USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 GLU N :NH3+ -125:sc= -0.0317 (180deg=-0.572) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0532 K(o=-0.053,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.544 -5.209 -6.715 1.00 0.00 N ATOM 2 CA GLU A 1 -12.392 -5.997 -6.203 1.00 0.00 C ATOM 3 C GLU A 1 -12.635 -6.460 -4.770 1.00 0.00 C ATOM 4 O GLU A 1 -13.677 -6.169 -4.181 1.00 0.00 O ATOM 5 CB GLU A 1 -11.137 -5.125 -6.268 1.00 0.00 C ATOM 6 CG GLU A 1 -10.740 -4.735 -7.684 1.00 0.00 C ATOM 7 CD GLU A 1 -9.538 -5.508 -8.188 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.401 -5.136 -7.832 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.735 -6.486 -8.941 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.887 -5.631 -7.601 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.309 -5.214 -6.010 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.243 -4.229 -6.892 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.265 -6.887 -6.820 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.303 -4.220 -5.684 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.309 -5.659 -5.801 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.583 -4.905 -8.353 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.519 -3.668 -7.714 1.00 0.00 H new ATOM 18 N THR A 2 -11.667 -7.181 -4.214 1.00 0.00 N ATOM 19 CA THR A 2 -11.774 -7.684 -2.850 1.00 0.00 C ATOM 20 C THR A 2 -11.125 -6.719 -1.864 1.00 0.00 C ATOM 21 O THR A 2 -10.763 -5.599 -2.223 1.00 0.00 O ATOM 22 CB THR A 2 -11.120 -9.062 -2.740 1.00 0.00 C ATOM 23 OG1 THR A 2 -11.293 -9.597 -1.439 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.636 -9.044 -3.036 1.00 0.00 C ATOM 0 H THR A 2 -10.799 -7.430 -4.688 1.00 0.00 H new ATOM 0 HA THR A 2 -12.832 -7.772 -2.602 1.00 0.00 H new ATOM 0 HB THR A 2 -11.616 -9.679 -3.489 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.869 -10.479 -1.389 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.234 -10.053 -2.940 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.472 -8.683 -4.051 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.132 -8.384 -2.330 1.00 0.00 H new ATOM 32 N ARG A 3 -10.980 -7.162 -0.619 1.00 0.00 N ATOM 33 CA ARG A 3 -10.374 -6.336 0.419 1.00 0.00 C ATOM 34 C ARG A 3 -8.858 -6.512 0.435 1.00 0.00 C ATOM 35 O ARG A 3 -8.120 -5.590 0.780 1.00 0.00 O ATOM 36 CB ARG A 3 -10.955 -6.693 1.788 1.00 0.00 C ATOM 37 CG ARG A 3 -10.739 -5.616 2.839 1.00 0.00 C ATOM 38 CD ARG A 3 -9.417 -5.806 3.567 1.00 0.00 C ATOM 39 NE ARG A 3 -9.408 -5.140 4.867 1.00 0.00 N ATOM 40 CZ ARG A 3 -8.492 -5.362 5.807 1.00 0.00 C ATOM 41 NH1 ARG A 3 -7.511 -6.230 5.595 1.00 0.00 N ATOM 42 NH2 ARG A 3 -8.556 -4.712 6.961 1.00 0.00 N ATOM 0 H ARG A 3 -11.273 -8.087 -0.305 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.600 -5.293 0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.024 -6.878 1.683 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.503 -7.623 2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.757 -4.635 2.365 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.558 -5.638 3.558 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.228 -6.871 3.704 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.606 -5.415 2.953 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.147 -4.465 5.066 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.456 -6.731 4.708 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.812 -6.396 6.319 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.307 -4.042 7.128 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.854 -4.882 7.682 1.00 0.00 H new ATOM 56 N GLU A 4 -8.401 -7.703 0.061 1.00 0.00 N ATOM 57 CA GLU A 4 -6.974 -7.999 0.032 1.00 0.00 C ATOM 58 C GLU A 4 -6.259 -7.137 -1.001 1.00 0.00 C ATOM 59 O GLU A 4 -5.196 -6.577 -0.730 1.00 0.00 O ATOM 60 CB GLU A 4 -6.745 -9.480 -0.275 1.00 0.00 C ATOM 61 CG GLU A 4 -5.528 -10.065 0.421 1.00 0.00 C ATOM 62 CD GLU A 4 -5.794 -10.404 1.874 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.814 -9.474 2.707 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.987 -11.600 2.179 1.00 0.00 O ATOM 0 H GLU A 4 -8.999 -8.478 -0.226 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.562 -7.771 1.015 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.629 -10.045 0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.633 -9.606 -1.352 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.210 -10.965 -0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.704 -9.354 0.363 1.00 0.00 H new ATOM 71 N GLN A 5 -6.850 -7.035 -2.185 1.00 0.00 N ATOM 72 CA GLN A 5 -6.272 -6.240 -3.263 1.00 0.00 C ATOM 73 C GLN A 5 -6.255 -4.760 -2.897 1.00 0.00 C ATOM 74 O GLN A 5 -5.323 -4.036 -3.243 1.00 0.00 O ATOM 75 CB GLN A 5 -7.060 -6.450 -4.557 1.00 0.00 C ATOM 76 CG GLN A 5 -6.961 -7.863 -5.107 1.00 0.00 C ATOM 77 CD GLN A 5 -7.250 -7.932 -6.594 1.00 0.00 C ATOM 78 OE1 GLN A 5 -6.466 -7.455 -7.414 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.383 -8.528 -6.949 1.00 0.00 N ATOM 0 H GLN A 5 -7.730 -7.493 -2.424 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.244 -6.569 -3.415 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.108 -6.212 -4.377 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.699 -5.750 -5.310 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.961 -8.254 -4.916 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.662 -8.506 -4.574 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.004 -8.910 -6.235 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.632 -8.604 -7.935 1.00 0.00 H new ATOM 88 N ARG A 6 -7.291 -4.317 -2.192 1.00 0.00 N ATOM 89 CA ARG A 6 -7.392 -2.925 -1.776 1.00 0.00 C ATOM 90 C ARG A 6 -6.284 -2.576 -0.791 1.00 0.00 C ATOM 91 O ARG A 6 -5.696 -1.496 -0.854 1.00 0.00 O ATOM 92 CB ARG A 6 -8.757 -2.662 -1.142 1.00 0.00 C ATOM 93 CG ARG A 6 -9.298 -1.267 -1.411 1.00 0.00 C ATOM 94 CD ARG A 6 -8.808 -0.268 -0.374 1.00 0.00 C ATOM 95 NE ARG A 6 -9.288 -0.590 0.967 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.340 0.287 1.967 1.00 0.00 C ATOM 97 NH1 ARG A 6 -8.939 1.540 1.783 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.793 -0.088 3.156 1.00 0.00 N ATOM 0 H ARG A 6 -8.072 -4.903 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.282 -2.295 -2.658 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.469 -3.397 -1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.682 -2.811 -0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.990 -0.942 -2.405 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.388 -1.292 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.718 -0.251 -0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.143 0.732 -0.648 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.602 -1.543 1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.589 1.835 0.871 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.981 2.207 2.553 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.102 -1.049 3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.833 0.584 3.922 1.00 0.00 H new ATOM 112 N ALA A 7 -6.002 -3.502 0.118 1.00 0.00 N ATOM 113 CA ALA A 7 -4.962 -3.301 1.119 1.00 0.00 C ATOM 114 C ALA A 7 -3.611 -3.050 0.460 1.00 0.00 C ATOM 115 O ALA A 7 -2.765 -2.342 1.007 1.00 0.00 O ATOM 116 CB ALA A 7 -4.884 -4.504 2.047 1.00 0.00 C ATOM 0 H ALA A 7 -6.480 -4.401 0.182 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.221 -2.420 1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.103 -4.341 2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.841 -4.638 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.651 -5.397 1.467 1.00 0.00 H new ATOM 122 N ILE A 8 -3.413 -3.635 -0.717 1.00 0.00 N ATOM 123 CA ILE A 8 -2.165 -3.475 -1.451 1.00 0.00 C ATOM 124 C ILE A 8 -2.020 -2.056 -1.989 1.00 0.00 C ATOM 125 O ILE A 8 -1.021 -1.382 -1.737 1.00 0.00 O ATOM 126 CB ILE A 8 -2.079 -4.469 -2.626 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.298 -5.899 -2.127 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.736 -4.347 -3.330 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.207 -6.392 -1.203 1.00 0.00 C ATOM 0 H ILE A 8 -4.103 -4.225 -1.183 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.355 -3.677 -0.750 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.864 -4.229 -3.344 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.254 -5.951 -1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.366 -6.568 -2.985 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.693 -5.056 -4.157 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.617 -3.334 -3.714 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.066 -4.564 -2.624 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.429 -7.412 -0.889 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.251 -6.373 -1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.153 -5.747 -0.326 1.00 0.00 H new ATOM 141 N ARG A 9 -3.022 -1.613 -2.736 1.00 0.00 N ATOM 142 CA ARG A 9 -3.015 -0.276 -3.323 1.00 0.00 C ATOM 143 C ARG A 9 -2.761 0.793 -2.263 1.00 0.00 C ATOM 144 O ARG A 9 -2.081 1.785 -2.521 1.00 0.00 O ATOM 145 CB ARG A 9 -4.343 -0.001 -4.031 1.00 0.00 C ATOM 146 CG ARG A 9 -4.234 1.020 -5.151 1.00 0.00 C ATOM 147 CD ARG A 9 -5.248 0.750 -6.251 1.00 0.00 C ATOM 148 NE ARG A 9 -6.590 1.192 -5.878 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.699 0.805 -6.503 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.631 -0.031 -7.532 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.880 1.254 -6.100 1.00 0.00 N ATOM 0 H ARG A 9 -3.855 -2.161 -2.952 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.204 -0.235 -4.050 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.728 -0.936 -4.439 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.070 0.351 -3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.390 2.021 -4.749 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.228 0.997 -5.569 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.938 1.261 -7.163 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.266 -0.317 -6.474 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.682 1.835 -5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.726 -0.380 -7.847 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.484 -0.325 -8.008 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.939 1.897 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.730 0.957 -6.580 1.00 0.00 H new ATOM 165 N LEU A 10 -3.315 0.586 -1.074 1.00 0.00 N ATOM 166 CA LEU A 10 -3.147 1.536 0.020 1.00 0.00 C ATOM 167 C LEU A 10 -1.856 1.267 0.788 1.00 0.00 C ATOM 168 O LEU A 10 -1.278 2.176 1.384 1.00 0.00 O ATOM 169 CB LEU A 10 -4.345 1.472 0.971 1.00 0.00 C ATOM 170 CG LEU A 10 -4.583 0.111 1.628 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.798 0.000 2.927 1.00 0.00 C ATOM 172 CD2 LEU A 10 -6.069 -0.103 1.881 1.00 0.00 C ATOM 0 H LEU A 10 -3.883 -0.229 -0.843 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.088 2.536 -0.411 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.207 2.217 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.242 1.753 0.419 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.233 -0.667 0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.980 -0.975 3.380 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.734 0.111 2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.117 0.784 3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.222 -1.076 2.349 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.442 0.680 2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.608 -0.067 0.934 1.00 0.00 H new ATOM 184 N ALA A 11 -1.406 0.017 0.769 1.00 0.00 N ATOM 185 CA ALA A 11 -0.181 -0.364 1.463 1.00 0.00 C ATOM 186 C ALA A 11 1.054 -0.032 0.632 1.00 0.00 C ATOM 187 O ALA A 11 2.142 0.163 1.172 1.00 0.00 O ATOM 188 CB ALA A 11 -0.206 -1.847 1.803 1.00 0.00 C ATOM 0 H ALA A 11 -1.871 -0.749 0.281 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.127 0.211 2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.714 -2.117 2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.060 -2.058 2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.291 -2.429 0.885 1.00 0.00 H new ATOM 194 N ARG A 12 0.879 0.029 -0.685 1.00 0.00 N ATOM 195 CA ARG A 12 1.982 0.337 -1.589 1.00 0.00 C ATOM 196 C ARG A 12 1.975 1.813 -1.977 1.00 0.00 C ATOM 197 O ARG A 12 2.381 2.178 -3.079 1.00 0.00 O ATOM 198 CB ARG A 12 1.897 -0.537 -2.843 1.00 0.00 C ATOM 199 CG ARG A 12 2.892 -1.686 -2.852 1.00 0.00 C ATOM 200 CD ARG A 12 2.984 -2.335 -4.225 1.00 0.00 C ATOM 201 NE ARG A 12 2.339 -3.646 -4.255 1.00 0.00 N ATOM 202 CZ ARG A 12 2.902 -4.759 -3.790 1.00 0.00 C ATOM 203 NH1 ARG A 12 4.117 -4.726 -3.258 1.00 0.00 N ATOM 204 NH2 ARG A 12 2.247 -5.911 -3.858 1.00 0.00 N ATOM 0 H ARG A 12 -0.015 -0.131 -1.149 1.00 0.00 H new ATOM 0 HA ARG A 12 2.916 0.125 -1.069 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.888 -0.940 -2.927 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.065 0.085 -3.722 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.875 -1.320 -2.555 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.594 -2.432 -2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.518 -1.685 -4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.032 -2.440 -4.507 1.00 0.00 H new ATOM 0 HE ARG A 12 1.403 -3.712 -4.655 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.626 -3.844 -3.203 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.542 -5.583 -2.904 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.313 -5.943 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.678 -6.764 -3.502 1.00 0.00 H new ATOM 218 N MET A 13 1.513 2.658 -1.061 1.00 0.00 N ATOM 219 CA MET A 13 1.455 4.093 -1.306 1.00 0.00 C ATOM 220 C MET A 13 2.594 4.814 -0.592 1.00 0.00 C ATOM 221 O MET A 13 2.452 5.963 -0.177 1.00 0.00 O ATOM 222 CB MET A 13 0.110 4.657 -0.845 1.00 0.00 C ATOM 223 CG MET A 13 -0.209 6.025 -1.428 1.00 0.00 C ATOM 224 SD MET A 13 -1.564 6.848 -0.570 1.00 0.00 S ATOM 225 CE MET A 13 -1.221 8.562 -0.961 1.00 0.00 C ATOM 0 H MET A 13 1.173 2.373 -0.142 1.00 0.00 H new ATOM 0 HA MET A 13 1.561 4.257 -2.378 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.681 3.960 -1.122 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.108 4.726 0.243 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.681 6.653 -1.379 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.465 5.916 -2.482 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.976 9.199 -0.499 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.236 8.832 -0.580 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.242 8.700 -2.042 1.00 0.00 H new ATOM 235 N SER A 14 3.726 4.130 -0.454 1.00 0.00 N ATOM 236 CA SER A 14 4.890 4.705 0.210 1.00 0.00 C ATOM 237 C SER A 14 6.181 4.254 -0.468 1.00 0.00 C ATOM 238 O SER A 14 6.162 3.767 -1.598 1.00 0.00 O ATOM 239 CB SER A 14 4.901 4.309 1.690 1.00 0.00 C ATOM 240 OG SER A 14 4.913 5.456 2.523 1.00 0.00 O ATOM 0 H SER A 14 3.861 3.178 -0.793 1.00 0.00 H new ATOM 0 HA SER A 14 4.827 5.791 0.134 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.024 3.702 1.914 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.776 3.694 1.899 1.00 0.00 H new ATOM 0 HG SER A 14 4.918 5.178 3.463 1.00 0.00 H new ATOM 246 N ALA A 15 7.303 4.423 0.228 1.00 0.00 N ATOM 247 CA ALA A 15 8.603 4.038 -0.313 1.00 0.00 C ATOM 248 C ALA A 15 8.914 4.804 -1.590 1.00 0.00 C ATOM 249 O ALA A 15 9.739 4.384 -2.400 1.00 0.00 O ATOM 250 CB ALA A 15 8.640 2.547 -0.575 1.00 0.00 C ATOM 0 H ALA A 15 7.338 4.823 1.166 1.00 0.00 H new ATOM 0 HA ALA A 15 9.365 4.288 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.615 2.273 -0.978 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.469 2.009 0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.863 2.284 -1.293 1.00 0.00 H new ATOM 256 N TYR A 16 8.240 5.927 -1.753 1.00 0.00 N ATOM 257 CA TYR A 16 8.415 6.778 -2.921 1.00 0.00 C ATOM 258 C TYR A 16 7.492 7.992 -2.833 1.00 0.00 C ATOM 259 O TYR A 16 7.024 8.344 -1.752 1.00 0.00 O ATOM 260 CB TYR A 16 8.126 5.983 -4.198 1.00 0.00 C ATOM 261 CG TYR A 16 9.145 6.200 -5.294 1.00 0.00 C ATOM 262 CD1 TYR A 16 10.448 5.736 -5.160 1.00 0.00 C ATOM 263 CD2 TYR A 16 8.804 6.867 -6.465 1.00 0.00 C ATOM 264 CE1 TYR A 16 11.381 5.932 -6.159 1.00 0.00 C ATOM 265 CE2 TYR A 16 9.731 7.066 -7.469 1.00 0.00 C ATOM 266 CZ TYR A 16 11.019 6.597 -7.312 1.00 0.00 C ATOM 267 OH TYR A 16 11.945 6.792 -8.310 1.00 0.00 O ATOM 0 H TYR A 16 7.556 6.277 -1.082 1.00 0.00 H new ATOM 0 HA TYR A 16 9.447 7.127 -2.951 1.00 0.00 H new ATOM 0 HB2 TYR A 16 8.089 4.921 -3.954 1.00 0.00 H new ATOM 0 HB3 TYR A 16 7.140 6.259 -4.571 1.00 0.00 H new ATOM 0 HD1 TYR A 16 10.736 5.213 -4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.797 7.236 -6.592 1.00 0.00 H new ATOM 0 HE1 TYR A 16 12.390 5.566 -6.038 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.449 7.586 -8.373 1.00 0.00 H new ATOM 0 HH TYR A 16 11.528 7.276 -9.053 1.00 0.00 H new ATOM 277 N ALA A 17 7.228 8.625 -3.972 1.00 0.00 N ATOM 278 CA ALA A 17 6.356 9.793 -4.007 1.00 0.00 C ATOM 279 C ALA A 17 6.918 10.927 -3.156 1.00 0.00 C ATOM 280 O ALA A 17 6.299 11.352 -2.180 1.00 0.00 O ATOM 281 CB ALA A 17 4.958 9.415 -3.535 1.00 0.00 C ATOM 0 H ALA A 17 7.604 8.350 -4.879 1.00 0.00 H new ATOM 0 HA ALA A 17 6.300 10.146 -5.037 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.314 10.294 -3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.550 8.644 -4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.009 9.037 -2.514 1.00 0.00 H new ATOM 287 N ALA A 18 8.097 11.413 -3.531 1.00 0.00 N ATOM 288 CA ALA A 18 8.741 12.499 -2.801 1.00 0.00 C ATOM 289 C ALA A 18 9.771 13.210 -3.672 1.00 0.00 C ATOM 290 O ALA A 18 10.138 12.723 -4.740 1.00 0.00 O ATOM 291 CB ALA A 18 9.395 11.967 -1.534 1.00 0.00 C ATOM 0 H ALA A 18 8.625 11.073 -4.335 1.00 0.00 H new ATOM 0 HA ALA A 18 7.975 13.224 -2.525 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.872 12.788 -0.999 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.637 11.510 -0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.145 11.221 -1.797 1.00 0.00 H new ATOM 297 N ARG A 19 10.231 14.367 -3.207 1.00 0.00 N ATOM 298 CA ARG A 19 11.219 15.147 -3.943 1.00 0.00 C ATOM 299 C ARG A 19 12.609 14.531 -3.809 1.00 0.00 C ATOM 300 O ARG A 19 13.336 14.396 -4.793 1.00 0.00 O ATOM 301 CB ARG A 19 11.235 16.593 -3.439 1.00 0.00 C ATOM 302 CG ARG A 19 10.871 17.613 -4.507 1.00 0.00 C ATOM 303 CD ARG A 19 10.922 19.031 -3.962 1.00 0.00 C ATOM 304 NE ARG A 19 12.170 19.706 -4.310 1.00 0.00 N ATOM 305 CZ ARG A 19 12.642 20.772 -3.667 1.00 0.00 C ATOM 306 NH1 ARG A 19 11.972 21.288 -2.642 1.00 0.00 N ATOM 307 NH2 ARG A 19 13.786 21.324 -4.047 1.00 0.00 N ATOM 0 H ARG A 19 9.936 14.785 -2.325 1.00 0.00 H new ATOM 0 HA ARG A 19 10.940 15.140 -4.997 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.538 16.687 -2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 19 12.227 16.823 -3.052 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.557 17.521 -5.349 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.871 17.403 -4.886 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.080 19.601 -4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.813 19.007 -2.878 1.00 0.00 H new ATOM 0 HE ARG A 19 12.712 19.339 -5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.092 20.867 -2.344 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.338 22.105 -2.153 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.305 20.932 -4.833 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.147 22.141 -3.554 1.00 0.00 H new ATOM 321 N ARG A 20 12.969 14.158 -2.586 1.00 0.00 N ATOM 322 CA ARG A 20 14.271 13.556 -2.323 1.00 0.00 C ATOM 323 C ARG A 20 14.155 12.041 -2.192 1.00 0.00 C ATOM 324 O ARG A 20 14.929 11.409 -1.474 1.00 0.00 O ATOM 325 CB ARG A 20 14.880 14.145 -1.049 1.00 0.00 C ATOM 326 CG ARG A 20 16.391 13.988 -0.970 1.00 0.00 C ATOM 327 CD ARG A 20 17.067 15.286 -0.555 1.00 0.00 C ATOM 328 NE ARG A 20 17.277 16.179 -1.691 1.00 0.00 N ATOM 329 CZ ARG A 20 17.509 17.485 -1.575 1.00 0.00 C ATOM 330 NH1 ARG A 20 17.562 18.053 -0.376 1.00 0.00 N ATOM 331 NH2 ARG A 20 17.689 18.225 -2.660 1.00 0.00 N ATOM 0 H ARG A 20 12.378 14.262 -1.761 1.00 0.00 H new ATOM 0 HA ARG A 20 14.924 13.780 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 20 14.629 15.204 -0.992 1.00 0.00 H new ATOM 0 HB3 ARG A 20 14.427 13.663 -0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 20 16.639 13.203 -0.256 1.00 0.00 H new ATOM 0 HG3 ARG A 20 16.776 13.670 -1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 20 16.456 15.790 0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 20 18.026 15.062 -0.087 1.00 0.00 H new ATOM 0 HE ARG A 20 17.244 15.779 -2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 20 17.425 17.488 0.462 1.00 0.00 H new ATOM 0 HH12 ARG A 20 17.740 19.054 -0.293 1.00 0.00 H new ATOM 0 HH21 ARG A 20 17.650 17.794 -3.584 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.867 19.225 -2.571 1.00 0.00 H new ATOM 345 N LEU A 21 13.183 11.463 -2.891 1.00 0.00 N ATOM 346 CA LEU A 21 12.966 10.021 -2.852 1.00 0.00 C ATOM 347 C LEU A 21 12.677 9.551 -1.430 1.00 0.00 C ATOM 348 O LEU A 21 12.967 10.255 -0.462 1.00 0.00 O ATOM 349 CB LEU A 21 14.187 9.286 -3.408 1.00 0.00 C ATOM 350 CG LEU A 21 13.871 8.041 -4.241 1.00 0.00 C ATOM 351 CD1 LEU A 21 14.800 7.950 -5.442 1.00 0.00 C ATOM 352 CD2 LEU A 21 13.977 6.787 -3.385 1.00 0.00 C ATOM 0 H LEU A 21 12.533 11.971 -3.491 1.00 0.00 H new ATOM 0 HA LEU A 21 12.099 9.792 -3.472 1.00 0.00 H new ATOM 0 HB2 LEU A 21 14.761 9.980 -4.023 1.00 0.00 H new ATOM 0 HB3 LEU A 21 14.827 8.994 -2.575 1.00 0.00 H new ATOM 0 HG LEU A 21 12.847 8.122 -4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.559 7.059 -6.021 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.674 8.834 -6.067 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.833 7.892 -5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.749 5.911 -3.993 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.989 6.701 -2.989 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.269 6.849 -2.559 1.00 0.00 H new ATOM 364 N ALA A 22 12.104 8.357 -1.311 1.00 0.00 N ATOM 365 CA ALA A 22 11.777 7.792 -0.008 1.00 0.00 C ATOM 366 C ALA A 22 10.771 8.667 0.732 1.00 0.00 C ATOM 367 O ALA A 22 10.387 9.733 0.250 1.00 0.00 O ATOM 368 CB ALA A 22 13.038 7.617 0.824 1.00 0.00 C ATOM 0 H ALA A 22 11.857 7.763 -2.102 1.00 0.00 H new ATOM 0 HA ALA A 22 11.322 6.814 -0.168 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.778 7.194 1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.724 6.946 0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.517 8.586 0.967 1.00 0.00 H new ATOM 374 N ASN A 23 10.349 8.211 1.906 1.00 0.00 N ATOM 375 CA ASN A 23 9.387 8.953 2.713 1.00 0.00 C ATOM 376 C ASN A 23 9.464 8.531 4.177 1.00 0.00 C ATOM 377 O ASN A 23 9.020 7.408 4.493 1.00 0.00 O ATOM 378 CB ASN A 23 7.969 8.734 2.182 1.00 0.00 C ATOM 379 CG ASN A 23 7.006 9.809 2.647 1.00 0.00 C ATOM 380 OD1 ASN A 23 7.412 10.814 3.228 1.00 0.00 O ATOM 381 ND2 ASN A 23 5.720 9.601 2.390 1.00 0.00 N ATOM 382 OXT ASN A 23 9.971 9.328 4.995 1.00 0.00 O ATOM 0 H ASN A 23 10.658 7.331 2.320 1.00 0.00 H new ATOM 0 HA ASN A 23 9.634 10.012 2.645 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.991 8.716 1.092 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.607 7.759 2.510 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.025 10.290 2.677 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.428 8.753 1.905 1.00 0.00 H new TER 389 ASN A 23