USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 269 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= -0.0547 X(o=-0.055,f=-0.00024) 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= -0.17 X(o=-0.17,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 15 GLN : amide:sc= -3.11 K(o=-3.1,f=-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 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -154:sc= -0.0899 (180deg=-0.725) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 4 0.519 -1.853 -0.214 1.00 15.13 N ATOM 39 CA PHE A 4 -0.912 -1.578 -0.150 1.00 11.32 C ATOM 40 C PHE A 4 -1.722 -2.831 -0.467 1.00 61.43 C ATOM 41 O PHE A 4 -2.825 -3.017 0.047 1.00 70.44 O ATOM 42 CB PHE A 4 -1.282 -0.458 -1.125 1.00 4.33 C ATOM 43 CG PHE A 4 -2.552 0.258 -0.762 1.00 64.45 C ATOM 44 CD1 PHE A 4 -2.514 1.529 -0.213 1.00 42.03 C ATOM 45 CD2 PHE A 4 -3.783 -0.342 -0.971 1.00 14.22 C ATOM 46 CE1 PHE A 4 -3.681 2.190 0.121 1.00 42.31 C ATOM 47 CE2 PHE A 4 -4.954 0.315 -0.639 1.00 65.41 C ATOM 48 CZ PHE A 4 -4.902 1.582 -0.091 1.00 72.44 C ATOM 0 HA PHE A 4 -1.150 -1.260 0.865 1.00 11.32 H new ATOM 0 HB2 PHE A 4 -0.466 0.264 -1.164 1.00 4.33 H new ATOM 0 HB3 PHE A 4 -1.384 -0.877 -2.126 1.00 4.33 H new ATOM 0 HD1 PHE A 4 -1.561 2.009 -0.044 1.00 42.03 H new ATOM 0 HD2 PHE A 4 -3.829 -1.333 -1.398 1.00 14.22 H new ATOM 0 HE1 PHE A 4 -3.638 3.181 0.547 1.00 42.31 H new ATOM 0 HE2 PHE A 4 -5.908 -0.162 -0.808 1.00 65.41 H new ATOM 0 HZ PHE A 4 -5.815 2.096 0.171 1.00 72.44 H new ATOM 58 N ARG A 5 -1.166 -3.688 -1.318 1.00 0.10 N ATOM 59 CA ARG A 5 -1.836 -4.923 -1.706 1.00 73.00 C ATOM 60 C ARG A 5 -1.393 -6.084 -0.820 1.00 42.33 C ATOM 61 O ARG A 5 -1.557 -7.250 -1.179 1.00 63.33 O ATOM 62 CB ARG A 5 -1.546 -5.247 -3.173 1.00 0.23 C ATOM 63 CG ARG A 5 -2.663 -4.838 -4.119 1.00 43.23 C ATOM 64 CD ARG A 5 -2.917 -3.340 -4.066 1.00 53.41 C ATOM 65 NE ARG A 5 -3.409 -2.822 -5.340 1.00 74.42 N ATOM 66 CZ ARG A 5 -4.021 -1.650 -5.471 1.00 22.43 C ATOM 67 NH1 ARG A 5 -4.214 -0.878 -4.411 1.00 1.05 N ATOM 68 NH2 ARG A 5 -4.440 -1.249 -6.664 1.00 11.32 N ATOM 0 H ARG A 5 -0.253 -3.549 -1.752 1.00 0.10 H new ATOM 0 HA ARG A 5 -2.909 -4.780 -1.578 1.00 73.00 H new ATOM 0 HB2 ARG A 5 -0.626 -4.745 -3.472 1.00 0.23 H new ATOM 0 HB3 ARG A 5 -1.371 -6.318 -3.272 1.00 0.23 H new ATOM 0 HG2 ARG A 5 -2.404 -5.128 -5.137 1.00 43.23 H new ATOM 0 HG3 ARG A 5 -3.576 -5.373 -3.858 1.00 43.23 H new ATOM 0 HD2 ARG A 5 -3.643 -3.123 -3.282 1.00 53.41 H new ATOM 0 HD3 ARG A 5 -1.994 -2.825 -3.798 1.00 53.41 H new ATOM 0 HE ARG A 5 -3.275 -3.392 -6.175 1.00 74.42 H new ATOM 0 HH11 ARG A 5 -3.892 -1.183 -3.492 1.00 1.05 H new ATOM 0 HH12 ARG A 5 -4.684 0.021 -4.514 1.00 1.05 H new ATOM 0 HH21 ARG A 5 -4.292 -1.841 -7.482 1.00 11.32 H new ATOM 0 HH22 ARG A 5 -4.910 -0.349 -6.764 1.00 11.32 H new ATOM 82 N HIS A 6 -0.830 -5.756 0.338 1.00 2.23 N ATOM 83 CA HIS A 6 -0.362 -6.771 1.276 1.00 54.13 C ATOM 84 C HIS A 6 -1.300 -6.876 2.475 1.00 70.03 C ATOM 85 O HIS A 6 -0.885 -7.264 3.567 1.00 74.30 O ATOM 86 CB HIS A 6 1.055 -6.445 1.749 1.00 54.14 C ATOM 87 CG HIS A 6 1.971 -7.629 1.754 1.00 65.10 C ATOM 88 ND1 HIS A 6 3.313 -7.544 1.447 1.00 1.53 N ATOM 89 CD2 HIS A 6 1.733 -8.932 2.033 1.00 22.01 C ATOM 90 CE1 HIS A 6 3.860 -8.743 1.536 1.00 41.22 C ATOM 91 NE2 HIS A 6 2.923 -9.603 1.890 1.00 33.22 N ATOM 0 H HIS A 6 -0.687 -4.796 0.650 1.00 2.23 H new ATOM 0 HA HIS A 6 -0.352 -7.731 0.759 1.00 54.13 H new ATOM 0 HB2 HIS A 6 1.476 -5.673 1.105 1.00 54.14 H new ATOM 0 HB3 HIS A 6 1.007 -6.029 2.755 1.00 54.14 H new ATOM 0 HD2 HIS A 6 0.784 -9.364 2.315 1.00 22.01 H new ATOM 0 HE1 HIS A 6 4.897 -8.980 1.351 1.00 41.22 H new ATOM 0 HE2 HIS A 6 3.060 -10.603 2.034 1.00 33.22 H new ATOM 99 N ASP A 7 -2.564 -6.527 2.263 1.00 32.12 N ATOM 100 CA ASP A 7 -3.561 -6.582 3.326 1.00 22.54 C ATOM 101 C ASP A 7 -4.237 -7.949 3.367 1.00 71.34 C ATOM 102 O ASP A 7 -4.963 -8.321 2.445 1.00 51.03 O ATOM 103 CB ASP A 7 -4.609 -5.486 3.130 1.00 72.45 C ATOM 104 CG ASP A 7 -3.988 -4.112 2.976 1.00 70.02 C ATOM 105 OD1 ASP A 7 -4.577 -3.270 2.266 1.00 74.23 O ATOM 106 OD2 ASP A 7 -2.913 -3.878 3.566 1.00 11.22 O ATOM 0 H ASP A 7 -2.923 -6.203 1.365 1.00 32.12 H new ATOM 0 HA ASP A 7 -3.052 -6.420 4.276 1.00 22.54 H new ATOM 0 HB2 ASP A 7 -5.206 -5.712 2.247 1.00 72.45 H new ATOM 0 HB3 ASP A 7 -5.289 -5.481 3.982 1.00 72.45 H new ATOM 111 N SER A 8 -3.993 -8.693 4.441 1.00 62.55 N ATOM 112 CA SER A 8 -4.574 -10.021 4.599 1.00 72.43 C ATOM 113 C SER A 8 -6.071 -9.929 4.881 1.00 23.11 C ATOM 114 O SER A 8 -6.779 -10.935 4.873 1.00 24.20 O ATOM 115 CB SER A 8 -3.875 -10.776 5.732 1.00 55.44 C ATOM 116 OG SER A 8 -4.378 -10.377 6.995 1.00 22.13 O ATOM 0 H SER A 8 -3.397 -8.399 5.215 1.00 62.55 H new ATOM 0 HA SER A 8 -4.430 -10.567 3.666 1.00 72.43 H new ATOM 0 HB2 SER A 8 -4.019 -11.849 5.602 1.00 55.44 H new ATOM 0 HB3 SER A 8 -2.802 -10.591 5.689 1.00 55.44 H new ATOM 0 HG SER A 8 -3.917 -10.874 7.703 1.00 22.13 H new ATOM 122 N GLY A 9 -6.546 -8.712 5.131 1.00 24.50 N ATOM 123 CA GLY A 9 -7.955 -8.510 5.413 1.00 43.42 C ATOM 124 C GLY A 9 -8.589 -7.488 4.490 1.00 33.10 C ATOM 125 O GLY A 9 -9.802 -7.504 4.275 1.00 4.34 O ATOM 0 H GLY A 9 -5.980 -7.863 5.143 1.00 24.50 H new ATOM 0 HA2 GLY A 9 -8.482 -9.459 5.316 1.00 43.42 H new ATOM 0 HA3 GLY A 9 -8.073 -8.184 6.447 1.00 43.42 H new ATOM 129 N TYR A 10 -7.770 -6.597 3.944 1.00 4.21 N ATOM 130 CA TYR A 10 -8.259 -5.560 3.043 1.00 65.45 C ATOM 131 C TYR A 10 -8.074 -5.974 1.586 1.00 71.23 C ATOM 132 O TYR A 10 -8.773 -5.487 0.698 1.00 42.30 O ATOM 133 CB TYR A 10 -7.531 -4.241 3.306 1.00 65.23 C ATOM 134 CG TYR A 10 -8.459 -3.059 3.466 1.00 51.45 C ATOM 135 CD1 TYR A 10 -9.176 -2.562 2.384 1.00 72.43 C ATOM 136 CD2 TYR A 10 -8.619 -2.437 4.698 1.00 44.23 C ATOM 137 CE1 TYR A 10 -10.025 -1.482 2.525 1.00 53.23 C ATOM 138 CE2 TYR A 10 -9.467 -1.357 4.848 1.00 5.32 C ATOM 139 CZ TYR A 10 -10.167 -0.883 3.759 1.00 54.31 C ATOM 140 OH TYR A 10 -11.012 0.194 3.904 1.00 21.15 O ATOM 0 H TYR A 10 -6.764 -6.572 4.109 1.00 4.21 H new ATOM 0 HA TYR A 10 -9.324 -5.423 3.231 1.00 65.45 H new ATOM 0 HB2 TYR A 10 -6.927 -4.343 4.208 1.00 65.23 H new ATOM 0 HB3 TYR A 10 -6.844 -4.044 2.483 1.00 65.23 H new ATOM 0 HD1 TYR A 10 -9.067 -3.029 1.416 1.00 72.43 H new ATOM 0 HD2 TYR A 10 -8.071 -2.804 5.553 1.00 44.23 H new ATOM 0 HE1 TYR A 10 -10.575 -1.109 1.674 1.00 53.23 H new ATOM 0 HE2 TYR A 10 -9.581 -0.886 5.813 1.00 5.32 H new ATOM 0 HH TYR A 10 -10.998 0.497 4.836 1.00 21.15 H new ATOM 150 N GLU A 11 -7.128 -6.878 1.349 1.00 0.32 N ATOM 151 CA GLU A 11 -6.851 -7.357 0.000 1.00 20.53 C ATOM 152 C GLU A 11 -7.264 -8.819 -0.153 1.00 1.51 C ATOM 153 O GLU A 11 -6.558 -9.613 -0.774 1.00 61.01 O ATOM 154 CB GLU A 11 -5.364 -7.199 -0.326 1.00 34.31 C ATOM 155 CG GLU A 11 -5.084 -6.993 -1.805 1.00 75.10 C ATOM 156 CD GLU A 11 -4.127 -8.026 -2.367 1.00 51.01 C ATOM 157 OE1 GLU A 11 -4.180 -9.190 -1.917 1.00 5.34 O ATOM 158 OE2 GLU A 11 -3.326 -7.671 -3.257 1.00 21.14 O ATOM 0 H GLU A 11 -6.541 -7.293 2.073 1.00 0.32 H new ATOM 0 HA GLU A 11 -7.434 -6.757 -0.698 1.00 20.53 H new ATOM 0 HB2 GLU A 11 -4.966 -6.351 0.232 1.00 34.31 H new ATOM 0 HB3 GLU A 11 -4.829 -8.085 0.016 1.00 34.31 H new ATOM 0 HG2 GLU A 11 -6.023 -7.034 -2.358 1.00 75.10 H new ATOM 0 HG3 GLU A 11 -4.668 -5.997 -1.957 1.00 75.10 H new ATOM 165 N VAL A 12 -8.413 -9.166 0.419 1.00 43.23 N ATOM 166 CA VAL A 12 -8.921 -10.530 0.346 1.00 70.41 C ATOM 167 C VAL A 12 -10.153 -10.611 -0.548 1.00 52.11 C ATOM 168 O VAL A 12 -10.375 -9.748 -1.398 1.00 5.50 O ATOM 169 CB VAL A 12 -9.278 -11.072 1.743 1.00 2.41 C ATOM 170 CG1 VAL A 12 -8.815 -12.513 1.892 1.00 72.03 C ATOM 171 CG2 VAL A 12 -8.669 -10.193 2.826 1.00 61.43 C ATOM 0 H VAL A 12 -9.009 -8.521 0.938 1.00 43.23 H new ATOM 0 HA VAL A 12 -8.125 -11.141 -0.080 1.00 70.41 H new ATOM 0 HB VAL A 12 -10.362 -11.051 1.856 1.00 2.41 H new ATOM 0 HG11 VAL A 12 -9.076 -12.878 2.885 1.00 72.03 H new ATOM 0 HG12 VAL A 12 -9.302 -13.132 1.138 1.00 72.03 H new ATOM 0 HG13 VAL A 12 -7.734 -12.563 1.759 1.00 72.03 H new ATOM 0 HG21 VAL A 12 -8.931 -10.590 3.807 1.00 61.43 H new ATOM 0 HG22 VAL A 12 -7.585 -10.181 2.717 1.00 61.43 H new ATOM 0 HG23 VAL A 12 -9.055 -9.178 2.731 1.00 61.43 H new ATOM 181 N HIS A 13 -10.954 -11.653 -0.351 1.00 22.53 N ATOM 182 CA HIS A 13 -12.166 -11.847 -1.139 1.00 1.32 C ATOM 183 C HIS A 13 -12.970 -10.553 -1.224 1.00 73.13 C ATOM 184 O HIS A 13 -13.717 -10.336 -2.180 1.00 4.05 O ATOM 185 CB HIS A 13 -13.024 -12.955 -0.529 1.00 74.44 C ATOM 186 CG HIS A 13 -14.475 -12.600 -0.423 1.00 54.44 C ATOM 187 ND1 HIS A 13 -15.401 -12.918 -1.394 1.00 73.13 N ATOM 188 CD2 HIS A 13 -15.159 -11.950 0.548 1.00 70.23 C ATOM 189 CE1 HIS A 13 -16.591 -12.478 -1.026 1.00 33.42 C ATOM 190 NE2 HIS A 13 -16.472 -11.888 0.149 1.00 3.44 N ATOM 0 H HIS A 13 -10.786 -12.377 0.348 1.00 22.53 H new ATOM 0 HA HIS A 13 -11.872 -12.139 -2.147 1.00 1.32 H new ATOM 0 HB2 HIS A 13 -12.922 -13.856 -1.134 1.00 74.44 H new ATOM 0 HB3 HIS A 13 -12.643 -13.193 0.464 1.00 74.44 H new ATOM 0 HD2 HIS A 13 -14.749 -11.554 1.465 1.00 70.23 H new ATOM 0 HE1 HIS A 13 -17.506 -12.583 -1.590 1.00 33.42 H new ATOM 0 HE2 HIS A 13 -17.232 -11.456 0.675 1.00 3.44 H new ATOM 198 N HIS A 14 -12.814 -9.697 -0.219 1.00 60.14 N ATOM 199 CA HIS A 14 -13.526 -8.425 -0.181 1.00 51.32 C ATOM 200 C HIS A 14 -13.490 -7.741 -1.545 1.00 35.03 C ATOM 201 O HIS A 14 -14.467 -7.121 -1.963 1.00 54.52 O ATOM 202 CB HIS A 14 -12.917 -7.507 0.879 1.00 45.43 C ATOM 203 CG HIS A 14 -13.936 -6.751 1.675 1.00 62.14 C ATOM 204 ND1 HIS A 14 -14.990 -6.074 1.098 1.00 20.33 N ATOM 205 CD2 HIS A 14 -14.059 -6.569 3.010 1.00 31.42 C ATOM 206 CE1 HIS A 14 -15.717 -5.507 2.045 1.00 65.51 C ATOM 207 NE2 HIS A 14 -15.173 -5.793 3.214 1.00 32.14 N ATOM 0 H HIS A 14 -12.201 -9.861 0.580 1.00 60.14 H new ATOM 0 HA HIS A 14 -14.566 -8.626 0.078 1.00 51.32 H new ATOM 0 HB2 HIS A 14 -12.308 -8.104 1.558 1.00 45.43 H new ATOM 0 HB3 HIS A 14 -12.249 -6.797 0.392 1.00 45.43 H new ATOM 0 HD2 HIS A 14 -13.403 -6.961 3.773 1.00 31.42 H new ATOM 0 HE1 HIS A 14 -16.604 -4.911 1.889 1.00 65.51 H new ATOM 0 HE2 HIS A 14 -15.524 -5.487 4.122 1.00 32.14 H new ATOM 215 N GLN A 15 -12.358 -7.859 -2.231 1.00 75.11 N ATOM 216 CA GLN A 15 -12.196 -7.251 -3.546 1.00 53.23 C ATOM 217 C GLN A 15 -11.530 -8.221 -4.516 1.00 74.15 C ATOM 218 O GLN A 15 -10.687 -9.027 -4.124 1.00 63.41 O ATOM 219 CB GLN A 15 -11.369 -5.969 -3.440 1.00 45.11 C ATOM 220 CG GLN A 15 -10.090 -6.135 -2.634 1.00 72.14 C ATOM 221 CD GLN A 15 -9.026 -6.913 -3.383 1.00 4.42 C ATOM 222 OE1 GLN A 15 -8.648 -6.554 -4.499 1.00 22.14 O ATOM 223 NE2 GLN A 15 -8.535 -7.984 -2.771 1.00 61.32 N ATOM 0 H GLN A 15 -11.540 -8.370 -1.898 1.00 75.11 H new ATOM 0 HA GLN A 15 -13.186 -7.005 -3.929 1.00 53.23 H new ATOM 0 HB2 GLN A 15 -11.115 -5.627 -4.443 1.00 45.11 H new ATOM 0 HB3 GLN A 15 -11.979 -5.190 -2.982 1.00 45.11 H new ATOM 0 HG2 GLN A 15 -9.699 -5.152 -2.373 1.00 72.14 H new ATOM 0 HG3 GLN A 15 -10.318 -6.646 -1.699 1.00 72.14 H new ATOM 0 HE21 GLN A 15 -8.877 -8.245 -1.846 1.00 61.32 H new ATOM 0 HE22 GLN A 15 -7.815 -8.546 -3.226 1.00 61.32 H new ATOM 232 N LYS A 16 -11.915 -8.139 -5.786 1.00 13.55 N ATOM 233 CA LYS A 16 -11.356 -9.008 -6.813 1.00 63.24 C ATOM 234 C LYS A 16 -12.023 -8.756 -8.162 1.00 2.03 C ATOM 235 O LYS A 16 -11.412 -8.949 -9.214 1.00 32.31 O ATOM 236 CB LYS A 16 -11.524 -10.476 -6.416 1.00 34.34 C ATOM 237 CG LYS A 16 -11.300 -11.447 -7.562 1.00 41.23 C ATOM 238 CD LYS A 16 -11.408 -12.890 -7.100 1.00 74.34 C ATOM 239 CE LYS A 16 -12.847 -13.383 -7.144 1.00 42.11 C ATOM 240 NZ LYS A 16 -12.943 -14.840 -6.854 1.00 60.42 N ATOM 0 H LYS A 16 -12.613 -7.478 -6.128 1.00 13.55 H new ATOM 0 HA LYS A 16 -10.294 -8.782 -6.905 1.00 63.24 H new ATOM 0 HB2 LYS A 16 -10.825 -10.708 -5.613 1.00 34.34 H new ATOM 0 HB3 LYS A 16 -12.528 -10.623 -6.018 1.00 34.34 H new ATOM 0 HG2 LYS A 16 -12.033 -11.260 -8.347 1.00 41.23 H new ATOM 0 HG3 LYS A 16 -10.315 -11.276 -7.997 1.00 41.23 H new ATOM 0 HD2 LYS A 16 -10.786 -13.523 -7.732 1.00 74.34 H new ATOM 0 HD3 LYS A 16 -11.023 -12.978 -6.084 1.00 74.34 H new ATOM 0 HE2 LYS A 16 -13.443 -12.828 -6.419 1.00 42.11 H new ATOM 0 HE3 LYS A 16 -13.271 -13.180 -8.128 1.00 42.11 H new ATOM 0 HZ1 LYS A 16 -13.939 -15.137 -6.894 1.00 60.42 H new ATOM 0 HZ2 LYS A 16 -12.395 -15.371 -7.560 1.00 60.42 H new ATOM 0 HZ3 LYS A 16 -12.562 -15.031 -5.905 1.00 60.42 H new ATOM 254 N LEU A 17 -13.278 -8.322 -8.124 1.00 21.43 N ATOM 255 CA LEU A 17 -14.028 -8.042 -9.343 1.00 42.22 C ATOM 256 C LEU A 17 -14.095 -6.541 -9.608 1.00 70.20 C ATOM 257 O LEU A 17 -14.247 -6.108 -10.750 1.00 54.12 O ATOM 258 CB LEU A 17 -15.441 -8.617 -9.240 1.00 15.13 C ATOM 259 CG LEU A 17 -15.641 -10.017 -9.821 1.00 23.25 C ATOM 260 CD1 LEU A 17 -15.531 -9.987 -11.337 1.00 52.41 C ATOM 261 CD2 LEU A 17 -14.629 -10.988 -9.230 1.00 65.34 C ATOM 0 H LEU A 17 -13.798 -8.156 -7.262 1.00 21.43 H new ATOM 0 HA LEU A 17 -13.510 -8.517 -10.176 1.00 42.22 H new ATOM 0 HB2 LEU A 17 -15.727 -8.638 -8.188 1.00 15.13 H new ATOM 0 HB3 LEU A 17 -16.126 -7.935 -9.744 1.00 15.13 H new ATOM 0 HG LEU A 17 -16.642 -10.360 -9.557 1.00 23.25 H new ATOM 0 HD11 LEU A 17 -15.676 -10.992 -11.732 1.00 52.41 H new ATOM 0 HD12 LEU A 17 -16.294 -9.323 -11.744 1.00 52.41 H new ATOM 0 HD13 LEU A 17 -14.544 -9.624 -11.623 1.00 52.41 H new ATOM 0 HD21 LEU A 17 -14.786 -11.980 -9.654 1.00 65.34 H new ATOM 0 HD22 LEU A 17 -13.620 -10.649 -9.463 1.00 65.34 H new ATOM 0 HD23 LEU A 17 -14.756 -11.032 -8.148 1.00 65.34 H new ATOM 273 N VAL A 18 -13.978 -5.752 -8.545 1.00 12.02 N ATOM 274 CA VAL A 18 -14.022 -4.299 -8.662 1.00 73.44 C ATOM 275 C VAL A 18 -12.762 -3.764 -9.332 1.00 41.32 C ATOM 276 O VAL A 18 -12.687 -2.588 -9.689 1.00 13.31 O ATOM 277 CB VAL A 18 -14.183 -3.629 -7.285 1.00 23.32 C ATOM 278 CG1 VAL A 18 -12.931 -3.830 -6.444 1.00 41.13 C ATOM 279 CG2 VAL A 18 -14.495 -2.149 -7.446 1.00 32.32 C ATOM 0 H VAL A 18 -13.852 -6.095 -7.593 1.00 12.02 H new ATOM 0 HA VAL A 18 -14.888 -4.057 -9.278 1.00 73.44 H new ATOM 0 HB VAL A 18 -15.019 -4.099 -6.767 1.00 23.32 H new ATOM 0 HG11 VAL A 18 -13.063 -3.350 -5.474 1.00 41.13 H new ATOM 0 HG12 VAL A 18 -12.757 -4.896 -6.300 1.00 41.13 H new ATOM 0 HG13 VAL A 18 -12.075 -3.388 -6.954 1.00 41.13 H new ATOM 0 HG21 VAL A 18 -14.606 -1.691 -6.463 1.00 32.32 H new ATOM 0 HG22 VAL A 18 -13.681 -1.662 -7.983 1.00 32.32 H new ATOM 0 HG23 VAL A 18 -15.422 -2.032 -8.007 1.00 32.32 H new ATOM 289 N PHE A 19 -11.772 -4.635 -9.501 1.00 14.42 N ATOM 290 CA PHE A 19 -10.514 -4.249 -10.128 1.00 25.41 C ATOM 291 C PHE A 19 -10.622 -4.311 -11.649 1.00 12.13 C ATOM 292 O PHE A 19 -9.771 -4.895 -12.320 1.00 51.41 O ATOM 293 CB PHE A 19 -9.381 -5.160 -9.649 1.00 71.11 C ATOM 294 CG PHE A 19 -8.060 -4.457 -9.522 1.00 23.41 C ATOM 295 CD1 PHE A 19 -7.892 -3.430 -8.608 1.00 3.31 C ATOM 296 CD2 PHE A 19 -6.986 -4.824 -10.317 1.00 23.22 C ATOM 297 CE1 PHE A 19 -6.677 -2.781 -8.488 1.00 70.11 C ATOM 298 CE2 PHE A 19 -5.769 -4.180 -10.201 1.00 43.41 C ATOM 299 CZ PHE A 19 -5.614 -3.156 -9.287 1.00 34.14 C ATOM 0 H PHE A 19 -11.817 -5.612 -9.212 1.00 14.42 H new ATOM 0 HA PHE A 19 -10.293 -3.222 -9.839 1.00 25.41 H new ATOM 0 HB2 PHE A 19 -9.652 -5.585 -8.683 1.00 71.11 H new ATOM 0 HB3 PHE A 19 -9.275 -5.992 -10.345 1.00 71.11 H new ATOM 0 HD1 PHE A 19 -8.720 -3.133 -7.982 1.00 3.31 H new ATOM 0 HD2 PHE A 19 -7.101 -5.622 -11.035 1.00 23.22 H new ATOM 0 HE1 PHE A 19 -6.559 -1.982 -7.771 1.00 70.11 H new ATOM 0 HE2 PHE A 19 -4.939 -4.477 -10.825 1.00 43.41 H new ATOM 0 HZ PHE A 19 -4.664 -2.650 -9.197 1.00 34.14 H new ATOM 309 N PHE A 20 -11.676 -3.705 -12.185 1.00 50.25 N ATOM 310 CA PHE A 20 -11.898 -3.691 -13.627 1.00 32.33 C ATOM 311 C PHE A 20 -13.176 -2.932 -13.973 1.00 23.11 C ATOM 312 O PHE A 20 -13.258 -2.274 -15.009 1.00 44.15 O ATOM 313 CB PHE A 20 -11.980 -5.121 -14.165 1.00 24.31 C ATOM 314 CG PHE A 20 -12.440 -5.199 -15.593 1.00 22.14 C ATOM 315 CD1 PHE A 20 -13.564 -5.934 -15.933 1.00 10.12 C ATOM 316 CD2 PHE A 20 -11.748 -4.538 -16.594 1.00 43.14 C ATOM 317 CE1 PHE A 20 -13.990 -6.007 -17.246 1.00 35.34 C ATOM 318 CE2 PHE A 20 -12.170 -4.607 -17.909 1.00 24.34 C ATOM 319 CZ PHE A 20 -13.292 -5.344 -18.235 1.00 5.11 C ATOM 0 H PHE A 20 -12.390 -3.217 -11.643 1.00 50.25 H new ATOM 0 HA PHE A 20 -11.055 -3.181 -14.095 1.00 32.33 H new ATOM 0 HB2 PHE A 20 -10.999 -5.589 -14.082 1.00 24.31 H new ATOM 0 HB3 PHE A 20 -12.662 -5.697 -13.540 1.00 24.31 H new ATOM 0 HD1 PHE A 20 -14.114 -6.456 -15.164 1.00 10.12 H new ATOM 0 HD2 PHE A 20 -10.869 -3.962 -16.345 1.00 43.14 H new ATOM 0 HE1 PHE A 20 -14.869 -6.583 -17.498 1.00 35.34 H new ATOM 0 HE2 PHE A 20 -11.623 -4.085 -18.680 1.00 24.34 H new ATOM 0 HZ PHE A 20 -13.622 -5.401 -19.262 1.00 5.11 H new ATOM 329 N ALA A 21 -14.171 -3.030 -13.097 1.00 43.32 N ATOM 330 CA ALA A 21 -15.444 -2.352 -13.309 1.00 4.24 C ATOM 331 C ALA A 21 -15.279 -0.838 -13.228 1.00 53.13 C ATOM 332 O ALA A 21 -16.096 -0.087 -13.761 1.00 65.25 O ATOM 333 CB ALA A 21 -16.470 -2.828 -12.292 1.00 13.13 C ATOM 0 H ALA A 21 -14.120 -3.572 -12.234 1.00 43.32 H new ATOM 0 HA ALA A 21 -15.798 -2.600 -14.310 1.00 4.24 H new ATOM 0 HB1 ALA A 21 -17.416 -2.314 -12.462 1.00 13.13 H new ATOM 0 HB2 ALA A 21 -16.617 -3.903 -12.399 1.00 13.13 H new ATOM 0 HB3 ALA A 21 -16.113 -2.609 -11.286 1.00 13.13 H new ATOM 339 N GLU A 22 -14.219 -0.397 -12.558 1.00 13.11 N ATOM 340 CA GLU A 22 -13.950 1.028 -12.407 1.00 53.33 C ATOM 341 C GLU A 22 -13.060 1.536 -13.538 1.00 11.42 C ATOM 342 O GLU A 22 -11.993 2.101 -13.296 1.00 61.51 O ATOM 343 CB GLU A 22 -13.286 1.305 -11.057 1.00 20.41 C ATOM 344 CG GLU A 22 -13.676 2.641 -10.449 1.00 13.14 C ATOM 345 CD GLU A 22 -15.177 2.799 -10.301 1.00 32.20 C ATOM 346 OE1 GLU A 22 -15.804 3.385 -11.209 1.00 24.13 O ATOM 347 OE2 GLU A 22 -15.725 2.337 -9.279 1.00 32.15 O ATOM 0 H GLU A 22 -13.533 -1.006 -12.111 1.00 13.11 H new ATOM 0 HA GLU A 22 -14.902 1.558 -12.450 1.00 53.33 H new ATOM 0 HB2 GLU A 22 -13.550 0.508 -10.362 1.00 20.41 H new ATOM 0 HB3 GLU A 22 -12.204 1.274 -11.181 1.00 20.41 H new ATOM 0 HG2 GLU A 22 -13.206 2.742 -9.471 1.00 13.14 H new ATOM 0 HG3 GLU A 22 -13.289 3.447 -11.073 1.00 13.14 H new ATOM 354 N ASP A 23 -13.507 1.332 -14.772 1.00 22.41 N ATOM 355 CA ASP A 23 -12.752 1.769 -15.941 1.00 31.23 C ATOM 356 C ASP A 23 -13.517 1.468 -17.226 1.00 33.45 C ATOM 357 O ASP A 23 -13.470 2.239 -18.184 1.00 62.41 O ATOM 358 CB ASP A 23 -11.384 1.086 -15.975 1.00 42.33 C ATOM 359 CG ASP A 23 -10.625 1.375 -17.256 1.00 11.14 C ATOM 360 OD1 ASP A 23 -10.411 2.567 -17.563 1.00 22.40 O ATOM 361 OD2 ASP A 23 -10.245 0.410 -17.950 1.00 23.51 O ATOM 0 H ASP A 23 -14.388 0.867 -14.989 1.00 22.41 H new ATOM 0 HA ASP A 23 -12.610 2.847 -15.869 1.00 31.23 H new ATOM 0 HB2 ASP A 23 -10.793 1.420 -15.122 1.00 42.33 H new ATOM 0 HB3 ASP A 23 -11.516 0.009 -15.869 1.00 42.33 H new ATOM 366 N VAL A 24 -14.222 0.340 -17.238 1.00 43.34 N ATOM 367 CA VAL A 24 -14.997 -0.063 -18.405 1.00 71.33 C ATOM 368 C VAL A 24 -15.958 1.040 -18.835 1.00 31.52 C ATOM 369 O VAL A 24 -16.304 1.153 -20.010 1.00 2.20 O ATOM 370 CB VAL A 24 -15.799 -1.349 -18.129 1.00 11.11 C ATOM 371 CG1 VAL A 24 -16.586 -1.763 -19.363 1.00 22.40 C ATOM 372 CG2 VAL A 24 -14.873 -2.467 -17.677 1.00 25.53 C ATOM 0 H VAL A 24 -14.272 -0.310 -16.453 1.00 43.34 H new ATOM 0 HA VAL A 24 -14.285 -0.253 -19.208 1.00 71.33 H new ATOM 0 HB VAL A 24 -16.508 -1.149 -17.326 1.00 11.11 H new ATOM 0 HG11 VAL A 24 -17.146 -2.673 -19.149 1.00 22.40 H new ATOM 0 HG12 VAL A 24 -17.278 -0.967 -19.637 1.00 22.40 H new ATOM 0 HG13 VAL A 24 -15.898 -1.946 -20.189 1.00 22.40 H new ATOM 0 HG21 VAL A 24 -15.456 -3.368 -17.486 1.00 25.53 H new ATOM 0 HG22 VAL A 24 -14.138 -2.669 -18.457 1.00 25.53 H new ATOM 0 HG23 VAL A 24 -14.360 -2.167 -16.763 1.00 25.53 H new ATOM 382 N GLY A 25 -16.386 1.852 -17.873 1.00 74.31 N ATOM 383 CA GLY A 25 -17.304 2.936 -18.172 1.00 4.04 C ATOM 384 C GLY A 25 -16.759 3.883 -19.223 1.00 33.03 C ATOM 385 O GLY A 25 -17.522 4.562 -19.910 1.00 44.33 O ATOM 0 H GLY A 25 -16.114 1.779 -16.893 1.00 74.31 H new ATOM 0 HA2 GLY A 25 -18.251 2.521 -18.517 1.00 4.04 H new ATOM 0 HA3 GLY A 25 -17.514 3.493 -17.259 1.00 4.04 H new ATOM 389 N SER A 26 -15.437 3.930 -19.347 1.00 22.21 N ATOM 390 CA SER A 26 -14.791 4.805 -20.318 1.00 42.00 C ATOM 391 C SER A 26 -14.708 4.132 -21.685 1.00 5.12 C ATOM 392 O SER A 26 -13.630 4.018 -22.268 1.00 14.30 O ATOM 393 CB SER A 26 -13.389 5.187 -19.839 1.00 20.12 C ATOM 394 OG SER A 26 -13.451 6.065 -18.728 1.00 33.41 O ATOM 0 H SER A 26 -14.792 3.372 -18.787 1.00 22.21 H new ATOM 0 HA SER A 26 -15.393 5.708 -20.413 1.00 42.00 H new ATOM 0 HB2 SER A 26 -12.837 4.288 -19.565 1.00 20.12 H new ATOM 0 HB3 SER A 26 -12.840 5.663 -20.652 1.00 20.12 H new ATOM 0 HG SER A 26 -12.542 6.293 -18.440 1.00 33.41 H new ATOM 414 N LYS A 28 -15.512 5.170 -24.547 1.00 34.32 N ATOM 415 CA LYS A 28 -14.928 6.088 -25.517 1.00 13.54 C ATOM 416 C LYS A 28 -15.451 5.802 -26.921 1.00 13.33 C ATOM 417 O LYS A 28 -15.401 4.667 -27.393 1.00 2.50 O ATOM 418 CB LYS A 28 -13.402 5.980 -25.498 1.00 1.35 C ATOM 419 CG LYS A 28 -12.707 7.258 -25.059 1.00 70.14 C ATOM 420 CD LYS A 28 -12.659 8.280 -26.183 1.00 20.12 C ATOM 421 CE LYS A 28 -12.284 9.660 -25.665 1.00 42.01 C ATOM 422 NZ LYS A 28 -12.991 10.741 -26.406 1.00 1.34 N ATOM 0 HA LYS A 28 -15.218 7.102 -25.240 1.00 13.54 H new ATOM 0 HB2 LYS A 28 -13.112 5.170 -24.829 1.00 1.35 H new ATOM 0 HB3 LYS A 28 -13.053 5.710 -26.495 1.00 1.35 H new ATOM 0 HG2 LYS A 28 -13.230 7.682 -24.202 1.00 70.14 H new ATOM 0 HG3 LYS A 28 -11.693 7.028 -24.731 1.00 70.14 H new ATOM 0 HD2 LYS A 28 -11.935 7.963 -26.934 1.00 20.12 H new ATOM 0 HD3 LYS A 28 -13.630 8.327 -26.676 1.00 20.12 H new ATOM 0 HE2 LYS A 28 -12.526 9.728 -24.604 1.00 42.01 H new ATOM 0 HE3 LYS A 28 -11.207 9.802 -25.756 1.00 42.01 H new ATOM 0 HZ1 LYS A 28 -12.709 11.666 -26.023 1.00 1.34 H new ATOM 0 HZ2 LYS A 28 -12.740 10.692 -27.414 1.00 1.34 H new ATOM 0 HZ3 LYS A 28 -14.018 10.621 -26.299 1.00 1.34 H new ATOM 436 N GLY A 29 -15.952 6.840 -27.584 1.00 14.11 N ATOM 437 CA GLY A 29 -16.476 6.679 -28.928 1.00 2.02 C ATOM 438 C GLY A 29 -17.962 6.381 -28.939 1.00 51.43 C ATOM 439 O GLY A 29 -18.613 6.476 -29.979 1.00 42.34 O ATOM 0 H GLY A 29 -16.004 7.789 -27.214 1.00 14.11 H new ATOM 0 HA2 GLY A 29 -16.287 7.587 -29.500 1.00 2.02 H new ATOM 0 HA3 GLY A 29 -15.943 5.871 -29.428 1.00 2.02 H new ATOM 443 N ALA A 30 -18.500 6.019 -27.780 1.00 33.44 N ATOM 444 CA ALA A 30 -19.919 5.706 -27.660 1.00 51.33 C ATOM 445 C ALA A 30 -20.538 6.413 -26.459 1.00 3.00 C ATOM 446 O ALA A 30 -21.656 6.099 -26.051 1.00 11.13 O ATOM 447 CB ALA A 30 -20.121 4.202 -27.552 1.00 11.21 C ATOM 0 H ALA A 30 -17.975 5.935 -26.910 1.00 33.44 H new ATOM 0 HA ALA A 30 -20.422 6.065 -28.558 1.00 51.33 H new ATOM 0 HB1 ALA A 30 -21.185 3.983 -27.463 1.00 11.21 H new ATOM 0 HB2 ALA A 30 -19.724 3.717 -28.444 1.00 11.21 H new ATOM 0 HB3 ALA A 30 -19.599 3.827 -26.672 1.00 11.21 H new ATOM 453 N ILE A 31 -19.803 7.367 -25.897 1.00 53.20 N ATOM 454 CA ILE A 31 -20.281 8.118 -24.743 1.00 1.04 C ATOM 455 C ILE A 31 -19.922 9.595 -24.861 1.00 53.40 C ATOM 456 O ILE A 31 -19.618 10.252 -23.865 1.00 14.41 O ATOM 457 CB ILE A 31 -19.697 7.563 -23.430 1.00 15.34 C ATOM 458 CG1 ILE A 31 -19.347 6.082 -23.587 1.00 53.22 C ATOM 459 CG2 ILE A 31 -20.682 7.762 -22.287 1.00 31.30 C ATOM 460 CD1 ILE A 31 -19.156 5.363 -22.270 1.00 42.13 C ATOM 0 H ILE A 31 -18.875 7.638 -26.222 1.00 53.20 H new ATOM 0 HA ILE A 31 -21.366 8.011 -24.724 1.00 1.04 H new ATOM 0 HB ILE A 31 -18.783 8.110 -23.196 1.00 15.34 H new ATOM 0 HG12 ILE A 31 -20.139 5.588 -24.150 1.00 53.22 H new ATOM 0 HG13 ILE A 31 -18.434 5.993 -24.176 1.00 53.22 H new ATOM 0 HG21 ILE A 31 -20.255 7.365 -21.366 1.00 31.30 H new ATOM 0 HG22 ILE A 31 -20.886 8.826 -22.163 1.00 31.30 H new ATOM 0 HG23 ILE A 31 -21.611 7.238 -22.512 1.00 31.30 H new ATOM 0 HD11 ILE A 31 -18.910 4.318 -22.458 1.00 42.13 H new ATOM 0 HD12 ILE A 31 -18.344 5.832 -21.714 1.00 42.13 H new ATOM 0 HD13 ILE A 31 -20.076 5.420 -21.688 1.00 42.13 H new ATOM 472 N ILE A 32 -19.962 10.112 -26.085 1.00 25.24 N ATOM 473 CA ILE A 32 -19.644 11.513 -26.333 1.00 24.54 C ATOM 474 C ILE A 32 -20.755 12.426 -25.827 1.00 43.31 C ATOM 475 O ILE A 32 -20.532 13.609 -25.572 1.00 53.10 O ATOM 476 CB ILE A 32 -19.416 11.781 -27.832 1.00 3.21 C ATOM 477 CG1 ILE A 32 -19.177 13.273 -28.075 1.00 21.15 C ATOM 478 CG2 ILE A 32 -20.604 11.290 -28.645 1.00 15.44 C ATOM 479 CD1 ILE A 32 -18.017 13.836 -27.283 1.00 35.12 C ATOM 0 H ILE A 32 -20.211 9.582 -26.920 1.00 25.24 H new ATOM 0 HA ILE A 32 -18.724 11.730 -25.790 1.00 24.54 H new ATOM 0 HB ILE A 32 -18.530 11.233 -28.153 1.00 3.21 H new ATOM 0 HG12 ILE A 32 -18.994 13.435 -29.137 1.00 21.15 H new ATOM 0 HG13 ILE A 32 -20.082 13.824 -27.820 1.00 21.15 H new ATOM 0 HG21 ILE A 32 -20.427 11.487 -29.702 1.00 15.44 H new ATOM 0 HG22 ILE A 32 -20.732 10.218 -28.492 1.00 15.44 H new ATOM 0 HG23 ILE A 32 -21.505 11.813 -28.324 1.00 15.44 H new ATOM 0 HD11 ILE A 32 -17.906 14.897 -27.505 1.00 35.12 H new ATOM 0 HD12 ILE A 32 -18.207 13.706 -26.218 1.00 35.12 H new ATOM 0 HD13 ILE A 32 -17.102 13.311 -27.555 1.00 35.12 H new ATOM 491 N GLY A 33 -21.953 11.868 -25.683 1.00 0.23 N ATOM 492 CA GLY A 33 -23.081 12.647 -25.206 1.00 73.42 C ATOM 493 C GLY A 33 -23.429 12.340 -23.763 1.00 74.42 C ATOM 494 O GLY A 33 -24.193 13.071 -23.132 1.00 12.22 O ATOM 0 H GLY A 33 -22.163 10.891 -25.888 1.00 0.23 H new ATOM 0 HA2 GLY A 33 -22.853 13.708 -25.304 1.00 73.42 H new ATOM 0 HA3 GLY A 33 -23.948 12.448 -25.836 1.00 73.42 H new ATOM 498 N LEU A 34 -22.870 11.254 -23.240 1.00 13.45 N ATOM 499 CA LEU A 34 -23.127 10.851 -21.861 1.00 70.34 C ATOM 500 C LEU A 34 -21.926 11.155 -20.972 1.00 2.20 C ATOM 501 O LEU A 34 -22.067 11.341 -19.764 1.00 12.32 O ATOM 502 CB LEU A 34 -23.457 9.358 -21.799 1.00 44.24 C ATOM 503 CG LEU A 34 -24.908 9.004 -21.473 1.00 1.42 C ATOM 504 CD1 LEU A 34 -25.299 9.557 -20.111 1.00 24.21 C ATOM 505 CD2 LEU A 34 -25.841 9.532 -22.552 1.00 55.44 C ATOM 0 H LEU A 34 -22.237 10.637 -23.749 1.00 13.45 H new ATOM 0 HA LEU A 34 -23.980 11.422 -21.494 1.00 70.34 H new ATOM 0 HB2 LEU A 34 -23.202 8.910 -22.759 1.00 44.24 H new ATOM 0 HB3 LEU A 34 -22.814 8.895 -21.050 1.00 44.24 H new ATOM 0 HG LEU A 34 -24.999 7.918 -21.442 1.00 1.42 H new ATOM 0 HD11 LEU A 34 -26.335 9.295 -19.896 1.00 24.21 H new ATOM 0 HD12 LEU A 34 -24.651 9.131 -19.345 1.00 24.21 H new ATOM 0 HD13 LEU A 34 -25.192 10.642 -20.114 1.00 24.21 H new ATOM 0 HD21 LEU A 34 -26.870 9.271 -22.303 1.00 55.44 H new ATOM 0 HD22 LEU A 34 -25.747 10.616 -22.616 1.00 55.44 H new ATOM 0 HD23 LEU A 34 -25.576 9.088 -23.512 1.00 55.44 H new ATOM 517 N MET A 35 -20.745 11.206 -21.579 1.00 4.32 N ATOM 518 CA MET A 35 -19.519 11.492 -20.842 1.00 20.11 C ATOM 519 C MET A 35 -18.867 12.774 -21.348 1.00 44.43 C ATOM 520 O MET A 35 -17.675 13.001 -21.138 1.00 41.33 O ATOM 521 CB MET A 35 -18.539 10.324 -20.967 1.00 72.32 C ATOM 522 CG MET A 35 -17.780 10.027 -19.684 1.00 41.11 C ATOM 523 SD MET A 35 -16.002 9.882 -19.947 1.00 70.50 S ATOM 524 CE MET A 35 -15.951 8.643 -21.240 1.00 33.13 C ATOM 0 H MET A 35 -20.611 11.053 -22.578 1.00 4.32 H new ATOM 0 HA MET A 35 -19.779 11.628 -19.792 1.00 20.11 H new ATOM 0 HB2 MET A 35 -19.087 9.432 -21.270 1.00 72.32 H new ATOM 0 HB3 MET A 35 -17.824 10.544 -21.760 1.00 72.32 H new ATOM 0 HG2 MET A 35 -17.973 10.819 -18.961 1.00 41.11 H new ATOM 0 HG3 MET A 35 -18.156 9.100 -19.250 1.00 41.11 H new ATOM 0 HE1 MET A 35 -14.999 8.114 -21.200 1.00 33.13 H new ATOM 0 HE2 MET A 35 -16.766 7.934 -21.097 1.00 33.13 H new ATOM 0 HE3 MET A 35 -16.057 9.126 -22.211 1.00 33.13 H new ATOM 534 N VAL A 36 -19.655 13.610 -22.017 1.00 11.45 N ATOM 535 CA VAL A 36 -19.154 14.871 -22.552 1.00 70.51 C ATOM 536 C VAL A 36 -20.299 15.823 -22.879 1.00 21.24 C ATOM 537 O VAL A 36 -20.202 17.028 -22.651 1.00 61.04 O ATOM 538 CB VAL A 36 -18.311 14.645 -23.821 1.00 5.20 C ATOM 539 CG1 VAL A 36 -18.498 15.795 -24.798 1.00 55.45 C ATOM 540 CG2 VAL A 36 -16.842 14.475 -23.461 1.00 54.10 C ATOM 0 H VAL A 36 -20.643 13.437 -22.201 1.00 11.45 H new ATOM 0 HA VAL A 36 -18.525 15.315 -21.780 1.00 70.51 H new ATOM 0 HB VAL A 36 -18.652 13.730 -24.304 1.00 5.20 H new ATOM 0 HG11 VAL A 36 -17.895 15.618 -25.688 1.00 55.45 H new ATOM 0 HG12 VAL A 36 -19.549 15.866 -25.080 1.00 55.45 H new ATOM 0 HG13 VAL A 36 -18.185 16.727 -24.327 1.00 55.45 H new ATOM 0 HG21 VAL A 36 -16.261 14.316 -24.369 1.00 54.10 H new ATOM 0 HG22 VAL A 36 -16.485 15.372 -22.954 1.00 54.10 H new ATOM 0 HG23 VAL A 36 -16.726 13.615 -22.801 1.00 54.10 H new ATOM 550 N GLY A 37 -21.385 15.273 -23.413 1.00 70.23 N ATOM 551 CA GLY A 37 -22.534 16.088 -23.762 1.00 70.43 C ATOM 552 C GLY A 37 -23.055 16.890 -22.586 1.00 65.13 C ATOM 553 O GLY A 37 -23.684 16.342 -21.682 1.00 42.41 O ATOM 0 H GLY A 37 -21.490 14.278 -23.610 1.00 70.23 H new ATOM 0 HA2 GLY A 37 -22.261 16.768 -24.569 1.00 70.43 H new ATOM 0 HA3 GLY A 37 -23.329 15.446 -24.141 1.00 70.43 H new ATOM 557 N GLY A 38 -22.790 18.193 -22.597 1.00 40.02 N ATOM 558 CA GLY A 38 -23.242 19.051 -21.517 1.00 62.32 C ATOM 559 C GLY A 38 -22.370 18.937 -20.283 1.00 23.43 C ATOM 560 O GLY A 38 -22.824 19.191 -19.167 1.00 62.01 O ATOM 0 H GLY A 38 -22.271 18.670 -23.334 1.00 40.02 H new ATOM 0 HA2 GLY A 38 -23.250 20.086 -21.858 1.00 62.32 H new ATOM 0 HA3 GLY A 38 -24.269 18.793 -21.258 1.00 62.32 H new ATOM 564 N VAL A 39 -21.113 18.551 -20.481 1.00 50.32 N ATOM 565 CA VAL A 39 -20.175 18.403 -19.375 1.00 1.20 C ATOM 566 C VAL A 39 -18.841 19.071 -19.692 1.00 74.51 C ATOM 567 O VAL A 39 -18.488 20.090 -19.099 1.00 33.22 O ATOM 568 CB VAL A 39 -19.928 16.919 -19.043 1.00 40.53 C ATOM 569 CG1 VAL A 39 -18.981 16.787 -17.860 1.00 51.03 C ATOM 570 CG2 VAL A 39 -21.244 16.210 -18.765 1.00 75.12 C ATOM 0 H VAL A 39 -20.721 18.335 -21.398 1.00 50.32 H new ATOM 0 HA VAL A 39 -20.626 18.891 -18.511 1.00 1.20 H new ATOM 0 HB VAL A 39 -19.461 16.444 -19.906 1.00 40.53 H new ATOM 0 HG11 VAL A 39 -18.818 15.732 -17.640 1.00 51.03 H new ATOM 0 HG12 VAL A 39 -18.028 17.258 -18.102 1.00 51.03 H new ATOM 0 HG13 VAL A 39 -19.417 17.276 -16.989 1.00 51.03 H new ATOM 0 HG21 VAL A 39 -21.051 15.163 -18.532 1.00 75.12 H new ATOM 0 HG22 VAL A 39 -21.741 16.684 -17.919 1.00 75.12 H new ATOM 0 HG23 VAL A 39 -21.885 16.274 -19.644 1.00 75.12 H new ATOM 580 N VAL A 40 -18.104 18.489 -20.633 1.00 23.14 N ATOM 581 CA VAL A 40 -16.809 19.028 -21.031 1.00 22.13 C ATOM 582 C VAL A 40 -16.798 19.396 -22.510 1.00 61.42 C ATOM 583 O VAL A 40 -16.534 18.552 -23.368 1.00 12.13 O ATOM 584 CB VAL A 40 -15.674 18.024 -20.754 1.00 61.01 C ATOM 585 CG1 VAL A 40 -14.326 18.629 -21.115 1.00 2.12 C ATOM 586 CG2 VAL A 40 -15.697 17.582 -19.299 1.00 0.24 C ATOM 0 H VAL A 40 -18.382 17.645 -21.134 1.00 23.14 H new ATOM 0 HA VAL A 40 -16.643 19.926 -20.435 1.00 22.13 H new ATOM 0 HB VAL A 40 -15.830 17.145 -21.379 1.00 61.01 H new ATOM 0 HG11 VAL A 40 -13.536 17.905 -20.913 1.00 2.12 H new ATOM 0 HG12 VAL A 40 -14.316 18.890 -22.173 1.00 2.12 H new ATOM 0 HG13 VAL A 40 -14.158 19.526 -20.518 1.00 2.12 H new ATOM 0 HG21 VAL A 40 -14.888 16.873 -19.121 1.00 0.24 H new ATOM 0 HG22 VAL A 40 -15.567 18.450 -18.653 1.00 0.24 H new ATOM 0 HG23 VAL A 40 -16.652 17.106 -19.079 1.00 0.24 H new