VAL A 44 69.482 -7.006 -0.647 1.00 0.89 C ATOM 648 O VAL A 44 70.072 -6.621 -1.637 1.00 1.06 O ATOM 649 CB VAL A 44 66.992 -6.690 -0.693 1.00 1.18 C ATOM 650 CG1 VAL A 44 67.275 -5.554 -1.676 1.00 1.72 C ATOM 651 CG2 VAL A 44 65.674 -7.373 -1.067 1.00 1.80 C ATOM 0 H VAL A 44 67.283 -8.220 1.142 1.00 0.72 H new ATOM 0 HA VAL A 44 68.129 -8.267 -1.686 1.00 0.93 H new ATOM 0 HB VAL A 44 66.918 -6.286 0.317 1.00 1.18 H new ATOM 0 HG11 VAL A 44 66.464 -4.827 -1.635 1.00 1.72 H new ATOM 0 HG12 VAL A 44 68.213 -5.067 -1.409 1.00 1.72 H new ATOM 0 HG13 VAL A 44 67.350 -5.957 -2.686 1.00 1.72 H new ATOM 0 HG21 VAL A 44 64.863 -6.646 -1.026 1.00 1.80 H new ATOM 0 HG22 VAL A 44 65.748 -7.778 -2.076 1.00 1.80 H new ATOM 0 HG23 VAL A 44 65.471 -8.182 -0.365 1.00 1.80 H new ATOM 661 N MET A 45 69.979 -6.834 0.547 1.00 0.86 N ATOM 662 CA MET A 45 71.295 -6.155 0.716 1.00 1.06 C ATOM 663 C MET A 45 72.433 -7.124 0.386 1.00 1.08 C ATOM 664 O MET A 45 73.341 -6.802 -0.354 1.00 1.14 O ATOM 665 CB MET A 45 71.347 -5.755 2.190 1.00 1.34 C ATOM 666 CG MET A 45 70.518 -4.489 2.410 1.00 1.88 C ATOM 667 SD MET A 45 71.137 -3.609 3.864 1.00 2.45 S ATOM 668 CE MET A 45 72.389 -2.616 3.015 1.00 3.35 C ATOM 0 H MET A 45 69.531 -7.134 1.413 1.00 0.86 H new ATOM 0 HA MET A 45 71.405 -5.295 0.055 1.00 1.06 H new ATOM 0 HB2 MET A 45 70.963 -6.565 2.810 1.00 1.34 H new ATOM 0 HB3 MET A 45 72.380 -5.583 2.494 1.00 1.34 H new ATOM 0 HG2 MET A 45 70.575 -3.847 1.531 1.00 1.88 H new ATOM 0 HG3 MET A 45 69.468 -4.748 2.548 1.00 1.88 H new ATOM 0 HE1 MET A 45 72.831 -1.909 3.717 1.00 3.35 H new ATOM 0 HE2 MET A 45 73.167 -3.270 2.621 1.00 3.35 H new ATOM 0 HE3 MET A 45 71.925 -2.070 2.194 1.00 3.35 H new ATOM 678 N ARG A 46 72.392 -8.307 0.935 1.00 1.20 N ATOM 679 CA ARG A 46 73.473 -9.295 0.660 1.00 1.46 C ATOM 680 C ARG A 46 73.526 -9.622 -0.834 1.00 1.52 C ATOM 681 O ARG A 46 74.555 -9.994 -1.360 1.00 1.73 O ATOM 682 CB ARG A 46 73.091 -10.536 1.468 1.00 1.74 C ATOM 683 CG ARG A 46 74.314 -11.035 2.240 1.00 1.93 C ATOM 684 CD ARG A 46 75.436 -11.376 1.257 1.00 2.48 C ATOM 685 NE ARG A 46 76.642 -11.576 2.105 1.00 2.64 N ATOM 686 CZ ARG A 46 76.861 -12.735 2.663 1.00 3.08 C ATOM 687 NH1 ARG A 46 77.342 -13.719 1.955 1.00 3.64 N ATOM 688 NH2 ARG A 46 76.600 -12.908 3.930 1.00 3.41 N ATOM 0 H ARG A 46 71.656 -8.632 1.562 1.00 1.20 H new ATOM 0 HA ARG A 46 74.457 -8.916 0.936 1.00 1.46 H new ATOM 0 HB2 ARG A 46 72.282 -10.299 2.159 1.00 1.74 H new ATOM 0 HB3 ARG A 46 72.723 -11.317 0.803 1.00 1.74 H new ATOM 0 HG2 ARG A 46 74.651 -10.272 2.941 1.00 1.93 H new ATOM 0 HG3 ARG A 46 74.052 -11.915 2.828 1.00 1.93 H new ATOM 0 HD2 ARG A 46 75.201 -12.274 0.686 1.00 2.48 H new ATOM 0 HD3 ARG A 46 75.588 -10.572 0.537 1.00 2.48 H new ATOM 0 HE ARG A 46 77.297 -10.808 2.250 1.00 2.64 H new ATOM 0 HH11 ARG A 46 77.547 -13.583 0.965 1.00 3.64 H new ATOM 0 HH12 ARG A 46 77.513 -14.625 2.391 1.00 3.64 H new ATOM 0 HH21 ARG A 46 76.225 -12.137 4.483 1.00 3.41 H new ATOM 0 HH22 ARG A 46 76.771 -13.814 4.367 1.00 3.41 H new ATOM 702 N MET A 47 72.426 -9.485 -1.523 1.00 1.46 N ATOM 703 CA MET A 47 72.426 -9.789 -2.983 1.00 1.73 C ATOM 704 C MET A 47 73.059 -8.626 -3.759 1.00 1.75 C ATOM 705 O MET A 47 73.494 -8.780 -4.883 1.00 2.01 O ATOM 706 CB MET A 47 70.945 -9.979 -3.353 1.00 1.70 C ATOM 707 CG MET A 47 70.316 -8.640 -3.758 1.00 1.96 C ATOM 708 SD MET A 47 70.598 -8.355 -5.523 1.00 1.94 S ATOM 709 CE MET A 47 69.141 -7.326 -5.825 1.00 1.52 C ATOM 0 H MET A 47 71.532 -9.177 -1.141 1.00 1.46 H new ATOM 0 HA MET A 47 73.009 -10.677 -3.230 1.00 1.73 H new ATOM 0 HB2 MET A 47 70.858 -10.691 -4.173 1.00 1.70 H new ATOM 0 HB3 MET A 47 70.404 -10.400 -2.506 1.00 1.70 H new ATOM 0 HG2 MET A 47 69.247 -8.649 -3.546 1.00 1.96 H new ATOM 0 HG3 MET A 47 70.751 -7.829 -3.173 1.00 1.96 H new ATOM 0 HE1 MET A 47 69.386 -6.554 -6.554 1.00 1.52 H new ATOM 0 HE2 MET A 47 68.332 -7.946 -6.211 1.00 1.52 H new ATOM 0 HE3 MET A 47 68.826 -6.858 -4.892 1.00 1.52 H new ATOM 719 N LEU A 48 73.115 -7.467 -3.160 1.00 1.60 N ATOM 720 CA LEU A 48 73.722 -6.295 -3.856 1.00 1.69 C ATOM 721 C LEU A 48 75.221 -6.228 -3.557 1.00 1.68 C ATOM 722 O LEU A 48 75.986 -5.635 -4.292 1.00 1.99 O ATOM 723 CB LEU A 48 73.001 -5.076 -3.278 1.00 1.73 C ATOM 724 CG LEU A 48 71.547 -5.077 -3.749 1.00 1.75 C ATOM 725 CD1 LEU A 48 70.816 -3.870 -3.157 1.00 1.86 C ATOM 726 CD2 LEU A 48 71.509 -4.996 -5.276 1.00 2.15 C ATOM 0 H LEU A 48 72.767 -7.281 -2.219 1.00 1.60 H new ATOM 0 HA LEU A 48 73.616 -6.353 -4.939 1.00 1.69 H new ATOM 0 HB2 LEU A 48 73.042 -5.098 -2.189 1.00 1.73 H new ATOM 0 HB3 LEU A 48 73.498 -4.160 -3.598 1.00 1.73 H new ATOM 0 HG LEU A 48 71.059 -5.994 -3.419 1.00 1.75 H new ATOM 0 HD11 LEU A 48 69.779 -3.872 -3.493 1.00 1.86 H new ATOM 0 HD12 LEU A 48 70.844 -3.925 -2.069 1.00 1.86 H new ATOM 0 HD13 LEU A 48 71.303 -2.952 -3.487 1.00 1.86 H new ATOM 0 HD21 LEU A 48 70.473 -4.997 -5.615 1.00 2.15 H new ATOM 0 HD22 LEU A 48 71.997 -4.078 -5.604 1.00 2.15 H new ATOM 0 HD23 LEU A 48 72.029 -5.855 -5.699 1.00 2.15 H new ATOM 738 N GLY A 49 75.648 -6.836 -2.483 1.00 1.63 N ATOM 739 CA GLY A 49 77.098 -6.810 -2.137 1.00 1.87 C ATOM 740 C GLY A 49 77.375 -5.657 -1.172 1.00 1.54 C ATOM 741 O GLY A 49 78.057 -4.708 -1.506 1.00 1.53 O ATOM 0 H GLY A 49 75.055 -7.349 -1.831 1.00 1.63 H new ATOM 0 HA2 GLY A 49 77.391 -7.756 -1.682 1.00 1.87 H new ATOM 0 HA3 GLY A 49 77.696 -6.693 -3.041 1.00 1.87 H new ATOM 745 N GLN A 50 76.855 -5.728 0.023 1.00 1.37 N ATOM 746 CA GLN A 50 77.095 -4.632 1.004 1.00 1.17 C ATOM 747 C GLN A 50 77.403 -5.210 2.384 1.00 1.24 C ATOM 748 O GLN A 50 77.256 -4.550 3.392 1.00 1.75 O ATOM 749 CB GLN A 50 75.788 -3.839 1.036 1.00 1.29 C ATOM 750 CG GLN A 50 75.924 -2.590 0.165 1.00 1.28 C ATOM 751 CD GLN A 50 74.661 -1.738 0.291 1.00 1.41 C ATOM 752 OE1 GLN A 50 73.844 -1.704 -0.607 1.00 1.89 O ATOM 753 NE2 GLN A 50 74.464 -1.041 1.379 1.00 1.85 N ATOM 0 H GLN A 50 76.276 -6.496 0.362 1.00 1.37 H new ATOM 0 HA GLN A 50 77.946 -4.010 0.726 1.00 1.17 H new ATOM 0 HB2 GLN A 50 74.966 -4.458 0.676 1.00 1.29 H new ATOM 0 HB3 GLN A 50 75.548 -3.556 2.061 1.00 1.29 H new ATOM 0 HG2 GLN A 50 76.796 -2.013 0.472 1.00 1.28 H new ATOM 0 HG3 GLN A 50 76.081 -2.875 -0.875 1.00 1.28 H new ATOM 0 HE21 GLN A 50 75.150 -1.069 2.134 1.00 1.85 H new ATOM 0 HE22 GLN A 50 73.625 -0.469 1.473 1.00 1.85 H new ATOM 762 N ASN A 51 77.830 -6.440 2.426 1.00 1.18 N ATOM 763 CA ASN A 51 78.152 -7.086 3.735 1.00 1.29 C ATOM 764 C ASN A 51 77.136 -6.667 4.803 1.00 1.07 C ATOM 765 O ASN A 51 77.505 -6.239 5.878 1.00 1.45 O ATOM 766 CB ASN A 51 79.549 -6.574 4.094 1.00 1.96 C ATOM 767 CG ASN A 51 80.454 -7.758 4.439 1.00 2.61 C ATOM 768 OD1 ASN A 51 81.076 -7.778 5.481 1.00 3.07 O ATOM 769 ND2 ASN A 51 80.556 -8.753 3.600 1.00 3.29 N ATOM 0 H ASN A 51 77.972 -7.032 1.607 1.00 1.18 H new ATOM 0 HA ASN A 51 78.116 -8.174 3.677 1.00 1.29 H new ATOM 0 HB2 ASN A 51 79.968 -6.014 3.258 1.00 1.96 H new ATOM 0 HB3 ASN A 51 79.490 -5.889 4.940 1.00 1.96 H new ATOM 0 HD21 ASN A 51 81.158 -9.546 3.820 1.00 3.29 H new ATOM 0 HD22 ASN A 51 80.034 -8.737 2.724 1.00 3.29 H new ATOM 776 N PRO A 52 75.881 -6.801 4.465 1.00 1.47 N ATOM 777 CA PRO A 52 74.792 -6.427 5.403 1.00 2.11 C ATOM 778 C PRO A 52 74.696 -7.436 6.550 1.00 1.79 C ATOM 779 O PRO A 52 74.310 -8.571 6.359 1.00 2.07 O ATOM 780 CB PRO A 52 73.538 -6.480 4.536 1.00 2.97 C ATOM 781 CG PRO A 52 73.877 -7.427 3.431 1.00 2.97 C ATOM 782 CD PRO A 52 75.358 -7.307 3.191 1.00 2.03 C ATOM 0 HA PRO A 52 74.948 -5.453 5.867 1.00 2.11 H new ATOM 0 HB2 PRO A 52 72.677 -6.830 5.106 1.00 2.97 H new ATOM 0 HB3 PRO A 52 73.284 -5.494 4.148 1.00 2.97 H new ATOM 0 HG2 PRO A 52 73.611 -8.449 3.703 1.00 2.97 H new ATOM 0 HG3 PRO A 52 73.318 -7.182 2.528 1.00 2.97 H new ATOM 0 HD2 PRO A 52 75.800 -8.269 2.931 1.00 2.03 H new ATOM 0 HD3 PRO A 52 75.576 -6.624 2.370 1.00 2.03 H new ATOM 790 N THR A 53 75.035 -7.029 7.743 1.00 1.42 N ATOM 791 CA THR A 53 74.951 -7.968 8.898 1.00 1.16 C ATOM 792 C THR A 53 73.588 -7.827 9.583 1.00 0.98 C ATOM 793 O THR A 53 72.843 -6.912 9.299 1.00 0.92 O ATOM 794 CB THR A 53 76.077 -7.546 9.847 1.00 1.19 C ATOM 795 OG1 THR A 53 76.648 -6.326 9.397 1.00 1.40 O ATOM 796 CG2 THR A 53 77.153 -8.633 9.879 1.00 1.36 C ATOM 0 H THR A 53 75.365 -6.090 7.968 1.00 1.42 H new ATOM 0 HA THR A 53 75.054 -9.009 8.593 1.00 1.16 H new ATOM 0 HB THR A 53 75.672 -7.407 10.849 1.00 1.19 H new ATOM 0 HG1 THR A 53 77.367 -6.057 10.006 1.00 1.40 H new ATOM 0 HG21 THR A 53 77.954 -8.332 10.554 1.00 1.36 H new ATOM 0 HG22 THR A 53 76.715 -9.568 10.229 1.00 1.36 H new ATOM 0 HG23 THR A 53 77.557 -8.774 8.877 1.00 1.36 H new ATOM 804 N PRO A 54 73.309 -8.746 10.466 1.00 0.99 N ATOM 805 CA PRO A 54 72.021 -8.728 11.201 1.00 1.04 C ATOM 806 C PRO A 54 72.006 -7.592 12.228 1.00 0.93 C ATOM 807 O PRO A 54 70.973 -7.028 12.530 1.00 0.94 O ATOM 808 CB PRO A 54 71.987 -10.086 11.896 1.00 1.19 C ATOM 809 CG PRO A 54 73.421 -10.491 12.023 1.00 1.18 C ATOM 810 CD PRO A 54 74.156 -9.875 10.861 1.00 1.10 C ATOM 0 HA PRO A 54 71.161 -8.563 10.552 1.00 1.04 H new ATOM 0 HB2 PRO A 54 71.508 -10.018 12.873 1.00 1.19 H new ATOM 0 HB3 PRO A 54 71.421 -10.813 11.314 1.00 1.19 H new ATOM 0 HG2 PRO A 54 73.837 -10.146 12.969 1.00 1.18 H new ATOM 0 HG3 PRO A 54 73.518 -11.577 12.009 1.00 1.18 H new ATOM 0 HD2 PRO A 54 75.154 -9.544 11.150 1.00 1.10 H new ATOM 0 HD3 PRO A 54 74.280 -10.586 10.044 1.00 1.10 H new ATOM 818 N GLU A 55 73.144 -7.257 12.767 1.00 0.98 N ATOM 819 CA GLU A 55 73.199 -6.162 13.777 1.00 1.08 C ATOM 820 C GLU A 55 73.274 -4.798 13.085 1.00 0.97 C ATOM 821 O GLU A 55 72.657 -3.842 13.510 1.00 1.01 O ATOM 822 CB GLU A 55 74.476 -6.429 14.575 1.00 1.28 C ATOM 823 CG GLU A 55 74.115 -6.738 16.029 1.00 2.15 C ATOM 824 CD GLU A 55 73.470 -5.507 16.667 1.00 2.57 C ATOM 825 OE1 GLU A 55 72.938 -4.692 15.930 1.00 2.81 O ATOM 826 OE2 GLU A 55 73.520 -5.398 17.881 1.00 3.14 O ATOM 0 H GLU A 55 74.040 -7.694 12.552 1.00 0.98 H new ATOM 0 HA GLU A 55 72.313 -6.143 14.412 1.00 1.08 H new ATOM 0 HB2 GLU A 55 75.021 -7.266 14.139 1.00 1.28 H new ATOM 0 HB3 GLU A 55 75.134 -5.561 14.529 1.00 1.28 H new ATOM 0 HG2 GLU A 55 73.430 -7.585 16.073 1.00 2.15 H new ATOM 0 HG3 GLU A 55 75.009 -7.022 16.584 1.00 2.15 H new ATOM 833 N GLU A 56 74.025 -4.700 12.022 1.00 0.92 N ATOM 834 CA GLU A 56 74.138 -3.395 11.308 1.00 0.94 C ATOM 835 C GLU A 56 72.902 -3.156 10.438 1.00 0.84 C ATOM 836 O GLU A 56 72.656 -2.058 9.979 1.00 0.94 O ATOM 837 CB GLU A 56 75.389 -3.527 10.438 1.00 1.06 C ATOM 838 CG GLU A 56 76.461 -2.558 10.939 1.00 1.60 C ATOM 839 CD GLU A 56 77.776 -3.313 11.141 1.00 1.83 C ATOM 840 OE1 GLU A 56 77.844 -4.107 12.066 1.00 2.08 O ATOM 841 OE2 GLU A 56 78.692 -3.086 10.369 1.00 2.50 O ATOM 0 H GLU A 56 74.564 -5.465 11.617 1.00 0.92 H new ATOM 0 HA GLU A 56 74.207 -2.553 11.997 1.00 0.94 H new ATOM 0 HB2 GLU A 56 75.763 -4.550 10.473 1.00 1.06 H new ATOM 0 HB3 GLU A 56 75.146 -3.312 9.397 1.00 1.06 H new ATOM 0 HG2 GLU A 56 76.600 -1.750 10.221 1.00 1.60 H new ATOM 0 HG3 GLU A 56 76.144 -2.101 11.876 1.00 1.60 H new ATOM 848 N LEU A 57 72.120 -4.175 10.207 1.00 0.73 N ATOM 849 CA LEU A 57 70.901 -4.002 9.367 1.00 0.78 C ATOM 850 C LEU A 57 69.922 -3.040 10.045 1.00 0.80 C ATOM 851 O LEU A 57 69.552 -2.024 9.492 1.00 0.89 O ATOM 852 CB LEU A 57 70.293 -5.400 9.259 1.00 0.85 C ATOM 853 CG LEU A 57 70.247 -5.823 7.790 1.00 0.84 C ATOM 854 CD1 LEU A 57 70.543 -7.319 7.680 1.00 1.30 C ATOM 855 CD2 LEU A 57 68.855 -5.536 7.223 1.00 1.10 C ATOM 0 H LEU A 57 72.272 -5.119 10.563 1.00 0.73 H new ATOM 0 HA LEU A 57 71.131 -3.581 8.388 1.00 0.78 H new ATOM 0 HB2 LEU A 57 70.885 -6.111 9.835 1.00 0.85 H new ATOM 0 HB3 LEU A 57 69.288 -5.405 9.682 1.00 0.85 H new ATOM 0 HG LEU A 57 70.993 -5.263 7.226 1.00 0.84 H new ATOM 0 HD11 LEU A 57 70.510 -7.620 6.633 1.00 1.30 H new ATOM 0 HD12 LEU A 57 71.533 -7.525 8.086 1.00 1.30 H new ATOM 0 HD13 LEU A 57 69.797 -7.880 8.243 1.00 1.30 H new ATOM 0 HD21 LEU A 57 68.820 -5.837 6.176 1.00 1.10 H new ATOM 0 HD22 LEU A 57 68.110 -6.097 7.787 1.00 1.10 H new ATOM 0 HD23 LEU A 57 68.643 -4.470 7.302 1.00 1.10 H new ATOM 867 N GLN A 58 69.499 -3.352 11.240 1.00 0.81 N ATOM 868 CA GLN A 58 68.545 -2.451 11.951 1.00 0.95 C ATOM 869 C GLN A 58 69.142 -1.047 12.076 1.00 0.99 C ATOM 870 O GLN A 58 68.497 -0.061 11.784 1.00 1.13 O ATOM 871 CB GLN A 58 68.360 -3.079 13.333 1.00 1.09 C ATOM 872 CG GLN A 58 67.295 -2.301 14.108 1.00 1.25 C ATOM 873 CD GLN A 58 65.909 -2.844 13.758 1.00 1.41 C ATOM 874 OE1 GLN A 58 65.372 -2.537 12.608 1.00 1.97 O flip ATOM 875 NE2 GLN A 58 65.305 -3.553 14.538 1.00 1.74 N flip ATOM 0 H GLN A 58 69.772 -4.190 11.754 1.00 0.81 H new ATOM 0 HA GLN A 58 67.598 -2.350 11.420 1.00 0.95 H new ATOM 0 HB2 GLN A 58 68.062 -4.123 13.233 1.00 1.09 H new ATOM 0 HB3 GLN A 58 69.303 -3.067 13.879 1.00 1.09 H new ATOM 0 HG2 GLN A 58 67.472 -2.391 15.180 1.00 1.25 H new ATOM 0 HG3 GLN A 58 67.354 -1.241 13.863 1.00 1.25 H new ATOM 0 HE21 GLN A 58 65.723 -3.794 15.437 1.00 1.74 H new ATOM 0 HE22 GLN A 58 64.380 -3.907 14.294 1.00 1.74 H new ATOM 884 N GLU A 59 70.370 -0.952 12.506 1.00 0.97 N ATOM 885 CA GLU A 59 71.010 0.386 12.648 1.00 1.14 C ATOM 886 C GLU A 59 70.920 1.154 11.326 1.00 1.11 C ATOM 887 O GLU A 59 70.443 2.271 11.278 1.00 1.18 O ATOM 888 CB GLU A 59 72.468 0.093 13.005 1.00 1.23 C ATOM 889 CG GLU A 59 72.544 -0.462 14.429 1.00 1.60 C ATOM 890 CD GLU A 59 73.679 0.228 15.188 1.00 2.19 C ATOM 891 OE1 GLU A 59 73.519 1.389 15.527 1.00 2.77 O ATOM 892 OE2 GLU A 59 74.690 -0.416 15.418 1.00 2.75 O ATOM 0 H GLU A 59 70.958 -1.744 12.765 1.00 0.97 H new ATOM 0 HA GLU A 59 70.524 1.001 13.406 1.00 1.14 H new ATOM 0 HB2 GLU A 59 72.889 -0.625 12.301 1.00 1.23 H new ATOM 0 HB3 GLU A 59 73.063 1.003 12.926 1.00 1.23 H new ATOM 0 HG2 GLU A 59 71.597 -0.300 14.944 1.00 1.60 H new ATOM 0 HG3 GLU A 59 72.712 -1.539 14.402 1.00 1.60 H new ATOM 899 N MET A 60 71.371 0.563 10.254 1.00 1.11 N ATOM 900 CA MET A 60 71.307 1.261 8.937 1.00 1.18 C ATOM 901 C MET A 60 69.930 1.902 8.750 1.00 1.13 C ATOM 902 O MET A 60 69.801 3.107 8.669 1.00 1.25 O ATOM 903 CB MET A 60 71.536 0.164 7.895 1.00 1.22 C ATOM 904 CG MET A 60 72.883 0.390 7.204 1.00 1.62 C ATOM 905 SD MET A 60 72.663 0.293 5.409 1.00 1.82 S ATOM 906 CE MET A 60 74.237 1.060 4.948 1.00 2.02 C ATOM 0 H MET A 60 71.780 -0.371 10.232 1.00 1.11 H new ATOM 0 HA MET A 60 72.044 2.059 8.854 1.00 1.18 H new ATOM 0 HB2 MET A 60 71.520 -0.815 8.373 1.00 1.22 H new ATOM 0 HB3 MET A 60 70.732 0.173 7.159 1.00 1.22 H new ATOM 0 HG2 MET A 60 73.287 1.364 7.480 1.00 1.62 H new ATOM 0 HG3 MET A 60 73.603 -0.358 7.534 1.00 1.62 H new ATOM 0 HE1 MET A 60 74.047 2.022 4.472 1.00 2.02 H new ATOM 0 HE2 MET A 60 74.844 1.210 5.841 1.00 2.02 H new ATOM 0 HE3 MET A 60 74.769 0.410 4.253 1.00 2.02 H new ATOM 916 N ILE A 61 68.899 1.105 8.686 1.00 1.04 N ATOM 917 CA ILE A 61 67.530 1.669 8.509 1.00 1.11 C ATOM 918 C ILE A 61 67.179 2.562 9.704 1.00 1.23 C ATOM 919 O ILE A 61 66.830 3.715 9.548 1.00 1.40 O ATOM 920 CB ILE A 61 66.607 0.447 8.440 1.00 1.13 C ATOM 921 CG1 ILE A 61 66.582 -0.085 7.006 1.00 1.17 C ATOM 922 CG2 ILE A 61 65.185 0.835 8.854 1.00 1.36 C ATOM 923 CD1 ILE A 61 67.113 -1.518 6.982 1.00 1.14 C ATOM 0 H ILE A 61 68.945 0.088 8.749 1.00 1.04 H new ATOM 0 HA ILE A 61 67.439 2.289 7.617 1.00 1.11 H new ATOM 0 HB ILE A 61 66.981 -0.320 9.119 1.00 1.13 H new ATOM 0 HG12 ILE A 61 65.565 -0.057 6.614 1.00 1.17 H new ATOM 0 HG13 ILE A 61 67.190 0.550 6.361 1.00 1.17 H new ATOM 0 HG21 ILE A 61 64.539 -0.041 8.801 1.00 1.36 H new ATOM 0 HG22 ILE A 61 65.195 1.217 9.875 1.00 1.36 H new ATOM 0 HG23 ILE A 61 64.808 1.605 8.182 1.00 1.36 H new ATOM 0 HD11 ILE A 61 67.095 -1.896 5.960 1.00 1.14 H new ATOM 0 HD12 ILE A 61 68.137 -1.533 7.356 1.00 1.14 H new ATOM 0 HD13 ILE A 61 66.487 -2.149 7.613 1.00 1.14 H new ATOM 935 N ASP A 62 67.270 2.038 10.896 1.00 1.23 N ATOM 936 CA ASP A 62 66.943 2.859 12.096 1.00 1.43 C ATOM 937 C ASP A 62 67.625 4.226 12.000 1.00 1.48 C ATOM 938 O ASP A 62 67.189 5.193 12.593 1.00 1.67 O ATOM 939 CB ASP A 62 67.494 2.065 13.282 1.00 1.51 C ATOM 940 CG ASP A 62 67.148 2.787 14.585 1.00 1.54 C ATOM 941 OD1 ASP A 62 66.363 3.719 14.533 1.00 1.79 O ATOM 942 OD2 ASP A 62 67.674 2.393 15.614 1.00 2.13 O ATOM 0 H ASP A 62 67.556 1.078 11.090 1.00 1.23 H new ATOM 0 HA ASP A 62 65.873 3.044 12.193 1.00 1.43 H new ATOM 0 HB2 ASP A 62 67.072 1.060 13.288 1.00 1.51 H new ATOM 0 HB3 ASP A 62 68.575 1.957 13.190 1.00 1.51 H new ATOM 947 N GLU A 63 68.693 4.313 11.254 1.00 1.41 N ATOM 948 CA GLU A 63 69.404 5.617 11.116 1.00 1.52 C ATOM 949 C GLU A 63 68.899 6.362 9.878 1.00 1.47 C ATOM 950 O GLU A 63 68.397 7.465 9.968 1.00 1.80 O ATOM 951 CB GLU A 63 70.879 5.245 10.958 1.00 1.55 C ATOM 952 CG GLU A 63 71.429 4.756 12.299 1.00 2.11 C ATOM 953 CD GLU A 63 71.979 5.945 13.090 1.00 2.26 C ATOM 954 OE1 GLU A 63 72.709 6.730 12.507 1.00 2.93 O ATOM 955 OE2 GLU A 63 71.662 6.049 14.263 1.00 2.32 O ATOM 0 H GLU A 63 69.104 3.538 10.734 1.00 1.41 H new ATOM 0 HA GLU A 63 69.240 6.274 11.970 1.00 1.52 H new ATOM 0 HB2 GLU A 63 70.990 4.467 10.202 1.00 1.55 H new ATOM 0 HB3 GLU A 63 71.448 6.108 10.613 1.00 1.55 H new ATOM 0 HG2 GLU A 63 70.642 4.260 12.868 1.00 2.11 H new ATOM 0 HG3 GLU A 63 72.216 4.020 12.135 1.00 2.11 H new ATOM 962 N VAL A 64 69.024 5.767 8.723 1.00 1.33 N ATOM 963 CA VAL A 64 68.547 6.442 7.481 1.00 1.29 C ATOM 964 C VAL A 64 67.023 6.581 7.509 1.00 1.21 C ATOM 965 O VAL A 64 66.452 7.412 6.831 1.00 1.50 O ATOM 966 CB VAL A 64 68.981 5.521 6.341 1.00 1.40 C ATOM 967 CG1 VAL A 64 70.451 5.139 6.527 1.00 1.69 C ATOM 968 CG2 VAL A 64 68.120 4.257 6.354 1.00 1.31 C ATOM 0 H VAL A 64 69.435 4.844 8.585 1.00 1.33 H new ATOM 0 HA VAL A 64 68.955 7.447 7.372 1.00 1.29 H new ATOM 0 HB VAL A 64 68.857 6.036 5.388 1.00 1.40 H new ATOM 0 HG11 VAL A 64 70.762 4.482 5.715 1.00 1.69 H new ATOM 0 HG12 VAL A 64 71.065 6.040 6.520 1.00 1.69 H new ATOM 0 HG13 VAL A 64 70.575 4.623 7.479 1.00 1.69 H new ATOM 0 HG21 VAL A 64 68.428 3.599 5.542 1.00 1.31 H new ATOM 0 HG22 VAL A 64 68.245 3.741 7.306 1.00 1.31 H new ATOM 0 HG23 VAL A 64 67.073 4.529 6.223 1.00 1.31 H new ATOM 978 N ASP A 65 66.360 5.773 8.290 1.00 1.27 N ATOM 979 CA ASP A 65 64.873 5.857 8.367 1.00 1.38 C ATOM 980 C ASP A 65 64.456 7.069 9.203 1.00 2.07 C ATOM 981 O ASP A 65 64.657 7.107 10.400 1.00 2.61 O ATOM 982 CB ASP A 65 64.439 4.559 9.048 1.00 1.38 C ATOM 983 CG ASP A 65 62.925 4.388 8.908 1.00 1.66 C ATOM 984 OD1 ASP A 65 62.286 5.311 8.430 1.00 1.47 O ATOM 985 OD2 ASP A 65 62.431 3.337 9.280 1.00 2.59 O ATOM 0 H ASP A 65 66.784 5.057 8.879 1.00 1.27 H new ATOM 0 HA ASP A 65 64.413 5.975 7.386 1.00 1.38 H new ATOM 0 HB2 ASP A 65 64.954 3.710 8.598 1.00 1.38 H new ATOM 0 HB3 ASP A 65 64.717 4.579 10.102 1.00 1.38 H new ATOM 990 N GLU A 66 63.879 8.061 8.582 1.00 2.65 N ATOM 991 CA GLU A 66 63.452 9.270 9.343 1.00 3.74 C ATOM 992 C GLU A 66 62.396 8.897 10.387 1.00 4.00 C ATOM 993 O GLU A 66 62.101 9.660 11.284 1.00 4.93 O ATOM 994 CB GLU A 66 62.862 10.209 8.292 1.00 4.58 C ATOM 995 CG GLU A 66 63.996 10.911 7.541 1.00 5.25 C ATOM 996 CD GLU A 66 63.410 11.791 6.436 1.00 6.17 C ATOM 997 OE1 GLU A 66 62.580 12.628 6.750 1.00 6.61 O ATOM 998 OE2 GLU A 66 63.804 11.614 5.294 1.00 6.67 O ATOM 0 H GLU A 66 63.685 8.087 7.581 1.00 2.65 H new ATOM 0 HA GLU A 66 64.279 9.731 9.884 1.00 3.74 H new ATOM 0 HB2 GLU A 66 62.242 9.647 7.593 1.00 4.58 H new ATOM 0 HB3 GLU A 66 62.216 10.946 8.769 1.00 4.58 H new ATOM 0 HG2 GLU A 66 64.582 11.518 8.231 1.00 5.25 H new ATOM 0 HG3 GLU A 66 64.673 10.173 7.112 1.00 5.25 H new ATOM 1005 N ASP A 67 61.824 7.729 10.278 1.00 3.32 N ATOM 1006 CA ASP A 67 60.787 7.310 11.266 1.00 3.69 C ATOM 1007 C ASP A 67 61.250 6.062 12.022 1.00 3.25 C ATOM 1008 O ASP A 67 60.549 5.539 12.864 1.00 3.49 O ATOM 1009 CB ASP A 67 59.545 6.999 10.430 1.00 3.68 C ATOM 1010 CG ASP A 67 59.944 6.152 9.221 1.00 3.08 C ATOM 1011 OD1 ASP A 67 60.101 4.954 9.387 1.00 2.33 O ATOM 1012 OD2 ASP A 67 60.085 6.716 8.148 1.00 3.83 O ATOM 0 H ASP A 67 62.029 7.046 9.548 1.00 3.32 H new ATOM 0 HA ASP A 67 60.594 8.080 12.012 1.00 3.69 H new ATOM 0 HB2 ASP A 67 58.811 6.466 11.034 1.00 3.68 H new ATOM 0 HB3 ASP A 67 59.075 7.925 10.100 1.00 3.68 H new ATOM 1017 N GLY A 68 62.428 5.582 11.729 1.00 2.98 N ATOM 1018 CA GLY A 68 62.935 4.368 12.431 1.00 3.17 C ATOM 1019 C GLY A 68 61.822 3.322 12.511 1.00 2.42 C ATOM 1020 O GLY A 68 61.508 2.816 13.571 1.00 3.05 O ATOM 0 H GLY A 68 63.061 5.978 11.034 1.00 2.98 H new ATOM 0 HA2 GLY A 68 63.794 3.960 11.899 1.00 3.17 H new ATOM 0 HA3 GLY A 68 63.275 4.630 13.433 1.00 3.17 H new ATOM 1024 N SER A 69 61.222 2.992 11.400 1.00 1.46 N ATOM 1025 CA SER A 69 60.129 1.977 11.415 1.00 1.52 C ATOM 1026 C SER A 69 60.667 0.610 10.981 1.00 1.64 C ATOM 1027 O SER A 69 59.977 -0.387 11.044 1.00 2.49 O ATOM 1028 CB SER A 69 59.097 2.489 10.411 1.00 2.44 C ATOM 1029 OG SER A 69 59.712 2.632 9.138 1.00 2.71 O ATOM 0 H SER A 69 61.441 3.381 10.483 1.00 1.46 H new ATOM 0 HA SER A 69 59.701 1.848 12.409 1.00 1.52 H new ATOM 0 HB2 SER A 69 58.259 1.795 10.347 1.00 2.44 H new ATOM 0 HB3 SER A 69 58.694 3.446 10.742 1.00 2.44 H new ATOM 0 HG SER A 69 59.714 3.577 8.880 1.00 2.71 H new ATOM 1035 N GLY A 70 61.894 0.558 10.539 1.00 1.28 N ATOM 1036 CA GLY A 70 62.473 -0.744 10.103 1.00 1.43 C ATOM 1037 C GLY A 70 61.939 -1.101 8.716 1.00 1.29 C ATOM 1038 O GLY A 70 61.898 -2.254 8.333 1.00 1.59 O ATOM 0 H GLY A 70 62.520 1.360 10.461 1.00 1.28 H new ATOM 0 HA2 GLY A 70 63.561 -0.681 10.080 1.00 1.43 H new ATOM 0 HA3 GLY A 70 62.214 -1.526 10.816 1.00 1.43 H new ATOM 1042 N THR A 71 61.526 -0.122 7.958 1.00 0.89 N ATOM 1043 CA THR A 71 60.993 -0.410 6.595 1.00 0.79 C ATOM 1044 C THR A 71 61.681 0.481 5.557 1.00 0.76 C ATOM 1045 O THR A 71 61.854 1.667 5.759 1.00 0.83 O ATOM 1046 CB THR A 71 59.501 -0.086 6.678 1.00 0.84 C ATOM 1047 OG1 THR A 71 59.332 1.261 7.096 1.00 1.45 O ATOM 1048 CG2 THR A 71 58.829 -1.022 7.683 1.00 1.08 C ATOM 0 H THR A 71 61.534 0.863 8.222 1.00 0.89 H new ATOM 0 HA THR A 71 61.170 -1.442 6.292 1.00 0.79 H new ATOM 0 HB THR A 71 59.045 -0.222 5.697 1.00 0.84 H new ATOM 0 HG1 THR A 71 59.520 1.332 8.055 1.00 1.45 H new ATOM 0 HG21 THR A 71 57.766 -0.790 7.741 1.00 1.08 H new ATOM 0 HG22 THR A 71 58.958 -2.055 7.361 1.00 1.08 H new ATOM 0 HG23 THR A 71 59.284 -0.889 8.665 1.00 1.08 H new ATOM 1056 N VAL A 72 62.072 -0.082 4.448 1.00 0.73 N ATOM 1057 CA VAL A 72 62.748 0.730 3.396 1.00 0.77 C ATOM 1058 C VAL A 72 61.910 0.736 2.116 1.00 0.80 C ATOM 1059 O VAL A 72 61.571 -0.301 1.580 1.00 1.00 O ATOM 1060 CB VAL A 72 64.087 0.030 3.158 1.00 0.85 C ATOM 1061 CG1 VAL A 72 64.691 0.511 1.839 1.00 1.13 C ATOM 1062 CG2 VAL A 72 65.044 0.358 4.306 1.00 1.13 C ATOM 0 H VAL A 72 61.953 -1.070 4.224 1.00 0.73 H new ATOM 0 HA VAL A 72 62.879 1.770 3.695 1.00 0.77 H new ATOM 0 HB VAL A 72 63.928 -1.047 3.111 1.00 0.85 H new ATOM 0 HG11 VAL A 72 65.645 0.011 1.672 1.00 1.13 H new ATOM 0 HG12 VAL A 72 64.010 0.277 1.020 1.00 1.13 H new ATOM 0 HG13 VAL A 72 64.849 1.589 1.883 1.00 1.13 H new ATOM 0 HG21 VAL A 72 65.999 -0.140 4.138 1.00 1.13 H new ATOM 0 HG22 VAL A 72 65.200 1.436 4.353 1.00 1.13 H new ATOM 0 HG23 VAL A 72 64.616 0.013 5.247 1.00 1.13 H new ATOM 1072 N ASP A 73 61.572 1.895 1.620 1.00 0.77 N ATOM 1073 CA ASP A 73 60.757 1.960 0.376 1.00 0.83 C ATOM 1074 C ASP A 73 61.605 2.482 -0.788 1.00 0.87 C ATOM 1075 O ASP A 73 62.811 2.593 -0.690 1.00 0.87 O ATOM 1076 CB ASP A 73 59.623 2.937 0.693 1.00 0.85 C ATOM 1077 CG ASP A 73 60.208 4.243 1.232 1.00 1.80 C ATOM 1078 OD1 ASP A 73 60.469 4.305 2.423 1.00 2.47 O ATOM 1079 OD2 ASP A 73 60.386 5.158 0.447 1.00 2.57 O ATOM 0 H ASP A 73 61.825 2.798 2.022 1.00 0.77 H new ATOM 0 HA ASP A 73 60.380 0.981 0.080 1.00 0.83 H new ATOM 0 HB2 ASP A 73 59.036 3.133 -0.204 1.00 0.85 H new ATOM 0 HB3 ASP A 73 58.947 2.499 1.427 1.00 0.85 H new ATOM 1084 N PHE A 74 60.981 2.800 -1.888 1.00 0.94 N ATOM 1085 CA PHE A 74 61.744 3.313 -3.061 1.00 0.98 C ATOM 1086 C PHE A 74 62.775 4.357 -2.615 1.00 0.86 C ATOM 1087 O PHE A 74 63.820 4.505 -3.216 1.00 0.83 O ATOM 1088 CB PHE A 74 60.683 3.947 -3.965 1.00 1.12 C ATOM 1089 CG PHE A 74 61.338 4.893 -4.943 1.00 1.33 C ATOM 1090 CD1 PHE A 74 62.592 4.586 -5.483 1.00 2.22 C ATOM 1091 CD2 PHE A 74 60.690 6.079 -5.307 1.00 1.97 C ATOM 1092 CE1 PHE A 74 63.199 5.465 -6.388 1.00 3.01 C ATOM 1093 CE2 PHE A 74 61.296 6.959 -6.213 1.00 2.84 C ATOM 1094 CZ PHE A 74 62.551 6.651 -6.753 1.00 3.18 C ATOM 0 H PHE A 74 59.973 2.727 -2.026 1.00 0.94 H new ATOM 0 HA PHE A 74 62.301 2.527 -3.571 1.00 0.98 H new ATOM 0 HB2 PHE A 74 60.142 3.170 -4.505 1.00 1.12 H new ATOM 0 HB3 PHE A 74 59.952 4.484 -3.361 1.00 1.12 H new ATOM 0 HD1 PHE A 74 63.092 3.671 -5.202 1.00 2.22 H new ATOM 0 HD2 PHE A 74 59.723 6.316 -4.889 1.00 1.97 H new ATOM 0 HE1 PHE A 74 64.167 5.228 -6.804 1.00 3.01 H new ATOM 0 HE2 PHE A 74 60.796 7.874 -6.495 1.00 2.84 H new ATOM 0 HZ PHE A 74 63.019 7.329 -7.451 1.00 3.18 H new ATOM 1104 N ASP A 75 62.489 5.083 -1.569 1.00 0.83 N ATOM 1105 CA ASP A 75 63.456 6.117 -1.095 1.00 0.76 C ATOM 1106 C ASP A 75 64.505 5.488 -0.173 1.00 0.69 C ATOM 1107 O ASP A 75 65.674 5.431 -0.496 1.00 0.65 O ATOM 1108 CB ASP A 75 62.607 7.133 -0.329 1.00 0.81 C ATOM 1109 CG ASP A 75 62.514 8.431 -1.135 1.00 0.99 C ATOM 1110 OD1 ASP A 75 62.005 8.383 -2.243 1.00 1.49 O ATOM 1111 OD2 ASP A 75 62.955 9.451 -0.630 1.00 1.57 O ATOM 0 H ASP A 75 61.631 5.006 -1.023 1.00 0.83 H new ATOM 0 HA ASP A 75 64.000 6.578 -1.920 1.00 0.76 H new ATOM 0 HB2 ASP A 75 61.610 6.730 -0.152 1.00 0.81 H new ATOM 0 HB3 ASP A 75 63.049 7.330 0.648 1.00 0.81 H new ATOM 1116 N GLU A 76 64.097 5.016 0.973 1.00 0.77 N ATOM 1117 CA GLU A 76 65.076 4.396 1.914 1.00 0.78 C ATOM 1118 C GLU A 76 65.982 3.416 1.164 1.00 0.70 C ATOM 1119 O GLU A 76 67.119 3.200 1.532 1.00 0.70 O ATOM 1120 CB GLU A 76 64.225 3.649 2.943 1.00 0.95 C ATOM 1121 CG GLU A 76 63.241 4.618 3.599 1.00 1.51 C ATOM 1122 CD GLU A 76 62.660 3.977 4.861 1.00 1.45 C ATOM 1123 OE1 GLU A 76 63.434 3.634 5.739 1.00 1.94 O ATOM 1124 OE2 GLU A 76 61.448 3.841 4.927 1.00 1.72 O ATOM 0 H GLU A 76 63.131 5.032 1.299 1.00 0.77 H new ATOM 0 HA GLU A 76 65.722 5.139 2.381 1.00 0.78 H new ATOM 0 HB2 GLU A 76 63.683 2.837 2.460 1.00 0.95 H new ATOM 0 HB3 GLU A 76 64.866 3.198 3.701 1.00 0.95 H new ATOM 0 HG2 GLU A 76 63.746 5.551 3.851 1.00 1.51 H new ATOM 0 HG3 GLU A 76 62.440 4.867 2.903 1.00 1.51 H new ATOM 1131 N PHE A 77 65.481 2.815 0.122 1.00 0.72 N ATOM 1132 CA PHE A 77 66.309 1.841 -0.648 1.00 0.73 C ATOM 1133 C PHE A 77 67.563 2.519 -1.209 1.00 0.67 C ATOM 1134 O PHE A 77 68.672 2.201 -0.829 1.00 0.69 O ATOM 1135 CB PHE A 77 65.406 1.362 -1.786 1.00 0.84 C ATOM 1136 CG PHE A 77 65.923 0.044 -2.314 1.00 0.97 C ATOM 1137 CD1 PHE A 77 66.143 -1.024 -1.436 1.00 1.32 C ATOM 1138 CD2 PHE A 77 66.184 -0.109 -3.680 1.00 1.83 C ATOM 1139 CE1 PHE A 77 66.622 -2.245 -1.924 1.00 1.48 C ATOM 1140 CE2 PHE A 77 66.664 -1.330 -4.169 1.00 2.03 C ATOM 1141 CZ PHE A 77 66.883 -2.398 -3.291 1.00 1.46 C ATOM 0 H PHE A 77 64.534 2.955 -0.231 1.00 0.72 H new ATOM 0 HA PHE A 77 66.653 1.017 -0.022 1.00 0.73 H new ATOM 0 HB2 PHE A 77 64.382 1.247 -1.429 1.00 0.84 H new ATOM 0 HB3 PHE A 77 65.384 2.103 -2.585 1.00 0.84 H new ATOM 0 HD1 PHE A 77 65.943 -0.906 -0.381 1.00 1.32 H new ATOM 0 HD2 PHE A 77 66.015 0.715 -4.357 1.00 1.83 H new ATOM 0 HE1 PHE A 77 66.790 -3.069 -1.246 1.00 1.48 H new ATOM 0 HE2 PHE A 77 66.865 -1.448 -5.224 1.00 2.03 H new ATOM 0 HZ PHE A 77 67.253 -3.340 -3.668 1.00 1.46 H new ATOM 1151 N LEU A 78 67.399 3.444 -2.115 1.00 0.66 N ATOM 1152 CA LEU A 78 68.588 4.133 -2.702 1.00 0.68 C ATOM 1153 C LEU A 78 69.330 4.930 -1.626 1.00 0.62 C ATOM 1154 O LEU A 78 70.523 5.142 -1.711 1.00 0.64 O ATOM 1155 CB LEU A 78 68.022 5.070 -3.771 1.00 0.77 C ATOM 1156 CG LEU A 78 67.064 4.301 -4.688 1.00 0.96 C ATOM 1157 CD1 LEU A 78 66.813 5.117 -5.957 1.00 1.55 C ATOM 1158 CD2 LEU A 78 67.682 2.954 -5.069 1.00 1.41 C ATOM 0 H LEU A 78 66.496 3.753 -2.475 1.00 0.66 H new ATOM 0 HA LEU A 78 69.305 3.426 -3.120 1.00 0.68 H new ATOM 0 HB2 LEU A 78 67.498 5.900 -3.298 1.00 0.77 H new ATOM 0 HB3 LEU A 78 68.834 5.499 -4.358 1.00 0.77 H new ATOM 0 HG LEU A 78 66.123 4.132 -4.165 1.00 0.96 H new ATOM 0 HD11 LEU A 78 66.132 4.572 -6.611 1.00 1.55 H new ATOM 0 HD12 LEU A 78 66.371 6.077 -5.691 1.00 1.55 H new ATOM 0 HD13 LEU A 78 67.757 5.284 -6.475 1.00 1.55 H new ATOM 0 HD21 LEU A 78 66.998 2.411 -5.721 1.00 1.41 H new ATOM 0 HD22 LEU A 78 68.624 3.121 -5.591 1.00 1.41 H new ATOM 0 HD23 LEU A 78 67.865 2.370 -4.167 1.00 1.41 H new ATOM 1170 N VAL A 79 68.636 5.375 -0.615 1.00 0.59 N ATOM 1171 CA VAL A 79 69.311 6.158 0.460 1.00 0.61 C ATOM 1172 C VAL A 79 70.316 5.274 1.204 1.00 0.63 C ATOM 1173 O VAL A 79 71.208 5.758 1.872 1.00 0.68 O ATOM 1174 CB VAL A 79 68.186 6.593 1.397 1.00 0.63 C ATOM 1175 CG1 VAL A 79 68.765 7.436 2.534 1.00 0.73 C ATOM 1176 CG2 VAL A 79 67.168 7.426 0.615 1.00 0.70 C ATOM 0 H VAL A 79 67.634 5.231 -0.486 1.00 0.59 H new ATOM 0 HA VAL A 79 69.866 7.009 0.066 1.00 0.61 H new ATOM 0 HB VAL A 79 67.697 5.711 1.811 1.00 0.63 H new ATOM 0 HG11 VAL A 79 67.962 7.746 3.202 1.00 0.73 H new ATOM 0 HG12 VAL A 79 69.493 6.845 3.091 1.00 0.73 H new ATOM 0 HG13 VAL A 79 69.254 8.318 2.120 1.00 0.73 H new ATOM 0 HG21 VAL A 79 66.364 7.738 1.282 1.00 0.70 H new ATOM 0 HG22 VAL A 79 67.659 8.307 0.202 1.00 0.70 H new ATOM 0 HG23 VAL A 79 66.755 6.827 -0.197 1.00 0.70 H new ATOM 1186 N MET A 80 70.175 3.981 1.095 1.00 0.65 N ATOM 1187 CA MET A 80 71.120 3.066 1.797 1.00 0.72 C ATOM 1188 C MET A 80 72.490 3.082 1.111 1.00 0.71 C ATOM 1189 O MET A 80 73.466 3.542 1.669 1.00 0.76 O ATOM 1190 CB MET A 80 70.484 1.680 1.687 1.00 0.80 C ATOM 1191 CG MET A 80 69.380 1.539 2.737 1.00 1.12 C ATOM 1192 SD MET A 80 68.223 0.245 2.225 1.00 2.17 S ATOM 1193 CE MET A 80 69.066 -1.140 3.030 1.00 2.77 C ATOM 0 H MET A 80 69.447 3.519 0.551 1.00 0.65 H new ATOM 0 HA MET A 80 71.283 3.362 2.833 1.00 0.72 H new ATOM 0 HB2 MET A 80 70.071 1.536 0.689 1.00 0.80 H new ATOM 0 HB3 MET A 80 71.240 0.909 1.833 1.00 0.80 H new ATOM 0 HG2 MET A 80 69.814 1.291 3.706 1.00 1.12 H new ATOM 0 HG3 MET A 80 68.854 2.486 2.856 1.00 1.12 H new ATOM 0 HE1 MET A 80 69.038 -2.012 2.377 1.00 2.77 H new ATOM 0 HE2 MET A 80 70.103 -0.869 3.230 1.00 2.77 H new ATOM 0 HE3 MET A 80 68.565 -1.374 3.969 1.00 2.77 H new ATOM 1203 N MET A 81 72.569 2.580 -0.092 1.00 0.69 N ATOM 1204 CA MET A 81 73.883 2.568 -0.806 1.00 0.74 C ATOM 1205 C MET A 81 74.606 3.902 -0.606 1.00 0.75 C ATOM 1206 O MET A 81 75.814 3.950 -0.483 1.00 0.82 O ATOM 1207 CB MET A 81 73.577 2.342 -2.297 1.00 0.73 C ATOM 1208 CG MET A 81 72.242 2.985 -2.696 1.00 0.89 C ATOM 1209 SD MET A 81 71.113 1.716 -3.336 1.00 1.41 S ATOM 1210 CE MET A 81 71.302 0.486 -2.016 1.00 1.21 C ATOM 0 H MET A 81 71.787 2.180 -0.610 1.00 0.69 H new ATOM 0 HA MET A 81 74.532 1.782 -0.419 1.00 0.74 H new ATOM 0 HB2 MET A 81 74.380 2.761 -2.903 1.00 0.73 H new ATOM 0 HB3 MET A 81 73.545 1.273 -2.506 1.00 0.73 H new ATOM 0 HG2 MET A 81 71.795 3.481 -1.834 1.00 0.89 H new ATOM 0 HG3 MET A 81 72.409 3.751 -3.453 1.00 0.89 H new ATOM 0 HE1 MET A 81 70.478 -0.226 -2.062 1.00 1.21 H new ATOM 0 HE2 MET A 81 72.247 -0.043 -2.144 1.00 1.21 H new ATOM 0 HE3 MET A 81 71.295 0.987 -1.048 1.00 1.21 H new ATOM 1220 N VAL A 82 73.881 4.986 -0.566 1.00 0.72 N ATOM 1221 CA VAL A 82 74.539 6.310 -0.368 1.00 0.78 C ATOM 1222 C VAL A 82 75.501 6.241 0.821 1.00 0.81 C ATOM 1223 O VAL A 82 76.704 6.286 0.664 1.00 0.93 O ATOM 1224 CB VAL A 82 73.400 7.286 -0.080 1.00 0.80 C ATOM 1225 CG1 VAL A 82 73.980 8.666 0.233 1.00 1.08 C ATOM 1226 CG2 VAL A 82 72.490 7.385 -1.306 1.00 1.36 C ATOM 0 H VAL A 82 72.866 5.013 -0.661 1.00 0.72 H new ATOM 0 HA VAL A 82 75.122 6.616 -1.237 1.00 0.78 H new ATOM 0 HB VAL A 82 72.824 6.929 0.774 1.00 0.80 H new ATOM 0 HG11 VAL A 82 73.168 9.364 0.439 1.00 1.08 H new ATOM 0 HG12 VAL A 82 74.630 8.598 1.105 1.00 1.08 H new ATOM 0 HG13 VAL A 82 74.556 9.021 -0.622 1.00 1.08 H new ATOM 0 HG21 VAL A 82 71.677 8.081 -1.100 1.00 1.36 H new ATOM 0 HG22 VAL A 82 73.067 7.742 -2.159 1.00 1.36 H new ATOM 0 HG23 VAL A 82 72.077 6.402 -1.533 1.00 1.36 H new ATOM 1236 N ARG A 83 74.977 6.126 2.011 1.00 0.79 N ATOM 1237 CA ARG A 83 75.861 6.047 3.209 1.00 0.85 C ATOM 1238 C ARG A 83 76.836 4.877 3.065 1.00 0.90 C ATOM 1239 O ARG A 83 77.839 4.803 3.746 1.00 1.00 O ATOM 1240 CB ARG A 83 74.913 5.812 4.386 1.00 0.87 C ATOM 1241 CG ARG A 83 74.310 7.144 4.836 1.00 1.07 C ATOM 1242 CD ARG A 83 73.369 6.907 6.019 1.00 0.92 C ATOM 1243 NE ARG A 83 74.264 6.592 7.167 1.00 1.62 N ATOM 1244 CZ ARG A 83 75.087 7.497 7.620 1.00 1.83 C ATOM 1245 NH1 ARG A 83 74.901 8.756 7.330 1.00 2.14 N ATOM 1246 NH2 ARG A 83 76.097 7.143 8.368 1.00 2.49 N ATOM 0 H ARG A 83 73.977 6.083 2.205 1.00 0.79 H new ATOM 0 HA ARG A 83 76.460 6.948 3.342 1.00 0.85 H new ATOM 0 HB2 ARG A 83 74.120 5.123 4.095 1.00 0.87 H new ATOM 0 HB3 ARG A 83 75.452 5.348 5.212 1.00 0.87 H new ATOM 0 HG2 ARG A 83 75.103 7.836 5.121 1.00 1.07 H new ATOM 0 HG3 ARG A 83 73.766 7.605 4.012 1.00 1.07 H new ATOM 0 HD2 ARG A 83 72.761 7.789 6.223 1.00 0.92 H new ATOM 0 HD3 ARG A 83 72.681 6.086 5.818 1.00 0.92 H new ATOM 0 HE ARG A 83 74.233 5.669 7.599 1.00 1.62 H new ATOM 0 HH11 ARG A 83 74.111 9.034 6.748 1.00 2.14 H new ATOM 0 HH12 ARG A 83 75.546 9.462 7.685 1.00 2.14 H new ATOM 0 HH21 ARG A 83 76.242 6.160 8.597 1.00 2.49 H new ATOM 0 HH22 ARG A 83 76.741 7.850 8.723 1.00 2.49 H new ATOM 1260 N SER A 84 76.549 3.963 2.178 1.00 0.92 N ATOM 1261 CA SER A 84 77.458 2.795 1.986 1.00 1.01 C ATOM 1262 C SER A 84 77.907 2.711 0.524 1.00 1.06 C ATOM 1263 O SER A 84 77.875 1.662 -0.085 1.00 1.38 O ATOM 1264 CB SER A 84 76.617 1.576 2.360 1.00 1.04 C ATOM 1265 OG SER A 84 77.350 0.759 3.264 1.00 1.52 O ATOM 0 H SER A 84 75.724 3.974 1.578 1.00 0.92 H new ATOM 0 HA SER A 84 78.361 2.868 2.592 1.00 1.01 H new ATOM 0 HB2 SER A 84 75.679 1.893 2.817 1.00 1.04 H new ATOM 0 HB3 SER A 84 76.360 1.009 1.465 1.00 1.04 H new ATOM 0 HG SER A 84 76.812 -0.023 3.507 1.00 1.52 H new ATOM 1271 N MET A 85 78.325 3.811 -0.041 1.00 0.00 N ATOM 1272 CA MET A 85 78.773 3.793 -1.464 1.00 0.00 C ATOM 1273 C MET A 85 80.202 4.332 -1.575 1.00 0.00 C ATOM 1274 O MET A 85 80.954 3.949 -2.449 1.00 0.00 O ATOM 1275 CB MET A 85 77.795 4.711 -2.199 1.00 0.00 C ATOM 1276 CG MET A 85 76.811 3.864 -3.006 1.00 0.00 C ATOM 1277 SD MET A 85 76.919 4.314 -4.756 1.00 0.00 S ATOM 1278 CE MET A 85 75.613 3.213 -5.354 1.00 0.00 C ATOM 0 H MET A 85 78.376 4.720 0.419 1.00 0.00 H new ATOM 0 HA MET A 85 78.780 2.786 -1.882 1.00 0.00 H new ATOM 0 HB2 MET A 85 77.256 5.333 -1.484 1.00 0.00 H new ATOM 0 HB3 MET A 85 78.339 5.385 -2.861 1.00 0.00 H new ATOM 0 HG2 MET A 85 77.036 2.805 -2.877 1.00 0.00 H new ATOM 0 HG3 MET A 85 75.796 4.021 -2.641 1.00 0.00 H new ATOM 0 HE1 MET A 85 75.658 3.152 -6.441 1.00 0.00 H new ATOM 0 HE2 MET A 85 75.752 2.219 -4.929 1.00 0.00 H new ATOM 0 HE3 MET A 85 74.641 3.604 -5.052 1.00 0.00 H new