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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.99 K(o=0.99,f=-6.8!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 113:sc= 1.15 USER MOD Single : A 11 SER OG : rot -98:sc= 0.137! USER MOD Single : A 30 GLN : amide:sc= -1.94! C(o=-1.9!,f=-3.9!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 1.13 K(o=1.1,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 19.230 21.514 -1.109 1.00 0.60 N ATOM 46 CA LYS A 4 18.529 21.111 0.153 1.00 0.59 C ATOM 47 C LYS A 4 17.365 22.062 0.457 1.00 0.55 C ATOM 48 O LYS A 4 16.271 21.638 0.783 1.00 0.53 O ATOM 49 CB LYS A 4 19.603 21.191 1.245 1.00 0.67 C ATOM 50 CG LYS A 4 20.626 20.066 1.050 1.00 0.72 C ATOM 51 CD LYS A 4 20.040 18.740 1.547 1.00 0.73 C ATOM 52 CE LYS A 4 20.790 17.572 0.896 1.00 0.80 C ATOM 53 NZ LYS A 4 19.809 16.965 -0.052 1.00 0.77 N ATOM 0 HA LYS A 4 18.096 20.113 0.081 1.00 0.59 H new ATOM 0 HB2 LYS A 4 20.102 22.159 1.207 1.00 0.67 H new ATOM 0 HB3 LYS A 4 19.141 21.109 2.229 1.00 0.67 H new ATOM 0 HG2 LYS A 4 20.894 19.984 -0.003 1.00 0.72 H new ATOM 0 HG3 LYS A 4 21.542 20.296 1.594 1.00 0.72 H new ATOM 0 HD2 LYS A 4 20.122 18.678 2.632 1.00 0.73 H new ATOM 0 HD3 LYS A 4 18.979 18.685 1.303 1.00 0.73 H new ATOM 0 HE2 LYS A 4 21.682 17.918 0.374 1.00 0.80 H new ATOM 0 HE3 LYS A 4 21.118 16.848 1.642 1.00 0.80 H new ATOM 0 HZ1 LYS A 4 20.249 16.157 -0.537 1.00 0.77 H new ATOM 0 HZ2 LYS A 4 18.973 16.639 0.475 1.00 0.77 H new ATOM 0 HZ3 LYS A 4 19.520 17.675 -0.755 1.00 0.77 H new ATOM 67 N VAL A 5 17.598 23.339 0.334 1.00 0.55 N ATOM 68 CA VAL A 5 16.514 24.343 0.597 1.00 0.54 C ATOM 69 C VAL A 5 15.338 24.108 -0.359 1.00 0.48 C ATOM 70 O VAL A 5 14.183 24.117 0.036 1.00 0.48 O ATOM 71 CB VAL A 5 17.152 25.724 0.372 1.00 0.59 C ATOM 72 CG1 VAL A 5 17.714 25.833 -1.050 1.00 0.60 C ATOM 73 CG2 VAL A 5 16.093 26.809 0.575 1.00 0.63 C ATOM 0 H VAL A 5 18.496 23.738 0.061 1.00 0.55 H new ATOM 0 HA VAL A 5 16.117 24.262 1.609 1.00 0.54 H new ATOM 0 HB VAL A 5 17.966 25.853 1.085 1.00 0.59 H new ATOM 0 HG11 VAL A 5 18.161 26.817 -1.190 1.00 0.60 H new ATOM 0 HG12 VAL A 5 18.472 25.065 -1.201 1.00 0.60 H new ATOM 0 HG13 VAL A 5 16.908 25.695 -1.771 1.00 0.60 H new ATOM 0 HG21 VAL A 5 16.542 27.790 0.416 1.00 0.63 H new ATOM 0 HG22 VAL A 5 15.281 26.662 -0.137 1.00 0.63 H new ATOM 0 HG23 VAL A 5 15.701 26.749 1.590 1.00 0.63 H new ATOM 83 N GLN A 6 15.630 23.865 -1.605 1.00 0.47 N ATOM 84 CA GLN A 6 14.554 23.585 -2.594 1.00 0.44 C ATOM 85 C GLN A 6 13.980 22.189 -2.320 1.00 0.40 C ATOM 86 O GLN A 6 12.851 21.884 -2.663 1.00 0.38 O ATOM 87 CB GLN A 6 15.255 23.642 -3.953 1.00 0.48 C ATOM 88 CG GLN A 6 14.254 23.369 -5.082 1.00 0.55 C ATOM 89 CD GLN A 6 14.916 22.482 -6.136 1.00 0.88 C ATOM 90 OE1 GLN A 6 14.398 21.441 -6.487 1.00 1.06 O ATOM 91 NE2 GLN A 6 16.056 22.842 -6.650 1.00 1.15 N ATOM 0 H GLN A 6 16.577 23.848 -1.984 1.00 0.47 H new ATOM 0 HA GLN A 6 13.724 24.289 -2.548 1.00 0.44 H new ATOM 0 HB2 GLN A 6 15.712 24.621 -4.093 1.00 0.48 H new ATOM 0 HB3 GLN A 6 16.059 22.907 -3.986 1.00 0.48 H new ATOM 0 HG2 GLN A 6 13.364 22.881 -4.685 1.00 0.55 H new ATOM 0 HG3 GLN A 6 13.929 24.308 -5.531 1.00 0.55 H new ATOM 0 HE21 GLN A 6 16.494 23.716 -6.358 1.00 1.15 H new ATOM 0 HE22 GLN A 6 16.511 22.251 -7.345 1.00 1.15 H new ATOM 100 N TYR A 7 14.758 21.346 -1.693 1.00 0.43 N ATOM 101 CA TYR A 7 14.293 19.970 -1.369 1.00 0.44 C ATOM 102 C TYR A 7 13.322 20.004 -0.184 1.00 0.42 C ATOM 103 O TYR A 7 12.198 19.542 -0.284 1.00 0.42 O ATOM 104 CB TYR A 7 15.564 19.191 -1.014 1.00 0.49 C ATOM 105 CG TYR A 7 15.778 18.102 -2.033 1.00 0.55 C ATOM 106 CD1 TYR A 7 15.120 16.875 -1.893 1.00 0.65 C ATOM 107 CD2 TYR A 7 16.626 18.324 -3.122 1.00 0.67 C ATOM 108 CE1 TYR A 7 15.314 15.868 -2.844 1.00 0.78 C ATOM 109 CE2 TYR A 7 16.818 17.317 -4.075 1.00 0.79 C ATOM 110 CZ TYR A 7 16.162 16.090 -3.935 1.00 0.82 C ATOM 111 OH TYR A 7 16.346 15.101 -4.873 1.00 0.99 O ATOM 0 H TYR A 7 15.708 21.558 -1.389 1.00 0.43 H new ATOM 0 HA TYR A 7 13.758 19.508 -2.198 1.00 0.44 H new ATOM 0 HB2 TYR A 7 16.423 19.862 -0.995 1.00 0.49 H new ATOM 0 HB3 TYR A 7 15.474 18.760 -0.017 1.00 0.49 H new ATOM 0 HD1 TYR A 7 14.464 16.706 -1.052 1.00 0.65 H new ATOM 0 HD2 TYR A 7 17.133 19.272 -3.228 1.00 0.67 H new ATOM 0 HE1 TYR A 7 14.809 14.919 -2.736 1.00 0.78 H new ATOM 0 HE2 TYR A 7 17.472 17.487 -4.917 1.00 0.79 H new ATOM 0 HH TYR A 7 16.963 15.417 -5.565 1.00 0.99 H new ATOM 121 N LEU A 8 13.737 20.555 0.934 1.00 0.43 N ATOM 122 CA LEU A 8 12.822 20.620 2.116 1.00 0.45 C ATOM 123 C LEU A 8 11.574 21.452 1.777 1.00 0.41 C ATOM 124 O LEU A 8 10.481 21.140 2.211 1.00 0.41 O ATOM 125 CB LEU A 8 13.649 21.257 3.247 1.00 0.51 C ATOM 126 CG LEU A 8 13.905 22.743 2.973 1.00 0.55 C ATOM 127 CD1 LEU A 8 12.782 23.584 3.584 1.00 0.68 C ATOM 128 CD2 LEU A 8 15.235 23.149 3.607 1.00 0.63 C ATOM 0 H LEU A 8 14.663 20.959 1.077 1.00 0.43 H new ATOM 0 HA LEU A 8 12.458 19.637 2.413 1.00 0.45 H new ATOM 0 HB2 LEU A 8 13.123 21.144 4.195 1.00 0.51 H new ATOM 0 HB3 LEU A 8 14.600 20.733 3.346 1.00 0.51 H new ATOM 0 HG LEU A 8 13.938 22.910 1.896 1.00 0.55 H new ATOM 0 HD11 LEU A 8 12.969 24.639 3.386 1.00 0.68 H new ATOM 0 HD12 LEU A 8 11.829 23.295 3.141 1.00 0.68 H new ATOM 0 HD13 LEU A 8 12.747 23.417 4.661 1.00 0.68 H new ATOM 0 HD21 LEU A 8 15.422 24.206 3.415 1.00 0.63 H new ATOM 0 HD22 LEU A 8 15.193 22.978 4.683 1.00 0.63 H new ATOM 0 HD23 LEU A 8 16.040 22.554 3.176 1.00 0.63 H new ATOM 140 N THR A 9 11.722 22.490 0.985 1.00 0.40 N ATOM 141 CA THR A 9 10.534 23.321 0.603 1.00 0.40 C ATOM 142 C THR A 9 9.518 22.446 -0.140 1.00 0.35 C ATOM 143 O THR A 9 8.367 22.359 0.245 1.00 0.36 O ATOM 144 CB THR A 9 11.084 24.424 -0.311 1.00 0.42 C ATOM 145 OG1 THR A 9 11.999 25.226 0.423 1.00 0.47 O ATOM 146 CG2 THR A 9 9.937 25.304 -0.812 1.00 0.47 C ATOM 0 H THR A 9 12.610 22.796 0.588 1.00 0.40 H new ATOM 0 HA THR A 9 10.023 23.746 1.467 1.00 0.40 H new ATOM 0 HB THR A 9 11.588 23.967 -1.163 1.00 0.42 H new ATOM 0 HG1 THR A 9 12.904 25.097 0.070 1.00 0.47 H new ATOM 0 HG21 THR A 9 10.334 26.085 -1.460 1.00 0.47 H new ATOM 0 HG22 THR A 9 9.228 24.694 -1.371 1.00 0.47 H new ATOM 0 HG23 THR A 9 9.431 25.761 0.038 1.00 0.47 H new ATOM 154 N ARG A 10 9.946 21.773 -1.184 1.00 0.34 N ATOM 155 CA ARG A 10 9.014 20.873 -1.942 1.00 0.32 C ATOM 156 C ARG A 10 8.449 19.798 -1.012 1.00 0.29 C ATOM 157 O ARG A 10 7.305 19.412 -1.108 1.00 0.29 O ATOM 158 CB ARG A 10 9.876 20.220 -3.016 1.00 0.36 C ATOM 159 CG ARG A 10 9.952 21.127 -4.249 1.00 0.38 C ATOM 160 CD ARG A 10 10.954 20.547 -5.254 1.00 0.42 C ATOM 161 NE ARG A 10 12.200 20.317 -4.465 1.00 0.43 N ATOM 162 CZ ARG A 10 12.907 19.248 -4.657 1.00 0.58 C ATOM 163 NH1 ARG A 10 12.633 18.167 -3.998 1.00 0.72 N ATOM 164 NH2 ARG A 10 13.886 19.269 -5.503 1.00 0.71 N ATOM 0 H ARG A 10 10.900 21.808 -1.544 1.00 0.34 H new ATOM 0 HA ARG A 10 8.171 21.421 -2.363 1.00 0.32 H new ATOM 0 HB2 ARG A 10 10.878 20.035 -2.628 1.00 0.36 H new ATOM 0 HB3 ARG A 10 9.457 19.252 -3.291 1.00 0.36 H new ATOM 0 HG2 ARG A 10 8.968 21.214 -4.710 1.00 0.38 H new ATOM 0 HG3 ARG A 10 10.256 22.132 -3.956 1.00 0.38 H new ATOM 0 HD2 ARG A 10 10.585 19.618 -5.689 1.00 0.42 H new ATOM 0 HD3 ARG A 10 11.131 21.237 -6.079 1.00 0.42 H new ATOM 0 HE ARG A 10 12.496 21.004 -3.772 1.00 0.43 H new ATOM 0 HH11 ARG A 10 11.862 18.159 -3.330 1.00 0.72 H new ATOM 0 HH12 ARG A 10 13.188 17.324 -4.147 1.00 0.72 H new ATOM 0 HH21 ARG A 10 14.099 20.125 -6.016 1.00 0.71 H new ATOM 0 HH22 ARG A 10 14.445 18.430 -5.657 1.00 0.71 H new ATOM 178 N SER A 11 9.251 19.323 -0.107 1.00 0.30 N ATOM 179 CA SER A 11 8.781 18.281 0.858 1.00 0.29 C ATOM 180 C SER A 11 7.811 18.903 1.863 1.00 0.28 C ATOM 181 O SER A 11 6.824 18.304 2.250 1.00 0.28 O ATOM 182 CB SER A 11 10.039 17.818 1.574 1.00 0.33 C ATOM 183 OG SER A 11 9.769 16.606 2.282 1.00 0.37 O ATOM 0 H SER A 11 10.222 19.611 0.012 1.00 0.30 H new ATOM 0 HA SER A 11 8.260 17.462 0.362 1.00 0.29 H new ATOM 0 HB2 SER A 11 10.842 17.659 0.854 1.00 0.33 H new ATOM 0 HB3 SER A 11 10.380 18.588 2.267 1.00 0.33 H new ATOM 0 HG SER A 11 9.589 16.810 3.223 1.00 0.37 H new ATOM 189 N ALA A 12 8.090 20.113 2.273 1.00 0.30 N ATOM 190 CA ALA A 12 7.204 20.814 3.236 1.00 0.33 C ATOM 191 C ALA A 12 5.905 21.174 2.535 1.00 0.32 C ATOM 192 O ALA A 12 4.835 21.092 3.092 1.00 0.36 O ATOM 193 CB ALA A 12 7.976 22.071 3.633 1.00 0.37 C ATOM 0 H ALA A 12 8.906 20.648 1.975 1.00 0.30 H new ATOM 0 HA ALA A 12 6.950 20.211 4.108 1.00 0.33 H new ATOM 0 HB1 ALA A 12 7.388 22.649 4.346 1.00 0.37 H new ATOM 0 HB2 ALA A 12 8.924 21.787 4.090 1.00 0.37 H new ATOM 0 HB3 ALA A 12 8.167 22.676 2.747 1.00 0.37 H new ATOM 199 N ILE A 13 6.015 21.555 1.298 1.00 0.31 N ATOM 200 CA ILE A 13 4.817 21.918 0.497 1.00 0.32 C ATOM 201 C ILE A 13 4.186 20.659 -0.125 1.00 0.29 C ATOM 202 O ILE A 13 3.054 20.690 -0.573 1.00 0.31 O ATOM 203 CB ILE A 13 5.334 22.868 -0.587 1.00 0.34 C ATOM 204 CG1 ILE A 13 4.192 23.759 -1.083 1.00 0.39 C ATOM 205 CG2 ILE A 13 5.885 22.054 -1.755 1.00 0.32 C ATOM 206 CD1 ILE A 13 4.771 25.039 -1.690 1.00 0.91 C ATOM 0 H ILE A 13 6.901 21.632 0.798 1.00 0.31 H new ATOM 0 HA ILE A 13 4.041 22.385 1.103 1.00 0.32 H new ATOM 0 HB ILE A 13 6.124 23.493 -0.170 1.00 0.34 H new ATOM 0 HG12 ILE A 13 3.598 23.227 -1.827 1.00 0.39 H new ATOM 0 HG13 ILE A 13 3.524 24.005 -0.258 1.00 0.39 H new ATOM 0 HG21 ILE A 13 6.253 22.729 -2.527 1.00 0.32 H new ATOM 0 HG22 ILE A 13 6.702 21.423 -1.405 1.00 0.32 H new ATOM 0 HG23 ILE A 13 5.094 21.428 -2.168 1.00 0.32 H new ATOM 0 HD11 ILE A 13 3.959 25.674 -2.043 1.00 0.91 H new ATOM 0 HD12 ILE A 13 5.346 25.573 -0.933 1.00 0.91 H new ATOM 0 HD13 ILE A 13 5.422 24.783 -2.526 1.00 0.91 H new ATOM 218 N ARG A 14 4.919 19.558 -0.164 1.00 0.26 N ATOM 219 CA ARG A 14 4.374 18.285 -0.760 1.00 0.25 C ATOM 220 C ARG A 14 2.926 18.077 -0.311 1.00 0.26 C ATOM 221 O ARG A 14 2.076 17.670 -1.082 1.00 0.29 O ATOM 222 CB ARG A 14 5.294 17.178 -0.225 1.00 0.26 C ATOM 223 CG ARG A 14 4.514 15.870 -0.040 1.00 0.27 C ATOM 224 CD ARG A 14 5.475 14.681 -0.144 1.00 0.34 C ATOM 225 NE ARG A 14 5.963 14.454 1.253 1.00 0.36 N ATOM 226 CZ ARG A 14 7.197 14.711 1.563 1.00 0.35 C ATOM 227 NH1 ARG A 14 8.104 13.796 1.424 1.00 0.42 N ATOM 228 NH2 ARG A 14 7.517 15.875 2.025 1.00 0.32 N ATOM 0 H ARG A 14 5.872 19.489 0.192 1.00 0.26 H new ATOM 0 HA ARG A 14 4.359 18.298 -1.850 1.00 0.25 H new ATOM 0 HB2 ARG A 14 6.121 17.020 -0.917 1.00 0.26 H new ATOM 0 HB3 ARG A 14 5.728 17.486 0.726 1.00 0.26 H new ATOM 0 HG2 ARG A 14 4.017 15.865 0.930 1.00 0.27 H new ATOM 0 HG3 ARG A 14 3.735 15.789 -0.798 1.00 0.27 H new ATOM 0 HD2 ARG A 14 4.969 13.798 -0.534 1.00 0.34 H new ATOM 0 HD3 ARG A 14 6.302 14.899 -0.820 1.00 0.34 H new ATOM 0 HE ARG A 14 5.324 14.096 1.963 1.00 0.36 H new ATOM 0 HH11 ARG A 14 7.848 12.874 1.071 1.00 0.42 H new ATOM 0 HH12 ARG A 14 9.074 13.998 1.668 1.00 0.42 H new ATOM 0 HH21 ARG A 14 6.800 16.591 2.146 1.00 0.32 H new ATOM 0 HH22 ARG A 14 8.486 16.078 2.269 1.00 0.32 H new ATOM 465 N LEU A 29 -4.125 0.591 2.553 1.00 0.48 N ATOM 466 CA LEU A 29 -5.324 -0.001 1.892 1.00 0.49 C ATOM 467 C LEU A 29 -4.844 -1.020 0.860 1.00 0.49 C ATOM 468 O LEU A 29 -5.360 -2.120 0.767 1.00 0.51 O ATOM 469 CB LEU A 29 -6.072 1.192 1.253 1.00 0.49 C ATOM 470 CG LEU A 29 -6.219 1.029 -0.266 1.00 0.51 C ATOM 471 CD1 LEU A 29 -7.394 0.101 -0.577 1.00 0.55 C ATOM 472 CD2 LEU A 29 -6.480 2.398 -0.895 1.00 0.54 C ATOM 0 HA LEU A 29 -5.992 -0.529 2.572 1.00 0.49 H new ATOM 0 HB2 LEU A 29 -7.059 1.285 1.705 1.00 0.49 H new ATOM 0 HB3 LEU A 29 -5.534 2.115 1.469 1.00 0.49 H new ATOM 0 HG LEU A 29 -5.303 0.600 -0.673 1.00 0.51 H new ATOM 0 HD11 LEU A 29 -7.493 -0.011 -1.657 1.00 0.55 H new ATOM 0 HD12 LEU A 29 -7.216 -0.875 -0.126 1.00 0.55 H new ATOM 0 HD13 LEU A 29 -8.311 0.527 -0.170 1.00 0.55 H new ATOM 0 HD21 LEU A 29 -6.585 2.288 -1.974 1.00 0.54 H new ATOM 0 HD22 LEU A 29 -7.396 2.819 -0.482 1.00 0.54 H new ATOM 0 HD23 LEU A 29 -5.645 3.063 -0.678 1.00 0.54 H new ATOM 484 N GLN A 30 -3.845 -0.659 0.090 1.00 0.48 N ATOM 485 CA GLN A 30 -3.316 -1.604 -0.932 1.00 0.49 C ATOM 486 C GLN A 30 -2.818 -2.881 -0.256 1.00 0.50 C ATOM 487 O GLN A 30 -3.102 -3.980 -0.696 1.00 0.51 O ATOM 488 CB GLN A 30 -2.170 -0.868 -1.634 1.00 0.51 C ATOM 489 CG GLN A 30 -2.655 -0.336 -2.988 1.00 0.53 C ATOM 490 CD GLN A 30 -3.046 -1.506 -3.900 1.00 0.58 C ATOM 491 OE1 GLN A 30 -4.086 -2.104 -3.730 1.00 0.67 O ATOM 492 NE2 GLN A 30 -2.251 -1.863 -4.865 1.00 0.66 N ATOM 0 H GLN A 30 -3.378 0.247 0.128 1.00 0.48 H new ATOM 0 HA GLN A 30 -4.083 -1.902 -1.647 1.00 0.49 H new ATOM 0 HB2 GLN A 30 -1.819 -0.044 -1.013 1.00 0.51 H new ATOM 0 HB3 GLN A 30 -1.325 -1.542 -1.778 1.00 0.51 H new ATOM 0 HG2 GLN A 30 -3.510 0.325 -2.844 1.00 0.53 H new ATOM 0 HG3 GLN A 30 -1.870 0.256 -3.458 1.00 0.53 H new ATOM 0 HE21 GLN A 30 -1.374 -1.364 -5.014 1.00 0.66 H new ATOM 0 HE22 GLN A 30 -2.505 -2.642 -5.473 1.00 0.66 H new ATOM 501 N ASN A 31 -2.096 -2.741 0.823 1.00 0.52 N ATOM 502 CA ASN A 31 -1.592 -3.943 1.555 1.00 0.54 C ATOM 503 C ASN A 31 -2.768 -4.850 1.918 1.00 0.53 C ATOM 504 O ASN A 31 -2.757 -6.035 1.645 1.00 0.55 O ATOM 505 CB ASN A 31 -0.908 -3.401 2.814 1.00 0.57 C ATOM 506 CG ASN A 31 0.575 -3.177 2.530 1.00 0.62 C ATOM 507 OD1 ASN A 31 1.385 -4.051 2.746 1.00 0.71 O ATOM 508 ND2 ASN A 31 0.967 -2.037 2.044 1.00 0.63 N ATOM 0 H ASN A 31 -1.832 -1.844 1.232 1.00 0.52 H new ATOM 0 HA ASN A 31 -0.899 -4.536 0.957 1.00 0.54 H new ATOM 0 HB2 ASN A 31 -1.376 -2.466 3.121 1.00 0.57 H new ATOM 0 HB3 ASN A 31 -1.029 -4.104 3.638 1.00 0.57 H new ATOM 0 HD21 ASN A 31 1.955 -1.880 1.845 1.00 0.63 H new ATOM 0 HD22 ASN A 31 0.287 -1.299 1.861 1.00 0.63 H new ATOM 515 N LEU A 32 -3.789 -4.288 2.502 1.00 0.52 N ATOM 516 CA LEU A 32 -4.991 -5.084 2.867 1.00 0.53 C ATOM 517 C LEU A 32 -5.618 -5.654 1.601 1.00 0.50 C ATOM 518 O LEU A 32 -5.949 -6.815 1.538 1.00 0.51 O ATOM 519 CB LEU A 32 -5.940 -4.093 3.551 1.00 0.54 C ATOM 520 CG LEU A 32 -5.591 -3.989 5.037 1.00 0.65 C ATOM 521 CD1 LEU A 32 -6.001 -2.613 5.563 1.00 0.69 C ATOM 522 CD2 LEU A 32 -6.343 -5.071 5.816 1.00 0.85 C ATOM 0 H LEU A 32 -3.841 -3.299 2.744 1.00 0.52 H new ATOM 0 HA LEU A 32 -4.760 -5.924 3.522 1.00 0.53 H new ATOM 0 HB2 LEU A 32 -5.861 -3.114 3.079 1.00 0.54 H new ATOM 0 HB3 LEU A 32 -6.972 -4.422 3.432 1.00 0.54 H new ATOM 0 HG LEU A 32 -4.517 -4.125 5.166 1.00 0.65 H new ATOM 0 HD11 LEU A 32 -5.752 -2.539 6.622 1.00 0.69 H new ATOM 0 HD12 LEU A 32 -5.469 -1.839 5.010 1.00 0.69 H new ATOM 0 HD13 LEU A 32 -7.075 -2.479 5.432 1.00 0.69 H new ATOM 0 HD21 LEU A 32 -6.094 -4.997 6.875 1.00 0.85 H new ATOM 0 HD22 LEU A 32 -7.416 -4.934 5.685 1.00 0.85 H new ATOM 0 HD23 LEU A 32 -6.055 -6.054 5.444 1.00 0.85 H new ATOM 534 N PHE A 33 -5.754 -4.849 0.584 1.00 0.48 N ATOM 535 CA PHE A 33 -6.337 -5.347 -0.697 1.00 0.48 C ATOM 536 C PHE A 33 -5.486 -6.508 -1.238 1.00 0.48 C ATOM 537 O PHE A 33 -6.004 -7.543 -1.614 1.00 0.49 O ATOM 538 CB PHE A 33 -6.293 -4.144 -1.648 1.00 0.49 C ATOM 539 CG PHE A 33 -7.048 -4.469 -2.914 1.00 0.63 C ATOM 540 CD1 PHE A 33 -8.449 -4.439 -2.922 1.00 0.93 C ATOM 541 CD2 PHE A 33 -6.347 -4.804 -4.079 1.00 0.98 C ATOM 542 CE1 PHE A 33 -9.148 -4.742 -4.096 1.00 1.19 C ATOM 543 CE2 PHE A 33 -7.047 -5.107 -5.253 1.00 1.24 C ATOM 544 CZ PHE A 33 -8.446 -5.077 -5.261 1.00 1.22 C ATOM 0 H PHE A 33 -5.486 -3.865 0.583 1.00 0.48 H new ATOM 0 HA PHE A 33 -7.352 -5.726 -0.578 1.00 0.48 H new ATOM 0 HB2 PHE A 33 -6.732 -3.270 -1.166 1.00 0.49 H new ATOM 0 HB3 PHE A 33 -5.259 -3.892 -1.884 1.00 0.49 H new ATOM 0 HD1 PHE A 33 -8.989 -4.182 -2.023 1.00 0.93 H new ATOM 0 HD2 PHE A 33 -5.267 -4.829 -4.072 1.00 0.98 H new ATOM 0 HE1 PHE A 33 -10.228 -4.718 -4.104 1.00 1.19 H new ATOM 0 HE2 PHE A 33 -6.507 -5.364 -6.152 1.00 1.24 H new ATOM 0 HZ PHE A 33 -8.985 -5.312 -6.167 1.00 1.22 H new ATOM 554 N ILE A 34 -4.184 -6.352 -1.255 1.00 0.49 N ATOM 555 CA ILE A 34 -3.298 -7.454 -1.749 1.00 0.51 C ATOM 556 C ILE A 34 -3.254 -8.604 -0.728 1.00 0.52 C ATOM 557 O ILE A 34 -3.306 -9.765 -1.092 1.00 0.53 O ATOM 558 CB ILE A 34 -1.915 -6.808 -1.916 1.00 0.56 C ATOM 559 CG1 ILE A 34 -1.860 -6.068 -3.256 1.00 0.61 C ATOM 560 CG2 ILE A 34 -0.823 -7.883 -1.889 1.00 0.66 C ATOM 561 CD1 ILE A 34 -1.407 -4.625 -3.027 1.00 0.70 C ATOM 0 H ILE A 34 -3.697 -5.510 -0.948 1.00 0.49 H new ATOM 0 HA ILE A 34 -3.655 -7.886 -2.684 1.00 0.51 H new ATOM 0 HB ILE A 34 -1.748 -6.109 -1.097 1.00 0.56 H new ATOM 0 HG12 ILE A 34 -1.171 -6.573 -3.934 1.00 0.61 H new ATOM 0 HG13 ILE A 34 -2.841 -6.081 -3.731 1.00 0.61 H new ATOM 0 HG21 ILE A 34 0.153 -7.413 -2.008 1.00 0.66 H new ATOM 0 HG22 ILE A 34 -0.857 -8.412 -0.937 1.00 0.66 H new ATOM 0 HG23 ILE A 34 -0.988 -8.589 -2.703 1.00 0.66 H new ATOM 0 HD11 ILE A 34 -1.368 -4.100 -3.981 1.00 0.70 H new ATOM 0 HD12 ILE A 34 -2.112 -4.123 -2.365 1.00 0.70 H new ATOM 0 HD13 ILE A 34 -0.417 -4.622 -2.571 1.00 0.70 H new ATOM 573 N ASN A 35 -3.176 -8.293 0.547 1.00 0.53 N ATOM 574 CA ASN A 35 -3.145 -9.366 1.577 1.00 0.56 C ATOM 575 C ASN A 35 -4.508 -10.030 1.637 1.00 0.53 C ATOM 576 O ASN A 35 -4.624 -11.240 1.665 1.00 0.55 O ATOM 577 CB ASN A 35 -2.816 -8.670 2.903 1.00 0.60 C ATOM 578 CG ASN A 35 -1.302 -8.517 3.041 1.00 0.66 C ATOM 579 OD1 ASN A 35 -0.658 -9.306 3.695 1.00 0.74 O ATOM 580 ND2 ASN A 35 -0.701 -7.529 2.450 1.00 0.67 N ATOM 0 H ASN A 35 -3.133 -7.341 0.911 1.00 0.53 H new ATOM 0 HA ASN A 35 -2.408 -10.138 1.355 1.00 0.56 H new ATOM 0 HB2 ASN A 35 -3.295 -7.692 2.940 1.00 0.60 H new ATOM 0 HB3 ASN A 35 -3.210 -9.250 3.737 1.00 0.60 H new ATOM 0 HD21 ASN A 35 0.309 -7.421 2.538 1.00 0.67 H new ATOM 0 HD22 ASN A 35 -1.239 -6.861 1.898 1.00 0.67 H new ATOM 587 N PHE A 36 -5.545 -9.238 1.635 1.00 0.51 N ATOM 588 CA PHE A 36 -6.916 -9.817 1.675 1.00 0.51 C ATOM 589 C PHE A 36 -7.132 -10.717 0.453 1.00 0.47 C ATOM 590 O PHE A 36 -7.593 -11.837 0.566 1.00 0.49 O ATOM 591 CB PHE A 36 -7.872 -8.616 1.656 1.00 0.52 C ATOM 592 CG PHE A 36 -9.305 -9.093 1.686 1.00 0.56 C ATOM 593 CD1 PHE A 36 -9.852 -9.594 2.873 1.00 0.69 C ATOM 594 CD2 PHE A 36 -10.085 -9.033 0.526 1.00 0.60 C ATOM 595 CE1 PHE A 36 -11.181 -10.032 2.900 1.00 0.79 C ATOM 596 CE2 PHE A 36 -11.414 -9.471 0.552 1.00 0.71 C ATOM 597 CZ PHE A 36 -11.962 -9.972 1.739 1.00 0.78 C ATOM 0 H PHE A 36 -5.502 -8.219 1.608 1.00 0.51 H new ATOM 0 HA PHE A 36 -7.082 -10.434 2.558 1.00 0.51 H new ATOM 0 HB2 PHE A 36 -7.677 -7.972 2.514 1.00 0.52 H new ATOM 0 HB3 PHE A 36 -7.698 -8.017 0.762 1.00 0.52 H new ATOM 0 HD1 PHE A 36 -9.249 -9.643 3.768 1.00 0.69 H new ATOM 0 HD2 PHE A 36 -9.661 -8.648 -0.390 1.00 0.60 H new ATOM 0 HE1 PHE A 36 -11.604 -10.416 3.816 1.00 0.79 H new ATOM 0 HE2 PHE A 36 -12.016 -9.423 -0.343 1.00 0.71 H new ATOM 0 HZ PHE A 36 -12.987 -10.312 1.759 1.00 0.78 H new ATOM 607 N ALA A 37 -6.779 -10.234 -0.708 1.00 0.45 N ATOM 608 CA ALA A 37 -6.937 -11.046 -1.951 1.00 0.43 C ATOM 609 C ALA A 37 -6.087 -12.323 -1.870 1.00 0.44 C ATOM 610 O ALA A 37 -6.569 -13.412 -2.127 1.00 0.43 O ATOM 611 CB ALA A 37 -6.444 -10.142 -3.084 1.00 0.45 C ATOM 0 H ALA A 37 -6.385 -9.304 -0.850 1.00 0.45 H new ATOM 0 HA ALA A 37 -7.968 -11.364 -2.104 1.00 0.43 H new ATOM 0 HB1 ALA A 37 -6.529 -10.670 -4.034 1.00 0.45 H new ATOM 0 HB2 ALA A 37 -7.050 -9.236 -3.117 1.00 0.45 H new ATOM 0 HB3 ALA A 37 -5.402 -9.875 -2.909 1.00 0.45 H new ATOM 617 N LEU A 38 -4.829 -12.202 -1.506 1.00 0.46 N ATOM 618 CA LEU A 38 -3.963 -13.419 -1.409 1.00 0.49 C ATOM 619 C LEU A 38 -4.499 -14.354 -0.315 1.00 0.48 C ATOM 620 O LEU A 38 -4.520 -15.558 -0.483 1.00 0.49 O ATOM 621 CB LEU A 38 -2.536 -12.898 -1.121 1.00 0.56 C ATOM 622 CG LEU A 38 -2.141 -13.081 0.354 1.00 0.61 C ATOM 623 CD1 LEU A 38 -1.619 -14.501 0.582 1.00 0.66 C ATOM 624 CD2 LEU A 38 -1.033 -12.086 0.704 1.00 0.69 C ATOM 0 H LEU A 38 -4.370 -11.321 -1.274 1.00 0.46 H new ATOM 0 HA LEU A 38 -3.958 -14.012 -2.323 1.00 0.49 H new ATOM 0 HB2 LEU A 38 -1.823 -13.425 -1.755 1.00 0.56 H new ATOM 0 HB3 LEU A 38 -2.476 -11.842 -1.384 1.00 0.56 H new ATOM 0 HG LEU A 38 -3.015 -12.909 0.982 1.00 0.61 H new ATOM 0 HD11 LEU A 38 -1.341 -14.623 1.629 1.00 0.66 H new ATOM 0 HD12 LEU A 38 -2.397 -15.220 0.327 1.00 0.66 H new ATOM 0 HD13 LEU A 38 -0.746 -14.673 -0.047 1.00 0.66 H new ATOM 0 HD21 LEU A 38 -0.749 -12.211 1.749 1.00 0.69 H new ATOM 0 HD22 LEU A 38 -0.167 -12.268 0.068 1.00 0.69 H new ATOM 0 HD23 LEU A 38 -1.393 -11.070 0.545 1.00 0.69 H new ATOM 636 N ILE A 39 -4.966 -13.818 0.787 1.00 0.49 N ATOM 637 CA ILE A 39 -5.529 -14.703 1.852 1.00 0.51 C ATOM 638 C ILE A 39 -6.808 -15.357 1.312 1.00 0.46 C ATOM 639 O ILE A 39 -7.018 -16.547 1.459 1.00 0.46 O ATOM 640 CB ILE A 39 -5.828 -13.780 3.042 1.00 0.58 C ATOM 641 CG1 ILE A 39 -4.516 -13.407 3.740 1.00 0.66 C ATOM 642 CG2 ILE A 39 -6.741 -14.496 4.042 1.00 0.64 C ATOM 643 CD1 ILE A 39 -4.773 -12.288 4.753 1.00 0.74 C ATOM 0 H ILE A 39 -4.982 -12.819 0.993 1.00 0.49 H new ATOM 0 HA ILE A 39 -4.851 -15.501 2.153 1.00 0.51 H new ATOM 0 HB ILE A 39 -6.324 -12.880 2.678 1.00 0.58 H new ATOM 0 HG12 ILE A 39 -4.100 -14.279 4.244 1.00 0.66 H new ATOM 0 HG13 ILE A 39 -3.780 -13.083 3.004 1.00 0.66 H new ATOM 0 HG21 ILE A 39 -6.948 -13.835 4.883 1.00 0.64 H new ATOM 0 HG22 ILE A 39 -7.677 -14.765 3.552 1.00 0.64 H new ATOM 0 HG23 ILE A 39 -6.248 -15.399 4.403 1.00 0.64 H new ATOM 0 HD11 ILE A 39 -3.839 -12.024 5.248 1.00 0.74 H new ATOM 0 HD12 ILE A 39 -5.169 -11.414 4.237 1.00 0.74 H new ATOM 0 HD13 ILE A 39 -5.494 -12.628 5.496 1.00 0.74 H new ATOM 655 N LEU A 40 -7.650 -14.588 0.662 1.00 0.44 N ATOM 656 CA LEU A 40 -8.904 -15.158 0.087 1.00 0.42 C ATOM 657 C LEU A 40 -8.569 -16.201 -0.988 1.00 0.38 C ATOM 658 O LEU A 40 -9.105 -17.295 -0.983 1.00 0.38 O ATOM 659 CB LEU A 40 -9.651 -13.968 -0.528 1.00 0.45 C ATOM 660 CG LEU A 40 -11.138 -14.059 -0.178 1.00 0.72 C ATOM 661 CD1 LEU A 40 -11.389 -13.381 1.168 1.00 1.13 C ATOM 662 CD2 LEU A 40 -11.959 -13.357 -1.259 1.00 1.15 C ATOM 0 H LEU A 40 -7.520 -13.588 0.506 1.00 0.44 H new ATOM 0 HA LEU A 40 -9.507 -15.662 0.842 1.00 0.42 H new ATOM 0 HB2 LEU A 40 -9.236 -13.032 -0.154 1.00 0.45 H new ATOM 0 HB3 LEU A 40 -9.521 -13.964 -1.610 1.00 0.45 H new ATOM 0 HG LEU A 40 -11.432 -15.107 -0.118 1.00 0.72 H new ATOM 0 HD11 LEU A 40 -12.448 -13.446 1.416 1.00 1.13 H new ATOM 0 HD12 LEU A 40 -10.804 -13.879 1.941 1.00 1.13 H new ATOM 0 HD13 LEU A 40 -11.094 -12.333 1.108 1.00 1.13 H new ATOM 0 HD21 LEU A 40 -13.018 -13.421 -1.011 1.00 1.15 H new ATOM 0 HD22 LEU A 40 -11.663 -12.310 -1.318 1.00 1.15 H new ATOM 0 HD23 LEU A 40 -11.782 -13.839 -2.221 1.00 1.15 H new ATOM 674 N ILE A 41 -7.680 -15.883 -1.908 1.00 0.36 N ATOM 675 CA ILE A 41 -7.326 -16.879 -2.971 1.00 0.37 C ATOM 676 C ILE A 41 -6.678 -18.123 -2.342 1.00 0.36 C ATOM 677 O ILE A 41 -6.997 -19.237 -2.706 1.00 0.38 O ATOM 678 CB ILE A 41 -6.374 -16.146 -3.939 1.00 0.41 C ATOM 679 CG1 ILE A 41 -6.513 -16.757 -5.335 1.00 0.54 C ATOM 680 CG2 ILE A 41 -4.915 -16.272 -3.485 1.00 0.48 C ATOM 681 CD1 ILE A 41 -6.575 -15.643 -6.380 1.00 1.09 C ATOM 0 H ILE A 41 -7.192 -14.989 -1.966 1.00 0.36 H new ATOM 0 HA ILE A 41 -8.203 -17.240 -3.508 1.00 0.37 H new ATOM 0 HB ILE A 41 -6.643 -15.090 -3.951 1.00 0.41 H new ATOM 0 HG12 ILE A 41 -5.669 -17.415 -5.540 1.00 0.54 H new ATOM 0 HG13 ILE A 41 -7.414 -17.368 -5.387 1.00 0.54 H new ATOM 0 HG21 ILE A 41 -4.269 -15.745 -4.187 1.00 0.48 H new ATOM 0 HG22 ILE A 41 -4.804 -15.836 -2.492 1.00 0.48 H new ATOM 0 HG23 ILE A 41 -4.634 -17.325 -3.452 1.00 0.48 H new ATOM 0 HD11 ILE A 41 -6.674 -16.081 -7.373 1.00 1.09 H new ATOM 0 HD12 ILE A 41 -7.434 -15.003 -6.179 1.00 1.09 H new ATOM 0 HD13 ILE A 41 -5.662 -15.050 -6.334 1.00 1.09 H new ATOM 693 N PHE A 42 -5.793 -17.950 -1.387 1.00 0.37 N ATOM 694 CA PHE A 42 -5.156 -19.138 -0.736 1.00 0.38 C ATOM 695 C PHE A 42 -6.214 -19.956 0.022 1.00 0.35 C ATOM 696 O PHE A 42 -6.156 -21.171 0.071 1.00 0.36 O ATOM 697 CB PHE A 42 -4.116 -18.566 0.235 1.00 0.46 C ATOM 698 CG PHE A 42 -2.739 -18.673 -0.379 1.00 0.57 C ATOM 699 CD1 PHE A 42 -1.966 -19.821 -0.165 1.00 0.76 C ATOM 700 CD2 PHE A 42 -2.237 -17.626 -1.161 1.00 0.65 C ATOM 701 CE1 PHE A 42 -0.691 -19.922 -0.736 1.00 0.92 C ATOM 702 CE2 PHE A 42 -0.963 -17.728 -1.732 1.00 0.80 C ATOM 703 CZ PHE A 42 -0.190 -18.875 -1.518 1.00 0.89 C ATOM 0 H PHE A 42 -5.487 -17.044 -1.033 1.00 0.37 H new ATOM 0 HA PHE A 42 -4.697 -19.806 -1.464 1.00 0.38 H new ATOM 0 HB2 PHE A 42 -4.346 -17.524 0.458 1.00 0.46 H new ATOM 0 HB3 PHE A 42 -4.148 -19.109 1.180 1.00 0.46 H new ATOM 0 HD1 PHE A 42 -2.353 -20.628 0.440 1.00 0.76 H new ATOM 0 HD2 PHE A 42 -2.832 -16.740 -1.324 1.00 0.65 H new ATOM 0 HE1 PHE A 42 -0.095 -20.808 -0.573 1.00 0.92 H new ATOM 0 HE2 PHE A 42 -0.577 -16.922 -2.338 1.00 0.80 H new ATOM 0 HZ PHE A 42 0.794 -18.952 -1.957 1.00 0.89 H new ATOM 713 N LEU A 43 -7.192 -19.293 0.589 1.00 0.35 N ATOM 714 CA LEU A 43 -8.269 -20.013 1.326 1.00 0.37 C ATOM 715 C LEU A 43 -9.207 -20.655 0.303 1.00 0.35 C ATOM 716 O LEU A 43 -9.545 -21.820 0.400 1.00 0.38 O ATOM 717 CB LEU A 43 -8.959 -18.935 2.196 1.00 0.43 C ATOM 718 CG LEU A 43 -10.447 -18.779 1.848 1.00 0.46 C ATOM 719 CD1 LEU A 43 -11.250 -19.923 2.468 1.00 0.57 C ATOM 720 CD2 LEU A 43 -10.955 -17.450 2.408 1.00 0.54 C ATOM 0 H LEU A 43 -7.288 -18.278 0.571 1.00 0.35 H new ATOM 0 HA LEU A 43 -7.911 -20.820 1.965 1.00 0.37 H new ATOM 0 HB2 LEU A 43 -8.859 -19.200 3.249 1.00 0.43 H new ATOM 0 HB3 LEU A 43 -8.453 -17.980 2.058 1.00 0.43 H new ATOM 0 HG LEU A 43 -10.568 -18.800 0.765 1.00 0.46 H new ATOM 0 HD11 LEU A 43 -12.304 -19.805 2.217 1.00 0.57 H new ATOM 0 HD12 LEU A 43 -10.888 -20.874 2.078 1.00 0.57 H new ATOM 0 HD13 LEU A 43 -11.131 -19.906 3.551 1.00 0.57 H new ATOM 0 HD21 LEU A 43 -12.011 -17.332 2.165 1.00 0.54 H new ATOM 0 HD22 LEU A 43 -10.829 -17.439 3.491 1.00 0.54 H new ATOM 0 HD23 LEU A 43 -10.388 -16.629 1.968 1.00 0.54 H new ATOM 732 N LEU A 44 -9.589 -19.914 -0.706 1.00 0.34 N ATOM 733 CA LEU A 44 -10.456 -20.493 -1.761 1.00 0.38 C ATOM 734 C LEU A 44 -9.688 -21.626 -2.452 1.00 0.37 C ATOM 735 O LEU A 44 -10.260 -22.613 -2.868 1.00 0.42 O ATOM 736 CB LEU A 44 -10.738 -19.343 -2.735 1.00 0.41 C ATOM 737 CG LEU A 44 -11.893 -18.489 -2.203 1.00 0.51 C ATOM 738 CD1 LEU A 44 -11.893 -17.131 -2.907 1.00 0.56 C ATOM 739 CD2 LEU A 44 -13.220 -19.199 -2.475 1.00 0.72 C ATOM 0 H LEU A 44 -9.335 -18.935 -0.840 1.00 0.34 H new ATOM 0 HA LEU A 44 -11.387 -20.908 -1.374 1.00 0.38 H new ATOM 0 HB2 LEU A 44 -9.845 -18.730 -2.857 1.00 0.41 H new ATOM 0 HB3 LEU A 44 -10.989 -19.740 -3.719 1.00 0.41 H new ATOM 0 HG LEU A 44 -11.769 -18.343 -1.130 1.00 0.51 H new ATOM 0 HD11 LEU A 44 -12.715 -16.524 -2.528 1.00 0.56 H new ATOM 0 HD12 LEU A 44 -10.948 -16.622 -2.716 1.00 0.56 H new ATOM 0 HD13 LEU A 44 -12.015 -17.278 -3.980 1.00 0.56 H new ATOM 0 HD21 LEU A 44 -14.042 -18.591 -2.096 1.00 0.72 H new ATOM 0 HD22 LEU A 44 -13.341 -19.345 -3.548 1.00 0.72 H new ATOM 0 HD23 LEU A 44 -13.224 -20.167 -1.974 1.00 0.72 H new ATOM 751 N LEU A 45 -8.382 -21.489 -2.559 1.00 0.34 N ATOM 752 CA LEU A 45 -7.569 -22.558 -3.211 1.00 0.38 C ATOM 753 C LEU A 45 -7.448 -23.777 -2.295 1.00 0.36 C ATOM 754 O LEU A 45 -7.691 -24.898 -2.707 1.00 0.41 O ATOM 755 CB LEU A 45 -6.196 -21.927 -3.456 1.00 0.41 C ATOM 756 CG LEU A 45 -5.328 -22.885 -4.277 1.00 0.51 C ATOM 757 CD1 LEU A 45 -4.764 -22.150 -5.492 1.00 0.72 C ATOM 758 CD2 LEU A 45 -4.174 -23.395 -3.413 1.00 0.63 C ATOM 0 H LEU A 45 -7.852 -20.685 -2.223 1.00 0.34 H new ATOM 0 HA LEU A 45 -8.025 -22.908 -4.137 1.00 0.38 H new ATOM 0 HB2 LEU A 45 -6.309 -20.980 -3.984 1.00 0.41 H new ATOM 0 HB3 LEU A 45 -5.711 -21.706 -2.505 1.00 0.41 H new ATOM 0 HG LEU A 45 -5.935 -23.727 -4.610 1.00 0.51 H new ATOM 0 HD11 LEU A 45 -4.146 -22.833 -6.076 1.00 0.72 H new ATOM 0 HD12 LEU A 45 -5.585 -21.785 -6.110 1.00 0.72 H new ATOM 0 HD13 LEU A 45 -4.158 -21.307 -5.159 1.00 0.72 H new ATOM 0 HD21 LEU A 45 -3.556 -24.077 -3.997 1.00 0.63 H new ATOM 0 HD22 LEU A 45 -3.569 -22.552 -3.080 1.00 0.63 H new ATOM 0 HD23 LEU A 45 -4.574 -23.920 -2.545 1.00 0.63 H new ATOM 770 N ILE A 46 -7.099 -23.568 -1.054 1.00 0.33 N ATOM 771 CA ILE A 46 -6.986 -24.723 -0.110 1.00 0.35 C ATOM 772 C ILE A 46 -8.358 -25.398 0.016 1.00 0.37 C ATOM 773 O ILE A 46 -8.460 -26.611 0.037 1.00 0.41 O ATOM 774 CB ILE A 46 -6.493 -24.133 1.226 1.00 0.37 C ATOM 775 CG1 ILE A 46 -5.748 -25.215 2.010 1.00 0.45 C ATOM 776 CG2 ILE A 46 -7.662 -23.621 2.072 1.00 0.44 C ATOM 777 CD1 ILE A 46 -4.561 -24.588 2.742 1.00 0.82 C ATOM 0 H ILE A 46 -6.888 -22.654 -0.653 1.00 0.33 H new ATOM 0 HA ILE A 46 -6.289 -25.489 -0.451 1.00 0.35 H new ATOM 0 HB ILE A 46 -5.832 -23.295 1.006 1.00 0.37 H new ATOM 0 HG12 ILE A 46 -6.420 -25.689 2.725 1.00 0.45 H new ATOM 0 HG13 ILE A 46 -5.400 -25.995 1.333 1.00 0.45 H new ATOM 0 HG21 ILE A 46 -7.282 -23.211 3.008 1.00 0.44 H new ATOM 0 HG22 ILE A 46 -8.194 -22.843 1.525 1.00 0.44 H new ATOM 0 HG23 ILE A 46 -8.344 -24.444 2.287 1.00 0.44 H new ATOM 0 HD11 ILE A 46 -4.030 -25.359 3.301 1.00 0.82 H new ATOM 0 HD12 ILE A 46 -3.885 -24.134 2.017 1.00 0.82 H new ATOM 0 HD13 ILE A 46 -4.921 -23.823 3.431 1.00 0.82 H new ATOM 789 N ALA A 47 -9.417 -24.618 0.052 1.00 0.38 N ATOM 790 CA ALA A 47 -10.781 -25.211 0.128 1.00 0.45 C ATOM 791 C ALA A 47 -11.017 -26.083 -1.112 1.00 0.49 C ATOM 792 O ALA A 47 -11.465 -27.208 -1.010 1.00 0.54 O ATOM 793 CB ALA A 47 -11.740 -24.015 0.149 1.00 0.52 C ATOM 0 H ALA A 47 -9.389 -23.599 0.032 1.00 0.38 H new ATOM 0 HA ALA A 47 -10.923 -25.843 1.005 1.00 0.45 H new ATOM 0 HB1 ALA A 47 -12.768 -24.374 0.204 1.00 0.52 H new ATOM 0 HB2 ALA A 47 -11.526 -23.392 1.017 1.00 0.52 H new ATOM 0 HB3 ALA A 47 -11.609 -23.428 -0.760 1.00 0.52 H new ATOM 799 N ILE A 48 -10.686 -25.579 -2.282 1.00 0.50 N ATOM 800 CA ILE A 48 -10.866 -26.390 -3.525 1.00 0.58 C ATOM 801 C ILE A 48 -10.000 -27.652 -3.431 1.00 0.58 C ATOM 802 O ILE A 48 -10.456 -28.746 -3.698 1.00 0.66 O ATOM 803 CB ILE A 48 -10.395 -25.486 -4.676 1.00 0.62 C ATOM 804 CG1 ILE A 48 -11.454 -24.415 -4.955 1.00 0.68 C ATOM 805 CG2 ILE A 48 -10.186 -26.321 -5.942 1.00 0.72 C ATOM 806 CD1 ILE A 48 -10.832 -23.282 -5.777 1.00 0.73 C ATOM 0 H ILE A 48 -10.301 -24.645 -2.425 1.00 0.50 H new ATOM 0 HA ILE A 48 -11.897 -26.710 -3.675 1.00 0.58 H new ATOM 0 HB ILE A 48 -9.455 -25.012 -4.392 1.00 0.62 H new ATOM 0 HG12 ILE A 48 -12.294 -24.851 -5.495 1.00 0.68 H new ATOM 0 HG13 ILE A 48 -11.847 -24.024 -4.016 1.00 0.68 H new ATOM 0 HG21 ILE A 48 -9.852 -25.674 -6.753 1.00 0.72 H new ATOM 0 HG22 ILE A 48 -9.432 -27.085 -5.754 1.00 0.72 H new ATOM 0 HG23 ILE A 48 -11.125 -26.799 -6.222 1.00 0.72 H new ATOM 0 HD11 ILE A 48 -11.586 -22.520 -5.975 1.00 0.73 H new ATOM 0 HD12 ILE A 48 -10.006 -22.839 -5.220 1.00 0.73 H new ATOM 0 HD13 ILE A 48 -10.460 -23.679 -6.722 1.00 0.73 H new ATOM 818 N ILE A 49 -8.759 -27.507 -3.029 1.00 0.52 N ATOM 819 CA ILE A 49 -7.865 -28.701 -2.892 1.00 0.57 C ATOM 820 C ILE A 49 -8.473 -29.688 -1.894 1.00 0.58 C ATOM 821 O ILE A 49 -8.611 -30.861 -2.174 1.00 0.68 O ATOM 822 CB ILE A 49 -6.535 -28.156 -2.363 1.00 0.55 C ATOM 823 CG1 ILE A 49 -5.872 -27.256 -3.419 1.00 0.59 C ATOM 824 CG2 ILE A 49 -5.595 -29.318 -2.026 1.00 0.64 C ATOM 825 CD1 ILE A 49 -5.578 -28.062 -4.689 1.00 0.73 C ATOM 0 H ILE A 49 -8.327 -26.614 -2.790 1.00 0.52 H new ATOM 0 HA ILE A 49 -7.734 -29.230 -3.836 1.00 0.57 H new ATOM 0 HB ILE A 49 -6.730 -27.571 -1.464 1.00 0.55 H new ATOM 0 HG12 ILE A 49 -6.526 -26.417 -3.655 1.00 0.59 H new ATOM 0 HG13 ILE A 49 -4.947 -26.838 -3.022 1.00 0.59 H new ATOM 0 HG21 ILE A 49 -4.650 -28.925 -1.650 1.00 0.64 H new ATOM 0 HG22 ILE A 49 -6.054 -29.948 -1.265 1.00 0.64 H new ATOM 0 HG23 ILE A 49 -5.411 -29.909 -2.923 1.00 0.64 H new ATOM 0 HD11 ILE A 49 -5.109 -27.415 -5.430 1.00 0.73 H new ATOM 0 HD12 ILE A 49 -4.906 -28.886 -4.449 1.00 0.73 H new ATOM 0 HD13 ILE A 49 -6.510 -28.459 -5.092 1.00 0.73 H new