USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.029) USER MOD Single : A 6 ASN : amide:sc= -0.389 X(o=-0.39,f=0) 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= -0.0839 K(o=-0.084,f=-0.74) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.549 0.844 -4.287 1.00 73.41 N ATOM 2 CA ARG A 1 6.831 0.175 -4.102 1.00 1.21 C ATOM 3 C ARG A 1 7.461 0.567 -2.768 1.00 73.33 C ATOM 4 O ARG A 1 7.967 1.678 -2.612 1.00 71.10 O ATOM 5 CB ARG A 1 7.782 0.523 -5.249 1.00 10.13 C ATOM 6 CG ARG A 1 8.608 -0.657 -5.734 1.00 40.22 C ATOM 7 CD ARG A 1 9.081 -0.455 -7.165 1.00 55.34 C ATOM 8 NE ARG A 1 10.452 0.045 -7.224 1.00 33.32 N ATOM 9 CZ ARG A 1 11.171 0.088 -8.340 1.00 1.34 C ATOM 10 NH1 ARG A 1 10.652 -0.335 -9.484 1.00 20.01 N ATOM 11 NH2 ARG A 1 12.412 0.557 -8.312 1.00 63.53 N ATOM 0 H1 ARG A 1 5.139 0.563 -5.200 1.00 73.41 H new ATOM 0 H2 ARG A 1 4.902 0.573 -3.519 1.00 73.41 H new ATOM 0 H3 ARG A 1 5.690 1.874 -4.274 1.00 73.41 H new ATOM 0 HA ARG A 1 6.654 -0.901 -4.099 1.00 1.21 H new ATOM 0 HB2 ARG A 1 7.202 0.917 -6.084 1.00 10.13 H new ATOM 0 HB3 ARG A 1 8.454 1.317 -4.924 1.00 10.13 H new ATOM 0 HG2 ARG A 1 9.470 -0.792 -5.080 1.00 40.22 H new ATOM 0 HG3 ARG A 1 8.014 -1.569 -5.671 1.00 40.22 H new ATOM 0 HD2 ARG A 1 9.016 -1.400 -7.705 1.00 55.34 H new ATOM 0 HD3 ARG A 1 8.417 0.247 -7.670 1.00 55.34 H new ATOM 0 HE ARG A 1 10.881 0.379 -6.361 1.00 33.32 H new ATOM 0 HH11 ARG A 1 9.698 -0.695 -9.509 1.00 20.01 H new ATOM 0 HH12 ARG A 1 11.207 -0.301 -10.339 1.00 20.01 H new ATOM 0 HH21 ARG A 1 12.814 0.884 -7.433 1.00 63.53 H new ATOM 0 HH22 ARG A 1 12.964 0.590 -9.169 1.00 63.53 H new ATOM 25 N ARG A 2 7.425 -0.354 -1.810 1.00 54.50 N ATOM 26 CA ARG A 2 7.990 -0.104 -0.489 1.00 52.15 C ATOM 27 C ARG A 2 9.491 0.155 -0.581 1.00 32.34 C ATOM 28 O ARG A 2 10.244 -0.676 -1.087 1.00 64.25 O ATOM 29 CB ARG A 2 7.721 -1.292 0.436 1.00 4.24 C ATOM 30 CG ARG A 2 8.152 -2.628 -0.147 1.00 14.12 C ATOM 31 CD ARG A 2 6.953 -3.507 -0.469 1.00 3.03 C ATOM 32 NE ARG A 2 6.703 -4.496 0.576 1.00 5.05 N ATOM 33 CZ ARG A 2 7.409 -5.613 0.715 1.00 72.11 C ATOM 34 NH1 ARG A 2 8.402 -5.881 -0.121 1.00 25.51 N ATOM 35 NH2 ARG A 2 7.121 -6.464 1.691 1.00 30.23 N ATOM 0 H ARG A 2 7.011 -1.279 -1.924 1.00 54.50 H new ATOM 0 HA ARG A 2 7.511 0.784 -0.077 1.00 52.15 H new ATOM 0 HB2 ARG A 2 8.242 -1.132 1.380 1.00 4.24 H new ATOM 0 HB3 ARG A 2 6.656 -1.331 0.663 1.00 4.24 H new ATOM 0 HG2 ARG A 2 8.735 -2.460 -1.052 1.00 14.12 H new ATOM 0 HG3 ARG A 2 8.802 -3.142 0.560 1.00 14.12 H new ATOM 0 HD2 ARG A 2 6.069 -2.882 -0.596 1.00 3.03 H new ATOM 0 HD3 ARG A 2 7.122 -4.017 -1.418 1.00 3.03 H new ATOM 0 HE ARG A 2 5.945 -4.320 1.235 1.00 5.05 H new ATOM 0 HH11 ARG A 2 8.626 -5.229 -0.873 1.00 25.51 H new ATOM 0 HH12 ARG A 2 8.943 -6.739 -0.012 1.00 25.51 H new ATOM 0 HH21 ARG A 2 6.357 -6.261 2.336 1.00 30.23 H new ATOM 0 HH22 ARG A 2 7.664 -7.321 1.797 1.00 30.23 H new ATOM 49 N SER A 3 9.918 1.313 -0.087 1.00 33.43 N ATOM 50 CA SER A 3 11.328 1.683 -0.116 1.00 72.12 C ATOM 51 C SER A 3 11.603 2.849 0.828 1.00 21.03 C ATOM 52 O SER A 3 12.544 3.617 0.626 1.00 13.10 O ATOM 53 CB SER A 3 11.750 2.054 -1.539 1.00 72.32 C ATOM 54 OG SER A 3 12.748 1.171 -2.021 1.00 40.15 O ATOM 0 H SER A 3 9.308 2.011 0.338 1.00 33.43 H new ATOM 0 HA SER A 3 11.911 0.824 0.216 1.00 72.12 H new ATOM 0 HB2 SER A 3 10.883 2.023 -2.199 1.00 72.32 H new ATOM 0 HB3 SER A 3 12.126 3.077 -1.555 1.00 72.32 H new ATOM 0 HG SER A 3 13.000 1.428 -2.933 1.00 40.15 H new ATOM 60 N ARG A 4 10.775 2.974 1.860 1.00 3.35 N ATOM 61 CA ARG A 4 10.928 4.047 2.836 1.00 33.22 C ATOM 62 C ARG A 4 10.298 3.661 4.171 1.00 35.12 C ATOM 63 O ARG A 4 9.875 4.522 4.943 1.00 4.11 O ATOM 64 CB ARG A 4 10.291 5.335 2.313 1.00 52.51 C ATOM 65 CG ARG A 4 11.151 6.073 1.300 1.00 64.40 C ATOM 66 CD ARG A 4 10.714 5.773 -0.125 1.00 65.34 C ATOM 67 NE ARG A 4 9.797 6.786 -0.641 1.00 65.53 N ATOM 68 CZ ARG A 4 9.382 6.827 -1.902 1.00 73.52 C ATOM 69 NH1 ARG A 4 9.799 5.916 -2.771 1.00 74.11 N ATOM 70 NH2 ARG A 4 8.547 7.780 -2.296 1.00 74.51 N ATOM 0 H ARG A 4 9.992 2.346 2.042 1.00 3.35 H new ATOM 0 HA ARG A 4 11.994 4.214 2.991 1.00 33.22 H new ATOM 0 HB2 ARG A 4 9.331 5.096 1.856 1.00 52.51 H new ATOM 0 HB3 ARG A 4 10.087 5.997 3.155 1.00 52.51 H new ATOM 0 HG2 ARG A 4 11.090 7.146 1.482 1.00 64.40 H new ATOM 0 HG3 ARG A 4 12.195 5.787 1.430 1.00 64.40 H new ATOM 0 HD2 ARG A 4 11.592 5.717 -0.769 1.00 65.34 H new ATOM 0 HD3 ARG A 4 10.231 4.796 -0.158 1.00 65.34 H new ATOM 0 HE ARG A 4 9.457 7.501 0.002 1.00 65.53 H new ATOM 0 HH11 ARG A 4 10.440 5.181 -2.472 1.00 74.11 H new ATOM 0 HH12 ARG A 4 9.479 5.950 -3.739 1.00 74.11 H new ATOM 0 HH21 ARG A 4 8.223 8.482 -1.630 1.00 74.51 H new ATOM 0 HH22 ARG A 4 8.229 7.811 -3.265 1.00 74.51 H new ATOM 84 N LYS A 5 10.237 2.360 4.437 1.00 54.42 N ATOM 85 CA LYS A 5 9.659 1.859 5.678 1.00 30.30 C ATOM 86 C LYS A 5 10.169 0.455 5.987 1.00 22.12 C ATOM 87 O LYS A 5 10.556 0.160 7.117 1.00 32.02 O ATOM 88 CB LYS A 5 8.131 1.849 5.586 1.00 4.04 C ATOM 89 CG LYS A 5 7.455 2.737 6.616 1.00 34.24 C ATOM 90 CD LYS A 5 6.269 2.039 7.261 1.00 20.23 C ATOM 91 CE LYS A 5 5.285 3.039 7.848 1.00 1.23 C ATOM 92 NZ LYS A 5 4.465 3.695 6.793 1.00 40.45 N ATOM 0 H LYS A 5 10.581 1.634 3.809 1.00 54.42 H new ATOM 0 HA LYS A 5 9.964 2.524 6.486 1.00 30.30 H new ATOM 0 HB2 LYS A 5 7.833 2.172 4.588 1.00 4.04 H new ATOM 0 HB3 LYS A 5 7.774 0.826 5.710 1.00 4.04 H new ATOM 0 HG2 LYS A 5 8.175 3.018 7.384 1.00 34.24 H new ATOM 0 HG3 LYS A 5 7.121 3.659 6.140 1.00 34.24 H new ATOM 0 HD2 LYS A 5 5.762 1.421 6.520 1.00 20.23 H new ATOM 0 HD3 LYS A 5 6.622 1.371 8.046 1.00 20.23 H new ATOM 0 HE2 LYS A 5 4.629 2.531 8.554 1.00 1.23 H new ATOM 0 HE3 LYS A 5 5.830 3.798 8.409 1.00 1.23 H new ATOM 0 HZ1 LYS A 5 3.697 4.238 7.237 1.00 40.45 H new ATOM 0 HZ2 LYS A 5 5.065 4.336 6.235 1.00 40.45 H new ATOM 0 HZ3 LYS A 5 4.059 2.970 6.168 1.00 40.45 H new ATOM 106 N ASN A 6 10.168 -0.406 4.975 1.00 64.41 N ATOM 107 CA ASN A 6 10.632 -1.779 5.139 1.00 24.32 C ATOM 108 C ASN A 6 12.089 -1.811 5.592 1.00 40.33 C ATOM 109 O ASN A 6 12.529 -2.761 6.237 1.00 62.32 O ATOM 110 CB ASN A 6 10.477 -2.552 3.828 1.00 21.40 C ATOM 111 CG ASN A 6 9.373 -3.590 3.896 1.00 51.33 C ATOM 112 OD1 ASN A 6 9.558 -4.674 4.448 1.00 60.44 O ATOM 113 ND2 ASN A 6 8.216 -3.260 3.333 1.00 44.14 N ATOM 0 H ASN A 6 9.851 -0.178 4.033 1.00 64.41 H new ATOM 0 HA ASN A 6 10.021 -2.253 5.907 1.00 24.32 H new ATOM 0 HB2 ASN A 6 10.265 -1.852 3.020 1.00 21.40 H new ATOM 0 HB3 ASN A 6 11.419 -3.043 3.585 1.00 21.40 H new ATOM 0 HD21 ASN A 6 7.436 -3.917 3.348 1.00 44.14 H new ATOM 0 HD22 ASN A 6 8.108 -2.349 2.886 1.00 44.14 H new ATOM 120 N GLY A 7 12.833 -0.763 5.249 1.00 74.13 N ATOM 121 CA GLY A 7 14.231 -0.690 5.628 1.00 24.12 C ATOM 122 C GLY A 7 14.653 0.712 6.023 1.00 72.54 C ATOM 123 O GLY A 7 15.312 1.409 5.251 1.00 60.31 O ATOM 0 H GLY A 7 12.492 0.036 4.715 1.00 74.13 H new ATOM 0 HA2 GLY A 7 14.414 -1.369 6.460 1.00 24.12 H new ATOM 0 HA3 GLY A 7 14.848 -1.031 4.797 1.00 24.12 H new ATOM 127 N ILE A 8 14.271 1.126 7.226 1.00 74.12 N ATOM 128 CA ILE A 8 14.613 2.454 7.720 1.00 32.32 C ATOM 129 C ILE A 8 16.114 2.706 7.625 1.00 33.21 C ATOM 130 O ILE A 8 16.548 3.782 7.218 1.00 44.24 O ATOM 131 CB ILE A 8 14.163 2.644 9.181 1.00 23.40 C ATOM 132 CG1 ILE A 8 12.678 2.306 9.329 1.00 63.14 C ATOM 133 CG2 ILE A 8 14.436 4.069 9.638 1.00 30.10 C ATOM 134 CD1 ILE A 8 12.407 1.189 10.313 1.00 44.44 C ATOM 0 H ILE A 8 13.725 0.561 7.877 1.00 74.12 H new ATOM 0 HA ILE A 8 14.086 3.171 7.090 1.00 32.32 H new ATOM 0 HB ILE A 8 14.735 1.965 9.813 1.00 23.40 H new ATOM 0 HG12 ILE A 8 12.141 3.199 9.649 1.00 63.14 H new ATOM 0 HG13 ILE A 8 12.279 2.025 8.354 1.00 63.14 H new ATOM 0 HG21 ILE A 8 14.113 4.188 10.672 1.00 30.10 H new ATOM 0 HG22 ILE A 8 15.504 4.276 9.566 1.00 30.10 H new ATOM 0 HG23 ILE A 8 13.888 4.766 9.004 1.00 30.10 H new ATOM 0 HD11 ILE A 8 11.334 1.004 10.367 1.00 44.44 H new ATOM 0 HD12 ILE A 8 12.916 0.283 9.984 1.00 44.44 H new ATOM 0 HD13 ILE A 8 12.775 1.475 11.298 1.00 44.44 H new ATOM 146 N GLY A 9 16.902 1.704 8.003 1.00 71.23 N ATOM 147 CA GLY A 9 18.346 1.836 7.951 1.00 62.11 C ATOM 148 C GLY A 9 19.019 0.616 7.353 1.00 51.45 C ATOM 149 O GLY A 9 20.205 0.379 7.580 1.00 23.02 O ATOM 0 H GLY A 9 16.566 0.803 8.344 1.00 71.23 H new ATOM 0 HA2 GLY A 9 18.606 2.716 7.362 1.00 62.11 H new ATOM 0 HA3 GLY A 9 18.729 2.001 8.958 1.00 62.11 H new ATOM 153 N TYR A 10 18.260 -0.160 6.587 1.00 41.43 N ATOM 154 CA TYR A 10 18.789 -1.364 5.957 1.00 11.32 C ATOM 155 C TYR A 10 19.679 -1.011 4.769 1.00 31.52 C ATOM 156 O TYR A 10 20.860 -1.357 4.740 1.00 13.10 O ATOM 157 CB TYR A 10 17.645 -2.270 5.500 1.00 33.34 C ATOM 158 CG TYR A 10 17.043 -3.095 6.616 1.00 63.01 C ATOM 159 CD1 TYR A 10 16.466 -2.485 7.723 1.00 30.52 C ATOM 160 CD2 TYR A 10 17.053 -4.483 6.563 1.00 21.33 C ATOM 161 CE1 TYR A 10 15.916 -3.235 8.745 1.00 11.22 C ATOM 162 CE2 TYR A 10 16.504 -5.240 7.580 1.00 60.51 C ATOM 163 CZ TYR A 10 15.937 -4.612 8.669 1.00 51.23 C ATOM 164 OH TYR A 10 15.390 -5.363 9.684 1.00 2.41 O ATOM 0 H TYR A 10 17.277 0.023 6.387 1.00 41.43 H new ATOM 0 HA TYR A 10 19.392 -1.895 6.694 1.00 11.32 H new ATOM 0 HB2 TYR A 10 16.864 -1.656 5.051 1.00 33.34 H new ATOM 0 HB3 TYR A 10 18.011 -2.939 4.722 1.00 33.34 H new ATOM 0 HD1 TYR A 10 16.447 -1.407 7.786 1.00 30.52 H new ATOM 0 HD2 TYR A 10 17.497 -4.979 5.713 1.00 21.33 H new ATOM 0 HE1 TYR A 10 15.472 -2.745 9.599 1.00 11.22 H new ATOM 0 HE2 TYR A 10 16.519 -6.318 7.522 1.00 60.51 H new ATOM 0 HH TYR A 10 15.486 -6.316 9.475 1.00 2.41 H new ATOM 174 N ALA A 11 19.103 -0.321 3.791 1.00 53.30 N ATOM 175 CA ALA A 11 19.843 0.082 2.601 1.00 33.44 C ATOM 176 C ALA A 11 20.861 1.168 2.930 1.00 51.34 C ATOM 177 O ALA A 11 22.037 1.055 2.583 1.00 21.22 O ATOM 178 CB ALA A 11 18.885 0.562 1.521 1.00 32.03 C ATOM 0 H ALA A 11 18.126 -0.029 3.799 1.00 53.30 H new ATOM 0 HA ALA A 11 20.386 -0.787 2.229 1.00 33.44 H new ATOM 0 HB1 ALA A 11 19.451 0.860 0.638 1.00 32.03 H new ATOM 0 HB2 ALA A 11 18.200 -0.244 1.258 1.00 32.03 H new ATOM 0 HB3 ALA A 11 18.316 1.415 1.892 1.00 32.03 H new ATOM 184 N ILE A 12 20.401 2.221 3.598 1.00 24.42 N ATOM 185 CA ILE A 12 21.273 3.327 3.973 1.00 40.11 C ATOM 186 C ILE A 12 22.489 2.831 4.748 1.00 70.01 C ATOM 187 O ILE A 12 23.627 3.157 4.413 1.00 0.02 O ATOM 188 CB ILE A 12 20.525 4.369 4.825 1.00 1.24 C ATOM 189 CG1 ILE A 12 19.324 4.922 4.056 1.00 13.11 C ATOM 190 CG2 ILE A 12 21.465 5.495 5.231 1.00 70.31 C ATOM 191 CD1 ILE A 12 17.999 4.669 4.741 1.00 1.54 C ATOM 0 H ILE A 12 19.430 2.331 3.890 1.00 24.42 H new ATOM 0 HA ILE A 12 21.603 3.796 3.046 1.00 40.11 H new ATOM 0 HB ILE A 12 20.160 3.882 5.730 1.00 1.24 H new ATOM 0 HG12 ILE A 12 19.454 5.996 3.919 1.00 13.11 H new ATOM 0 HG13 ILE A 12 19.302 4.474 3.063 1.00 13.11 H new ATOM 0 HG21 ILE A 12 20.922 6.224 5.833 1.00 70.31 H new ATOM 0 HG22 ILE A 12 22.291 5.087 5.814 1.00 70.31 H new ATOM 0 HG23 ILE A 12 21.857 5.982 4.338 1.00 70.31 H new ATOM 0 HD11 ILE A 12 17.193 5.088 4.139 1.00 1.54 H new ATOM 0 HD12 ILE A 12 17.847 3.596 4.854 1.00 1.54 H new ATOM 0 HD13 ILE A 12 18.002 5.141 5.724 1.00 1.54 H new ATOM 203 N GLY A 13 22.240 2.038 5.786 1.00 55.12 N ATOM 204 CA GLY A 13 23.324 1.508 6.592 1.00 73.34 C ATOM 205 C GLY A 13 24.244 0.599 5.800 1.00 14.32 C ATOM 206 O GLY A 13 25.443 0.533 6.069 1.00 63.41 O ATOM 0 H GLY A 13 21.307 1.753 6.083 1.00 55.12 H new ATOM 0 HA2 GLY A 13 23.902 2.334 7.006 1.00 73.34 H new ATOM 0 HA3 GLY A 13 22.909 0.955 7.435 1.00 73.34 H new ATOM 210 N TYR A 14 23.681 -0.103 4.823 1.00 22.21 N ATOM 211 CA TYR A 14 24.458 -1.016 3.993 1.00 43.42 C ATOM 212 C TYR A 14 25.633 -0.293 3.342 1.00 45.34 C ATOM 213 O TYR A 14 26.778 -0.733 3.438 1.00 24.34 O ATOM 214 CB TYR A 14 23.570 -1.641 2.916 1.00 12.11 C ATOM 215 CG TYR A 14 24.158 -2.887 2.294 1.00 43.12 C ATOM 216 CD1 TYR A 14 25.067 -2.801 1.246 1.00 74.03 C ATOM 217 CD2 TYR A 14 23.806 -4.150 2.753 1.00 13.10 C ATOM 218 CE1 TYR A 14 25.606 -3.937 0.673 1.00 5.35 C ATOM 219 CE2 TYR A 14 24.342 -5.291 2.188 1.00 54.21 C ATOM 220 CZ TYR A 14 25.241 -5.179 1.148 1.00 23.14 C ATOM 221 OH TYR A 14 25.776 -6.313 0.582 1.00 63.22 O ATOM 0 H TYR A 14 22.690 -0.057 4.586 1.00 22.21 H new ATOM 0 HA TYR A 14 24.850 -1.805 4.634 1.00 43.42 H new ATOM 0 HB2 TYR A 14 22.602 -1.885 3.352 1.00 12.11 H new ATOM 0 HB3 TYR A 14 23.390 -0.904 2.133 1.00 12.11 H new ATOM 0 HD1 TYR A 14 25.357 -1.830 0.873 1.00 74.03 H new ATOM 0 HD2 TYR A 14 23.101 -4.242 3.566 1.00 13.10 H new ATOM 0 HE1 TYR A 14 26.309 -3.853 -0.142 1.00 5.35 H new ATOM 0 HE2 TYR A 14 24.059 -6.265 2.559 1.00 54.21 H new ATOM 0 HH TYR A 14 25.416 -7.105 1.033 1.00 63.22 H new ATOM 231 N ALA A 15 25.340 0.821 2.678 1.00 4.03 N ATOM 232 CA ALA A 15 26.371 1.608 2.013 1.00 65.30 C ATOM 233 C ALA A 15 27.305 2.259 3.028 1.00 41.25 C ATOM 234 O ALA A 15 28.513 2.347 2.808 1.00 63.24 O ATOM 235 CB ALA A 15 25.736 2.665 1.122 1.00 2.14 C ATOM 0 H ALA A 15 24.397 1.198 2.587 1.00 4.03 H new ATOM 0 HA ALA A 15 26.964 0.935 1.393 1.00 65.30 H new ATOM 0 HB1 ALA A 15 26.518 3.245 0.632 1.00 2.14 H new ATOM 0 HB2 ALA A 15 25.117 2.180 0.367 1.00 2.14 H new ATOM 0 HB3 ALA A 15 25.118 3.328 1.728 1.00 2.14 H new ATOM 241 N PHE A 16 26.738 2.716 4.139 1.00 35.30 N ATOM 242 CA PHE A 16 27.519 3.361 5.187 1.00 4.22 C ATOM 243 C PHE A 16 28.564 2.404 5.754 1.00 12.12 C ATOM 244 O PHE A 16 29.729 2.764 5.916 1.00 40.23 O ATOM 245 CB PHE A 16 26.601 3.854 6.308 1.00 62.05 C ATOM 246 CG PHE A 16 26.340 5.332 6.262 1.00 40.41 C ATOM 247 CD1 PHE A 16 27.366 6.238 6.481 1.00 33.45 C ATOM 248 CD2 PHE A 16 25.069 5.817 6.000 1.00 74.10 C ATOM 249 CE1 PHE A 16 27.129 7.599 6.440 1.00 71.22 C ATOM 250 CE2 PHE A 16 24.826 7.177 5.957 1.00 71.23 C ATOM 251 CZ PHE A 16 25.857 8.069 6.178 1.00 30.21 C ATOM 0 H PHE A 16 25.739 2.651 4.337 1.00 35.30 H new ATOM 0 HA PHE A 16 28.034 4.215 4.747 1.00 4.22 H new ATOM 0 HB2 PHE A 16 25.651 3.323 6.249 1.00 62.05 H new ATOM 0 HB3 PHE A 16 27.047 3.602 7.270 1.00 62.05 H new ATOM 0 HD1 PHE A 16 28.363 5.876 6.686 1.00 33.45 H new ATOM 0 HD2 PHE A 16 24.259 5.124 5.827 1.00 74.10 H new ATOM 0 HE1 PHE A 16 27.937 8.294 6.613 1.00 71.22 H new ATOM 0 HE2 PHE A 16 23.831 7.542 5.751 1.00 71.23 H new ATOM 0 HZ PHE A 16 25.669 9.132 6.146 1.00 30.21 H new ATOM 261 N GLY A 17 28.136 1.182 6.055 1.00 22.43 N ATOM 262 CA GLY A 17 29.045 0.191 6.602 1.00 45.33 C ATOM 263 C GLY A 17 30.227 -0.076 5.690 1.00 32.54 C ATOM 264 O GLY A 17 31.324 -0.378 6.158 1.00 4.52 O ATOM 0 H GLY A 17 27.176 0.860 5.930 1.00 22.43 H new ATOM 0 HA2 GLY A 17 29.408 0.531 7.572 1.00 45.33 H new ATOM 0 HA3 GLY A 17 28.504 -0.740 6.772 1.00 45.33 H new ATOM 268 N ALA A 18 30.002 0.032 4.385 1.00 34.31 N ATOM 269 CA ALA A 18 31.056 -0.201 3.406 1.00 2.31 C ATOM 270 C ALA A 18 32.028 0.973 3.358 1.00 45.15 C ATOM 271 O ALA A 18 33.243 0.784 3.298 1.00 64.13 O ATOM 272 CB ALA A 18 30.455 -0.447 2.031 1.00 75.44 C ATOM 0 H ALA A 18 29.099 0.280 3.981 1.00 34.31 H new ATOM 0 HA ALA A 18 31.612 -1.088 3.711 1.00 2.31 H new ATOM 0 HB1 ALA A 18 31.254 -0.619 1.310 1.00 75.44 H new ATOM 0 HB2 ALA A 18 29.806 -1.322 2.069 1.00 75.44 H new ATOM 0 HB3 ALA A 18 29.874 0.424 1.727 1.00 75.44 H new ATOM 278 N VAL A 19 31.486 2.186 3.383 1.00 51.41 N ATOM 279 CA VAL A 19 32.306 3.391 3.342 1.00 13.41 C ATOM 280 C VAL A 19 33.368 3.371 4.436 1.00 72.23 C ATOM 281 O VAL A 19 34.460 3.910 4.263 1.00 64.41 O ATOM 282 CB VAL A 19 31.447 4.660 3.500 1.00 52.22 C ATOM 283 CG1 VAL A 19 32.330 5.896 3.587 1.00 31.40 C ATOM 284 CG2 VAL A 19 30.459 4.781 2.349 1.00 22.10 C ATOM 0 H VAL A 19 30.482 2.361 3.431 1.00 51.41 H new ATOM 0 HA VAL A 19 32.793 3.409 2.367 1.00 13.41 H new ATOM 0 HB VAL A 19 30.881 4.581 4.428 1.00 52.22 H new ATOM 0 HG11 VAL A 19 31.705 6.782 3.698 1.00 31.40 H new ATOM 0 HG12 VAL A 19 32.994 5.809 4.447 1.00 31.40 H new ATOM 0 HG13 VAL A 19 32.925 5.983 2.678 1.00 31.40 H new ATOM 0 HG21 VAL A 19 29.860 5.683 2.477 1.00 22.10 H new ATOM 0 HG22 VAL A 19 31.004 4.837 1.406 1.00 22.10 H new ATOM 0 HG23 VAL A 19 29.804 3.910 2.338 1.00 22.10 H new ATOM 294 N GLU A 20 33.038 2.745 5.561 1.00 25.32 N ATOM 295 CA GLU A 20 33.965 2.654 6.684 1.00 41.55 C ATOM 296 C GLU A 20 35.054 1.621 6.408 1.00 0.53 C ATOM 297 O GLU A 20 36.234 1.866 6.660 1.00 41.03 O ATOM 298 CB GLU A 20 33.214 2.290 7.966 1.00 52.42 C ATOM 299 CG GLU A 20 31.839 2.929 8.068 1.00 73.43 C ATOM 300 CD GLU A 20 31.474 3.304 9.491 1.00 74.41 C ATOM 301 OE1 GLU A 20 31.249 2.385 10.307 1.00 72.14 O ATOM 302 OE2 GLU A 20 31.412 4.515 9.789 1.00 64.41 O ATOM 0 H GLU A 20 32.137 2.294 5.719 1.00 25.32 H new ATOM 0 HA GLU A 20 34.437 3.628 6.813 1.00 41.55 H new ATOM 0 HB2 GLU A 20 33.107 1.207 8.019 1.00 52.42 H new ATOM 0 HB3 GLU A 20 33.811 2.594 8.826 1.00 52.42 H new ATOM 0 HG2 GLU A 20 31.810 3.821 7.442 1.00 73.43 H new ATOM 0 HG3 GLU A 20 31.092 2.239 7.675 1.00 73.43 H new ATOM 309 N ARG A 21 34.649 0.466 5.891 1.00 55.42 N ATOM 310 CA ARG A 21 35.588 -0.605 5.583 1.00 44.30 C ATOM 311 C ARG A 21 36.654 -0.128 4.600 1.00 14.51 C ATOM 312 O ARG A 21 37.783 -0.617 4.608 1.00 52.44 O ATOM 313 CB ARG A 21 34.848 -1.811 5.003 1.00 53.01 C ATOM 314 CG ARG A 21 34.632 -2.933 6.005 1.00 13.24 C ATOM 315 CD ARG A 21 35.855 -3.830 6.110 1.00 42.13 C ATOM 316 NE ARG A 21 35.506 -5.186 6.523 1.00 32.25 N ATOM 317 CZ ARG A 21 36.386 -6.177 6.612 1.00 31.20 C ATOM 318 NH1 ARG A 21 37.661 -5.964 6.318 1.00 60.23 N ATOM 319 NH2 ARG A 21 35.991 -7.384 6.996 1.00 21.42 N ATOM 0 H ARG A 21 33.676 0.248 5.677 1.00 55.42 H new ATOM 0 HA ARG A 21 36.079 -0.901 6.510 1.00 44.30 H new ATOM 0 HB2 ARG A 21 33.880 -1.484 4.622 1.00 53.01 H new ATOM 0 HB3 ARG A 21 35.411 -2.198 4.153 1.00 53.01 H new ATOM 0 HG2 ARG A 21 34.405 -2.510 6.983 1.00 13.24 H new ATOM 0 HG3 ARG A 21 33.768 -3.527 5.707 1.00 13.24 H new ATOM 0 HD2 ARG A 21 36.363 -3.864 5.146 1.00 42.13 H new ATOM 0 HD3 ARG A 21 36.557 -3.403 6.826 1.00 42.13 H new ATOM 0 HE ARG A 21 34.533 -5.383 6.756 1.00 32.25 H new ATOM 0 HH11 ARG A 21 37.968 -5.037 6.023 1.00 60.23 H new ATOM 0 HH12 ARG A 21 38.335 -6.727 6.387 1.00 60.23 H new ATOM 0 HH21 ARG A 21 35.011 -7.552 7.223 1.00 21.42 H new ATOM 0 HH22 ARG A 21 36.667 -8.144 7.064 1.00 21.42 H new ATOM 333 N ALA A 22 36.285 0.830 3.755 1.00 23.11 N ATOM 334 CA ALA A 22 37.209 1.374 2.768 1.00 60.05 C ATOM 335 C ALA A 22 38.431 1.991 3.440 1.00 71.41 C ATOM 336 O ALA A 22 39.568 1.709 3.062 1.00 23.54 O ATOM 337 CB ALA A 22 36.505 2.406 1.899 1.00 62.12 C ATOM 0 H ALA A 22 35.353 1.245 3.735 1.00 23.11 H new ATOM 0 HA ALA A 22 37.550 0.554 2.136 1.00 60.05 H new ATOM 0 HB1 ALA A 22 37.207 2.804 1.166 1.00 62.12 H new ATOM 0 HB2 ALA A 22 35.668 1.936 1.382 1.00 62.12 H new ATOM 0 HB3 ALA A 22 36.135 3.218 2.525 1.00 62.12 H new ATOM 343 N VAL A 23 38.189 2.835 4.438 1.00 73.51 N ATOM 344 CA VAL A 23 39.270 3.491 5.163 1.00 13.13 C ATOM 345 C VAL A 23 39.858 2.569 6.225 1.00 1.24 C ATOM 346 O VAL A 23 41.022 2.705 6.606 1.00 71.14 O ATOM 347 CB VAL A 23 38.786 4.789 5.837 1.00 44.33 C ATOM 348 CG1 VAL A 23 39.966 5.690 6.168 1.00 2.31 C ATOM 349 CG2 VAL A 23 37.787 5.511 4.945 1.00 5.42 C ATOM 0 H VAL A 23 37.254 3.080 4.763 1.00 73.51 H new ATOM 0 HA VAL A 23 40.040 3.735 4.431 1.00 13.13 H new ATOM 0 HB VAL A 23 38.285 4.530 6.769 1.00 44.33 H new ATOM 0 HG11 VAL A 23 39.605 6.602 6.643 1.00 2.31 H new ATOM 0 HG12 VAL A 23 40.642 5.170 6.847 1.00 2.31 H new ATOM 0 HG13 VAL A 23 40.498 5.945 5.251 1.00 2.31 H new ATOM 0 HG21 VAL A 23 37.455 6.426 5.436 1.00 5.42 H new ATOM 0 HG22 VAL A 23 38.261 5.760 3.996 1.00 5.42 H new ATOM 0 HG23 VAL A 23 36.928 4.865 4.763 1.00 5.42 H new ATOM 359 N LEU A 24 39.047 1.631 6.701 1.00 22.31 N ATOM 360 CA LEU A 24 39.487 0.684 7.720 1.00 1.13 C ATOM 361 C LEU A 24 40.700 -0.107 7.241 1.00 21.03 C ATOM 362 O LEU A 24 41.593 -0.428 8.024 1.00 20.51 O ATOM 363 CB LEU A 24 38.350 -0.273 8.081 1.00 54.05 C ATOM 364 CG LEU A 24 38.227 -0.643 9.559 1.00 14.11 C ATOM 365 CD1 LEU A 24 36.852 -0.269 10.090 1.00 14.34 C ATOM 366 CD2 LEU A 24 38.493 -2.128 9.761 1.00 14.43 C ATOM 0 H LEU A 24 38.081 1.506 6.398 1.00 22.31 H new ATOM 0 HA LEU A 24 39.772 1.250 8.607 1.00 1.13 H new ATOM 0 HB2 LEU A 24 37.410 0.175 7.760 1.00 54.05 H new ATOM 0 HB3 LEU A 24 38.478 -1.191 7.507 1.00 54.05 H new ATOM 0 HG LEU A 24 38.975 -0.081 10.118 1.00 14.11 H new ATOM 0 HD11 LEU A 24 36.783 -0.540 11.144 1.00 14.34 H new ATOM 0 HD12 LEU A 24 36.699 0.805 9.981 1.00 14.34 H new ATOM 0 HD13 LEU A 24 36.087 -0.803 9.527 1.00 14.34 H new ATOM 0 HD21 LEU A 24 38.401 -2.373 10.819 1.00 14.43 H new ATOM 0 HD22 LEU A 24 37.769 -2.708 9.190 1.00 14.43 H new ATOM 0 HD23 LEU A 24 39.500 -2.367 9.419 1.00 14.43 H new ATOM 378 N GLY A 25 40.726 -0.416 5.948 1.00 31.23 N ATOM 379 CA GLY A 25 41.835 -1.165 5.387 1.00 72.14 C ATOM 380 C GLY A 25 43.125 -0.370 5.376 1.00 42.01 C ATOM 381 O GLY A 25 44.212 -0.938 5.282 1.00 22.53 O ATOM 0 H GLY A 25 39.999 -0.161 5.279 1.00 31.23 H new ATOM 0 HA2 GLY A 25 41.980 -2.079 5.963 1.00 72.14 H new ATOM 0 HA3 GLY A 25 41.588 -1.465 4.369 1.00 72.14 H new ATOM 385 N GLY A 26 43.006 0.951 5.470 1.00 34.04 N ATOM 386 CA GLY A 26 44.180 1.804 5.467 1.00 15.25 C ATOM 387 C GLY A 26 44.127 2.866 6.548 1.00 22.00 C ATOM 388 O GLY A 26 44.409 4.036 6.292 1.00 44.42 O ATOM 0 H GLY A 26 42.117 1.446 5.548 1.00 34.04 H new ATOM 0 HA2 GLY A 26 45.071 1.192 5.607 1.00 15.25 H new ATOM 0 HA3 GLY A 26 44.273 2.285 4.493 1.00 15.25 H new ATOM 392 N SER A 27 43.764 2.458 7.760 1.00 74.24 N ATOM 393 CA SER A 27 43.670 3.384 8.882 1.00 33.10 C ATOM 394 C SER A 27 43.463 2.630 10.192 1.00 13.23 C ATOM 395 O SER A 27 42.896 1.537 10.210 1.00 44.24 O ATOM 396 CB SER A 27 42.522 4.371 8.662 1.00 71.05 C ATOM 397 OG SER A 27 42.488 5.351 9.685 1.00 63.14 O ATOM 0 H SER A 27 43.530 1.492 7.990 1.00 74.24 H new ATOM 0 HA SER A 27 44.607 3.937 8.945 1.00 33.10 H new ATOM 0 HB2 SER A 27 42.637 4.857 7.693 1.00 71.05 H new ATOM 0 HB3 SER A 27 41.575 3.832 8.639 1.00 71.05 H new ATOM 0 HG SER A 27 41.747 5.970 9.520 1.00 63.14 H new ATOM 403 N ARG A 28 43.926 3.223 11.288 1.00 61.30 N ATOM 404 CA ARG A 28 43.794 2.608 12.603 1.00 34.22 C ATOM 405 C ARG A 28 43.777 3.669 13.700 1.00 30.50 C ATOM 406 O ARG A 28 44.116 3.391 14.851 1.00 55.22 O ATOM 407 CB ARG A 28 44.939 1.624 12.848 1.00 44.14 C ATOM 408 CG ARG A 28 46.270 2.299 13.137 1.00 22.01 C ATOM 409 CD ARG A 28 47.430 1.530 12.524 1.00 31.42 C ATOM 410 NE ARG A 28 47.427 0.125 12.923 1.00 35.23 N ATOM 411 CZ ARG A 28 48.374 -0.740 12.578 1.00 3.50 C ATOM 412 NH1 ARG A 28 49.396 -0.345 11.831 1.00 3.54 N ATOM 413 NH2 ARG A 28 48.301 -2.002 12.980 1.00 2.13 N ATOM 0 H ARG A 28 44.396 4.128 11.291 1.00 61.30 H new ATOM 0 HA ARG A 28 42.848 2.067 12.629 1.00 34.22 H new ATOM 0 HB2 ARG A 28 44.679 0.978 13.687 1.00 44.14 H new ATOM 0 HB3 ARG A 28 45.049 0.982 11.974 1.00 44.14 H new ATOM 0 HG2 ARG A 28 46.257 3.315 12.743 1.00 22.01 H new ATOM 0 HG3 ARG A 28 46.413 2.377 14.215 1.00 22.01 H new ATOM 0 HD2 ARG A 28 47.376 1.598 11.437 1.00 31.42 H new ATOM 0 HD3 ARG A 28 48.370 1.991 12.826 1.00 31.42 H new ATOM 0 HE ARG A 28 46.655 -0.211 13.499 1.00 35.23 H new ATOM 0 HH11 ARG A 28 49.456 0.625 11.520 1.00 3.54 H new ATOM 0 HH12 ARG A 28 50.122 -1.011 11.567 1.00 3.54 H new ATOM 0 HH21 ARG A 28 47.517 -2.310 13.555 1.00 2.13 H new ATOM 0 HH22 ARG A 28 49.029 -2.665 12.714 1.00 2.13 H new ATOM 427 N ASP A 29 43.382 4.883 13.335 1.00 14.11 N ATOM 428 CA ASP A 29 43.320 5.986 14.288 1.00 62.43 C ATOM 429 C ASP A 29 42.446 5.622 15.484 1.00 41.11 C ATOM 430 O ASP A 29 42.741 5.998 16.619 1.00 45.25 O ATOM 431 CB ASP A 29 42.779 7.245 13.609 1.00 62.22 C ATOM 432 CG ASP A 29 43.518 7.574 12.327 1.00 43.42 C ATOM 433 OD1 ASP A 29 44.742 7.332 12.268 1.00 62.11 O ATOM 434 OD2 ASP A 29 42.873 8.074 11.382 1.00 72.11 O ATOM 0 H ASP A 29 43.100 5.129 12.386 1.00 14.11 H new ATOM 0 HA ASP A 29 44.331 6.182 14.646 1.00 62.43 H new ATOM 0 HB2 ASP A 29 41.720 7.110 13.390 1.00 62.22 H new ATOM 0 HB3 ASP A 29 42.857 8.087 14.296 1.00 62.22 H new ATOM 439 N TYR A 30 41.369 4.890 15.222 1.00 1.02 N ATOM 440 CA TYR A 30 40.450 4.479 16.277 1.00 72.24 C ATOM 441 C TYR A 30 40.052 5.667 17.146 1.00 14.33 C ATOM 442 O TYR A 30 40.451 5.764 18.306 1.00 63.43 O ATOM 443 CB TYR A 30 41.087 3.390 17.142 1.00 41.22 C ATOM 444 CG TYR A 30 40.799 1.987 16.659 1.00 63.34 C ATOM 445 CD1 TYR A 30 41.300 1.532 15.445 1.00 2.01 C ATOM 446 CD2 TYR A 30 40.027 1.115 17.416 1.00 31.14 C ATOM 447 CE1 TYR A 30 41.039 0.251 15.000 1.00 70.25 C ATOM 448 CE2 TYR A 30 39.762 -0.169 16.979 1.00 12.44 C ATOM 449 CZ TYR A 30 40.270 -0.596 15.770 1.00 14.32 C ATOM 450 OH TYR A 30 40.008 -1.873 15.330 1.00 23.25 O ATOM 0 H TYR A 30 41.111 4.569 14.289 1.00 1.02 H new ATOM 0 HA TYR A 30 39.552 4.080 15.806 1.00 72.24 H new ATOM 0 HB2 TYR A 30 42.166 3.542 17.167 1.00 41.22 H new ATOM 0 HB3 TYR A 30 40.727 3.494 18.166 1.00 41.22 H new ATOM 0 HD1 TYR A 30 41.904 2.192 14.839 1.00 2.01 H new ATOM 0 HD2 TYR A 30 39.627 1.446 18.363 1.00 31.14 H new ATOM 0 HE1 TYR A 30 41.435 -0.086 14.053 1.00 70.25 H new ATOM 0 HE2 TYR A 30 39.161 -0.834 17.581 1.00 12.44 H new ATOM 0 HH TYR A 30 39.454 -2.339 15.990 1.00 23.25 H new ATOM 460 N ASN A 31 39.260 6.570 16.576 1.00 0.25 N ATOM 461 CA ASN A 31 38.806 7.753 17.299 1.00 44.34 C ATOM 462 C ASN A 31 38.150 7.366 18.620 1.00 30.51 C ATOM 463 O ASN A 31 38.610 7.757 19.693 1.00 32.32 O ATOM 464 CB ASN A 31 37.822 8.553 16.442 1.00 31.45 C ATOM 465 CG ASN A 31 38.201 10.017 16.341 1.00 43.35 C ATOM 466 OD1 ASN A 31 38.782 10.585 17.266 1.00 51.55 O ATOM 467 ND2 ASN A 31 37.874 10.636 15.212 1.00 14.01 N ATOM 0 H ASN A 31 38.920 6.505 15.617 1.00 0.25 H new ATOM 0 HA ASN A 31 39.677 8.372 17.515 1.00 44.34 H new ATOM 0 HB2 ASN A 31 37.781 8.121 15.442 1.00 31.45 H new ATOM 0 HB3 ASN A 31 36.822 8.468 16.867 1.00 31.45 H new ATOM 0 HD21 ASN A 31 38.104 11.622 15.086 1.00 14.01 H new ATOM 0 HD22 ASN A 31 37.393 10.126 14.472 1.00 14.01 H new ATOM 474 N LYS A 32 37.072 6.593 18.535 1.00 41.22 N ATOM 475 CA LYS A 32 36.352 6.150 19.723 1.00 61.34 C ATOM 476 C LYS A 32 35.579 4.865 19.442 1.00 21.02 C ATOM 477 O LYS A 32 36.168 3.830 19.129 1.00 44.33 O ATOM 478 CB LYS A 32 35.392 7.242 20.199 1.00 33.43 C ATOM 479 CG LYS A 32 34.206 7.455 19.274 1.00 1.12 C ATOM 480 CD LYS A 32 33.252 8.503 19.823 1.00 43.00 C ATOM 481 CE LYS A 32 31.826 8.259 19.353 1.00 3.15 C ATOM 482 NZ LYS A 32 31.353 9.333 18.436 1.00 31.34 N ATOM 0 H LYS A 32 36.678 6.260 17.655 1.00 41.22 H new ATOM 0 HA LYS A 32 37.082 5.950 20.507 1.00 61.34 H new ATOM 0 HB2 LYS A 32 35.025 6.984 21.193 1.00 33.43 H new ATOM 0 HB3 LYS A 32 35.940 8.179 20.295 1.00 33.43 H new ATOM 0 HG2 LYS A 32 34.561 7.764 18.291 1.00 1.12 H new ATOM 0 HG3 LYS A 32 33.675 6.513 19.139 1.00 1.12 H new ATOM 0 HD2 LYS A 32 33.284 8.491 20.912 1.00 43.00 H new ATOM 0 HD3 LYS A 32 33.576 9.494 19.505 1.00 43.00 H new ATOM 0 HE2 LYS A 32 31.771 7.297 18.844 1.00 3.15 H new ATOM 0 HE3 LYS A 32 31.164 8.201 20.217 1.00 3.15 H new ATOM 0 HZ1 LYS A 32 30.377 9.130 18.138 1.00 31.34 H new ATOM 0 HZ2 LYS A 32 31.381 10.248 18.929 1.00 31.34 H new ATOM 0 HZ3 LYS A 32 31.970 9.372 17.599 1.00 31.34 H new TER 496 LYS A 32