USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.322 USER MOD Single : A 5 GLN : amide:sc= -0.0337 X(o=-0.034,f=-0.11) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 63:sc= 0.214 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0483 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.566 -7.816 -3.344 1.00 0.00 N ATOM 2 CA GLU A 1 -6.371 -6.727 -3.958 1.00 0.00 C ATOM 3 C GLU A 1 -7.626 -6.440 -3.140 1.00 0.00 C ATOM 4 O GLU A 1 -8.743 -6.483 -3.659 1.00 0.00 O ATOM 5 CB GLU A 1 -6.748 -7.145 -5.381 1.00 0.00 C ATOM 6 CG GLU A 1 -7.456 -6.054 -6.168 1.00 0.00 C ATOM 7 CD GLU A 1 -7.419 -6.296 -7.664 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.326 -6.596 -8.189 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.481 -6.184 -8.310 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.719 -7.989 -3.922 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.279 -7.537 -2.384 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.136 -8.684 -3.296 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.780 -5.811 -3.980 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.845 -7.439 -5.916 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.391 -8.024 -5.334 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.493 -5.990 -5.840 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.992 -5.093 -5.948 1.00 0.00 H new ATOM 18 N THR A 2 -7.436 -6.146 -1.858 1.00 0.00 N ATOM 19 CA THR A 2 -8.553 -5.851 -0.967 1.00 0.00 C ATOM 20 C THR A 2 -8.372 -4.489 -0.305 1.00 0.00 C ATOM 21 O THR A 2 -7.275 -3.932 -0.300 1.00 0.00 O ATOM 22 CB THR A 2 -8.681 -6.933 0.107 1.00 0.00 C ATOM 23 OG1 THR A 2 -7.735 -6.726 1.142 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.478 -8.334 -0.423 1.00 0.00 C ATOM 0 H THR A 2 -6.519 -6.106 -1.413 1.00 0.00 H new ATOM 0 HA THR A 2 -9.464 -5.832 -1.565 1.00 0.00 H new ATOM 0 HB THR A 2 -9.702 -6.848 0.479 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.833 -7.427 1.820 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.583 -9.050 0.392 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.224 -8.545 -1.189 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.481 -8.419 -0.855 1.00 0.00 H new ATOM 32 N PRO A 3 -9.452 -3.933 0.270 1.00 0.00 N ATOM 33 CA PRO A 3 -9.404 -2.631 0.942 1.00 0.00 C ATOM 34 C PRO A 3 -8.301 -2.571 1.992 1.00 0.00 C ATOM 35 O PRO A 3 -7.750 -1.506 2.270 1.00 0.00 O ATOM 36 CB PRO A 3 -10.780 -2.517 1.602 1.00 0.00 C ATOM 37 CG PRO A 3 -11.666 -3.393 0.788 1.00 0.00 C ATOM 38 CD PRO A 3 -10.801 -4.529 0.316 1.00 0.00 C ATOM 0 HA PRO A 3 -9.186 -1.819 0.248 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.748 -2.843 2.642 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.135 -1.486 1.602 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.504 -3.760 1.381 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.088 -2.846 -0.056 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.843 -5.377 0.999 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.114 -4.893 -0.663 1.00 0.00 H new ATOM 46 N ALA A 4 -7.984 -3.724 2.575 1.00 0.00 N ATOM 47 CA ALA A 4 -6.953 -3.808 3.593 1.00 0.00 C ATOM 48 C ALA A 4 -5.561 -3.698 2.978 1.00 0.00 C ATOM 49 O ALA A 4 -4.753 -2.866 3.389 1.00 0.00 O ATOM 50 CB ALA A 4 -7.086 -5.104 4.376 1.00 0.00 C ATOM 0 H ALA A 4 -8.431 -4.614 2.355 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.086 -2.970 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.306 -5.152 5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.063 -5.140 4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.984 -5.951 3.698 1.00 0.00 H new ATOM 56 N GLN A 5 -5.289 -4.546 1.990 1.00 0.00 N ATOM 57 CA GLN A 5 -3.996 -4.547 1.317 1.00 0.00 C ATOM 58 C GLN A 5 -3.728 -3.203 0.649 1.00 0.00 C ATOM 59 O GLN A 5 -2.589 -2.738 0.603 1.00 0.00 O ATOM 60 CB GLN A 5 -3.942 -5.667 0.276 1.00 0.00 C ATOM 61 CG GLN A 5 -4.321 -7.031 0.830 1.00 0.00 C ATOM 62 CD GLN A 5 -3.471 -7.433 2.020 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.252 -7.263 2.014 1.00 0.00 O ATOM 64 NE2 GLN A 5 -4.113 -7.971 3.050 1.00 0.00 N ATOM 0 H GLN A 5 -5.948 -5.241 1.638 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.224 -4.719 2.067 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.612 -5.419 -0.547 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.935 -5.719 -0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.370 -7.021 1.124 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.218 -7.780 0.045 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.125 -8.094 3.013 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.594 -8.262 3.879 1.00 0.00 H new ATOM 73 N ARG A 6 -4.784 -2.582 0.133 1.00 0.00 N ATOM 74 CA ARG A 6 -4.664 -1.293 -0.531 1.00 0.00 C ATOM 75 C ARG A 6 -4.086 -0.251 0.419 1.00 0.00 C ATOM 76 O ARG A 6 -3.192 0.512 0.054 1.00 0.00 O ATOM 77 CB ARG A 6 -6.029 -0.831 -1.045 1.00 0.00 C ATOM 78 CG ARG A 6 -5.968 -0.126 -2.389 1.00 0.00 C ATOM 79 CD ARG A 6 -5.405 1.280 -2.257 1.00 0.00 C ATOM 80 NE ARG A 6 -4.608 1.662 -3.421 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.131 2.070 -4.575 1.00 0.00 C ATOM 82 NH1 ARG A 6 -6.447 2.151 -4.724 1.00 0.00 N ATOM 83 NH2 ARG A 6 -4.335 2.398 -5.584 1.00 0.00 N ATOM 0 H ARG A 6 -5.734 -2.953 0.163 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.987 -1.407 -1.377 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.688 -1.695 -1.128 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.475 -0.159 -0.312 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.349 -0.703 -3.076 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.967 -0.080 -2.822 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.224 1.988 -2.130 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.789 1.341 -1.360 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.592 1.613 -3.345 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.064 1.900 -3.952 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.842 2.464 -5.611 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.323 2.337 -5.475 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.735 2.711 -6.469 1.00 0.00 H new ATOM 97 N GLN A 7 -4.605 -0.229 1.640 1.00 0.00 N ATOM 98 CA GLN A 7 -4.145 0.714 2.653 1.00 0.00 C ATOM 99 C GLN A 7 -2.896 0.193 3.359 1.00 0.00 C ATOM 100 O GLN A 7 -2.112 0.969 3.906 1.00 0.00 O ATOM 101 CB GLN A 7 -5.251 0.974 3.677 1.00 0.00 C ATOM 102 CG GLN A 7 -6.488 1.630 3.084 1.00 0.00 C ATOM 103 CD GLN A 7 -6.511 3.130 3.298 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.473 3.608 4.432 1.00 0.00 O ATOM 105 NE2 GLN A 7 -6.576 3.883 2.206 1.00 0.00 N ATOM 0 H GLN A 7 -5.347 -0.855 1.954 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.893 1.649 2.153 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.537 0.029 4.138 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.858 1.610 4.470 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.530 1.418 2.016 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.379 1.189 3.532 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.606 3.445 1.285 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.596 4.900 2.288 1.00 0.00 H new ATOM 114 N ALA A 8 -2.716 -1.125 3.343 1.00 0.00 N ATOM 115 CA ALA A 8 -1.566 -1.751 3.981 1.00 0.00 C ATOM 116 C ALA A 8 -0.256 -1.181 3.446 1.00 0.00 C ATOM 117 O ALA A 8 0.779 -1.255 4.107 1.00 0.00 O ATOM 118 CB ALA A 8 -1.608 -3.257 3.780 1.00 0.00 C ATOM 0 H ALA A 8 -3.355 -1.780 2.893 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.614 -1.534 5.048 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.743 -3.713 4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.521 -3.657 4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.590 -3.482 2.714 1.00 0.00 H new ATOM 124 N ARG A 9 -0.307 -0.611 2.246 1.00 0.00 N ATOM 125 CA ARG A 9 0.871 -0.031 1.628 1.00 0.00 C ATOM 126 C ARG A 9 0.508 1.209 0.816 1.00 0.00 C ATOM 127 O ARG A 9 1.164 2.246 0.924 1.00 0.00 O ATOM 128 CB ARG A 9 1.567 -1.058 0.734 1.00 0.00 C ATOM 129 CG ARG A 9 0.669 -1.633 -0.349 1.00 0.00 C ATOM 130 CD ARG A 9 1.392 -2.685 -1.177 1.00 0.00 C ATOM 131 NE ARG A 9 0.779 -4.004 -1.040 1.00 0.00 N ATOM 132 CZ ARG A 9 1.102 -5.053 -1.794 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.029 -4.941 -2.737 1.00 0.00 N ATOM 134 NH2 ARG A 9 0.496 -6.217 -1.603 1.00 0.00 N ATOM 0 H ARG A 9 -1.156 -0.540 1.684 1.00 0.00 H new ATOM 0 HA ARG A 9 1.555 0.267 2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.433 -0.591 0.265 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.941 -1.873 1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.216 -2.075 0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.324 -0.830 -1.001 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.385 -2.389 -2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.436 -2.736 -0.867 1.00 0.00 H new ATOM 0 HE ARG A 9 0.062 -4.129 -0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.498 -4.048 -2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.272 -5.748 -3.311 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.217 -6.308 -0.879 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.743 -7.021 -2.180 1.00 0.00 H new ATOM 148 N LEU A 10 -0.539 1.098 0.006 1.00 0.00 N ATOM 149 CA LEU A 10 -0.989 2.210 -0.820 1.00 0.00 C ATOM 150 C LEU A 10 0.136 2.705 -1.724 1.00 0.00 C ATOM 151 O LEU A 10 0.281 3.906 -1.953 1.00 0.00 O ATOM 152 CB LEU A 10 -1.494 3.351 0.062 1.00 0.00 C ATOM 153 CG LEU A 10 -2.314 4.418 -0.664 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.454 3.779 -1.441 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.850 5.440 0.327 1.00 0.00 C ATOM 0 H LEU A 10 -1.092 0.247 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.806 1.859 -1.450 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.103 2.929 0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.637 3.832 0.533 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.663 4.931 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.026 4.554 -1.951 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.049 3.084 -2.176 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.106 3.240 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.431 6.193 -0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.486 4.940 1.057 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.017 5.921 0.840 1.00 0.00 H new ATOM 167 N LEU A 11 0.929 1.768 -2.232 1.00 0.00 N ATOM 168 CA LEU A 11 2.045 2.102 -3.110 1.00 0.00 C ATOM 169 C LEU A 11 3.060 2.984 -2.390 1.00 0.00 C ATOM 170 O LEU A 11 3.570 3.952 -2.955 1.00 0.00 O ATOM 171 CB LEU A 11 1.538 2.810 -4.370 1.00 0.00 C ATOM 172 CG LEU A 11 1.071 1.880 -5.491 1.00 0.00 C ATOM 173 CD1 LEU A 11 2.243 1.089 -6.054 1.00 0.00 C ATOM 174 CD2 LEU A 11 -0.022 0.946 -4.994 1.00 0.00 C ATOM 0 H LEU A 11 0.820 0.770 -2.051 1.00 0.00 H new ATOM 0 HA LEU A 11 2.538 1.173 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.711 3.464 -4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.334 3.448 -4.755 1.00 0.00 H new ATOM 0 HG LEU A 11 0.656 2.491 -6.293 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.890 0.433 -6.850 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.988 1.777 -6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.691 0.489 -5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.340 0.293 -5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.362 0.342 -4.172 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.872 1.533 -4.647 1.00 0.00 H new ATOM 185 N ARG A 12 3.353 2.640 -1.140 1.00 0.00 N ATOM 186 CA ARG A 12 4.309 3.399 -0.341 1.00 0.00 C ATOM 187 C ARG A 12 3.852 4.840 -0.171 1.00 0.00 C ATOM 188 O ARG A 12 4.658 5.770 -0.174 1.00 0.00 O ATOM 189 CB ARG A 12 5.683 3.369 -0.995 1.00 0.00 C ATOM 190 CG ARG A 12 6.541 2.191 -0.563 1.00 0.00 C ATOM 191 CD ARG A 12 7.375 1.652 -1.714 1.00 0.00 C ATOM 192 NE ARG A 12 8.769 1.446 -1.331 1.00 0.00 N ATOM 193 CZ ARG A 12 9.736 1.134 -2.190 1.00 0.00 C ATOM 194 NH1 ARG A 12 9.465 0.991 -3.482 1.00 0.00 N ATOM 195 NH2 ARG A 12 10.979 0.966 -1.758 1.00 0.00 N ATOM 0 H ARG A 12 2.942 1.840 -0.658 1.00 0.00 H new ATOM 0 HA ARG A 12 4.369 2.936 0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.560 3.339 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.208 4.295 -0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.198 2.498 0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.902 1.398 -0.174 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.951 0.709 -2.058 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.328 2.347 -2.552 1.00 0.00 H new ATOM 0 HE ARG A 12 9.016 1.547 -0.347 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.512 1.120 -3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.210 0.752 -4.136 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.194 1.076 -0.767 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.720 0.727 -2.417 1.00 0.00 H new ATOM 209 N MET A 13 2.551 5.004 -0.019 1.00 0.00 N ATOM 210 CA MET A 13 1.946 6.319 0.159 1.00 0.00 C ATOM 211 C MET A 13 2.515 7.333 -0.832 1.00 0.00 C ATOM 212 O MET A 13 2.925 8.429 -0.450 1.00 0.00 O ATOM 213 CB MET A 13 2.168 6.798 1.593 1.00 0.00 C ATOM 214 CG MET A 13 1.364 8.036 1.957 1.00 0.00 C ATOM 215 SD MET A 13 -0.400 7.845 1.640 1.00 0.00 S ATOM 216 CE MET A 13 -0.935 9.554 1.660 1.00 0.00 C ATOM 0 H MET A 13 1.882 4.234 -0.015 1.00 0.00 H new ATOM 0 HA MET A 13 0.877 6.232 -0.033 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.908 5.992 2.280 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.228 7.009 1.736 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.516 8.264 3.012 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.740 8.887 1.389 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.009 9.601 1.478 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.712 9.994 2.632 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.410 10.109 0.882 1.00 0.00 H new ATOM 226 N SER A 14 2.534 6.957 -2.107 1.00 0.00 N ATOM 227 CA SER A 14 3.050 7.832 -3.153 1.00 0.00 C ATOM 228 C SER A 14 2.074 7.910 -4.324 1.00 0.00 C ATOM 229 O SER A 14 2.465 7.782 -5.483 1.00 0.00 O ATOM 230 CB SER A 14 4.412 7.333 -3.640 1.00 0.00 C ATOM 231 OG SER A 14 5.408 7.522 -2.648 1.00 0.00 O ATOM 0 H SER A 14 2.198 6.053 -2.440 1.00 0.00 H new ATOM 0 HA SER A 14 3.168 8.831 -2.733 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.345 6.276 -3.896 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.694 7.864 -4.549 1.00 0.00 H new ATOM 0 HG SER A 14 5.183 6.994 -1.854 1.00 0.00 H new ATOM 237 N ALA A 15 0.800 8.120 -4.009 1.00 0.00 N ATOM 238 CA ALA A 15 -0.235 8.215 -5.031 1.00 0.00 C ATOM 239 C ALA A 15 -1.052 9.490 -4.867 1.00 0.00 C ATOM 240 O ALA A 15 -0.910 10.437 -5.640 1.00 0.00 O ATOM 241 CB ALA A 15 -1.141 6.993 -4.979 1.00 0.00 C ATOM 0 H ALA A 15 0.460 8.228 -3.053 1.00 0.00 H new ATOM 0 HA ALA A 15 0.252 8.251 -6.005 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.909 7.077 -5.747 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.550 6.094 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.613 6.932 -3.999 1.00 0.00 H new ATOM 247 N TYR A 16 -1.909 9.505 -3.853 1.00 0.00 N ATOM 248 CA TYR A 16 -2.754 10.663 -3.582 1.00 0.00 C ATOM 249 C TYR A 16 -2.028 11.669 -2.694 1.00 0.00 C ATOM 250 O TYR A 16 -0.933 11.402 -2.202 1.00 0.00 O ATOM 251 CB TYR A 16 -4.058 10.223 -2.915 1.00 0.00 C ATOM 252 CG TYR A 16 -5.223 11.145 -3.196 1.00 0.00 C ATOM 253 CD1 TYR A 16 -5.590 11.453 -4.499 1.00 0.00 C ATOM 254 CD2 TYR A 16 -5.955 11.708 -2.158 1.00 0.00 C ATOM 255 CE1 TYR A 16 -6.654 12.295 -4.761 1.00 0.00 C ATOM 256 CE2 TYR A 16 -7.021 12.550 -2.412 1.00 0.00 C ATOM 257 CZ TYR A 16 -7.366 12.842 -3.714 1.00 0.00 C ATOM 258 OH TYR A 16 -8.426 13.680 -3.971 1.00 0.00 O ATOM 0 H TYR A 16 -2.038 8.728 -3.204 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.985 11.145 -4.532 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.310 9.219 -3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.903 10.164 -1.838 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.035 11.027 -5.322 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.687 11.484 -1.136 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.927 12.524 -5.781 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.581 12.977 -1.594 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.820 13.978 -3.125 1.00 0.00 H new ATOM 268 N ALA A 17 -2.648 12.828 -2.495 1.00 0.00 N ATOM 269 CA ALA A 17 -2.062 13.876 -1.667 1.00 0.00 C ATOM 270 C ALA A 17 -3.012 14.286 -0.547 1.00 0.00 C ATOM 271 O ALA A 17 -4.149 13.820 -0.483 1.00 0.00 O ATOM 272 CB ALA A 17 -1.698 15.080 -2.521 1.00 0.00 C ATOM 0 H ALA A 17 -3.556 13.065 -2.896 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.155 13.481 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.262 15.855 -1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.976 14.782 -3.281 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.595 15.468 -3.004 1.00 0.00 H new ATOM 278 N ALA A 18 -2.537 15.160 0.334 1.00 0.00 N ATOM 279 CA ALA A 18 -3.343 15.634 1.452 1.00 0.00 C ATOM 280 C ALA A 18 -2.638 16.760 2.199 1.00 0.00 C ATOM 281 O ALA A 18 -1.611 17.269 1.749 1.00 0.00 O ATOM 282 CB ALA A 18 -3.657 14.485 2.398 1.00 0.00 C ATOM 0 H ALA A 18 -1.597 15.554 0.295 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.278 16.029 1.054 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.259 14.852 3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.210 13.713 1.862 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.727 14.065 2.782 1.00 0.00 H new ATOM 288 N LYS A 19 -3.196 17.146 3.341 1.00 0.00 N ATOM 289 CA LYS A 19 -2.619 18.214 4.151 1.00 0.00 C ATOM 290 C LYS A 19 -2.543 17.802 5.617 1.00 0.00 C ATOM 291 O LYS A 19 -3.282 18.315 6.458 1.00 0.00 O ATOM 292 CB LYS A 19 -3.447 19.494 4.009 1.00 0.00 C ATOM 293 CG LYS A 19 -4.903 19.324 4.410 1.00 0.00 C ATOM 294 CD LYS A 19 -5.806 19.194 3.194 1.00 0.00 C ATOM 295 CE LYS A 19 -7.259 19.004 3.598 1.00 0.00 C ATOM 296 NZ LYS A 19 -7.968 18.058 2.693 1.00 0.00 N ATOM 0 H LYS A 19 -4.047 16.736 3.727 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.607 18.404 3.793 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.999 20.276 4.622 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.401 19.834 2.974 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.007 18.439 5.038 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.218 20.179 5.009 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.713 20.085 2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.482 18.348 2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.305 18.631 4.621 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.768 19.968 3.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.956 17.956 3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.946 18.426 1.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.498 17.131 2.723 1.00 0.00 H new ATOM 310 N ARG A 20 -1.642 16.873 5.919 1.00 0.00 N ATOM 311 CA ARG A 20 -1.467 16.390 7.285 1.00 0.00 C ATOM 312 C ARG A 20 -0.055 15.858 7.497 1.00 0.00 C ATOM 313 O ARG A 20 0.433 15.035 6.721 1.00 0.00 O ATOM 314 CB ARG A 20 -2.489 15.296 7.595 1.00 0.00 C ATOM 315 CG ARG A 20 -2.442 14.126 6.624 1.00 0.00 C ATOM 316 CD ARG A 20 -3.779 13.915 5.925 1.00 0.00 C ATOM 317 NE ARG A 20 -4.316 12.579 6.167 1.00 0.00 N ATOM 318 CZ ARG A 20 -3.898 11.486 5.533 1.00 0.00 C ATOM 319 NH1 ARG A 20 -2.941 11.566 4.617 1.00 0.00 N ATOM 320 NH2 ARG A 20 -4.440 10.308 5.814 1.00 0.00 N ATOM 0 H ARG A 20 -1.021 16.439 5.236 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.625 17.228 7.964 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.317 14.926 8.606 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.489 15.730 7.580 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.667 14.303 5.879 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.166 13.219 7.161 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.493 14.662 6.274 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.656 14.068 4.853 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.055 12.477 6.863 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.521 12.469 4.395 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.625 10.725 4.135 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.177 10.240 6.516 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.120 9.470 5.328 1.00 0.00 H new ATOM 334 N GLN A 21 0.598 16.331 8.554 1.00 0.00 N ATOM 335 CA GLN A 21 1.956 15.901 8.869 1.00 0.00 C ATOM 336 C GLN A 21 1.946 14.557 9.592 1.00 0.00 C ATOM 337 O GLN A 21 0.977 14.213 10.268 1.00 0.00 O ATOM 338 CB GLN A 21 2.658 16.952 9.730 1.00 0.00 C ATOM 339 CG GLN A 21 4.133 17.118 9.403 1.00 0.00 C ATOM 340 CD GLN A 21 4.801 18.186 10.247 1.00 0.00 C ATOM 341 OE1 GLN A 21 4.782 18.125 11.476 1.00 0.00 O ATOM 342 NE2 GLN A 21 5.395 19.175 9.588 1.00 0.00 N ATOM 0 H GLN A 21 0.209 17.012 9.206 1.00 0.00 H new ATOM 0 HA GLN A 21 2.502 15.785 7.933 1.00 0.00 H new ATOM 0 HB2 GLN A 21 2.155 17.911 9.601 1.00 0.00 H new ATOM 0 HB3 GLN A 21 2.556 16.677 10.780 1.00 0.00 H new ATOM 0 HG2 GLN A 21 4.644 16.167 9.555 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.241 17.373 8.349 1.00 0.00 H new ATOM 0 HE21 GLN A 21 5.386 19.186 8.568 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.860 19.924 10.102 1.00 0.00 H new ATOM 351 N ALA A 22 3.029 13.804 9.442 1.00 0.00 N ATOM 352 CA ALA A 22 3.145 12.498 10.081 1.00 0.00 C ATOM 353 C ALA A 22 2.042 11.557 9.608 1.00 0.00 C ATOM 354 O ALA A 22 0.939 11.552 10.154 1.00 0.00 O ATOM 355 CB ALA A 22 3.102 12.646 11.594 1.00 0.00 C ATOM 0 H ALA A 22 3.839 14.075 8.884 1.00 0.00 H new ATOM 0 HA ALA A 22 4.104 12.065 9.796 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.190 11.664 12.058 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.928 13.277 11.921 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.157 13.103 11.888 1.00 0.00 H new ATOM 361 N SER A 23 2.348 10.761 8.589 1.00 0.00 N ATOM 362 CA SER A 23 1.382 9.814 8.042 1.00 0.00 C ATOM 363 C SER A 23 0.147 10.539 7.519 1.00 0.00 C ATOM 364 O SER A 23 -0.800 10.739 8.309 1.00 0.00 O ATOM 365 CB SER A 23 0.976 8.795 9.108 1.00 0.00 C ATOM 366 OG SER A 23 2.022 8.589 10.042 1.00 0.00 O ATOM 367 OXT SER A 23 0.135 10.902 6.324 1.00 0.00 O ATOM 0 H SER A 23 3.256 10.752 8.125 1.00 0.00 H new ATOM 0 HA SER A 23 1.854 9.291 7.210 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.084 9.144 9.628 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.718 7.849 8.632 1.00 0.00 H new ATOM 0 HG SER A 23 1.737 7.935 10.714 1.00 0.00 H new TER 373 SER A 23