USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 281 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 6 HIS : no HD1:sc= -0.318 X(o=-0.32,f=-0.17) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0781 X(o=-0.078,f=0.0038) USER MOD Single : A 14 HIS : no HD1:sc= -0.0596 X(o=-0.06,f=-0.26) USER MOD Single : A 15 GLN : amide:sc= -0.315 K(o=-0.31,f=-4.6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 -0.628 -1.189 -6.064 1.00 0.35 N ATOM 24 CA GLU A 3 -0.142 -1.040 -7.430 1.00 71.13 C ATOM 25 C GLU A 3 -0.545 0.314 -8.007 1.00 12.02 C ATOM 26 O GLU A 3 -1.389 1.013 -7.446 1.00 53.54 O ATOM 27 CB GLU A 3 -0.686 -2.165 -8.314 1.00 23.14 C ATOM 28 CG GLU A 3 -2.203 -2.196 -8.395 1.00 43.44 C ATOM 29 CD GLU A 3 -2.717 -3.310 -9.286 1.00 24.44 C ATOM 30 OE1 GLU A 3 -1.904 -3.901 -10.026 1.00 64.44 O ATOM 31 OE2 GLU A 3 -3.933 -3.592 -9.241 1.00 4.33 O ATOM 0 HA GLU A 3 0.946 -1.097 -7.409 1.00 71.13 H new ATOM 0 HB2 GLU A 3 -0.279 -2.055 -9.319 1.00 23.14 H new ATOM 0 HB3 GLU A 3 -0.331 -3.121 -7.930 1.00 23.14 H new ATOM 0 HG2 GLU A 3 -2.614 -2.318 -7.393 1.00 43.44 H new ATOM 0 HG3 GLU A 3 -2.563 -1.239 -8.772 1.00 43.44 H new ATOM 38 N PHE A 4 0.065 0.678 -9.130 1.00 71.51 N ATOM 39 CA PHE A 4 -0.228 1.948 -9.783 1.00 14.24 C ATOM 40 C PHE A 4 -1.453 1.826 -10.685 1.00 11.54 C ATOM 41 O PHE A 4 -2.151 0.813 -10.668 1.00 33.42 O ATOM 42 CB PHE A 4 0.977 2.416 -10.601 1.00 21.22 C ATOM 43 CG PHE A 4 1.193 1.622 -11.858 1.00 13.33 C ATOM 44 CD1 PHE A 4 1.820 0.388 -11.814 1.00 73.52 C ATOM 45 CD2 PHE A 4 0.769 2.112 -13.083 1.00 31.42 C ATOM 46 CE1 PHE A 4 2.019 -0.345 -12.969 1.00 23.50 C ATOM 47 CE2 PHE A 4 0.965 1.383 -14.241 1.00 24.03 C ATOM 48 CZ PHE A 4 1.592 0.154 -14.184 1.00 25.41 C ATOM 0 H PHE A 4 0.766 0.111 -9.607 1.00 71.51 H new ATOM 0 HA PHE A 4 -0.441 2.685 -9.009 1.00 14.24 H new ATOM 0 HB2 PHE A 4 0.843 3.466 -10.862 1.00 21.22 H new ATOM 0 HB3 PHE A 4 1.872 2.353 -9.983 1.00 21.22 H new ATOM 0 HD1 PHE A 4 2.157 -0.006 -10.867 1.00 73.52 H new ATOM 0 HD2 PHE A 4 0.280 3.074 -13.133 1.00 31.42 H new ATOM 0 HE1 PHE A 4 2.508 -1.307 -12.921 1.00 23.50 H new ATOM 0 HE2 PHE A 4 0.628 1.774 -15.190 1.00 24.03 H new ATOM 0 HZ PHE A 4 1.748 -0.416 -15.088 1.00 25.41 H new ATOM 58 N ARG A 5 -1.707 2.867 -11.471 1.00 14.54 N ATOM 59 CA ARG A 5 -2.848 2.879 -12.378 1.00 73.23 C ATOM 60 C ARG A 5 -2.851 1.636 -13.263 1.00 72.24 C ATOM 61 O ARG A 5 -2.030 1.505 -14.171 1.00 44.33 O ATOM 62 CB ARG A 5 -2.823 4.137 -13.248 1.00 2.11 C ATOM 63 CG ARG A 5 -3.199 5.404 -12.497 1.00 45.11 C ATOM 64 CD ARG A 5 -3.223 6.612 -13.420 1.00 43.32 C ATOM 65 NE ARG A 5 -2.471 7.737 -12.870 1.00 30.12 N ATOM 66 CZ ARG A 5 -2.909 8.495 -11.871 1.00 20.02 C ATOM 67 NH1 ARG A 5 -4.088 8.250 -11.316 1.00 22.24 N ATOM 68 NH2 ARG A 5 -2.167 9.501 -11.425 1.00 20.42 N ATOM 0 H ARG A 5 -1.138 3.713 -11.498 1.00 14.54 H new ATOM 0 HA ARG A 5 -3.758 2.880 -11.777 1.00 73.23 H new ATOM 0 HB2 ARG A 5 -1.825 4.257 -13.670 1.00 2.11 H new ATOM 0 HB3 ARG A 5 -3.509 4.004 -14.085 1.00 2.11 H new ATOM 0 HG2 ARG A 5 -4.178 5.278 -12.036 1.00 45.11 H new ATOM 0 HG3 ARG A 5 -2.486 5.575 -11.690 1.00 45.11 H new ATOM 0 HD2 ARG A 5 -2.806 6.336 -14.389 1.00 43.32 H new ATOM 0 HD3 ARG A 5 -4.255 6.916 -13.592 1.00 43.32 H new ATOM 0 HE ARG A 5 -1.560 7.952 -13.275 1.00 30.12 H new ATOM 0 HH11 ARG A 5 -4.661 7.478 -11.656 1.00 22.24 H new ATOM 0 HH12 ARG A 5 -4.422 8.834 -10.549 1.00 22.24 H new ATOM 0 HH21 ARG A 5 -1.260 9.693 -11.849 1.00 20.42 H new ATOM 0 HH22 ARG A 5 -2.504 10.082 -10.658 1.00 20.42 H new ATOM 82 N HIS A 6 -3.780 0.725 -12.992 1.00 73.41 N ATOM 83 CA HIS A 6 -3.890 -0.508 -13.764 1.00 33.32 C ATOM 84 C HIS A 6 -4.448 -0.230 -15.156 1.00 51.33 C ATOM 85 O HIS A 6 -4.175 -0.967 -16.104 1.00 13.03 O ATOM 86 CB HIS A 6 -4.784 -1.513 -13.035 1.00 43.33 C ATOM 87 CG HIS A 6 -6.234 -1.138 -13.041 1.00 20.52 C ATOM 88 ND1 HIS A 6 -6.848 -0.491 -11.989 1.00 72.45 N ATOM 89 CD2 HIS A 6 -7.192 -1.323 -13.979 1.00 12.51 C ATOM 90 CE1 HIS A 6 -8.122 -0.295 -12.280 1.00 21.22 C ATOM 91 NE2 HIS A 6 -8.356 -0.790 -13.482 1.00 13.11 N ATOM 0 H HIS A 6 -4.467 0.817 -12.244 1.00 73.41 H new ATOM 0 HA HIS A 6 -2.891 -0.931 -13.870 1.00 33.32 H new ATOM 0 HB2 HIS A 6 -4.668 -2.493 -13.498 1.00 43.33 H new ATOM 0 HB3 HIS A 6 -4.445 -1.607 -12.003 1.00 43.33 H new ATOM 0 HD2 HIS A 6 -7.065 -1.801 -14.939 1.00 12.51 H new ATOM 0 HE1 HIS A 6 -8.848 0.188 -11.643 1.00 21.22 H new ATOM 0 HE2 HIS A 6 -9.255 -0.778 -13.963 1.00 13.11 H new ATOM 99 N ASP A 7 -5.230 0.838 -15.272 1.00 74.32 N ATOM 100 CA ASP A 7 -5.826 1.214 -16.549 1.00 35.22 C ATOM 101 C ASP A 7 -4.750 1.609 -17.556 1.00 35.34 C ATOM 102 O ASP A 7 -3.562 1.620 -17.236 1.00 42.12 O ATOM 103 CB ASP A 7 -6.811 2.369 -16.356 1.00 65.30 C ATOM 104 CG ASP A 7 -7.953 2.007 -15.428 1.00 74.40 C ATOM 105 OD1 ASP A 7 -8.730 1.091 -15.772 1.00 31.21 O ATOM 106 OD2 ASP A 7 -8.071 2.638 -14.357 1.00 43.45 O ATOM 0 H ASP A 7 -5.466 1.458 -14.497 1.00 74.32 H new ATOM 0 HA ASP A 7 -6.363 0.350 -16.940 1.00 35.22 H new ATOM 0 HB2 ASP A 7 -6.280 3.232 -15.954 1.00 65.30 H new ATOM 0 HB3 ASP A 7 -7.214 2.665 -17.325 1.00 65.30 H new ATOM 111 N SER A 8 -5.176 1.931 -18.773 1.00 21.11 N ATOM 112 CA SER A 8 -4.249 2.322 -19.828 1.00 65.42 C ATOM 113 C SER A 8 -3.967 3.820 -19.777 1.00 12.21 C ATOM 114 O SER A 8 -2.814 4.246 -19.741 1.00 25.10 O ATOM 115 CB SER A 8 -4.814 1.944 -21.199 1.00 21.02 C ATOM 116 OG SER A 8 -4.484 0.608 -21.536 1.00 32.41 O ATOM 0 H SER A 8 -6.157 1.929 -19.053 1.00 21.11 H new ATOM 0 HA SER A 8 -3.312 1.788 -19.669 1.00 65.42 H new ATOM 0 HB2 SER A 8 -5.897 2.064 -21.195 1.00 21.02 H new ATOM 0 HB3 SER A 8 -4.421 2.621 -21.957 1.00 21.02 H new ATOM 0 HG SER A 8 -4.858 0.391 -22.415 1.00 32.41 H new ATOM 122 N GLY A 9 -5.032 4.616 -19.774 1.00 13.32 N ATOM 123 CA GLY A 9 -4.880 6.059 -19.727 1.00 32.30 C ATOM 124 C GLY A 9 -5.258 6.724 -21.035 1.00 55.42 C ATOM 125 O GLY A 9 -6.192 7.526 -21.085 1.00 22.12 O ATOM 0 H GLY A 9 -5.997 4.288 -19.803 1.00 13.32 H new ATOM 0 HA2 GLY A 9 -5.501 6.461 -18.926 1.00 32.30 H new ATOM 0 HA3 GLY A 9 -3.846 6.305 -19.483 1.00 32.30 H new ATOM 129 N TYR A 10 -4.532 6.394 -22.097 1.00 21.11 N ATOM 130 CA TYR A 10 -4.794 6.969 -23.411 1.00 64.42 C ATOM 131 C TYR A 10 -4.433 5.983 -24.518 1.00 45.14 C ATOM 132 O TYR A 10 -3.834 4.939 -24.263 1.00 72.31 O ATOM 133 CB TYR A 10 -4.003 8.266 -23.590 1.00 55.02 C ATOM 134 CG TYR A 10 -4.646 9.239 -24.553 1.00 34.41 C ATOM 135 CD1 TYR A 10 -5.922 9.737 -24.319 1.00 11.34 C ATOM 136 CD2 TYR A 10 -3.979 9.658 -25.697 1.00 10.21 C ATOM 137 CE1 TYR A 10 -6.514 10.626 -25.196 1.00 21.43 C ATOM 138 CE2 TYR A 10 -4.562 10.547 -26.579 1.00 14.24 C ATOM 139 CZ TYR A 10 -5.830 11.028 -26.324 1.00 21.11 C ATOM 140 OH TYR A 10 -6.415 11.913 -27.201 1.00 31.45 O ATOM 0 H TYR A 10 -3.757 5.731 -22.074 1.00 21.11 H new ATOM 0 HA TYR A 10 -5.859 7.189 -23.478 1.00 64.42 H new ATOM 0 HB2 TYR A 10 -3.890 8.749 -22.620 1.00 55.02 H new ATOM 0 HB3 TYR A 10 -3.001 8.025 -23.945 1.00 55.02 H new ATOM 0 HD1 TYR A 10 -6.460 9.424 -23.437 1.00 11.34 H new ATOM 0 HD2 TYR A 10 -2.987 9.282 -25.901 1.00 10.21 H new ATOM 0 HE1 TYR A 10 -7.506 11.004 -24.999 1.00 21.43 H new ATOM 0 HE2 TYR A 10 -4.029 10.864 -27.463 1.00 14.24 H new ATOM 0 HH TYR A 10 -5.800 12.094 -27.942 1.00 31.45 H new ATOM 150 N GLU A 11 -4.801 6.325 -25.749 1.00 62.02 N ATOM 151 CA GLU A 11 -4.516 5.471 -26.896 1.00 70.41 C ATOM 152 C GLU A 11 -3.068 5.633 -27.349 1.00 61.21 C ATOM 153 O GLU A 11 -2.515 4.762 -28.021 1.00 44.31 O ATOM 154 CB GLU A 11 -5.463 5.799 -28.052 1.00 73.51 C ATOM 155 CG GLU A 11 -5.407 7.252 -28.492 1.00 23.11 C ATOM 156 CD GLU A 11 -6.776 7.816 -28.819 1.00 44.02 C ATOM 157 OE1 GLU A 11 -7.745 7.464 -28.116 1.00 35.25 O ATOM 158 OE2 GLU A 11 -6.877 8.609 -29.778 1.00 73.14 O ATOM 0 H GLU A 11 -5.297 7.187 -25.977 1.00 62.02 H new ATOM 0 HA GLU A 11 -4.670 4.436 -26.592 1.00 70.41 H new ATOM 0 HB2 GLU A 11 -5.220 5.161 -28.902 1.00 73.51 H new ATOM 0 HB3 GLU A 11 -6.483 5.558 -27.754 1.00 73.51 H new ATOM 0 HG2 GLU A 11 -4.951 7.849 -27.702 1.00 23.11 H new ATOM 0 HG3 GLU A 11 -4.764 7.338 -29.368 1.00 23.11 H new ATOM 165 N VAL A 12 -2.459 6.754 -26.976 1.00 54.44 N ATOM 166 CA VAL A 12 -1.076 7.032 -27.343 1.00 62.21 C ATOM 167 C VAL A 12 -0.167 5.861 -26.985 1.00 51.20 C ATOM 168 O VAL A 12 0.014 5.539 -25.810 1.00 63.35 O ATOM 169 CB VAL A 12 -0.555 8.303 -26.647 1.00 41.33 C ATOM 170 CG1 VAL A 12 -0.745 8.204 -25.141 1.00 50.24 C ATOM 171 CG2 VAL A 12 0.907 8.539 -26.994 1.00 65.20 C ATOM 0 H VAL A 12 -2.902 7.485 -26.419 1.00 54.44 H new ATOM 0 HA VAL A 12 -1.059 7.185 -28.422 1.00 62.21 H new ATOM 0 HB VAL A 12 -1.132 9.155 -27.006 1.00 41.33 H new ATOM 0 HG11 VAL A 12 -0.371 9.111 -24.667 1.00 50.24 H new ATOM 0 HG12 VAL A 12 -1.805 8.087 -24.915 1.00 50.24 H new ATOM 0 HG13 VAL A 12 -0.196 7.343 -24.761 1.00 50.24 H new ATOM 0 HG21 VAL A 12 1.259 9.441 -26.494 1.00 65.20 H new ATOM 0 HG22 VAL A 12 1.501 7.687 -26.665 1.00 65.20 H new ATOM 0 HG23 VAL A 12 1.010 8.659 -28.072 1.00 65.20 H new ATOM 181 N HIS A 13 0.403 5.228 -28.005 1.00 71.14 N ATOM 182 CA HIS A 13 1.295 4.092 -27.798 1.00 52.54 C ATOM 183 C HIS A 13 2.585 4.533 -27.114 1.00 45.24 C ATOM 184 O HIS A 13 3.279 3.726 -26.495 1.00 33.33 O ATOM 185 CB HIS A 13 1.615 3.419 -29.133 1.00 24.10 C ATOM 186 CG HIS A 13 0.646 2.341 -29.508 1.00 32.20 C ATOM 187 ND1 HIS A 13 1.038 1.111 -29.994 1.00 41.51 N ATOM 188 CD2 HIS A 13 -0.707 2.312 -29.464 1.00 42.22 C ATOM 189 CE1 HIS A 13 -0.031 0.374 -30.235 1.00 12.02 C ATOM 190 NE2 HIS A 13 -1.103 1.079 -29.921 1.00 50.31 N ATOM 0 H HIS A 13 0.263 5.482 -28.983 1.00 71.14 H new ATOM 0 HA HIS A 13 0.788 3.376 -27.151 1.00 52.54 H new ATOM 0 HB2 HIS A 13 1.626 4.175 -29.918 1.00 24.10 H new ATOM 0 HB3 HIS A 13 2.618 2.994 -29.085 1.00 24.10 H new ATOM 0 HD2 HIS A 13 -1.354 3.110 -29.131 1.00 42.22 H new ATOM 0 HE1 HIS A 13 -0.029 -0.634 -30.623 1.00 12.02 H new ATOM 0 HE2 HIS A 13 -2.068 0.760 -30.004 1.00 50.31 H new ATOM 198 N HIS A 14 2.903 5.819 -27.232 1.00 33.32 N ATOM 199 CA HIS A 14 4.111 6.367 -26.625 1.00 34.42 C ATOM 200 C HIS A 14 4.111 6.140 -25.116 1.00 22.20 C ATOM 201 O HIS A 14 5.165 6.143 -24.480 1.00 34.32 O ATOM 202 CB HIS A 14 4.226 7.861 -26.928 1.00 23.33 C ATOM 203 CG HIS A 14 5.610 8.403 -26.746 1.00 4.34 C ATOM 204 ND1 HIS A 14 6.744 7.715 -27.122 1.00 23.44 N ATOM 205 CD2 HIS A 14 6.040 9.577 -26.225 1.00 71.33 C ATOM 206 CE1 HIS A 14 7.811 8.440 -26.839 1.00 5.12 C ATOM 207 NE2 HIS A 14 7.411 9.575 -26.294 1.00 44.15 N ATOM 0 H HIS A 14 2.341 6.500 -27.742 1.00 33.32 H new ATOM 0 HA HIS A 14 4.970 5.850 -27.052 1.00 34.42 H new ATOM 0 HB2 HIS A 14 3.906 8.041 -27.954 1.00 23.33 H new ATOM 0 HB3 HIS A 14 3.542 8.409 -26.280 1.00 23.33 H new ATOM 0 HD2 HIS A 14 5.420 10.367 -25.829 1.00 71.33 H new ATOM 0 HE1 HIS A 14 8.836 8.154 -27.022 1.00 5.12 H new ATOM 0 HE2 HIS A 14 8.022 10.328 -25.976 1.00 44.15 H new ATOM 215 N GLN A 15 2.924 5.945 -24.551 1.00 60.32 N ATOM 216 CA GLN A 15 2.789 5.718 -23.117 1.00 52.12 C ATOM 217 C GLN A 15 3.223 4.304 -22.746 1.00 43.11 C ATOM 218 O GLN A 15 3.295 3.954 -21.568 1.00 1.01 O ATOM 219 CB GLN A 15 1.343 5.952 -22.677 1.00 12.24 C ATOM 220 CG GLN A 15 0.459 4.723 -22.812 1.00 71.10 C ATOM 221 CD GLN A 15 -1.019 5.057 -22.755 1.00 44.34 C ATOM 222 OE1 GLN A 15 -1.408 6.220 -22.864 1.00 12.44 O ATOM 223 NE2 GLN A 15 -1.851 4.037 -22.585 1.00 62.43 N ATOM 0 H GLN A 15 2.042 5.940 -25.064 1.00 60.32 H new ATOM 0 HA GLN A 15 3.438 6.425 -22.600 1.00 52.12 H new ATOM 0 HB2 GLN A 15 1.337 6.281 -21.638 1.00 12.24 H new ATOM 0 HB3 GLN A 15 0.918 6.762 -23.270 1.00 12.24 H new ATOM 0 HG2 GLN A 15 0.679 4.224 -23.756 1.00 71.10 H new ATOM 0 HG3 GLN A 15 0.699 4.018 -22.016 1.00 71.10 H new ATOM 0 HE21 GLN A 15 -1.485 3.089 -22.499 1.00 62.43 H new ATOM 0 HE22 GLN A 15 -2.857 4.201 -22.540 1.00 62.43 H new ATOM 232 N LYS A 16 3.512 3.494 -23.759 1.00 41.21 N ATOM 233 CA LYS A 16 3.941 2.118 -23.541 1.00 34.23 C ATOM 234 C LYS A 16 5.102 2.060 -22.553 1.00 72.44 C ATOM 235 O LYS A 16 5.315 1.044 -21.889 1.00 42.33 O ATOM 236 CB LYS A 16 4.352 1.473 -24.867 1.00 12.54 C ATOM 237 CG LYS A 16 4.608 -0.020 -24.763 1.00 63.03 C ATOM 238 CD LYS A 16 6.056 -0.314 -24.407 1.00 50.22 C ATOM 239 CE LYS A 16 6.162 -1.435 -23.385 1.00 60.43 C ATOM 240 NZ LYS A 16 6.186 -2.776 -24.033 1.00 50.15 N ATOM 0 H LYS A 16 3.457 3.767 -24.740 1.00 41.21 H new ATOM 0 HA LYS A 16 3.101 1.565 -23.121 1.00 34.23 H new ATOM 0 HB2 LYS A 16 3.569 1.648 -25.605 1.00 12.54 H new ATOM 0 HB3 LYS A 16 5.253 1.963 -25.236 1.00 12.54 H new ATOM 0 HG2 LYS A 16 3.952 -0.451 -24.007 1.00 63.03 H new ATOM 0 HG3 LYS A 16 4.361 -0.499 -25.710 1.00 63.03 H new ATOM 0 HD2 LYS A 16 6.605 -0.588 -25.308 1.00 50.22 H new ATOM 0 HD3 LYS A 16 6.524 0.587 -24.010 1.00 50.22 H new ATOM 0 HE2 LYS A 16 7.067 -1.302 -22.792 1.00 60.43 H new ATOM 0 HE3 LYS A 16 5.319 -1.379 -22.696 1.00 60.43 H new ATOM 0 HZ1 LYS A 16 6.259 -3.513 -23.303 1.00 50.15 H new ATOM 0 HZ2 LYS A 16 5.311 -2.914 -24.578 1.00 50.15 H new ATOM 0 HZ3 LYS A 16 7.005 -2.839 -24.671 1.00 50.15 H new ATOM 254 N LEU A 17 5.849 3.154 -22.460 1.00 54.35 N ATOM 255 CA LEU A 17 6.988 3.228 -21.552 1.00 51.43 C ATOM 256 C LEU A 17 6.559 2.944 -20.116 1.00 41.14 C ATOM 257 O LEU A 17 7.380 2.586 -19.271 1.00 51.54 O ATOM 258 CB LEU A 17 7.644 4.608 -21.637 1.00 70.42 C ATOM 259 CG LEU A 17 8.437 5.051 -20.407 1.00 71.51 C ATOM 260 CD1 LEU A 17 9.592 5.952 -20.813 1.00 3.30 C ATOM 261 CD2 LEU A 17 7.528 5.760 -19.414 1.00 22.55 C ATOM 0 H LEU A 17 5.687 4.002 -23.002 1.00 54.35 H new ATOM 0 HA LEU A 17 7.711 2.469 -21.852 1.00 51.43 H new ATOM 0 HB2 LEU A 17 8.312 4.618 -22.498 1.00 70.42 H new ATOM 0 HB3 LEU A 17 6.866 5.347 -21.828 1.00 70.42 H new ATOM 0 HG LEU A 17 8.848 4.164 -19.924 1.00 71.51 H new ATOM 0 HD11 LEU A 17 10.145 6.257 -19.925 1.00 3.30 H new ATOM 0 HD12 LEU A 17 10.257 5.410 -21.486 1.00 3.30 H new ATOM 0 HD13 LEU A 17 9.204 6.835 -21.320 1.00 3.30 H new ATOM 0 HD21 LEU A 17 8.109 6.068 -18.545 1.00 22.55 H new ATOM 0 HD22 LEU A 17 7.088 6.638 -19.886 1.00 22.55 H new ATOM 0 HD23 LEU A 17 6.735 5.082 -19.098 1.00 22.55 H new ATOM 273 N VAL A 18 5.267 3.104 -19.847 1.00 61.55 N ATOM 274 CA VAL A 18 4.728 2.861 -18.515 1.00 20.23 C ATOM 275 C VAL A 18 5.060 1.452 -18.036 1.00 3.24 C ATOM 276 O VAL A 18 5.039 1.171 -16.837 1.00 44.30 O ATOM 277 CB VAL A 18 3.200 3.055 -18.483 1.00 64.13 C ATOM 278 CG1 VAL A 18 2.522 2.114 -19.468 1.00 1.43 C ATOM 279 CG2 VAL A 18 2.666 2.842 -17.075 1.00 54.31 C ATOM 0 H VAL A 18 4.574 3.401 -20.534 1.00 61.55 H new ATOM 0 HA VAL A 18 5.193 3.587 -17.849 1.00 20.23 H new ATOM 0 HB VAL A 18 2.974 4.079 -18.781 1.00 64.13 H new ATOM 0 HG11 VAL A 18 1.443 2.265 -19.432 1.00 1.43 H new ATOM 0 HG12 VAL A 18 2.884 2.320 -20.475 1.00 1.43 H new ATOM 0 HG13 VAL A 18 2.753 1.082 -19.203 1.00 1.43 H new ATOM 0 HG21 VAL A 18 1.585 2.983 -17.071 1.00 54.31 H new ATOM 0 HG22 VAL A 18 2.901 1.830 -16.746 1.00 54.31 H new ATOM 0 HG23 VAL A 18 3.128 3.560 -16.398 1.00 54.31 H new ATOM 289 N PHE A 19 5.368 0.569 -18.980 1.00 15.11 N ATOM 290 CA PHE A 19 5.704 -0.812 -18.655 1.00 3.03 C ATOM 291 C PHE A 19 6.758 -0.870 -17.553 1.00 3.32 C ATOM 292 O PHE A 19 6.798 -1.815 -16.765 1.00 62.22 O ATOM 293 CB PHE A 19 6.211 -1.542 -19.900 1.00 24.41 C ATOM 294 CG PHE A 19 7.660 -1.283 -20.199 1.00 3.23 C ATOM 295 CD1 PHE A 19 8.069 -0.059 -20.704 1.00 12.14 C ATOM 296 CD2 PHE A 19 8.614 -2.263 -19.975 1.00 52.01 C ATOM 297 CE1 PHE A 19 9.401 0.183 -20.979 1.00 44.43 C ATOM 298 CE2 PHE A 19 9.948 -2.026 -20.248 1.00 73.35 C ATOM 299 CZ PHE A 19 10.342 -0.802 -20.752 1.00 71.13 C ATOM 0 H PHE A 19 5.392 0.785 -19.977 1.00 15.11 H new ATOM 0 HA PHE A 19 4.801 -1.305 -18.296 1.00 3.03 H new ATOM 0 HB2 PHE A 19 6.061 -2.614 -19.769 1.00 24.41 H new ATOM 0 HB3 PHE A 19 5.611 -1.239 -20.758 1.00 24.41 H new ATOM 0 HD1 PHE A 19 7.338 0.715 -20.885 1.00 12.14 H new ATOM 0 HD2 PHE A 19 8.312 -3.223 -19.583 1.00 52.01 H new ATOM 0 HE1 PHE A 19 9.706 1.142 -21.371 1.00 44.43 H new ATOM 0 HE2 PHE A 19 10.682 -2.797 -20.067 1.00 73.35 H new ATOM 0 HZ PHE A 19 11.384 -0.616 -20.968 1.00 71.13 H new ATOM 309 N PHE A 20 7.611 0.148 -17.504 1.00 41.32 N ATOM 310 CA PHE A 20 8.667 0.214 -16.501 1.00 21.24 C ATOM 311 C PHE A 20 8.099 0.008 -15.099 1.00 62.54 C ATOM 312 O PHE A 20 8.781 -0.503 -14.211 1.00 35.21 O ATOM 313 CB PHE A 20 9.390 1.560 -16.577 1.00 52.30 C ATOM 314 CG PHE A 20 8.715 2.648 -15.792 1.00 54.53 C ATOM 315 CD1 PHE A 20 7.463 3.113 -16.162 1.00 73.13 C ATOM 316 CD2 PHE A 20 9.332 3.207 -14.685 1.00 0.31 C ATOM 317 CE1 PHE A 20 6.838 4.114 -15.442 1.00 64.01 C ATOM 318 CE2 PHE A 20 8.712 4.208 -13.961 1.00 4.23 C ATOM 319 CZ PHE A 20 7.465 4.663 -14.340 1.00 73.04 C ATOM 0 H PHE A 20 7.591 0.939 -18.148 1.00 41.32 H new ATOM 0 HA PHE A 20 9.379 -0.585 -16.707 1.00 21.24 H new ATOM 0 HB2 PHE A 20 10.409 1.437 -16.210 1.00 52.30 H new ATOM 0 HB3 PHE A 20 9.461 1.867 -17.621 1.00 52.30 H new ATOM 0 HD1 PHE A 20 6.969 2.688 -17.024 1.00 73.13 H new ATOM 0 HD2 PHE A 20 10.308 2.857 -14.384 1.00 0.31 H new ATOM 0 HE1 PHE A 20 5.862 4.466 -15.740 1.00 64.01 H new ATOM 0 HE2 PHE A 20 9.203 4.634 -13.099 1.00 4.23 H new ATOM 0 HZ PHE A 20 6.981 5.447 -13.776 1.00 73.04 H new ATOM 329 N ALA A 21 6.847 0.409 -14.910 1.00 54.20 N ATOM 330 CA ALA A 21 6.186 0.268 -13.619 1.00 31.45 C ATOM 331 C ALA A 21 5.412 -1.044 -13.539 1.00 0.14 C ATOM 332 O ALA A 21 5.188 -1.577 -12.453 1.00 12.15 O ATOM 333 CB ALA A 21 5.257 1.447 -13.369 1.00 23.33 C ATOM 0 H ALA A 21 6.269 0.834 -15.635 1.00 54.20 H new ATOM 0 HA ALA A 21 6.954 0.255 -12.845 1.00 31.45 H new ATOM 0 HB1 ALA A 21 4.770 1.328 -12.401 1.00 23.33 H new ATOM 0 HB2 ALA A 21 5.834 2.372 -13.374 1.00 23.33 H new ATOM 0 HB3 ALA A 21 4.501 1.487 -14.153 1.00 23.33 H new ATOM 339 N GLU A 22 5.006 -1.558 -14.696 1.00 1.34 N ATOM 340 CA GLU A 22 4.256 -2.807 -14.755 1.00 13.44 C ATOM 341 C GLU A 22 5.180 -4.006 -14.570 1.00 24.33 C ATOM 342 O GLU A 22 4.754 -5.069 -14.117 1.00 54.41 O ATOM 343 CB GLU A 22 3.516 -2.920 -16.089 1.00 74.10 C ATOM 344 CG GLU A 22 2.400 -3.952 -16.081 1.00 3.14 C ATOM 345 CD GLU A 22 2.858 -5.309 -16.578 1.00 33.41 C ATOM 346 OE1 GLU A 22 3.520 -5.361 -17.636 1.00 14.22 O ATOM 347 OE2 GLU A 22 2.554 -6.320 -15.910 1.00 51.21 O ATOM 0 H GLU A 22 5.184 -1.129 -15.604 1.00 1.34 H new ATOM 0 HA GLU A 22 3.529 -2.803 -13.943 1.00 13.44 H new ATOM 0 HB2 GLU A 22 3.098 -1.947 -16.346 1.00 74.10 H new ATOM 0 HB3 GLU A 22 4.231 -3.176 -16.871 1.00 74.10 H new ATOM 0 HG2 GLU A 22 2.010 -4.053 -15.068 1.00 3.14 H new ATOM 0 HG3 GLU A 22 1.579 -3.599 -16.705 1.00 3.14 H new ATOM 354 N ASP A 23 6.448 -3.828 -14.924 1.00 24.32 N ATOM 355 CA ASP A 23 7.435 -4.895 -14.797 1.00 34.00 C ATOM 356 C ASP A 23 8.305 -4.686 -13.562 1.00 23.11 C ATOM 357 O ASP A 23 9.502 -4.976 -13.576 1.00 74.34 O ATOM 358 CB ASP A 23 8.311 -4.960 -16.049 1.00 32.11 C ATOM 359 CG ASP A 23 7.628 -5.677 -17.197 1.00 54.41 C ATOM 360 OD1 ASP A 23 6.401 -5.894 -17.114 1.00 71.03 O ATOM 361 OD2 ASP A 23 8.320 -6.021 -18.178 1.00 51.42 O ATOM 0 H ASP A 23 6.817 -2.955 -15.301 1.00 24.32 H new ATOM 0 HA ASP A 23 6.901 -5.839 -14.687 1.00 34.00 H new ATOM 0 HB2 ASP A 23 8.571 -3.948 -16.360 1.00 32.11 H new ATOM 0 HB3 ASP A 23 9.244 -5.470 -15.810 1.00 32.11 H new ATOM 366 N VAL A 24 7.697 -4.180 -12.494 1.00 10.31 N ATOM 367 CA VAL A 24 8.416 -3.932 -11.250 1.00 43.42 C ATOM 368 C VAL A 24 8.610 -5.221 -10.461 1.00 24.40 C ATOM 369 O VAL A 24 9.563 -5.355 -9.693 1.00 54.45 O ATOM 370 CB VAL A 24 7.676 -2.909 -10.368 1.00 32.22 C ATOM 371 CG1 VAL A 24 7.703 -1.531 -11.010 1.00 1.41 C ATOM 372 CG2 VAL A 24 6.245 -3.361 -10.116 1.00 41.10 C ATOM 0 H VAL A 24 6.708 -3.934 -12.465 1.00 10.31 H new ATOM 0 HA VAL A 24 9.390 -3.527 -11.523 1.00 43.42 H new ATOM 0 HB VAL A 24 8.188 -2.845 -9.408 1.00 32.22 H new ATOM 0 HG11 VAL A 24 7.175 -0.822 -10.372 1.00 1.41 H new ATOM 0 HG12 VAL A 24 8.737 -1.208 -11.134 1.00 1.41 H new ATOM 0 HG13 VAL A 24 7.217 -1.574 -11.985 1.00 1.41 H new ATOM 0 HG21 VAL A 24 5.736 -2.627 -9.491 1.00 41.10 H new ATOM 0 HG22 VAL A 24 5.720 -3.454 -11.067 1.00 41.10 H new ATOM 0 HG23 VAL A 24 6.252 -4.326 -9.609 1.00 41.10 H new ATOM 382 N GLY A 25 7.700 -6.171 -10.656 1.00 1.12 N ATOM 383 CA GLY A 25 7.789 -7.439 -9.955 1.00 41.24 C ATOM 384 C GLY A 25 7.598 -8.626 -10.879 1.00 3.33 C ATOM 385 O GLY A 25 6.486 -8.896 -11.332 1.00 42.31 O ATOM 0 H GLY A 25 6.903 -6.085 -11.287 1.00 1.12 H new ATOM 0 HA2 GLY A 25 8.761 -7.514 -9.468 1.00 41.24 H new ATOM 0 HA3 GLY A 25 7.035 -7.470 -9.168 1.00 41.24 H new ATOM 389 N SER A 26 8.686 -9.336 -11.160 1.00 3.15 N ATOM 390 CA SER A 26 8.635 -10.497 -12.040 1.00 32.54 C ATOM 391 C SER A 26 8.372 -11.772 -11.243 1.00 2.44 C ATOM 392 O SER A 26 8.590 -11.816 -10.033 1.00 1.23 O ATOM 393 CB SER A 26 9.944 -10.631 -12.820 1.00 30.12 C ATOM 394 OG SER A 26 10.196 -9.473 -13.596 1.00 55.51 O ATOM 0 H SER A 26 9.614 -9.127 -10.791 1.00 3.15 H new ATOM 0 HA SER A 26 7.815 -10.353 -12.743 1.00 32.54 H new ATOM 0 HB2 SER A 26 10.769 -10.795 -12.127 1.00 30.12 H new ATOM 0 HB3 SER A 26 9.896 -11.505 -13.470 1.00 30.12 H new ATOM 0 HG SER A 26 11.039 -9.583 -14.084 1.00 55.51 H new ATOM 400 N ASN A 27 7.902 -12.807 -11.931 1.00 42.45 N ATOM 401 CA ASN A 27 7.609 -14.083 -11.289 1.00 12.51 C ATOM 402 C ASN A 27 8.893 -14.850 -10.992 1.00 23.22 C ATOM 403 O ASN A 27 9.994 -14.374 -11.272 1.00 14.22 O ATOM 404 CB ASN A 27 6.691 -14.926 -12.177 1.00 45.51 C ATOM 405 CG ASN A 27 5.326 -14.293 -12.363 1.00 34.14 C ATOM 406 OD1 ASN A 27 4.488 -14.323 -11.461 1.00 72.11 O ATOM 407 ND2 ASN A 27 5.095 -13.717 -13.537 1.00 3.45 N ATOM 0 H ASN A 27 7.716 -12.787 -12.934 1.00 42.45 H new ATOM 0 HA ASN A 27 7.103 -13.879 -10.346 1.00 12.51 H new ATOM 0 HB2 ASN A 27 7.160 -15.065 -13.151 1.00 45.51 H new ATOM 0 HB3 ASN A 27 6.572 -15.916 -11.736 1.00 45.51 H new ATOM 0 HD21 ASN A 27 4.194 -13.276 -13.720 1.00 3.45 H new ATOM 0 HD22 ASN A 27 5.819 -13.716 -14.256 1.00 3.45 H new ATOM 414 N LYS A 28 8.746 -16.042 -10.423 1.00 52.11 N ATOM 415 CA LYS A 28 9.893 -16.878 -10.089 1.00 74.10 C ATOM 416 C LYS A 28 10.174 -17.885 -11.200 1.00 33.02 C ATOM 417 O LYS A 28 11.319 -18.274 -11.423 1.00 44.20 O ATOM 418 CB LYS A 28 9.647 -17.614 -8.770 1.00 15.53 C ATOM 419 CG LYS A 28 10.065 -16.820 -7.544 1.00 33.11 C ATOM 420 CD LYS A 28 8.966 -15.873 -7.091 1.00 60.12 C ATOM 421 CE LYS A 28 9.471 -14.893 -6.043 1.00 65.42 C ATOM 422 NZ LYS A 28 9.517 -15.507 -4.687 1.00 5.20 N ATOM 0 H LYS A 28 7.843 -16.451 -10.183 1.00 52.11 H new ATOM 0 HA LYS A 28 10.763 -16.231 -9.980 1.00 74.10 H new ATOM 0 HB2 LYS A 28 8.587 -17.857 -8.691 1.00 15.53 H new ATOM 0 HB3 LYS A 28 10.191 -18.559 -8.784 1.00 15.53 H new ATOM 0 HG2 LYS A 28 10.313 -17.505 -6.733 1.00 33.11 H new ATOM 0 HG3 LYS A 28 10.967 -16.251 -7.768 1.00 33.11 H new ATOM 0 HD2 LYS A 28 8.582 -15.323 -7.950 1.00 60.12 H new ATOM 0 HD3 LYS A 28 8.135 -16.448 -6.683 1.00 60.12 H new ATOM 0 HE2 LYS A 28 10.467 -14.547 -6.319 1.00 65.42 H new ATOM 0 HE3 LYS A 28 8.823 -14.017 -6.023 1.00 65.42 H new ATOM 0 HZ1 LYS A 28 9.866 -14.808 -4.001 1.00 5.20 H new ATOM 0 HZ2 LYS A 28 8.562 -15.814 -4.413 1.00 5.20 H new ATOM 0 HZ3 LYS A 28 10.155 -16.328 -4.699 1.00 5.20 H new ATOM 436 N GLY A 29 9.120 -18.303 -11.895 1.00 11.33 N ATOM 437 CA GLY A 29 9.275 -19.260 -12.975 1.00 3.43 C ATOM 438 C GLY A 29 8.540 -18.839 -14.232 1.00 32.52 C ATOM 439 O GLY A 29 9.160 -18.554 -15.256 1.00 0.04 O ATOM 0 H GLY A 29 8.162 -17.996 -11.729 1.00 11.33 H new ATOM 0 HA2 GLY A 29 10.335 -19.380 -13.200 1.00 3.43 H new ATOM 0 HA3 GLY A 29 8.906 -20.233 -12.650 1.00 3.43 H new ATOM 443 N ALA A 30 7.214 -18.803 -14.155 1.00 75.23 N ATOM 444 CA ALA A 30 6.393 -18.415 -15.296 1.00 10.23 C ATOM 445 C ALA A 30 6.563 -19.394 -16.453 1.00 13.52 C ATOM 446 O ALA A 30 6.441 -19.017 -17.619 1.00 25.21 O ATOM 447 CB ALA A 30 6.743 -17.003 -15.741 1.00 14.51 C ATOM 0 H ALA A 30 6.685 -19.038 -13.315 1.00 75.23 H new ATOM 0 HA ALA A 30 5.348 -18.438 -14.986 1.00 10.23 H new ATOM 0 HB1 ALA A 30 6.123 -16.726 -16.593 1.00 14.51 H new ATOM 0 HB2 ALA A 30 6.564 -16.308 -14.921 1.00 14.51 H new ATOM 0 HB3 ALA A 30 7.794 -16.962 -16.028 1.00 14.51 H new ATOM 453 N ILE A 31 6.844 -20.649 -16.123 1.00 22.42 N ATOM 454 CA ILE A 31 7.030 -21.681 -17.135 1.00 70.42 C ATOM 455 C ILE A 31 5.792 -21.818 -18.014 1.00 74.43 C ATOM 456 O ILE A 31 5.881 -22.235 -19.169 1.00 62.45 O ATOM 457 CB ILE A 31 7.346 -23.047 -16.496 1.00 54.31 C ATOM 458 CG1 ILE A 31 6.338 -23.361 -15.388 1.00 4.40 C ATOM 459 CG2 ILE A 31 8.765 -23.060 -15.949 1.00 10.35 C ATOM 460 CD1 ILE A 31 6.327 -24.816 -14.977 1.00 34.32 C ATOM 0 H ILE A 31 6.948 -20.976 -15.163 1.00 22.42 H new ATOM 0 HA ILE A 31 7.876 -21.372 -17.749 1.00 70.42 H new ATOM 0 HB ILE A 31 7.267 -23.818 -17.262 1.00 54.31 H new ATOM 0 HG12 ILE A 31 6.565 -22.747 -14.516 1.00 4.40 H new ATOM 0 HG13 ILE A 31 5.340 -23.079 -15.725 1.00 4.40 H new ATOM 0 HG21 ILE A 31 8.973 -24.032 -15.501 1.00 10.35 H new ATOM 0 HG22 ILE A 31 9.469 -22.876 -16.760 1.00 10.35 H new ATOM 0 HG23 ILE A 31 8.871 -22.282 -15.193 1.00 10.35 H new ATOM 0 HD11 ILE A 31 5.590 -24.966 -14.188 1.00 34.32 H new ATOM 0 HD12 ILE A 31 6.070 -25.435 -15.837 1.00 34.32 H new ATOM 0 HD13 ILE A 31 7.314 -25.098 -14.609 1.00 34.32 H new ATOM 472 N ILE A 32 4.637 -21.463 -17.460 1.00 63.13 N ATOM 473 CA ILE A 32 3.381 -21.544 -18.195 1.00 41.42 C ATOM 474 C ILE A 32 3.447 -20.736 -19.487 1.00 62.11 C ATOM 475 O ILE A 32 2.813 -21.084 -20.482 1.00 61.22 O ATOM 476 CB ILE A 32 2.199 -21.038 -17.347 1.00 3.11 C ATOM 477 CG1 ILE A 32 2.120 -21.813 -16.030 1.00 75.54 C ATOM 478 CG2 ILE A 32 0.897 -21.166 -18.123 1.00 61.01 C ATOM 479 CD1 ILE A 32 1.055 -21.296 -15.088 1.00 61.51 C ATOM 0 H ILE A 32 4.545 -21.117 -16.505 1.00 63.13 H new ATOM 0 HA ILE A 32 3.223 -22.596 -18.434 1.00 41.42 H new ATOM 0 HB ILE A 32 2.360 -19.985 -17.118 1.00 3.11 H new ATOM 0 HG12 ILE A 32 1.923 -22.863 -16.247 1.00 75.54 H new ATOM 0 HG13 ILE A 32 3.088 -21.766 -15.532 1.00 75.54 H new ATOM 0 HG21 ILE A 32 0.071 -20.804 -17.510 1.00 61.01 H new ATOM 0 HG22 ILE A 32 0.958 -20.574 -19.036 1.00 61.01 H new ATOM 0 HG23 ILE A 32 0.728 -22.212 -18.380 1.00 61.01 H new ATOM 0 HD11 ILE A 32 1.056 -21.892 -14.175 1.00 61.51 H new ATOM 0 HD12 ILE A 32 1.262 -20.255 -14.841 1.00 61.51 H new ATOM 0 HD13 ILE A 32 0.079 -21.368 -15.568 1.00 61.51 H new ATOM 491 N GLY A 33 4.222 -19.655 -19.464 1.00 75.43 N ATOM 492 CA GLY A 33 4.358 -18.816 -20.640 1.00 41.21 C ATOM 493 C GLY A 33 5.730 -18.927 -21.276 1.00 34.12 C ATOM 494 O GLY A 33 6.742 -18.992 -20.578 1.00 24.13 O ATOM 0 H GLY A 33 4.757 -19.346 -18.653 1.00 75.43 H new ATOM 0 HA2 GLY A 33 3.599 -19.094 -21.371 1.00 41.21 H new ATOM 0 HA3 GLY A 33 4.171 -17.778 -20.365 1.00 41.21 H new ATOM 498 N LEU A 34 5.764 -18.951 -22.604 1.00 2.25 N ATOM 499 CA LEU A 34 7.022 -19.057 -23.334 1.00 43.14 C ATOM 500 C LEU A 34 7.853 -17.788 -23.175 1.00 4.11 C ATOM 501 O LEU A 34 9.079 -17.845 -23.078 1.00 32.05 O ATOM 502 CB LEU A 34 6.753 -19.321 -24.817 1.00 0.12 C ATOM 503 CG LEU A 34 7.878 -20.009 -25.591 1.00 73.02 C ATOM 504 CD1 LEU A 34 7.884 -21.503 -25.309 1.00 34.32 C ATOM 505 CD2 LEU A 34 7.736 -19.747 -27.083 1.00 53.14 C ATOM 0 H LEU A 34 4.935 -18.899 -23.197 1.00 2.25 H new ATOM 0 HA LEU A 34 7.585 -19.892 -22.918 1.00 43.14 H new ATOM 0 HB2 LEU A 34 5.855 -19.933 -24.899 1.00 0.12 H new ATOM 0 HB3 LEU A 34 6.535 -18.369 -25.301 1.00 0.12 H new ATOM 0 HG LEU A 34 8.829 -19.593 -25.258 1.00 73.02 H new ATOM 0 HD11 LEU A 34 8.691 -21.976 -25.868 1.00 34.32 H new ATOM 0 HD12 LEU A 34 8.034 -21.671 -24.243 1.00 34.32 H new ATOM 0 HD13 LEU A 34 6.930 -21.935 -25.613 1.00 34.32 H new ATOM 0 HD21 LEU A 34 8.545 -20.244 -27.618 1.00 53.14 H new ATOM 0 HD22 LEU A 34 6.779 -20.135 -27.431 1.00 53.14 H new ATOM 0 HD23 LEU A 34 7.783 -18.674 -27.270 1.00 53.14 H new ATOM 517 N MET A 35 7.178 -16.644 -23.147 1.00 13.21 N ATOM 518 CA MET A 35 7.854 -15.361 -22.995 1.00 41.24 C ATOM 519 C MET A 35 6.870 -14.274 -22.574 1.00 22.03 C ATOM 520 O MET A 35 5.672 -14.372 -22.837 1.00 15.15 O ATOM 521 CB MET A 35 8.540 -14.964 -24.304 1.00 61.00 C ATOM 522 CG MET A 35 7.593 -14.899 -25.491 1.00 61.53 C ATOM 523 SD MET A 35 6.871 -13.263 -25.715 1.00 53.34 S ATOM 524 CE MET A 35 5.276 -13.689 -26.411 1.00 42.33 C ATOM 0 H MET A 35 6.163 -16.579 -23.228 1.00 13.21 H new ATOM 0 HA MET A 35 8.608 -15.466 -22.215 1.00 41.24 H new ATOM 0 HB2 MET A 35 9.015 -13.992 -24.175 1.00 61.00 H new ATOM 0 HB3 MET A 35 9.333 -15.680 -24.521 1.00 61.00 H new ATOM 0 HG2 MET A 35 8.131 -15.181 -26.396 1.00 61.53 H new ATOM 0 HG3 MET A 35 6.795 -15.628 -25.354 1.00 61.53 H new ATOM 0 HE1 MET A 35 4.709 -12.779 -26.606 1.00 42.33 H new ATOM 0 HE2 MET A 35 5.420 -14.233 -27.344 1.00 42.33 H new ATOM 0 HE3 MET A 35 4.727 -14.315 -25.707 1.00 42.33 H new ATOM 534 N VAL A 36 7.384 -13.238 -21.918 1.00 25.42 N ATOM 535 CA VAL A 36 6.551 -12.133 -21.460 1.00 41.14 C ATOM 536 C VAL A 36 6.628 -10.952 -22.422 1.00 20.40 C ATOM 537 O VAL A 36 7.626 -10.768 -23.117 1.00 62.30 O ATOM 538 CB VAL A 36 6.965 -11.663 -20.053 1.00 41.34 C ATOM 539 CG1 VAL A 36 6.829 -12.797 -19.050 1.00 25.54 C ATOM 540 CG2 VAL A 36 8.387 -11.122 -20.070 1.00 13.52 C ATOM 0 H VAL A 36 8.374 -13.141 -21.692 1.00 25.42 H new ATOM 0 HA VAL A 36 5.526 -12.503 -21.424 1.00 41.14 H new ATOM 0 HB VAL A 36 6.298 -10.858 -19.746 1.00 41.34 H new ATOM 0 HG11 VAL A 36 7.126 -12.446 -18.062 1.00 25.54 H new ATOM 0 HG12 VAL A 36 5.793 -13.133 -19.019 1.00 25.54 H new ATOM 0 HG13 VAL A 36 7.471 -13.626 -19.349 1.00 25.54 H new ATOM 0 HG21 VAL A 36 8.664 -10.794 -19.068 1.00 13.52 H new ATOM 0 HG22 VAL A 36 9.070 -11.906 -20.397 1.00 13.52 H new ATOM 0 HG23 VAL A 36 8.447 -10.278 -20.757 1.00 13.52 H new ATOM 550 N GLY A 37 5.566 -10.153 -22.456 1.00 33.41 N ATOM 551 CA GLY A 37 5.533 -9.000 -23.335 1.00 41.45 C ATOM 552 C GLY A 37 6.116 -7.760 -22.687 1.00 42.32 C ATOM 553 O GLY A 37 6.502 -6.815 -23.374 1.00 3.22 O ATOM 0 H GLY A 37 4.728 -10.284 -21.890 1.00 33.41 H new ATOM 0 HA2 GLY A 37 6.088 -9.225 -24.246 1.00 41.45 H new ATOM 0 HA3 GLY A 37 4.503 -8.802 -23.630 1.00 41.45 H new ATOM 557 N GLY A 38 6.179 -7.762 -21.359 1.00 1.10 N ATOM 558 CA GLY A 38 6.719 -6.623 -20.640 1.00 53.40 C ATOM 559 C GLY A 38 8.166 -6.346 -20.995 1.00 23.04 C ATOM 560 O GLY A 38 8.622 -5.204 -20.929 1.00 20.32 O ATOM 0 H GLY A 38 5.866 -8.532 -20.768 1.00 1.10 H new ATOM 0 HA2 GLY A 38 6.119 -5.740 -20.861 1.00 53.40 H new ATOM 0 HA3 GLY A 38 6.639 -6.803 -19.568 1.00 53.40 H new ATOM 564 N VAL A 39 8.893 -7.394 -21.370 1.00 54.04 N ATOM 565 CA VAL A 39 10.298 -7.259 -21.736 1.00 55.11 C ATOM 566 C VAL A 39 10.447 -6.768 -23.172 1.00 31.12 C ATOM 567 O VAL A 39 11.398 -6.059 -23.501 1.00 71.12 O ATOM 568 CB VAL A 39 11.049 -8.594 -21.581 1.00 32.40 C ATOM 569 CG1 VAL A 39 11.040 -9.047 -20.129 1.00 13.12 C ATOM 570 CG2 VAL A 39 10.438 -9.657 -22.483 1.00 3.43 C ATOM 0 H VAL A 39 8.532 -8.346 -21.428 1.00 54.04 H new ATOM 0 HA VAL A 39 10.733 -6.525 -21.057 1.00 55.11 H new ATOM 0 HB VAL A 39 12.085 -8.445 -21.884 1.00 32.40 H new ATOM 0 HG11 VAL A 39 11.575 -9.992 -20.039 1.00 13.12 H new ATOM 0 HG12 VAL A 39 11.527 -8.294 -19.510 1.00 13.12 H new ATOM 0 HG13 VAL A 39 10.011 -9.180 -19.796 1.00 13.12 H new ATOM 0 HG21 VAL A 39 10.981 -10.594 -22.361 1.00 3.43 H new ATOM 0 HG22 VAL A 39 9.392 -9.806 -22.213 1.00 3.43 H new ATOM 0 HG23 VAL A 39 10.502 -9.333 -23.522 1.00 3.43 H new ATOM 580 N VAL A 40 9.500 -7.150 -24.023 1.00 44.14 N ATOM 581 CA VAL A 40 9.525 -6.748 -25.425 1.00 2.54 C ATOM 582 C VAL A 40 8.120 -6.455 -25.937 1.00 54.23 C ATOM 583 O VAL A 40 7.224 -7.293 -25.836 1.00 14.33 O ATOM 584 CB VAL A 40 10.167 -7.833 -26.309 1.00 74.21 C ATOM 585 CG1 VAL A 40 11.642 -7.992 -25.974 1.00 32.30 C ATOM 586 CG2 VAL A 40 9.430 -9.154 -26.149 1.00 75.21 C ATOM 0 H VAL A 40 8.706 -7.737 -23.767 1.00 44.14 H new ATOM 0 HA VAL A 40 10.126 -5.841 -25.484 1.00 2.54 H new ATOM 0 HB VAL A 40 10.088 -7.522 -27.351 1.00 74.21 H new ATOM 0 HG11 VAL A 40 12.078 -8.763 -26.609 1.00 32.30 H new ATOM 0 HG12 VAL A 40 12.158 -7.047 -26.144 1.00 32.30 H new ATOM 0 HG13 VAL A 40 11.749 -8.280 -24.928 1.00 32.30 H new ATOM 0 HG21 VAL A 40 9.897 -9.910 -26.781 1.00 75.21 H new ATOM 0 HG22 VAL A 40 9.476 -9.473 -25.108 1.00 75.21 H new ATOM 0 HG23 VAL A 40 8.388 -9.028 -26.444 1.00 75.21 H new