USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 290 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 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.357 X(o=-0.36,f=-0.015) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0248 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.641 K(o=-0.64,f=-3.6!) 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 1 N ASP A 1 3.167 -2.644 -2.233 1.00 73.24 N ATOM 2 CA ASP A 1 3.121 -2.642 -3.691 1.00 40.30 C ATOM 3 C ASP A 1 1.683 -2.739 -4.190 1.00 14.42 C ATOM 4 O ASP A 1 0.986 -3.717 -3.920 1.00 44.13 O ATOM 5 CB ASP A 1 3.947 -3.801 -4.250 1.00 61.14 C ATOM 6 CG ASP A 1 5.431 -3.494 -4.278 1.00 44.11 C ATOM 7 OD1 ASP A 1 5.789 -2.299 -4.335 1.00 43.43 O ATOM 8 OD2 ASP A 1 6.235 -4.449 -4.242 1.00 2.42 O ATOM 0 H1 ASP A 1 4.156 -2.577 -1.917 1.00 73.24 H new ATOM 0 H2 ASP A 1 2.631 -1.831 -1.868 1.00 73.24 H new ATOM 0 H3 ASP A 1 2.747 -3.525 -1.874 1.00 73.24 H new ATOM 0 HA ASP A 1 3.545 -1.701 -4.042 1.00 40.30 H new ATOM 0 HB2 ASP A 1 3.775 -4.691 -3.645 1.00 61.14 H new ATOM 0 HB3 ASP A 1 3.608 -4.031 -5.260 1.00 61.14 H new ATOM 13 N ALA A 2 1.244 -1.717 -4.918 1.00 10.34 N ATOM 14 CA ALA A 2 -0.111 -1.687 -5.455 1.00 22.24 C ATOM 15 C ALA A 2 -0.096 -1.553 -6.973 1.00 54.45 C ATOM 16 O ALA A 2 0.964 -1.417 -7.583 1.00 72.21 O ATOM 17 CB ALA A 2 -0.902 -0.548 -4.829 1.00 43.33 C ATOM 0 H ALA A 2 1.807 -0.899 -5.149 1.00 10.34 H new ATOM 0 HA ALA A 2 -0.596 -2.631 -5.205 1.00 22.24 H new ATOM 0 HB1 ALA A 2 -1.912 -0.538 -5.239 1.00 43.33 H new ATOM 0 HB2 ALA A 2 -0.950 -0.689 -3.749 1.00 43.33 H new ATOM 0 HB3 ALA A 2 -0.411 0.400 -5.049 1.00 43.33 H new ATOM 23 N GLU A 3 -1.280 -1.592 -7.578 1.00 1.32 N ATOM 24 CA GLU A 3 -1.401 -1.476 -9.026 1.00 54.42 C ATOM 25 C GLU A 3 -1.578 -0.018 -9.442 1.00 71.02 C ATOM 26 O GLU A 3 -2.281 0.747 -8.782 1.00 31.04 O ATOM 27 CB GLU A 3 -2.583 -2.308 -9.530 1.00 3.25 C ATOM 28 CG GLU A 3 -2.292 -3.797 -9.599 1.00 62.55 C ATOM 29 CD GLU A 3 -1.053 -4.112 -10.416 1.00 33.32 C ATOM 30 OE1 GLU A 3 0.056 -4.086 -9.843 1.00 63.31 O ATOM 31 OE2 GLU A 3 -1.193 -4.384 -11.626 1.00 72.43 O ATOM 0 H GLU A 3 -2.168 -1.703 -7.088 1.00 1.32 H new ATOM 0 HA GLU A 3 -0.482 -1.855 -9.473 1.00 54.42 H new ATOM 0 HB2 GLU A 3 -3.438 -2.143 -8.875 1.00 3.25 H new ATOM 0 HB3 GLU A 3 -2.868 -1.956 -10.521 1.00 3.25 H new ATOM 0 HG2 GLU A 3 -2.165 -4.186 -8.589 1.00 62.55 H new ATOM 0 HG3 GLU A 3 -3.149 -4.311 -10.033 1.00 62.55 H new ATOM 38 N PHE A 4 -0.934 0.359 -10.542 1.00 14.42 N ATOM 39 CA PHE A 4 -1.018 1.725 -11.046 1.00 53.21 C ATOM 40 C PHE A 4 -2.122 1.852 -12.092 1.00 31.10 C ATOM 41 O PHE A 4 -2.637 2.943 -12.338 1.00 21.14 O ATOM 42 CB PHE A 4 0.322 2.152 -11.648 1.00 51.32 C ATOM 43 CG PHE A 4 0.728 1.339 -12.844 1.00 25.24 C ATOM 44 CD1 PHE A 4 0.340 1.715 -14.119 1.00 54.41 C ATOM 45 CD2 PHE A 4 1.500 0.198 -12.692 1.00 31.01 C ATOM 46 CE1 PHE A 4 0.712 0.968 -15.221 1.00 12.15 C ATOM 47 CE2 PHE A 4 1.875 -0.553 -13.790 1.00 25.22 C ATOM 48 CZ PHE A 4 1.482 -0.167 -15.056 1.00 14.21 C ATOM 0 H PHE A 4 -0.349 -0.262 -11.101 1.00 14.42 H new ATOM 0 HA PHE A 4 -1.258 2.381 -10.209 1.00 53.21 H new ATOM 0 HB2 PHE A 4 0.264 3.202 -11.935 1.00 51.32 H new ATOM 0 HB3 PHE A 4 1.096 2.072 -10.885 1.00 51.32 H new ATOM 0 HD1 PHE A 4 -0.260 2.602 -14.254 1.00 54.41 H new ATOM 0 HD2 PHE A 4 1.812 -0.108 -11.704 1.00 31.01 H new ATOM 0 HE1 PHE A 4 0.401 1.271 -16.210 1.00 12.15 H new ATOM 0 HE2 PHE A 4 2.475 -1.441 -13.658 1.00 25.22 H new ATOM 0 HZ PHE A 4 1.776 -0.751 -15.916 1.00 14.21 H new ATOM 58 N ARG A 5 -2.480 0.728 -12.705 1.00 42.31 N ATOM 59 CA ARG A 5 -3.521 0.713 -13.726 1.00 3.02 C ATOM 60 C ARG A 5 -4.893 0.964 -13.107 1.00 43.10 C ATOM 61 O ARG A 5 -5.628 0.025 -12.801 1.00 15.33 O ATOM 62 CB ARG A 5 -3.520 -0.626 -14.465 1.00 71.31 C ATOM 63 CG ARG A 5 -2.176 -0.982 -15.080 1.00 55.23 C ATOM 64 CD ARG A 5 -2.140 -0.657 -16.565 1.00 74.14 C ATOM 65 NE ARG A 5 -3.172 -1.376 -17.308 1.00 61.22 N ATOM 66 CZ ARG A 5 -3.502 -1.097 -18.564 1.00 75.31 C ATOM 67 NH1 ARG A 5 -2.885 -0.120 -19.214 1.00 74.42 N ATOM 68 NH2 ARG A 5 -4.452 -1.797 -19.173 1.00 2.24 N ATOM 0 H ARG A 5 -2.065 -0.184 -12.512 1.00 42.31 H new ATOM 0 HA ARG A 5 -3.310 1.512 -14.436 1.00 3.02 H new ATOM 0 HB2 ARG A 5 -3.813 -1.414 -13.771 1.00 71.31 H new ATOM 0 HB3 ARG A 5 -4.274 -0.598 -15.252 1.00 71.31 H new ATOM 0 HG2 ARG A 5 -1.384 -0.436 -14.568 1.00 55.23 H new ATOM 0 HG3 ARG A 5 -1.977 -2.044 -14.934 1.00 55.23 H new ATOM 0 HD2 ARG A 5 -2.274 0.416 -16.705 1.00 74.14 H new ATOM 0 HD3 ARG A 5 -1.160 -0.911 -16.968 1.00 74.14 H new ATOM 0 HE ARG A 5 -3.666 -2.134 -16.837 1.00 61.22 H new ATOM 0 HH11 ARG A 5 -2.155 0.420 -18.750 1.00 74.42 H new ATOM 0 HH12 ARG A 5 -3.141 0.092 -20.178 1.00 74.42 H new ATOM 0 HH21 ARG A 5 -4.929 -2.549 -18.676 1.00 2.24 H new ATOM 0 HH22 ARG A 5 -4.705 -1.582 -20.138 1.00 2.24 H new ATOM 82 N HIS A 6 -5.230 2.237 -12.925 1.00 73.22 N ATOM 83 CA HIS A 6 -6.514 2.612 -12.343 1.00 30.42 C ATOM 84 C HIS A 6 -7.371 3.364 -13.356 1.00 53.11 C ATOM 85 O HIS A 6 -8.571 3.114 -13.476 1.00 2.31 O ATOM 86 CB HIS A 6 -6.301 3.473 -11.098 1.00 11.03 C ATOM 87 CG HIS A 6 -7.544 3.668 -10.284 1.00 64.34 C ATOM 88 ND1 HIS A 6 -7.669 3.226 -8.984 1.00 71.43 N ATOM 89 CD2 HIS A 6 -8.720 4.263 -10.593 1.00 65.30 C ATOM 90 CE1 HIS A 6 -8.869 3.539 -8.529 1.00 60.30 C ATOM 91 NE2 HIS A 6 -9.526 4.169 -9.486 1.00 12.24 N ATOM 0 H HIS A 6 -4.632 3.026 -13.172 1.00 73.22 H new ATOM 0 HA HIS A 6 -7.037 1.699 -12.059 1.00 30.42 H new ATOM 0 HB2 HIS A 6 -5.536 3.011 -10.473 1.00 11.03 H new ATOM 0 HB3 HIS A 6 -5.919 4.448 -11.401 1.00 11.03 H new ATOM 0 HD2 HIS A 6 -8.976 4.725 -11.535 1.00 65.30 H new ATOM 0 HE1 HIS A 6 -9.248 3.317 -7.542 1.00 60.30 H new ATOM 0 HE2 HIS A 6 -10.478 4.528 -9.414 1.00 12.24 H new ATOM 99 N ASP A 7 -6.748 4.286 -14.082 1.00 34.02 N ATOM 100 CA ASP A 7 -7.454 5.075 -15.085 1.00 31.11 C ATOM 101 C ASP A 7 -6.707 5.057 -16.415 1.00 3.13 C ATOM 102 O ASP A 7 -5.477 5.109 -16.448 1.00 13.51 O ATOM 103 CB ASP A 7 -7.627 6.516 -14.602 1.00 72.22 C ATOM 104 CG ASP A 7 -8.889 7.160 -15.142 1.00 71.42 C ATOM 105 OD1 ASP A 7 -9.864 6.425 -15.407 1.00 20.12 O ATOM 106 OD2 ASP A 7 -8.902 8.398 -15.299 1.00 53.22 O ATOM 0 H ASP A 7 -5.756 4.505 -13.995 1.00 34.02 H new ATOM 0 HA ASP A 7 -8.438 4.630 -15.235 1.00 31.11 H new ATOM 0 HB2 ASP A 7 -7.653 6.530 -13.512 1.00 72.22 H new ATOM 0 HB3 ASP A 7 -6.762 7.105 -14.908 1.00 72.22 H new ATOM 111 N SER A 8 -7.458 4.982 -17.509 1.00 24.21 N ATOM 112 CA SER A 8 -6.866 4.952 -18.841 1.00 71.04 C ATOM 113 C SER A 8 -6.225 6.294 -19.181 1.00 53.14 C ATOM 114 O SER A 8 -6.862 7.342 -19.082 1.00 73.10 O ATOM 115 CB SER A 8 -7.928 4.602 -19.886 1.00 24.51 C ATOM 116 OG SER A 8 -8.919 3.749 -19.339 1.00 51.43 O ATOM 0 H SER A 8 -8.477 4.941 -17.499 1.00 24.21 H new ATOM 0 HA SER A 8 -6.091 4.186 -18.850 1.00 71.04 H new ATOM 0 HB2 SER A 8 -8.394 5.515 -20.256 1.00 24.51 H new ATOM 0 HB3 SER A 8 -7.456 4.116 -20.740 1.00 24.51 H new ATOM 0 HG SER A 8 -9.587 3.541 -20.025 1.00 51.43 H new ATOM 122 N GLY A 9 -4.959 6.253 -19.584 1.00 4.24 N ATOM 123 CA GLY A 9 -4.251 7.471 -19.932 1.00 53.54 C ATOM 124 C GLY A 9 -4.605 7.970 -21.319 1.00 42.34 C ATOM 125 O GLY A 9 -5.350 8.939 -21.467 1.00 50.20 O ATOM 0 H GLY A 9 -4.411 5.398 -19.676 1.00 4.24 H new ATOM 0 HA2 GLY A 9 -4.484 8.245 -19.200 1.00 53.54 H new ATOM 0 HA3 GLY A 9 -3.177 7.292 -19.876 1.00 53.54 H new ATOM 129 N TYR A 10 -4.068 7.309 -22.339 1.00 31.13 N ATOM 130 CA TYR A 10 -4.328 7.693 -23.721 1.00 1.40 C ATOM 131 C TYR A 10 -3.881 6.598 -24.684 1.00 74.23 C ATOM 132 O TYR A 10 -3.241 5.627 -24.283 1.00 21.04 O ATOM 133 CB TYR A 10 -3.609 9.003 -24.052 1.00 34.42 C ATOM 134 CG TYR A 10 -4.294 9.814 -25.128 1.00 55.10 C ATOM 135 CD1 TYR A 10 -5.550 10.369 -24.914 1.00 35.43 C ATOM 136 CD2 TYR A 10 -3.687 10.026 -26.359 1.00 63.53 C ATOM 137 CE1 TYR A 10 -6.181 11.110 -25.894 1.00 43.12 C ATOM 138 CE2 TYR A 10 -4.309 10.767 -27.345 1.00 62.10 C ATOM 139 CZ TYR A 10 -5.556 11.307 -27.108 1.00 24.11 C ATOM 140 OH TYR A 10 -6.179 12.045 -28.088 1.00 32.22 O ATOM 0 H TYR A 10 -3.450 6.504 -22.234 1.00 31.13 H new ATOM 0 HA TYR A 10 -5.402 7.836 -23.836 1.00 1.40 H new ATOM 0 HB2 TYR A 10 -3.534 9.606 -23.147 1.00 34.42 H new ATOM 0 HB3 TYR A 10 -2.591 8.779 -24.370 1.00 34.42 H new ATOM 0 HD1 TYR A 10 -6.042 10.218 -23.964 1.00 35.43 H new ATOM 0 HD2 TYR A 10 -2.711 9.604 -26.549 1.00 63.53 H new ATOM 0 HE1 TYR A 10 -7.158 11.533 -25.711 1.00 43.12 H new ATOM 0 HE2 TYR A 10 -3.822 10.923 -28.296 1.00 62.10 H new ATOM 0 HH TYR A 10 -5.604 12.089 -28.880 1.00 32.22 H new ATOM 150 N GLU A 11 -4.225 6.763 -25.958 1.00 22.31 N ATOM 151 CA GLU A 11 -3.860 5.788 -26.979 1.00 62.02 C ATOM 152 C GLU A 11 -2.406 5.967 -27.407 1.00 50.03 C ATOM 153 O GLU A 11 -1.846 5.126 -28.111 1.00 54.33 O ATOM 154 CB GLU A 11 -4.781 5.920 -28.194 1.00 64.10 C ATOM 155 CG GLU A 11 -4.742 7.294 -28.840 1.00 53.54 C ATOM 156 CD GLU A 11 -4.023 7.292 -30.175 1.00 64.31 C ATOM 157 OE1 GLU A 11 -4.629 6.852 -31.174 1.00 61.34 O ATOM 158 OE2 GLU A 11 -2.854 7.729 -30.220 1.00 61.25 O ATOM 0 H GLU A 11 -4.755 7.562 -26.307 1.00 22.31 H new ATOM 0 HA GLU A 11 -3.975 4.792 -26.552 1.00 62.02 H new ATOM 0 HB2 GLU A 11 -4.501 5.171 -28.935 1.00 64.10 H new ATOM 0 HB3 GLU A 11 -5.804 5.700 -27.890 1.00 64.10 H new ATOM 0 HG2 GLU A 11 -5.761 7.654 -28.981 1.00 53.54 H new ATOM 0 HG3 GLU A 11 -4.247 7.994 -28.166 1.00 53.54 H new ATOM 165 N VAL A 12 -1.800 7.069 -26.977 1.00 51.33 N ATOM 166 CA VAL A 12 -0.412 7.360 -27.315 1.00 23.31 C ATOM 167 C VAL A 12 0.492 6.175 -26.992 1.00 73.11 C ATOM 168 O VAL A 12 0.670 5.815 -25.828 1.00 34.20 O ATOM 169 CB VAL A 12 0.101 8.602 -26.562 1.00 72.03 C ATOM 170 CG1 VAL A 12 -0.125 8.451 -25.066 1.00 24.43 C ATOM 171 CG2 VAL A 12 1.572 8.839 -26.867 1.00 2.51 C ATOM 0 H VAL A 12 -2.249 7.775 -26.394 1.00 51.33 H new ATOM 0 HA VAL A 12 -0.382 7.556 -28.387 1.00 23.31 H new ATOM 0 HB VAL A 12 -0.462 9.471 -26.903 1.00 72.03 H new ATOM 0 HG11 VAL A 12 0.244 9.338 -24.551 1.00 24.43 H new ATOM 0 HG12 VAL A 12 -1.191 8.334 -24.869 1.00 24.43 H new ATOM 0 HG13 VAL A 12 0.410 7.573 -24.704 1.00 24.43 H new ATOM 0 HG21 VAL A 12 1.918 9.720 -26.327 1.00 2.51 H new ATOM 0 HG22 VAL A 12 2.153 7.971 -26.555 1.00 2.51 H new ATOM 0 HG23 VAL A 12 1.701 8.996 -27.938 1.00 2.51 H new ATOM 181 N HIS A 13 1.061 5.572 -28.031 1.00 23.32 N ATOM 182 CA HIS A 13 1.948 4.427 -27.858 1.00 24.10 C ATOM 183 C HIS A 13 3.196 4.820 -27.073 1.00 1.02 C ATOM 184 O HIS A 13 3.858 3.972 -26.473 1.00 72.14 O ATOM 185 CB HIS A 13 2.347 3.854 -29.218 1.00 61.13 C ATOM 186 CG HIS A 13 1.375 2.848 -29.753 1.00 21.54 C ATOM 187 ND1 HIS A 13 1.755 1.603 -30.208 1.00 72.32 N ATOM 188 CD2 HIS A 13 0.031 2.907 -29.901 1.00 20.11 C ATOM 189 CE1 HIS A 13 0.687 0.941 -30.615 1.00 74.43 C ATOM 190 NE2 HIS A 13 -0.373 1.710 -30.439 1.00 64.21 N ATOM 0 H HIS A 13 0.924 5.857 -29.001 1.00 23.32 H new ATOM 0 HA HIS A 13 1.410 3.665 -27.294 1.00 24.10 H new ATOM 0 HB2 HIS A 13 2.442 4.671 -29.933 1.00 61.13 H new ATOM 0 HB3 HIS A 13 3.329 3.389 -29.133 1.00 61.13 H new ATOM 0 HD2 HIS A 13 -0.606 3.741 -29.644 1.00 20.11 H new ATOM 0 HE1 HIS A 13 0.681 -0.059 -31.023 1.00 74.43 H new ATOM 0 HE2 HIS A 13 -1.334 1.456 -30.666 1.00 64.21 H new ATOM 198 N HIS A 14 3.512 6.111 -27.081 1.00 43.11 N ATOM 199 CA HIS A 14 4.681 6.617 -26.370 1.00 21.43 C ATOM 200 C HIS A 14 4.562 6.351 -24.872 1.00 1.31 C ATOM 201 O HIS A 14 5.555 6.386 -24.146 1.00 62.30 O ATOM 202 CB HIS A 14 4.849 8.115 -26.622 1.00 45.13 C ATOM 203 CG HIS A 14 6.266 8.587 -26.503 1.00 51.10 C ATOM 204 ND1 HIS A 14 7.186 8.471 -27.523 1.00 43.02 N ATOM 205 CD2 HIS A 14 6.918 9.181 -25.476 1.00 33.20 C ATOM 206 CE1 HIS A 14 8.343 8.971 -27.128 1.00 44.23 C ATOM 207 NE2 HIS A 14 8.207 9.409 -25.890 1.00 1.14 N ATOM 0 H HIS A 14 2.975 6.826 -27.572 1.00 43.11 H new ATOM 0 HA HIS A 14 5.560 6.093 -26.746 1.00 21.43 H new ATOM 0 HB2 HIS A 14 4.479 8.351 -27.620 1.00 45.13 H new ATOM 0 HB3 HIS A 14 4.230 8.666 -25.914 1.00 45.13 H new ATOM 0 HD2 HIS A 14 6.502 9.429 -24.511 1.00 33.20 H new ATOM 0 HE1 HIS A 14 9.247 9.014 -27.718 1.00 44.23 H new ATOM 0 HE2 HIS A 14 8.940 9.846 -25.332 1.00 1.14 H new ATOM 215 N GLN A 15 3.341 6.088 -24.418 1.00 22.14 N ATOM 216 CA GLN A 15 3.093 5.819 -23.006 1.00 64.42 C ATOM 217 C GLN A 15 3.560 4.416 -22.629 1.00 43.44 C ATOM 218 O GLN A 15 3.546 4.039 -21.457 1.00 54.35 O ATOM 219 CB GLN A 15 1.605 5.976 -22.689 1.00 24.13 C ATOM 220 CG GLN A 15 0.799 4.706 -22.909 1.00 53.43 C ATOM 221 CD GLN A 15 -0.696 4.961 -22.932 1.00 24.05 C ATOM 222 OE1 GLN A 15 -1.144 6.102 -22.820 1.00 53.33 O ATOM 223 NE2 GLN A 15 -1.476 3.896 -23.076 1.00 3.10 N ATOM 0 H GLN A 15 2.509 6.055 -25.007 1.00 22.14 H new ATOM 0 HA GLN A 15 3.661 6.541 -22.419 1.00 64.42 H new ATOM 0 HB2 GLN A 15 1.494 6.292 -21.652 1.00 24.13 H new ATOM 0 HB3 GLN A 15 1.192 6.771 -23.310 1.00 24.13 H new ATOM 0 HG2 GLN A 15 1.100 4.247 -23.851 1.00 53.43 H new ATOM 0 HG3 GLN A 15 1.030 3.992 -22.119 1.00 53.43 H new ATOM 0 HE21 GLN A 15 -1.061 2.968 -23.165 1.00 3.10 H new ATOM 0 HE22 GLN A 15 -2.490 4.006 -23.097 1.00 3.10 H new ATOM 232 N LYS A 16 3.974 3.647 -23.631 1.00 4.24 N ATOM 233 CA LYS A 16 4.447 2.286 -23.406 1.00 11.34 C ATOM 234 C LYS A 16 5.519 2.255 -22.321 1.00 61.11 C ATOM 235 O LYS A 16 5.722 1.233 -21.663 1.00 52.34 O ATOM 236 CB LYS A 16 5.002 1.696 -24.704 1.00 1.02 C ATOM 237 CG LYS A 16 5.176 0.188 -24.661 1.00 30.33 C ATOM 238 CD LYS A 16 6.551 -0.201 -24.144 1.00 42.52 C ATOM 239 CE LYS A 16 6.484 -1.429 -23.250 1.00 65.55 C ATOM 240 NZ LYS A 16 6.182 -2.664 -24.027 1.00 12.15 N ATOM 0 H LYS A 16 3.991 3.943 -24.607 1.00 4.24 H new ATOM 0 HA LYS A 16 3.601 1.684 -23.073 1.00 11.34 H new ATOM 0 HB2 LYS A 16 4.333 1.953 -25.525 1.00 1.02 H new ATOM 0 HB3 LYS A 16 5.965 2.158 -24.921 1.00 1.02 H new ATOM 0 HG2 LYS A 16 4.409 -0.249 -24.022 1.00 30.33 H new ATOM 0 HG3 LYS A 16 5.032 -0.224 -25.660 1.00 30.33 H new ATOM 0 HD2 LYS A 16 7.215 -0.398 -24.986 1.00 42.52 H new ATOM 0 HD3 LYS A 16 6.981 0.632 -23.588 1.00 42.52 H new ATOM 0 HE2 LYS A 16 7.433 -1.551 -22.728 1.00 65.55 H new ATOM 0 HE3 LYS A 16 5.718 -1.283 -22.488 1.00 65.55 H new ATOM 0 HZ1 LYS A 16 6.145 -3.479 -23.382 1.00 12.15 H new ATOM 0 HZ2 LYS A 16 5.264 -2.558 -24.505 1.00 12.15 H new ATOM 0 HZ3 LYS A 16 6.926 -2.818 -24.737 1.00 12.15 H new ATOM 254 N LEU A 17 6.202 3.380 -22.138 1.00 62.54 N ATOM 255 CA LEU A 17 7.253 3.481 -21.132 1.00 2.42 C ATOM 256 C LEU A 17 6.714 3.143 -19.746 1.00 22.34 C ATOM 257 O LEU A 17 7.474 2.803 -18.838 1.00 40.14 O ATOM 258 CB LEU A 17 7.850 4.890 -21.129 1.00 54.05 C ATOM 259 CG LEU A 17 8.519 5.333 -19.828 1.00 41.32 C ATOM 260 CD1 LEU A 17 9.663 6.293 -20.116 1.00 40.04 C ATOM 261 CD2 LEU A 17 7.502 5.977 -18.897 1.00 51.24 C ATOM 0 H LEU A 17 6.047 4.234 -22.673 1.00 62.54 H new ATOM 0 HA LEU A 17 8.033 2.763 -21.384 1.00 2.42 H new ATOM 0 HB2 LEU A 17 8.585 4.953 -21.932 1.00 54.05 H new ATOM 0 HB3 LEU A 17 7.057 5.599 -21.366 1.00 54.05 H new ATOM 0 HG LEU A 17 8.927 4.451 -19.334 1.00 41.32 H new ATOM 0 HD11 LEU A 17 10.127 6.598 -19.178 1.00 40.04 H new ATOM 0 HD12 LEU A 17 10.404 5.798 -20.744 1.00 40.04 H new ATOM 0 HD13 LEU A 17 9.279 7.172 -20.633 1.00 40.04 H new ATOM 0 HD21 LEU A 17 7.996 6.286 -17.976 1.00 51.24 H new ATOM 0 HD22 LEU A 17 7.064 6.848 -19.384 1.00 51.24 H new ATOM 0 HD23 LEU A 17 6.716 5.258 -18.664 1.00 51.24 H new ATOM 273 N VAL A 18 5.397 3.236 -19.589 1.00 64.43 N ATOM 274 CA VAL A 18 4.756 2.936 -18.315 1.00 32.12 C ATOM 275 C VAL A 18 5.108 1.531 -17.839 1.00 71.12 C ATOM 276 O VAL A 18 4.994 1.218 -16.654 1.00 14.11 O ATOM 277 CB VAL A 18 3.224 3.064 -18.414 1.00 21.32 C ATOM 278 CG1 VAL A 18 2.676 2.118 -19.472 1.00 5.10 C ATOM 279 CG2 VAL A 18 2.579 2.796 -17.062 1.00 61.34 C ATOM 0 H VAL A 18 4.754 3.517 -20.329 1.00 64.43 H new ATOM 0 HA VAL A 18 5.129 3.664 -17.594 1.00 32.12 H new ATOM 0 HB VAL A 18 2.980 4.084 -18.712 1.00 21.32 H new ATOM 0 HG11 VAL A 18 1.592 2.223 -19.527 1.00 5.10 H new ATOM 0 HG12 VAL A 18 3.114 2.362 -20.440 1.00 5.10 H new ATOM 0 HG13 VAL A 18 2.928 1.091 -19.208 1.00 5.10 H new ATOM 0 HG21 VAL A 18 1.497 2.891 -17.150 1.00 61.34 H new ATOM 0 HG22 VAL A 18 2.830 1.788 -16.733 1.00 61.34 H new ATOM 0 HG23 VAL A 18 2.948 3.518 -16.333 1.00 61.34 H new ATOM 289 N PHE A 19 5.537 0.687 -18.772 1.00 25.14 N ATOM 290 CA PHE A 19 5.906 -0.686 -18.448 1.00 65.32 C ATOM 291 C PHE A 19 6.863 -0.727 -17.260 1.00 35.14 C ATOM 292 O PHE A 19 6.880 -1.692 -16.495 1.00 53.01 O ATOM 293 CB PHE A 19 6.552 -1.362 -19.660 1.00 31.23 C ATOM 294 CG PHE A 19 8.008 -1.033 -19.824 1.00 61.25 C ATOM 295 CD1 PHE A 19 8.403 0.221 -20.260 1.00 5.54 C ATOM 296 CD2 PHE A 19 8.982 -1.978 -19.544 1.00 34.32 C ATOM 297 CE1 PHE A 19 9.743 0.526 -20.413 1.00 12.41 C ATOM 298 CE2 PHE A 19 10.323 -1.679 -19.695 1.00 35.02 C ATOM 299 CZ PHE A 19 10.703 -0.425 -20.129 1.00 5.51 C ATOM 0 H PHE A 19 5.638 0.930 -19.758 1.00 25.14 H new ATOM 0 HA PHE A 19 4.998 -1.226 -18.179 1.00 65.32 H new ATOM 0 HB2 PHE A 19 6.440 -2.442 -19.566 1.00 31.23 H new ATOM 0 HB3 PHE A 19 6.016 -1.063 -20.561 1.00 31.23 H new ATOM 0 HD1 PHE A 19 7.656 0.969 -20.483 1.00 5.54 H new ATOM 0 HD2 PHE A 19 8.690 -2.960 -19.204 1.00 34.32 H new ATOM 0 HE1 PHE A 19 10.038 1.507 -20.754 1.00 12.41 H new ATOM 0 HE2 PHE A 19 11.072 -2.425 -19.474 1.00 35.02 H new ATOM 0 HZ PHE A 19 11.750 -0.188 -20.246 1.00 5.51 H new ATOM 309 N PHE A 20 7.658 0.327 -17.111 1.00 54.31 N ATOM 310 CA PHE A 20 8.618 0.413 -16.017 1.00 61.52 C ATOM 311 C PHE A 20 7.940 0.149 -14.676 1.00 72.41 C ATOM 312 O PHE A 20 8.563 -0.353 -13.741 1.00 44.12 O ATOM 313 CB PHE A 20 9.285 1.790 -16.002 1.00 20.50 C ATOM 314 CG PHE A 20 8.496 2.830 -15.259 1.00 71.42 C ATOM 315 CD1 PHE A 20 7.261 3.247 -15.728 1.00 41.45 C ATOM 316 CD2 PHE A 20 8.989 3.390 -14.092 1.00 24.31 C ATOM 317 CE1 PHE A 20 6.532 4.204 -15.047 1.00 42.02 C ATOM 318 CE2 PHE A 20 8.265 4.346 -13.406 1.00 51.32 C ATOM 319 CZ PHE A 20 7.035 4.755 -13.885 1.00 64.10 C ATOM 0 H PHE A 20 7.656 1.134 -17.735 1.00 54.31 H new ATOM 0 HA PHE A 20 9.380 -0.350 -16.175 1.00 61.52 H new ATOM 0 HB2 PHE A 20 10.272 1.702 -15.549 1.00 20.50 H new ATOM 0 HB3 PHE A 20 9.435 2.124 -17.029 1.00 20.50 H new ATOM 0 HD1 PHE A 20 6.863 2.819 -16.636 1.00 41.45 H new ATOM 0 HD2 PHE A 20 9.951 3.076 -13.714 1.00 24.31 H new ATOM 0 HE1 PHE A 20 5.570 4.520 -15.423 1.00 42.02 H new ATOM 0 HE2 PHE A 20 8.660 4.773 -12.496 1.00 51.32 H new ATOM 0 HZ PHE A 20 6.468 5.504 -13.352 1.00 64.10 H new ATOM 329 N ALA A 21 6.659 0.491 -14.590 1.00 74.13 N ATOM 330 CA ALA A 21 5.895 0.290 -13.365 1.00 54.23 C ATOM 331 C ALA A 21 5.268 -1.100 -13.331 1.00 0.34 C ATOM 332 O ALA A 21 5.047 -1.664 -12.260 1.00 12.44 O ATOM 333 CB ALA A 21 4.820 1.359 -13.232 1.00 40.13 C ATOM 0 H ALA A 21 6.128 0.909 -15.354 1.00 74.13 H new ATOM 0 HA ALA A 21 6.580 0.372 -12.521 1.00 54.23 H new ATOM 0 HB1 ALA A 21 4.257 1.197 -12.313 1.00 40.13 H new ATOM 0 HB2 ALA A 21 5.287 2.343 -13.202 1.00 40.13 H new ATOM 0 HB3 ALA A 21 4.144 1.304 -14.086 1.00 40.13 H new ATOM 339 N GLU A 22 4.984 -1.645 -14.509 1.00 71.41 N ATOM 340 CA GLU A 22 4.381 -2.969 -14.612 1.00 21.13 C ATOM 341 C GLU A 22 5.430 -4.061 -14.424 1.00 5.12 C ATOM 342 O GLU A 22 5.103 -5.203 -14.101 1.00 53.03 O ATOM 343 CB GLU A 22 3.692 -3.136 -15.968 1.00 23.53 C ATOM 344 CG GLU A 22 2.629 -4.222 -15.980 1.00 51.35 C ATOM 345 CD GLU A 22 1.760 -4.173 -17.222 1.00 42.24 C ATOM 346 OE1 GLU A 22 1.633 -3.080 -17.814 1.00 31.12 O ATOM 347 OE2 GLU A 22 1.208 -5.226 -17.603 1.00 32.04 O ATOM 0 H GLU A 22 5.161 -1.191 -15.405 1.00 71.41 H new ATOM 0 HA GLU A 22 3.637 -3.064 -13.821 1.00 21.13 H new ATOM 0 HB2 GLU A 22 3.235 -2.188 -16.253 1.00 23.53 H new ATOM 0 HB3 GLU A 22 4.444 -3.367 -16.722 1.00 23.53 H new ATOM 0 HG2 GLU A 22 3.111 -5.198 -15.916 1.00 51.35 H new ATOM 0 HG3 GLU A 22 1.999 -4.119 -15.096 1.00 51.35 H new ATOM 354 N ASP A 23 6.693 -3.701 -14.629 1.00 32.35 N ATOM 355 CA ASP A 23 7.791 -4.649 -14.482 1.00 23.14 C ATOM 356 C ASP A 23 8.471 -4.487 -13.125 1.00 70.25 C ATOM 357 O ASP A 23 9.677 -4.698 -12.994 1.00 72.25 O ATOM 358 CB ASP A 23 8.812 -4.457 -15.604 1.00 24.01 C ATOM 359 CG ASP A 23 9.394 -5.771 -16.088 1.00 42.54 C ATOM 360 OD1 ASP A 23 8.607 -6.677 -16.431 1.00 51.13 O ATOM 361 OD2 ASP A 23 10.637 -5.892 -16.124 1.00 33.41 O ATOM 0 H ASP A 23 6.981 -2.760 -14.897 1.00 32.35 H new ATOM 0 HA ASP A 23 7.380 -5.656 -14.544 1.00 23.14 H new ATOM 0 HB2 ASP A 23 8.337 -3.944 -16.440 1.00 24.01 H new ATOM 0 HB3 ASP A 23 9.618 -3.814 -15.252 1.00 24.01 H new ATOM 366 N VAL A 24 7.689 -4.110 -12.119 1.00 23.14 N ATOM 367 CA VAL A 24 8.215 -3.920 -10.772 1.00 43.42 C ATOM 368 C VAL A 24 8.399 -5.255 -10.060 1.00 15.02 C ATOM 369 O VAL A 24 9.225 -5.381 -9.157 1.00 41.24 O ATOM 370 CB VAL A 24 7.289 -3.023 -9.929 1.00 73.42 C ATOM 371 CG1 VAL A 24 7.307 -1.595 -10.452 1.00 2.04 C ATOM 372 CG2 VAL A 24 5.873 -3.579 -9.922 1.00 74.03 C ATOM 0 H VAL A 24 6.689 -3.930 -12.211 1.00 23.14 H new ATOM 0 HA VAL A 24 9.184 -3.432 -10.877 1.00 43.42 H new ATOM 0 HB VAL A 24 7.657 -3.013 -8.903 1.00 73.42 H new ATOM 0 HG11 VAL A 24 6.647 -0.976 -9.844 1.00 2.04 H new ATOM 0 HG12 VAL A 24 8.322 -1.202 -10.401 1.00 2.04 H new ATOM 0 HG13 VAL A 24 6.965 -1.582 -11.487 1.00 2.04 H new ATOM 0 HG21 VAL A 24 5.232 -2.933 -9.322 1.00 74.03 H new ATOM 0 HG22 VAL A 24 5.493 -3.620 -10.943 1.00 74.03 H new ATOM 0 HG23 VAL A 24 5.878 -4.582 -9.496 1.00 74.03 H new ATOM 382 N GLY A 25 7.621 -6.252 -10.473 1.00 11.54 N ATOM 383 CA GLY A 25 7.713 -7.565 -9.863 1.00 71.43 C ATOM 384 C GLY A 25 8.443 -8.562 -10.742 1.00 4.24 C ATOM 385 O GLY A 25 8.056 -8.791 -11.887 1.00 50.54 O ATOM 0 H GLY A 25 6.929 -6.173 -11.219 1.00 11.54 H new ATOM 0 HA2 GLY A 25 8.229 -7.483 -8.906 1.00 71.43 H new ATOM 0 HA3 GLY A 25 6.710 -7.936 -9.653 1.00 71.43 H new ATOM 389 N SER A 26 9.505 -9.155 -10.204 1.00 75.34 N ATOM 390 CA SER A 26 10.295 -10.129 -10.949 1.00 54.32 C ATOM 391 C SER A 26 9.859 -11.552 -10.614 1.00 65.10 C ATOM 392 O SER A 26 9.340 -11.815 -9.530 1.00 52.14 O ATOM 393 CB SER A 26 11.783 -9.952 -10.641 1.00 33.30 C ATOM 394 OG SER A 26 12.280 -8.749 -11.199 1.00 51.54 O ATOM 0 H SER A 26 9.838 -8.978 -9.256 1.00 75.34 H new ATOM 0 HA SER A 26 10.129 -9.958 -12.013 1.00 54.32 H new ATOM 0 HB2 SER A 26 11.936 -9.946 -9.562 1.00 33.30 H new ATOM 0 HB3 SER A 26 12.343 -10.799 -11.038 1.00 33.30 H new ATOM 0 HG SER A 26 13.232 -8.659 -10.986 1.00 51.54 H new ATOM 400 N ASN A 27 10.076 -12.467 -11.553 1.00 62.14 N ATOM 401 CA ASN A 27 9.706 -13.864 -11.359 1.00 63.41 C ATOM 402 C ASN A 27 10.943 -14.728 -11.129 1.00 41.41 C ATOM 403 O ASN A 27 12.073 -14.244 -11.198 1.00 63.13 O ATOM 404 CB ASN A 27 8.928 -14.381 -12.571 1.00 44.12 C ATOM 405 CG ASN A 27 7.510 -13.845 -12.619 1.00 65.22 C ATOM 406 OD1 ASN A 27 6.640 -14.294 -11.873 1.00 40.11 O ATOM 407 ND2 ASN A 27 7.272 -12.881 -13.500 1.00 41.42 N ATOM 0 H ASN A 27 10.506 -12.266 -12.456 1.00 62.14 H new ATOM 0 HA ASN A 27 9.071 -13.926 -10.475 1.00 63.41 H new ATOM 0 HB2 ASN A 27 9.452 -14.097 -13.484 1.00 44.12 H new ATOM 0 HB3 ASN A 27 8.901 -15.470 -12.544 1.00 44.12 H new ATOM 0 HD21 ASN A 27 6.337 -12.482 -13.579 1.00 41.42 H new ATOM 0 HD22 ASN A 27 8.024 -12.540 -14.098 1.00 41.42 H new ATOM 414 N LYS A 28 10.721 -16.009 -10.856 1.00 1.34 N ATOM 415 CA LYS A 28 11.816 -16.942 -10.617 1.00 10.41 C ATOM 416 C LYS A 28 11.954 -17.926 -11.774 1.00 34.44 C ATOM 417 O LYS A 28 13.042 -18.433 -12.044 1.00 55.12 O ATOM 418 CB LYS A 28 11.589 -17.703 -9.309 1.00 74.11 C ATOM 419 CG LYS A 28 12.175 -17.009 -8.092 1.00 33.44 C ATOM 420 CD LYS A 28 12.052 -17.871 -6.846 1.00 13.21 C ATOM 421 CE LYS A 28 10.602 -18.012 -6.407 1.00 63.41 C ATOM 422 NZ LYS A 28 10.482 -18.749 -5.118 1.00 64.25 N ATOM 0 H LYS A 28 9.792 -16.425 -10.795 1.00 1.34 H new ATOM 0 HA LYS A 28 12.739 -16.368 -10.540 1.00 10.41 H new ATOM 0 HB2 LYS A 28 10.518 -17.839 -9.159 1.00 74.11 H new ATOM 0 HB3 LYS A 28 12.027 -18.697 -9.396 1.00 74.11 H new ATOM 0 HG2 LYS A 28 13.225 -16.778 -8.274 1.00 33.44 H new ATOM 0 HG3 LYS A 28 11.663 -16.060 -7.931 1.00 33.44 H new ATOM 0 HD2 LYS A 28 12.472 -18.858 -7.042 1.00 13.21 H new ATOM 0 HD3 LYS A 28 12.637 -17.431 -6.038 1.00 13.21 H new ATOM 0 HE2 LYS A 28 10.156 -17.023 -6.303 1.00 63.41 H new ATOM 0 HE3 LYS A 28 10.038 -18.536 -7.179 1.00 63.41 H new ATOM 0 HZ1 LYS A 28 9.479 -18.824 -4.853 1.00 64.25 H new ATOM 0 HZ2 LYS A 28 10.884 -19.702 -5.224 1.00 64.25 H new ATOM 0 HZ3 LYS A 28 10.999 -18.236 -4.375 1.00 64.25 H new ATOM 436 N GLY A 29 10.843 -18.192 -12.454 1.00 74.32 N ATOM 437 CA GLY A 29 10.862 -19.114 -13.575 1.00 32.44 C ATOM 438 C GLY A 29 9.873 -18.732 -14.657 1.00 55.34 C ATOM 439 O GLY A 29 10.239 -18.604 -15.825 1.00 70.02 O ATOM 0 H GLY A 29 9.930 -17.786 -12.249 1.00 74.32 H new ATOM 0 HA2 GLY A 29 11.866 -19.145 -13.999 1.00 32.44 H new ATOM 0 HA3 GLY A 29 10.636 -20.119 -13.219 1.00 32.44 H new ATOM 443 N ALA A 30 8.614 -18.550 -14.270 1.00 4.21 N ATOM 444 CA ALA A 30 7.569 -18.179 -15.216 1.00 65.32 C ATOM 445 C ALA A 30 7.472 -19.194 -16.351 1.00 14.43 C ATOM 446 O ALA A 30 7.248 -18.828 -17.505 1.00 53.20 O ATOM 447 CB ALA A 30 7.830 -16.787 -15.772 1.00 11.14 C ATOM 0 H ALA A 30 8.293 -18.654 -13.307 1.00 4.21 H new ATOM 0 HA ALA A 30 6.617 -18.173 -14.685 1.00 65.32 H new ATOM 0 HB1 ALA A 30 7.042 -16.523 -16.477 1.00 11.14 H new ATOM 0 HB2 ALA A 30 7.843 -16.065 -14.955 1.00 11.14 H new ATOM 0 HB3 ALA A 30 8.793 -16.774 -16.283 1.00 11.14 H new ATOM 453 N ILE A 31 7.641 -20.468 -16.015 1.00 43.10 N ATOM 454 CA ILE A 31 7.571 -21.534 -17.006 1.00 64.33 C ATOM 455 C ILE A 31 6.199 -21.580 -17.669 1.00 51.52 C ATOM 456 O ILE A 31 6.061 -22.039 -18.803 1.00 43.25 O ATOM 457 CB ILE A 31 7.871 -22.908 -16.377 1.00 52.15 C ATOM 458 CG1 ILE A 31 6.916 -23.179 -15.213 1.00 72.43 C ATOM 459 CG2 ILE A 31 9.317 -22.972 -15.909 1.00 70.24 C ATOM 460 CD1 ILE A 31 7.049 -24.570 -14.634 1.00 61.41 C ATOM 0 H ILE A 31 7.827 -20.787 -15.064 1.00 43.10 H new ATOM 0 HA ILE A 31 8.328 -21.315 -17.759 1.00 64.33 H new ATOM 0 HB ILE A 31 7.720 -23.678 -17.133 1.00 52.15 H new ATOM 0 HG12 ILE A 31 7.099 -22.448 -14.426 1.00 72.43 H new ATOM 0 HG13 ILE A 31 5.891 -23.032 -15.553 1.00 72.43 H new ATOM 0 HG21 ILE A 31 9.513 -23.949 -15.467 1.00 70.24 H new ATOM 0 HG22 ILE A 31 9.982 -22.818 -16.759 1.00 70.24 H new ATOM 0 HG23 ILE A 31 9.493 -22.195 -15.165 1.00 70.24 H new ATOM 0 HD11 ILE A 31 6.342 -24.692 -13.813 1.00 61.41 H new ATOM 0 HD12 ILE A 31 6.837 -25.308 -15.408 1.00 61.41 H new ATOM 0 HD13 ILE A 31 8.064 -24.714 -14.263 1.00 61.41 H new ATOM 472 N ILE A 32 5.187 -21.099 -16.955 1.00 51.41 N ATOM 473 CA ILE A 32 3.825 -21.081 -17.476 1.00 25.54 C ATOM 474 C ILE A 32 3.639 -19.959 -18.490 1.00 50.43 C ATOM 475 O ILE A 32 2.884 -20.096 -19.452 1.00 1.20 O ATOM 476 CB ILE A 32 2.793 -20.914 -16.345 1.00 52.44 C ATOM 477 CG1 ILE A 32 2.996 -21.988 -15.275 1.00 45.11 C ATOM 478 CG2 ILE A 32 1.380 -20.977 -16.905 1.00 73.34 C ATOM 479 CD1 ILE A 32 2.169 -21.764 -14.029 1.00 3.43 C ATOM 0 H ILE A 32 5.284 -20.717 -16.014 1.00 51.41 H new ATOM 0 HA ILE A 32 3.662 -22.040 -17.967 1.00 25.54 H new ATOM 0 HB ILE A 32 2.938 -19.937 -15.883 1.00 52.44 H new ATOM 0 HG12 ILE A 32 2.746 -22.961 -15.697 1.00 45.11 H new ATOM 0 HG13 ILE A 32 4.050 -22.021 -15.000 1.00 45.11 H new ATOM 0 HG21 ILE A 32 0.662 -20.858 -16.094 1.00 73.34 H new ATOM 0 HG22 ILE A 32 1.241 -20.178 -17.633 1.00 73.34 H new ATOM 0 HG23 ILE A 32 1.223 -21.941 -17.389 1.00 73.34 H new ATOM 0 HD11 ILE A 32 2.364 -22.564 -13.314 1.00 3.43 H new ATOM 0 HD12 ILE A 32 2.435 -20.806 -13.583 1.00 3.43 H new ATOM 0 HD13 ILE A 32 1.111 -21.761 -14.290 1.00 3.43 H new ATOM 491 N GLY A 33 4.334 -18.847 -18.270 1.00 4.05 N ATOM 492 CA GLY A 33 4.233 -17.717 -19.174 1.00 1.40 C ATOM 493 C GLY A 33 5.402 -17.636 -20.135 1.00 65.51 C ATOM 494 O GLY A 33 6.525 -17.326 -19.734 1.00 41.04 O ATOM 0 H GLY A 33 4.966 -18.709 -17.481 1.00 4.05 H new ATOM 0 HA2 GLY A 33 3.305 -17.791 -19.741 1.00 1.40 H new ATOM 0 HA3 GLY A 33 4.179 -16.796 -18.594 1.00 1.40 H new ATOM 498 N LEU A 34 5.141 -17.918 -21.407 1.00 23.43 N ATOM 499 CA LEU A 34 6.182 -17.878 -22.429 1.00 33.55 C ATOM 500 C LEU A 34 6.632 -16.445 -22.692 1.00 13.03 C ATOM 501 O LEU A 34 7.822 -16.178 -22.857 1.00 33.15 O ATOM 502 CB LEU A 34 5.675 -18.512 -23.725 1.00 60.23 C ATOM 503 CG LEU A 34 5.890 -20.020 -23.864 1.00 52.32 C ATOM 504 CD1 LEU A 34 4.811 -20.634 -24.743 1.00 42.20 C ATOM 505 CD2 LEU A 34 7.272 -20.312 -24.430 1.00 52.44 C ATOM 0 H LEU A 34 4.218 -18.177 -21.755 1.00 23.43 H new ATOM 0 HA LEU A 34 7.038 -18.446 -22.064 1.00 33.55 H new ATOM 0 HB2 LEU A 34 4.608 -18.308 -23.813 1.00 60.23 H new ATOM 0 HB3 LEU A 34 6.164 -18.017 -24.564 1.00 60.23 H new ATOM 0 HG LEU A 34 5.823 -20.470 -22.874 1.00 52.32 H new ATOM 0 HD11 LEU A 34 4.980 -21.707 -24.831 1.00 42.20 H new ATOM 0 HD12 LEU A 34 3.833 -20.456 -24.296 1.00 42.20 H new ATOM 0 HD13 LEU A 34 4.846 -20.179 -25.733 1.00 42.20 H new ATOM 0 HD21 LEU A 34 7.407 -21.390 -24.522 1.00 52.44 H new ATOM 0 HD22 LEU A 34 7.368 -19.849 -25.412 1.00 52.44 H new ATOM 0 HD23 LEU A 34 8.032 -19.907 -23.762 1.00 52.44 H new ATOM 517 N MET A 35 5.672 -15.526 -22.727 1.00 62.24 N ATOM 518 CA MET A 35 5.971 -14.119 -22.967 1.00 13.01 C ATOM 519 C MET A 35 5.231 -13.229 -21.973 1.00 31.42 C ATOM 520 O MET A 35 4.192 -13.613 -21.434 1.00 65.33 O ATOM 521 CB MET A 35 5.591 -13.731 -24.397 1.00 73.12 C ATOM 522 CG MET A 35 6.462 -14.386 -25.456 1.00 62.34 C ATOM 523 SD MET A 35 7.918 -13.403 -25.863 1.00 60.43 S ATOM 524 CE MET A 35 8.191 -13.891 -27.565 1.00 54.42 C ATOM 0 H MET A 35 4.682 -15.730 -22.592 1.00 62.24 H new ATOM 0 HA MET A 35 7.043 -13.973 -22.831 1.00 13.01 H new ATOM 0 HB2 MET A 35 4.551 -14.004 -24.574 1.00 73.12 H new ATOM 0 HB3 MET A 35 5.659 -12.648 -24.501 1.00 73.12 H new ATOM 0 HG2 MET A 35 6.778 -15.368 -25.104 1.00 62.34 H new ATOM 0 HG3 MET A 35 5.872 -14.545 -26.359 1.00 62.34 H new ATOM 0 HE1 MET A 35 9.061 -13.366 -27.959 1.00 54.42 H new ATOM 0 HE2 MET A 35 8.364 -14.966 -27.612 1.00 54.42 H new ATOM 0 HE3 MET A 35 7.314 -13.638 -28.161 1.00 54.42 H new ATOM 534 N VAL A 36 5.772 -12.039 -21.734 1.00 22.25 N ATOM 535 CA VAL A 36 5.163 -11.095 -20.805 1.00 12.13 C ATOM 536 C VAL A 36 5.093 -9.697 -21.409 1.00 73.11 C ATOM 537 O VAL A 36 6.015 -9.259 -22.095 1.00 71.15 O ATOM 538 CB VAL A 36 5.943 -11.030 -19.478 1.00 34.10 C ATOM 539 CG1 VAL A 36 5.201 -10.173 -18.464 1.00 34.23 C ATOM 540 CG2 VAL A 36 6.182 -12.430 -18.932 1.00 51.33 C ATOM 0 H VAL A 36 6.631 -11.706 -22.171 1.00 22.25 H new ATOM 0 HA VAL A 36 4.153 -11.453 -20.607 1.00 12.13 H new ATOM 0 HB VAL A 36 6.912 -10.568 -19.668 1.00 34.10 H new ATOM 0 HG11 VAL A 36 5.767 -10.139 -17.533 1.00 34.23 H new ATOM 0 HG12 VAL A 36 5.086 -9.163 -18.856 1.00 34.23 H new ATOM 0 HG13 VAL A 36 4.217 -10.603 -18.275 1.00 34.23 H new ATOM 0 HG21 VAL A 36 6.734 -12.366 -17.994 1.00 51.33 H new ATOM 0 HG22 VAL A 36 5.225 -12.920 -18.756 1.00 51.33 H new ATOM 0 HG23 VAL A 36 6.759 -13.008 -19.654 1.00 51.33 H new ATOM 550 N GLY A 37 3.991 -9.000 -21.148 1.00 52.05 N ATOM 551 CA GLY A 37 3.820 -7.658 -21.674 1.00 23.01 C ATOM 552 C GLY A 37 4.877 -6.697 -21.165 1.00 35.53 C ATOM 553 O GLY A 37 5.130 -5.661 -21.777 1.00 15.44 O ATOM 0 H GLY A 37 3.214 -9.341 -20.582 1.00 52.05 H new ATOM 0 HA2 GLY A 37 3.857 -7.690 -22.763 1.00 23.01 H new ATOM 0 HA3 GLY A 37 2.833 -7.286 -21.399 1.00 23.01 H new ATOM 557 N GLY A 38 5.494 -7.042 -20.039 1.00 24.02 N ATOM 558 CA GLY A 38 6.521 -6.191 -19.465 1.00 54.04 C ATOM 559 C GLY A 38 7.851 -6.327 -20.178 1.00 45.21 C ATOM 560 O GLY A 38 8.647 -5.387 -20.208 1.00 75.45 O ATOM 0 H GLY A 38 5.301 -7.895 -19.514 1.00 24.02 H new ATOM 0 HA2 GLY A 38 6.194 -5.152 -19.508 1.00 54.04 H new ATOM 0 HA3 GLY A 38 6.649 -6.441 -18.412 1.00 54.04 H new ATOM 564 N VAL A 39 8.096 -7.500 -20.752 1.00 65.43 N ATOM 565 CA VAL A 39 9.341 -7.757 -21.468 1.00 12.53 C ATOM 566 C VAL A 39 9.200 -7.428 -22.950 1.00 3.32 C ATOM 567 O VAL A 39 10.132 -6.923 -23.576 1.00 2.42 O ATOM 568 CB VAL A 39 9.782 -9.225 -21.318 1.00 41.44 C ATOM 569 CG1 VAL A 39 11.112 -9.457 -22.019 1.00 50.54 C ATOM 570 CG2 VAL A 39 9.871 -9.607 -19.849 1.00 10.13 C ATOM 0 H VAL A 39 7.449 -8.288 -20.736 1.00 65.43 H new ATOM 0 HA VAL A 39 10.100 -7.111 -21.026 1.00 12.53 H new ATOM 0 HB VAL A 39 9.033 -9.861 -21.790 1.00 41.44 H new ATOM 0 HG11 VAL A 39 11.408 -10.500 -21.902 1.00 50.54 H new ATOM 0 HG12 VAL A 39 11.010 -9.225 -23.079 1.00 50.54 H new ATOM 0 HG13 VAL A 39 11.873 -8.813 -21.578 1.00 50.54 H new ATOM 0 HG21 VAL A 39 10.184 -10.647 -19.762 1.00 10.13 H new ATOM 0 HG22 VAL A 39 10.598 -8.966 -19.350 1.00 10.13 H new ATOM 0 HG23 VAL A 39 8.895 -9.481 -19.381 1.00 10.13 H new ATOM 580 N VAL A 40 8.028 -7.717 -23.506 1.00 63.41 N ATOM 581 CA VAL A 40 7.764 -7.451 -24.915 1.00 62.11 C ATOM 582 C VAL A 40 6.388 -6.825 -25.107 1.00 53.33 C ATOM 583 O VAL A 40 5.488 -7.015 -24.289 1.00 50.22 O ATOM 584 CB VAL A 40 7.852 -8.739 -25.756 1.00 1.24 C ATOM 585 CG1 VAL A 40 6.777 -9.728 -25.331 1.00 64.13 C ATOM 586 CG2 VAL A 40 7.736 -8.416 -27.238 1.00 11.03 C ATOM 0 H VAL A 40 7.246 -8.135 -23.002 1.00 63.41 H new ATOM 0 HA VAL A 40 8.529 -6.752 -25.254 1.00 62.11 H new ATOM 0 HB VAL A 40 8.825 -9.200 -25.583 1.00 1.24 H new ATOM 0 HG11 VAL A 40 6.854 -10.632 -25.936 1.00 64.13 H new ATOM 0 HG12 VAL A 40 6.912 -9.982 -24.280 1.00 64.13 H new ATOM 0 HG13 VAL A 40 5.794 -9.280 -25.473 1.00 64.13 H new ATOM 0 HG21 VAL A 40 7.800 -9.337 -27.817 1.00 11.03 H new ATOM 0 HG22 VAL A 40 6.779 -7.932 -27.431 1.00 11.03 H new ATOM 0 HG23 VAL A 40 8.546 -7.747 -27.529 1.00 11.03 H new TER 596 VAL A 40