USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=4 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= -0.495 X(o=-0.49,f=-0.059) 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= -0.0811 X(o=-0.081,f=-0.0084) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 15 GLN : amide:sc= -0.413 K(o=-0.41,f=-4.2!) 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=-0.013) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -126:sc= -0.724 (180deg=-3.82!) USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 -0.487 1.354 -6.475 1.00 50.25 N ATOM 24 CA GLU A 3 -0.955 0.700 -7.692 1.00 22.44 C ATOM 25 C GLU A 3 -0.985 1.680 -8.860 1.00 40.33 C ATOM 26 O GLU A 3 -1.328 2.851 -8.694 1.00 52.02 O ATOM 27 CB GLU A 3 -2.348 0.106 -7.474 1.00 71.40 C ATOM 28 CG GLU A 3 -2.328 -1.290 -6.872 1.00 43.44 C ATOM 29 CD GLU A 3 -2.208 -1.271 -5.361 1.00 32.41 C ATOM 30 OE1 GLU A 3 -2.221 -0.167 -4.779 1.00 2.43 O ATOM 31 OE2 GLU A 3 -2.102 -2.361 -4.760 1.00 62.05 O ATOM 0 HA GLU A 3 -0.259 -0.103 -7.933 1.00 22.44 H new ATOM 0 HB2 GLU A 3 -2.917 0.766 -6.820 1.00 71.40 H new ATOM 0 HB3 GLU A 3 -2.873 0.073 -8.429 1.00 71.40 H new ATOM 0 HG2 GLU A 3 -3.240 -1.816 -7.154 1.00 43.44 H new ATOM 0 HG3 GLU A 3 -1.493 -1.851 -7.292 1.00 43.44 H new ATOM 38 N PHE A 4 -0.623 1.194 -10.043 1.00 24.13 N ATOM 39 CA PHE A 4 -0.606 2.027 -11.240 1.00 32.15 C ATOM 40 C PHE A 4 -1.807 1.722 -12.131 1.00 4.02 C ATOM 41 O PHE A 4 -1.815 2.059 -13.315 1.00 34.20 O ATOM 42 CB PHE A 4 0.692 1.809 -12.020 1.00 55.15 C ATOM 43 CG PHE A 4 0.747 0.489 -12.735 1.00 11.11 C ATOM 44 CD1 PHE A 4 1.044 -0.675 -12.045 1.00 23.11 C ATOM 45 CD2 PHE A 4 0.501 0.412 -14.096 1.00 51.32 C ATOM 46 CE1 PHE A 4 1.097 -1.891 -12.700 1.00 53.22 C ATOM 47 CE2 PHE A 4 0.551 -0.801 -14.757 1.00 4.21 C ATOM 48 CZ PHE A 4 0.849 -1.954 -14.058 1.00 33.05 C ATOM 0 H PHE A 4 -0.337 0.227 -10.198 1.00 24.13 H new ATOM 0 HA PHE A 4 -0.663 3.070 -10.928 1.00 32.15 H new ATOM 0 HB2 PHE A 4 0.809 2.612 -12.747 1.00 55.15 H new ATOM 0 HB3 PHE A 4 1.535 1.876 -11.333 1.00 55.15 H new ATOM 0 HD1 PHE A 4 1.236 -0.632 -10.983 1.00 23.11 H new ATOM 0 HD2 PHE A 4 0.267 1.311 -14.647 1.00 51.32 H new ATOM 0 HE1 PHE A 4 1.332 -2.791 -12.151 1.00 53.22 H new ATOM 0 HE2 PHE A 4 0.357 -0.847 -15.818 1.00 4.21 H new ATOM 0 HZ PHE A 4 0.888 -2.903 -14.572 1.00 33.05 H new ATOM 58 N ARG A 5 -2.818 1.082 -11.553 1.00 2.02 N ATOM 59 CA ARG A 5 -4.023 0.730 -12.294 1.00 63.31 C ATOM 60 C ARG A 5 -4.954 1.932 -12.420 1.00 72.45 C ATOM 61 O ARG A 5 -5.486 2.425 -11.426 1.00 13.43 O ATOM 62 CB ARG A 5 -4.752 -0.424 -11.604 1.00 74.31 C ATOM 63 CG ARG A 5 -4.225 -1.796 -11.990 1.00 62.45 C ATOM 64 CD ARG A 5 -4.695 -2.204 -13.378 1.00 52.30 C ATOM 65 NE ARG A 5 -4.578 -3.643 -13.595 1.00 34.21 N ATOM 66 CZ ARG A 5 -5.369 -4.540 -13.017 1.00 34.13 C ATOM 67 NH1 ARG A 5 -6.330 -4.148 -12.191 1.00 41.43 N ATOM 68 NH2 ARG A 5 -5.201 -5.833 -13.264 1.00 42.22 N ATOM 0 H ARG A 5 -2.827 0.797 -10.574 1.00 2.02 H new ATOM 0 HA ARG A 5 -3.726 0.416 -13.295 1.00 63.31 H new ATOM 0 HB2 ARG A 5 -4.667 -0.302 -10.524 1.00 74.31 H new ATOM 0 HB3 ARG A 5 -5.813 -0.370 -11.848 1.00 74.31 H new ATOM 0 HG2 ARG A 5 -3.135 -1.790 -11.961 1.00 62.45 H new ATOM 0 HG3 ARG A 5 -4.559 -2.534 -11.260 1.00 62.45 H new ATOM 0 HD2 ARG A 5 -5.733 -1.900 -13.513 1.00 52.30 H new ATOM 0 HD3 ARG A 5 -4.108 -1.675 -14.129 1.00 52.30 H new ATOM 0 HE ARG A 5 -3.849 -3.978 -14.225 1.00 34.21 H new ATOM 0 HH11 ARG A 5 -6.463 -3.155 -11.998 1.00 41.43 H new ATOM 0 HH12 ARG A 5 -6.936 -4.839 -11.749 1.00 41.43 H new ATOM 0 HH21 ARG A 5 -4.464 -6.139 -13.899 1.00 42.22 H new ATOM 0 HH22 ARG A 5 -5.809 -6.520 -12.819 1.00 42.22 H new ATOM 82 N HIS A 6 -5.146 2.398 -13.650 1.00 54.13 N ATOM 83 CA HIS A 6 -6.014 3.542 -13.907 1.00 42.40 C ATOM 84 C HIS A 6 -7.134 3.169 -14.873 1.00 42.14 C ATOM 85 O HIS A 6 -7.241 2.019 -15.301 1.00 2.44 O ATOM 86 CB HIS A 6 -5.202 4.707 -14.474 1.00 51.33 C ATOM 87 CG HIS A 6 -4.349 4.329 -15.646 1.00 34.30 C ATOM 88 ND1 HIS A 6 -3.004 4.620 -15.723 1.00 23.22 N ATOM 89 CD2 HIS A 6 -4.658 3.677 -16.791 1.00 63.24 C ATOM 90 CE1 HIS A 6 -2.522 4.165 -16.866 1.00 24.15 C ATOM 91 NE2 HIS A 6 -3.505 3.588 -17.532 1.00 60.14 N ATOM 0 H HIS A 6 -4.713 2.001 -14.484 1.00 54.13 H new ATOM 0 HA HIS A 6 -6.462 3.847 -12.961 1.00 42.40 H new ATOM 0 HB2 HIS A 6 -5.884 5.503 -14.773 1.00 51.33 H new ATOM 0 HB3 HIS A 6 -4.565 5.112 -13.687 1.00 51.33 H new ATOM 0 HD2 HIS A 6 -5.630 3.297 -17.070 1.00 63.24 H new ATOM 0 HE1 HIS A 6 -1.498 4.251 -17.199 1.00 24.15 H new ATOM 0 HE2 HIS A 6 -3.422 3.148 -18.448 1.00 60.14 H new ATOM 99 N ASP A 7 -7.966 4.147 -15.213 1.00 11.21 N ATOM 100 CA ASP A 7 -9.078 3.922 -16.129 1.00 31.40 C ATOM 101 C ASP A 7 -8.583 3.813 -17.568 1.00 32.21 C ATOM 102 O ASP A 7 -8.662 2.750 -18.183 1.00 63.51 O ATOM 103 CB ASP A 7 -10.101 5.053 -16.012 1.00 45.13 C ATOM 104 CG ASP A 7 -11.382 4.755 -16.766 1.00 11.35 C ATOM 105 OD1 ASP A 7 -11.784 3.574 -16.808 1.00 30.12 O ATOM 106 OD2 ASP A 7 -11.983 5.704 -17.314 1.00 24.55 O ATOM 0 H ASP A 7 -7.891 5.104 -14.868 1.00 11.21 H new ATOM 0 HA ASP A 7 -9.556 2.981 -15.856 1.00 31.40 H new ATOM 0 HB2 ASP A 7 -10.333 5.222 -14.960 1.00 45.13 H new ATOM 0 HB3 ASP A 7 -9.664 5.975 -16.394 1.00 45.13 H new ATOM 111 N SER A 8 -8.075 4.920 -18.099 1.00 4.23 N ATOM 112 CA SER A 8 -7.571 4.951 -19.467 1.00 74.30 C ATOM 113 C SER A 8 -6.647 6.146 -19.679 1.00 62.53 C ATOM 114 O SER A 8 -6.894 7.235 -19.164 1.00 43.13 O ATOM 115 CB SER A 8 -8.734 5.009 -20.459 1.00 75.13 C ATOM 116 OG SER A 8 -8.264 5.043 -21.795 1.00 44.24 O ATOM 0 H SER A 8 -8.001 5.808 -17.603 1.00 4.23 H new ATOM 0 HA SER A 8 -7.000 4.038 -19.639 1.00 74.30 H new ATOM 0 HB2 SER A 8 -9.379 4.141 -20.319 1.00 75.13 H new ATOM 0 HB3 SER A 8 -9.341 5.893 -20.261 1.00 75.13 H new ATOM 0 HG SER A 8 -9.027 5.078 -22.409 1.00 44.24 H new ATOM 122 N GLY A 9 -5.579 5.932 -20.443 1.00 32.43 N ATOM 123 CA GLY A 9 -4.633 6.999 -20.710 1.00 62.33 C ATOM 124 C GLY A 9 -4.826 7.615 -22.082 1.00 32.32 C ATOM 125 O GLY A 9 -5.703 8.458 -22.273 1.00 43.02 O ATOM 0 H GLY A 9 -5.353 5.039 -20.881 1.00 32.43 H new ATOM 0 HA2 GLY A 9 -4.739 7.773 -19.950 1.00 62.33 H new ATOM 0 HA3 GLY A 9 -3.618 6.609 -20.630 1.00 62.33 H new ATOM 129 N TYR A 10 -4.006 7.195 -23.038 1.00 64.31 N ATOM 130 CA TYR A 10 -4.088 7.714 -24.398 1.00 63.11 C ATOM 131 C TYR A 10 -3.438 6.752 -25.388 1.00 42.45 C ATOM 132 O TYR A 10 -2.800 5.777 -24.995 1.00 32.54 O ATOM 133 CB TYR A 10 -3.415 9.085 -24.485 1.00 24.34 C ATOM 134 CG TYR A 10 -3.989 9.974 -25.564 1.00 45.04 C ATOM 135 CD1 TYR A 10 -5.298 10.434 -25.490 1.00 24.03 C ATOM 136 CD2 TYR A 10 -3.222 10.353 -26.660 1.00 15.54 C ATOM 137 CE1 TYR A 10 -5.827 11.246 -26.474 1.00 44.12 C ATOM 138 CE2 TYR A 10 -3.743 11.166 -27.648 1.00 3.41 C ATOM 139 CZ TYR A 10 -5.045 11.610 -27.551 1.00 31.11 C ATOM 140 OH TYR A 10 -5.567 12.419 -28.534 1.00 74.31 O ATOM 0 H TYR A 10 -3.276 6.496 -22.897 1.00 64.31 H new ATOM 0 HA TYR A 10 -5.142 7.817 -24.657 1.00 63.11 H new ATOM 0 HB2 TYR A 10 -3.510 9.588 -23.523 1.00 24.34 H new ATOM 0 HB3 TYR A 10 -2.350 8.946 -24.669 1.00 24.34 H new ATOM 0 HD1 TYR A 10 -5.913 10.152 -24.648 1.00 24.03 H new ATOM 0 HD2 TYR A 10 -2.202 10.006 -26.740 1.00 15.54 H new ATOM 0 HE1 TYR A 10 -6.847 11.594 -26.401 1.00 44.12 H new ATOM 0 HE2 TYR A 10 -3.134 11.452 -28.492 1.00 3.41 H new ATOM 0 HH TYR A 10 -4.886 12.582 -29.220 1.00 74.31 H new ATOM 150 N GLU A 11 -3.605 7.037 -26.676 1.00 42.22 N ATOM 151 CA GLU A 11 -3.035 6.198 -27.724 1.00 22.04 C ATOM 152 C GLU A 11 -1.549 6.494 -27.910 1.00 54.10 C ATOM 153 O GLU A 11 -0.840 5.760 -28.598 1.00 52.25 O ATOM 154 CB GLU A 11 -3.779 6.415 -29.043 1.00 63.30 C ATOM 155 CG GLU A 11 -3.858 7.872 -29.465 1.00 12.34 C ATOM 156 CD GLU A 11 -4.105 8.037 -30.952 1.00 30.13 C ATOM 157 OE1 GLU A 11 -4.100 7.016 -31.671 1.00 13.30 O ATOM 158 OE2 GLU A 11 -4.303 9.187 -31.396 1.00 12.33 O ATOM 0 H GLU A 11 -4.130 7.842 -27.018 1.00 42.22 H new ATOM 0 HA GLU A 11 -3.145 5.157 -27.421 1.00 22.04 H new ATOM 0 HB2 GLU A 11 -3.283 5.845 -29.828 1.00 63.30 H new ATOM 0 HB3 GLU A 11 -4.790 6.017 -28.950 1.00 63.30 H new ATOM 0 HG2 GLU A 11 -4.658 8.364 -28.911 1.00 12.34 H new ATOM 0 HG3 GLU A 11 -2.929 8.375 -29.197 1.00 12.34 H new ATOM 165 N VAL A 12 -1.085 7.576 -27.292 1.00 35.53 N ATOM 166 CA VAL A 12 0.315 7.970 -27.388 1.00 71.43 C ATOM 167 C VAL A 12 1.238 6.805 -27.048 1.00 2.34 C ATOM 168 O VAL A 12 1.270 6.336 -25.909 1.00 53.15 O ATOM 169 CB VAL A 12 0.631 9.152 -26.453 1.00 21.21 C ATOM 170 CG1 VAL A 12 0.203 8.835 -25.028 1.00 62.21 C ATOM 171 CG2 VAL A 12 2.112 9.494 -26.510 1.00 1.42 C ATOM 0 H VAL A 12 -1.659 8.195 -26.719 1.00 35.53 H new ATOM 0 HA VAL A 12 0.488 8.277 -28.419 1.00 71.43 H new ATOM 0 HB VAL A 12 0.067 10.021 -26.791 1.00 21.21 H new ATOM 0 HG11 VAL A 12 0.434 9.682 -24.382 1.00 62.21 H new ATOM 0 HG12 VAL A 12 -0.870 8.643 -25.004 1.00 62.21 H new ATOM 0 HG13 VAL A 12 0.737 7.953 -24.675 1.00 62.21 H new ATOM 0 HG21 VAL A 12 2.318 10.331 -25.843 1.00 1.42 H new ATOM 0 HG22 VAL A 12 2.697 8.629 -26.198 1.00 1.42 H new ATOM 0 HG23 VAL A 12 2.383 9.767 -27.530 1.00 1.42 H new ATOM 181 N HIS A 13 1.990 6.343 -28.042 1.00 31.23 N ATOM 182 CA HIS A 13 2.916 5.233 -27.847 1.00 61.13 C ATOM 183 C HIS A 13 4.045 5.627 -26.899 1.00 35.31 C ATOM 184 O HIS A 13 4.672 4.770 -26.275 1.00 42.40 O ATOM 185 CB HIS A 13 3.495 4.783 -29.189 1.00 2.30 C ATOM 186 CG HIS A 13 2.602 3.847 -29.943 1.00 63.12 C ATOM 187 ND1 HIS A 13 3.030 2.632 -30.436 1.00 40.20 N ATOM 188 CD2 HIS A 13 1.297 3.952 -30.287 1.00 2.12 C ATOM 189 CE1 HIS A 13 2.027 2.031 -31.052 1.00 3.55 C ATOM 190 NE2 HIS A 13 0.964 2.811 -30.975 1.00 0.42 N ATOM 0 H HIS A 13 1.976 6.720 -28.990 1.00 31.23 H new ATOM 0 HA HIS A 13 2.364 4.405 -27.402 1.00 61.13 H new ATOM 0 HB2 HIS A 13 3.689 5.661 -29.804 1.00 2.30 H new ATOM 0 HB3 HIS A 13 4.455 4.296 -29.016 1.00 2.30 H new ATOM 0 HD2 HIS A 13 0.640 4.779 -30.062 1.00 2.12 H new ATOM 0 HE1 HIS A 13 2.069 1.066 -31.536 1.00 3.55 H new ATOM 0 HE2 HIS A 13 0.045 2.600 -31.364 1.00 0.42 H new ATOM 198 N HIS A 14 4.298 6.928 -26.796 1.00 33.41 N ATOM 199 CA HIS A 14 5.351 7.435 -25.924 1.00 20.33 C ATOM 200 C HIS A 14 5.113 7.007 -24.479 1.00 31.43 C ATOM 201 O HIS A 14 6.050 6.918 -23.686 1.00 40.40 O ATOM 202 CB HIS A 14 5.424 8.959 -26.011 1.00 3.44 C ATOM 203 CG HIS A 14 6.699 9.530 -25.469 1.00 33.35 C ATOM 204 ND1 HIS A 14 6.736 10.439 -24.433 1.00 14.32 N ATOM 205 CD2 HIS A 14 7.987 9.313 -25.823 1.00 51.43 C ATOM 206 CE1 HIS A 14 7.991 10.759 -24.175 1.00 41.12 C ATOM 207 NE2 HIS A 14 8.770 10.089 -25.005 1.00 5.21 N ATOM 0 H HIS A 14 3.788 7.650 -27.305 1.00 33.41 H new ATOM 0 HA HIS A 14 6.299 7.014 -26.258 1.00 20.33 H new ATOM 0 HB2 HIS A 14 5.314 9.261 -27.053 1.00 3.44 H new ATOM 0 HB3 HIS A 14 4.583 9.387 -25.465 1.00 3.44 H new ATOM 0 HD2 HIS A 14 8.334 8.652 -26.604 1.00 51.43 H new ATOM 0 HE1 HIS A 14 8.324 11.451 -23.415 1.00 41.12 H new ATOM 0 HE2 HIS A 14 9.788 10.140 -25.034 1.00 5.21 H new ATOM 215 N GLN A 15 3.854 6.743 -24.145 1.00 12.14 N ATOM 216 CA GLN A 15 3.494 6.326 -22.795 1.00 35.14 C ATOM 217 C GLN A 15 3.879 4.870 -22.553 1.00 43.25 C ATOM 218 O GLN A 15 3.764 4.363 -21.438 1.00 31.42 O ATOM 219 CB GLN A 15 1.993 6.513 -22.564 1.00 0.24 C ATOM 220 CG GLN A 15 1.156 5.323 -23.004 1.00 64.04 C ATOM 221 CD GLN A 15 -0.326 5.638 -23.054 1.00 63.13 C ATOM 222 OE1 GLN A 15 -0.726 6.802 -23.019 1.00 73.32 O ATOM 223 NE2 GLN A 15 -1.149 4.600 -23.137 1.00 33.41 N ATOM 0 H GLN A 15 3.067 6.810 -24.790 1.00 12.14 H new ATOM 0 HA GLN A 15 4.044 6.950 -22.091 1.00 35.14 H new ATOM 0 HB2 GLN A 15 1.817 6.698 -21.504 1.00 0.24 H new ATOM 0 HB3 GLN A 15 1.659 7.400 -23.102 1.00 0.24 H new ATOM 0 HG2 GLN A 15 1.487 4.995 -23.989 1.00 64.04 H new ATOM 0 HG3 GLN A 15 1.324 4.492 -22.319 1.00 64.04 H new ATOM 0 HE21 GLN A 15 -0.773 3.652 -23.163 1.00 33.41 H new ATOM 0 HE22 GLN A 15 -2.157 4.750 -23.174 1.00 33.41 H new ATOM 232 N LYS A 16 4.338 4.203 -23.607 1.00 31.32 N ATOM 233 CA LYS A 16 4.742 2.805 -23.511 1.00 2.02 C ATOM 234 C LYS A 16 5.728 2.601 -22.365 1.00 1.31 C ATOM 235 O LYS A 16 5.843 1.503 -21.819 1.00 14.23 O ATOM 236 CB LYS A 16 5.371 2.343 -24.827 1.00 42.12 C ATOM 237 CG LYS A 16 5.758 0.874 -24.834 1.00 1.30 C ATOM 238 CD LYS A 16 4.539 -0.023 -24.966 1.00 11.11 C ATOM 239 CE LYS A 16 4.776 -1.383 -24.327 1.00 13.44 C ATOM 240 NZ LYS A 16 3.885 -2.428 -24.901 1.00 72.43 N ATOM 0 H LYS A 16 4.439 4.608 -24.538 1.00 31.32 H new ATOM 0 HA LYS A 16 3.852 2.208 -23.312 1.00 2.02 H new ATOM 0 HB2 LYS A 16 4.669 2.529 -25.640 1.00 42.12 H new ATOM 0 HB3 LYS A 16 6.258 2.945 -25.027 1.00 42.12 H new ATOM 0 HG2 LYS A 16 6.444 0.681 -25.659 1.00 1.30 H new ATOM 0 HG3 LYS A 16 6.291 0.633 -23.914 1.00 1.30 H new ATOM 0 HD2 LYS A 16 3.680 0.456 -24.496 1.00 11.11 H new ATOM 0 HD3 LYS A 16 4.294 -0.153 -26.020 1.00 11.11 H new ATOM 0 HE2 LYS A 16 5.817 -1.675 -24.469 1.00 13.44 H new ATOM 0 HE3 LYS A 16 4.609 -1.313 -23.252 1.00 13.44 H new ATOM 0 HZ1 LYS A 16 4.077 -3.340 -24.439 1.00 72.43 H new ATOM 0 HZ2 LYS A 16 2.892 -2.163 -24.743 1.00 72.43 H new ATOM 0 HZ3 LYS A 16 4.062 -2.513 -25.922 1.00 72.43 H new ATOM 254 N LEU A 17 6.437 3.665 -22.004 1.00 50.33 N ATOM 255 CA LEU A 17 7.413 3.604 -20.921 1.00 74.45 C ATOM 256 C LEU A 17 6.760 3.129 -19.627 1.00 61.21 C ATOM 257 O LEU A 17 7.437 2.650 -18.717 1.00 63.24 O ATOM 258 CB LEU A 17 8.055 4.975 -20.709 1.00 2.42 C ATOM 259 CG LEU A 17 8.634 5.237 -19.318 1.00 14.23 C ATOM 260 CD1 LEU A 17 9.828 6.174 -19.404 1.00 42.41 C ATOM 261 CD2 LEU A 17 7.568 5.812 -18.396 1.00 53.34 C ATOM 0 H LEU A 17 6.354 4.581 -22.446 1.00 50.33 H new ATOM 0 HA LEU A 17 8.186 2.888 -21.201 1.00 74.45 H new ATOM 0 HB2 LEU A 17 8.853 5.098 -21.442 1.00 2.42 H new ATOM 0 HB3 LEU A 17 7.308 5.740 -20.920 1.00 2.42 H new ATOM 0 HG LEU A 17 8.973 4.288 -18.902 1.00 14.23 H new ATOM 0 HD11 LEU A 17 10.226 6.349 -18.404 1.00 42.41 H new ATOM 0 HD12 LEU A 17 10.600 5.724 -20.029 1.00 42.41 H new ATOM 0 HD13 LEU A 17 9.515 7.123 -19.841 1.00 42.41 H new ATOM 0 HD21 LEU A 17 7.998 5.992 -17.411 1.00 53.34 H new ATOM 0 HD22 LEU A 17 7.199 6.751 -18.808 1.00 53.34 H new ATOM 0 HD23 LEU A 17 6.743 5.105 -18.308 1.00 53.34 H new ATOM 273 N VAL A 18 5.440 3.263 -19.552 1.00 13.20 N ATOM 274 CA VAL A 18 4.695 2.845 -18.371 1.00 33.05 C ATOM 275 C VAL A 18 4.962 1.380 -18.042 1.00 41.51 C ATOM 276 O VAL A 18 4.751 0.938 -16.913 1.00 33.40 O ATOM 277 CB VAL A 18 3.180 3.049 -18.561 1.00 31.30 C ATOM 278 CG1 VAL A 18 2.682 2.261 -19.763 1.00 31.52 C ATOM 279 CG2 VAL A 18 2.426 2.649 -17.301 1.00 65.14 C ATOM 0 H VAL A 18 4.864 3.658 -20.296 1.00 13.20 H new ATOM 0 HA VAL A 18 5.037 3.468 -17.545 1.00 33.05 H new ATOM 0 HB VAL A 18 2.994 4.107 -18.748 1.00 31.30 H new ATOM 0 HG11 VAL A 18 1.610 2.417 -19.882 1.00 31.52 H new ATOM 0 HG12 VAL A 18 3.200 2.600 -20.660 1.00 31.52 H new ATOM 0 HG13 VAL A 18 2.879 1.200 -19.610 1.00 31.52 H new ATOM 0 HG21 VAL A 18 1.357 2.800 -17.453 1.00 65.14 H new ATOM 0 HG22 VAL A 18 2.617 1.599 -17.081 1.00 65.14 H new ATOM 0 HG23 VAL A 18 2.763 3.262 -16.465 1.00 65.14 H new ATOM 289 N PHE A 19 5.429 0.633 -19.036 1.00 71.55 N ATOM 290 CA PHE A 19 5.725 -0.784 -18.854 1.00 3.41 C ATOM 291 C PHE A 19 6.587 -1.003 -17.614 1.00 64.32 C ATOM 292 O PHE A 19 6.511 -2.049 -16.968 1.00 54.32 O ATOM 293 CB PHE A 19 6.436 -1.341 -20.089 1.00 5.23 C ATOM 294 CG PHE A 19 7.911 -1.058 -20.110 1.00 4.22 C ATOM 295 CD1 PHE A 19 8.381 0.220 -20.368 1.00 25.23 C ATOM 296 CD2 PHE A 19 8.828 -2.070 -19.872 1.00 52.53 C ATOM 297 CE1 PHE A 19 9.738 0.484 -20.388 1.00 21.25 C ATOM 298 CE2 PHE A 19 10.185 -1.811 -19.890 1.00 65.44 C ATOM 299 CZ PHE A 19 10.641 -0.534 -20.150 1.00 2.55 C ATOM 0 H PHE A 19 5.611 0.984 -19.976 1.00 71.55 H new ATOM 0 HA PHE A 19 4.782 -1.313 -18.718 1.00 3.41 H new ATOM 0 HB2 PHE A 19 6.280 -2.419 -20.133 1.00 5.23 H new ATOM 0 HB3 PHE A 19 5.980 -0.916 -20.983 1.00 5.23 H new ATOM 0 HD1 PHE A 19 7.679 1.019 -20.556 1.00 25.23 H new ATOM 0 HD2 PHE A 19 8.478 -3.072 -19.670 1.00 52.53 H new ATOM 0 HE1 PHE A 19 10.091 1.484 -20.589 1.00 21.25 H new ATOM 0 HE2 PHE A 19 10.889 -2.608 -19.701 1.00 65.44 H new ATOM 0 HZ PHE A 19 11.702 -0.331 -20.167 1.00 2.55 H new ATOM 309 N PHE A 20 7.408 -0.011 -17.288 1.00 44.42 N ATOM 310 CA PHE A 20 8.287 -0.095 -16.127 1.00 52.22 C ATOM 311 C PHE A 20 7.502 -0.487 -14.879 1.00 11.12 C ATOM 312 O PHE A 20 8.037 -1.122 -13.971 1.00 35.53 O ATOM 313 CB PHE A 20 8.995 1.242 -15.899 1.00 42.01 C ATOM 314 CG PHE A 20 8.188 2.218 -15.092 1.00 53.45 C ATOM 315 CD1 PHE A 20 7.007 2.742 -15.594 1.00 40.10 C ATOM 316 CD2 PHE A 20 8.609 2.612 -13.833 1.00 10.14 C ATOM 317 CE1 PHE A 20 6.263 3.641 -14.854 1.00 54.31 C ATOM 318 CE2 PHE A 20 7.868 3.511 -13.088 1.00 25.32 C ATOM 319 CZ PHE A 20 6.693 4.025 -13.599 1.00 41.11 C ATOM 0 H PHE A 20 7.483 0.861 -17.811 1.00 44.42 H new ATOM 0 HA PHE A 20 9.034 -0.865 -16.322 1.00 52.22 H new ATOM 0 HB2 PHE A 20 9.943 1.060 -15.392 1.00 42.01 H new ATOM 0 HB3 PHE A 20 9.230 1.689 -16.865 1.00 42.01 H new ATOM 0 HD1 PHE A 20 6.665 2.444 -16.574 1.00 40.10 H new ATOM 0 HD2 PHE A 20 9.527 2.212 -13.428 1.00 10.14 H new ATOM 0 HE1 PHE A 20 5.345 4.043 -15.257 1.00 54.31 H new ATOM 0 HE2 PHE A 20 8.208 3.811 -12.108 1.00 25.32 H new ATOM 0 HZ PHE A 20 6.111 4.726 -13.019 1.00 41.11 H new ATOM 329 N ALA A 21 6.230 -0.102 -14.841 1.00 63.25 N ATOM 330 CA ALA A 21 5.371 -0.414 -13.706 1.00 72.13 C ATOM 331 C ALA A 21 4.666 -1.752 -13.902 1.00 63.25 C ATOM 332 O ALA A 21 4.336 -2.437 -12.935 1.00 53.01 O ATOM 333 CB ALA A 21 4.351 0.696 -13.496 1.00 23.53 C ATOM 0 H ALA A 21 5.772 0.427 -15.584 1.00 63.25 H new ATOM 0 HA ALA A 21 5.998 -0.490 -12.818 1.00 72.13 H new ATOM 0 HB1 ALA A 21 3.716 0.450 -12.645 1.00 23.53 H new ATOM 0 HB2 ALA A 21 4.870 1.635 -13.302 1.00 23.53 H new ATOM 0 HB3 ALA A 21 3.736 0.799 -14.390 1.00 23.53 H new ATOM 339 N GLU A 22 4.439 -2.118 -15.160 1.00 43.53 N ATOM 340 CA GLU A 22 3.772 -3.374 -15.482 1.00 1.33 C ATOM 341 C GLU A 22 4.721 -4.555 -15.302 1.00 61.23 C ATOM 342 O GLU A 22 4.289 -5.680 -15.049 1.00 55.33 O ATOM 343 CB GLU A 22 3.244 -3.343 -16.917 1.00 75.43 C ATOM 344 CG GLU A 22 2.157 -4.370 -17.187 1.00 73.35 C ATOM 345 CD GLU A 22 1.336 -4.041 -18.420 1.00 23.05 C ATOM 346 OE1 GLU A 22 1.905 -4.054 -19.531 1.00 44.22 O ATOM 347 OE2 GLU A 22 0.126 -3.770 -18.272 1.00 62.54 O ATOM 0 H GLU A 22 4.707 -1.563 -15.972 1.00 43.53 H new ATOM 0 HA GLU A 22 2.933 -3.497 -14.797 1.00 1.33 H new ATOM 0 HB2 GLU A 22 2.853 -2.348 -17.130 1.00 75.43 H new ATOM 0 HB3 GLU A 22 4.073 -3.514 -17.604 1.00 75.43 H new ATOM 0 HG2 GLU A 22 2.613 -5.352 -17.310 1.00 73.35 H new ATOM 0 HG3 GLU A 22 1.497 -4.431 -16.322 1.00 73.35 H new ATOM 354 N ASP A 23 6.016 -4.292 -15.436 1.00 2.52 N ATOM 355 CA ASP A 23 7.027 -5.332 -15.288 1.00 45.23 C ATOM 356 C ASP A 23 7.753 -5.199 -13.953 1.00 44.42 C ATOM 357 O ASP A 23 8.963 -5.411 -13.868 1.00 60.03 O ATOM 358 CB ASP A 23 8.033 -5.262 -16.439 1.00 31.32 C ATOM 359 CG ASP A 23 8.635 -6.615 -16.764 1.00 20.10 C ATOM 360 OD1 ASP A 23 8.254 -7.607 -16.108 1.00 5.35 O ATOM 361 OD2 ASP A 23 9.488 -6.682 -17.674 1.00 75.14 O ATOM 0 H ASP A 23 6.391 -3.367 -15.647 1.00 2.52 H new ATOM 0 HA ASP A 23 6.524 -6.299 -15.313 1.00 45.23 H new ATOM 0 HB2 ASP A 23 7.539 -4.865 -17.326 1.00 31.32 H new ATOM 0 HB3 ASP A 23 8.830 -4.566 -16.179 1.00 31.32 H new ATOM 366 N VAL A 24 7.007 -4.844 -12.912 1.00 74.31 N ATOM 367 CA VAL A 24 7.579 -4.683 -11.581 1.00 14.42 C ATOM 368 C VAL A 24 7.803 -6.034 -10.911 1.00 41.32 C ATOM 369 O VAL A 24 8.713 -6.192 -10.098 1.00 15.21 O ATOM 370 CB VAL A 24 6.673 -3.821 -10.682 1.00 15.44 C ATOM 371 CG1 VAL A 24 6.646 -2.381 -11.173 1.00 75.54 C ATOM 372 CG2 VAL A 24 5.267 -4.401 -10.629 1.00 25.20 C ATOM 0 H VAL A 24 6.005 -4.662 -12.965 1.00 74.31 H new ATOM 0 HA VAL A 24 8.538 -4.180 -11.708 1.00 14.42 H new ATOM 0 HB VAL A 24 7.083 -3.827 -9.672 1.00 15.44 H new ATOM 0 HG11 VAL A 24 6.001 -1.788 -10.525 1.00 75.54 H new ATOM 0 HG12 VAL A 24 7.656 -1.971 -11.153 1.00 75.54 H new ATOM 0 HG13 VAL A 24 6.262 -2.351 -12.193 1.00 75.54 H new ATOM 0 HG21 VAL A 24 4.641 -3.779 -9.989 1.00 25.20 H new ATOM 0 HG22 VAL A 24 4.846 -4.427 -11.634 1.00 25.20 H new ATOM 0 HG23 VAL A 24 5.306 -5.413 -10.226 1.00 25.20 H new ATOM 382 N GLY A 25 6.967 -7.007 -11.260 1.00 21.13 N ATOM 383 CA GLY A 25 7.091 -8.333 -10.683 1.00 61.24 C ATOM 384 C GLY A 25 7.746 -9.318 -11.631 1.00 61.31 C ATOM 385 O GLY A 25 7.198 -9.633 -12.687 1.00 54.42 O ATOM 0 H GLY A 25 6.207 -6.901 -11.931 1.00 21.13 H new ATOM 0 HA2 GLY A 25 7.675 -8.273 -9.765 1.00 61.24 H new ATOM 0 HA3 GLY A 25 6.102 -8.700 -10.408 1.00 61.24 H new ATOM 389 N SER A 26 8.924 -9.806 -11.254 1.00 51.23 N ATOM 390 CA SER A 26 9.657 -10.757 -12.081 1.00 44.02 C ATOM 391 C SER A 26 9.594 -12.159 -11.483 1.00 10.02 C ATOM 392 O SER A 26 9.364 -12.325 -10.286 1.00 4.23 O ATOM 393 CB SER A 26 11.116 -10.319 -12.228 1.00 52.53 C ATOM 394 OG SER A 26 11.775 -11.069 -13.233 1.00 61.41 O ATOM 0 H SER A 26 9.391 -9.558 -10.381 1.00 51.23 H new ATOM 0 HA SER A 26 9.190 -10.779 -13.066 1.00 44.02 H new ATOM 0 HB2 SER A 26 11.157 -9.258 -12.476 1.00 52.53 H new ATOM 0 HB3 SER A 26 11.634 -10.445 -11.277 1.00 52.53 H new ATOM 0 HG SER A 26 12.705 -10.769 -13.308 1.00 61.41 H new ATOM 400 N ASN A 27 9.799 -13.165 -12.326 1.00 62.34 N ATOM 401 CA ASN A 27 9.765 -14.554 -11.882 1.00 70.02 C ATOM 402 C ASN A 27 11.082 -15.257 -12.194 1.00 25.53 C ATOM 403 O ASN A 27 11.789 -14.890 -13.133 1.00 12.23 O ATOM 404 CB ASN A 27 8.607 -15.297 -12.551 1.00 53.22 C ATOM 405 CG ASN A 27 7.322 -14.492 -12.543 1.00 14.35 C ATOM 406 OD1 ASN A 27 6.921 -13.951 -11.511 1.00 65.52 O ATOM 407 ND2 ASN A 27 6.668 -14.408 -13.696 1.00 21.25 N ATOM 0 H ASN A 27 9.990 -13.045 -13.321 1.00 62.34 H new ATOM 0 HA ASN A 27 9.617 -14.560 -10.802 1.00 70.02 H new ATOM 0 HB2 ASN A 27 8.877 -15.534 -13.580 1.00 53.22 H new ATOM 0 HB3 ASN A 27 8.442 -16.244 -12.038 1.00 53.22 H new ATOM 0 HD21 ASN A 27 5.797 -13.880 -13.751 1.00 21.25 H new ATOM 0 HD22 ASN A 27 7.036 -14.872 -14.526 1.00 21.25 H new ATOM 414 N LYS A 28 11.407 -16.272 -11.400 1.00 22.13 N ATOM 415 CA LYS A 28 12.638 -17.030 -11.590 1.00 44.32 C ATOM 416 C LYS A 28 12.741 -17.550 -13.020 1.00 61.23 C ATOM 417 O LYS A 28 13.516 -17.035 -13.825 1.00 4.35 O ATOM 418 CB LYS A 28 12.699 -18.199 -10.605 1.00 24.21 C ATOM 419 CG LYS A 28 12.763 -17.766 -9.150 1.00 72.44 C ATOM 420 CD LYS A 28 12.336 -18.886 -8.216 1.00 62.33 C ATOM 421 CE LYS A 28 12.181 -18.391 -6.787 1.00 12.14 C ATOM 422 NZ LYS A 28 11.466 -19.379 -5.932 1.00 25.03 N ATOM 0 H LYS A 28 10.834 -16.589 -10.618 1.00 22.13 H new ATOM 0 HA LYS A 28 13.479 -16.362 -11.403 1.00 44.32 H new ATOM 0 HB2 LYS A 28 11.822 -18.831 -10.749 1.00 24.21 H new ATOM 0 HB3 LYS A 28 13.573 -18.810 -10.832 1.00 24.21 H new ATOM 0 HG2 LYS A 28 13.779 -17.455 -8.906 1.00 72.44 H new ATOM 0 HG3 LYS A 28 12.119 -16.899 -8.999 1.00 72.44 H new ATOM 0 HD2 LYS A 28 11.392 -19.308 -8.560 1.00 62.33 H new ATOM 0 HD3 LYS A 28 13.074 -19.688 -8.246 1.00 62.33 H new ATOM 0 HE2 LYS A 28 13.165 -18.189 -6.364 1.00 12.14 H new ATOM 0 HE3 LYS A 28 11.635 -17.448 -6.787 1.00 12.14 H new ATOM 0 HZ1 LYS A 28 11.381 -19.004 -4.966 1.00 25.03 H new ATOM 0 HZ2 LYS A 28 10.517 -19.553 -6.321 1.00 25.03 H new ATOM 0 HZ3 LYS A 28 12.000 -20.271 -5.911 1.00 25.03 H new ATOM 436 N GLY A 29 11.952 -18.575 -13.331 1.00 4.42 N ATOM 437 CA GLY A 29 11.969 -19.146 -14.665 1.00 24.45 C ATOM 438 C GLY A 29 10.680 -18.894 -15.420 1.00 33.30 C ATOM 439 O GLY A 29 10.667 -18.872 -16.650 1.00 64.33 O ATOM 0 H GLY A 29 11.302 -19.020 -12.683 1.00 4.42 H new ATOM 0 HA2 GLY A 29 12.803 -18.725 -15.226 1.00 24.45 H new ATOM 0 HA3 GLY A 29 12.141 -20.220 -14.595 1.00 24.45 H new ATOM 443 N ALA A 30 9.591 -18.705 -14.682 1.00 32.01 N ATOM 444 CA ALA A 30 8.290 -18.453 -15.290 1.00 22.11 C ATOM 445 C ALA A 30 7.872 -19.610 -16.190 1.00 74.52 C ATOM 446 O ALA A 30 7.393 -19.400 -17.305 1.00 40.01 O ATOM 447 CB ALA A 30 8.319 -17.152 -16.079 1.00 24.25 C ATOM 0 H ALA A 30 9.584 -18.722 -13.662 1.00 32.01 H new ATOM 0 HA ALA A 30 7.554 -18.364 -14.491 1.00 22.11 H new ATOM 0 HB1 ALA A 30 7.341 -16.977 -16.527 1.00 24.25 H new ATOM 0 HB2 ALA A 30 8.565 -16.327 -15.411 1.00 24.25 H new ATOM 0 HB3 ALA A 30 9.072 -17.220 -16.865 1.00 24.25 H new ATOM 453 N ILE A 31 8.055 -20.832 -15.700 1.00 5.30 N ATOM 454 CA ILE A 31 7.696 -22.022 -16.461 1.00 2.21 C ATOM 455 C ILE A 31 6.238 -21.971 -16.905 1.00 43.12 C ATOM 456 O ILE A 31 5.869 -22.554 -17.925 1.00 21.32 O ATOM 457 CB ILE A 31 7.927 -23.305 -15.641 1.00 73.01 C ATOM 458 CG1 ILE A 31 7.118 -23.259 -14.343 1.00 21.10 C ATOM 459 CG2 ILE A 31 9.408 -23.484 -15.343 1.00 32.12 C ATOM 460 CD1 ILE A 31 7.258 -24.507 -13.500 1.00 32.14 C ATOM 0 H ILE A 31 8.450 -21.023 -14.779 1.00 5.30 H new ATOM 0 HA ILE A 31 8.340 -22.041 -17.340 1.00 2.21 H new ATOM 0 HB ILE A 31 7.589 -24.159 -16.227 1.00 73.01 H new ATOM 0 HG12 ILE A 31 7.435 -22.397 -13.757 1.00 21.10 H new ATOM 0 HG13 ILE A 31 6.066 -23.110 -14.585 1.00 21.10 H new ATOM 0 HG21 ILE A 31 9.555 -24.395 -14.763 1.00 32.12 H new ATOM 0 HG22 ILE A 31 9.961 -23.557 -16.279 1.00 32.12 H new ATOM 0 HG23 ILE A 31 9.770 -22.629 -14.773 1.00 32.12 H new ATOM 0 HD11 ILE A 31 6.658 -24.405 -12.596 1.00 32.14 H new ATOM 0 HD12 ILE A 31 6.913 -25.371 -14.069 1.00 32.14 H new ATOM 0 HD13 ILE A 31 8.304 -24.646 -13.227 1.00 32.14 H new ATOM 472 N ILE A 32 5.415 -21.268 -16.135 1.00 31.44 N ATOM 473 CA ILE A 32 3.998 -21.139 -16.451 1.00 11.34 C ATOM 474 C ILE A 32 3.771 -20.095 -17.539 1.00 73.21 C ATOM 475 O ILE A 32 2.961 -20.293 -18.444 1.00 62.12 O ATOM 476 CB ILE A 32 3.177 -20.753 -15.206 1.00 75.31 C ATOM 477 CG1 ILE A 32 3.382 -21.783 -14.093 1.00 62.14 C ATOM 478 CG2 ILE A 32 1.702 -20.636 -15.560 1.00 53.35 C ATOM 479 CD1 ILE A 32 2.841 -21.340 -12.752 1.00 43.31 C ATOM 0 H ILE A 32 5.705 -20.779 -15.288 1.00 31.44 H new ATOM 0 HA ILE A 32 3.664 -22.113 -16.809 1.00 11.34 H new ATOM 0 HB ILE A 32 3.523 -19.784 -14.847 1.00 75.31 H new ATOM 0 HG12 ILE A 32 2.899 -22.717 -14.380 1.00 62.14 H new ATOM 0 HG13 ILE A 32 4.447 -21.992 -13.995 1.00 62.14 H new ATOM 0 HG21 ILE A 32 1.135 -20.363 -14.670 1.00 53.35 H new ATOM 0 HG22 ILE A 32 1.571 -19.869 -16.324 1.00 53.35 H new ATOM 0 HG23 ILE A 32 1.342 -21.592 -15.940 1.00 53.35 H new ATOM 0 HD11 ILE A 32 3.021 -22.119 -12.011 1.00 43.31 H new ATOM 0 HD12 ILE A 32 3.342 -20.423 -12.443 1.00 43.31 H new ATOM 0 HD13 ILE A 32 1.769 -21.158 -12.834 1.00 43.31 H new ATOM 491 N GLY A 33 4.493 -18.983 -17.445 1.00 51.21 N ATOM 492 CA GLY A 33 4.357 -17.925 -18.429 1.00 50.31 C ATOM 493 C GLY A 33 5.592 -17.777 -19.296 1.00 75.31 C ATOM 494 O GLY A 33 6.573 -17.152 -18.891 1.00 73.23 O ATOM 0 H GLY A 33 5.170 -18.796 -16.705 1.00 51.21 H new ATOM 0 HA2 GLY A 33 3.495 -18.131 -19.063 1.00 50.31 H new ATOM 0 HA3 GLY A 33 4.160 -16.982 -17.919 1.00 50.31 H new ATOM 498 N LEU A 34 5.545 -18.355 -20.492 1.00 2.25 N ATOM 499 CA LEU A 34 6.670 -18.286 -21.418 1.00 73.24 C ATOM 500 C LEU A 34 6.849 -16.869 -21.954 1.00 33.15 C ATOM 501 O LEU A 34 7.955 -16.330 -21.953 1.00 62.44 O ATOM 502 CB LEU A 34 6.459 -19.259 -22.580 1.00 32.33 C ATOM 503 CG LEU A 34 7.727 -19.815 -23.228 1.00 61.32 C ATOM 504 CD1 LEU A 34 7.384 -20.940 -24.192 1.00 64.43 C ATOM 505 CD2 LEU A 34 8.488 -18.710 -23.945 1.00 4.31 C ATOM 0 H LEU A 34 4.741 -18.876 -20.842 1.00 2.25 H new ATOM 0 HA LEU A 34 7.573 -18.566 -20.875 1.00 73.24 H new ATOM 0 HB2 LEU A 34 5.861 -20.097 -22.222 1.00 32.33 H new ATOM 0 HB3 LEU A 34 5.873 -18.754 -23.349 1.00 32.33 H new ATOM 0 HG LEU A 34 8.366 -20.219 -22.443 1.00 61.32 H new ATOM 0 HD11 LEU A 34 8.299 -21.324 -24.644 1.00 64.43 H new ATOM 0 HD12 LEU A 34 6.882 -21.742 -23.651 1.00 64.43 H new ATOM 0 HD13 LEU A 34 6.725 -20.562 -24.973 1.00 64.43 H new ATOM 0 HD21 LEU A 34 9.388 -19.124 -24.400 1.00 4.31 H new ATOM 0 HD22 LEU A 34 7.856 -18.276 -24.720 1.00 4.31 H new ATOM 0 HD23 LEU A 34 8.767 -17.937 -23.229 1.00 4.31 H new ATOM 517 N MET A 35 5.752 -16.270 -22.407 1.00 23.40 N ATOM 518 CA MET A 35 5.788 -14.914 -22.942 1.00 21.15 C ATOM 519 C MET A 35 5.050 -13.947 -22.021 1.00 70.31 C ATOM 520 O MET A 35 3.936 -14.225 -21.577 1.00 73.35 O ATOM 521 CB MET A 35 5.169 -14.878 -24.340 1.00 45.23 C ATOM 522 CG MET A 35 6.145 -15.247 -25.446 1.00 40.20 C ATOM 523 SD MET A 35 5.530 -14.820 -27.086 1.00 75.33 S ATOM 524 CE MET A 35 6.334 -13.242 -27.350 1.00 11.22 C ATOM 0 H MET A 35 4.828 -16.702 -22.414 1.00 23.40 H new ATOM 0 HA MET A 35 6.831 -14.603 -23.006 1.00 21.15 H new ATOM 0 HB2 MET A 35 4.321 -15.563 -24.371 1.00 45.23 H new ATOM 0 HB3 MET A 35 4.778 -13.878 -24.530 1.00 45.23 H new ATOM 0 HG2 MET A 35 7.093 -14.737 -25.274 1.00 40.20 H new ATOM 0 HG3 MET A 35 6.347 -16.317 -25.405 1.00 40.20 H new ATOM 0 HE1 MET A 35 5.586 -12.490 -27.601 1.00 11.22 H new ATOM 0 HE2 MET A 35 6.857 -12.944 -26.442 1.00 11.22 H new ATOM 0 HE3 MET A 35 7.049 -13.330 -28.168 1.00 11.22 H new ATOM 534 N VAL A 36 5.678 -12.811 -21.737 1.00 44.24 N ATOM 535 CA VAL A 36 5.081 -11.803 -20.870 1.00 54.53 C ATOM 536 C VAL A 36 5.014 -10.448 -21.567 1.00 21.10 C ATOM 537 O VAL A 36 5.983 -10.007 -22.183 1.00 61.15 O ATOM 538 CB VAL A 36 5.870 -11.653 -19.556 1.00 73.30 C ATOM 539 CG1 VAL A 36 5.130 -10.740 -18.590 1.00 25.21 C ATOM 540 CG2 VAL A 36 6.121 -13.016 -18.928 1.00 51.03 C ATOM 0 H VAL A 36 6.601 -12.566 -22.095 1.00 44.24 H new ATOM 0 HA VAL A 36 4.070 -12.142 -20.641 1.00 54.53 H new ATOM 0 HB VAL A 36 6.835 -11.198 -19.781 1.00 73.30 H new ATOM 0 HG11 VAL A 36 5.703 -10.646 -17.667 1.00 25.21 H new ATOM 0 HG12 VAL A 36 5.006 -9.756 -19.042 1.00 25.21 H new ATOM 0 HG13 VAL A 36 4.150 -11.163 -18.368 1.00 25.21 H new ATOM 0 HG21 VAL A 36 6.680 -12.892 -18.000 1.00 51.03 H new ATOM 0 HG22 VAL A 36 5.168 -13.500 -18.716 1.00 51.03 H new ATOM 0 HG23 VAL A 36 6.696 -13.634 -19.618 1.00 51.03 H new ATOM 550 N GLY A 37 3.862 -9.791 -21.464 1.00 25.41 N ATOM 551 CA GLY A 37 3.690 -8.493 -22.089 1.00 5.13 C ATOM 552 C GLY A 37 4.619 -7.444 -21.510 1.00 14.51 C ATOM 553 O GLY A 37 4.874 -6.416 -22.137 1.00 72.52 O ATOM 0 H GLY A 37 3.045 -10.135 -20.959 1.00 25.41 H new ATOM 0 HA2 GLY A 37 3.870 -8.582 -23.160 1.00 5.13 H new ATOM 0 HA3 GLY A 37 2.657 -8.167 -21.965 1.00 5.13 H new ATOM 557 N GLY A 38 5.124 -7.701 -20.307 1.00 64.15 N ATOM 558 CA GLY A 38 6.022 -6.760 -19.663 1.00 63.53 C ATOM 559 C GLY A 38 7.327 -6.595 -20.417 1.00 52.14 C ATOM 560 O GLY A 38 8.024 -5.593 -20.254 1.00 72.25 O ATOM 0 H GLY A 38 4.927 -8.544 -19.767 1.00 64.15 H new ATOM 0 HA2 GLY A 38 5.529 -5.791 -19.579 1.00 63.53 H new ATOM 0 HA3 GLY A 38 6.232 -7.099 -18.649 1.00 63.53 H new ATOM 564 N VAL A 39 7.660 -7.581 -21.245 1.00 13.34 N ATOM 565 CA VAL A 39 8.890 -7.540 -22.026 1.00 72.23 C ATOM 566 C VAL A 39 8.590 -7.444 -23.518 1.00 60.30 C ATOM 567 O VAL A 39 9.286 -6.750 -24.259 1.00 1.12 O ATOM 568 CB VAL A 39 9.760 -8.784 -21.768 1.00 23.33 C ATOM 569 CG1 VAL A 39 10.415 -8.703 -20.397 1.00 40.52 C ATOM 570 CG2 VAL A 39 8.929 -10.052 -21.896 1.00 11.22 C ATOM 0 H VAL A 39 7.095 -8.417 -21.392 1.00 13.34 H new ATOM 0 HA VAL A 39 9.437 -6.652 -21.710 1.00 72.23 H new ATOM 0 HB VAL A 39 10.548 -8.816 -22.520 1.00 23.33 H new ATOM 0 HG11 VAL A 39 11.026 -9.591 -20.233 1.00 40.52 H new ATOM 0 HG12 VAL A 39 11.045 -7.815 -20.347 1.00 40.52 H new ATOM 0 HG13 VAL A 39 9.644 -8.645 -19.628 1.00 40.52 H new ATOM 0 HG21 VAL A 39 9.560 -10.921 -21.710 1.00 11.22 H new ATOM 0 HG22 VAL A 39 8.118 -10.031 -21.168 1.00 11.22 H new ATOM 0 HG23 VAL A 39 8.513 -10.114 -22.901 1.00 11.22 H new ATOM 580 N VAL A 40 7.548 -8.146 -23.953 1.00 64.21 N ATOM 581 CA VAL A 40 7.154 -8.139 -25.357 1.00 25.41 C ATOM 582 C VAL A 40 5.857 -7.364 -25.560 1.00 25.41 C ATOM 583 O VAL A 40 5.087 -7.167 -24.621 1.00 34.12 O ATOM 584 CB VAL A 40 6.974 -9.571 -25.896 1.00 42.22 C ATOM 585 CG1 VAL A 40 5.798 -10.254 -25.215 1.00 62.10 C ATOM 586 CG2 VAL A 40 6.789 -9.551 -27.406 1.00 34.40 C ATOM 0 H VAL A 40 6.962 -8.727 -23.353 1.00 64.21 H new ATOM 0 HA VAL A 40 7.956 -7.649 -25.909 1.00 25.41 H new ATOM 0 HB VAL A 40 7.874 -10.142 -25.670 1.00 42.22 H new ATOM 0 HG11 VAL A 40 5.686 -11.264 -25.609 1.00 62.10 H new ATOM 0 HG12 VAL A 40 5.977 -10.301 -24.141 1.00 62.10 H new ATOM 0 HG13 VAL A 40 4.887 -9.687 -25.407 1.00 62.10 H new ATOM 0 HG21 VAL A 40 6.663 -10.570 -27.771 1.00 34.40 H new ATOM 0 HG22 VAL A 40 5.905 -8.964 -27.657 1.00 34.40 H new ATOM 0 HG23 VAL A 40 7.666 -9.104 -27.874 1.00 34.40 H new