USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 280 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 2 SER OG : rot -33:sc= 0.184 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc=-0.00102 X(o=-0.001,f=-0.19) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 68:sc= 1.33 USER MOD Single : A 36 THR OG1 : rot -4:sc= -0.527 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 2 -7.436 9.355 -1.698 1.00 3.15 N ATOM 9 CA SER A 2 -6.621 8.163 -1.898 1.00 33.00 C ATOM 10 C SER A 2 -6.262 7.992 -3.370 1.00 51.12 C ATOM 11 O SER A 2 -5.184 7.502 -3.704 1.00 23.04 O ATOM 12 CB SER A 2 -7.361 6.922 -1.394 1.00 1.42 C ATOM 13 OG SER A 2 -8.666 6.851 -1.939 1.00 53.14 O ATOM 0 HA SER A 2 -5.699 8.283 -1.328 1.00 33.00 H new ATOM 0 HB2 SER A 2 -6.801 6.026 -1.664 1.00 1.42 H new ATOM 0 HB3 SER A 2 -7.419 6.946 -0.306 1.00 1.42 H new ATOM 0 HG SER A 2 -9.018 7.757 -2.065 1.00 53.14 H new ATOM 18 N GLN A 3 -7.174 8.399 -4.247 1.00 73.31 N ATOM 19 CA GLN A 3 -6.956 8.289 -5.684 1.00 5.34 C ATOM 20 C GLN A 3 -6.724 9.663 -6.305 1.00 12.51 C ATOM 21 O GLN A 3 -7.043 9.890 -7.473 1.00 0.04 O ATOM 22 CB GLN A 3 -8.151 7.609 -6.353 1.00 42.23 C ATOM 23 CG GLN A 3 -9.473 8.313 -6.099 1.00 1.42 C ATOM 24 CD GLN A 3 -10.577 7.834 -7.021 1.00 24.24 C ATOM 25 OE1 GLN A 3 -11.029 8.567 -7.900 1.00 73.12 O ATOM 26 NE2 GLN A 3 -11.018 6.597 -6.823 1.00 64.14 N ATOM 0 H GLN A 3 -8.071 8.808 -3.987 1.00 73.31 H new ATOM 0 HA GLN A 3 -6.065 7.682 -5.845 1.00 5.34 H new ATOM 0 HB2 GLN A 3 -7.976 7.560 -7.428 1.00 42.23 H new ATOM 0 HB3 GLN A 3 -8.221 6.582 -5.995 1.00 42.23 H new ATOM 0 HG2 GLN A 3 -9.774 8.151 -5.064 1.00 1.42 H new ATOM 0 HG3 GLN A 3 -9.339 9.387 -6.227 1.00 1.42 H new ATOM 0 HE21 GLN A 3 -10.614 6.024 -6.082 1.00 64.14 H new ATOM 0 HE22 GLN A 3 -11.761 6.220 -7.412 1.00 64.14 H new ATOM 33 N LYS A 4 -6.167 10.577 -5.517 1.00 72.02 N ATOM 34 CA LYS A 4 -5.892 11.929 -5.989 1.00 71.21 C ATOM 35 C LYS A 4 -4.391 12.205 -6.004 1.00 75.44 C ATOM 36 O LYS A 4 -3.848 12.680 -7.002 1.00 65.25 O ATOM 37 CB LYS A 4 -6.601 12.955 -5.102 1.00 45.55 C ATOM 38 CG LYS A 4 -8.096 13.041 -5.347 1.00 13.13 C ATOM 39 CD LYS A 4 -8.413 13.870 -6.581 1.00 60.55 C ATOM 40 CE LYS A 4 -8.343 15.360 -6.286 1.00 63.31 C ATOM 41 NZ LYS A 4 -8.321 16.173 -7.533 1.00 72.23 N ATOM 0 H LYS A 4 -5.897 10.406 -4.548 1.00 72.02 H new ATOM 0 HA LYS A 4 -6.270 12.016 -7.008 1.00 71.21 H new ATOM 0 HB2 LYS A 4 -6.427 12.701 -4.056 1.00 45.55 H new ATOM 0 HB3 LYS A 4 -6.157 13.936 -5.270 1.00 45.55 H new ATOM 0 HG2 LYS A 4 -8.504 12.037 -5.467 1.00 13.13 H new ATOM 0 HG3 LYS A 4 -8.583 13.481 -4.477 1.00 13.13 H new ATOM 0 HD2 LYS A 4 -7.711 13.622 -7.377 1.00 60.55 H new ATOM 0 HD3 LYS A 4 -9.409 13.617 -6.945 1.00 60.55 H new ATOM 0 HE2 LYS A 4 -9.200 15.650 -5.679 1.00 63.31 H new ATOM 0 HE3 LYS A 4 -7.450 15.572 -5.699 1.00 63.31 H new ATOM 0 HZ1 LYS A 4 -8.273 17.183 -7.288 1.00 72.23 H new ATOM 0 HZ2 LYS A 4 -7.489 15.915 -8.101 1.00 72.23 H new ATOM 0 HZ3 LYS A 4 -9.185 15.990 -8.082 1.00 72.23 H new ATOM 51 N LEU A 5 -3.728 11.902 -4.895 1.00 2.11 N ATOM 52 CA LEU A 5 -2.289 12.116 -4.781 1.00 54.34 C ATOM 53 C LEU A 5 -1.537 11.348 -5.863 1.00 71.23 C ATOM 54 O LEU A 5 -0.475 11.772 -6.318 1.00 14.54 O ATOM 55 CB LEU A 5 -1.797 11.685 -3.398 1.00 11.12 C ATOM 56 CG LEU A 5 -0.475 12.298 -2.936 1.00 2.15 C ATOM 57 CD1 LEU A 5 -0.657 13.771 -2.601 1.00 64.32 C ATOM 58 CD2 LEU A 5 0.073 11.540 -1.735 1.00 63.01 C ATOM 0 H LEU A 5 -4.163 11.507 -4.061 1.00 2.11 H new ATOM 0 HA LEU A 5 -2.093 13.180 -4.914 1.00 54.34 H new ATOM 0 HB2 LEU A 5 -2.566 11.935 -2.667 1.00 11.12 H new ATOM 0 HB3 LEU A 5 -1.693 10.600 -3.393 1.00 11.12 H new ATOM 0 HG LEU A 5 0.245 12.218 -3.751 1.00 2.15 H new ATOM 0 HD11 LEU A 5 0.295 14.190 -2.274 1.00 64.32 H new ATOM 0 HD12 LEU A 5 -1.004 14.305 -3.486 1.00 64.32 H new ATOM 0 HD13 LEU A 5 -1.392 13.875 -1.803 1.00 64.32 H new ATOM 0 HD21 LEU A 5 1.014 11.990 -1.419 1.00 63.01 H new ATOM 0 HD22 LEU A 5 -0.645 11.588 -0.916 1.00 63.01 H new ATOM 0 HD23 LEU A 5 0.242 10.499 -2.008 1.00 63.01 H new ATOM 69 N VAL A 6 -2.097 10.213 -6.273 1.00 22.02 N ATOM 70 CA VAL A 6 -1.482 9.386 -7.304 1.00 51.24 C ATOM 71 C VAL A 6 -1.401 10.132 -8.632 1.00 4.45 C ATOM 72 O VAL A 6 -0.404 10.041 -9.348 1.00 73.54 O ATOM 73 CB VAL A 6 -2.262 8.075 -7.512 1.00 71.14 C ATOM 74 CG1 VAL A 6 -1.559 7.190 -8.531 1.00 14.31 C ATOM 75 CG2 VAL A 6 -2.436 7.344 -6.189 1.00 71.32 C ATOM 0 H VAL A 6 -2.975 9.846 -5.906 1.00 22.02 H new ATOM 0 HA VAL A 6 -0.475 9.150 -6.961 1.00 51.24 H new ATOM 0 HB VAL A 6 -3.251 8.319 -7.900 1.00 71.14 H new ATOM 0 HG11 VAL A 6 -2.125 6.268 -8.664 1.00 14.31 H new ATOM 0 HG12 VAL A 6 -1.491 7.715 -9.484 1.00 14.31 H new ATOM 0 HG13 VAL A 6 -0.556 6.952 -8.176 1.00 14.31 H new ATOM 0 HG21 VAL A 6 -2.989 6.420 -6.354 1.00 71.32 H new ATOM 0 HG22 VAL A 6 -1.457 7.111 -5.771 1.00 71.32 H new ATOM 0 HG23 VAL A 6 -2.987 7.977 -5.493 1.00 71.32 H new ATOM 85 N PHE A 7 -2.457 10.872 -8.953 1.00 51.24 N ATOM 86 CA PHE A 7 -2.506 11.635 -10.195 1.00 13.42 C ATOM 87 C PHE A 7 -1.368 12.649 -10.255 1.00 12.40 C ATOM 88 O PHE A 7 -0.536 12.612 -11.162 1.00 0.41 O ATOM 89 CB PHE A 7 -3.851 12.352 -10.325 1.00 20.33 C ATOM 90 CG PHE A 7 -4.140 12.838 -11.716 1.00 41.11 C ATOM 91 CD1 PHE A 7 -3.449 13.916 -12.245 1.00 60.12 C ATOM 92 CD2 PHE A 7 -5.102 12.216 -12.496 1.00 11.12 C ATOM 93 CE1 PHE A 7 -3.712 14.365 -13.526 1.00 53.02 C ATOM 94 CE2 PHE A 7 -5.369 12.660 -13.777 1.00 41.23 C ATOM 95 CZ PHE A 7 -4.674 13.737 -14.292 1.00 74.00 C ATOM 0 H PHE A 7 -3.290 10.960 -8.371 1.00 51.24 H new ATOM 0 HA PHE A 7 -2.392 10.938 -11.025 1.00 13.42 H new ATOM 0 HB2 PHE A 7 -4.646 11.675 -10.013 1.00 20.33 H new ATOM 0 HB3 PHE A 7 -3.869 13.201 -9.641 1.00 20.33 H new ATOM 0 HD1 PHE A 7 -2.696 14.411 -11.650 1.00 60.12 H new ATOM 0 HD2 PHE A 7 -5.649 11.374 -12.098 1.00 11.12 H new ATOM 0 HE1 PHE A 7 -3.166 15.206 -13.927 1.00 53.02 H new ATOM 0 HE2 PHE A 7 -6.120 12.166 -14.375 1.00 41.23 H new ATOM 0 HZ PHE A 7 -4.883 14.087 -15.292 1.00 74.00 H new ATOM 104 N PHE A 8 -1.339 13.556 -9.284 1.00 13.24 N ATOM 105 CA PHE A 8 -0.305 14.583 -9.227 1.00 34.21 C ATOM 106 C PHE A 8 1.080 13.953 -9.124 1.00 44.25 C ATOM 107 O PHE A 8 2.038 14.431 -9.734 1.00 60.42 O ATOM 108 CB PHE A 8 -0.545 15.512 -8.035 1.00 32.32 C ATOM 109 CG PHE A 8 -1.443 16.674 -8.352 1.00 24.13 C ATOM 110 CD1 PHE A 8 -2.816 16.505 -8.428 1.00 30.44 C ATOM 111 CD2 PHE A 8 -0.914 17.935 -8.573 1.00 43.22 C ATOM 112 CE1 PHE A 8 -3.644 17.572 -8.720 1.00 43.21 C ATOM 113 CE2 PHE A 8 -1.737 19.007 -8.865 1.00 73.44 C ATOM 114 CZ PHE A 8 -3.104 18.824 -8.937 1.00 53.20 C ATOM 0 H PHE A 8 -2.020 13.601 -8.526 1.00 13.24 H new ATOM 0 HA PHE A 8 -0.353 15.165 -10.148 1.00 34.21 H new ATOM 0 HB2 PHE A 8 -0.982 14.937 -7.219 1.00 32.32 H new ATOM 0 HB3 PHE A 8 0.414 15.890 -7.680 1.00 32.32 H new ATOM 0 HD1 PHE A 8 -3.244 15.528 -8.257 1.00 30.44 H new ATOM 0 HD2 PHE A 8 0.154 18.083 -8.517 1.00 43.22 H new ATOM 0 HE1 PHE A 8 -4.713 17.427 -8.778 1.00 43.21 H new ATOM 0 HE2 PHE A 8 -1.312 19.985 -9.036 1.00 73.44 H new ATOM 0 HZ PHE A 8 -3.750 19.660 -9.163 1.00 53.20 H new ATOM 123 N ALA A 9 1.180 12.879 -8.349 1.00 42.24 N ATOM 124 CA ALA A 9 2.449 12.182 -8.168 1.00 32.14 C ATOM 125 C ALA A 9 3.005 11.699 -9.502 1.00 55.03 C ATOM 126 O ALA A 9 4.191 11.861 -9.786 1.00 4.24 O ATOM 127 CB ALA A 9 2.276 11.013 -7.211 1.00 33.31 C ATOM 0 H ALA A 9 0.398 12.472 -7.836 1.00 42.24 H new ATOM 0 HA ALA A 9 3.164 12.885 -7.740 1.00 32.14 H new ATOM 0 HB1 ALA A 9 3.230 10.502 -7.085 1.00 33.31 H new ATOM 0 HB2 ALA A 9 1.931 11.382 -6.245 1.00 33.31 H new ATOM 0 HB3 ALA A 9 1.542 10.317 -7.616 1.00 33.31 H new ATOM 133 N GLU A 10 2.141 11.103 -10.317 1.00 73.04 N ATOM 134 CA GLU A 10 2.548 10.594 -11.623 1.00 24.54 C ATOM 135 C GLU A 10 2.663 11.728 -12.637 1.00 71.11 C ATOM 136 O GLU A 10 3.416 11.634 -13.606 1.00 22.10 O ATOM 137 CB GLU A 10 1.549 9.549 -12.121 1.00 61.43 C ATOM 138 CG GLU A 10 1.827 8.146 -11.605 1.00 41.35 C ATOM 139 CD GLU A 10 2.979 7.476 -12.330 1.00 30.03 C ATOM 140 OE1 GLU A 10 3.544 8.099 -13.252 1.00 14.35 O ATOM 141 OE2 GLU A 10 3.314 6.327 -11.973 1.00 44.35 O ATOM 0 H GLU A 10 1.155 10.960 -10.097 1.00 73.04 H new ATOM 0 HA GLU A 10 3.527 10.127 -11.514 1.00 24.54 H new ATOM 0 HB2 GLU A 10 0.545 9.846 -11.819 1.00 61.43 H new ATOM 0 HB3 GLU A 10 1.563 9.536 -13.211 1.00 61.43 H new ATOM 0 HG2 GLU A 10 2.051 8.192 -10.539 1.00 41.35 H new ATOM 0 HG3 GLU A 10 0.930 7.537 -11.716 1.00 41.35 H new ATOM 146 N ASP A 11 1.911 12.799 -12.406 1.00 60.44 N ATOM 147 CA ASP A 11 1.928 13.952 -13.298 1.00 52.23 C ATOM 148 C ASP A 11 3.239 14.720 -13.169 1.00 44.31 C ATOM 149 O ASP A 11 3.885 15.041 -14.167 1.00 2.03 O ATOM 150 CB ASP A 11 0.749 14.877 -12.994 1.00 73.04 C ATOM 151 CG ASP A 11 0.562 15.944 -14.055 1.00 12.22 C ATOM 152 OD1 ASP A 11 1.488 16.142 -14.869 1.00 20.30 O ATOM 153 OD2 ASP A 11 -0.512 16.582 -14.071 1.00 62.42 O ATOM 0 H ASP A 11 1.282 12.892 -11.608 1.00 60.44 H new ATOM 0 HA ASP A 11 1.840 13.589 -14.322 1.00 52.23 H new ATOM 0 HB2 ASP A 11 -0.163 14.285 -12.914 1.00 73.04 H new ATOM 0 HB3 ASP A 11 0.905 15.354 -12.027 1.00 73.04 H new ATOM 157 N VAL A 12 3.628 15.013 -11.932 1.00 1.14 N ATOM 158 CA VAL A 12 4.862 15.744 -11.671 1.00 44.14 C ATOM 159 C VAL A 12 5.571 15.201 -10.435 1.00 30.14 C ATOM 160 O VAL A 12 5.529 15.808 -9.366 1.00 22.25 O ATOM 161 CB VAL A 12 4.594 17.248 -11.477 1.00 14.21 C ATOM 162 CG1 VAL A 12 4.306 17.916 -12.812 1.00 42.11 C ATOM 163 CG2 VAL A 12 3.443 17.462 -10.505 1.00 24.11 C ATOM 0 H VAL A 12 3.106 14.755 -11.095 1.00 1.14 H new ATOM 0 HA VAL A 12 5.501 15.607 -12.543 1.00 44.14 H new ATOM 0 HB VAL A 12 5.488 17.707 -11.054 1.00 14.21 H new ATOM 0 HG11 VAL A 12 4.119 18.978 -12.655 1.00 42.11 H new ATOM 0 HG12 VAL A 12 5.164 17.793 -13.473 1.00 42.11 H new ATOM 0 HG13 VAL A 12 3.428 17.457 -13.267 1.00 42.11 H new ATOM 0 HG21 VAL A 12 3.267 18.530 -10.379 1.00 24.11 H new ATOM 0 HG22 VAL A 12 2.543 16.989 -10.898 1.00 24.11 H new ATOM 0 HG23 VAL A 12 3.694 17.020 -9.541 1.00 24.11 H new ATOM 173 N GLY A 13 6.224 14.054 -10.590 1.00 60.22 N ATOM 174 CA GLY A 13 6.934 13.448 -9.478 1.00 42.55 C ATOM 175 C GLY A 13 8.136 12.640 -9.928 1.00 35.34 C ATOM 176 O GLY A 13 7.991 11.514 -10.403 1.00 52.23 O ATOM 0 H GLY A 13 6.274 13.533 -11.466 1.00 60.22 H new ATOM 0 HA2 GLY A 13 7.261 14.229 -8.791 1.00 42.55 H new ATOM 0 HA3 GLY A 13 6.252 12.802 -8.925 1.00 42.55 H new ATOM 180 N SER A 14 9.323 13.217 -9.780 1.00 64.42 N ATOM 181 CA SER A 14 10.554 12.545 -10.180 1.00 61.04 C ATOM 182 C SER A 14 10.639 11.153 -9.561 1.00 44.44 C ATOM 183 O SER A 14 10.694 10.149 -10.270 1.00 13.41 O ATOM 184 CB SER A 14 11.771 13.375 -9.766 1.00 63.02 C ATOM 185 OG SER A 14 11.893 14.536 -10.568 1.00 43.34 O ATOM 0 H SER A 14 9.459 14.148 -9.386 1.00 64.42 H new ATOM 0 HA SER A 14 10.546 12.441 -11.265 1.00 61.04 H new ATOM 0 HB2 SER A 14 11.681 13.661 -8.718 1.00 63.02 H new ATOM 0 HB3 SER A 14 12.674 12.771 -9.855 1.00 63.02 H new ATOM 0 HG SER A 14 12.677 15.050 -10.282 1.00 43.34 H new ATOM 190 N ASN A 15 10.650 11.103 -8.233 1.00 30.22 N ATOM 191 CA ASN A 15 10.729 9.835 -7.517 1.00 64.01 C ATOM 192 C ASN A 15 9.655 9.752 -6.437 1.00 35.42 C ATOM 193 O ASN A 15 9.815 9.048 -5.439 1.00 10.13 O ATOM 194 CB ASN A 15 12.114 9.665 -6.889 1.00 41.41 C ATOM 195 CG ASN A 15 12.687 10.977 -6.389 1.00 74.33 C ATOM 196 OD1 ASN A 15 13.257 11.751 -7.158 1.00 55.32 O ATOM 197 ND2 ASN A 15 12.538 11.233 -5.095 1.00 61.24 N ATOM 0 H ASN A 15 10.605 11.925 -7.631 1.00 30.22 H new ATOM 0 HA ASN A 15 10.561 9.031 -8.234 1.00 64.01 H new ATOM 0 HB2 ASN A 15 12.050 8.960 -6.060 1.00 41.41 H new ATOM 0 HB3 ASN A 15 12.793 9.232 -7.624 1.00 41.41 H new ATOM 0 HD21 ASN A 15 12.903 12.100 -4.701 1.00 61.24 H new ATOM 0 HD22 ASN A 15 12.058 10.562 -4.494 1.00 61.24 H new ATOM 203 N LYS A 16 8.559 10.475 -6.642 1.00 52.45 N ATOM 204 CA LYS A 16 7.457 10.485 -5.689 1.00 74.53 C ATOM 205 C LYS A 16 6.460 9.371 -5.999 1.00 24.11 C ATOM 206 O LYS A 16 6.235 8.481 -5.180 1.00 45.32 O ATOM 207 CB LYS A 16 6.747 11.839 -5.710 1.00 41.21 C ATOM 208 CG LYS A 16 5.420 11.843 -4.971 1.00 54.45 C ATOM 209 CD LYS A 16 5.600 11.505 -3.501 1.00 63.01 C ATOM 210 CE LYS A 16 4.551 12.191 -2.639 1.00 75.51 C ATOM 211 NZ LYS A 16 4.961 13.570 -2.257 1.00 32.23 N ATOM 0 H LYS A 16 8.411 11.063 -7.462 1.00 52.45 H new ATOM 0 HA LYS A 16 7.869 10.315 -4.694 1.00 74.53 H new ATOM 0 HB2 LYS A 16 7.402 12.590 -5.267 1.00 41.21 H new ATOM 0 HB3 LYS A 16 6.577 12.135 -6.745 1.00 41.21 H new ATOM 0 HG2 LYS A 16 4.953 12.823 -5.065 1.00 54.45 H new ATOM 0 HG3 LYS A 16 4.744 11.122 -5.431 1.00 54.45 H new ATOM 0 HD2 LYS A 16 5.536 10.426 -3.364 1.00 63.01 H new ATOM 0 HD3 LYS A 16 6.595 11.809 -3.176 1.00 63.01 H new ATOM 0 HE2 LYS A 16 3.606 12.230 -3.180 1.00 75.51 H new ATOM 0 HE3 LYS A 16 4.379 11.601 -1.739 1.00 75.51 H new ATOM 0 HZ1 LYS A 16 4.219 14.003 -1.670 1.00 32.23 H new ATOM 0 HZ2 LYS A 16 5.850 13.531 -1.718 1.00 32.23 H new ATOM 0 HZ3 LYS A 16 5.101 14.141 -3.115 1.00 32.23 H new ATOM 221 N GLY A 17 5.868 9.428 -7.187 1.00 52.23 N ATOM 222 CA GLY A 17 4.904 8.418 -7.585 1.00 32.14 C ATOM 223 C GLY A 17 5.471 7.014 -7.512 1.00 12.23 C ATOM 224 O GLY A 17 4.746 6.058 -7.243 1.00 21.21 O ATOM 0 H GLY A 17 6.038 10.155 -7.882 1.00 52.23 H new ATOM 0 HA2 GLY A 17 4.026 8.486 -6.943 1.00 32.14 H new ATOM 0 HA3 GLY A 17 4.571 8.619 -8.603 1.00 32.14 H new ATOM 228 N ALA A 18 6.772 6.891 -7.756 1.00 31.02 N ATOM 229 CA ALA A 18 7.436 5.594 -7.717 1.00 4.10 C ATOM 230 C ALA A 18 7.199 4.895 -6.382 1.00 12.45 C ATOM 231 O ALA A 18 6.758 3.746 -6.343 1.00 32.25 O ATOM 232 CB ALA A 18 8.927 5.757 -7.971 1.00 1.22 C ATOM 0 H ALA A 18 7.386 7.673 -7.983 1.00 31.02 H new ATOM 0 HA ALA A 18 7.010 4.972 -8.504 1.00 4.10 H new ATOM 0 HB1 ALA A 18 9.410 4.781 -7.939 1.00 1.22 H new ATOM 0 HB2 ALA A 18 9.082 6.207 -8.952 1.00 1.22 H new ATOM 0 HB3 ALA A 18 9.358 6.401 -7.204 1.00 1.22 H new ATOM 238 N ILE A 19 7.494 5.595 -5.293 1.00 3.14 N ATOM 239 CA ILE A 19 7.312 5.042 -3.956 1.00 71.43 C ATOM 240 C ILE A 19 5.903 4.485 -3.779 1.00 42.52 C ATOM 241 O ILE A 19 5.724 3.354 -3.330 1.00 75.31 O ATOM 242 CB ILE A 19 7.575 6.099 -2.868 1.00 73.23 C ATOM 243 CG1 ILE A 19 8.988 6.669 -3.012 1.00 10.13 C ATOM 244 CG2 ILE A 19 7.380 5.495 -1.485 1.00 60.12 C ATOM 245 CD1 ILE A 19 10.078 5.637 -2.828 1.00 55.31 C ATOM 0 H ILE A 19 7.860 6.547 -5.309 1.00 3.14 H new ATOM 0 HA ILE A 19 8.036 4.234 -3.848 1.00 71.43 H new ATOM 0 HB ILE A 19 6.860 6.913 -2.992 1.00 73.23 H new ATOM 0 HG12 ILE A 19 9.090 7.121 -3.999 1.00 10.13 H new ATOM 0 HG13 ILE A 19 9.126 7.465 -2.281 1.00 10.13 H new ATOM 0 HG21 ILE A 19 7.569 6.254 -0.726 1.00 60.12 H new ATOM 0 HG22 ILE A 19 6.357 5.132 -1.387 1.00 60.12 H new ATOM 0 HG23 ILE A 19 8.074 4.665 -1.349 1.00 60.12 H new ATOM 0 HD11 ILE A 19 11.052 6.112 -2.944 1.00 55.31 H new ATOM 0 HD12 ILE A 19 10.003 5.202 -1.831 1.00 55.31 H new ATOM 0 HD13 ILE A 19 9.966 4.852 -3.576 1.00 55.31 H new ATOM 256 N ILE A 20 4.907 5.289 -4.137 1.00 52.02 N ATOM 257 CA ILE A 20 3.514 4.876 -4.021 1.00 73.50 C ATOM 258 C ILE A 20 3.261 3.576 -4.777 1.00 12.23 C ATOM 259 O ILE A 20 2.754 2.606 -4.215 1.00 5.54 O ATOM 260 CB ILE A 20 2.558 5.960 -4.553 1.00 5.33 C ATOM 261 CG1 ILE A 20 2.757 7.267 -3.782 1.00 11.31 C ATOM 262 CG2 ILE A 20 1.114 5.492 -4.448 1.00 45.34 C ATOM 263 CD1 ILE A 20 2.771 8.494 -4.667 1.00 43.11 C ATOM 0 H ILE A 20 5.039 6.229 -4.509 1.00 52.02 H new ATOM 0 HA ILE A 20 3.319 4.721 -2.960 1.00 73.50 H new ATOM 0 HB ILE A 20 2.785 6.140 -5.604 1.00 5.33 H new ATOM 0 HG12 ILE A 20 1.961 7.370 -3.045 1.00 11.31 H new ATOM 0 HG13 ILE A 20 3.696 7.215 -3.231 1.00 11.31 H new ATOM 0 HG21 ILE A 20 0.451 6.269 -4.828 1.00 45.34 H new ATOM 0 HG22 ILE A 20 0.982 4.584 -5.036 1.00 45.34 H new ATOM 0 HG23 ILE A 20 0.873 5.287 -3.405 1.00 45.34 H new ATOM 0 HD11 ILE A 20 2.916 9.383 -4.054 1.00 43.11 H new ATOM 0 HD12 ILE A 20 3.585 8.414 -5.388 1.00 43.11 H new ATOM 0 HD13 ILE A 20 1.822 8.570 -5.198 1.00 43.11 H new ATOM 274 N GLY A 21 3.618 3.563 -6.057 1.00 53.42 N ATOM 275 CA GLY A 21 3.423 2.377 -6.871 1.00 23.14 C ATOM 276 C GLY A 21 4.195 1.183 -6.347 1.00 33.32 C ATOM 277 O GLY A 21 3.735 0.044 -6.446 1.00 54.01 O ATOM 0 H GLY A 21 4.039 4.353 -6.546 1.00 53.42 H new ATOM 0 HA2 GLY A 21 2.361 2.133 -6.905 1.00 23.14 H new ATOM 0 HA3 GLY A 21 3.734 2.587 -7.894 1.00 23.14 H new ATOM 281 N LEU A 22 5.373 1.439 -5.789 1.00 71.30 N ATOM 282 CA LEU A 22 6.212 0.375 -5.249 1.00 3.24 C ATOM 283 C LEU A 22 5.516 -0.331 -4.090 1.00 74.25 C ATOM 284 O LEU A 22 5.367 -1.553 -4.095 1.00 23.41 O ATOM 285 CB LEU A 22 7.553 0.944 -4.781 1.00 54.01 C ATOM 286 CG LEU A 22 8.747 -0.010 -4.852 1.00 1.53 C ATOM 287 CD1 LEU A 22 10.053 0.765 -4.770 1.00 61.02 C ATOM 288 CD2 LEU A 22 8.668 -1.046 -3.741 1.00 71.13 C ATOM 0 H LEU A 22 5.769 2.375 -5.699 1.00 71.30 H new ATOM 0 HA LEU A 22 6.389 -0.352 -6.041 1.00 3.24 H new ATOM 0 HB2 LEU A 22 7.781 1.825 -5.381 1.00 54.01 H new ATOM 0 HB3 LEU A 22 7.443 1.280 -3.750 1.00 54.01 H new ATOM 0 HG LEU A 22 8.717 -0.531 -5.809 1.00 1.53 H new ATOM 0 HD11 LEU A 22 10.892 0.071 -4.822 1.00 61.02 H new ATOM 0 HD12 LEU A 22 10.112 1.468 -5.601 1.00 61.02 H new ATOM 0 HD13 LEU A 22 10.093 1.312 -3.828 1.00 61.02 H new ATOM 0 HD21 LEU A 22 9.525 -1.716 -3.807 1.00 71.13 H new ATOM 0 HD22 LEU A 22 8.674 -0.543 -2.774 1.00 71.13 H new ATOM 0 HD23 LEU A 22 7.748 -1.622 -3.845 1.00 71.13 H new ATOM 299 N MET A 23 5.089 0.445 -3.100 1.00 71.33 N ATOM 300 CA MET A 23 4.405 -0.107 -1.936 1.00 33.32 C ATOM 301 C MET A 23 3.049 -0.686 -2.326 1.00 52.40 C ATOM 302 O MET A 23 2.750 -1.844 -2.036 1.00 53.21 O ATOM 303 CB MET A 23 4.224 0.970 -0.865 1.00 15.42 C ATOM 304 CG MET A 23 5.473 1.220 -0.036 1.00 51.20 C ATOM 305 SD MET A 23 5.563 0.161 1.420 1.00 55.52 S ATOM 306 CE MET A 23 5.552 1.384 2.729 1.00 21.41 C ATOM 0 H MET A 23 5.204 1.458 -3.080 1.00 71.33 H new ATOM 0 HA MET A 23 5.021 -0.911 -1.532 1.00 33.32 H new ATOM 0 HB2 MET A 23 3.925 1.901 -1.345 1.00 15.42 H new ATOM 0 HB3 MET A 23 3.410 0.678 -0.201 1.00 15.42 H new ATOM 0 HG2 MET A 23 6.355 1.055 -0.655 1.00 51.20 H new ATOM 0 HG3 MET A 23 5.494 2.264 0.277 1.00 51.20 H new ATOM 0 HE1 MET A 23 5.603 0.883 3.696 1.00 21.41 H new ATOM 0 HE2 MET A 23 6.412 2.045 2.617 1.00 21.41 H new ATOM 0 HE3 MET A 23 4.634 1.970 2.672 1.00 21.41 H new ATOM 314 N VAL A 24 2.230 0.128 -2.986 1.00 45.24 N ATOM 315 CA VAL A 24 0.907 -0.303 -3.417 1.00 53.33 C ATOM 316 C VAL A 24 0.992 -1.546 -4.297 1.00 24.34 C ATOM 317 O VAL A 24 0.101 -2.394 -4.280 1.00 72.22 O ATOM 318 CB VAL A 24 0.178 0.810 -4.192 1.00 53.50 C ATOM 319 CG1 VAL A 24 -1.188 0.330 -4.662 1.00 5.05 C ATOM 320 CG2 VAL A 24 0.047 2.059 -3.333 1.00 71.33 C ATOM 0 H VAL A 24 2.461 1.090 -3.233 1.00 45.24 H new ATOM 0 HA VAL A 24 0.343 -0.538 -2.514 1.00 53.33 H new ATOM 0 HB VAL A 24 0.769 1.062 -5.072 1.00 53.50 H new ATOM 0 HG11 VAL A 24 -1.687 1.131 -5.207 1.00 5.05 H new ATOM 0 HG12 VAL A 24 -1.065 -0.533 -5.316 1.00 5.05 H new ATOM 0 HG13 VAL A 24 -1.791 0.048 -3.799 1.00 5.05 H new ATOM 0 HG21 VAL A 24 -0.471 2.835 -3.896 1.00 71.33 H new ATOM 0 HG22 VAL A 24 -0.521 1.824 -2.433 1.00 71.33 H new ATOM 0 HG23 VAL A 24 1.039 2.414 -3.053 1.00 71.33 H new ATOM 330 N GLY A 25 2.074 -1.649 -5.064 1.00 2.04 N ATOM 331 CA GLY A 25 2.257 -2.791 -5.939 1.00 32.44 C ATOM 332 C GLY A 25 2.593 -4.057 -5.176 1.00 72.12 C ATOM 333 O GLY A 25 2.021 -5.116 -5.434 1.00 44.43 O ATOM 0 H GLY A 25 2.827 -0.961 -5.094 1.00 2.04 H new ATOM 0 HA2 GLY A 25 1.348 -2.950 -6.519 1.00 32.44 H new ATOM 0 HA3 GLY A 25 3.055 -2.576 -6.650 1.00 32.44 H new ATOM 337 N GLY A 26 3.524 -3.949 -4.233 1.00 71.55 N ATOM 338 CA GLY A 26 3.920 -5.103 -3.447 1.00 22.10 C ATOM 339 C GLY A 26 2.783 -5.651 -2.608 1.00 43.41 C ATOM 340 O GLY A 26 2.613 -6.865 -2.496 1.00 61.24 O ATOM 0 H GLY A 26 4.011 -3.084 -3.999 1.00 71.55 H new ATOM 0 HA2 GLY A 26 4.285 -5.885 -4.113 1.00 22.10 H new ATOM 0 HA3 GLY A 26 4.749 -4.827 -2.795 1.00 22.10 H new ATOM 344 N VAL A 27 2.001 -4.754 -2.014 1.00 42.24 N ATOM 345 CA VAL A 27 0.875 -5.154 -1.181 1.00 73.22 C ATOM 346 C VAL A 27 -0.241 -5.767 -2.021 1.00 11.43 C ATOM 347 O VAL A 27 -0.690 -6.882 -1.759 1.00 12.20 O ATOM 348 CB VAL A 27 0.310 -3.961 -0.389 1.00 14.52 C ATOM 349 CG1 VAL A 27 -0.716 -4.432 0.632 1.00 44.25 C ATOM 350 CG2 VAL A 27 1.434 -3.191 0.289 1.00 54.12 C ATOM 0 H VAL A 27 2.128 -3.745 -2.095 1.00 42.24 H new ATOM 0 HA VAL A 27 1.250 -5.900 -0.481 1.00 73.22 H new ATOM 0 HB VAL A 27 -0.191 -3.290 -1.087 1.00 14.52 H new ATOM 0 HG11 VAL A 27 -1.103 -3.574 1.181 1.00 44.25 H new ATOM 0 HG12 VAL A 27 -1.536 -4.934 0.119 1.00 44.25 H new ATOM 0 HG13 VAL A 27 -0.245 -5.126 1.328 1.00 44.25 H new ATOM 0 HG21 VAL A 27 1.016 -2.351 0.844 1.00 54.12 H new ATOM 0 HG22 VAL A 27 1.965 -3.851 0.975 1.00 54.12 H new ATOM 0 HG23 VAL A 27 2.127 -2.818 -0.466 1.00 54.12 H new ATOM 360 N VAL A 28 -0.684 -5.028 -3.034 1.00 71.10 N ATOM 361 CA VAL A 28 -1.747 -5.498 -3.915 1.00 0.24 C ATOM 362 C VAL A 28 -1.383 -6.836 -4.549 1.00 14.21 C ATOM 363 O VAL A 28 -2.156 -7.792 -4.489 1.00 33.41 O ATOM 364 CB VAL A 28 -2.044 -4.477 -5.030 1.00 44.11 C ATOM 365 CG1 VAL A 28 -2.969 -5.082 -6.075 1.00 13.24 C ATOM 366 CG2 VAL A 28 -2.644 -3.208 -4.444 1.00 41.13 C ATOM 0 H VAL A 28 -0.323 -4.102 -3.265 1.00 71.10 H new ATOM 0 HA VAL A 28 -2.638 -5.621 -3.299 1.00 0.24 H new ATOM 0 HB VAL A 28 -1.106 -4.215 -5.519 1.00 44.11 H new ATOM 0 HG11 VAL A 28 -3.168 -4.347 -6.855 1.00 13.24 H new ATOM 0 HG12 VAL A 28 -2.495 -5.959 -6.516 1.00 13.24 H new ATOM 0 HG13 VAL A 28 -3.908 -5.374 -5.604 1.00 13.24 H new ATOM 0 HG21 VAL A 28 -2.847 -2.498 -5.246 1.00 41.13 H new ATOM 0 HG22 VAL A 28 -3.574 -3.449 -3.928 1.00 41.13 H new ATOM 0 HG23 VAL A 28 -1.942 -2.766 -3.737 1.00 41.13 H new ATOM 376 N ILE A 29 -0.202 -6.895 -5.155 1.00 54.41 N ATOM 377 CA ILE A 29 0.264 -8.117 -5.799 1.00 53.25 C ATOM 378 C ILE A 29 0.343 -9.267 -4.802 1.00 75.35 C ATOM 379 O ILE A 29 -0.259 -10.321 -5.008 1.00 62.44 O ATOM 380 CB ILE A 29 1.646 -7.918 -6.448 1.00 44.23 C ATOM 381 CG1 ILE A 29 1.545 -6.959 -7.635 1.00 42.44 C ATOM 382 CG2 ILE A 29 2.222 -9.256 -6.889 1.00 70.01 C ATOM 383 CD1 ILE A 29 0.724 -7.504 -8.783 1.00 12.42 C ATOM 0 H ILE A 29 0.449 -6.112 -5.214 1.00 54.41 H new ATOM 0 HA ILE A 29 -0.461 -8.362 -6.575 1.00 53.25 H new ATOM 0 HB ILE A 29 2.317 -7.481 -5.709 1.00 44.23 H new ATOM 0 HG12 ILE A 29 1.105 -6.021 -7.297 1.00 42.44 H new ATOM 0 HG13 ILE A 29 2.549 -6.730 -7.993 1.00 42.44 H new ATOM 0 HG21 ILE A 29 3.199 -9.099 -7.346 1.00 70.01 H new ATOM 0 HG22 ILE A 29 2.327 -9.910 -6.023 1.00 70.01 H new ATOM 0 HG23 ILE A 29 1.553 -9.719 -7.614 1.00 70.01 H new ATOM 0 HD11 ILE A 29 0.695 -6.771 -9.590 1.00 12.42 H new ATOM 0 HD12 ILE A 29 1.175 -8.427 -9.147 1.00 12.42 H new ATOM 0 HD13 ILE A 29 -0.291 -7.707 -8.441 1.00 12.42 H new ATOM 394 N ALA A 30 1.087 -9.058 -3.722 1.00 14.02 N ATOM 395 CA ALA A 30 1.240 -10.076 -2.691 1.00 65.41 C ATOM 396 C ALA A 30 -0.116 -10.556 -2.186 1.00 71.40 C ATOM 397 O ALA A 30 -0.380 -11.757 -2.131 1.00 74.41 O ATOM 398 CB ALA A 30 2.074 -9.538 -1.537 1.00 61.14 C ATOM 0 H ALA A 30 1.594 -8.192 -3.538 1.00 14.02 H new ATOM 0 HA ALA A 30 1.756 -10.928 -3.132 1.00 65.41 H new ATOM 0 HB1 ALA A 30 2.180 -10.309 -0.774 1.00 61.14 H new ATOM 0 HB2 ALA A 30 3.060 -9.252 -1.903 1.00 61.14 H new ATOM 0 HB3 ALA A 30 1.580 -8.667 -1.106 1.00 61.14 H new ATOM 404 N THR A 31 -0.973 -9.609 -1.817 1.00 73.52 N ATOM 405 CA THR A 31 -2.303 -9.936 -1.314 1.00 43.11 C ATOM 406 C THR A 31 -3.042 -10.859 -2.276 1.00 62.34 C ATOM 407 O THR A 31 -3.533 -11.918 -1.883 1.00 64.11 O ATOM 408 CB THR A 31 -3.145 -8.667 -1.088 1.00 51.44 C ATOM 409 OG1 THR A 31 -2.498 -7.812 -0.140 1.00 34.32 O ATOM 410 CG2 THR A 31 -4.538 -9.023 -0.591 1.00 71.03 C ATOM 0 H THR A 31 -0.771 -8.610 -1.857 1.00 73.52 H new ATOM 0 HA THR A 31 -2.165 -10.445 -0.360 1.00 43.11 H new ATOM 0 HB THR A 31 -3.239 -8.146 -2.041 1.00 51.44 H new ATOM 0 HG1 THR A 31 -1.670 -7.461 -0.528 1.00 34.32 H new ATOM 0 HG21 THR A 31 -5.114 -8.110 -0.439 1.00 71.03 H new ATOM 0 HG22 THR A 31 -5.039 -9.649 -1.329 1.00 71.03 H new ATOM 0 HG23 THR A 31 -4.461 -9.565 0.352 1.00 71.03 H new ATOM 418 N VAL A 32 -3.118 -10.452 -3.539 1.00 61.12 N ATOM 419 CA VAL A 32 -3.797 -11.245 -4.558 1.00 5.21 C ATOM 420 C VAL A 32 -3.238 -12.661 -4.616 1.00 20.52 C ATOM 421 O VAL A 32 -3.989 -13.637 -4.587 1.00 63.12 O ATOM 422 CB VAL A 32 -3.669 -10.597 -5.949 1.00 45.35 C ATOM 423 CG1 VAL A 32 -4.365 -11.448 -7.001 1.00 71.31 C ATOM 424 CG2 VAL A 32 -4.235 -9.185 -5.935 1.00 32.12 C ATOM 0 H VAL A 32 -2.718 -9.578 -3.881 1.00 61.12 H new ATOM 0 HA VAL A 32 -4.850 -11.285 -4.279 1.00 5.21 H new ATOM 0 HB VAL A 32 -2.611 -10.537 -6.205 1.00 45.35 H new ATOM 0 HG11 VAL A 32 -4.264 -10.974 -7.977 1.00 71.31 H new ATOM 0 HG12 VAL A 32 -3.909 -12.437 -7.029 1.00 71.31 H new ATOM 0 HG13 VAL A 32 -5.422 -11.543 -6.751 1.00 71.31 H new ATOM 0 HG21 VAL A 32 -4.136 -8.743 -6.927 1.00 32.12 H new ATOM 0 HG22 VAL A 32 -5.288 -9.218 -5.656 1.00 32.12 H new ATOM 0 HG23 VAL A 32 -3.687 -8.581 -5.212 1.00 32.12 H new ATOM 434 N ILE A 33 -1.916 -12.767 -4.695 1.00 41.13 N ATOM 435 CA ILE A 33 -1.256 -14.066 -4.754 1.00 51.23 C ATOM 436 C ILE A 33 -1.607 -14.917 -3.539 1.00 31.21 C ATOM 437 O ILE A 33 -1.733 -16.137 -3.638 1.00 60.23 O ATOM 438 CB ILE A 33 0.274 -13.916 -4.837 1.00 45.43 C ATOM 439 CG1 ILE A 33 0.664 -13.099 -6.071 1.00 13.04 C ATOM 440 CG2 ILE A 33 0.939 -15.284 -4.870 1.00 63.12 C ATOM 441 CD1 ILE A 33 2.055 -12.512 -5.993 1.00 32.23 C ATOM 0 H ILE A 33 -1.281 -11.969 -4.720 1.00 41.13 H new ATOM 0 HA ILE A 33 -1.614 -14.561 -5.657 1.00 51.23 H new ATOM 0 HB ILE A 33 0.620 -13.386 -3.950 1.00 45.43 H new ATOM 0 HG12 ILE A 33 0.596 -13.735 -6.954 1.00 13.04 H new ATOM 0 HG13 ILE A 33 -0.055 -12.291 -6.204 1.00 13.04 H new ATOM 0 HG21 ILE A 33 2.021 -15.162 -4.929 1.00 63.12 H new ATOM 0 HG22 ILE A 33 0.685 -15.834 -3.964 1.00 63.12 H new ATOM 0 HG23 ILE A 33 0.589 -15.838 -5.741 1.00 63.12 H new ATOM 0 HD11 ILE A 33 2.263 -11.946 -6.901 1.00 32.23 H new ATOM 0 HD12 ILE A 33 2.123 -11.850 -5.130 1.00 32.23 H new ATOM 0 HD13 ILE A 33 2.784 -13.316 -5.892 1.00 32.23 H new ATOM 452 N VAL A 34 -1.767 -14.264 -2.392 1.00 20.02 N ATOM 453 CA VAL A 34 -2.107 -14.960 -1.157 1.00 75.32 C ATOM 454 C VAL A 34 -3.514 -15.545 -1.225 1.00 54.04 C ATOM 455 O VAL A 34 -3.723 -16.722 -0.929 1.00 24.33 O ATOM 456 CB VAL A 34 -2.012 -14.022 0.061 1.00 53.10 C ATOM 457 CG1 VAL A 34 -2.430 -14.750 1.329 1.00 3.22 C ATOM 458 CG2 VAL A 34 -0.603 -13.465 0.195 1.00 63.51 C ATOM 0 H VAL A 34 -1.667 -13.254 -2.293 1.00 20.02 H new ATOM 0 HA VAL A 34 -1.385 -15.768 -1.041 1.00 75.32 H new ATOM 0 HB VAL A 34 -2.695 -13.186 -0.091 1.00 53.10 H new ATOM 0 HG11 VAL A 34 -2.356 -14.072 2.179 1.00 3.22 H new ATOM 0 HG12 VAL A 34 -3.459 -15.095 1.228 1.00 3.22 H new ATOM 0 HG13 VAL A 34 -1.775 -15.606 1.490 1.00 3.22 H new ATOM 0 HG21 VAL A 34 -0.554 -12.804 1.061 1.00 63.51 H new ATOM 0 HG22 VAL A 34 0.102 -14.286 0.325 1.00 63.51 H new ATOM 0 HG23 VAL A 34 -0.346 -12.905 -0.704 1.00 63.51 H new ATOM 468 N ILE A 35 -4.474 -14.716 -1.619 1.00 34.33 N ATOM 469 CA ILE A 35 -5.862 -15.152 -1.728 1.00 43.32 C ATOM 470 C ILE A 35 -6.004 -16.283 -2.741 1.00 55.22 C ATOM 471 O ILE A 35 -6.769 -17.225 -2.533 1.00 63.42 O ATOM 472 CB ILE A 35 -6.786 -13.990 -2.137 1.00 54.14 C ATOM 473 CG1 ILE A 35 -6.713 -12.864 -1.105 1.00 51.30 C ATOM 474 CG2 ILE A 35 -8.218 -14.482 -2.294 1.00 43.21 C ATOM 475 CD1 ILE A 35 -7.370 -11.580 -1.564 1.00 53.22 C ATOM 0 H ILE A 35 -4.317 -13.739 -1.868 1.00 34.33 H new ATOM 0 HA ILE A 35 -6.159 -15.511 -0.743 1.00 43.32 H new ATOM 0 HB ILE A 35 -6.450 -13.598 -3.097 1.00 54.14 H new ATOM 0 HG12 ILE A 35 -7.189 -13.196 -0.182 1.00 51.30 H new ATOM 0 HG13 ILE A 35 -5.667 -12.664 -0.871 1.00 51.30 H new ATOM 0 HG21 ILE A 35 -8.859 -13.649 -2.583 1.00 43.21 H new ATOM 0 HG22 ILE A 35 -8.255 -15.253 -3.063 1.00 43.21 H new ATOM 0 HG23 ILE A 35 -8.566 -14.896 -1.348 1.00 43.21 H new ATOM 0 HD11 ILE A 35 -7.280 -10.826 -0.782 1.00 53.22 H new ATOM 0 HD12 ILE A 35 -6.879 -11.224 -2.470 1.00 53.22 H new ATOM 0 HD13 ILE A 35 -8.424 -11.764 -1.771 1.00 53.22 H new ATOM 486 N THR A 36 -5.262 -16.183 -3.839 1.00 55.55 N ATOM 487 CA THR A 36 -5.305 -17.197 -4.885 1.00 75.35 C ATOM 488 C THR A 36 -4.745 -18.524 -4.387 1.00 62.45 C ATOM 489 O THR A 36 -5.384 -19.569 -4.523 1.00 65.21 O ATOM 490 CB THR A 36 -4.514 -16.754 -6.131 1.00 30.33 C ATOM 491 OG1 THR A 36 -3.201 -16.327 -5.750 1.00 50.14 O ATOM 492 CG2 THR A 36 -5.231 -15.623 -6.853 1.00 22.32 C ATOM 0 H THR A 36 -4.624 -15.410 -4.027 1.00 55.55 H new ATOM 0 HA THR A 36 -6.353 -17.326 -5.156 1.00 75.35 H new ATOM 0 HB THR A 36 -4.437 -17.605 -6.808 1.00 30.33 H new ATOM 0 HG1 THR A 36 -3.118 -16.356 -4.774 1.00 50.14 H new ATOM 0 HG21 THR A 36 -4.654 -15.327 -7.729 1.00 22.32 H new ATOM 0 HG22 THR A 36 -6.219 -15.960 -7.166 1.00 22.32 H new ATOM 0 HG23 THR A 36 -5.334 -14.771 -6.182 1.00 22.32 H new ATOM 500 N LEU A 37 -3.549 -18.478 -3.810 1.00 42.54 N ATOM 501 CA LEU A 37 -2.903 -19.678 -3.291 1.00 50.13 C ATOM 502 C LEU A 37 -3.748 -20.321 -2.197 1.00 74.43 C ATOM 503 O LEU A 37 -3.934 -21.538 -2.177 1.00 74.32 O ATOM 504 CB LEU A 37 -1.515 -19.337 -2.744 1.00 72.35 C ATOM 505 CG LEU A 37 -0.681 -20.520 -2.248 1.00 3.23 C ATOM 506 CD1 LEU A 37 -0.650 -21.626 -3.290 1.00 74.43 C ATOM 507 CD2 LEU A 37 0.732 -20.068 -1.905 1.00 34.44 C ATOM 0 H LEU A 37 -3.007 -17.622 -3.690 1.00 42.54 H new ATOM 0 HA LEU A 37 -2.800 -20.389 -4.111 1.00 50.13 H new ATOM 0 HB2 LEU A 37 -0.954 -18.825 -3.526 1.00 72.35 H new ATOM 0 HB3 LEU A 37 -1.633 -18.631 -1.922 1.00 72.35 H new ATOM 0 HG LEU A 37 -1.146 -20.914 -1.344 1.00 3.23 H new ATOM 0 HD11 LEU A 37 -0.052 -22.459 -2.919 1.00 74.43 H new ATOM 0 HD12 LEU A 37 -1.666 -21.968 -3.488 1.00 74.43 H new ATOM 0 HD13 LEU A 37 -0.210 -21.245 -4.212 1.00 74.43 H new ATOM 0 HD21 LEU A 37 1.312 -20.922 -1.554 1.00 34.44 H new ATOM 0 HD22 LEU A 37 1.205 -19.648 -2.793 1.00 34.44 H new ATOM 0 HD23 LEU A 37 0.692 -19.310 -1.123 1.00 34.44 H new ATOM 518 N VAL A 38 -4.260 -19.497 -1.290 1.00 21.02 N ATOM 519 CA VAL A 38 -5.090 -19.985 -0.194 1.00 21.23 C ATOM 520 C VAL A 38 -6.408 -20.548 -0.712 1.00 53.04 C ATOM 521 O VAL A 38 -6.770 -21.686 -0.411 1.00 44.32 O ATOM 522 CB VAL A 38 -5.386 -18.869 0.826 1.00 24.31 C ATOM 523 CG1 VAL A 38 -6.328 -19.373 1.909 1.00 22.22 C ATOM 524 CG2 VAL A 38 -4.094 -18.345 1.432 1.00 23.51 C ATOM 0 H VAL A 38 -4.115 -18.487 -1.292 1.00 21.02 H new ATOM 0 HA VAL A 38 -4.529 -20.778 0.300 1.00 21.23 H new ATOM 0 HB VAL A 38 -5.876 -18.045 0.307 1.00 24.31 H new ATOM 0 HG11 VAL A 38 -6.526 -18.572 2.621 1.00 22.22 H new ATOM 0 HG12 VAL A 38 -7.265 -19.695 1.455 1.00 22.22 H new ATOM 0 HG13 VAL A 38 -5.869 -20.214 2.428 1.00 22.22 H new ATOM 0 HG21 VAL A 38 -4.322 -17.557 2.150 1.00 23.51 H new ATOM 0 HG22 VAL A 38 -3.574 -19.158 1.938 1.00 23.51 H new ATOM 0 HG23 VAL A 38 -3.459 -17.943 0.643 1.00 23.51 H new ATOM 534 N MET A 39 -7.123 -19.745 -1.493 1.00 44.15 N ATOM 535 CA MET A 39 -8.401 -20.165 -2.055 1.00 11.30 C ATOM 536 C MET A 39 -8.226 -21.389 -2.948 1.00 32.33 C ATOM 537 O MET A 39 -9.137 -22.208 -3.081 1.00 31.01 O ATOM 538 CB MET A 39 -9.031 -19.022 -2.854 1.00 35.44 C ATOM 539 CG MET A 39 -8.458 -18.870 -4.253 1.00 44.11 C ATOM 540 SD MET A 39 -9.225 -17.524 -5.175 1.00 64.13 S ATOM 541 CE MET A 39 -9.598 -18.343 -6.724 1.00 24.43 C ATOM 0 H MET A 39 -6.839 -18.800 -1.751 1.00 44.15 H new ATOM 0 HA MET A 39 -9.063 -20.430 -1.231 1.00 11.30 H new ATOM 0 HB2 MET A 39 -10.106 -19.190 -2.927 1.00 35.44 H new ATOM 0 HB3 MET A 39 -8.890 -18.088 -2.309 1.00 35.44 H new ATOM 0 HG2 MET A 39 -7.385 -18.693 -4.185 1.00 44.11 H new ATOM 0 HG3 MET A 39 -8.593 -19.803 -4.800 1.00 44.11 H new ATOM 0 HE1 MET A 39 -10.078 -17.637 -7.402 1.00 24.43 H new ATOM 0 HE2 MET A 39 -8.675 -18.708 -7.174 1.00 24.43 H new ATOM 0 HE3 MET A 39 -10.269 -19.182 -6.540 1.00 24.43 H new ATOM 549 N LEU A 40 -7.054 -21.507 -3.559 1.00 63.43 N ATOM 550 CA LEU A 40 -6.760 -22.632 -4.441 1.00 64.43 C ATOM 551 C LEU A 40 -6.449 -23.889 -3.634 1.00 63.31 C ATOM 552 O LEU A 40 -7.018 -24.954 -3.878 1.00 41.32 O ATOM 553 CB LEU A 40 -5.581 -22.295 -5.355 1.00 53.24 C ATOM 554 CG LEU A 40 -4.883 -23.484 -6.016 1.00 71.24 C ATOM 555 CD1 LEU A 40 -4.349 -23.095 -7.386 1.00 5.10 C ATOM 556 CD2 LEU A 40 -3.758 -24.003 -5.131 1.00 54.40 C ATOM 0 H LEU A 40 -6.291 -20.838 -3.461 1.00 63.43 H new ATOM 0 HA LEU A 40 -7.642 -22.823 -5.052 1.00 64.43 H new ATOM 0 HB2 LEU A 40 -5.935 -21.625 -6.139 1.00 53.24 H new ATOM 0 HB3 LEU A 40 -4.842 -21.743 -4.773 1.00 53.24 H new ATOM 0 HG LEU A 40 -5.613 -24.283 -6.146 1.00 71.24 H new ATOM 0 HD11 LEU A 40 -3.855 -23.954 -7.841 1.00 5.10 H new ATOM 0 HD12 LEU A 40 -5.175 -22.773 -8.020 1.00 5.10 H new ATOM 0 HD13 LEU A 40 -3.634 -22.280 -7.280 1.00 5.10 H new ATOM 0 HD21 LEU A 40 -3.273 -24.849 -5.618 1.00 54.40 H new ATOM 0 HD22 LEU A 40 -3.028 -23.210 -4.968 1.00 54.40 H new ATOM 0 HD23 LEU A 40 -4.167 -24.322 -4.172 1.00 54.40 H new