USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 18 ASN : amide:sc= 1.01 K(o=2.2,f=-6.2!) USER MOD Set 1.2: A 21 TYR OH : rot -169:sc= 1.23 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.25 K(o=-1.2,f=-2.2!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.53! K(o=-1.5!,f=-0.82) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 4.567 8.478 6.044 1.00 1.00 N ATOM 25 CA ASP A 3 3.377 7.718 6.387 1.00 1.00 C ATOM 26 C ASP A 3 3.126 6.659 5.311 1.00 1.00 C ATOM 27 O ASP A 3 3.412 6.883 4.136 1.00 1.00 O ATOM 28 CB ASP A 3 2.145 8.624 6.454 1.00 1.00 C ATOM 29 CG ASP A 3 2.169 9.664 7.576 1.00 1.00 C ATOM 30 OD1 ASP A 3 2.075 9.238 8.747 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.280 10.862 7.237 1.00 1.00 O ATOM 0 HA ASP A 3 3.540 7.258 7.361 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.041 9.142 5.501 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.260 8.000 6.576 1.00 1.00 H new ATOM 36 N TYR A 4 2.594 5.528 5.752 1.00 1.00 N ATOM 37 CA TYR A 4 2.302 4.434 4.842 1.00 1.00 C ATOM 38 C TYR A 4 1.533 3.320 5.554 1.00 1.00 C ATOM 39 O TYR A 4 0.892 3.558 6.577 1.00 1.00 O ATOM 40 CB TYR A 4 3.657 3.891 4.386 1.00 1.00 C ATOM 41 CG TYR A 4 4.698 3.798 5.503 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.613 2.792 6.444 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.723 4.720 5.571 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.592 2.704 7.496 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.703 4.632 6.622 1.00 1.00 C ATOM 46 CZ TYR A 4 6.589 3.628 7.533 1.00 1.00 C ATOM 47 OH TYR A 4 7.514 3.546 8.527 1.00 1.00 O ATOM 0 H TYR A 4 2.358 5.346 6.727 1.00 1.00 H new ATOM 0 HA TYR A 4 1.689 4.780 4.010 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.513 2.901 3.954 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.045 4.531 3.594 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.811 2.070 6.391 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.790 5.508 4.835 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.536 1.922 8.239 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.510 5.347 6.686 1.00 1.00 H new ATOM 0 HH TYR A 4 8.167 4.270 8.427 1.00 1.00 H new ATOM 57 N GLU A 5 1.621 2.126 4.985 1.00 1.00 N ATOM 58 CA GLU A 5 0.942 0.974 5.553 1.00 1.00 C ATOM 59 C GLU A 5 1.426 -0.312 4.880 1.00 1.00 C ATOM 60 O GLU A 5 0.926 -0.689 3.821 1.00 1.00 O ATOM 61 CB GLU A 5 -0.576 1.119 5.431 1.00 1.00 C ATOM 62 CG GLU A 5 -1.207 1.440 6.788 1.00 1.00 C ATOM 63 CD GLU A 5 -1.448 0.164 7.596 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.458 -0.343 8.166 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.618 -0.276 7.627 1.00 1.00 O ATOM 0 H GLU A 5 2.152 1.932 4.136 1.00 1.00 H new ATOM 0 HA GLU A 5 1.185 0.919 6.614 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.813 1.910 4.719 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.003 0.197 5.037 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.554 2.111 7.347 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.151 1.964 6.639 1.00 1.00 H new ATOM 72 N ASP A 6 2.393 -0.950 5.522 1.00 1.00 N ATOM 73 CA ASP A 6 2.950 -2.186 4.999 1.00 1.00 C ATOM 74 C ASP A 6 2.209 -3.375 5.615 1.00 1.00 C ATOM 75 O ASP A 6 2.403 -3.692 6.787 1.00 1.00 O ATOM 76 CB ASP A 6 4.432 -2.317 5.356 1.00 1.00 C ATOM 77 CG ASP A 6 5.340 -1.245 4.749 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.586 -1.335 3.527 1.00 1.00 O ATOM 79 OD2 ASP A 6 5.767 -0.359 5.521 1.00 1.00 O ATOM 0 H ASP A 6 2.805 -0.634 6.400 1.00 1.00 H new ATOM 0 HA ASP A 6 2.840 -2.173 3.915 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.533 -2.286 6.441 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.784 -3.296 5.031 1.00 1.00 H new ATOM 84 N ARG A 7 1.375 -4.000 4.796 1.00 1.00 N ATOM 85 CA ARG A 7 0.605 -5.146 5.246 1.00 1.00 C ATOM 86 C ARG A 7 0.022 -5.897 4.046 1.00 1.00 C ATOM 87 O ARG A 7 0.431 -7.020 3.754 1.00 1.00 O ATOM 88 CB ARG A 7 -0.535 -4.716 6.172 1.00 1.00 C ATOM 89 CG ARG A 7 -0.261 -5.145 7.614 1.00 1.00 C ATOM 90 CD ARG A 7 -1.109 -4.336 8.598 1.00 1.00 C ATOM 91 NE ARG A 7 -0.451 -3.043 8.888 1.00 1.00 N ATOM 92 CZ ARG A 7 0.499 -2.875 9.818 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.797 -3.875 10.659 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.151 -1.708 9.907 1.00 1.00 N ATOM 0 H ARG A 7 1.216 -3.734 3.824 1.00 1.00 H new ATOM 0 HA ARG A 7 1.278 -5.801 5.798 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.656 -3.634 6.128 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.472 -5.156 5.830 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.479 -6.207 7.729 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.796 -5.010 7.843 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.101 -4.163 8.180 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.246 -4.899 9.521 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.739 -2.228 8.346 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.301 -4.764 10.591 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.520 -3.748 11.367 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.924 -0.947 9.267 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.874 -1.580 10.615 1.00 1.00 H new ATOM 108 N TYR A 8 -0.924 -5.247 3.384 1.00 1.00 N ATOM 109 CA TYR A 8 -1.567 -5.839 2.224 1.00 1.00 C ATOM 110 C TYR A 8 -0.632 -6.827 1.523 1.00 1.00 C ATOM 111 O TYR A 8 0.365 -6.426 0.925 1.00 1.00 O ATOM 112 CB TYR A 8 -1.870 -4.680 1.272 1.00 1.00 C ATOM 113 CG TYR A 8 -3.336 -4.593 0.843 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.880 -5.577 0.043 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.114 -3.531 1.256 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.260 -5.496 -0.361 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.494 -3.449 0.852 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.999 -4.436 0.064 1.00 1.00 C ATOM 119 OH TYR A 8 -7.302 -4.359 -0.318 1.00 1.00 O ATOM 0 H TYR A 8 -1.260 -4.316 3.629 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.464 -6.383 2.519 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.587 -3.744 1.754 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.248 -4.781 0.383 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.271 -6.408 -0.280 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.688 -2.761 1.882 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.698 -6.259 -0.987 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.114 -2.623 1.168 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.707 -3.550 0.060 1.00 1.00 H new ATOM 129 N TYR A 9 -0.987 -8.100 1.622 1.00 1.00 N ATOM 130 CA TYR A 9 -0.193 -9.148 1.005 1.00 1.00 C ATOM 131 C TYR A 9 0.146 -8.799 -0.445 1.00 1.00 C ATOM 132 O TYR A 9 -0.718 -8.857 -1.319 1.00 1.00 O ATOM 133 CB TYR A 9 -1.065 -10.405 1.024 1.00 1.00 C ATOM 134 CG TYR A 9 -2.566 -10.120 1.114 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.144 -9.844 2.337 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.341 -10.137 -0.028 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.556 -9.576 2.421 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.753 -9.869 0.057 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.291 -9.601 1.277 1.00 1.00 C ATOM 140 OH TYR A 9 -6.625 -9.348 1.357 1.00 1.00 O ATOM 0 H TYR A 9 -1.814 -8.429 2.120 1.00 1.00 H new ATOM 0 HA TYR A 9 0.746 -9.283 1.541 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.869 -10.984 0.122 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.772 -11.025 1.871 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.537 -9.829 3.230 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.888 -10.351 -0.985 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.021 -9.360 3.371 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.371 -9.881 -0.828 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.022 -9.399 0.462 1.00 1.00 H new ATOM 150 N ARG A 10 1.405 -8.443 -0.656 1.00 1.00 N ATOM 151 CA ARG A 10 1.868 -8.084 -1.986 1.00 1.00 C ATOM 152 C ARG A 10 2.178 -9.344 -2.798 1.00 1.00 C ATOM 153 O ARG A 10 3.263 -9.912 -2.678 1.00 1.00 O ATOM 154 CB ARG A 10 3.121 -7.210 -1.915 1.00 1.00 C ATOM 155 CG ARG A 10 2.848 -5.924 -1.132 1.00 1.00 C ATOM 156 CD ARG A 10 3.312 -6.057 0.320 1.00 1.00 C ATOM 157 NE ARG A 10 3.831 -4.759 0.806 1.00 1.00 N ATOM 158 CZ ARG A 10 3.061 -3.777 1.294 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.738 -3.957 1.409 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.614 -2.615 1.668 1.00 1.00 N ATOM 0 H ARG A 10 2.118 -8.396 0.071 1.00 1.00 H new ATOM 0 HA ARG A 10 1.073 -7.520 -2.473 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.930 -7.765 -1.439 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.454 -6.963 -2.923 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.363 -5.089 -1.607 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.782 -5.698 -1.158 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.483 -6.384 0.947 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.088 -6.819 0.394 1.00 1.00 H new ATOM 0 HE ARG A 10 4.838 -4.602 0.767 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.317 -4.842 1.125 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.152 -3.209 1.781 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.621 -2.478 1.581 1.00 1.00 H new ATOM 0 HH22 ARG A 10 3.028 -1.867 2.039 1.00 1.00 H new ATOM 174 N GLU A 11 1.207 -9.742 -3.606 1.00 1.00 N ATOM 175 CA GLU A 11 1.363 -10.924 -4.438 1.00 1.00 C ATOM 176 C GLU A 11 1.633 -10.520 -5.889 1.00 1.00 C ATOM 177 O GLU A 11 2.661 -10.884 -6.457 1.00 1.00 O ATOM 178 CB GLU A 11 0.134 -11.829 -4.340 1.00 1.00 C ATOM 179 CG GLU A 11 -0.846 -11.311 -3.286 1.00 1.00 C ATOM 180 CD GLU A 11 -0.518 -11.881 -1.904 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.592 -11.581 -1.416 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.386 -12.605 -1.368 1.00 1.00 O ATOM 0 H GLU A 11 0.309 -9.268 -3.703 1.00 1.00 H new ATOM 0 HA GLU A 11 2.220 -11.490 -4.074 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.362 -11.880 -5.309 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.444 -12.843 -4.086 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.807 -10.222 -3.253 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.863 -11.586 -3.564 1.00 1.00 H new ATOM 189 N ASN A 12 0.691 -9.773 -6.446 1.00 1.00 N ATOM 190 CA ASN A 12 0.814 -9.316 -7.820 1.00 1.00 C ATOM 191 C ASN A 12 -0.553 -8.845 -8.320 1.00 1.00 C ATOM 192 O ASN A 12 -0.795 -7.644 -8.437 1.00 1.00 O ATOM 193 CB ASN A 12 1.289 -10.446 -8.736 1.00 1.00 C ATOM 194 CG ASN A 12 0.852 -10.199 -10.182 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.791 -9.077 -10.656 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.553 -11.308 -10.853 1.00 1.00 N ATOM 0 H ASN A 12 -0.160 -9.473 -5.971 1.00 1.00 H new ATOM 0 HA ASN A 12 1.541 -8.504 -7.842 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.375 -10.525 -8.689 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.885 -11.396 -8.387 1.00 1.00 H new ATOM 0 HD21 ASN A 12 0.251 -11.250 -11.826 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.626 -12.216 -10.395 1.00 1.00 H new ATOM 203 N MET A 13 -1.411 -9.814 -8.602 1.00 1.00 N ATOM 204 CA MET A 13 -2.747 -9.513 -9.087 1.00 1.00 C ATOM 205 C MET A 13 -3.523 -8.673 -8.071 1.00 1.00 C ATOM 206 O MET A 13 -2.950 -8.181 -7.100 1.00 1.00 O ATOM 207 CB MET A 13 -3.500 -10.818 -9.352 1.00 1.00 C ATOM 208 CG MET A 13 -2.608 -11.829 -10.075 1.00 1.00 C ATOM 209 SD MET A 13 -3.564 -13.262 -10.543 1.00 1.00 S ATOM 210 CE MET A 13 -3.168 -14.355 -9.189 1.00 1.00 C ATOM 0 H MET A 13 -1.207 -10.809 -8.504 1.00 1.00 H new ATOM 0 HA MET A 13 -2.658 -8.941 -10.010 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.845 -11.241 -8.408 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.386 -10.615 -9.953 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.168 -11.370 -10.960 1.00 1.00 H new ATOM 0 HG3 MET A 13 -1.784 -12.127 -9.427 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.686 -15.304 -9.324 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.092 -14.529 -9.165 1.00 1.00 H new ATOM 0 HE3 MET A 13 -3.483 -13.900 -8.250 1.00 1.00 H new ATOM 220 N TYR A 14 -4.815 -8.535 -8.329 1.00 1.00 N ATOM 221 CA TYR A 14 -5.676 -7.762 -7.448 1.00 1.00 C ATOM 222 C TYR A 14 -5.702 -8.364 -6.042 1.00 1.00 C ATOM 223 O TYR A 14 -6.654 -9.051 -5.675 1.00 1.00 O ATOM 224 CB TYR A 14 -7.079 -7.845 -8.052 1.00 1.00 C ATOM 225 CG TYR A 14 -8.132 -7.038 -7.290 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.798 -6.409 -6.108 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.417 -6.937 -7.786 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.790 -5.650 -5.390 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.408 -6.178 -7.069 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.046 -5.572 -5.906 1.00 1.00 C ATOM 231 OH TYR A 14 -10.982 -4.855 -5.229 1.00 1.00 O ATOM 0 H TYR A 14 -5.287 -8.945 -9.135 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.318 -6.736 -7.363 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.041 -7.492 -9.083 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.389 -8.890 -8.083 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.793 -6.486 -5.721 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.678 -7.428 -8.712 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.542 -5.154 -4.463 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.416 -6.092 -7.446 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.832 -4.886 -5.715 1.00 1.00 H new ATOM 241 N ARG A 15 -4.646 -8.084 -5.293 1.00 1.00 N ATOM 242 CA ARG A 15 -4.536 -8.588 -3.935 1.00 1.00 C ATOM 243 C ARG A 15 -4.126 -7.464 -2.982 1.00 1.00 C ATOM 244 O ARG A 15 -4.049 -7.668 -1.771 1.00 1.00 O ATOM 245 CB ARG A 15 -3.510 -9.720 -3.849 1.00 1.00 C ATOM 246 CG ARG A 15 -4.153 -11.070 -4.174 1.00 1.00 C ATOM 247 CD ARG A 15 -4.398 -11.882 -2.901 1.00 1.00 C ATOM 248 NE ARG A 15 -4.871 -13.240 -3.250 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.694 -14.319 -2.475 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.901 -14.247 -1.397 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.311 -15.469 -2.777 1.00 1.00 N ATOM 0 H ARG A 15 -3.858 -7.514 -5.601 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.513 -8.975 -3.646 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.691 -9.527 -4.542 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.080 -9.750 -2.848 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.097 -10.911 -4.695 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.507 -11.631 -4.849 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.479 -11.947 -2.319 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.137 -11.380 -2.276 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.362 -13.362 -4.135 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -3.432 -13.371 -1.166 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.766 -15.068 -0.807 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -5.915 -15.523 -3.597 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.176 -16.290 -2.187 1.00 1.00 H new ATOM 265 N TYR A 16 -3.874 -6.301 -3.564 1.00 1.00 N ATOM 266 CA TYR A 16 -3.474 -5.143 -2.782 1.00 1.00 C ATOM 267 C TYR A 16 -3.330 -3.905 -3.669 1.00 1.00 C ATOM 268 O TYR A 16 -2.994 -4.017 -4.847 1.00 1.00 O ATOM 269 CB TYR A 16 -2.109 -5.490 -2.185 1.00 1.00 C ATOM 270 CG TYR A 16 -0.923 -4.970 -3.000 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.590 -5.574 -4.195 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.187 -3.897 -2.541 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.526 -5.086 -4.963 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.929 -3.408 -3.308 1.00 1.00 C ATOM 275 CZ TYR A 16 1.231 -4.027 -4.481 1.00 1.00 C ATOM 276 OH TYR A 16 2.285 -3.565 -5.206 1.00 1.00 O ATOM 0 H TYR A 16 -3.939 -6.135 -4.568 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.220 -4.918 -2.019 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.051 -5.081 -1.176 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.028 -6.573 -2.095 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.167 -6.413 -4.555 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.448 -3.424 -1.606 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.797 -5.550 -5.900 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.513 -2.569 -2.960 1.00 1.00 H new ATOM 0 HH TYR A 16 2.694 -2.805 -4.741 1.00 1.00 H new ATOM 286 N PRO A 17 -3.598 -2.723 -3.053 1.00 1.00 N ATOM 287 CA PRO A 17 -3.502 -1.465 -3.774 1.00 1.00 C ATOM 288 C PRO A 17 -2.041 -1.064 -3.984 1.00 1.00 C ATOM 289 O PRO A 17 -1.449 -1.379 -5.015 1.00 1.00 O ATOM 290 CB PRO A 17 -4.276 -0.467 -2.929 1.00 1.00 C ATOM 291 CG PRO A 17 -4.382 -1.086 -1.544 1.00 1.00 C ATOM 292 CD PRO A 17 -3.999 -2.552 -1.659 1.00 1.00 C ATOM 0 HA PRO A 17 -3.919 -1.523 -4.779 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.761 0.493 -2.889 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.264 -0.282 -3.351 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.722 -0.573 -0.845 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.396 -0.985 -1.157 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.185 -2.803 -0.979 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.837 -3.201 -1.406 1.00 1.00 H new ATOM 300 N ASN A 18 -1.501 -0.373 -2.990 1.00 1.00 N ATOM 301 CA ASN A 18 -0.120 0.074 -3.053 1.00 1.00 C ATOM 302 C ASN A 18 0.334 0.512 -1.659 1.00 1.00 C ATOM 303 O ASN A 18 1.127 -0.174 -1.017 1.00 1.00 O ATOM 304 CB ASN A 18 0.029 1.270 -3.996 1.00 1.00 C ATOM 305 CG ASN A 18 -1.332 1.895 -4.308 1.00 1.00 C ATOM 306 OD1 ASN A 18 -2.036 2.380 -3.437 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.663 1.857 -5.595 1.00 1.00 N ATOM 0 H ASN A 18 -1.995 -0.112 -2.137 1.00 1.00 H new ATOM 0 HA ASN A 18 0.486 -0.754 -3.421 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.681 2.017 -3.542 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.507 0.950 -4.922 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.552 2.249 -5.905 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -1.027 1.436 -6.273 1.00 1.00 H new ATOM 314 N GLN A 19 -0.189 1.652 -1.232 1.00 1.00 N ATOM 315 CA GLN A 19 0.152 2.189 0.074 1.00 1.00 C ATOM 316 C GLN A 19 1.658 2.445 0.166 1.00 1.00 C ATOM 317 O GLN A 19 2.280 2.149 1.184 1.00 1.00 O ATOM 318 CB GLN A 19 -0.314 1.253 1.191 1.00 1.00 C ATOM 319 CG GLN A 19 -1.669 0.628 0.852 1.00 1.00 C ATOM 320 CD GLN A 19 -2.473 0.340 2.122 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.605 0.765 2.280 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.825 -0.403 3.015 1.00 1.00 N ATOM 0 H GLN A 19 -0.847 2.219 -1.768 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.367 3.139 0.201 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.425 0.467 1.344 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.389 1.807 2.127 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.232 1.301 0.205 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.518 -0.297 0.295 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.878 -0.726 2.818 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.275 -0.650 3.896 1.00 1.00 H new ATOM 331 N VAL A 20 2.200 2.992 -0.913 1.00 1.00 N ATOM 332 CA VAL A 20 3.620 3.291 -0.967 1.00 1.00 C ATOM 333 C VAL A 20 3.833 4.598 -1.733 1.00 1.00 C ATOM 334 O VAL A 20 4.029 4.585 -2.947 1.00 1.00 O ATOM 335 CB VAL A 20 4.381 2.111 -1.575 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.446 0.937 -0.596 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.755 1.682 -2.904 1.00 1.00 C ATOM 0 H VAL A 20 1.680 3.236 -1.756 1.00 1.00 H new ATOM 0 HA VAL A 20 4.018 3.434 0.037 1.00 1.00 H new ATOM 0 HB VAL A 20 5.402 2.438 -1.774 1.00 1.00 H new ATOM 0 HG11 VAL A 20 4.992 0.112 -1.053 1.00 1.00 H new ATOM 0 HG12 VAL A 20 4.957 1.250 0.314 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.435 0.611 -0.351 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.314 0.842 -3.315 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.720 1.383 -2.739 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.784 2.516 -3.606 1.00 1.00 H new ATOM 347 N TYR A 21 3.788 5.695 -0.991 1.00 1.00 N ATOM 348 CA TYR A 21 3.974 7.008 -1.586 1.00 1.00 C ATOM 349 C TYR A 21 3.754 8.114 -0.552 1.00 1.00 C ATOM 350 O TYR A 21 3.509 7.833 0.621 1.00 1.00 O ATOM 351 CB TYR A 21 2.911 7.130 -2.679 1.00 1.00 C ATOM 352 CG TYR A 21 1.623 6.359 -2.384 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.108 6.340 -1.104 1.00 1.00 C ATOM 354 CD2 TYR A 21 0.975 5.683 -3.398 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.104 5.615 -0.826 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.237 4.957 -3.120 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.717 4.959 -1.848 1.00 1.00 C ATOM 358 OH TYR A 21 -1.862 4.274 -1.585 1.00 1.00 O ATOM 0 H TYR A 21 3.626 5.702 0.016 1.00 1.00 H new ATOM 0 HA TYR A 21 4.987 7.114 -1.974 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.668 8.183 -2.819 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.329 6.772 -3.620 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.614 6.869 -0.310 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.377 5.699 -4.400 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.517 5.592 0.171 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.753 4.423 -3.904 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.094 3.716 -2.356 1.00 1.00 H new ATOM 368 N TYR A 22 3.848 9.349 -1.023 1.00 1.00 N ATOM 369 CA TYR A 22 3.663 10.498 -0.154 1.00 1.00 C ATOM 370 C TYR A 22 2.242 11.054 -0.276 1.00 1.00 C ATOM 371 O TYR A 22 2.054 12.259 -0.429 1.00 1.00 O ATOM 372 CB TYR A 22 4.655 11.558 -0.638 1.00 1.00 C ATOM 373 CG TYR A 22 4.909 11.529 -2.147 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.925 11.943 -3.021 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.123 11.088 -2.633 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.164 11.915 -4.441 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.363 11.061 -4.053 1.00 1.00 C ATOM 378 CZ TYR A 22 5.372 11.476 -4.887 1.00 1.00 C ATOM 379 OH TYR A 22 5.598 11.451 -6.227 1.00 1.00 O ATOM 0 H TYR A 22 4.050 9.579 -1.996 1.00 1.00 H new ATOM 0 HA TYR A 22 3.823 10.221 0.888 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.281 12.544 -0.362 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.603 11.419 -0.118 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.975 12.288 -2.640 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.893 10.763 -1.949 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.402 12.235 -5.136 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.309 10.719 -4.447 1.00 1.00 H new ATOM 0 HH TYR A 22 6.503 11.116 -6.400 1.00 1.00 H new ATOM 389 N ARG A 23 1.279 10.147 -0.202 1.00 1.00 N ATOM 390 CA ARG A 23 -0.119 10.531 -0.302 1.00 1.00 C ATOM 391 C ARG A 23 -0.794 10.441 1.068 1.00 1.00 C ATOM 392 O ARG A 23 -1.576 11.316 1.438 1.00 1.00 O ATOM 393 CB ARG A 23 -0.867 9.635 -1.291 1.00 1.00 C ATOM 394 CG ARG A 23 -1.235 10.407 -2.560 1.00 1.00 C ATOM 395 CD ARG A 23 -0.425 9.910 -3.759 1.00 1.00 C ATOM 396 NE ARG A 23 -0.826 8.528 -4.103 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.899 8.219 -4.845 1.00 1.00 C ATOM 398 NH1 ARG A 23 -2.710 9.191 -5.286 1.00 1.00 N ATOM 399 NH2 ARG A 23 -2.160 6.940 -5.146 1.00 1.00 N ATOM 0 H ARG A 23 1.439 9.148 -0.074 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.155 11.559 -0.662 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.247 8.777 -1.550 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.771 9.246 -0.823 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.300 10.293 -2.763 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.052 11.471 -2.409 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.585 10.567 -4.614 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.640 9.942 -3.527 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.250 7.762 -3.754 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -2.510 10.165 -5.057 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -3.527 8.957 -5.851 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.542 6.201 -4.811 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -2.976 6.705 -5.711 1.00 1.00 H new ATOM 413 N PRO A 24 -0.457 9.348 1.803 1.00 1.00 N ATOM 414 CA PRO A 24 -1.021 9.132 3.125 1.00 1.00 C ATOM 415 C PRO A 24 -0.379 10.064 4.154 1.00 1.00 C ATOM 416 O PRO A 24 -0.440 9.805 5.355 1.00 1.00 O ATOM 417 CB PRO A 24 -0.777 7.661 3.422 1.00 1.00 C ATOM 418 CG PRO A 24 0.319 7.219 2.465 1.00 1.00 C ATOM 419 CD PRO A 24 0.466 8.291 1.398 1.00 1.00 C ATOM 0 HA PRO A 24 -2.085 9.362 3.171 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.472 7.517 4.459 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.685 7.077 3.273 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.259 7.080 2.999 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.066 6.261 2.011 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.491 8.659 1.345 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.215 7.904 0.411 1.00 1.00 H new ATOM 427 N VAL A 25 0.221 11.130 3.646 1.00 1.00 N ATOM 428 CA VAL A 25 0.874 12.103 4.506 1.00 1.00 C ATOM 429 C VAL A 25 -0.054 13.302 4.710 1.00 1.00 C ATOM 430 O VAL A 25 0.162 14.114 5.608 1.00 1.00 O ATOM 431 CB VAL A 25 2.233 12.491 3.920 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.163 11.279 3.841 1.00 1.00 C ATOM 433 CG2 VAL A 25 2.070 13.148 2.548 1.00 1.00 C ATOM 0 H VAL A 25 0.269 11.342 2.649 1.00 1.00 H new ATOM 0 HA VAL A 25 1.070 11.673 5.488 1.00 1.00 H new ATOM 0 HB VAL A 25 2.691 13.220 4.589 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.122 11.583 3.421 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.317 10.873 4.841 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.714 10.516 3.205 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.051 13.414 2.153 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.582 12.451 1.867 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.462 14.047 2.645 1.00 1.00 H new