USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=4 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 Single : A 4 LYS NZ :NH3+ -98:sc= 0.0774 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.331 K(o=0.33,f=-6.9!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 105:sc= 0.989 USER MOD Single : A 11 SER OG : rot 90:sc= 1.07 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.33 X(o=-0.33,f=-0.031) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 18.143 13.672 -3.486 1.00 0.44 N ATOM 46 CA LYS A 4 16.927 12.898 -3.903 1.00 0.44 C ATOM 47 C LYS A 4 16.344 12.088 -2.728 1.00 0.39 C ATOM 48 O LYS A 4 15.163 11.793 -2.695 1.00 0.39 O ATOM 49 CB LYS A 4 17.415 11.963 -5.016 1.00 0.51 C ATOM 50 CG LYS A 4 17.706 12.769 -6.287 1.00 0.57 C ATOM 51 CD LYS A 4 16.389 13.237 -6.922 1.00 0.59 C ATOM 52 CE LYS A 4 16.646 14.481 -7.782 1.00 0.64 C ATOM 53 NZ LYS A 4 16.318 15.642 -6.901 1.00 0.59 N ATOM 0 HA LYS A 4 16.127 13.558 -4.238 1.00 0.44 H new ATOM 0 HB2 LYS A 4 18.315 11.439 -4.694 1.00 0.51 H new ATOM 0 HB3 LYS A 4 16.660 11.204 -5.222 1.00 0.51 H new ATOM 0 HG2 LYS A 4 18.330 13.630 -6.047 1.00 0.57 H new ATOM 0 HG3 LYS A 4 18.265 12.158 -6.996 1.00 0.57 H new ATOM 0 HD2 LYS A 4 15.965 12.441 -7.534 1.00 0.59 H new ATOM 0 HD3 LYS A 4 15.659 13.464 -6.145 1.00 0.59 H new ATOM 0 HE2 LYS A 4 17.683 14.521 -8.116 1.00 0.64 H new ATOM 0 HE3 LYS A 4 16.023 14.477 -8.676 1.00 0.64 H new ATOM 0 HZ1 LYS A 4 15.354 15.973 -7.108 1.00 0.59 H new ATOM 0 HZ2 LYS A 4 16.378 15.350 -5.905 1.00 0.59 H new ATOM 0 HZ3 LYS A 4 16.994 16.413 -7.077 1.00 0.59 H new ATOM 67 N VAL A 5 17.159 11.739 -1.764 1.00 0.39 N ATOM 68 CA VAL A 5 16.654 10.957 -0.588 1.00 0.40 C ATOM 69 C VAL A 5 15.574 11.746 0.163 1.00 0.35 C ATOM 70 O VAL A 5 14.550 11.210 0.546 1.00 0.35 O ATOM 71 CB VAL A 5 17.876 10.705 0.307 1.00 0.44 C ATOM 72 CG1 VAL A 5 18.360 12.015 0.939 1.00 0.43 C ATOM 73 CG2 VAL A 5 17.484 9.730 1.417 1.00 0.50 C ATOM 0 H VAL A 5 18.154 11.961 -1.739 1.00 0.39 H new ATOM 0 HA VAL A 5 16.193 10.019 -0.898 1.00 0.40 H new ATOM 0 HB VAL A 5 18.680 10.289 -0.300 1.00 0.44 H new ATOM 0 HG11 VAL A 5 19.226 11.816 1.570 1.00 0.43 H new ATOM 0 HG12 VAL A 5 18.637 12.718 0.153 1.00 0.43 H new ATOM 0 HG13 VAL A 5 17.561 12.444 1.544 1.00 0.43 H new ATOM 0 HG21 VAL A 5 18.345 9.544 2.059 1.00 0.50 H new ATOM 0 HG22 VAL A 5 16.676 10.159 2.009 1.00 0.50 H new ATOM 0 HG23 VAL A 5 17.151 8.791 0.975 1.00 0.50 H new ATOM 83 N GLN A 6 15.780 13.019 0.349 1.00 0.33 N ATOM 84 CA GLN A 6 14.757 13.848 1.040 1.00 0.31 C ATOM 85 C GLN A 6 13.636 14.170 0.052 1.00 0.28 C ATOM 86 O GLN A 6 12.499 14.387 0.430 1.00 0.28 O ATOM 87 CB GLN A 6 15.484 15.122 1.487 1.00 0.35 C ATOM 88 CG GLN A 6 16.326 14.833 2.741 1.00 0.39 C ATOM 89 CD GLN A 6 15.475 14.128 3.805 1.00 0.41 C ATOM 90 OE1 GLN A 6 14.328 14.476 4.019 1.00 0.45 O ATOM 91 NE2 GLN A 6 15.988 13.149 4.489 1.00 0.48 N ATOM 0 H GLN A 6 16.616 13.522 0.051 1.00 0.33 H new ATOM 0 HA GLN A 6 14.309 13.343 1.896 1.00 0.31 H new ATOM 0 HB2 GLN A 6 16.125 15.486 0.684 1.00 0.35 H new ATOM 0 HB3 GLN A 6 14.760 15.909 1.698 1.00 0.35 H new ATOM 0 HG2 GLN A 6 17.180 14.209 2.478 1.00 0.39 H new ATOM 0 HG3 GLN A 6 16.723 15.765 3.143 1.00 0.39 H new ATOM 0 HE21 GLN A 6 16.948 12.853 4.314 1.00 0.48 H new ATOM 0 HE22 GLN A 6 15.430 12.677 5.201 1.00 0.48 H new ATOM 100 N TYR A 7 13.960 14.166 -1.220 1.00 0.29 N ATOM 101 CA TYR A 7 12.938 14.437 -2.277 1.00 0.31 C ATOM 102 C TYR A 7 11.822 13.394 -2.180 1.00 0.28 C ATOM 103 O TYR A 7 10.657 13.723 -2.036 1.00 0.28 O ATOM 104 CB TYR A 7 13.692 14.291 -3.604 1.00 0.36 C ATOM 105 CG TYR A 7 14.025 15.651 -4.165 1.00 0.42 C ATOM 106 CD1 TYR A 7 15.212 16.290 -3.790 1.00 0.46 C ATOM 107 CD2 TYR A 7 13.153 16.269 -5.068 1.00 0.49 C ATOM 108 CE1 TYR A 7 15.528 17.546 -4.319 1.00 0.54 C ATOM 109 CE2 TYR A 7 13.468 17.527 -5.595 1.00 0.58 C ATOM 110 CZ TYR A 7 14.656 18.164 -5.221 1.00 0.59 C ATOM 111 OH TYR A 7 14.969 19.399 -5.744 1.00 0.69 O ATOM 0 H TYR A 7 14.900 13.984 -1.573 1.00 0.29 H new ATOM 0 HA TYR A 7 12.480 15.421 -2.179 1.00 0.31 H new ATOM 0 HB2 TYR A 7 14.607 13.719 -3.450 1.00 0.36 H new ATOM 0 HB3 TYR A 7 13.084 13.734 -4.317 1.00 0.36 H new ATOM 0 HD1 TYR A 7 15.884 15.813 -3.092 1.00 0.46 H new ATOM 0 HD2 TYR A 7 12.237 15.776 -5.358 1.00 0.49 H new ATOM 0 HE1 TYR A 7 16.445 18.038 -4.031 1.00 0.54 H new ATOM 0 HE2 TYR A 7 12.794 18.006 -6.290 1.00 0.58 H new ATOM 0 HH TYR A 7 14.258 19.685 -6.355 1.00 0.69 H new ATOM 121 N LEU A 8 12.180 12.135 -2.238 1.00 0.30 N ATOM 122 CA LEU A 8 11.153 11.060 -2.126 1.00 0.32 C ATOM 123 C LEU A 8 10.594 11.023 -0.694 1.00 0.28 C ATOM 124 O LEU A 8 9.431 10.739 -0.484 1.00 0.30 O ATOM 125 CB LEU A 8 11.889 9.760 -2.491 1.00 0.39 C ATOM 126 CG LEU A 8 12.974 9.435 -1.456 1.00 0.39 C ATOM 127 CD1 LEU A 8 12.417 8.474 -0.403 1.00 0.47 C ATOM 128 CD2 LEU A 8 14.160 8.775 -2.159 1.00 0.47 C ATOM 0 H LEU A 8 13.139 11.808 -2.358 1.00 0.30 H new ATOM 0 HA LEU A 8 10.298 11.218 -2.784 1.00 0.32 H new ATOM 0 HB2 LEU A 8 11.176 8.937 -2.547 1.00 0.39 H new ATOM 0 HB3 LEU A 8 12.340 9.858 -3.478 1.00 0.39 H new ATOM 0 HG LEU A 8 13.295 10.357 -0.971 1.00 0.39 H new ATOM 0 HD11 LEU A 8 13.192 8.247 0.329 1.00 0.47 H new ATOM 0 HD12 LEU A 8 11.568 8.937 0.100 1.00 0.47 H new ATOM 0 HD13 LEU A 8 12.094 7.552 -0.886 1.00 0.47 H new ATOM 0 HD21 LEU A 8 14.933 8.542 -1.427 1.00 0.47 H new ATOM 0 HD22 LEU A 8 13.830 7.856 -2.643 1.00 0.47 H new ATOM 0 HD23 LEU A 8 14.563 9.456 -2.909 1.00 0.47 H new ATOM 140 N THR A 9 11.408 11.338 0.289 1.00 0.28 N ATOM 141 CA THR A 9 10.922 11.346 1.707 1.00 0.29 C ATOM 142 C THR A 9 9.863 12.442 1.881 1.00 0.25 C ATOM 143 O THR A 9 8.752 12.179 2.305 1.00 0.27 O ATOM 144 CB THR A 9 12.159 11.642 2.566 1.00 0.33 C ATOM 145 OG1 THR A 9 13.113 10.602 2.397 1.00 0.38 O ATOM 146 CG2 THR A 9 11.763 11.724 4.041 1.00 0.40 C ATOM 0 H THR A 9 12.389 11.590 0.169 1.00 0.28 H new ATOM 0 HA THR A 9 10.461 10.401 1.993 1.00 0.29 H new ATOM 0 HB THR A 9 12.589 12.594 2.254 1.00 0.33 H new ATOM 0 HG1 THR A 9 13.844 10.918 1.826 1.00 0.38 H new ATOM 0 HG21 THR A 9 12.646 11.934 4.644 1.00 0.40 H new ATOM 0 HG22 THR A 9 11.032 12.521 4.178 1.00 0.40 H new ATOM 0 HG23 THR A 9 11.328 10.775 4.354 1.00 0.40 H new ATOM 154 N ARG A 10 10.189 13.667 1.534 1.00 0.23 N ATOM 155 CA ARG A 10 9.188 14.775 1.659 1.00 0.24 C ATOM 156 C ARG A 10 7.973 14.477 0.775 1.00 0.21 C ATOM 157 O ARG A 10 6.850 14.780 1.115 1.00 0.23 O ATOM 158 CB ARG A 10 9.911 16.030 1.172 1.00 0.27 C ATOM 159 CG ARG A 10 10.316 16.891 2.376 1.00 0.35 C ATOM 160 CD ARG A 10 11.599 16.337 3.005 1.00 0.38 C ATOM 161 NE ARG A 10 11.147 15.611 4.231 1.00 0.41 N ATOM 162 CZ ARG A 10 11.673 15.883 5.388 1.00 0.48 C ATOM 163 NH1 ARG A 10 12.905 15.568 5.629 1.00 0.52 N ATOM 164 NH2 ARG A 10 10.959 16.467 6.301 1.00 0.58 N ATOM 0 H ARG A 10 11.101 13.945 1.171 1.00 0.23 H new ATOM 0 HA ARG A 10 8.825 14.892 2.680 1.00 0.24 H new ATOM 0 HB2 ARG A 10 10.794 15.753 0.597 1.00 0.27 H new ATOM 0 HB3 ARG A 10 9.263 16.600 0.506 1.00 0.27 H new ATOM 0 HG2 ARG A 10 10.471 17.923 2.061 1.00 0.35 H new ATOM 0 HG3 ARG A 10 9.514 16.901 3.114 1.00 0.35 H new ATOM 0 HD2 ARG A 10 12.118 15.668 2.319 1.00 0.38 H new ATOM 0 HD3 ARG A 10 12.294 17.139 3.255 1.00 0.38 H new ATOM 0 HE ARG A 10 10.421 14.898 4.159 1.00 0.41 H new ATOM 0 HH11 ARG A 10 13.463 15.106 4.911 1.00 0.52 H new ATOM 0 HH12 ARG A 10 13.318 15.782 6.537 1.00 0.52 H new ATOM 0 HH21 ARG A 10 9.987 16.711 6.110 1.00 0.58 H new ATOM 0 HH22 ARG A 10 11.369 16.681 7.210 1.00 0.58 H new ATOM 178 N SER A 11 8.199 13.857 -0.344 1.00 0.20 N ATOM 179 CA SER A 11 7.071 13.493 -1.253 1.00 0.21 C ATOM 180 C SER A 11 6.251 12.366 -0.621 1.00 0.20 C ATOM 181 O SER A 11 5.039 12.324 -0.722 1.00 0.20 O ATOM 182 CB SER A 11 7.737 12.996 -2.529 1.00 0.25 C ATOM 183 OG SER A 11 8.480 14.054 -3.121 1.00 0.29 O ATOM 0 H SER A 11 9.124 13.582 -0.675 1.00 0.20 H new ATOM 0 HA SER A 11 6.399 14.331 -1.441 1.00 0.21 H new ATOM 0 HB2 SER A 11 8.395 12.157 -2.305 1.00 0.25 H new ATOM 0 HB3 SER A 11 6.983 12.632 -3.227 1.00 0.25 H new ATOM 0 HG SER A 11 9.395 14.047 -2.771 1.00 0.29 H new ATOM 189 N ALA A 12 6.921 11.459 0.043 1.00 0.21 N ATOM 190 CA ALA A 12 6.228 10.324 0.713 1.00 0.24 C ATOM 191 C ALA A 12 5.443 10.846 1.905 1.00 0.23 C ATOM 192 O ALA A 12 4.387 10.353 2.248 1.00 0.25 O ATOM 193 CB ALA A 12 7.352 9.409 1.180 1.00 0.29 C ATOM 0 H ALA A 12 7.935 11.460 0.149 1.00 0.21 H new ATOM 0 HA ALA A 12 5.526 9.808 0.058 1.00 0.24 H new ATOM 0 HB1 ALA A 12 6.928 8.542 1.687 1.00 0.29 H new ATOM 0 HB2 ALA A 12 7.933 9.078 0.319 1.00 0.29 H new ATOM 0 HB3 ALA A 12 8.000 9.951 1.868 1.00 0.29 H new ATOM 199 N ILE A 13 5.967 11.849 2.535 1.00 0.22 N ATOM 200 CA ILE A 13 5.282 12.441 3.708 1.00 0.25 C ATOM 201 C ILE A 13 4.375 13.602 3.269 1.00 0.23 C ATOM 202 O ILE A 13 3.456 13.964 3.971 1.00 0.26 O ATOM 203 CB ILE A 13 6.400 12.944 4.619 1.00 0.29 C ATOM 204 CG1 ILE A 13 5.868 13.104 6.046 1.00 0.35 C ATOM 205 CG2 ILE A 13 6.887 14.296 4.107 1.00 0.28 C ATOM 206 CD1 ILE A 13 7.027 13.005 7.041 1.00 0.64 C ATOM 0 H ILE A 13 6.852 12.291 2.285 1.00 0.22 H new ATOM 0 HA ILE A 13 4.644 11.718 4.216 1.00 0.25 H new ATOM 0 HB ILE A 13 7.222 12.229 4.619 1.00 0.29 H new ATOM 0 HG12 ILE A 13 5.366 14.066 6.152 1.00 0.35 H new ATOM 0 HG13 ILE A 13 5.127 12.333 6.257 1.00 0.35 H new ATOM 0 HG21 ILE A 13 7.686 14.663 4.752 1.00 0.28 H new ATOM 0 HG22 ILE A 13 7.263 14.186 3.090 1.00 0.28 H new ATOM 0 HG23 ILE A 13 6.060 15.007 4.113 1.00 0.28 H new ATOM 0 HD11 ILE A 13 6.646 13.119 8.056 1.00 0.64 H new ATOM 0 HD12 ILE A 13 7.510 12.033 6.942 1.00 0.64 H new ATOM 0 HD13 ILE A 13 7.752 13.793 6.835 1.00 0.64 H new ATOM 218 N ARG A 14 4.607 14.171 2.100 1.00 0.20 N ATOM 219 CA ARG A 14 3.719 15.299 1.626 1.00 0.22 C ATOM 220 C ARG A 14 2.286 14.800 1.717 1.00 0.21 C ATOM 221 O ARG A 14 1.397 15.452 2.221 1.00 0.24 O ATOM 222 CB ARG A 14 4.141 15.569 0.169 1.00 0.23 C ATOM 223 CG ARG A 14 2.913 15.671 -0.752 1.00 0.25 C ATOM 224 CD ARG A 14 3.372 15.906 -2.195 1.00 0.29 C ATOM 225 NE ARG A 14 3.309 17.386 -2.391 1.00 0.33 N ATOM 226 CZ ARG A 14 2.161 17.983 -2.510 1.00 0.36 C ATOM 227 NH1 ARG A 14 1.583 18.051 -3.667 1.00 0.41 N ATOM 228 NH2 ARG A 14 1.601 18.508 -1.469 1.00 0.38 N ATOM 0 H ARG A 14 5.359 13.910 1.462 1.00 0.20 H new ATOM 0 HA ARG A 14 3.802 16.216 2.210 1.00 0.22 H new ATOM 0 HB2 ARG A 14 4.715 16.494 0.119 1.00 0.23 H new ATOM 0 HB3 ARG A 14 4.795 14.769 -0.178 1.00 0.23 H new ATOM 0 HG2 ARG A 14 2.323 14.756 -0.692 1.00 0.25 H new ATOM 0 HG3 ARG A 14 2.269 16.488 -0.427 1.00 0.25 H new ATOM 0 HD2 ARG A 14 4.383 15.531 -2.352 1.00 0.29 H new ATOM 0 HD3 ARG A 14 2.726 15.387 -2.903 1.00 0.29 H new ATOM 0 HE ARG A 14 4.171 17.930 -2.432 1.00 0.33 H new ATOM 0 HH11 ARG A 14 2.029 17.636 -4.485 1.00 0.41 H new ATOM 0 HH12 ARG A 14 0.682 18.520 -3.760 1.00 0.41 H new ATOM 0 HH21 ARG A 14 2.060 18.452 -0.560 1.00 0.38 H new ATOM 0 HH22 ARG A 14 0.700 18.978 -1.557 1.00 0.38 H new ATOM 465 N LEU A 29 -5.469 4.284 1.819 1.00 0.31 N ATOM 466 CA LEU A 29 -6.407 3.358 2.518 1.00 0.34 C ATOM 467 C LEU A 29 -6.905 2.329 1.502 1.00 0.35 C ATOM 468 O LEU A 29 -6.993 1.148 1.784 1.00 0.40 O ATOM 469 CB LEU A 29 -7.539 4.264 3.050 1.00 0.35 C ATOM 470 CG LEU A 29 -8.908 3.855 2.489 1.00 0.37 C ATOM 471 CD1 LEU A 29 -9.424 2.621 3.230 1.00 0.45 C ATOM 472 CD2 LEU A 29 -9.896 5.005 2.683 1.00 0.40 C ATOM 0 HA LEU A 29 -5.959 2.800 3.340 1.00 0.34 H new ATOM 0 HB2 LEU A 29 -7.563 4.215 4.139 1.00 0.35 H new ATOM 0 HB3 LEU A 29 -7.331 5.300 2.782 1.00 0.35 H new ATOM 0 HG LEU A 29 -8.808 3.625 1.428 1.00 0.37 H new ATOM 0 HD11 LEU A 29 -10.396 2.335 2.828 1.00 0.45 H new ATOM 0 HD12 LEU A 29 -8.721 1.798 3.100 1.00 0.45 H new ATOM 0 HD13 LEU A 29 -9.523 2.849 4.291 1.00 0.45 H new ATOM 0 HD21 LEU A 29 -10.870 4.719 2.286 1.00 0.40 H new ATOM 0 HD22 LEU A 29 -9.989 5.229 3.746 1.00 0.40 H new ATOM 0 HD23 LEU A 29 -9.535 5.888 2.156 1.00 0.40 H new ATOM 484 N GLN A 30 -7.212 2.780 0.312 1.00 0.34 N ATOM 485 CA GLN A 30 -7.690 1.847 -0.744 1.00 0.37 C ATOM 486 C GLN A 30 -6.576 0.874 -1.132 1.00 0.38 C ATOM 487 O GLN A 30 -6.781 -0.323 -1.207 1.00 0.40 O ATOM 488 CB GLN A 30 -8.079 2.731 -1.932 1.00 0.38 C ATOM 489 CG GLN A 30 -9.556 3.121 -1.817 1.00 0.44 C ATOM 490 CD GLN A 30 -9.936 4.038 -2.980 1.00 0.46 C ATOM 491 OE1 GLN A 30 -10.652 3.643 -3.873 1.00 0.61 O ATOM 492 NE2 GLN A 30 -9.482 5.254 -3.007 1.00 0.48 N ATOM 0 H GLN A 30 -7.151 3.758 0.029 1.00 0.34 H new ATOM 0 HA GLN A 30 -8.533 1.245 -0.405 1.00 0.37 H new ATOM 0 HB2 GLN A 30 -7.456 3.625 -1.953 1.00 0.38 H new ATOM 0 HB3 GLN A 30 -7.904 2.199 -2.867 1.00 0.38 H new ATOM 0 HG2 GLN A 30 -10.180 2.228 -1.826 1.00 0.44 H new ATOM 0 HG3 GLN A 30 -9.736 3.626 -0.868 1.00 0.44 H new ATOM 0 HE21 GLN A 30 -8.879 5.590 -2.256 1.00 0.48 H new ATOM 0 HE22 GLN A 30 -9.729 5.873 -3.779 1.00 0.48 H new ATOM 501 N ASN A 31 -5.393 1.385 -1.359 1.00 0.37 N ATOM 502 CA ASN A 31 -4.245 0.501 -1.734 1.00 0.40 C ATOM 503 C ASN A 31 -4.084 -0.608 -0.692 1.00 0.42 C ATOM 504 O ASN A 31 -4.020 -1.778 -1.018 1.00 0.45 O ATOM 505 CB ASN A 31 -3.009 1.416 -1.737 1.00 0.41 C ATOM 506 CG ASN A 31 -2.834 2.073 -3.109 1.00 0.42 C ATOM 507 OD1 ASN A 31 -2.603 3.261 -3.198 1.00 0.43 O ATOM 508 ND2 ASN A 31 -2.918 1.351 -4.188 1.00 0.53 N ATOM 0 H ASN A 31 -5.171 2.379 -1.301 1.00 0.37 H new ATOM 0 HA ASN A 31 -4.393 0.021 -2.702 1.00 0.40 H new ATOM 0 HB2 ASN A 31 -3.115 2.183 -0.970 1.00 0.41 H new ATOM 0 HB3 ASN A 31 -2.120 0.837 -1.488 1.00 0.41 H new ATOM 0 HD21 ASN A 31 -2.790 1.784 -5.103 1.00 0.53 H new ATOM 0 HD22 ASN A 31 -3.112 0.352 -4.119 1.00 0.53 H new ATOM 515 N LEU A 32 -4.047 -0.239 0.556 1.00 0.41 N ATOM 516 CA LEU A 32 -3.917 -1.241 1.644 1.00 0.43 C ATOM 517 C LEU A 32 -5.137 -2.154 1.648 1.00 0.43 C ATOM 518 O LEU A 32 -5.013 -3.352 1.728 1.00 0.46 O ATOM 519 CB LEU A 32 -3.834 -0.424 2.941 1.00 0.44 C ATOM 520 CG LEU A 32 -2.367 -0.251 3.355 1.00 0.48 C ATOM 521 CD1 LEU A 32 -1.577 0.403 2.220 1.00 0.47 C ATOM 522 CD2 LEU A 32 -2.293 0.640 4.596 1.00 0.51 C ATOM 0 H LEU A 32 -4.102 0.729 0.871 1.00 0.41 H new ATOM 0 HA LEU A 32 -3.042 -1.879 1.524 1.00 0.43 H new ATOM 0 HB2 LEU A 32 -4.298 0.552 2.797 1.00 0.44 H new ATOM 0 HB3 LEU A 32 -4.388 -0.926 3.734 1.00 0.44 H new ATOM 0 HG LEU A 32 -1.940 -1.230 3.574 1.00 0.48 H new ATOM 0 HD11 LEU A 32 -0.537 0.522 2.522 1.00 0.47 H new ATOM 0 HD12 LEU A 32 -1.627 -0.227 1.332 1.00 0.47 H new ATOM 0 HD13 LEU A 32 -2.004 1.381 1.996 1.00 0.47 H new ATOM 0 HD21 LEU A 32 -1.252 0.765 4.893 1.00 0.51 H new ATOM 0 HD22 LEU A 32 -2.725 1.615 4.370 1.00 0.51 H new ATOM 0 HD23 LEU A 32 -2.849 0.176 5.411 1.00 0.51 H new ATOM 534 N PHE A 33 -6.312 -1.599 1.541 1.00 0.40 N ATOM 535 CA PHE A 33 -7.542 -2.452 1.526 1.00 0.42 C ATOM 536 C PHE A 33 -7.484 -3.448 0.357 1.00 0.42 C ATOM 537 O PHE A 33 -7.721 -4.629 0.529 1.00 0.45 O ATOM 538 CB PHE A 33 -8.708 -1.474 1.353 1.00 0.41 C ATOM 539 CG PHE A 33 -9.438 -1.325 2.667 1.00 0.46 C ATOM 540 CD1 PHE A 33 -8.857 -0.601 3.715 1.00 0.55 C ATOM 541 CD2 PHE A 33 -10.697 -1.912 2.838 1.00 0.60 C ATOM 542 CE1 PHE A 33 -9.533 -0.464 4.933 1.00 0.63 C ATOM 543 CE2 PHE A 33 -11.373 -1.777 4.056 1.00 0.70 C ATOM 544 CZ PHE A 33 -10.792 -1.051 5.103 1.00 0.66 C ATOM 0 H PHE A 33 -6.478 -0.596 1.463 1.00 0.40 H new ATOM 0 HA PHE A 33 -7.645 -3.043 2.436 1.00 0.42 H new ATOM 0 HB2 PHE A 33 -8.338 -0.505 1.018 1.00 0.41 H new ATOM 0 HB3 PHE A 33 -9.390 -1.837 0.584 1.00 0.41 H new ATOM 0 HD1 PHE A 33 -7.886 -0.147 3.583 1.00 0.55 H new ATOM 0 HD2 PHE A 33 -11.147 -2.469 2.030 1.00 0.60 H new ATOM 0 HE1 PHE A 33 -9.083 0.094 5.741 1.00 0.63 H new ATOM 0 HE2 PHE A 33 -12.343 -2.233 4.188 1.00 0.70 H new ATOM 0 HZ PHE A 33 -11.315 -0.944 6.042 1.00 0.66 H new ATOM 554 N ILE A 34 -7.151 -2.986 -0.825 1.00 0.41 N ATOM 555 CA ILE A 34 -7.062 -3.913 -1.998 1.00 0.44 C ATOM 556 C ILE A 34 -5.803 -4.791 -1.892 1.00 0.45 C ATOM 557 O ILE A 34 -5.843 -5.977 -2.169 1.00 0.47 O ATOM 558 CB ILE A 34 -6.992 -2.991 -3.222 1.00 0.47 C ATOM 559 CG1 ILE A 34 -8.380 -2.408 -3.496 1.00 0.50 C ATOM 560 CG2 ILE A 34 -6.531 -3.779 -4.452 1.00 0.55 C ATOM 561 CD1 ILE A 34 -8.255 -0.914 -3.790 1.00 0.55 C ATOM 0 H ILE A 34 -6.937 -2.009 -1.028 1.00 0.41 H new ATOM 0 HA ILE A 34 -7.909 -4.597 -2.055 1.00 0.44 H new ATOM 0 HB ILE A 34 -6.281 -2.190 -3.021 1.00 0.47 H new ATOM 0 HG12 ILE A 34 -8.840 -2.919 -4.342 1.00 0.50 H new ATOM 0 HG13 ILE A 34 -9.030 -2.567 -2.635 1.00 0.50 H new ATOM 0 HG21 ILE A 34 -6.485 -3.114 -5.314 1.00 0.55 H new ATOM 0 HG22 ILE A 34 -5.543 -4.200 -4.265 1.00 0.55 H new ATOM 0 HG23 ILE A 34 -7.236 -4.585 -4.653 1.00 0.55 H new ATOM 0 HD11 ILE A 34 -9.243 -0.498 -3.985 1.00 0.55 H new ATOM 0 HD12 ILE A 34 -7.812 -0.410 -2.931 1.00 0.55 H new ATOM 0 HD13 ILE A 34 -7.620 -0.767 -4.664 1.00 0.55 H new ATOM 573 N ASN A 35 -4.692 -4.226 -1.478 1.00 0.46 N ATOM 574 CA ASN A 35 -3.446 -5.023 -1.343 1.00 0.49 C ATOM 575 C ASN A 35 -3.595 -5.994 -0.183 1.00 0.48 C ATOM 576 O ASN A 35 -3.266 -7.160 -0.291 1.00 0.49 O ATOM 577 CB ASN A 35 -2.340 -4.001 -1.065 1.00 0.54 C ATOM 578 CG ASN A 35 -0.986 -4.701 -1.052 1.00 0.63 C ATOM 579 OD1 ASN A 35 -0.496 -5.082 -0.011 1.00 0.71 O ATOM 580 ND2 ASN A 35 -0.354 -4.891 -2.172 1.00 0.74 N ATOM 0 H ASN A 35 -4.602 -3.241 -1.228 1.00 0.46 H new ATOM 0 HA ASN A 35 -3.222 -5.612 -2.233 1.00 0.49 H new ATOM 0 HB2 ASN A 35 -2.351 -3.223 -1.828 1.00 0.54 H new ATOM 0 HB3 ASN A 35 -2.516 -3.511 -0.107 1.00 0.54 H new ATOM 0 HD21 ASN A 35 0.552 -5.360 -2.173 1.00 0.74 H new ATOM 0 HD22 ASN A 35 -0.764 -4.571 -3.050 1.00 0.74 H new ATOM 587 N PHE A 36 -4.101 -5.518 0.921 1.00 0.46 N ATOM 588 CA PHE A 36 -4.283 -6.418 2.093 1.00 0.48 C ATOM 589 C PHE A 36 -5.213 -7.575 1.717 1.00 0.45 C ATOM 590 O PHE A 36 -4.919 -8.731 1.966 1.00 0.46 O ATOM 591 CB PHE A 36 -4.901 -5.552 3.196 1.00 0.50 C ATOM 592 CG PHE A 36 -5.101 -6.380 4.441 1.00 0.59 C ATOM 593 CD1 PHE A 36 -3.997 -6.753 5.217 1.00 0.73 C ATOM 594 CD2 PHE A 36 -6.389 -6.774 4.817 1.00 0.69 C ATOM 595 CE1 PHE A 36 -4.184 -7.523 6.370 1.00 0.87 C ATOM 596 CE2 PHE A 36 -6.576 -7.543 5.971 1.00 0.84 C ATOM 597 CZ PHE A 36 -5.472 -7.919 6.747 1.00 0.88 C ATOM 0 H PHE A 36 -4.394 -4.551 1.062 1.00 0.46 H new ATOM 0 HA PHE A 36 -3.342 -6.857 2.425 1.00 0.48 H new ATOM 0 HB2 PHE A 36 -4.252 -4.704 3.412 1.00 0.50 H new ATOM 0 HB3 PHE A 36 -5.855 -5.146 2.861 1.00 0.50 H new ATOM 0 HD1 PHE A 36 -3.003 -6.447 4.926 1.00 0.73 H new ATOM 0 HD2 PHE A 36 -7.239 -6.485 4.217 1.00 0.69 H new ATOM 0 HE1 PHE A 36 -3.333 -7.812 6.970 1.00 0.87 H new ATOM 0 HE2 PHE A 36 -7.571 -7.846 6.263 1.00 0.84 H new ATOM 0 HZ PHE A 36 -5.615 -8.515 7.636 1.00 0.88 H new ATOM 607 N ALA A 37 -6.317 -7.266 1.090 1.00 0.42 N ATOM 608 CA ALA A 37 -7.266 -8.334 0.661 1.00 0.42 C ATOM 609 C ALA A 37 -6.558 -9.276 -0.322 1.00 0.41 C ATOM 610 O ALA A 37 -6.625 -10.487 -0.194 1.00 0.42 O ATOM 611 CB ALA A 37 -8.420 -7.593 -0.026 1.00 0.45 C ATOM 0 H ALA A 37 -6.603 -6.315 0.856 1.00 0.42 H new ATOM 0 HA ALA A 37 -7.624 -8.941 1.492 1.00 0.42 H new ATOM 0 HB1 ALA A 37 -9.161 -8.314 -0.370 1.00 0.45 H new ATOM 0 HB2 ALA A 37 -8.884 -6.906 0.682 1.00 0.45 H new ATOM 0 HB3 ALA A 37 -8.036 -7.032 -0.878 1.00 0.45 H new ATOM 617 N LEU A 38 -5.856 -8.727 -1.286 1.00 0.43 N ATOM 618 CA LEU A 38 -5.121 -9.587 -2.263 1.00 0.47 C ATOM 619 C LEU A 38 -4.066 -10.418 -1.527 1.00 0.46 C ATOM 620 O LEU A 38 -3.969 -11.614 -1.717 1.00 0.46 O ATOM 621 CB LEU A 38 -4.460 -8.616 -3.248 1.00 0.55 C ATOM 622 CG LEU A 38 -5.470 -8.194 -4.317 1.00 0.61 C ATOM 623 CD1 LEU A 38 -4.945 -6.965 -5.059 1.00 0.71 C ATOM 624 CD2 LEU A 38 -5.668 -9.338 -5.313 1.00 0.74 C ATOM 0 H LEU A 38 -5.762 -7.723 -1.437 1.00 0.43 H new ATOM 0 HA LEU A 38 -5.780 -10.286 -2.779 1.00 0.47 H new ATOM 0 HB2 LEU A 38 -4.092 -7.739 -2.716 1.00 0.55 H new ATOM 0 HB3 LEU A 38 -3.597 -9.090 -3.717 1.00 0.55 H new ATOM 0 HG LEU A 38 -6.421 -7.955 -3.841 1.00 0.61 H new ATOM 0 HD11 LEU A 38 -5.665 -6.665 -5.820 1.00 0.71 H new ATOM 0 HD12 LEU A 38 -4.802 -6.147 -4.353 1.00 0.71 H new ATOM 0 HD13 LEU A 38 -3.994 -7.205 -5.534 1.00 0.71 H new ATOM 0 HD21 LEU A 38 -6.388 -9.037 -6.074 1.00 0.74 H new ATOM 0 HD22 LEU A 38 -4.716 -9.576 -5.787 1.00 0.74 H new ATOM 0 HD23 LEU A 38 -6.042 -10.217 -4.788 1.00 0.74 H new ATOM 636 N ILE A 39 -3.291 -9.801 -0.668 1.00 0.48 N ATOM 637 CA ILE A 39 -2.263 -10.576 0.095 1.00 0.53 C ATOM 638 C ILE A 39 -2.967 -11.666 0.912 1.00 0.49 C ATOM 639 O ILE A 39 -2.543 -12.807 0.936 1.00 0.51 O ATOM 640 CB ILE A 39 -1.578 -9.549 1.011 1.00 0.60 C ATOM 641 CG1 ILE A 39 -0.662 -8.642 0.176 1.00 0.68 C ATOM 642 CG2 ILE A 39 -0.746 -10.267 2.080 1.00 0.69 C ATOM 643 CD1 ILE A 39 0.428 -9.479 -0.503 1.00 0.78 C ATOM 0 H ILE A 39 -3.325 -8.802 -0.463 1.00 0.48 H new ATOM 0 HA ILE A 39 -1.535 -11.070 -0.548 1.00 0.53 H new ATOM 0 HB ILE A 39 -2.344 -8.946 1.499 1.00 0.60 H new ATOM 0 HG12 ILE A 39 -1.248 -8.114 -0.576 1.00 0.68 H new ATOM 0 HG13 ILE A 39 -0.206 -7.885 0.814 1.00 0.68 H new ATOM 0 HG21 ILE A 39 -0.265 -9.530 2.723 1.00 0.69 H new ATOM 0 HG22 ILE A 39 -1.396 -10.903 2.680 1.00 0.69 H new ATOM 0 HG23 ILE A 39 0.016 -10.879 1.598 1.00 0.69 H new ATOM 0 HD11 ILE A 39 1.073 -8.827 -1.093 1.00 0.78 H new ATOM 0 HD12 ILE A 39 1.023 -9.987 0.256 1.00 0.78 H new ATOM 0 HD13 ILE A 39 -0.035 -10.219 -1.156 1.00 0.78 H new ATOM 655 N LEU A 40 -4.057 -11.328 1.559 1.00 0.45 N ATOM 656 CA LEU A 40 -4.810 -12.341 2.352 1.00 0.47 C ATOM 657 C LEU A 40 -5.333 -13.449 1.429 1.00 0.41 C ATOM 658 O LEU A 40 -5.168 -14.623 1.706 1.00 0.43 O ATOM 659 CB LEU A 40 -5.974 -11.573 2.997 1.00 0.51 C ATOM 660 CG LEU A 40 -5.789 -11.519 4.519 1.00 0.67 C ATOM 661 CD1 LEU A 40 -5.855 -12.934 5.098 1.00 0.76 C ATOM 662 CD2 LEU A 40 -4.431 -10.896 4.856 1.00 0.77 C ATOM 0 H LEU A 40 -4.456 -10.389 1.570 1.00 0.45 H new ATOM 0 HA LEU A 40 -4.185 -12.823 3.104 1.00 0.47 H new ATOM 0 HB2 LEU A 40 -6.022 -10.562 2.592 1.00 0.51 H new ATOM 0 HB3 LEU A 40 -6.919 -12.058 2.754 1.00 0.51 H new ATOM 0 HG LEU A 40 -6.584 -10.911 4.952 1.00 0.67 H new ATOM 0 HD11 LEU A 40 -5.723 -12.891 6.179 1.00 0.76 H new ATOM 0 HD12 LEU A 40 -6.824 -13.376 4.868 1.00 0.76 H new ATOM 0 HD13 LEU A 40 -5.065 -13.544 4.660 1.00 0.76 H new ATOM 0 HD21 LEU A 40 -4.306 -10.860 5.938 1.00 0.77 H new ATOM 0 HD22 LEU A 40 -3.635 -11.499 4.418 1.00 0.77 H new ATOM 0 HD23 LEU A 40 -4.384 -9.885 4.452 1.00 0.77 H new ATOM 674 N ILE A 41 -5.949 -13.090 0.324 1.00 0.37 N ATOM 675 CA ILE A 41 -6.467 -14.138 -0.609 1.00 0.37 C ATOM 676 C ILE A 41 -5.295 -14.923 -1.222 1.00 0.34 C ATOM 677 O ILE A 41 -5.342 -16.132 -1.315 1.00 0.35 O ATOM 678 CB ILE A 41 -7.295 -13.380 -1.667 1.00 0.44 C ATOM 679 CG1 ILE A 41 -8.479 -14.249 -2.097 1.00 0.54 C ATOM 680 CG2 ILE A 41 -6.453 -13.044 -2.902 1.00 0.49 C ATOM 681 CD1 ILE A 41 -9.687 -13.356 -2.378 1.00 0.94 C ATOM 0 H ILE A 41 -6.113 -12.126 0.033 1.00 0.37 H new ATOM 0 HA ILE A 41 -7.089 -14.880 -0.108 1.00 0.37 H new ATOM 0 HB ILE A 41 -7.642 -12.448 -1.222 1.00 0.44 H new ATOM 0 HG12 ILE A 41 -8.220 -14.821 -2.988 1.00 0.54 H new ATOM 0 HG13 ILE A 41 -8.719 -14.969 -1.315 1.00 0.54 H new ATOM 0 HG21 ILE A 41 -7.067 -12.510 -3.627 1.00 0.49 H new ATOM 0 HG22 ILE A 41 -5.611 -12.417 -2.609 1.00 0.49 H new ATOM 0 HG23 ILE A 41 -6.081 -13.965 -3.350 1.00 0.49 H new ATOM 0 HD11 ILE A 41 -10.532 -13.973 -2.685 1.00 0.94 H new ATOM 0 HD12 ILE A 41 -9.949 -12.804 -1.475 1.00 0.94 H new ATOM 0 HD13 ILE A 41 -9.443 -12.653 -3.175 1.00 0.94 H new ATOM 693 N PHE A 42 -4.236 -14.253 -1.617 1.00 0.37 N ATOM 694 CA PHE A 42 -3.062 -14.977 -2.201 1.00 0.42 C ATOM 695 C PHE A 42 -2.458 -15.932 -1.160 1.00 0.39 C ATOM 696 O PHE A 42 -2.007 -17.017 -1.483 1.00 0.41 O ATOM 697 CB PHE A 42 -2.055 -13.885 -2.579 1.00 0.54 C ATOM 698 CG PHE A 42 -2.218 -13.532 -4.039 1.00 0.70 C ATOM 699 CD1 PHE A 42 -1.864 -14.460 -5.026 1.00 1.04 C ATOM 700 CD2 PHE A 42 -2.725 -12.279 -4.405 1.00 0.82 C ATOM 701 CE1 PHE A 42 -2.016 -14.135 -6.378 1.00 1.26 C ATOM 702 CE2 PHE A 42 -2.878 -11.954 -5.758 1.00 1.00 C ATOM 703 CZ PHE A 42 -2.523 -12.882 -6.744 1.00 1.15 C ATOM 0 H PHE A 42 -4.135 -13.240 -1.560 1.00 0.37 H new ATOM 0 HA PHE A 42 -3.342 -15.581 -3.064 1.00 0.42 H new ATOM 0 HB2 PHE A 42 -2.212 -13.001 -1.961 1.00 0.54 H new ATOM 0 HB3 PHE A 42 -1.039 -14.231 -2.389 1.00 0.54 H new ATOM 0 HD1 PHE A 42 -1.474 -15.427 -4.743 1.00 1.04 H new ATOM 0 HD2 PHE A 42 -2.998 -11.563 -3.643 1.00 0.82 H new ATOM 0 HE1 PHE A 42 -1.742 -14.850 -7.139 1.00 1.26 H new ATOM 0 HE2 PHE A 42 -3.270 -10.988 -6.041 1.00 1.00 H new ATOM 0 HZ PHE A 42 -2.640 -12.631 -7.788 1.00 1.15 H new ATOM 713 N LEU A 43 -2.476 -15.545 0.091 1.00 0.40 N ATOM 714 CA LEU A 43 -1.933 -16.421 1.166 1.00 0.46 C ATOM 715 C LEU A 43 -2.952 -17.528 1.438 1.00 0.40 C ATOM 716 O LEU A 43 -2.610 -18.693 1.533 1.00 0.42 O ATOM 717 CB LEU A 43 -1.702 -15.487 2.376 1.00 0.57 C ATOM 718 CG LEU A 43 -2.599 -15.851 3.566 1.00 0.62 C ATOM 719 CD1 LEU A 43 -2.028 -17.067 4.294 1.00 0.71 C ATOM 720 CD2 LEU A 43 -2.647 -14.669 4.535 1.00 0.74 C ATOM 0 H LEU A 43 -2.848 -14.651 0.413 1.00 0.40 H new ATOM 0 HA LEU A 43 -0.997 -16.918 0.912 1.00 0.46 H new ATOM 0 HB2 LEU A 43 -0.657 -15.541 2.681 1.00 0.57 H new ATOM 0 HB3 LEU A 43 -1.895 -14.456 2.079 1.00 0.57 H new ATOM 0 HG LEU A 43 -3.601 -16.083 3.205 1.00 0.62 H new ATOM 0 HD11 LEU A 43 -2.670 -17.320 5.138 1.00 0.71 H new ATOM 0 HD12 LEU A 43 -1.980 -17.913 3.608 1.00 0.71 H new ATOM 0 HD13 LEU A 43 -1.026 -16.837 4.656 1.00 0.71 H new ATOM 0 HD21 LEU A 43 -3.283 -14.920 5.384 1.00 0.74 H new ATOM 0 HD22 LEU A 43 -1.640 -14.447 4.889 1.00 0.74 H new ATOM 0 HD23 LEU A 43 -3.052 -13.796 4.024 1.00 0.74 H new ATOM 732 N LEU A 44 -4.211 -17.177 1.510 1.00 0.37 N ATOM 733 CA LEU A 44 -5.254 -18.212 1.711 1.00 0.41 C ATOM 734 C LEU A 44 -5.217 -19.167 0.512 1.00 0.34 C ATOM 735 O LEU A 44 -5.451 -20.352 0.642 1.00 0.40 O ATOM 736 CB LEU A 44 -6.583 -17.449 1.765 1.00 0.47 C ATOM 737 CG LEU A 44 -6.806 -16.906 3.179 1.00 0.60 C ATOM 738 CD1 LEU A 44 -7.896 -15.835 3.151 1.00 0.68 C ATOM 739 CD2 LEU A 44 -7.242 -18.046 4.100 1.00 0.78 C ATOM 0 H LEU A 44 -4.555 -16.220 1.438 1.00 0.37 H new ATOM 0 HA LEU A 44 -5.111 -18.800 2.617 1.00 0.41 H new ATOM 0 HB2 LEU A 44 -6.573 -16.629 1.047 1.00 0.47 H new ATOM 0 HB3 LEU A 44 -7.404 -18.108 1.484 1.00 0.47 H new ATOM 0 HG LEU A 44 -5.877 -16.471 3.549 1.00 0.60 H new ATOM 0 HD11 LEU A 44 -8.053 -15.450 4.158 1.00 0.68 H new ATOM 0 HD12 LEU A 44 -7.589 -15.021 2.495 1.00 0.68 H new ATOM 0 HD13 LEU A 44 -8.824 -16.270 2.780 1.00 0.68 H new ATOM 0 HD21 LEU A 44 -7.401 -17.660 5.107 1.00 0.78 H new ATOM 0 HD22 LEU A 44 -8.170 -18.480 3.727 1.00 0.78 H new ATOM 0 HD23 LEU A 44 -6.467 -18.812 4.123 1.00 0.78 H new ATOM 751 N LEU A 45 -4.899 -18.651 -0.657 1.00 0.29 N ATOM 752 CA LEU A 45 -4.827 -19.526 -1.866 1.00 0.33 C ATOM 753 C LEU A 45 -3.591 -20.421 -1.798 1.00 0.31 C ATOM 754 O LEU A 45 -3.674 -21.624 -1.975 1.00 0.35 O ATOM 755 CB LEU A 45 -4.743 -18.569 -3.065 1.00 0.41 C ATOM 756 CG LEU A 45 -5.937 -18.791 -4.000 1.00 0.60 C ATOM 757 CD1 LEU A 45 -5.895 -20.214 -4.560 1.00 0.79 C ATOM 758 CD2 LEU A 45 -7.243 -18.586 -3.229 1.00 0.74 C ATOM 0 H LEU A 45 -4.688 -17.667 -0.821 1.00 0.29 H new ATOM 0 HA LEU A 45 -5.691 -20.186 -1.944 1.00 0.33 H new ATOM 0 HB2 LEU A 45 -4.731 -17.536 -2.716 1.00 0.41 H new ATOM 0 HB3 LEU A 45 -3.811 -18.733 -3.607 1.00 0.41 H new ATOM 0 HG LEU A 45 -5.886 -18.076 -4.821 1.00 0.60 H new ATOM 0 HD11 LEU A 45 -6.745 -20.369 -5.224 1.00 0.79 H new ATOM 0 HD12 LEU A 45 -4.969 -20.359 -5.116 1.00 0.79 H new ATOM 0 HD13 LEU A 45 -5.941 -20.930 -3.739 1.00 0.79 H new ATOM 0 HD21 LEU A 45 -8.089 -18.745 -3.898 1.00 0.74 H new ATOM 0 HD22 LEU A 45 -7.294 -19.297 -2.404 1.00 0.74 H new ATOM 0 HD23 LEU A 45 -7.277 -17.570 -2.835 1.00 0.74 H new ATOM 770 N ILE A 46 -2.451 -19.851 -1.514 1.00 0.33 N ATOM 771 CA ILE A 46 -1.212 -20.680 -1.409 1.00 0.41 C ATOM 772 C ILE A 46 -1.389 -21.695 -0.274 1.00 0.39 C ATOM 773 O ILE A 46 -1.019 -22.849 -0.400 1.00 0.44 O ATOM 774 CB ILE A 46 -0.061 -19.687 -1.143 1.00 0.52 C ATOM 775 CG1 ILE A 46 1.222 -20.225 -1.779 1.00 0.67 C ATOM 776 CG2 ILE A 46 0.171 -19.494 0.359 1.00 0.58 C ATOM 777 CD1 ILE A 46 2.029 -19.062 -2.357 1.00 1.07 C ATOM 0 H ILE A 46 -2.322 -18.852 -1.351 1.00 0.33 H new ATOM 0 HA ILE A 46 -0.999 -21.254 -2.311 1.00 0.41 H new ATOM 0 HB ILE A 46 -0.332 -18.725 -1.577 1.00 0.52 H new ATOM 0 HG12 ILE A 46 1.814 -20.758 -1.035 1.00 0.67 H new ATOM 0 HG13 ILE A 46 0.979 -20.940 -2.565 1.00 0.67 H new ATOM 0 HG21 ILE A 46 0.988 -18.789 0.513 1.00 0.58 H new ATOM 0 HG22 ILE A 46 -0.737 -19.104 0.820 1.00 0.58 H new ATOM 0 HG23 ILE A 46 0.427 -20.451 0.814 1.00 0.58 H new ATOM 0 HD11 ILE A 46 2.944 -19.444 -2.811 1.00 1.07 H new ATOM 0 HD12 ILE A 46 1.436 -18.548 -3.113 1.00 1.07 H new ATOM 0 HD13 ILE A 46 2.284 -18.364 -1.560 1.00 1.07 H new ATOM 789 N ALA A 47 -1.997 -21.284 0.817 1.00 0.39 N ATOM 790 CA ALA A 47 -2.243 -22.229 1.940 1.00 0.48 C ATOM 791 C ALA A 47 -3.150 -23.365 1.449 1.00 0.46 C ATOM 792 O ALA A 47 -2.873 -24.529 1.668 1.00 0.53 O ATOM 793 CB ALA A 47 -2.942 -21.396 3.021 1.00 0.58 C ATOM 0 H ALA A 47 -2.331 -20.333 0.972 1.00 0.39 H new ATOM 0 HA ALA A 47 -1.329 -22.683 2.323 1.00 0.48 H new ATOM 0 HB1 ALA A 47 -3.157 -22.026 3.884 1.00 0.58 H new ATOM 0 HB2 ALA A 47 -2.293 -20.575 3.324 1.00 0.58 H new ATOM 0 HB3 ALA A 47 -3.874 -20.994 2.624 1.00 0.58 H new ATOM 799 N ILE A 48 -4.222 -23.032 0.760 1.00 0.44 N ATOM 800 CA ILE A 48 -5.135 -24.091 0.231 1.00 0.52 C ATOM 801 C ILE A 48 -4.363 -24.988 -0.743 1.00 0.50 C ATOM 802 O ILE A 48 -4.444 -26.198 -0.678 1.00 0.59 O ATOM 803 CB ILE A 48 -6.259 -23.335 -0.491 1.00 0.57 C ATOM 804 CG1 ILE A 48 -7.226 -22.749 0.540 1.00 0.67 C ATOM 805 CG2 ILE A 48 -7.028 -24.294 -1.405 1.00 0.69 C ATOM 806 CD1 ILE A 48 -8.104 -21.691 -0.130 1.00 0.73 C ATOM 0 H ILE A 48 -4.499 -22.074 0.544 1.00 0.44 H new ATOM 0 HA ILE A 48 -5.534 -24.734 1.016 1.00 0.52 H new ATOM 0 HB ILE A 48 -5.822 -22.534 -1.087 1.00 0.57 H new ATOM 0 HG12 ILE A 48 -7.847 -23.539 0.962 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -6.670 -22.306 1.366 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -7.824 -23.751 -1.914 1.00 0.69 H new ATOM 0 HG22 ILE A 48 -6.347 -24.717 -2.144 1.00 0.69 H new ATOM 0 HG23 ILE A 48 -7.461 -25.097 -0.808 1.00 0.69 H new ATOM 0 HD11 ILE A 48 -8.793 -21.273 0.603 1.00 0.73 H new ATOM 0 HD12 ILE A 48 -7.475 -20.896 -0.531 1.00 0.73 H new ATOM 0 HD13 ILE A 48 -8.671 -22.149 -0.941 1.00 0.73 H new ATOM 818 N ILE A 49 -3.597 -24.398 -1.633 1.00 0.44 N ATOM 819 CA ILE A 49 -2.798 -25.214 -2.601 1.00 0.53 C ATOM 820 C ILE A 49 -1.858 -26.142 -1.831 1.00 0.53 C ATOM 821 O ILE A 49 -1.825 -27.333 -2.061 1.00 0.61 O ATOM 822 CB ILE A 49 -2.003 -24.201 -3.426 1.00 0.57 C ATOM 823 CG1 ILE A 49 -2.958 -23.366 -4.286 1.00 0.63 C ATOM 824 CG2 ILE A 49 -1.015 -24.929 -4.342 1.00 0.72 C ATOM 825 CD1 ILE A 49 -2.216 -22.148 -4.841 1.00 0.71 C ATOM 0 H ILE A 49 -3.492 -23.388 -1.729 1.00 0.44 H new ATOM 0 HA ILE A 49 -3.424 -25.840 -3.237 1.00 0.53 H new ATOM 0 HB ILE A 49 -1.456 -23.549 -2.745 1.00 0.57 H new ATOM 0 HG12 ILE A 49 -3.349 -23.970 -5.104 1.00 0.63 H new ATOM 0 HG13 ILE A 49 -3.812 -23.044 -3.691 1.00 0.63 H new ATOM 0 HG21 ILE A 49 -0.454 -24.199 -4.925 1.00 0.72 H new ATOM 0 HG22 ILE A 49 -0.325 -25.518 -3.738 1.00 0.72 H new ATOM 0 HG23 ILE A 49 -1.562 -25.589 -5.016 1.00 0.72 H new ATOM 0 HD11 ILE A 49 -2.896 -21.555 -5.452 1.00 0.71 H new ATOM 0 HD12 ILE A 49 -1.846 -21.540 -4.015 1.00 0.71 H new ATOM 0 HD13 ILE A 49 -1.376 -22.480 -5.451 1.00 0.71 H new