USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 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= 0.603 K(o=1.8,f=-5.5!) USER MOD Set 1.2: A 21 TYR OH : rot -159:sc= 1.19 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= -0.9 X(o=-0.9,f=-1.1) 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 :FLIP amide:sc= -0.114 F(o=-0.74,f=-0.11) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 4.561 8.351 5.849 1.00 1.00 N ATOM 25 CA ASP A 3 3.384 7.589 6.228 1.00 1.00 C ATOM 26 C ASP A 3 3.156 6.471 5.209 1.00 1.00 C ATOM 27 O ASP A 3 3.325 6.677 4.008 1.00 1.00 O ATOM 28 CB ASP A 3 2.137 8.474 6.246 1.00 1.00 C ATOM 29 CG ASP A 3 1.911 9.249 7.546 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.758 8.575 8.588 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.897 10.496 7.468 1.00 1.00 O ATOM 0 HA ASP A 3 3.552 7.183 7.226 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.204 9.186 5.423 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.264 7.849 6.057 1.00 1.00 H new ATOM 36 N TYR A 4 2.776 5.311 5.726 1.00 1.00 N ATOM 37 CA TYR A 4 2.523 4.160 4.875 1.00 1.00 C ATOM 38 C TYR A 4 1.741 3.083 5.630 1.00 1.00 C ATOM 39 O TYR A 4 1.090 3.371 6.632 1.00 1.00 O ATOM 40 CB TYR A 4 3.898 3.605 4.497 1.00 1.00 C ATOM 41 CG TYR A 4 4.926 3.665 5.628 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.968 2.663 6.576 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.812 4.721 5.701 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.936 2.719 7.641 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.780 4.777 6.766 1.00 1.00 C ATOM 46 CZ TYR A 4 6.794 3.773 7.683 1.00 1.00 C ATOM 47 OH TYR A 4 7.708 3.827 8.689 1.00 1.00 O ATOM 0 H TYR A 4 2.637 5.144 6.723 1.00 1.00 H new ATOM 0 HA TYR A 4 1.935 4.448 4.004 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.785 2.569 4.177 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.281 4.162 3.642 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.275 1.837 6.519 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.779 5.505 4.959 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.979 1.941 8.389 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.479 5.598 6.835 1.00 1.00 H new ATOM 0 HH TYR A 4 8.255 4.635 8.591 1.00 1.00 H new ATOM 57 N GLU A 5 1.832 1.864 5.118 1.00 1.00 N ATOM 58 CA GLU A 5 1.141 0.742 5.731 1.00 1.00 C ATOM 59 C GLU A 5 1.601 -0.573 5.099 1.00 1.00 C ATOM 60 O GLU A 5 0.961 -1.082 4.180 1.00 1.00 O ATOM 61 CB GLU A 5 -0.376 0.904 5.617 1.00 1.00 C ATOM 62 CG GLU A 5 -0.981 1.347 6.951 1.00 1.00 C ATOM 63 CD GLU A 5 -1.375 0.138 7.802 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.465 -0.661 8.109 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.579 0.041 8.128 1.00 1.00 O ATOM 0 H GLU A 5 2.373 1.629 4.286 1.00 1.00 H new ATOM 0 HA GLU A 5 1.392 0.721 6.791 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.610 1.638 4.846 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.824 -0.040 5.306 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.262 1.960 7.495 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -1.857 1.969 6.768 1.00 1.00 H new ATOM 72 N ASP A 6 2.707 -1.087 5.617 1.00 1.00 N ATOM 73 CA ASP A 6 3.259 -2.334 5.115 1.00 1.00 C ATOM 74 C ASP A 6 2.465 -3.507 5.691 1.00 1.00 C ATOM 75 O ASP A 6 2.642 -3.871 6.853 1.00 1.00 O ATOM 76 CB ASP A 6 4.720 -2.499 5.539 1.00 1.00 C ATOM 77 CG ASP A 6 5.734 -1.755 4.667 1.00 1.00 C ATOM 78 OD1 ASP A 6 6.172 -2.360 3.665 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.049 -0.599 5.023 1.00 1.00 O ATOM 0 H ASP A 6 3.236 -0.663 6.379 1.00 1.00 H new ATOM 0 HA ASP A 6 3.198 -2.316 4.027 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.825 -2.154 6.568 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.967 -3.561 5.532 1.00 1.00 H new ATOM 84 N ARG A 7 1.605 -4.067 4.852 1.00 1.00 N ATOM 85 CA ARG A 7 0.783 -5.192 5.263 1.00 1.00 C ATOM 86 C ARG A 7 0.178 -5.883 4.040 1.00 1.00 C ATOM 87 O ARG A 7 0.684 -6.909 3.588 1.00 1.00 O ATOM 88 CB ARG A 7 -0.344 -4.740 6.194 1.00 1.00 C ATOM 89 CG ARG A 7 -0.109 -5.237 7.622 1.00 1.00 C ATOM 90 CD ARG A 7 -0.894 -4.397 8.631 1.00 1.00 C ATOM 91 NE ARG A 7 -0.206 -4.406 9.941 1.00 1.00 N ATOM 92 CZ ARG A 7 0.767 -3.551 10.284 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.176 -2.617 9.415 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.332 -3.630 11.497 1.00 1.00 N ATOM 0 H ARG A 7 1.460 -3.762 3.889 1.00 1.00 H new ATOM 0 HA ARG A 7 1.424 -5.892 5.800 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.409 -3.652 6.190 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.298 -5.118 5.826 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.410 -6.282 7.701 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.955 -5.193 7.856 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.990 -3.374 8.268 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.904 -4.793 8.739 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.490 -5.107 10.626 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.747 -2.556 8.492 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.917 -1.966 9.677 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.021 -4.341 12.159 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.073 -2.979 11.758 1.00 1.00 H new ATOM 108 N TYR A 8 -0.896 -5.292 3.537 1.00 1.00 N ATOM 109 CA TYR A 8 -1.575 -5.837 2.374 1.00 1.00 C ATOM 110 C TYR A 8 -0.691 -6.855 1.650 1.00 1.00 C ATOM 111 O TYR A 8 0.272 -6.482 0.982 1.00 1.00 O ATOM 112 CB TYR A 8 -1.835 -4.652 1.443 1.00 1.00 C ATOM 113 CG TYR A 8 -3.293 -4.516 0.999 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.875 -5.503 0.229 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.027 -3.408 1.370 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.247 -5.376 -0.188 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.400 -3.281 0.953 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.942 -4.271 0.195 1.00 1.00 C ATOM 119 OH TYR A 8 -7.238 -4.151 -0.200 1.00 1.00 O ATOM 0 H TYR A 8 -1.313 -4.441 3.914 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.493 -6.346 2.669 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.533 -3.734 1.947 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.205 -4.753 0.559 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.301 -6.371 -0.061 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.572 -2.636 1.973 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.714 -6.141 -0.791 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -5.986 -2.419 1.236 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.610 -3.313 0.147 1.00 1.00 H new ATOM 129 N TYR A 9 -1.050 -8.121 1.807 1.00 1.00 N ATOM 130 CA TYR A 9 -0.302 -9.195 1.177 1.00 1.00 C ATOM 131 C TYR A 9 0.057 -8.839 -0.267 1.00 1.00 C ATOM 132 O TYR A 9 -0.802 -8.857 -1.147 1.00 1.00 O ATOM 133 CB TYR A 9 -1.231 -10.411 1.174 1.00 1.00 C ATOM 134 CG TYR A 9 -2.718 -10.058 1.229 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.295 -9.682 2.426 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.484 -10.114 0.082 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.695 -9.350 2.478 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.884 -9.782 0.134 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.421 -9.416 1.329 1.00 1.00 C ATOM 140 OH TYR A 9 -6.743 -9.103 1.378 1.00 1.00 O ATOM 0 H TYR A 9 -1.849 -8.427 2.362 1.00 1.00 H new ATOM 0 HA TYR A 9 0.628 -9.381 1.714 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.041 -10.999 0.276 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.987 -11.044 2.027 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.696 -9.637 3.323 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.033 -10.407 -0.855 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.158 -9.055 3.408 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.494 -9.823 -0.756 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.134 -9.193 0.484 1.00 1.00 H new ATOM 150 N ARG A 10 1.329 -8.523 -0.466 1.00 1.00 N ATOM 151 CA ARG A 10 1.812 -8.164 -1.789 1.00 1.00 C ATOM 152 C ARG A 10 2.058 -9.422 -2.624 1.00 1.00 C ATOM 153 O ARG A 10 3.046 -10.126 -2.416 1.00 1.00 O ATOM 154 CB ARG A 10 3.109 -7.356 -1.700 1.00 1.00 C ATOM 155 CG ARG A 10 2.846 -5.956 -1.144 1.00 1.00 C ATOM 156 CD ARG A 10 3.184 -5.886 0.347 1.00 1.00 C ATOM 157 NE ARG A 10 3.504 -4.492 0.728 1.00 1.00 N ATOM 158 CZ ARG A 10 2.588 -3.582 1.086 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.307 -3.945 1.240 1.00 1.00 N ATOM 160 NH2 ARG A 10 2.952 -2.308 1.290 1.00 1.00 N ATOM 0 H ARG A 10 2.039 -8.508 0.266 1.00 1.00 H new ATOM 0 HA ARG A 10 1.048 -7.552 -2.267 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.823 -7.877 -1.061 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.562 -7.279 -2.688 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.443 -5.226 -1.691 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.800 -5.691 -1.296 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.342 -6.249 0.937 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.031 -6.536 0.567 1.00 1.00 H new ATOM 0 HE ARG A 10 4.483 -4.206 0.717 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.029 -4.914 1.085 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.610 -3.252 1.513 1.00 1.00 H new ATOM 0 HH21 ARG A 10 3.927 -2.031 1.173 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.254 -1.616 1.562 1.00 1.00 H new ATOM 174 N GLU A 11 1.144 -9.666 -3.551 1.00 1.00 N ATOM 175 CA GLU A 11 1.250 -10.827 -4.419 1.00 1.00 C ATOM 176 C GLU A 11 1.492 -10.389 -5.864 1.00 1.00 C ATOM 177 O GLU A 11 2.517 -10.725 -6.455 1.00 1.00 O ATOM 178 CB GLU A 11 0.002 -11.705 -4.314 1.00 1.00 C ATOM 179 CG GLU A 11 -0.907 -11.234 -3.177 1.00 1.00 C ATOM 180 CD GLU A 11 -0.475 -11.843 -1.841 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.633 -11.485 -1.386 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.263 -12.653 -1.306 1.00 1.00 O ATOM 0 H GLU A 11 0.327 -9.080 -3.720 1.00 1.00 H new ATOM 0 HA GLU A 11 2.102 -11.423 -4.093 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.545 -11.679 -5.256 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.295 -12.741 -4.144 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.879 -10.146 -3.111 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.938 -11.514 -3.392 1.00 1.00 H new ATOM 189 N ASN A 12 0.531 -9.645 -6.393 1.00 1.00 N ATOM 190 CA ASN A 12 0.627 -9.158 -7.758 1.00 1.00 C ATOM 191 C ASN A 12 -0.756 -8.703 -8.231 1.00 1.00 C ATOM 192 O ASN A 12 -1.006 -7.507 -8.369 1.00 1.00 O ATOM 193 CB ASN A 12 1.112 -10.258 -8.703 1.00 1.00 C ATOM 194 CG ASN A 12 0.654 -9.990 -10.138 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.748 -8.886 -10.651 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.156 -11.056 -10.756 1.00 1.00 N ATOM 0 H ASN A 12 -0.318 -9.368 -5.900 1.00 1.00 H new ATOM 0 HA ASN A 12 1.338 -8.332 -7.772 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.200 -10.317 -8.670 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.730 -11.223 -8.370 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.176 -10.979 -11.717 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.106 -11.951 -10.269 1.00 1.00 H new ATOM 203 N MET A 13 -1.617 -9.682 -8.466 1.00 1.00 N ATOM 204 CA MET A 13 -2.967 -9.398 -8.920 1.00 1.00 C ATOM 205 C MET A 13 -3.736 -8.584 -7.878 1.00 1.00 C ATOM 206 O MET A 13 -3.147 -8.067 -6.930 1.00 1.00 O ATOM 207 CB MET A 13 -3.704 -10.712 -9.187 1.00 1.00 C ATOM 208 CG MET A 13 -2.969 -11.550 -10.235 1.00 1.00 C ATOM 209 SD MET A 13 -4.004 -12.901 -10.772 1.00 1.00 S ATOM 210 CE MET A 13 -2.760 -14.009 -11.414 1.00 1.00 C ATOM 0 H MET A 13 -1.406 -10.673 -8.350 1.00 1.00 H new ATOM 0 HA MET A 13 -2.906 -8.813 -9.838 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.792 -11.278 -8.260 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.717 -10.502 -9.530 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.700 -10.926 -11.087 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.040 -11.937 -9.817 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.238 -14.912 -11.794 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.218 -13.518 -12.222 1.00 1.00 H new ATOM 0 HE3 MET A 13 -2.063 -14.274 -10.619 1.00 1.00 H new ATOM 220 N TYR A 14 -5.041 -8.494 -8.089 1.00 1.00 N ATOM 221 CA TYR A 14 -5.897 -7.751 -7.180 1.00 1.00 C ATOM 222 C TYR A 14 -5.852 -8.349 -5.773 1.00 1.00 C ATOM 223 O TYR A 14 -6.763 -9.071 -5.371 1.00 1.00 O ATOM 224 CB TYR A 14 -7.318 -7.886 -7.733 1.00 1.00 C ATOM 225 CG TYR A 14 -8.359 -7.054 -6.982 1.00 1.00 C ATOM 226 CD1 TYR A 14 -8.015 -6.410 -5.811 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.643 -6.947 -7.476 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.995 -5.628 -5.104 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.624 -6.164 -6.770 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.251 -5.543 -5.618 1.00 1.00 C ATOM 231 OH TYR A 14 -11.177 -4.803 -4.951 1.00 1.00 O ATOM 0 H TYR A 14 -5.526 -8.924 -8.877 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.572 -6.713 -7.110 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.318 -7.589 -8.782 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.612 -8.935 -7.698 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -7.010 -6.493 -5.425 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.912 -7.451 -8.393 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.739 -5.120 -4.186 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.632 -6.072 -7.146 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.029 -4.831 -5.435 1.00 1.00 H new ATOM 241 N ARG A 15 -4.781 -8.026 -5.062 1.00 1.00 N ATOM 242 CA ARG A 15 -4.605 -8.522 -3.707 1.00 1.00 C ATOM 243 C ARG A 15 -4.179 -7.385 -2.777 1.00 1.00 C ATOM 244 O ARG A 15 -4.097 -7.569 -1.563 1.00 1.00 O ATOM 245 CB ARG A 15 -3.552 -9.632 -3.660 1.00 1.00 C ATOM 246 CG ARG A 15 -4.161 -10.981 -4.049 1.00 1.00 C ATOM 247 CD ARG A 15 -4.516 -11.801 -2.807 1.00 1.00 C ATOM 248 NE ARG A 15 -5.218 -13.042 -3.203 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.704 -14.272 -3.065 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.501 -14.436 -2.498 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.394 -15.338 -3.494 1.00 1.00 N ATOM 0 H ARG A 15 -4.027 -7.427 -5.399 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.561 -8.928 -3.375 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.733 -9.390 -4.337 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.129 -9.695 -2.657 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.055 -10.820 -4.651 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.457 -11.537 -4.667 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.610 -12.047 -2.253 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.148 -11.213 -2.141 1.00 1.00 H new ATOM 0 HE ARG A 15 -6.151 -12.956 -3.606 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.976 -13.625 -2.171 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.110 -15.372 -2.393 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.310 -15.213 -3.925 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.003 -16.274 -3.389 1.00 1.00 H new ATOM 265 N TYR A 16 -3.919 -6.235 -3.380 1.00 1.00 N ATOM 266 CA TYR A 16 -3.504 -5.068 -2.621 1.00 1.00 C ATOM 267 C TYR A 16 -3.312 -3.857 -3.536 1.00 1.00 C ATOM 268 O TYR A 16 -2.980 -4.009 -4.711 1.00 1.00 O ATOM 269 CB TYR A 16 -2.158 -5.433 -1.990 1.00 1.00 C ATOM 270 CG TYR A 16 -0.945 -4.942 -2.783 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.597 -5.563 -3.965 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.200 -3.878 -2.316 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.545 -5.101 -4.711 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.941 -3.416 -3.063 1.00 1.00 C ATOM 275 CZ TYR A 16 1.258 -4.051 -4.223 1.00 1.00 C ATOM 276 OH TYR A 16 2.336 -3.615 -4.928 1.00 1.00 O ATOM 0 H TYR A 16 -3.988 -6.086 -4.387 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.258 -4.806 -1.879 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.115 -5.015 -0.984 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.098 -6.517 -1.888 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.181 -6.395 -4.331 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.473 -3.392 -1.391 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.829 -5.578 -5.637 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.532 -2.584 -2.710 1.00 1.00 H new ATOM 0 HH TYR A 16 2.748 -2.858 -4.461 1.00 1.00 H new ATOM 286 N PRO A 17 -3.536 -2.651 -2.949 1.00 1.00 N ATOM 287 CA PRO A 17 -3.392 -1.415 -3.699 1.00 1.00 C ATOM 288 C PRO A 17 -1.916 -1.075 -3.916 1.00 1.00 C ATOM 289 O PRO A 17 -1.334 -1.442 -4.936 1.00 1.00 O ATOM 290 CB PRO A 17 -4.128 -0.369 -2.878 1.00 1.00 C ATOM 291 CG PRO A 17 -4.258 -0.951 -1.480 1.00 1.00 C ATOM 292 CD PRO A 17 -3.930 -2.433 -1.560 1.00 1.00 C ATOM 0 HA PRO A 17 -3.811 -1.481 -4.703 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.577 0.571 -2.860 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.108 -0.156 -3.305 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.580 -0.446 -0.792 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.268 -0.804 -1.097 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.126 -2.698 -0.874 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.792 -3.044 -1.292 1.00 1.00 H new ATOM 300 N ASN A 18 -1.353 -0.377 -2.941 1.00 1.00 N ATOM 301 CA ASN A 18 0.044 0.017 -3.012 1.00 1.00 C ATOM 302 C ASN A 18 0.510 0.480 -1.631 1.00 1.00 C ATOM 303 O ASN A 18 1.279 -0.213 -0.966 1.00 1.00 O ATOM 304 CB ASN A 18 0.239 1.177 -3.991 1.00 1.00 C ATOM 305 CG ASN A 18 -1.106 1.779 -4.404 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.825 2.360 -3.608 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.403 1.607 -5.688 1.00 1.00 N ATOM 0 H ASN A 18 -1.839 -0.074 -2.097 1.00 1.00 H new ATOM 0 HA ASN A 18 0.621 -0.843 -3.352 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.859 1.946 -3.530 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.771 0.826 -4.875 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.279 1.972 -6.062 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.755 1.110 -6.299 1.00 1.00 H new ATOM 314 N GLN A 19 0.026 1.650 -1.239 1.00 1.00 N ATOM 315 CA GLN A 19 0.383 2.214 0.051 1.00 1.00 C ATOM 316 C GLN A 19 1.897 2.413 0.142 1.00 1.00 C ATOM 317 O GLN A 19 2.524 2.002 1.118 1.00 1.00 O ATOM 318 CB GLN A 19 -0.124 1.332 1.194 1.00 1.00 C ATOM 319 CG GLN A 19 -1.516 0.779 0.885 1.00 1.00 C ATOM 320 CD GLN A 19 -2.289 0.488 2.173 1.00 1.00 C ATOM 321 OE1 GLN A 19 -1.657 -0.329 3.010 1.00 1.00 O flip ATOM 322 NE2 GLN A 19 -3.387 0.974 2.392 1.00 1.00 N flip ATOM 0 H GLN A 19 -0.611 2.223 -1.793 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.098 3.187 0.146 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.570 0.508 1.357 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.155 1.910 2.118 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.070 1.496 0.279 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.426 -0.134 0.296 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -3.816 1.595 1.706 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -3.875 0.760 3.261 1.00 1.00 H new ATOM 331 N VAL A 20 2.442 3.044 -0.888 1.00 1.00 N ATOM 332 CA VAL A 20 3.871 3.302 -0.936 1.00 1.00 C ATOM 333 C VAL A 20 4.122 4.618 -1.675 1.00 1.00 C ATOM 334 O VAL A 20 4.534 4.615 -2.834 1.00 1.00 O ATOM 335 CB VAL A 20 4.597 2.113 -1.570 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.542 0.887 -0.656 1.00 1.00 C ATOM 337 CG2 VAL A 20 4.023 1.794 -2.952 1.00 1.00 C ATOM 0 H VAL A 20 1.920 3.384 -1.695 1.00 1.00 H new ATOM 0 HA VAL A 20 4.273 3.412 0.071 1.00 1.00 H new ATOM 0 HB VAL A 20 5.644 2.388 -1.698 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.065 0.056 -1.130 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.019 1.121 0.296 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.502 0.609 -0.482 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.556 0.945 -3.380 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.965 1.548 -2.859 1.00 1.00 H new ATOM 0 HG23 VAL A 20 4.138 2.661 -3.603 1.00 1.00 H new ATOM 347 N TYR A 21 3.863 5.712 -0.974 1.00 1.00 N ATOM 348 CA TYR A 21 4.055 7.033 -1.549 1.00 1.00 C ATOM 349 C TYR A 21 3.769 8.127 -0.519 1.00 1.00 C ATOM 350 O TYR A 21 3.594 7.839 0.664 1.00 1.00 O ATOM 351 CB TYR A 21 3.043 7.147 -2.691 1.00 1.00 C ATOM 352 CG TYR A 21 1.754 6.356 -2.461 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.149 6.367 -1.221 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.196 5.631 -3.495 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.064 5.622 -1.005 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.018 4.887 -3.279 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.588 4.919 -2.044 1.00 1.00 C ATOM 358 OH TYR A 21 -1.734 4.216 -1.840 1.00 1.00 O ATOM 0 H TYR A 21 3.522 5.711 -0.013 1.00 1.00 H new ATOM 0 HA TYR A 21 5.084 7.158 -1.887 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.791 8.198 -2.836 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.510 6.801 -3.613 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.585 6.934 -0.412 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.670 5.622 -4.465 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.547 5.622 -0.039 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.466 4.317 -4.079 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.815 3.517 -2.522 1.00 1.00 H new ATOM 368 N TYR A 22 3.731 9.359 -1.005 1.00 1.00 N ATOM 369 CA TYR A 22 3.469 10.497 -0.141 1.00 1.00 C ATOM 370 C TYR A 22 2.039 11.008 -0.325 1.00 1.00 C ATOM 371 O TYR A 22 1.821 12.207 -0.490 1.00 1.00 O ATOM 372 CB TYR A 22 4.449 11.590 -0.575 1.00 1.00 C ATOM 373 CG TYR A 22 4.772 11.578 -2.070 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.760 11.731 -2.996 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.075 11.414 -2.493 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.064 11.720 -4.404 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.379 11.403 -3.901 1.00 1.00 C ATOM 378 CZ TYR A 22 5.359 11.556 -4.786 1.00 1.00 C ATOM 379 OH TYR A 22 5.646 11.546 -6.116 1.00 1.00 O ATOM 0 H TYR A 22 3.877 9.594 -1.987 1.00 1.00 H new ATOM 0 HA TYR A 22 3.589 10.219 0.906 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.033 12.562 -0.311 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.376 11.477 -0.013 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.740 11.859 -2.665 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.867 11.294 -1.769 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.282 11.839 -5.139 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.395 11.276 -4.246 1.00 1.00 H new ATOM 0 HH TYR A 22 6.610 11.422 -6.242 1.00 1.00 H new ATOM 389 N ARG A 23 1.102 10.072 -0.292 1.00 1.00 N ATOM 390 CA ARG A 23 -0.302 10.413 -0.453 1.00 1.00 C ATOM 391 C ARG A 23 -1.029 10.316 0.889 1.00 1.00 C ATOM 392 O ARG A 23 -1.889 11.140 1.195 1.00 1.00 O ATOM 393 CB ARG A 23 -0.981 9.485 -1.462 1.00 1.00 C ATOM 394 CG ARG A 23 -0.962 10.094 -2.866 1.00 1.00 C ATOM 395 CD ARG A 23 0.203 9.540 -3.688 1.00 1.00 C ATOM 396 NE ARG A 23 -0.201 8.282 -4.355 1.00 1.00 N ATOM 397 CZ ARG A 23 -0.570 8.199 -5.641 1.00 1.00 C ATOM 398 NH1 ARG A 23 -0.594 9.300 -6.404 1.00 1.00 N ATOM 399 NH2 ARG A 23 -0.916 7.015 -6.163 1.00 1.00 N ATOM 0 H ARG A 23 1.287 9.078 -0.156 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.355 11.436 -0.825 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.474 8.520 -1.473 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -2.011 9.300 -1.156 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.903 9.879 -3.372 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.878 11.178 -2.795 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.514 10.273 -4.433 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.061 9.359 -3.041 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.198 7.425 -3.802 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.331 10.202 -6.006 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -0.875 9.236 -7.383 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.899 6.177 -5.582 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.197 6.952 -7.142 1.00 1.00 H new ATOM 413 N PRO A 24 -0.648 9.273 1.675 1.00 1.00 N ATOM 414 CA PRO A 24 -1.255 9.057 2.978 1.00 1.00 C ATOM 415 C PRO A 24 -0.730 10.066 4.001 1.00 1.00 C ATOM 416 O PRO A 24 -0.884 9.872 5.206 1.00 1.00 O ATOM 417 CB PRO A 24 -0.917 7.619 3.335 1.00 1.00 C ATOM 418 CG PRO A 24 0.250 7.230 2.442 1.00 1.00 C ATOM 419 CD PRO A 24 0.367 8.277 1.346 1.00 1.00 C ATOM 0 HA PRO A 24 -2.334 9.209 2.970 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.649 7.531 4.388 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.772 6.964 3.168 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.172 7.178 3.020 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.088 6.242 2.011 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.363 8.719 1.325 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.191 7.842 0.362 1.00 1.00 H new ATOM 427 N VAL A 25 -0.120 11.123 3.484 1.00 1.00 N ATOM 428 CA VAL A 25 0.429 12.163 4.338 1.00 1.00 C ATOM 429 C VAL A 25 -0.598 13.286 4.490 1.00 1.00 C ATOM 430 O VAL A 25 -0.465 14.139 5.366 1.00 1.00 O ATOM 431 CB VAL A 25 1.767 12.648 3.777 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.778 11.502 3.702 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.582 13.306 2.409 1.00 1.00 C ATOM 0 H VAL A 25 0.006 11.281 2.484 1.00 1.00 H new ATOM 0 HA VAL A 25 0.633 11.772 5.335 1.00 1.00 H new ATOM 0 HB VAL A 25 2.163 13.400 4.459 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.720 11.874 3.300 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.944 11.097 4.700 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.391 10.717 3.052 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.548 13.642 2.033 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.153 12.585 1.713 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.913 14.161 2.504 1.00 1.00 H new