USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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+ -156:sc= -0.0176 (180deg=-0.343) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00431) USER MOD Single : A 6 ASN : amide:sc= -0.0704 X(o=-0.07,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= -0.0103 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.175 X(o=-0.17,f=-0.37) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= -0.0562 (180deg=-0.299) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.543 7.457 -1.179 1.00 13.12 N ATOM 2 CA ARG A 1 5.202 6.376 -0.262 1.00 13.35 C ATOM 3 C ARG A 1 6.168 5.206 -0.417 1.00 61.25 C ATOM 4 O ARG A 1 5.818 4.170 -0.983 1.00 33.11 O ATOM 5 CB ARG A 1 3.768 5.904 -0.507 1.00 74.20 C ATOM 6 CG ARG A 1 2.714 6.927 -0.117 1.00 51.52 C ATOM 7 CD ARG A 1 1.444 6.759 -0.936 1.00 53.01 C ATOM 8 NE ARG A 1 1.366 7.723 -2.030 1.00 51.32 N ATOM 9 CZ ARG A 1 0.381 7.746 -2.921 1.00 51.11 C ATOM 10 NH1 ARG A 1 -0.605 6.862 -2.847 1.00 44.24 N ATOM 11 NH2 ARG A 1 0.380 8.655 -3.888 1.00 61.31 N ATOM 0 H1 ARG A 1 5.175 8.356 -0.808 1.00 13.12 H new ATOM 0 H2 ARG A 1 6.577 7.519 -1.274 1.00 13.12 H new ATOM 0 H3 ARG A 1 5.121 7.268 -2.110 1.00 13.12 H new ATOM 0 HA ARG A 1 5.282 6.758 0.756 1.00 13.35 H new ATOM 0 HB2 ARG A 1 3.651 5.659 -1.563 1.00 74.20 H new ATOM 0 HB3 ARG A 1 3.596 4.986 0.055 1.00 74.20 H new ATOM 0 HG2 ARG A 1 2.481 6.825 0.943 1.00 51.52 H new ATOM 0 HG3 ARG A 1 3.110 7.932 -0.261 1.00 51.52 H new ATOM 0 HD2 ARG A 1 1.405 5.748 -1.341 1.00 53.01 H new ATOM 0 HD3 ARG A 1 0.576 6.876 -0.287 1.00 53.01 H new ATOM 0 HE ARG A 1 2.109 8.417 -2.115 1.00 51.32 H new ATOM 0 HH11 ARG A 1 -0.608 6.162 -2.105 1.00 44.24 H new ATOM 0 HH12 ARG A 1 -1.360 6.882 -3.532 1.00 44.24 H new ATOM 0 HH21 ARG A 1 1.136 9.337 -3.948 1.00 61.31 H new ATOM 0 HH22 ARG A 1 -0.377 8.672 -4.572 1.00 61.31 H new ATOM 25 N ARG A 2 7.385 5.379 0.087 1.00 23.22 N ATOM 26 CA ARG A 2 8.403 4.338 0.002 1.00 35.24 C ATOM 27 C ARG A 2 8.224 3.311 1.117 1.00 1.21 C ATOM 28 O ARG A 2 7.869 3.658 2.243 1.00 11.43 O ATOM 29 CB ARG A 2 9.801 4.954 0.081 1.00 73.22 C ATOM 30 CG ARG A 2 10.123 5.561 1.436 1.00 4.41 C ATOM 31 CD ARG A 2 11.394 6.396 1.384 1.00 32.44 C ATOM 32 NE ARG A 2 11.240 7.575 0.536 1.00 22.43 N ATOM 33 CZ ARG A 2 10.578 8.665 0.907 1.00 44.22 C ATOM 34 NH1 ARG A 2 10.012 8.726 2.104 1.00 3.42 N ATOM 35 NH2 ARG A 2 10.482 9.698 0.079 1.00 64.31 N ATOM 0 H ARG A 2 7.691 6.230 0.559 1.00 23.22 H new ATOM 0 HA ARG A 2 8.290 3.832 -0.957 1.00 35.24 H new ATOM 0 HB2 ARG A 2 10.540 4.187 -0.149 1.00 73.22 H new ATOM 0 HB3 ARG A 2 9.893 5.725 -0.684 1.00 73.22 H new ATOM 0 HG2 ARG A 2 9.291 6.183 1.764 1.00 4.41 H new ATOM 0 HG3 ARG A 2 10.238 4.767 2.174 1.00 4.41 H new ATOM 0 HD2 ARG A 2 11.664 6.708 2.393 1.00 32.44 H new ATOM 0 HD3 ARG A 2 12.214 5.784 1.009 1.00 32.44 H new ATOM 0 HE ARG A 2 11.664 7.561 -0.392 1.00 22.43 H new ATOM 0 HH11 ARG A 2 10.084 7.934 2.743 1.00 3.42 H new ATOM 0 HH12 ARG A 2 9.504 9.565 2.386 1.00 3.42 H new ATOM 0 HH21 ARG A 2 10.917 9.655 -0.843 1.00 64.31 H new ATOM 0 HH22 ARG A 2 9.973 10.535 0.364 1.00 64.31 H new ATOM 49 N SER A 3 8.473 2.046 0.795 1.00 75.15 N ATOM 50 CA SER A 3 8.335 0.968 1.767 1.00 42.00 C ATOM 51 C SER A 3 8.965 -0.319 1.244 1.00 73.44 C ATOM 52 O SER A 3 10.044 -0.718 1.682 1.00 73.41 O ATOM 53 CB SER A 3 6.859 0.732 2.093 1.00 62.42 C ATOM 54 OG SER A 3 6.698 -0.391 2.942 1.00 31.21 O ATOM 0 H SER A 3 8.771 1.742 -0.132 1.00 75.15 H new ATOM 0 HA SER A 3 8.857 1.264 2.677 1.00 42.00 H new ATOM 0 HB2 SER A 3 6.443 1.618 2.573 1.00 62.42 H new ATOM 0 HB3 SER A 3 6.300 0.578 1.170 1.00 62.42 H new ATOM 0 HG SER A 3 5.746 -0.520 3.137 1.00 31.21 H new ATOM 60 N ARG A 4 8.282 -0.965 0.303 1.00 2.43 N ATOM 61 CA ARG A 4 8.773 -2.208 -0.280 1.00 12.52 C ATOM 62 C ARG A 4 9.734 -1.926 -1.431 1.00 4.24 C ATOM 63 O ARG A 4 9.549 -2.418 -2.544 1.00 21.12 O ATOM 64 CB ARG A 4 7.603 -3.060 -0.775 1.00 41.24 C ATOM 65 CG ARG A 4 6.864 -3.786 0.337 1.00 40.51 C ATOM 66 CD ARG A 4 7.331 -5.227 0.468 1.00 4.44 C ATOM 67 NE ARG A 4 8.359 -5.377 1.495 1.00 30.22 N ATOM 68 CZ ARG A 4 9.132 -6.451 1.609 1.00 64.21 C ATOM 69 NH1 ARG A 4 8.996 -7.463 0.763 1.00 33.23 N ATOM 70 NH2 ARG A 4 10.045 -6.514 2.570 1.00 64.13 N ATOM 0 H ARG A 4 7.388 -0.648 -0.071 1.00 2.43 H new ATOM 0 HA ARG A 4 9.311 -2.756 0.494 1.00 12.52 H new ATOM 0 HB2 ARG A 4 6.900 -2.421 -1.310 1.00 41.24 H new ATOM 0 HB3 ARG A 4 7.976 -3.793 -1.491 1.00 41.24 H new ATOM 0 HG2 ARG A 4 7.021 -3.264 1.281 1.00 40.51 H new ATOM 0 HG3 ARG A 4 5.793 -3.766 0.137 1.00 40.51 H new ATOM 0 HD2 ARG A 4 6.480 -5.863 0.711 1.00 4.44 H new ATOM 0 HD3 ARG A 4 7.722 -5.570 -0.490 1.00 4.44 H new ATOM 0 HE ARG A 4 8.490 -4.615 2.161 1.00 30.22 H new ATOM 0 HH11 ARG A 4 8.296 -7.418 0.022 1.00 33.23 H new ATOM 0 HH12 ARG A 4 9.591 -8.286 0.853 1.00 33.23 H new ATOM 0 HH21 ARG A 4 10.154 -5.737 3.222 1.00 64.13 H new ATOM 0 HH22 ARG A 4 10.638 -7.339 2.657 1.00 64.13 H new ATOM 84 N LYS A 5 10.762 -1.130 -1.155 1.00 0.03 N ATOM 85 CA LYS A 5 11.754 -0.782 -2.165 1.00 71.32 C ATOM 86 C LYS A 5 12.952 -0.080 -1.533 1.00 74.41 C ATOM 87 O LYS A 5 14.095 -0.311 -1.924 1.00 1.20 O ATOM 88 CB LYS A 5 11.129 0.116 -3.235 1.00 1.11 C ATOM 89 CG LYS A 5 11.970 0.239 -4.493 1.00 65.15 C ATOM 90 CD LYS A 5 11.582 -0.804 -5.528 1.00 31.00 C ATOM 91 CE LYS A 5 11.438 -0.190 -6.912 1.00 45.30 C ATOM 92 NZ LYS A 5 10.205 0.636 -7.027 1.00 53.21 N ATOM 0 H LYS A 5 10.930 -0.714 -0.239 1.00 0.03 H new ATOM 0 HA LYS A 5 12.101 -1.705 -2.631 1.00 71.32 H new ATOM 0 HB2 LYS A 5 10.148 -0.279 -3.501 1.00 1.11 H new ATOM 0 HB3 LYS A 5 10.970 1.110 -2.816 1.00 1.11 H new ATOM 0 HG2 LYS A 5 11.849 1.236 -4.917 1.00 65.15 H new ATOM 0 HG3 LYS A 5 13.024 0.127 -4.239 1.00 65.15 H new ATOM 0 HD2 LYS A 5 12.337 -1.590 -5.554 1.00 31.00 H new ATOM 0 HD3 LYS A 5 10.642 -1.274 -5.238 1.00 31.00 H new ATOM 0 HE2 LYS A 5 12.310 0.427 -7.128 1.00 45.30 H new ATOM 0 HE3 LYS A 5 11.415 -0.982 -7.660 1.00 45.30 H new ATOM 0 HZ1 LYS A 5 10.099 0.967 -8.007 1.00 53.21 H new ATOM 0 HZ2 LYS A 5 9.378 0.063 -6.764 1.00 53.21 H new ATOM 0 HZ3 LYS A 5 10.276 1.456 -6.391 1.00 53.21 H new ATOM 106 N ASN A 6 12.681 0.776 -0.553 1.00 73.32 N ATOM 107 CA ASN A 6 13.737 1.510 0.134 1.00 51.43 C ATOM 108 C ASN A 6 14.794 0.557 0.682 1.00 2.14 C ATOM 109 O ASN A 6 15.973 0.899 0.760 1.00 43.32 O ATOM 110 CB ASN A 6 13.148 2.346 1.272 1.00 40.53 C ATOM 111 CG ASN A 6 14.219 2.958 2.154 1.00 42.54 C ATOM 112 OD1 ASN A 6 14.746 4.031 1.856 1.00 32.23 O ATOM 113 ND2 ASN A 6 14.547 2.277 3.245 1.00 12.35 N ATOM 0 H ASN A 6 11.739 0.978 -0.217 1.00 73.32 H new ATOM 0 HA ASN A 6 14.212 2.174 -0.588 1.00 51.43 H new ATOM 0 HB2 ASN A 6 12.529 3.139 0.853 1.00 40.53 H new ATOM 0 HB3 ASN A 6 12.495 1.719 1.880 1.00 40.53 H new ATOM 0 HD21 ASN A 6 15.262 2.639 3.876 1.00 12.35 H new ATOM 0 HD22 ASN A 6 14.084 1.392 3.452 1.00 12.35 H new ATOM 120 N GLY A 7 14.363 -0.642 1.062 1.00 54.01 N ATOM 121 CA GLY A 7 15.284 -1.627 1.598 1.00 41.40 C ATOM 122 C GLY A 7 15.723 -1.300 3.012 1.00 64.25 C ATOM 123 O GLY A 7 16.568 -0.429 3.220 1.00 23.13 O ATOM 0 H GLY A 7 13.392 -0.949 1.008 1.00 54.01 H new ATOM 0 HA2 GLY A 7 14.810 -2.608 1.586 1.00 41.40 H new ATOM 0 HA3 GLY A 7 16.161 -1.689 0.954 1.00 41.40 H new ATOM 127 N ILE A 8 15.148 -1.999 3.984 1.00 3.03 N ATOM 128 CA ILE A 8 15.485 -1.778 5.385 1.00 25.01 C ATOM 129 C ILE A 8 16.956 -2.080 5.651 1.00 63.23 C ATOM 130 O ILE A 8 17.755 -1.174 5.885 1.00 53.14 O ATOM 131 CB ILE A 8 14.618 -2.646 6.316 1.00 4.45 C ATOM 132 CG1 ILE A 8 13.133 -2.390 6.052 1.00 44.34 C ATOM 133 CG2 ILE A 8 14.959 -2.363 7.772 1.00 32.32 C ATOM 134 CD1 ILE A 8 12.712 -0.959 6.306 1.00 60.35 C ATOM 0 H ILE A 8 14.447 -2.723 3.828 1.00 3.03 H new ATOM 0 HA ILE A 8 15.289 -0.727 5.595 1.00 25.01 H new ATOM 0 HB ILE A 8 14.828 -3.696 6.110 1.00 4.45 H new ATOM 0 HG12 ILE A 8 12.906 -2.649 5.018 1.00 44.34 H new ATOM 0 HG13 ILE A 8 12.541 -3.052 6.683 1.00 44.34 H new ATOM 0 HG21 ILE A 8 14.338 -2.984 8.418 1.00 32.32 H new ATOM 0 HG22 ILE A 8 16.010 -2.591 7.950 1.00 32.32 H new ATOM 0 HG23 ILE A 8 14.773 -1.312 7.991 1.00 32.32 H new ATOM 0 HD11 ILE A 8 11.647 -0.851 6.099 1.00 60.35 H new ATOM 0 HD12 ILE A 8 12.907 -0.702 7.347 1.00 60.35 H new ATOM 0 HD13 ILE A 8 13.278 -0.292 5.656 1.00 60.35 H new ATOM 146 N GLY A 9 17.308 -3.362 5.611 1.00 3.22 N ATOM 147 CA GLY A 9 18.683 -3.761 5.848 1.00 63.12 C ATOM 148 C GLY A 9 19.636 -3.205 4.808 1.00 74.01 C ATOM 149 O GLY A 9 20.841 -3.120 5.043 1.00 43.14 O ATOM 0 H GLY A 9 16.666 -4.131 5.419 1.00 3.22 H new ATOM 0 HA2 GLY A 9 18.991 -3.422 6.837 1.00 63.12 H new ATOM 0 HA3 GLY A 9 18.747 -4.849 5.850 1.00 63.12 H new ATOM 153 N TYR A 10 19.095 -2.827 3.655 1.00 31.10 N ATOM 154 CA TYR A 10 19.906 -2.280 2.573 1.00 35.25 C ATOM 155 C TYR A 10 20.575 -0.977 3.000 1.00 62.33 C ATOM 156 O TYR A 10 21.787 -0.816 2.863 1.00 44.20 O ATOM 157 CB TYR A 10 19.044 -2.041 1.333 1.00 73.45 C ATOM 158 CG TYR A 10 18.636 -3.314 0.625 1.00 54.43 C ATOM 159 CD1 TYR A 10 17.560 -4.069 1.076 1.00 1.44 C ATOM 160 CD2 TYR A 10 19.326 -3.761 -0.495 1.00 32.32 C ATOM 161 CE1 TYR A 10 17.184 -5.232 0.433 1.00 30.15 C ATOM 162 CE2 TYR A 10 18.956 -4.923 -1.145 1.00 11.41 C ATOM 163 CZ TYR A 10 17.885 -5.655 -0.677 1.00 14.40 C ATOM 164 OH TYR A 10 17.514 -6.813 -1.321 1.00 12.21 O ATOM 0 H TYR A 10 18.099 -2.889 3.445 1.00 31.10 H new ATOM 0 HA TYR A 10 20.684 -3.005 2.333 1.00 35.25 H new ATOM 0 HB2 TYR A 10 18.147 -1.494 1.624 1.00 73.45 H new ATOM 0 HB3 TYR A 10 19.592 -1.407 0.636 1.00 73.45 H new ATOM 0 HD1 TYR A 10 17.008 -3.741 1.944 1.00 1.44 H new ATOM 0 HD2 TYR A 10 20.166 -3.191 -0.864 1.00 32.32 H new ATOM 0 HE1 TYR A 10 16.346 -5.807 0.797 1.00 30.15 H new ATOM 0 HE2 TYR A 10 19.503 -5.256 -2.015 1.00 11.41 H new ATOM 0 HH TYR A 10 18.109 -6.968 -2.084 1.00 12.21 H new ATOM 174 N ALA A 11 19.776 -0.051 3.518 1.00 54.32 N ATOM 175 CA ALA A 11 20.290 1.237 3.967 1.00 14.21 C ATOM 176 C ALA A 11 21.123 1.084 5.235 1.00 64.54 C ATOM 177 O ALA A 11 22.292 1.471 5.271 1.00 72.43 O ATOM 178 CB ALA A 11 19.144 2.210 4.202 1.00 55.03 C ATOM 0 H ALA A 11 18.770 -0.168 3.637 1.00 54.32 H new ATOM 0 HA ALA A 11 20.936 1.635 3.184 1.00 14.21 H new ATOM 0 HB1 ALA A 11 19.543 3.168 4.537 1.00 55.03 H new ATOM 0 HB2 ALA A 11 18.591 2.352 3.273 1.00 55.03 H new ATOM 0 HB3 ALA A 11 18.476 1.808 4.964 1.00 55.03 H new ATOM 184 N ILE A 12 20.516 0.517 6.272 1.00 51.51 N ATOM 185 CA ILE A 12 21.203 0.313 7.541 1.00 63.12 C ATOM 186 C ILE A 12 22.520 -0.430 7.339 1.00 34.14 C ATOM 187 O ILE A 12 23.557 -0.031 7.867 1.00 51.13 O ATOM 188 CB ILE A 12 20.329 -0.475 8.534 1.00 11.22 C ATOM 189 CG1 ILE A 12 19.018 0.269 8.794 1.00 15.33 C ATOM 190 CG2 ILE A 12 21.082 -0.704 9.836 1.00 14.44 C ATOM 191 CD1 ILE A 12 17.798 -0.625 8.758 1.00 50.11 C ATOM 0 H ILE A 12 19.550 0.191 6.258 1.00 51.51 H new ATOM 0 HA ILE A 12 21.405 1.302 7.953 1.00 63.12 H new ATOM 0 HB ILE A 12 20.094 -1.446 8.098 1.00 11.22 H new ATOM 0 HG12 ILE A 12 19.073 0.756 9.768 1.00 15.33 H new ATOM 0 HG13 ILE A 12 18.903 1.057 8.050 1.00 15.33 H new ATOM 0 HG21 ILE A 12 20.451 -1.262 10.528 1.00 14.44 H new ATOM 0 HG22 ILE A 12 21.991 -1.271 9.636 1.00 14.44 H new ATOM 0 HG23 ILE A 12 21.344 0.257 10.279 1.00 14.44 H new ATOM 0 HD11 ILE A 12 16.905 -0.030 8.951 1.00 50.11 H new ATOM 0 HD12 ILE A 12 17.718 -1.092 7.776 1.00 50.11 H new ATOM 0 HD13 ILE A 12 17.891 -1.398 9.521 1.00 50.11 H new ATOM 203 N GLY A 13 22.470 -1.514 6.570 1.00 13.33 N ATOM 204 CA GLY A 13 23.665 -2.295 6.311 1.00 51.11 C ATOM 205 C GLY A 13 24.712 -1.515 5.541 1.00 52.41 C ATOM 206 O GLY A 13 25.910 -1.753 5.693 1.00 2.20 O ATOM 0 H GLY A 13 21.623 -1.865 6.122 1.00 13.33 H new ATOM 0 HA2 GLY A 13 24.089 -2.629 7.258 1.00 51.11 H new ATOM 0 HA3 GLY A 13 23.396 -3.189 5.749 1.00 51.11 H new ATOM 210 N TYR A 14 24.260 -0.581 4.711 1.00 73.21 N ATOM 211 CA TYR A 14 25.166 0.234 3.911 1.00 71.02 C ATOM 212 C TYR A 14 26.190 0.938 4.796 1.00 51.54 C ATOM 213 O TYR A 14 27.394 0.853 4.559 1.00 45.10 O ATOM 214 CB TYR A 14 24.378 1.266 3.102 1.00 10.14 C ATOM 215 CG TYR A 14 25.158 1.856 1.949 1.00 21.13 C ATOM 216 CD1 TYR A 14 26.021 2.927 2.144 1.00 13.51 C ATOM 217 CD2 TYR A 14 25.033 1.341 0.665 1.00 62.31 C ATOM 218 CE1 TYR A 14 26.735 3.470 1.093 1.00 33.23 C ATOM 219 CE2 TYR A 14 25.744 1.876 -0.392 1.00 24.23 C ATOM 220 CZ TYR A 14 26.593 2.940 -0.173 1.00 4.55 C ATOM 221 OH TYR A 14 27.304 3.477 -1.222 1.00 0.03 O ATOM 0 H TYR A 14 23.271 -0.370 4.575 1.00 73.21 H new ATOM 0 HA TYR A 14 25.698 -0.425 3.225 1.00 71.02 H new ATOM 0 HB2 TYR A 14 23.473 0.798 2.715 1.00 10.14 H new ATOM 0 HB3 TYR A 14 24.062 2.071 3.766 1.00 10.14 H new ATOM 0 HD1 TYR A 14 26.136 3.342 3.134 1.00 13.51 H new ATOM 0 HD2 TYR A 14 24.368 0.508 0.490 1.00 62.31 H new ATOM 0 HE1 TYR A 14 27.400 4.304 1.261 1.00 33.23 H new ATOM 0 HE2 TYR A 14 25.635 1.463 -1.384 1.00 24.23 H new ATOM 0 HH TYR A 14 27.092 2.989 -2.045 1.00 0.03 H new ATOM 231 N ALA A 15 25.701 1.634 5.817 1.00 54.33 N ATOM 232 CA ALA A 15 26.572 2.352 6.739 1.00 34.34 C ATOM 233 C ALA A 15 27.396 1.384 7.582 1.00 74.35 C ATOM 234 O ALA A 15 28.578 1.617 7.835 1.00 14.04 O ATOM 235 CB ALA A 15 25.751 3.267 7.636 1.00 41.43 C ATOM 0 H ALA A 15 24.706 1.716 6.026 1.00 54.33 H new ATOM 0 HA ALA A 15 27.261 2.959 6.151 1.00 34.34 H new ATOM 0 HB1 ALA A 15 26.414 3.797 8.320 1.00 41.43 H new ATOM 0 HB2 ALA A 15 25.210 3.988 7.023 1.00 41.43 H new ATOM 0 HB3 ALA A 15 25.040 2.672 8.209 1.00 41.43 H new ATOM 241 N PHE A 16 26.764 0.297 8.013 1.00 64.32 N ATOM 242 CA PHE A 16 27.439 -0.706 8.828 1.00 22.33 C ATOM 243 C PHE A 16 28.664 -1.260 8.106 1.00 31.30 C ATOM 244 O PHE A 16 29.769 -1.261 8.646 1.00 21.42 O ATOM 245 CB PHE A 16 26.478 -1.845 9.173 1.00 74.53 C ATOM 246 CG PHE A 16 25.916 -1.756 10.563 1.00 22.30 C ATOM 247 CD1 PHE A 16 26.758 -1.698 11.662 1.00 62.21 C ATOM 248 CD2 PHE A 16 24.547 -1.730 10.771 1.00 34.10 C ATOM 249 CE1 PHE A 16 26.244 -1.617 12.942 1.00 20.02 C ATOM 250 CE2 PHE A 16 24.027 -1.648 12.049 1.00 34.51 C ATOM 251 CZ PHE A 16 24.877 -1.591 13.136 1.00 13.20 C ATOM 0 H PHE A 16 25.786 0.089 7.811 1.00 64.32 H new ATOM 0 HA PHE A 16 27.769 -0.226 9.750 1.00 22.33 H new ATOM 0 HB2 PHE A 16 25.656 -1.846 8.457 1.00 74.53 H new ATOM 0 HB3 PHE A 16 26.999 -2.796 9.061 1.00 74.53 H new ATOM 0 HD1 PHE A 16 27.828 -1.716 11.516 1.00 62.21 H new ATOM 0 HD2 PHE A 16 23.878 -1.774 9.924 1.00 34.10 H new ATOM 0 HE1 PHE A 16 26.911 -1.574 13.790 1.00 20.02 H new ATOM 0 HE2 PHE A 16 22.957 -1.629 12.197 1.00 34.51 H new ATOM 0 HZ PHE A 16 24.473 -1.526 14.136 1.00 13.20 H new ATOM 261 N GLY A 17 28.458 -1.732 6.880 1.00 54.21 N ATOM 262 CA GLY A 17 29.553 -2.283 6.103 1.00 14.12 C ATOM 263 C GLY A 17 30.715 -1.319 5.975 1.00 41.33 C ATOM 264 O GLY A 17 31.873 -1.734 5.938 1.00 41.41 O ATOM 0 H GLY A 17 27.552 -1.743 6.411 1.00 54.21 H new ATOM 0 HA2 GLY A 17 29.899 -3.204 6.571 1.00 14.12 H new ATOM 0 HA3 GLY A 17 29.192 -2.547 5.109 1.00 14.12 H new ATOM 268 N ALA A 18 30.406 -0.028 5.905 1.00 44.04 N ATOM 269 CA ALA A 18 31.435 0.998 5.780 1.00 75.33 C ATOM 270 C ALA A 18 32.153 1.219 7.106 1.00 10.23 C ATOM 271 O ALA A 18 33.377 1.347 7.147 1.00 13.14 O ATOM 272 CB ALA A 18 30.823 2.300 5.284 1.00 3.03 C ATOM 0 H ALA A 18 29.452 0.332 5.933 1.00 44.04 H new ATOM 0 HA ALA A 18 32.170 0.655 5.052 1.00 75.33 H new ATOM 0 HB1 ALA A 18 31.602 3.057 5.195 1.00 3.03 H new ATOM 0 HB2 ALA A 18 30.362 2.137 4.310 1.00 3.03 H new ATOM 0 HB3 ALA A 18 30.066 2.639 5.991 1.00 3.03 H new ATOM 278 N VAL A 19 31.384 1.264 8.190 1.00 5.40 N ATOM 279 CA VAL A 19 31.948 1.470 9.519 1.00 50.31 C ATOM 280 C VAL A 19 33.048 0.456 9.813 1.00 52.25 C ATOM 281 O VAL A 19 33.981 0.738 10.564 1.00 54.32 O ATOM 282 CB VAL A 19 30.865 1.367 10.610 1.00 44.43 C ATOM 283 CG1 VAL A 19 31.491 1.453 11.993 1.00 5.43 C ATOM 284 CG2 VAL A 19 29.816 2.452 10.422 1.00 12.40 C ATOM 0 H VAL A 19 30.369 1.161 8.174 1.00 5.40 H new ATOM 0 HA VAL A 19 32.371 2.474 9.531 1.00 50.31 H new ATOM 0 HB VAL A 19 30.373 0.398 10.520 1.00 44.43 H new ATOM 0 HG11 VAL A 19 30.711 1.378 12.751 1.00 5.43 H new ATOM 0 HG12 VAL A 19 32.202 0.637 12.122 1.00 5.43 H new ATOM 0 HG13 VAL A 19 32.010 2.406 12.099 1.00 5.43 H new ATOM 0 HG21 VAL A 19 29.059 2.365 11.201 1.00 12.40 H new ATOM 0 HG22 VAL A 19 30.290 3.431 10.485 1.00 12.40 H new ATOM 0 HG23 VAL A 19 29.346 2.339 9.445 1.00 12.40 H new ATOM 294 N GLU A 20 32.931 -0.725 9.214 1.00 23.10 N ATOM 295 CA GLU A 20 33.917 -1.782 9.412 1.00 14.43 C ATOM 296 C GLU A 20 35.192 -1.491 8.626 1.00 13.11 C ATOM 297 O GLU A 20 36.298 -1.603 9.154 1.00 2.42 O ATOM 298 CB GLU A 20 33.340 -3.134 8.988 1.00 54.33 C ATOM 299 CG GLU A 20 31.865 -3.296 9.314 1.00 14.33 C ATOM 300 CD GLU A 20 31.505 -4.717 9.701 1.00 63.22 C ATOM 301 OE1 GLU A 20 31.843 -5.129 10.830 1.00 0.02 O ATOM 302 OE2 GLU A 20 30.886 -5.418 8.873 1.00 13.21 O ATOM 0 H GLU A 20 32.165 -0.974 8.589 1.00 23.10 H new ATOM 0 HA GLU A 20 34.165 -1.818 10.473 1.00 14.43 H new ATOM 0 HB2 GLU A 20 33.482 -3.259 7.915 1.00 54.33 H new ATOM 0 HB3 GLU A 20 33.901 -3.929 9.479 1.00 54.33 H new ATOM 0 HG2 GLU A 20 31.601 -2.623 10.130 1.00 14.33 H new ATOM 0 HG3 GLU A 20 31.271 -2.997 8.450 1.00 14.33 H new ATOM 309 N ARG A 21 35.028 -1.118 7.361 1.00 32.10 N ATOM 310 CA ARG A 21 36.165 -0.813 6.501 1.00 72.11 C ATOM 311 C ARG A 21 37.003 0.318 7.089 1.00 43.10 C ATOM 312 O ARG A 21 38.225 0.339 6.942 1.00 11.51 O ATOM 313 CB ARG A 21 35.684 -0.431 5.100 1.00 13.41 C ATOM 314 CG ARG A 21 35.798 -1.558 4.088 1.00 60.53 C ATOM 315 CD ARG A 21 34.472 -2.280 3.906 1.00 60.33 C ATOM 316 NE ARG A 21 34.484 -3.162 2.742 1.00 62.23 N ATOM 317 CZ ARG A 21 33.493 -3.993 2.439 1.00 71.03 C ATOM 318 NH1 ARG A 21 32.416 -4.054 3.210 1.00 60.53 N ATOM 319 NH2 ARG A 21 33.578 -4.764 1.362 1.00 35.22 N ATOM 0 H ARG A 21 34.119 -1.020 6.909 1.00 32.10 H new ATOM 0 HA ARG A 21 36.787 -1.705 6.433 1.00 72.11 H new ATOM 0 HB2 ARG A 21 34.644 -0.110 5.157 1.00 13.41 H new ATOM 0 HB3 ARG A 21 36.262 0.423 4.747 1.00 13.41 H new ATOM 0 HG2 ARG A 21 36.129 -1.156 3.130 1.00 60.53 H new ATOM 0 HG3 ARG A 21 36.558 -2.267 4.416 1.00 60.53 H new ATOM 0 HD2 ARG A 21 34.251 -2.863 4.800 1.00 60.33 H new ATOM 0 HD3 ARG A 21 33.672 -1.547 3.797 1.00 60.33 H new ATOM 0 HE ARG A 21 35.298 -3.139 2.128 1.00 62.23 H new ATOM 0 HH11 ARG A 21 32.347 -3.462 4.038 1.00 60.53 H new ATOM 0 HH12 ARG A 21 31.656 -4.693 2.975 1.00 60.53 H new ATOM 0 HH21 ARG A 21 34.405 -4.719 0.766 1.00 35.22 H new ATOM 0 HH22 ARG A 21 32.817 -5.402 1.130 1.00 35.22 H new ATOM 333 N ALA A 22 36.338 1.257 7.754 1.00 31.44 N ATOM 334 CA ALA A 22 37.022 2.390 8.366 1.00 75.44 C ATOM 335 C ALA A 22 38.090 1.921 9.348 1.00 51.42 C ATOM 336 O ALA A 22 39.229 2.386 9.310 1.00 42.25 O ATOM 337 CB ALA A 22 36.019 3.296 9.065 1.00 24.22 C ATOM 0 H ALA A 22 35.326 1.256 7.883 1.00 31.44 H new ATOM 0 HA ALA A 22 37.516 2.955 7.576 1.00 75.44 H new ATOM 0 HB1 ALA A 22 36.543 4.138 9.518 1.00 24.22 H new ATOM 0 HB2 ALA A 22 35.296 3.667 8.339 1.00 24.22 H new ATOM 0 HB3 ALA A 22 35.499 2.733 9.840 1.00 24.22 H new ATOM 343 N VAL A 23 37.715 0.999 10.228 1.00 35.21 N ATOM 344 CA VAL A 23 38.641 0.467 11.221 1.00 51.43 C ATOM 345 C VAL A 23 39.538 -0.607 10.616 1.00 50.54 C ATOM 346 O VAL A 23 40.675 -0.797 11.048 1.00 24.33 O ATOM 347 CB VAL A 23 37.891 -0.126 12.428 1.00 75.23 C ATOM 348 CG1 VAL A 23 38.815 -0.233 13.631 1.00 34.12 C ATOM 349 CG2 VAL A 23 36.666 0.713 12.758 1.00 12.34 C ATOM 0 H VAL A 23 36.776 0.604 10.274 1.00 35.21 H new ATOM 0 HA VAL A 23 39.255 1.301 11.559 1.00 51.43 H new ATOM 0 HB VAL A 23 37.556 -1.130 12.168 1.00 75.23 H new ATOM 0 HG11 VAL A 23 38.267 -0.654 14.474 1.00 34.12 H new ATOM 0 HG12 VAL A 23 39.658 -0.880 13.386 1.00 34.12 H new ATOM 0 HG13 VAL A 23 39.183 0.758 13.896 1.00 34.12 H new ATOM 0 HG21 VAL A 23 36.148 0.280 13.613 1.00 12.34 H new ATOM 0 HG22 VAL A 23 36.976 1.730 12.998 1.00 12.34 H new ATOM 0 HG23 VAL A 23 35.995 0.731 11.899 1.00 12.34 H new ATOM 359 N LEU A 24 39.020 -1.306 9.612 1.00 12.20 N ATOM 360 CA LEU A 24 39.774 -2.362 8.946 1.00 41.35 C ATOM 361 C LEU A 24 41.133 -1.849 8.479 1.00 53.12 C ATOM 362 O LEU A 24 42.122 -2.580 8.492 1.00 74.54 O ATOM 363 CB LEU A 24 38.984 -2.905 7.753 1.00 24.15 C ATOM 364 CG LEU A 24 39.074 -4.414 7.520 1.00 4.42 C ATOM 365 CD1 LEU A 24 37.739 -5.080 7.814 1.00 3.25 C ATOM 366 CD2 LEU A 24 39.516 -4.707 6.094 1.00 62.30 C ATOM 0 H LEU A 24 38.081 -1.160 9.241 1.00 12.20 H new ATOM 0 HA LEU A 24 39.937 -3.166 9.663 1.00 41.35 H new ATOM 0 HB2 LEU A 24 37.935 -2.640 7.886 1.00 24.15 H new ATOM 0 HB3 LEU A 24 39.329 -2.397 6.852 1.00 24.15 H new ATOM 0 HG LEU A 24 39.819 -4.824 8.202 1.00 4.42 H new ATOM 0 HD11 LEU A 24 37.822 -6.153 7.643 1.00 3.25 H new ATOM 0 HD12 LEU A 24 37.463 -4.899 8.853 1.00 3.25 H new ATOM 0 HD13 LEU A 24 36.974 -4.666 7.158 1.00 3.25 H new ATOM 0 HD21 LEU A 24 39.575 -5.785 5.946 1.00 62.30 H new ATOM 0 HD22 LEU A 24 38.795 -4.283 5.395 1.00 62.30 H new ATOM 0 HD23 LEU A 24 40.496 -4.263 5.918 1.00 62.30 H new ATOM 378 N GLY A 25 41.173 -0.585 8.069 1.00 45.34 N ATOM 379 CA GLY A 25 42.416 0.005 7.606 1.00 51.33 C ATOM 380 C GLY A 25 43.335 0.393 8.747 1.00 34.45 C ATOM 381 O GLY A 25 44.522 0.070 8.735 1.00 13.01 O ATOM 0 H GLY A 25 40.368 0.041 8.049 1.00 45.34 H new ATOM 0 HA2 GLY A 25 42.930 -0.702 6.955 1.00 51.33 H new ATOM 0 HA3 GLY A 25 42.194 0.888 7.006 1.00 51.33 H new ATOM 385 N GLY A 26 42.784 1.089 9.738 1.00 65.22 N ATOM 386 CA GLY A 26 43.577 1.511 10.878 1.00 65.14 C ATOM 387 C GLY A 26 44.299 2.821 10.629 1.00 72.31 C ATOM 388 O GLY A 26 44.924 3.004 9.584 1.00 12.45 O ATOM 0 H GLY A 26 41.803 1.368 9.771 1.00 65.22 H new ATOM 0 HA2 GLY A 26 42.929 1.616 11.748 1.00 65.14 H new ATOM 0 HA3 GLY A 26 44.307 0.737 11.116 1.00 65.14 H new ATOM 392 N SER A 27 44.211 3.735 11.590 1.00 22.51 N ATOM 393 CA SER A 27 44.856 5.037 11.468 1.00 22.41 C ATOM 394 C SER A 27 44.729 5.830 12.765 1.00 34.21 C ATOM 395 O SER A 27 43.766 5.664 13.515 1.00 25.40 O ATOM 396 CB SER A 27 44.242 5.827 10.311 1.00 2.11 C ATOM 397 OG SER A 27 44.348 7.222 10.534 1.00 14.51 O ATOM 0 H SER A 27 43.699 3.598 12.462 1.00 22.51 H new ATOM 0 HA SER A 27 45.914 4.873 11.265 1.00 22.41 H new ATOM 0 HB2 SER A 27 44.745 5.565 9.380 1.00 2.11 H new ATOM 0 HB3 SER A 27 43.194 5.553 10.195 1.00 2.11 H new ATOM 0 HG SER A 27 43.950 7.705 9.780 1.00 14.51 H new ATOM 403 N ARG A 28 45.706 6.692 13.022 1.00 3.43 N ATOM 404 CA ARG A 28 45.705 7.511 14.229 1.00 41.03 C ATOM 405 C ARG A 28 44.808 8.733 14.056 1.00 74.12 C ATOM 406 O ARG A 28 45.276 9.871 14.100 1.00 33.30 O ATOM 407 CB ARG A 28 47.129 7.955 14.571 1.00 74.11 C ATOM 408 CG ARG A 28 47.835 8.669 13.430 1.00 14.31 C ATOM 409 CD ARG A 28 49.224 8.099 13.190 1.00 33.04 C ATOM 410 NE ARG A 28 49.174 6.720 12.712 1.00 42.24 N ATOM 411 CZ ARG A 28 50.250 5.957 12.558 1.00 62.51 C ATOM 412 NH1 ARG A 28 51.453 6.435 12.844 1.00 21.13 N ATOM 413 NH2 ARG A 28 50.124 4.711 12.117 1.00 1.34 N ATOM 0 H ARG A 28 46.509 6.842 12.411 1.00 3.43 H new ATOM 0 HA ARG A 28 45.313 6.907 15.047 1.00 41.03 H new ATOM 0 HB2 ARG A 28 47.096 8.616 15.437 1.00 74.11 H new ATOM 0 HB3 ARG A 28 47.714 7.081 14.859 1.00 74.11 H new ATOM 0 HG2 ARG A 28 47.241 8.579 12.520 1.00 14.31 H new ATOM 0 HG3 ARG A 28 47.911 9.732 13.657 1.00 14.31 H new ATOM 0 HD2 ARG A 28 49.748 8.717 12.461 1.00 33.04 H new ATOM 0 HD3 ARG A 28 49.798 8.141 14.116 1.00 33.04 H new ATOM 0 HE ARG A 28 48.263 6.321 12.484 1.00 42.24 H new ATOM 0 HH11 ARG A 28 51.554 7.392 13.183 1.00 21.13 H new ATOM 0 HH12 ARG A 28 52.277 5.846 12.725 1.00 21.13 H new ATOM 0 HH21 ARG A 28 49.200 4.339 11.896 1.00 1.34 H new ATOM 0 HH22 ARG A 28 50.951 4.126 11.999 1.00 1.34 H new ATOM 427 N ASP A 29 43.517 8.489 13.858 1.00 32.14 N ATOM 428 CA ASP A 29 42.553 9.569 13.679 1.00 23.22 C ATOM 429 C ASP A 29 41.148 9.014 13.470 1.00 33.12 C ATOM 430 O ASP A 29 40.976 7.844 13.127 1.00 30.12 O ATOM 431 CB ASP A 29 42.951 10.444 12.490 1.00 44.21 C ATOM 432 CG ASP A 29 43.024 11.915 12.852 1.00 70.40 C ATOM 433 OD1 ASP A 29 42.107 12.400 13.547 1.00 25.14 O ATOM 434 OD2 ASP A 29 43.997 12.580 12.439 1.00 11.42 O ATOM 0 H ASP A 29 43.114 7.553 13.817 1.00 32.14 H new ATOM 0 HA ASP A 29 42.553 10.177 14.584 1.00 23.22 H new ATOM 0 HB2 ASP A 29 43.919 10.118 12.111 1.00 44.21 H new ATOM 0 HB3 ASP A 29 42.230 10.307 11.684 1.00 44.21 H new ATOM 439 N TYR A 30 40.146 9.860 13.680 1.00 11.41 N ATOM 440 CA TYR A 30 38.755 9.454 13.518 1.00 20.22 C ATOM 441 C TYR A 30 38.478 8.151 14.263 1.00 40.33 C ATOM 442 O TYR A 30 38.154 7.132 13.654 1.00 2.52 O ATOM 443 CB TYR A 30 38.420 9.288 12.035 1.00 33.31 C ATOM 444 CG TYR A 30 38.813 10.477 11.188 1.00 25.14 C ATOM 445 CD1 TYR A 30 38.116 11.675 11.271 1.00 12.52 C ATOM 446 CD2 TYR A 30 39.884 10.402 10.306 1.00 63.10 C ATOM 447 CE1 TYR A 30 38.472 12.764 10.499 1.00 53.11 C ATOM 448 CE2 TYR A 30 40.248 11.486 9.531 1.00 63.02 C ATOM 449 CZ TYR A 30 39.539 12.665 9.630 1.00 33.55 C ATOM 450 OH TYR A 30 39.897 13.747 8.860 1.00 3.14 O ATOM 0 H TYR A 30 40.271 10.832 13.963 1.00 11.41 H new ATOM 0 HA TYR A 30 38.123 10.235 13.941 1.00 20.22 H new ATOM 0 HB2 TYR A 30 38.924 8.399 11.655 1.00 33.31 H new ATOM 0 HB3 TYR A 30 37.349 9.116 11.930 1.00 33.31 H new ATOM 0 HD1 TYR A 30 37.281 11.757 11.951 1.00 12.52 H new ATOM 0 HD2 TYR A 30 40.441 9.480 10.225 1.00 63.10 H new ATOM 0 HE1 TYR A 30 37.918 13.688 10.575 1.00 53.11 H new ATOM 0 HE2 TYR A 30 41.084 11.411 8.851 1.00 63.02 H new ATOM 0 HH TYR A 30 40.669 13.512 8.304 1.00 3.14 H new ATOM 460 N ASN A 31 38.608 8.194 15.585 1.00 53.12 N ATOM 461 CA ASN A 31 38.372 7.018 16.414 1.00 15.04 C ATOM 462 C ASN A 31 37.000 6.415 16.126 1.00 51.40 C ATOM 463 O ASN A 31 36.799 5.208 16.259 1.00 2.01 O ATOM 464 CB ASN A 31 38.479 7.384 17.896 1.00 20.52 C ATOM 465 CG ASN A 31 37.229 8.068 18.415 1.00 21.31 C ATOM 466 OD1 ASN A 31 36.304 7.413 18.897 1.00 43.31 O ATOM 467 ND2 ASN A 31 37.196 9.392 18.318 1.00 21.23 N ATOM 0 H ASN A 31 38.875 9.030 16.105 1.00 53.12 H new ATOM 0 HA ASN A 31 39.133 6.276 16.173 1.00 15.04 H new ATOM 0 HB2 ASN A 31 38.664 6.481 18.478 1.00 20.52 H new ATOM 0 HB3 ASN A 31 39.337 8.040 18.044 1.00 20.52 H new ATOM 0 HD21 ASN A 31 36.381 9.908 18.650 1.00 21.23 H new ATOM 0 HD22 ASN A 31 37.986 9.893 17.911 1.00 21.23 H new ATOM 474 N LYS A 32 36.058 7.265 15.729 1.00 22.24 N ATOM 475 CA LYS A 32 34.705 6.818 15.420 1.00 63.23 C ATOM 476 C LYS A 32 34.085 6.095 16.611 1.00 60.20 C ATOM 477 O LYS A 32 33.240 6.649 17.315 1.00 41.04 O ATOM 478 CB LYS A 32 34.718 5.894 14.199 1.00 10.53 C ATOM 479 CG LYS A 32 34.129 6.528 12.951 1.00 13.10 C ATOM 480 CD LYS A 32 33.708 5.477 11.938 1.00 42.15 C ATOM 481 CE LYS A 32 32.199 5.286 11.926 1.00 23.34 C ATOM 482 NZ LYS A 32 31.696 4.773 13.231 1.00 54.23 N ATOM 0 H LYS A 32 36.207 8.267 15.614 1.00 22.24 H new ATOM 0 HA LYS A 32 34.101 7.697 15.197 1.00 63.23 H new ATOM 0 HB2 LYS A 32 35.745 5.592 13.993 1.00 10.53 H new ATOM 0 HB3 LYS A 32 34.160 4.987 14.434 1.00 10.53 H new ATOM 0 HG2 LYS A 32 33.268 7.138 13.223 1.00 13.10 H new ATOM 0 HG3 LYS A 32 34.863 7.196 12.500 1.00 13.10 H new ATOM 0 HD2 LYS A 32 34.046 5.772 10.945 1.00 42.15 H new ATOM 0 HD3 LYS A 32 34.194 4.530 12.172 1.00 42.15 H new ATOM 0 HE2 LYS A 32 31.714 6.235 11.697 1.00 23.34 H new ATOM 0 HE3 LYS A 32 31.927 4.590 11.133 1.00 23.34 H new ATOM 0 HZ1 LYS A 32 30.720 4.433 13.117 1.00 54.23 H new ATOM 0 HZ2 LYS A 32 32.300 3.990 13.552 1.00 54.23 H new ATOM 0 HZ3 LYS A 32 31.716 5.538 13.936 1.00 54.23 H new TER 496 LYS A 32