USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 ARG N :NH3+ 166:sc= -0.0925 (180deg=-0.336) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -150:sc= -0.424 (180deg=-1.75!) USER MOD Single : A 6 ASN : amide:sc= -0.0788 X(o=-0.079,f=-0.023) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00774 X(o=-0.0077,f=-0.092) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.961 0.668 3.687 1.00 11.00 N ATOM 2 CA ARG A 1 2.767 1.380 2.710 1.00 3.05 C ATOM 3 C ARG A 1 2.636 0.724 1.334 1.00 62.23 C ATOM 4 O ARG A 1 3.485 0.919 0.466 1.00 11.32 O ATOM 5 CB ARG A 1 4.241 1.397 3.121 1.00 63.51 C ATOM 6 CG ARG A 1 4.592 2.697 3.847 1.00 15.45 C ATOM 7 CD ARG A 1 5.346 3.655 2.921 1.00 74.13 C ATOM 8 NE ARG A 1 4.392 4.344 2.021 1.00 4.54 N ATOM 9 CZ ARG A 1 3.540 5.312 2.420 1.00 42.31 C ATOM 10 NH1 ARG A 1 3.515 5.714 3.708 1.00 24.14 N ATOM 11 NH2 ARG A 1 2.733 5.859 1.531 1.00 61.35 N ATOM 0 H1 ARG A 1 2.235 0.965 4.645 1.00 11.00 H new ATOM 0 H2 ARG A 1 0.956 0.884 3.532 1.00 11.00 H new ATOM 0 H3 ARG A 1 2.115 -0.355 3.584 1.00 11.00 H new ATOM 0 HA ARG A 1 2.402 2.406 2.663 1.00 3.05 H new ATOM 0 HB2 ARG A 1 4.452 0.546 3.769 1.00 63.51 H new ATOM 0 HB3 ARG A 1 4.870 1.288 2.237 1.00 63.51 H new ATOM 0 HG2 ARG A 1 3.681 3.175 4.206 1.00 15.45 H new ATOM 0 HG3 ARG A 1 5.202 2.476 4.722 1.00 15.45 H new ATOM 0 HD2 ARG A 1 5.896 4.388 3.512 1.00 74.13 H new ATOM 0 HD3 ARG A 1 6.080 3.104 2.333 1.00 74.13 H new ATOM 0 HE ARG A 1 4.378 4.070 1.039 1.00 4.54 H new ATOM 0 HH11 ARG A 1 4.143 5.286 4.388 1.00 24.14 H new ATOM 0 HH12 ARG A 1 2.868 6.446 4.001 1.00 24.14 H new ATOM 0 HH21 ARG A 1 2.759 5.549 0.560 1.00 61.35 H new ATOM 0 HH22 ARG A 1 2.083 6.592 1.815 1.00 61.35 H new ATOM 24 N ARG A 2 1.565 -0.040 1.178 1.00 41.43 N ATOM 25 CA ARG A 2 1.311 -0.725 -0.078 1.00 63.22 C ATOM 26 C ARG A 2 -0.191 -0.945 -0.269 1.00 1.13 C ATOM 27 O ARG A 2 -0.624 -2.049 -0.595 1.00 64.44 O ATOM 28 CB ARG A 2 2.026 -2.077 -0.122 1.00 43.10 C ATOM 29 CG ARG A 2 1.905 -2.806 1.218 1.00 31.32 C ATOM 30 CD ARG A 2 2.269 -4.285 1.073 1.00 40.13 C ATOM 31 NE ARG A 2 1.096 -5.129 1.395 1.00 73.30 N ATOM 32 CZ ARG A 2 0.980 -6.428 1.048 1.00 61.02 C ATOM 33 NH1 ARG A 2 1.967 -7.045 0.363 1.00 71.34 N ATOM 34 NH2 ARG A 2 -0.112 -7.087 1.388 1.00 73.11 N ATOM 0 H ARG A 2 0.863 -0.200 1.901 1.00 41.43 H new ATOM 0 HA ARG A 2 1.695 -0.096 -0.882 1.00 63.22 H new ATOM 0 HB2 ARG A 2 1.600 -2.692 -0.914 1.00 43.10 H new ATOM 0 HB3 ARG A 2 3.078 -1.928 -0.365 1.00 43.10 H new ATOM 0 HG2 ARG A 2 2.561 -2.337 1.952 1.00 31.32 H new ATOM 0 HG3 ARG A 2 0.887 -2.714 1.595 1.00 31.32 H new ATOM 0 HD2 ARG A 2 2.605 -4.487 0.056 1.00 40.13 H new ATOM 0 HD3 ARG A 2 3.098 -4.531 1.737 1.00 40.13 H new ATOM 0 HE ARG A 2 0.327 -4.702 1.912 1.00 73.30 H new ATOM 0 HH11 ARG A 2 2.808 -6.529 0.104 1.00 71.34 H new ATOM 0 HH12 ARG A 2 1.872 -8.027 0.105 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -0.853 -6.614 1.905 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -0.215 -8.069 1.133 1.00 73.11 H new ATOM 47 N SER A 3 -0.944 0.125 -0.058 1.00 44.33 N ATOM 48 CA SER A 3 -2.389 0.063 -0.204 1.00 53.52 C ATOM 49 C SER A 3 -3.008 -0.626 1.014 1.00 64.14 C ATOM 50 O SER A 3 -4.201 -0.929 1.021 1.00 44.14 O ATOM 51 CB SER A 3 -2.783 -0.672 -1.487 1.00 21.51 C ATOM 52 OG SER A 3 -3.916 -0.080 -2.115 1.00 64.01 O ATOM 0 H SER A 3 -0.581 1.039 0.213 1.00 44.33 H new ATOM 0 HA SER A 3 -2.770 1.082 -0.271 1.00 53.52 H new ATOM 0 HB2 SER A 3 -1.941 -0.668 -2.180 1.00 21.51 H new ATOM 0 HB3 SER A 3 -3.001 -1.715 -1.255 1.00 21.51 H new ATOM 0 HG SER A 3 -4.135 -0.577 -2.931 1.00 64.01 H new ATOM 58 N ARG A 4 -2.171 -0.853 2.015 1.00 13.22 N ATOM 59 CA ARG A 4 -2.621 -1.502 3.236 1.00 4.11 C ATOM 60 C ARG A 4 -2.960 -0.454 4.297 1.00 41.40 C ATOM 61 O ARG A 4 -3.630 -0.759 5.284 1.00 54.52 O ATOM 62 CB ARG A 4 -1.550 -2.446 3.784 1.00 61.45 C ATOM 63 CG ARG A 4 -2.181 -3.719 4.354 1.00 71.32 C ATOM 64 CD ARG A 4 -1.642 -4.963 3.645 1.00 31.44 C ATOM 65 NE ARG A 4 -2.459 -6.144 4.004 1.00 64.34 N ATOM 66 CZ ARG A 4 -2.251 -6.903 5.101 1.00 31.53 C ATOM 67 NH1 ARG A 4 -1.249 -6.610 5.957 1.00 12.51 N ATOM 68 NH2 ARG A 4 -3.042 -7.936 5.323 1.00 73.10 N ATOM 0 H ARG A 4 -1.183 -0.599 2.006 1.00 13.22 H new ATOM 0 HA ARG A 4 -3.511 -2.083 2.996 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -0.849 -2.707 2.991 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -0.977 -1.940 4.561 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -1.973 -3.786 5.422 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -3.264 -3.673 4.243 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -1.660 -4.813 2.566 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -0.602 -5.130 3.927 1.00 31.44 H new ATOM 0 HE ARG A 4 -3.227 -6.400 3.384 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -0.642 -5.810 5.777 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -1.099 -7.189 6.783 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -3.796 -8.150 4.671 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -2.899 -8.520 6.147 1.00 73.10 H new ATOM 81 N LYS A 5 -2.482 0.759 4.061 1.00 31.13 N ATOM 82 CA LYS A 5 -2.727 1.853 4.985 1.00 25.30 C ATOM 83 C LYS A 5 -4.078 2.495 4.664 1.00 52.43 C ATOM 84 O LYS A 5 -4.782 2.951 5.563 1.00 44.23 O ATOM 85 CB LYS A 5 -1.558 2.840 4.968 1.00 65.21 C ATOM 86 CG LYS A 5 -1.183 3.270 6.389 1.00 51.12 C ATOM 87 CD LYS A 5 -0.510 4.645 6.385 1.00 42.22 C ATOM 88 CE LYS A 5 1.011 4.511 6.298 1.00 72.30 C ATOM 89 NZ LYS A 5 1.512 3.592 7.345 1.00 50.31 N ATOM 0 H LYS A 5 -1.926 1.008 3.243 1.00 31.13 H new ATOM 0 HA LYS A 5 -2.786 1.481 6.008 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -0.696 2.380 4.484 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -1.826 3.716 4.378 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -2.077 3.300 7.012 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -0.512 2.534 6.831 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -0.876 5.230 5.541 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -0.779 5.188 7.291 1.00 42.22 H new ATOM 0 HE2 LYS A 5 1.293 4.138 5.313 1.00 72.30 H new ATOM 0 HE3 LYS A 5 1.475 5.490 6.413 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 2.474 3.873 7.622 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 0.886 3.637 8.174 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 1.528 2.620 6.975 1.00 50.31 H new ATOM 102 N ASN A 6 -4.399 2.509 3.378 1.00 23.22 N ATOM 103 CA ASN A 6 -5.653 3.088 2.926 1.00 41.53 C ATOM 104 C ASN A 6 -6.245 2.211 1.822 1.00 3.14 C ATOM 105 O ASN A 6 -5.746 2.199 0.698 1.00 51.33 O ATOM 106 CB ASN A 6 -5.437 4.490 2.352 1.00 43.31 C ATOM 107 CG ASN A 6 -6.347 5.510 3.041 1.00 34.01 C ATOM 108 OD1 ASN A 6 -7.145 6.189 2.417 1.00 44.12 O ATOM 109 ND2 ASN A 6 -6.181 5.578 4.359 1.00 51.31 N ATOM 0 H ASN A 6 -3.812 2.129 2.635 1.00 23.22 H new ATOM 0 HA ASN A 6 -6.325 3.149 3.782 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -4.395 4.783 2.479 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -5.638 4.483 1.281 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -6.741 6.228 4.911 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -5.494 4.980 4.818 1.00 51.31 H new ATOM 116 N GLY A 7 -7.302 1.497 2.181 1.00 4.03 N ATOM 117 CA GLY A 7 -7.968 0.618 1.234 1.00 10.12 C ATOM 118 C GLY A 7 -9.081 -0.180 1.916 1.00 55.24 C ATOM 119 O GLY A 7 -10.140 -0.398 1.331 1.00 35.53 O ATOM 0 H GLY A 7 -7.714 1.509 3.114 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -8.386 1.207 0.417 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -7.242 -0.066 0.795 1.00 10.12 H new ATOM 123 N ILE A 8 -8.802 -0.594 3.143 1.00 13.44 N ATOM 124 CA ILE A 8 -9.767 -1.363 3.911 1.00 34.31 C ATOM 125 C ILE A 8 -10.271 -0.517 5.082 1.00 71.33 C ATOM 126 O ILE A 8 -11.397 -0.697 5.544 1.00 42.31 O ATOM 127 CB ILE A 8 -9.167 -2.705 4.336 1.00 64.54 C ATOM 128 CG1 ILE A 8 -9.243 -3.724 3.197 1.00 4.34 C ATOM 129 CG2 ILE A 8 -9.829 -3.221 5.613 1.00 1.41 C ATOM 130 CD1 ILE A 8 -7.853 -4.256 2.842 1.00 60.33 C ATOM 0 H ILE A 8 -7.922 -0.412 3.625 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.634 -1.608 3.297 1.00 34.31 H new ATOM 0 HB ILE A 8 -8.111 -2.552 4.561 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -9.890 -4.552 3.488 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -9.694 -3.261 2.319 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -9.384 -4.176 5.893 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -9.679 -2.501 6.417 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -10.897 -3.355 5.441 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -7.936 -4.978 2.030 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -7.216 -3.429 2.528 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -7.415 -4.740 3.715 1.00 60.33 H new ATOM 142 N GLY A 9 -9.412 0.388 5.529 1.00 23.40 N ATOM 143 CA GLY A 9 -9.756 1.262 6.638 1.00 64.01 C ATOM 144 C GLY A 9 -10.850 2.254 6.235 1.00 23.31 C ATOM 145 O GLY A 9 -11.722 2.583 7.038 1.00 23.42 O ATOM 0 H GLY A 9 -8.479 0.535 5.143 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -10.095 0.665 7.485 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -8.870 1.806 6.966 1.00 64.01 H new ATOM 149 N TYR A 10 -10.767 2.704 4.991 1.00 32.14 N ATOM 150 CA TYR A 10 -11.739 3.652 4.472 1.00 31.33 C ATOM 151 C TYR A 10 -13.099 2.984 4.263 1.00 62.51 C ATOM 152 O TYR A 10 -14.138 3.600 4.493 1.00 4.42 O ATOM 153 CB TYR A 10 -11.196 4.112 3.118 1.00 75.02 C ATOM 154 CG TYR A 10 -11.842 3.414 1.919 1.00 35.32 C ATOM 155 CD1 TYR A 10 -11.348 2.204 1.476 1.00 11.53 C ATOM 156 CD2 TYR A 10 -12.920 3.994 1.282 1.00 52.11 C ATOM 157 CE1 TYR A 10 -11.955 1.547 0.348 1.00 34.52 C ATOM 158 CE2 TYR A 10 -13.528 3.337 0.153 1.00 55.12 C ATOM 159 CZ TYR A 10 -13.016 2.146 -0.258 1.00 42.22 C ATOM 160 OH TYR A 10 -13.590 1.525 -1.323 1.00 65.41 O ATOM 0 H TYR A 10 -10.042 2.430 4.328 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.880 4.478 5.169 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -11.347 5.187 3.024 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -10.120 3.937 3.091 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -10.505 1.750 1.976 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -13.308 4.940 1.630 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -11.577 0.600 -0.009 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -14.371 3.780 -0.355 1.00 55.12 H new ATOM 0 HH TYR A 10 -14.337 2.067 -1.654 1.00 65.41 H new ATOM 170 N ALA A 11 -13.048 1.733 3.831 1.00 62.43 N ATOM 171 CA ALA A 11 -14.263 0.974 3.589 1.00 51.34 C ATOM 172 C ALA A 11 -15.169 1.065 4.818 1.00 31.44 C ATOM 173 O ALA A 11 -16.360 1.350 4.696 1.00 51.04 O ATOM 174 CB ALA A 11 -13.903 -0.470 3.235 1.00 34.10 C ATOM 0 H ALA A 11 -12.184 1.225 3.642 1.00 62.43 H new ATOM 0 HA ALA A 11 -14.812 1.389 2.743 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.815 -1.038 3.054 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -13.284 -0.481 2.338 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.353 -0.921 4.061 1.00 34.10 H new ATOM 180 N ILE A 12 -14.571 0.816 5.974 1.00 10.41 N ATOM 181 CA ILE A 12 -15.309 0.866 7.225 1.00 0.11 C ATOM 182 C ILE A 12 -15.676 2.319 7.538 1.00 73.14 C ATOM 183 O ILE A 12 -16.739 2.588 8.095 1.00 4.51 O ATOM 184 CB ILE A 12 -14.521 0.177 8.339 1.00 54.43 C ATOM 185 CG1 ILE A 12 -15.305 0.190 9.654 1.00 15.21 C ATOM 186 CG2 ILE A 12 -13.132 0.798 8.494 1.00 35.32 C ATOM 187 CD1 ILE A 12 -16.742 -0.288 9.440 1.00 12.32 C ATOM 0 H ILE A 12 -13.584 0.579 6.071 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.244 0.312 7.139 1.00 0.11 H new ATOM 0 HB ILE A 12 -14.377 -0.867 8.060 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -14.810 -0.451 10.383 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -15.311 1.198 10.068 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -12.593 0.289 9.293 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -12.580 0.693 7.560 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -13.231 1.855 8.740 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -17.277 -0.269 10.390 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -17.242 0.369 8.729 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -16.733 -1.305 9.049 1.00 12.32 H new ATOM 199 N GLY A 13 -14.775 3.216 7.166 1.00 42.02 N ATOM 200 CA GLY A 13 -14.990 4.634 7.400 1.00 33.53 C ATOM 201 C GLY A 13 -16.162 5.156 6.566 1.00 10.52 C ATOM 202 O GLY A 13 -16.825 6.116 6.953 1.00 23.01 O ATOM 0 H GLY A 13 -13.894 2.989 6.704 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.187 4.806 8.458 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -14.086 5.189 7.150 1.00 33.53 H new ATOM 206 N TYR A 14 -16.380 4.500 5.436 1.00 14.02 N ATOM 207 CA TYR A 14 -17.460 4.886 4.543 1.00 70.43 C ATOM 208 C TYR A 14 -18.819 4.497 5.127 1.00 14.24 C ATOM 209 O TYR A 14 -19.719 5.330 5.220 1.00 60.31 O ATOM 210 CB TYR A 14 -17.233 4.108 3.245 1.00 14.31 C ATOM 211 CG TYR A 14 -18.499 3.912 2.409 1.00 4.42 C ATOM 212 CD1 TYR A 14 -19.207 5.009 1.961 1.00 53.34 C ATOM 213 CD2 TYR A 14 -18.932 2.638 2.101 1.00 41.55 C ATOM 214 CE1 TYR A 14 -20.398 4.824 1.173 1.00 41.30 C ATOM 215 CE2 TYR A 14 -20.123 2.454 1.313 1.00 55.51 C ATOM 216 CZ TYR A 14 -20.798 3.556 0.888 1.00 42.45 C ATOM 217 OH TYR A 14 -21.922 3.382 0.145 1.00 60.40 O ATOM 0 H TYR A 14 -15.827 3.704 5.118 1.00 14.02 H new ATOM 0 HA TYR A 14 -17.463 5.965 4.388 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -16.490 4.633 2.644 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.815 3.131 3.487 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -18.868 6.006 2.201 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -18.378 1.780 2.451 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -20.961 5.674 0.816 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -20.473 1.463 1.065 1.00 55.51 H new ATOM 0 HH TYR A 14 -22.086 2.424 0.019 1.00 60.40 H new ATOM 227 N ALA A 15 -18.925 3.232 5.504 1.00 33.33 N ATOM 228 CA ALA A 15 -20.159 2.723 6.076 1.00 61.23 C ATOM 229 C ALA A 15 -20.405 3.392 7.429 1.00 51.23 C ATOM 230 O ALA A 15 -21.488 3.919 7.679 1.00 13.42 O ATOM 231 CB ALA A 15 -20.081 1.198 6.186 1.00 42.44 C ATOM 0 H ALA A 15 -18.176 2.544 5.424 1.00 33.33 H new ATOM 0 HA ALA A 15 -21.006 2.961 5.432 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -21.007 0.816 6.615 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -19.937 0.769 5.195 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -19.243 0.922 6.826 1.00 42.44 H new ATOM 237 N PHE A 16 -19.379 3.351 8.268 1.00 72.32 N ATOM 238 CA PHE A 16 -19.470 3.948 9.590 1.00 10.04 C ATOM 239 C PHE A 16 -19.586 5.471 9.497 1.00 61.43 C ATOM 240 O PHE A 16 -20.521 6.060 10.037 1.00 11.24 O ATOM 241 CB PHE A 16 -18.180 3.591 10.331 1.00 75.50 C ATOM 242 CG PHE A 16 -18.323 3.569 11.854 1.00 65.01 C ATOM 243 CD1 PHE A 16 -19.155 4.449 12.471 1.00 2.10 C ATOM 244 CD2 PHE A 16 -17.617 2.668 12.590 1.00 14.42 C ATOM 245 CE1 PHE A 16 -19.288 4.428 13.885 1.00 4.54 C ATOM 246 CE2 PHE A 16 -17.751 2.647 14.004 1.00 32.25 C ATOM 247 CZ PHE A 16 -18.583 3.528 14.622 1.00 75.03 C ATOM 0 H PHE A 16 -18.482 2.914 8.058 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.354 3.574 10.107 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -17.839 2.612 9.994 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -17.406 4.309 10.059 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -19.715 5.164 11.886 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -16.955 1.969 12.099 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -19.949 5.127 14.375 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -17.192 1.931 14.589 1.00 32.25 H new ATOM 0 HZ PHE A 16 -18.684 3.513 15.697 1.00 75.03 H new ATOM 257 N GLY A 17 -18.622 6.065 8.809 1.00 31.25 N ATOM 258 CA GLY A 17 -18.604 7.509 8.638 1.00 1.51 C ATOM 259 C GLY A 17 -19.888 7.997 7.965 1.00 71.55 C ATOM 260 O GLY A 17 -20.271 9.156 8.118 1.00 12.31 O ATOM 0 H GLY A 17 -17.848 5.573 8.363 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -18.491 7.992 9.608 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -17.742 7.797 8.037 1.00 1.51 H new ATOM 264 N ALA A 18 -20.518 7.089 7.235 1.00 10.12 N ATOM 265 CA ALA A 18 -21.751 7.412 6.538 1.00 31.33 C ATOM 266 C ALA A 18 -22.852 7.693 7.562 1.00 53.22 C ATOM 267 O ALA A 18 -23.551 8.700 7.467 1.00 31.25 O ATOM 268 CB ALA A 18 -22.116 6.270 5.588 1.00 62.04 C ATOM 0 H ALA A 18 -20.197 6.129 7.111 1.00 10.12 H new ATOM 0 HA ALA A 18 -21.626 8.310 5.934 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -23.041 6.513 5.065 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -21.315 6.131 4.862 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -22.252 5.351 6.159 1.00 62.04 H new ATOM 274 N VAL A 19 -22.972 6.784 8.519 1.00 75.24 N ATOM 275 CA VAL A 19 -23.977 6.920 9.559 1.00 21.44 C ATOM 276 C VAL A 19 -23.592 8.077 10.484 1.00 20.13 C ATOM 277 O VAL A 19 -24.460 8.780 10.999 1.00 40.13 O ATOM 278 CB VAL A 19 -24.145 5.593 10.302 1.00 35.54 C ATOM 279 CG1 VAL A 19 -24.689 4.509 9.369 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.828 5.154 10.945 1.00 4.32 C ATOM 0 H VAL A 19 -22.389 5.950 8.596 1.00 75.24 H new ATOM 0 HA VAL A 19 -24.947 7.159 9.124 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.872 5.744 11.100 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -24.799 3.576 9.921 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -25.659 4.817 8.980 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -23.996 4.361 8.541 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.975 4.208 11.467 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -22.070 5.028 10.172 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.499 5.913 11.655 1.00 4.32 H new ATOM 290 N GLU A 20 -22.290 8.239 10.666 1.00 53.44 N ATOM 291 CA GLU A 20 -21.780 9.299 11.520 1.00 24.40 C ATOM 292 C GLU A 20 -21.995 10.663 10.859 1.00 34.13 C ATOM 293 O GLU A 20 -22.206 11.662 11.544 1.00 2.22 O ATOM 294 CB GLU A 20 -20.302 9.076 11.848 1.00 23.33 C ATOM 295 CG GLU A 20 -20.077 7.683 12.439 1.00 70.53 C ATOM 296 CD GLU A 20 -19.583 7.775 13.884 1.00 11.13 C ATOM 297 OE1 GLU A 20 -20.146 8.537 14.685 1.00 71.23 O ATOM 298 OE2 GLU A 20 -18.577 7.018 14.166 1.00 34.11 O ATOM 0 H GLU A 20 -21.573 7.654 10.237 1.00 53.44 H new ATOM 0 HA GLU A 20 -22.333 9.280 12.459 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -19.703 9.193 10.945 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -19.964 9.834 12.555 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.006 7.114 12.404 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -19.349 7.141 11.836 1.00 70.53 H new ATOM 306 N ARG A 21 -21.934 10.660 9.535 1.00 31.12 N ATOM 307 CA ARG A 21 -22.119 11.883 8.774 1.00 13.02 C ATOM 308 C ARG A 21 -23.438 12.553 9.161 1.00 41.42 C ATOM 309 O ARG A 21 -23.516 13.779 9.248 1.00 24.24 O ATOM 310 CB ARG A 21 -22.117 11.603 7.271 1.00 43.11 C ATOM 311 CG ARG A 21 -20.877 12.200 6.603 1.00 43.42 C ATOM 312 CD ARG A 21 -20.582 11.503 5.272 1.00 4.14 C ATOM 313 NE ARG A 21 -21.444 12.063 4.207 1.00 25.42 N ATOM 314 CZ ARG A 21 -21.126 12.056 2.894 1.00 62.14 C ATOM 315 NH1 ARG A 21 -19.961 11.518 2.475 1.00 72.23 N ATOM 316 NH2 ARG A 21 -21.971 12.583 2.028 1.00 31.42 N ATOM 0 H ARG A 21 -21.759 9.829 8.970 1.00 31.12 H new ATOM 0 HA ARG A 21 -21.288 12.548 9.007 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -22.145 10.527 7.098 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -23.016 12.022 6.818 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -21.028 13.266 6.434 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -20.019 12.101 7.267 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -19.532 11.633 5.008 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -20.756 10.431 5.367 1.00 4.14 H new ATOM 0 HE ARG A 21 -22.333 12.480 4.481 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -19.314 11.113 3.151 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -19.728 11.516 1.482 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -22.849 12.988 2.354 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -21.746 12.586 1.033 1.00 31.42 H new ATOM 329 N ALA A 22 -24.446 11.721 9.381 1.00 25.01 N ATOM 330 CA ALA A 22 -25.759 12.218 9.755 1.00 13.32 C ATOM 331 C ALA A 22 -25.670 12.904 11.120 1.00 3.22 C ATOM 332 O ALA A 22 -26.280 13.951 11.334 1.00 34.04 O ATOM 333 CB ALA A 22 -26.763 11.064 9.748 1.00 13.24 C ATOM 0 H ALA A 22 -24.379 10.706 9.307 1.00 25.01 H new ATOM 0 HA ALA A 22 -26.108 12.959 9.035 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -27.748 11.437 10.029 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -26.811 10.629 8.750 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -26.447 10.302 10.461 1.00 13.24 H new ATOM 339 N VAL A 23 -24.905 12.287 12.008 1.00 25.41 N ATOM 340 CA VAL A 23 -24.728 12.825 13.346 1.00 13.32 C ATOM 341 C VAL A 23 -24.165 14.245 13.250 1.00 62.22 C ATOM 342 O VAL A 23 -24.425 15.080 14.115 1.00 41.33 O ATOM 343 CB VAL A 23 -23.848 11.888 14.175 1.00 61.24 C ATOM 344 CG1 VAL A 23 -23.605 12.459 15.574 1.00 13.45 C ATOM 345 CG2 VAL A 23 -24.458 10.487 14.252 1.00 40.44 C ATOM 0 H VAL A 23 -24.400 11.419 11.827 1.00 25.41 H new ATOM 0 HA VAL A 23 -25.686 12.889 13.861 1.00 13.32 H new ATOM 0 HB VAL A 23 -22.883 11.805 13.675 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -22.977 11.773 16.143 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -23.106 13.425 15.491 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -24.559 12.586 16.086 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -23.812 9.841 14.847 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -25.442 10.544 14.717 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -24.555 10.077 13.247 1.00 40.44 H new ATOM 355 N LEU A 24 -23.404 14.475 12.189 1.00 12.00 N ATOM 356 CA LEU A 24 -22.802 15.778 11.969 1.00 11.05 C ATOM 357 C LEU A 24 -23.773 16.656 11.176 1.00 5.54 C ATOM 358 O LEU A 24 -23.782 17.876 11.333 1.00 33.33 O ATOM 359 CB LEU A 24 -21.429 15.630 11.310 1.00 25.20 C ATOM 360 CG LEU A 24 -20.536 14.518 11.864 1.00 52.31 C ATOM 361 CD1 LEU A 24 -19.268 14.363 11.021 1.00 60.34 C ATOM 362 CD2 LEU A 24 -20.216 14.756 13.341 1.00 44.02 C ATOM 0 H LEU A 24 -23.191 13.780 11.473 1.00 12.00 H new ATOM 0 HA LEU A 24 -22.621 16.279 12.920 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -21.576 15.454 10.245 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -20.898 16.577 11.406 1.00 25.20 H new ATOM 0 HG LEU A 24 -21.083 13.577 11.801 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -18.650 13.566 11.436 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -19.541 14.114 9.996 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -18.708 15.298 11.030 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -19.580 13.951 13.710 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -19.697 15.708 13.452 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -21.142 14.778 13.915 1.00 44.02 H new ATOM 374 N GLY A 25 -24.567 16.001 10.343 1.00 31.43 N ATOM 375 CA GLY A 25 -25.540 16.706 9.525 1.00 73.02 C ATOM 376 C GLY A 25 -24.959 18.017 8.990 1.00 31.34 C ATOM 377 O GLY A 25 -25.536 19.084 9.193 1.00 12.43 O ATOM 0 H GLY A 25 -24.557 14.989 10.216 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -25.847 16.073 8.692 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -26.433 16.913 10.114 1.00 73.02 H new ATOM 381 N GLY A 26 -23.825 17.893 8.318 1.00 0.50 N ATOM 382 CA GLY A 26 -23.159 19.055 7.753 1.00 61.40 C ATOM 383 C GLY A 26 -21.667 18.785 7.545 1.00 23.03 C ATOM 384 O GLY A 26 -20.901 18.744 8.507 1.00 15.52 O ATOM 0 H GLY A 26 -23.350 17.006 8.152 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -23.621 19.316 6.801 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -23.288 19.911 8.416 1.00 61.40 H new ATOM 388 N SER A 27 -21.300 18.610 6.284 1.00 13.12 N ATOM 389 CA SER A 27 -19.913 18.346 5.939 1.00 34.11 C ATOM 390 C SER A 27 -19.733 18.401 4.421 1.00 13.05 C ATOM 391 O SER A 27 -20.589 17.929 3.672 1.00 33.04 O ATOM 392 CB SER A 27 -19.460 16.988 6.478 1.00 4.33 C ATOM 393 OG SER A 27 -19.928 15.910 5.673 1.00 0.23 O ATOM 0 H SER A 27 -21.938 18.646 5.489 1.00 13.12 H new ATOM 0 HA SER A 27 -19.293 19.115 6.401 1.00 34.11 H new ATOM 0 HB2 SER A 27 -18.371 16.961 6.523 1.00 4.33 H new ATOM 0 HB3 SER A 27 -19.824 16.863 7.498 1.00 4.33 H new ATOM 0 HG SER A 27 -19.616 15.061 6.050 1.00 0.23 H new ATOM 399 N ARG A 28 -18.615 18.979 4.010 1.00 70.33 N ATOM 400 CA ARG A 28 -18.310 19.102 2.595 1.00 43.53 C ATOM 401 C ARG A 28 -16.900 19.660 2.400 1.00 22.32 C ATOM 402 O ARG A 28 -16.669 20.481 1.514 1.00 72.04 O ATOM 403 CB ARG A 28 -19.315 20.019 1.892 1.00 60.53 C ATOM 404 CG ARG A 28 -19.825 21.103 2.844 1.00 63.52 C ATOM 405 CD ARG A 28 -18.665 21.920 3.417 1.00 24.21 C ATOM 406 NE ARG A 28 -18.027 22.715 2.344 1.00 52.41 N ATOM 407 CZ ARG A 28 -17.189 23.750 2.565 1.00 1.45 C ATOM 408 NH1 ARG A 28 -16.878 24.123 3.825 1.00 72.51 N ATOM 409 NH2 ARG A 28 -16.676 24.390 1.531 1.00 75.44 N ATOM 0 H ARG A 28 -17.908 19.368 4.633 1.00 70.33 H new ATOM 0 HA ARG A 28 -18.373 18.106 2.156 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -18.845 20.483 1.025 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -20.154 19.430 1.523 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -20.512 21.763 2.315 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -20.387 20.643 3.657 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -19.029 22.581 4.203 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -17.932 21.255 3.873 1.00 24.21 H new ATOM 0 HE ARG A 28 -18.233 22.465 1.377 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -17.277 23.622 4.619 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -16.244 24.906 3.983 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -16.914 24.100 0.582 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -16.041 25.174 1.680 1.00 75.44 H new ATOM 422 N ASP A 29 -15.991 19.190 3.242 1.00 43.15 N ATOM 423 CA ASP A 29 -14.608 19.631 3.175 1.00 14.34 C ATOM 424 C ASP A 29 -13.685 18.455 3.499 1.00 64.13 C ATOM 425 O ASP A 29 -12.731 18.191 2.771 1.00 34.24 O ATOM 426 CB ASP A 29 -14.334 20.742 4.191 1.00 21.22 C ATOM 427 CG ASP A 29 -14.845 20.463 5.607 1.00 54.34 C ATOM 428 OD1 ASP A 29 -15.920 19.874 5.793 1.00 54.13 O ATOM 429 OD2 ASP A 29 -14.079 20.884 6.555 1.00 74.13 O ATOM 0 H ASP A 29 -16.186 18.508 3.975 1.00 43.15 H new ATOM 0 HA ASP A 29 -14.423 20.009 2.169 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -13.259 20.915 4.236 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -14.791 21.664 3.831 1.00 21.22 H new ATOM 435 N TYR A 30 -14.003 17.779 4.594 1.00 41.51 N ATOM 436 CA TYR A 30 -13.214 16.638 5.024 1.00 11.53 C ATOM 437 C TYR A 30 -13.726 16.088 6.357 1.00 53.13 C ATOM 438 O TYR A 30 -13.840 16.827 7.333 1.00 73.45 O ATOM 439 CB TYR A 30 -11.788 17.157 5.214 1.00 62.12 C ATOM 440 CG TYR A 30 -10.860 16.877 4.029 1.00 0.24 C ATOM 441 CD1 TYR A 30 -10.868 15.636 3.425 1.00 44.31 C ATOM 442 CD2 TYR A 30 -10.017 17.866 3.565 1.00 52.24 C ATOM 443 CE1 TYR A 30 -9.995 15.372 2.310 1.00 70.11 C ATOM 444 CE2 TYR A 30 -9.144 17.602 2.450 1.00 64.24 C ATOM 445 CZ TYR A 30 -9.176 16.369 1.878 1.00 33.21 C ATOM 446 OH TYR A 30 -8.352 16.120 0.825 1.00 50.52 O ATOM 0 H TYR A 30 -14.796 18.000 5.196 1.00 41.51 H new ATOM 0 HA TYR A 30 -13.271 15.834 4.290 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -11.824 18.232 5.388 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -11.364 16.703 6.110 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -11.529 14.863 3.788 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -10.012 18.837 4.037 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -9.991 14.405 1.828 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -8.479 18.367 2.077 1.00 64.24 H new ATOM 0 HH TYR A 30 -7.825 16.922 0.625 1.00 50.52 H new ATOM 456 N ASN A 31 -14.020 14.796 6.355 1.00 24.23 N ATOM 457 CA ASN A 31 -14.517 14.140 7.552 1.00 24.22 C ATOM 458 C ASN A 31 -13.353 13.895 8.514 1.00 75.13 C ATOM 459 O ASN A 31 -13.564 13.660 9.702 1.00 72.02 O ATOM 460 CB ASN A 31 -15.145 12.786 7.216 1.00 4.34 C ATOM 461 CG ASN A 31 -16.183 12.387 8.269 1.00 24.52 C ATOM 462 OD1 ASN A 31 -17.116 13.114 8.565 1.00 4.53 O ATOM 463 ND2 ASN A 31 -15.967 11.194 8.816 1.00 11.34 N ATOM 0 H ASN A 31 -13.923 14.186 5.543 1.00 24.23 H new ATOM 0 HA ASN A 31 -15.270 14.786 8.003 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -15.617 12.833 6.235 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -14.367 12.024 7.160 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -16.603 10.837 9.529 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -15.166 10.636 8.522 1.00 11.34 H new ATOM 470 N LYS A 32 -12.149 13.957 7.965 1.00 20.01 N ATOM 471 CA LYS A 32 -10.951 13.745 8.759 1.00 20.33 C ATOM 472 C LYS A 32 -11.069 14.528 10.068 1.00 41.32 C ATOM 473 O LYS A 32 -10.153 14.512 10.889 1.00 2.20 O ATOM 474 CB LYS A 32 -9.701 14.090 7.947 1.00 1.13 C ATOM 475 CG LYS A 32 -9.630 15.591 7.659 1.00 15.21 C ATOM 476 CD LYS A 32 -8.430 16.227 8.364 1.00 71.15 C ATOM 477 CE LYS A 32 -8.043 17.550 7.700 1.00 1.35 C ATOM 478 NZ LYS A 32 -7.098 18.302 8.554 1.00 64.44 N ATOM 0 H LYS A 32 -11.977 14.151 6.979 1.00 20.01 H new ATOM 0 HA LYS A 32 -10.850 12.692 9.023 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -8.811 13.779 8.494 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -9.709 13.536 7.008 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -9.554 15.756 6.584 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -10.549 16.073 7.992 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -8.669 16.399 9.413 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -7.583 15.541 8.338 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -7.589 17.357 6.728 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -8.936 18.149 7.521 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -6.846 19.197 8.088 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -7.544 18.503 9.472 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -6.239 17.735 8.703 1.00 64.44 H new TER 491 LYS A 32