USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 304 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 31 ASN : amide:sc= 1.22 K(o=2.1,f=-0.34) USER MOD Set 1.2: A 35 ASN : amide:sc= 0.899 K(o=2.1,f=-0.66) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 117:sc= 1 USER MOD Single : A 11 SER OG : rot 107:sc= 0.97 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 17.166 15.742 -2.748 1.00 1.34 N ATOM 46 CA LYS A 4 16.262 14.969 -3.663 1.00 1.34 C ATOM 47 C LYS A 4 15.785 13.680 -2.990 1.00 1.23 C ATOM 48 O LYS A 4 14.615 13.349 -3.019 1.00 1.17 O ATOM 49 CB LYS A 4 17.109 14.656 -4.901 1.00 1.50 C ATOM 50 CG LYS A 4 16.992 15.809 -5.902 1.00 1.65 C ATOM 51 CD LYS A 4 18.163 15.756 -6.890 1.00 1.73 C ATOM 52 CE LYS A 4 18.261 17.089 -7.641 1.00 1.80 C ATOM 53 NZ LYS A 4 18.086 16.740 -9.081 1.00 2.01 N ATOM 0 HA LYS A 4 15.366 15.534 -3.920 1.00 1.34 H new ATOM 0 HB2 LYS A 4 18.151 14.512 -4.615 1.00 1.50 H new ATOM 0 HB3 LYS A 4 16.773 13.726 -5.360 1.00 1.50 H new ATOM 0 HG2 LYS A 4 16.046 15.742 -6.440 1.00 1.65 H new ATOM 0 HG3 LYS A 4 16.992 16.763 -5.374 1.00 1.65 H new ATOM 0 HD2 LYS A 4 19.093 15.558 -6.357 1.00 1.73 H new ATOM 0 HD3 LYS A 4 18.020 14.938 -7.596 1.00 1.73 H new ATOM 0 HE2 LYS A 4 17.492 17.786 -7.308 1.00 1.80 H new ATOM 0 HE3 LYS A 4 19.224 17.570 -7.466 1.00 1.80 H new ATOM 0 HZ1 LYS A 4 18.141 17.604 -9.657 1.00 2.01 H new ATOM 0 HZ2 LYS A 4 18.836 16.081 -9.372 1.00 2.01 H new ATOM 0 HZ3 LYS A 4 17.158 16.291 -9.219 1.00 2.01 H new ATOM 67 N VAL A 5 16.683 12.967 -2.373 1.00 1.24 N ATOM 68 CA VAL A 5 16.294 11.699 -1.676 1.00 1.17 C ATOM 69 C VAL A 5 15.219 11.984 -0.623 1.00 1.02 C ATOM 70 O VAL A 5 14.204 11.315 -0.562 1.00 0.98 O ATOM 71 CB VAL A 5 17.574 11.153 -1.025 1.00 1.21 C ATOM 72 CG1 VAL A 5 18.213 12.214 -0.121 1.00 1.18 C ATOM 73 CG2 VAL A 5 17.222 9.925 -0.182 1.00 1.17 C ATOM 0 H VAL A 5 17.674 13.204 -2.318 1.00 1.24 H new ATOM 0 HA VAL A 5 15.874 10.971 -2.370 1.00 1.17 H new ATOM 0 HB VAL A 5 18.282 10.885 -1.809 1.00 1.21 H new ATOM 0 HG11 VAL A 5 19.118 11.809 0.331 1.00 1.18 H new ATOM 0 HG12 VAL A 5 18.465 13.093 -0.714 1.00 1.18 H new ATOM 0 HG13 VAL A 5 17.510 12.495 0.663 1.00 1.18 H new ATOM 0 HG21 VAL A 5 18.126 9.532 0.283 1.00 1.17 H new ATOM 0 HG22 VAL A 5 16.509 10.208 0.592 1.00 1.17 H new ATOM 0 HG23 VAL A 5 16.780 9.160 -0.820 1.00 1.17 H new ATOM 83 N GLN A 6 15.424 12.985 0.187 1.00 0.96 N ATOM 84 CA GLN A 6 14.410 13.339 1.219 1.00 0.83 C ATOM 85 C GLN A 6 13.188 13.937 0.529 1.00 0.80 C ATOM 86 O GLN A 6 12.059 13.678 0.897 1.00 0.70 O ATOM 87 CB GLN A 6 15.086 14.376 2.119 1.00 0.85 C ATOM 88 CG GLN A 6 15.822 13.664 3.256 1.00 0.84 C ATOM 89 CD GLN A 6 16.463 14.702 4.176 1.00 0.87 C ATOM 90 OE1 GLN A 6 16.095 14.822 5.324 1.00 0.84 O ATOM 91 NE2 GLN A 6 17.414 15.463 3.720 1.00 0.98 N ATOM 0 H GLN A 6 16.255 13.576 0.178 1.00 0.96 H new ATOM 0 HA GLN A 6 14.077 12.477 1.797 1.00 0.83 H new ATOM 0 HB2 GLN A 6 15.786 14.976 1.538 1.00 0.85 H new ATOM 0 HB3 GLN A 6 14.341 15.060 2.526 1.00 0.85 H new ATOM 0 HG2 GLN A 6 15.127 13.042 3.820 1.00 0.84 H new ATOM 0 HG3 GLN A 6 16.586 13.001 2.850 1.00 0.84 H new ATOM 0 HE21 GLN A 6 17.727 15.365 2.754 1.00 0.98 H new ATOM 0 HE22 GLN A 6 17.847 16.158 4.328 1.00 0.98 H new ATOM 100 N TYR A 7 13.426 14.716 -0.492 1.00 0.89 N ATOM 101 CA TYR A 7 12.309 15.343 -1.265 1.00 0.88 C ATOM 102 C TYR A 7 11.399 14.246 -1.822 1.00 0.85 C ATOM 103 O TYR A 7 10.196 14.263 -1.629 1.00 0.77 O ATOM 104 CB TYR A 7 12.997 16.097 -2.407 1.00 1.01 C ATOM 105 CG TYR A 7 12.158 17.282 -2.833 1.00 0.91 C ATOM 106 CD1 TYR A 7 12.273 18.503 -2.155 1.00 1.24 C ATOM 107 CD2 TYR A 7 11.275 17.163 -3.914 1.00 0.81 C ATOM 108 CE1 TYR A 7 11.502 19.603 -2.558 1.00 1.34 C ATOM 109 CE2 TYR A 7 10.507 18.264 -4.317 1.00 0.92 C ATOM 110 CZ TYR A 7 10.620 19.482 -3.639 1.00 1.14 C ATOM 111 OH TYR A 7 9.864 20.566 -4.039 1.00 1.38 O ATOM 0 H TYR A 7 14.360 14.949 -0.830 1.00 0.89 H new ATOM 0 HA TYR A 7 11.692 16.004 -0.656 1.00 0.88 H new ATOM 0 HB2 TYR A 7 13.982 16.436 -2.087 1.00 1.01 H new ATOM 0 HB3 TYR A 7 13.150 15.428 -3.254 1.00 1.01 H new ATOM 0 HD1 TYR A 7 12.955 18.597 -1.323 1.00 1.24 H new ATOM 0 HD2 TYR A 7 11.186 16.222 -4.437 1.00 0.81 H new ATOM 0 HE1 TYR A 7 11.588 20.544 -2.035 1.00 1.34 H new ATOM 0 HE2 TYR A 7 9.828 18.172 -5.151 1.00 0.92 H new ATOM 0 HH TYR A 7 9.306 20.312 -4.803 1.00 1.38 H new ATOM 121 N LEU A 8 11.976 13.280 -2.495 1.00 0.93 N ATOM 122 CA LEU A 8 11.169 12.155 -3.055 1.00 0.95 C ATOM 123 C LEU A 8 10.567 11.345 -1.908 1.00 0.84 C ATOM 124 O LEU A 8 9.396 11.024 -1.905 1.00 0.79 O ATOM 125 CB LEU A 8 12.169 11.299 -3.835 1.00 1.10 C ATOM 126 CG LEU A 8 12.630 12.045 -5.083 1.00 1.24 C ATOM 127 CD1 LEU A 8 13.977 11.484 -5.536 1.00 1.38 C ATOM 128 CD2 LEU A 8 11.598 11.855 -6.194 1.00 1.32 C ATOM 0 H LEU A 8 12.977 13.224 -2.681 1.00 0.93 H new ATOM 0 HA LEU A 8 10.350 12.500 -3.686 1.00 0.95 H new ATOM 0 HB2 LEU A 8 13.026 11.062 -3.205 1.00 1.10 H new ATOM 0 HB3 LEU A 8 11.708 10.352 -4.116 1.00 1.10 H new ATOM 0 HG LEU A 8 12.734 13.107 -4.861 1.00 1.24 H new ATOM 0 HD11 LEU A 8 14.311 12.014 -6.428 1.00 1.38 H new ATOM 0 HD12 LEU A 8 14.711 11.614 -4.741 1.00 1.38 H new ATOM 0 HD13 LEU A 8 13.872 10.423 -5.763 1.00 1.38 H new ATOM 0 HD21 LEU A 8 11.924 12.387 -7.088 1.00 1.32 H new ATOM 0 HD22 LEU A 8 11.498 10.793 -6.420 1.00 1.32 H new ATOM 0 HD23 LEU A 8 10.636 12.249 -5.868 1.00 1.32 H new ATOM 140 N THR A 9 11.371 11.025 -0.927 1.00 0.82 N ATOM 141 CA THR A 9 10.861 10.238 0.246 1.00 0.75 C ATOM 142 C THR A 9 9.747 11.019 0.957 1.00 0.59 C ATOM 143 O THR A 9 8.667 10.508 1.183 1.00 0.57 O ATOM 144 CB THR A 9 12.068 10.046 1.175 1.00 0.76 C ATOM 145 OG1 THR A 9 13.128 9.429 0.457 1.00 0.90 O ATOM 146 CG2 THR A 9 11.677 9.151 2.352 1.00 0.76 C ATOM 0 H THR A 9 12.360 11.273 -0.884 1.00 0.82 H new ATOM 0 HA THR A 9 10.439 9.280 -0.057 1.00 0.75 H new ATOM 0 HB THR A 9 12.390 11.019 1.546 1.00 0.76 H new ATOM 0 HG1 THR A 9 13.898 10.035 0.425 1.00 0.90 H new ATOM 0 HG21 THR A 9 12.537 9.017 3.009 1.00 0.76 H new ATOM 0 HG22 THR A 9 10.864 9.617 2.909 1.00 0.76 H new ATOM 0 HG23 THR A 9 11.351 8.180 1.978 1.00 0.76 H new ATOM 154 N ARG A 10 9.997 12.263 1.296 1.00 0.52 N ATOM 155 CA ARG A 10 8.951 13.092 1.980 1.00 0.40 C ATOM 156 C ARG A 10 7.701 13.203 1.106 1.00 0.37 C ATOM 157 O ARG A 10 6.585 13.136 1.580 1.00 0.30 O ATOM 158 CB ARG A 10 9.596 14.464 2.159 1.00 0.45 C ATOM 159 CG ARG A 10 8.626 15.410 2.879 1.00 0.44 C ATOM 160 CD ARG A 10 8.391 14.927 4.314 1.00 0.41 C ATOM 161 NE ARG A 10 6.966 15.274 4.600 1.00 0.45 N ATOM 162 CZ ARG A 10 6.678 16.273 5.382 1.00 0.59 C ATOM 163 NH1 ARG A 10 7.116 17.460 5.101 1.00 0.70 N ATOM 164 NH2 ARG A 10 5.953 16.083 6.439 1.00 0.68 N ATOM 0 H ARG A 10 10.882 12.741 1.128 1.00 0.52 H new ATOM 0 HA ARG A 10 8.636 12.656 2.928 1.00 0.40 H new ATOM 0 HB2 ARG A 10 10.518 14.369 2.733 1.00 0.45 H new ATOM 0 HB3 ARG A 10 9.866 14.877 1.187 1.00 0.45 H new ATOM 0 HG2 ARG A 10 9.032 16.422 2.889 1.00 0.44 H new ATOM 0 HG3 ARG A 10 7.679 15.452 2.341 1.00 0.44 H new ATOM 0 HD2 ARG A 10 8.564 13.855 4.405 1.00 0.41 H new ATOM 0 HD3 ARG A 10 9.067 15.419 5.014 1.00 0.41 H new ATOM 0 HE ARG A 10 6.216 14.725 4.180 1.00 0.45 H new ATOM 0 HH11 ARG A 10 7.685 17.610 4.268 1.00 0.70 H new ATOM 0 HH12 ARG A 10 6.891 18.245 5.713 1.00 0.70 H new ATOM 0 HH21 ARG A 10 5.607 15.149 6.659 1.00 0.68 H new ATOM 0 HH22 ARG A 10 5.728 16.867 7.051 1.00 0.68 H new ATOM 178 N SER A 11 7.894 13.358 -0.170 1.00 0.47 N ATOM 179 CA SER A 11 6.740 13.462 -1.114 1.00 0.47 C ATOM 180 C SER A 11 6.040 12.107 -1.216 1.00 0.49 C ATOM 181 O SER A 11 4.836 12.021 -1.349 1.00 0.45 O ATOM 182 CB SER A 11 7.366 13.831 -2.453 1.00 0.64 C ATOM 183 OG SER A 11 8.044 15.076 -2.331 1.00 0.70 O ATOM 0 H SER A 11 8.812 13.418 -0.610 1.00 0.47 H new ATOM 0 HA SER A 11 5.998 14.193 -0.793 1.00 0.47 H new ATOM 0 HB2 SER A 11 8.063 13.054 -2.767 1.00 0.64 H new ATOM 0 HB3 SER A 11 6.595 13.898 -3.221 1.00 0.64 H new ATOM 0 HG SER A 11 9.012 14.922 -2.326 1.00 0.70 H new ATOM 189 N ALA A 12 6.798 11.048 -1.126 1.00 0.60 N ATOM 190 CA ALA A 12 6.212 9.683 -1.186 1.00 0.71 C ATOM 191 C ALA A 12 5.409 9.431 0.084 1.00 0.65 C ATOM 192 O ALA A 12 4.406 8.743 0.078 1.00 0.73 O ATOM 193 CB ALA A 12 7.415 8.748 -1.257 1.00 0.85 C ATOM 0 H ALA A 12 7.811 11.074 -1.012 1.00 0.60 H new ATOM 0 HA ALA A 12 5.541 9.540 -2.033 1.00 0.71 H new ATOM 0 HB1 ALA A 12 7.071 7.715 -1.304 1.00 0.85 H new ATOM 0 HB2 ALA A 12 8.001 8.976 -2.147 1.00 0.85 H new ATOM 0 HB3 ALA A 12 8.034 8.884 -0.370 1.00 0.85 H new ATOM 199 N ILE A 13 5.862 9.996 1.167 1.00 0.55 N ATOM 200 CA ILE A 13 5.169 9.835 2.471 1.00 0.56 C ATOM 201 C ILE A 13 4.150 10.968 2.692 1.00 0.47 C ATOM 202 O ILE A 13 3.318 10.878 3.576 1.00 0.56 O ATOM 203 CB ILE A 13 6.274 9.863 3.535 1.00 0.56 C ATOM 204 CG1 ILE A 13 5.747 9.243 4.832 1.00 0.69 C ATOM 205 CG2 ILE A 13 6.707 11.306 3.803 1.00 0.41 C ATOM 206 CD1 ILE A 13 6.925 8.833 5.720 1.00 0.79 C ATOM 0 H ILE A 13 6.701 10.574 1.202 1.00 0.55 H new ATOM 0 HA ILE A 13 4.603 8.905 2.515 1.00 0.56 H new ATOM 0 HB ILE A 13 7.131 9.293 3.175 1.00 0.56 H new ATOM 0 HG12 ILE A 13 5.114 9.958 5.358 1.00 0.69 H new ATOM 0 HG13 ILE A 13 5.128 8.374 4.607 1.00 0.69 H new ATOM 0 HG21 ILE A 13 7.492 11.316 4.560 1.00 0.41 H new ATOM 0 HG22 ILE A 13 7.085 11.749 2.882 1.00 0.41 H new ATOM 0 HG23 ILE A 13 5.853 11.882 4.159 1.00 0.41 H new ATOM 0 HD11 ILE A 13 6.549 8.392 6.643 1.00 0.79 H new ATOM 0 HD12 ILE A 13 7.541 8.104 5.194 1.00 0.79 H new ATOM 0 HD13 ILE A 13 7.526 9.711 5.956 1.00 0.79 H new ATOM 218 N ARG A 14 4.220 12.039 1.913 1.00 0.33 N ATOM 219 CA ARG A 14 3.246 13.186 2.097 1.00 0.29 C ATOM 220 C ARG A 14 1.848 12.620 2.364 1.00 0.41 C ATOM 221 O ARG A 14 1.125 13.097 3.214 1.00 0.51 O ATOM 222 CB ARG A 14 3.315 14.033 0.811 1.00 0.20 C ATOM 223 CG ARG A 14 2.362 13.510 -0.274 1.00 0.22 C ATOM 224 CD ARG A 14 2.806 14.063 -1.633 1.00 0.25 C ATOM 225 NE ARG A 14 1.590 14.702 -2.225 1.00 0.20 N ATOM 226 CZ ARG A 14 0.994 14.157 -3.241 1.00 0.22 C ATOM 227 NH1 ARG A 14 1.677 13.790 -4.278 1.00 0.29 N ATOM 228 NH2 ARG A 14 -0.285 13.989 -3.219 1.00 0.26 N ATOM 0 H ARG A 14 4.902 12.168 1.165 1.00 0.33 H new ATOM 0 HA ARG A 14 3.493 13.816 2.951 1.00 0.29 H new ATOM 0 HB2 ARG A 14 3.065 15.068 1.045 1.00 0.20 H new ATOM 0 HB3 ARG A 14 4.336 14.030 0.429 1.00 0.20 H new ATOM 0 HG2 ARG A 14 2.370 12.420 -0.290 1.00 0.22 H new ATOM 0 HG3 ARG A 14 1.339 13.818 -0.058 1.00 0.22 H new ATOM 0 HD2 ARG A 14 3.612 14.787 -1.517 1.00 0.25 H new ATOM 0 HD3 ARG A 14 3.183 13.267 -2.276 1.00 0.25 H new ATOM 0 HE ARG A 14 1.228 15.569 -1.829 1.00 0.20 H new ATOM 0 HH11 ARG A 14 2.687 13.929 -4.298 1.00 0.29 H new ATOM 0 HH12 ARG A 14 1.205 13.362 -5.074 1.00 0.29 H new ATOM 0 HH21 ARG A 14 -0.824 14.284 -2.405 1.00 0.26 H new ATOM 0 HH22 ARG A 14 -0.757 13.561 -4.016 1.00 0.26 H new ATOM 465 N LEU A 29 -5.735 4.702 1.338 1.00 0.51 N ATOM 466 CA LEU A 29 -6.731 3.733 1.893 1.00 0.51 C ATOM 467 C LEU A 29 -7.084 2.739 0.804 1.00 0.45 C ATOM 468 O LEU A 29 -7.117 1.539 1.014 1.00 0.45 O ATOM 469 CB LEU A 29 -7.966 4.559 2.266 1.00 0.54 C ATOM 470 CG LEU A 29 -7.556 5.777 3.077 1.00 0.61 C ATOM 471 CD1 LEU A 29 -8.776 6.661 3.326 1.00 0.71 C ATOM 472 CD2 LEU A 29 -6.966 5.337 4.420 1.00 0.68 C ATOM 0 HA LEU A 29 -6.349 3.190 2.758 1.00 0.51 H new ATOM 0 HB2 LEU A 29 -8.489 4.873 1.363 1.00 0.54 H new ATOM 0 HB3 LEU A 29 -8.662 3.948 2.841 1.00 0.54 H new ATOM 0 HG LEU A 29 -6.805 6.337 2.520 1.00 0.61 H new ATOM 0 HD11 LEU A 29 -8.480 7.534 3.908 1.00 0.71 H new ATOM 0 HD12 LEU A 29 -9.192 6.985 2.372 1.00 0.71 H new ATOM 0 HD13 LEU A 29 -9.528 6.096 3.876 1.00 0.71 H new ATOM 0 HD21 LEU A 29 -6.675 6.216 4.995 1.00 0.68 H new ATOM 0 HD22 LEU A 29 -7.712 4.770 4.977 1.00 0.68 H new ATOM 0 HD23 LEU A 29 -6.091 4.711 4.245 1.00 0.68 H new ATOM 484 N GLN A 30 -7.348 3.249 -0.369 1.00 0.41 N ATOM 485 CA GLN A 30 -7.705 2.361 -1.510 1.00 0.37 C ATOM 486 C GLN A 30 -6.590 1.346 -1.762 1.00 0.38 C ATOM 487 O GLN A 30 -6.830 0.157 -1.862 1.00 0.39 O ATOM 488 CB GLN A 30 -7.877 3.288 -2.715 1.00 0.36 C ATOM 489 CG GLN A 30 -9.369 3.467 -3.000 1.00 0.40 C ATOM 490 CD GLN A 30 -9.553 4.216 -4.317 1.00 0.45 C ATOM 491 OE1 GLN A 30 -9.759 5.413 -4.321 1.00 0.53 O ATOM 492 NE2 GLN A 30 -9.490 3.566 -5.442 1.00 0.54 N ATOM 0 H GLN A 30 -7.331 4.246 -0.586 1.00 0.41 H new ATOM 0 HA GLN A 30 -8.613 1.791 -1.313 1.00 0.37 H new ATOM 0 HB2 GLN A 30 -7.414 4.254 -2.515 1.00 0.36 H new ATOM 0 HB3 GLN A 30 -7.375 2.868 -3.587 1.00 0.36 H new ATOM 0 HG2 GLN A 30 -9.859 2.495 -3.052 1.00 0.40 H new ATOM 0 HG3 GLN A 30 -9.841 4.019 -2.187 1.00 0.40 H new ATOM 0 HE21 GLN A 30 -9.317 2.561 -5.441 1.00 0.54 H new ATOM 0 HE22 GLN A 30 -9.613 4.062 -6.325 1.00 0.54 H new ATOM 501 N ASN A 31 -5.377 1.814 -1.852 1.00 0.41 N ATOM 502 CA ASN A 31 -4.227 0.887 -2.089 1.00 0.47 C ATOM 503 C ASN A 31 -4.181 -0.186 -1.001 1.00 0.49 C ATOM 504 O ASN A 31 -4.157 -1.367 -1.281 1.00 0.49 O ATOM 505 CB ASN A 31 -2.975 1.771 -2.033 1.00 0.56 C ATOM 506 CG ASN A 31 -2.413 1.955 -3.442 1.00 0.61 C ATOM 507 OD1 ASN A 31 -2.445 3.040 -3.983 1.00 0.64 O ATOM 508 ND2 ASN A 31 -1.900 0.933 -4.065 1.00 0.68 N ATOM 0 H ASN A 31 -5.128 2.800 -1.772 1.00 0.41 H new ATOM 0 HA ASN A 31 -4.309 0.367 -3.043 1.00 0.47 H new ATOM 0 HB2 ASN A 31 -3.221 2.740 -1.600 1.00 0.56 H new ATOM 0 HB3 ASN A 31 -2.224 1.315 -1.388 1.00 0.56 H new ATOM 0 HD21 ASN A 31 -1.526 1.045 -5.007 1.00 0.68 H new ATOM 0 HD22 ASN A 31 -1.873 0.020 -3.611 1.00 0.68 H new ATOM 515 N LEU A 32 -4.189 0.220 0.237 1.00 0.52 N ATOM 516 CA LEU A 32 -4.161 -0.763 1.355 1.00 0.56 C ATOM 517 C LEU A 32 -5.364 -1.696 1.257 1.00 0.51 C ATOM 518 O LEU A 32 -5.234 -2.893 1.354 1.00 0.52 O ATOM 519 CB LEU A 32 -4.224 0.075 2.642 1.00 0.63 C ATOM 520 CG LEU A 32 -2.862 0.068 3.346 1.00 0.83 C ATOM 521 CD1 LEU A 32 -2.520 -1.353 3.801 1.00 1.01 C ATOM 522 CD2 LEU A 32 -1.781 0.567 2.383 1.00 0.90 C ATOM 0 H LEU A 32 -4.214 1.198 0.525 1.00 0.52 H new ATOM 0 HA LEU A 32 -3.268 -1.388 1.332 1.00 0.56 H new ATOM 0 HB2 LEU A 32 -4.513 1.099 2.404 1.00 0.63 H new ATOM 0 HB3 LEU A 32 -4.988 -0.326 3.308 1.00 0.63 H new ATOM 0 HG LEU A 32 -2.907 0.725 4.215 1.00 0.83 H new ATOM 0 HD11 LEU A 32 -1.551 -1.352 4.301 1.00 1.01 H new ATOM 0 HD12 LEU A 32 -3.284 -1.708 4.492 1.00 1.01 H new ATOM 0 HD13 LEU A 32 -2.481 -2.013 2.934 1.00 1.01 H new ATOM 0 HD21 LEU A 32 -0.814 0.561 2.886 1.00 0.90 H new ATOM 0 HD22 LEU A 32 -1.740 -0.086 1.511 1.00 0.90 H new ATOM 0 HD23 LEU A 32 -2.018 1.582 2.065 1.00 0.90 H new ATOM 534 N PHE A 33 -6.528 -1.156 1.043 1.00 0.47 N ATOM 535 CA PHE A 33 -7.746 -2.016 0.925 1.00 0.46 C ATOM 536 C PHE A 33 -7.594 -3.014 -0.234 1.00 0.41 C ATOM 537 O PHE A 33 -7.868 -4.189 -0.088 1.00 0.42 O ATOM 538 CB PHE A 33 -8.899 -1.043 0.652 1.00 0.47 C ATOM 539 CG PHE A 33 -9.669 -0.805 1.930 1.00 0.57 C ATOM 540 CD1 PHE A 33 -9.278 0.216 2.805 1.00 0.69 C ATOM 541 CD2 PHE A 33 -10.773 -1.605 2.238 1.00 0.66 C ATOM 542 CE1 PHE A 33 -9.993 0.436 3.988 1.00 0.81 C ATOM 543 CE2 PHE A 33 -11.487 -1.387 3.422 1.00 0.78 C ATOM 544 CZ PHE A 33 -11.098 -0.366 4.296 1.00 0.82 C ATOM 0 H PHE A 33 -6.694 -0.155 0.944 1.00 0.47 H new ATOM 0 HA PHE A 33 -7.916 -2.607 1.825 1.00 0.46 H new ATOM 0 HB2 PHE A 33 -8.510 -0.100 0.268 1.00 0.47 H new ATOM 0 HB3 PHE A 33 -9.560 -1.451 -0.113 1.00 0.47 H new ATOM 0 HD1 PHE A 33 -8.425 0.834 2.567 1.00 0.69 H new ATOM 0 HD2 PHE A 33 -11.075 -2.391 1.562 1.00 0.66 H new ATOM 0 HE1 PHE A 33 -9.692 1.224 4.663 1.00 0.81 H new ATOM 0 HE2 PHE A 33 -12.338 -2.007 3.661 1.00 0.78 H new ATOM 0 HZ PHE A 33 -11.650 -0.197 5.208 1.00 0.82 H new ATOM 554 N ILE A 34 -7.156 -2.553 -1.380 1.00 0.39 N ATOM 555 CA ILE A 34 -6.988 -3.472 -2.551 1.00 0.40 C ATOM 556 C ILE A 34 -5.713 -4.327 -2.411 1.00 0.43 C ATOM 557 O ILE A 34 -5.724 -5.513 -2.687 1.00 0.45 O ATOM 558 CB ILE A 34 -6.898 -2.539 -3.769 1.00 0.44 C ATOM 559 CG1 ILE A 34 -8.305 -2.076 -4.159 1.00 0.50 C ATOM 560 CG2 ILE A 34 -6.267 -3.275 -4.955 1.00 0.56 C ATOM 561 CD1 ILE A 34 -8.337 -0.549 -4.254 1.00 0.66 C ATOM 0 H ILE A 34 -6.907 -1.580 -1.556 1.00 0.39 H new ATOM 0 HA ILE A 34 -7.812 -4.181 -2.636 1.00 0.40 H new ATOM 0 HB ILE A 34 -6.279 -1.680 -3.510 1.00 0.44 H new ATOM 0 HG12 ILE A 34 -8.591 -2.516 -5.114 1.00 0.50 H new ATOM 0 HG13 ILE A 34 -9.029 -2.419 -3.420 1.00 0.50 H new ATOM 0 HG21 ILE A 34 -6.209 -2.603 -5.811 1.00 0.56 H new ATOM 0 HG22 ILE A 34 -5.264 -3.607 -4.686 1.00 0.56 H new ATOM 0 HG23 ILE A 34 -6.878 -4.140 -5.213 1.00 0.56 H new ATOM 0 HD11 ILE A 34 -9.339 -0.223 -4.532 1.00 0.66 H new ATOM 0 HD12 ILE A 34 -8.070 -0.119 -3.289 1.00 0.66 H new ATOM 0 HD13 ILE A 34 -7.625 -0.216 -5.009 1.00 0.66 H new ATOM 573 N ASN A 35 -4.617 -3.740 -1.989 1.00 0.47 N ATOM 574 CA ASN A 35 -3.360 -4.520 -1.845 1.00 0.56 C ATOM 575 C ASN A 35 -3.459 -5.454 -0.650 1.00 0.56 C ATOM 576 O ASN A 35 -3.122 -6.620 -0.735 1.00 0.58 O ATOM 577 CB ASN A 35 -2.245 -3.482 -1.648 1.00 0.67 C ATOM 578 CG ASN A 35 -1.954 -2.777 -2.976 1.00 0.72 C ATOM 579 OD1 ASN A 35 -1.978 -1.565 -3.056 1.00 0.69 O ATOM 580 ND2 ASN A 35 -1.671 -3.484 -4.031 1.00 0.87 N ATOM 0 H ASN A 35 -4.545 -2.754 -1.740 1.00 0.47 H new ATOM 0 HA ASN A 35 -3.163 -5.145 -2.716 1.00 0.56 H new ATOM 0 HB2 ASN A 35 -2.544 -2.752 -0.896 1.00 0.67 H new ATOM 0 HB3 ASN A 35 -1.343 -3.969 -1.279 1.00 0.67 H new ATOM 0 HD21 ASN A 35 -1.471 -3.020 -4.917 1.00 0.87 H new ATOM 0 HD22 ASN A 35 -1.649 -4.502 -3.972 1.00 0.87 H new ATOM 587 N PHE A 36 -3.927 -4.959 0.463 1.00 0.57 N ATOM 588 CA PHE A 36 -4.048 -5.837 1.661 1.00 0.63 C ATOM 589 C PHE A 36 -4.990 -7.006 1.360 1.00 0.54 C ATOM 590 O PHE A 36 -4.687 -8.148 1.645 1.00 0.57 O ATOM 591 CB PHE A 36 -4.604 -4.955 2.784 1.00 0.72 C ATOM 592 CG PHE A 36 -4.635 -5.726 4.082 1.00 0.93 C ATOM 593 CD1 PHE A 36 -3.442 -6.007 4.762 1.00 1.14 C ATOM 594 CD2 PHE A 36 -5.858 -6.155 4.609 1.00 1.06 C ATOM 595 CE1 PHE A 36 -3.476 -6.718 5.967 1.00 1.36 C ATOM 596 CE2 PHE A 36 -5.891 -6.866 5.814 1.00 1.30 C ATOM 597 CZ PHE A 36 -4.699 -7.147 6.493 1.00 1.41 C ATOM 0 H PHE A 36 -4.228 -3.993 0.594 1.00 0.57 H new ATOM 0 HA PHE A 36 -3.088 -6.267 1.947 1.00 0.63 H new ATOM 0 HB2 PHE A 36 -3.987 -4.064 2.896 1.00 0.72 H new ATOM 0 HB3 PHE A 36 -5.608 -4.617 2.528 1.00 0.72 H new ATOM 0 HD1 PHE A 36 -2.498 -5.675 4.357 1.00 1.14 H new ATOM 0 HD2 PHE A 36 -6.777 -5.937 4.086 1.00 1.06 H new ATOM 0 HE1 PHE A 36 -2.557 -6.936 6.491 1.00 1.36 H new ATOM 0 HE2 PHE A 36 -6.835 -7.198 6.220 1.00 1.30 H new ATOM 0 HZ PHE A 36 -4.724 -7.695 7.423 1.00 1.41 H new ATOM 607 N ALA A 37 -6.119 -6.723 0.769 1.00 0.48 N ATOM 608 CA ALA A 37 -7.090 -7.806 0.426 1.00 0.46 C ATOM 609 C ALA A 37 -6.452 -8.805 -0.549 1.00 0.40 C ATOM 610 O ALA A 37 -6.500 -10.004 -0.335 1.00 0.41 O ATOM 611 CB ALA A 37 -8.271 -7.086 -0.232 1.00 0.48 C ATOM 0 H ALA A 37 -6.414 -5.782 0.507 1.00 0.48 H new ATOM 0 HA ALA A 37 -7.399 -8.376 1.302 1.00 0.46 H new ATOM 0 HB1 ALA A 37 -9.030 -7.815 -0.514 1.00 0.48 H new ATOM 0 HB2 ALA A 37 -8.698 -6.371 0.471 1.00 0.48 H new ATOM 0 HB3 ALA A 37 -7.926 -6.559 -1.122 1.00 0.48 H new ATOM 617 N LEU A 38 -5.843 -8.326 -1.610 1.00 0.40 N ATOM 618 CA LEU A 38 -5.197 -9.260 -2.582 1.00 0.44 C ATOM 619 C LEU A 38 -4.035 -9.999 -1.899 1.00 0.46 C ATOM 620 O LEU A 38 -3.855 -11.185 -2.091 1.00 0.48 O ATOM 621 CB LEU A 38 -4.745 -8.381 -3.771 1.00 0.54 C ATOM 622 CG LEU A 38 -3.231 -8.123 -3.750 1.00 0.61 C ATOM 623 CD1 LEU A 38 -2.488 -9.325 -4.336 1.00 0.71 C ATOM 624 CD2 LEU A 38 -2.921 -6.889 -4.597 1.00 0.72 C ATOM 0 H LEU A 38 -5.767 -7.336 -1.842 1.00 0.40 H new ATOM 0 HA LEU A 38 -5.871 -10.039 -2.938 1.00 0.44 H new ATOM 0 HB2 LEU A 38 -5.017 -8.869 -4.707 1.00 0.54 H new ATOM 0 HB3 LEU A 38 -5.276 -7.429 -3.741 1.00 0.54 H new ATOM 0 HG LEU A 38 -2.909 -7.965 -2.721 1.00 0.61 H new ATOM 0 HD11 LEU A 38 -1.415 -9.134 -4.317 1.00 0.71 H new ATOM 0 HD12 LEU A 38 -2.709 -10.213 -3.744 1.00 0.71 H new ATOM 0 HD13 LEU A 38 -2.810 -9.486 -5.365 1.00 0.71 H new ATOM 0 HD21 LEU A 38 -1.847 -6.701 -4.586 1.00 0.72 H new ATOM 0 HD22 LEU A 38 -3.249 -7.060 -5.622 1.00 0.72 H new ATOM 0 HD23 LEU A 38 -3.445 -6.026 -4.187 1.00 0.72 H new ATOM 636 N ILE A 39 -3.269 -9.324 -1.073 1.00 0.51 N ATOM 637 CA ILE A 39 -2.155 -10.027 -0.363 1.00 0.58 C ATOM 638 C ILE A 39 -2.759 -11.056 0.602 1.00 0.50 C ATOM 639 O ILE A 39 -2.322 -12.192 0.667 1.00 0.52 O ATOM 640 CB ILE A 39 -1.396 -8.928 0.393 1.00 0.71 C ATOM 641 CG1 ILE A 39 -0.523 -8.145 -0.594 1.00 0.82 C ATOM 642 CG2 ILE A 39 -0.498 -9.555 1.464 1.00 0.82 C ATOM 643 CD1 ILE A 39 -0.037 -6.854 0.066 1.00 0.95 C ATOM 0 H ILE A 39 -3.366 -8.331 -0.863 1.00 0.51 H new ATOM 0 HA ILE A 39 -1.486 -10.563 -1.036 1.00 0.58 H new ATOM 0 HB ILE A 39 -2.115 -8.260 0.868 1.00 0.71 H new ATOM 0 HG12 ILE A 39 0.329 -8.751 -0.902 1.00 0.82 H new ATOM 0 HG13 ILE A 39 -1.092 -7.914 -1.494 1.00 0.82 H new ATOM 0 HG21 ILE A 39 0.037 -8.769 1.996 1.00 0.82 H new ATOM 0 HG22 ILE A 39 -1.110 -10.118 2.169 1.00 0.82 H new ATOM 0 HG23 ILE A 39 0.219 -10.226 0.991 1.00 0.82 H new ATOM 0 HD11 ILE A 39 0.584 -6.298 -0.636 1.00 0.95 H new ATOM 0 HD12 ILE A 39 -0.895 -6.246 0.352 1.00 0.95 H new ATOM 0 HD13 ILE A 39 0.548 -7.097 0.953 1.00 0.95 H new ATOM 655 N LEU A 40 -3.782 -10.670 1.330 1.00 0.46 N ATOM 656 CA LEU A 40 -4.439 -11.624 2.269 1.00 0.46 C ATOM 657 C LEU A 40 -5.043 -12.794 1.484 1.00 0.39 C ATOM 658 O LEU A 40 -4.847 -13.945 1.831 1.00 0.40 O ATOM 659 CB LEU A 40 -5.537 -10.816 2.972 1.00 0.55 C ATOM 660 CG LEU A 40 -5.545 -11.151 4.464 1.00 0.63 C ATOM 661 CD1 LEU A 40 -4.389 -10.429 5.157 1.00 0.88 C ATOM 662 CD2 LEU A 40 -6.867 -10.692 5.081 1.00 0.83 C ATOM 0 H LEU A 40 -4.187 -9.734 1.311 1.00 0.46 H new ATOM 0 HA LEU A 40 -3.736 -12.047 2.987 1.00 0.46 H new ATOM 0 HB2 LEU A 40 -5.365 -9.749 2.829 1.00 0.55 H new ATOM 0 HB3 LEU A 40 -6.508 -11.044 2.533 1.00 0.55 H new ATOM 0 HG LEU A 40 -5.433 -12.228 4.593 1.00 0.63 H new ATOM 0 HD11 LEU A 40 -4.396 -10.668 6.220 1.00 0.88 H new ATOM 0 HD12 LEU A 40 -3.444 -10.750 4.719 1.00 0.88 H new ATOM 0 HD13 LEU A 40 -4.502 -9.353 5.027 1.00 0.88 H new ATOM 0 HD21 LEU A 40 -6.874 -10.930 6.145 1.00 0.83 H new ATOM 0 HD22 LEU A 40 -6.976 -9.615 4.949 1.00 0.83 H new ATOM 0 HD23 LEU A 40 -7.695 -11.203 4.589 1.00 0.83 H new ATOM 674 N ILE A 41 -5.764 -12.514 0.419 1.00 0.37 N ATOM 675 CA ILE A 41 -6.362 -13.627 -0.382 1.00 0.42 C ATOM 676 C ILE A 41 -5.245 -14.489 -1.004 1.00 0.42 C ATOM 677 O ILE A 41 -5.339 -15.699 -1.029 1.00 0.49 O ATOM 678 CB ILE A 41 -7.251 -12.945 -1.443 1.00 0.50 C ATOM 679 CG1 ILE A 41 -8.476 -13.822 -1.714 1.00 0.63 C ATOM 680 CG2 ILE A 41 -6.485 -12.746 -2.751 1.00 0.54 C ATOM 681 CD1 ILE A 41 -9.658 -12.942 -2.128 1.00 1.00 C ATOM 0 H ILE A 41 -5.960 -11.574 0.076 1.00 0.37 H new ATOM 0 HA ILE A 41 -6.959 -14.310 0.223 1.00 0.42 H new ATOM 0 HB ILE A 41 -7.556 -11.970 -1.063 1.00 0.50 H new ATOM 0 HG12 ILE A 41 -8.253 -14.542 -2.501 1.00 0.63 H new ATOM 0 HG13 ILE A 41 -8.731 -14.394 -0.822 1.00 0.63 H new ATOM 0 HG21 ILE A 41 -7.133 -12.264 -3.483 1.00 0.54 H new ATOM 0 HG22 ILE A 41 -5.612 -12.118 -2.570 1.00 0.54 H new ATOM 0 HG23 ILE A 41 -6.162 -13.714 -3.135 1.00 0.54 H new ATOM 0 HD11 ILE A 41 -10.529 -13.569 -2.320 1.00 1.00 H new ATOM 0 HD12 ILE A 41 -9.887 -12.239 -1.327 1.00 1.00 H new ATOM 0 HD13 ILE A 41 -9.402 -12.390 -3.032 1.00 1.00 H new ATOM 693 N PHE A 42 -4.177 -13.880 -1.479 1.00 0.42 N ATOM 694 CA PHE A 42 -3.052 -14.681 -2.066 1.00 0.52 C ATOM 695 C PHE A 42 -2.410 -15.554 -0.976 1.00 0.48 C ATOM 696 O PHE A 42 -2.004 -16.675 -1.221 1.00 0.54 O ATOM 697 CB PHE A 42 -2.034 -13.654 -2.589 1.00 0.62 C ATOM 698 CG PHE A 42 -1.711 -13.949 -4.037 1.00 1.35 C ATOM 699 CD1 PHE A 42 -2.545 -13.464 -5.052 1.00 1.87 C ATOM 700 CD2 PHE A 42 -0.581 -14.714 -4.363 1.00 2.07 C ATOM 701 CE1 PHE A 42 -2.249 -13.741 -6.391 1.00 2.71 C ATOM 702 CE2 PHE A 42 -0.288 -14.991 -5.703 1.00 2.86 C ATOM 703 CZ PHE A 42 -1.123 -14.506 -6.716 1.00 3.09 C ATOM 0 H PHE A 42 -4.038 -12.869 -1.485 1.00 0.42 H new ATOM 0 HA PHE A 42 -3.397 -15.343 -2.860 1.00 0.52 H new ATOM 0 HB2 PHE A 42 -2.438 -12.646 -2.494 1.00 0.62 H new ATOM 0 HB3 PHE A 42 -1.125 -13.690 -1.989 1.00 0.62 H new ATOM 0 HD1 PHE A 42 -3.416 -12.877 -4.801 1.00 1.87 H new ATOM 0 HD2 PHE A 42 0.062 -15.089 -3.580 1.00 2.07 H new ATOM 0 HE1 PHE A 42 -2.890 -13.364 -7.174 1.00 2.71 H new ATOM 0 HE2 PHE A 42 0.582 -15.579 -5.955 1.00 2.86 H new ATOM 0 HZ PHE A 42 -0.898 -14.722 -7.750 1.00 3.09 H new ATOM 713 N LEU A 43 -2.339 -15.045 0.232 1.00 0.43 N ATOM 714 CA LEU A 43 -1.745 -15.824 1.355 1.00 0.46 C ATOM 715 C LEU A 43 -2.750 -16.885 1.792 1.00 0.41 C ATOM 716 O LEU A 43 -2.420 -18.050 1.920 1.00 0.44 O ATOM 717 CB LEU A 43 -1.442 -14.781 2.455 1.00 0.54 C ATOM 718 CG LEU A 43 -2.176 -15.096 3.768 1.00 0.57 C ATOM 719 CD1 LEU A 43 -1.484 -16.253 4.491 1.00 0.66 C ATOM 720 CD2 LEU A 43 -2.151 -13.860 4.667 1.00 0.69 C ATOM 0 H LEU A 43 -2.671 -14.115 0.485 1.00 0.43 H new ATOM 0 HA LEU A 43 -0.830 -16.357 1.095 1.00 0.46 H new ATOM 0 HB2 LEU A 43 -0.368 -14.750 2.639 1.00 0.54 H new ATOM 0 HB3 LEU A 43 -1.734 -13.791 2.105 1.00 0.54 H new ATOM 0 HG LEU A 43 -3.205 -15.376 3.543 1.00 0.57 H new ATOM 0 HD11 LEU A 43 -2.011 -16.469 5.420 1.00 0.66 H new ATOM 0 HD12 LEU A 43 -1.494 -17.138 3.854 1.00 0.66 H new ATOM 0 HD13 LEU A 43 -0.453 -15.978 4.714 1.00 0.66 H new ATOM 0 HD21 LEU A 43 -2.671 -14.078 5.600 1.00 0.69 H new ATOM 0 HD22 LEU A 43 -1.118 -13.587 4.882 1.00 0.69 H new ATOM 0 HD23 LEU A 43 -2.647 -13.032 4.161 1.00 0.69 H new ATOM 732 N LEU A 44 -3.987 -16.500 1.973 1.00 0.38 N ATOM 733 CA LEU A 44 -5.020 -17.496 2.347 1.00 0.46 C ATOM 734 C LEU A 44 -5.104 -18.538 1.226 1.00 0.50 C ATOM 735 O LEU A 44 -5.333 -19.707 1.468 1.00 0.57 O ATOM 736 CB LEU A 44 -6.329 -16.706 2.473 1.00 0.54 C ATOM 737 CG LEU A 44 -6.356 -15.971 3.816 1.00 0.65 C ATOM 738 CD1 LEU A 44 -7.410 -14.865 3.772 1.00 0.71 C ATOM 739 CD2 LEU A 44 -6.707 -16.958 4.932 1.00 0.88 C ATOM 0 H LEU A 44 -4.320 -15.541 1.877 1.00 0.38 H new ATOM 0 HA LEU A 44 -4.802 -18.019 3.278 1.00 0.46 H new ATOM 0 HB2 LEU A 44 -6.415 -15.992 1.654 1.00 0.54 H new ATOM 0 HB3 LEU A 44 -7.182 -17.381 2.399 1.00 0.54 H new ATOM 0 HG LEU A 44 -5.376 -15.535 4.008 1.00 0.65 H new ATOM 0 HD11 LEU A 44 -7.429 -14.342 4.728 1.00 0.71 H new ATOM 0 HD12 LEU A 44 -7.165 -14.160 2.978 1.00 0.71 H new ATOM 0 HD13 LEU A 44 -8.389 -15.303 3.579 1.00 0.71 H new ATOM 0 HD21 LEU A 44 -6.726 -16.435 5.888 1.00 0.88 H new ATOM 0 HD22 LEU A 44 -7.687 -17.394 4.737 1.00 0.88 H new ATOM 0 HD23 LEU A 44 -5.958 -17.749 4.967 1.00 0.88 H new ATOM 751 N LEU A 45 -4.893 -18.119 -0.006 1.00 0.50 N ATOM 752 CA LEU A 45 -4.940 -19.087 -1.141 1.00 0.63 C ATOM 753 C LEU A 45 -3.689 -19.969 -1.144 1.00 0.64 C ATOM 754 O LEU A 45 -3.777 -21.182 -1.216 1.00 0.73 O ATOM 755 CB LEU A 45 -5.002 -18.229 -2.406 1.00 0.69 C ATOM 756 CG LEU A 45 -5.284 -19.120 -3.616 1.00 0.89 C ATOM 757 CD1 LEU A 45 -6.578 -18.667 -4.288 1.00 1.06 C ATOM 758 CD2 LEU A 45 -4.127 -19.012 -4.612 1.00 1.05 C ATOM 0 H LEU A 45 -4.692 -17.153 -0.266 1.00 0.50 H new ATOM 0 HA LEU A 45 -5.796 -19.758 -1.069 1.00 0.63 H new ATOM 0 HB2 LEU A 45 -5.782 -17.474 -2.308 1.00 0.69 H new ATOM 0 HB3 LEU A 45 -4.060 -17.698 -2.544 1.00 0.69 H new ATOM 0 HG LEU A 45 -5.385 -20.155 -3.290 1.00 0.89 H new ATOM 0 HD11 LEU A 45 -6.781 -19.301 -5.151 1.00 1.06 H new ATOM 0 HD12 LEU A 45 -7.402 -18.744 -3.579 1.00 1.06 H new ATOM 0 HD13 LEU A 45 -6.476 -17.632 -4.614 1.00 1.06 H new ATOM 0 HD21 LEU A 45 -4.329 -19.647 -5.474 1.00 1.05 H new ATOM 0 HD22 LEU A 45 -4.024 -17.977 -4.940 1.00 1.05 H new ATOM 0 HD23 LEU A 45 -3.203 -19.334 -4.132 1.00 1.05 H new ATOM 770 N ILE A 46 -2.530 -19.375 -1.039 1.00 0.61 N ATOM 771 CA ILE A 46 -1.277 -20.193 -1.010 1.00 0.69 C ATOM 772 C ILE A 46 -1.300 -21.098 0.230 1.00 0.63 C ATOM 773 O ILE A 46 -0.887 -22.241 0.182 1.00 0.71 O ATOM 774 CB ILE A 46 -0.108 -19.189 -0.985 1.00 0.72 C ATOM 775 CG1 ILE A 46 1.121 -19.840 -1.624 1.00 0.89 C ATOM 776 CG2 ILE A 46 0.236 -18.774 0.450 1.00 0.69 C ATOM 777 CD1 ILE A 46 1.892 -18.798 -2.434 1.00 1.38 C ATOM 0 H ILE A 46 -2.394 -18.366 -0.972 1.00 0.61 H new ATOM 0 HA ILE A 46 -1.176 -20.848 -1.876 1.00 0.69 H new ATOM 0 HB ILE A 46 -0.405 -18.299 -1.540 1.00 0.72 H new ATOM 0 HG12 ILE A 46 1.764 -20.263 -0.852 1.00 0.89 H new ATOM 0 HG13 ILE A 46 0.814 -20.663 -2.270 1.00 0.89 H new ATOM 0 HG21 ILE A 46 1.064 -18.065 0.435 1.00 0.69 H new ATOM 0 HG22 ILE A 46 -0.634 -18.306 0.912 1.00 0.69 H new ATOM 0 HG23 ILE A 46 0.522 -19.655 1.025 1.00 0.69 H new ATOM 0 HD11 ILE A 46 2.767 -19.264 -2.888 1.00 1.38 H new ATOM 0 HD12 ILE A 46 1.248 -18.396 -3.216 1.00 1.38 H new ATOM 0 HD13 ILE A 46 2.212 -17.990 -1.776 1.00 1.38 H new ATOM 789 N ALA A 47 -1.816 -20.602 1.333 1.00 0.54 N ATOM 790 CA ALA A 47 -1.905 -21.436 2.564 1.00 0.54 C ATOM 791 C ALA A 47 -2.837 -22.631 2.307 1.00 0.59 C ATOM 792 O ALA A 47 -2.527 -23.752 2.660 1.00 0.65 O ATOM 793 CB ALA A 47 -2.486 -20.509 3.635 1.00 0.52 C ATOM 0 H ALA A 47 -2.178 -19.653 1.428 1.00 0.54 H new ATOM 0 HA ALA A 47 -0.940 -21.840 2.870 1.00 0.54 H new ATOM 0 HB1 ALA A 47 -2.582 -21.054 4.574 1.00 0.52 H new ATOM 0 HB2 ALA A 47 -1.823 -19.656 3.776 1.00 0.52 H new ATOM 0 HB3 ALA A 47 -3.468 -20.157 3.318 1.00 0.52 H new ATOM 799 N ILE A 48 -3.968 -22.400 1.674 1.00 0.63 N ATOM 800 CA ILE A 48 -4.906 -23.527 1.377 1.00 0.77 C ATOM 801 C ILE A 48 -4.217 -24.547 0.460 1.00 0.84 C ATOM 802 O ILE A 48 -4.305 -25.743 0.671 1.00 0.93 O ATOM 803 CB ILE A 48 -6.109 -22.883 0.669 1.00 0.84 C ATOM 804 CG1 ILE A 48 -7.000 -22.187 1.702 1.00 0.86 C ATOM 805 CG2 ILE A 48 -6.930 -23.959 -0.051 1.00 1.03 C ATOM 806 CD1 ILE A 48 -7.930 -21.201 0.991 1.00 0.93 C ATOM 0 H ILE A 48 -4.278 -21.483 1.353 1.00 0.63 H new ATOM 0 HA ILE A 48 -5.213 -24.059 2.277 1.00 0.77 H new ATOM 0 HB ILE A 48 -5.744 -22.156 -0.057 1.00 0.84 H new ATOM 0 HG12 ILE A 48 -7.585 -22.926 2.250 1.00 0.86 H new ATOM 0 HG13 ILE A 48 -6.386 -21.662 2.433 1.00 0.86 H new ATOM 0 HG21 ILE A 48 -7.780 -23.495 -0.550 1.00 1.03 H new ATOM 0 HG22 ILE A 48 -6.305 -24.460 -0.790 1.00 1.03 H new ATOM 0 HG23 ILE A 48 -7.289 -24.689 0.675 1.00 1.03 H new ATOM 0 HD11 ILE A 48 -8.565 -20.705 1.725 1.00 0.93 H new ATOM 0 HD12 ILE A 48 -7.335 -20.456 0.463 1.00 0.93 H new ATOM 0 HD13 ILE A 48 -8.554 -21.739 0.277 1.00 0.93 H new ATOM 818 N ILE A 49 -3.521 -24.077 -0.548 1.00 0.85 N ATOM 819 CA ILE A 49 -2.810 -25.009 -1.480 1.00 0.98 C ATOM 820 C ILE A 49 -1.808 -25.873 -0.705 1.00 0.98 C ATOM 821 O ILE A 49 -1.615 -27.031 -1.012 1.00 1.10 O ATOM 822 CB ILE A 49 -2.083 -24.104 -2.476 1.00 1.01 C ATOM 823 CG1 ILE A 49 -3.105 -23.341 -3.328 1.00 1.05 C ATOM 824 CG2 ILE A 49 -1.197 -24.947 -3.399 1.00 1.17 C ATOM 825 CD1 ILE A 49 -2.412 -22.175 -4.037 1.00 1.07 C ATOM 0 H ILE A 49 -3.415 -23.086 -0.766 1.00 0.85 H new ATOM 0 HA ILE A 49 -3.497 -25.692 -1.980 1.00 0.98 H new ATOM 0 HB ILE A 49 -1.466 -23.398 -1.921 1.00 1.01 H new ATOM 0 HG12 ILE A 49 -3.555 -24.010 -4.061 1.00 1.05 H new ATOM 0 HG13 ILE A 49 -3.913 -22.969 -2.698 1.00 1.05 H new ATOM 0 HG21 ILE A 49 -0.683 -24.295 -4.105 1.00 1.17 H new ATOM 0 HG22 ILE A 49 -0.462 -25.488 -2.803 1.00 1.17 H new ATOM 0 HG23 ILE A 49 -1.815 -25.659 -3.946 1.00 1.17 H new ATOM 0 HD11 ILE A 49 -3.139 -21.633 -4.642 1.00 1.07 H new ATOM 0 HD12 ILE A 49 -1.983 -21.501 -3.295 1.00 1.07 H new ATOM 0 HD13 ILE A 49 -1.619 -22.559 -4.679 1.00 1.07 H new