USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 150 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 5 GLN : amide:sc= 0.808 K(o=1.7,f=-5.6!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -139:sc= 0.865 (180deg=0) USER MOD Single : A 1 ASN : amide:sc= 0.00975 K(o=0.0098,f=-2.6!) USER MOD Single : A 1 ASN N :NH3+ -172:sc= 0.0431 (180deg=0.00144) USER MOD Single : A 3 TYR OH : rot 74:sc= 0.724 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 100:sc= 1.16 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.901 4.127 -0.555 1.00 0.00 N ATOM 2 CA ASN A 1 -8.608 3.135 -1.618 1.00 0.00 C ATOM 3 C ASN A 1 -7.117 2.964 -1.897 1.00 0.00 C ATOM 4 O ASN A 1 -6.634 1.849 -1.758 1.00 0.00 O ATOM 5 CB ASN A 1 -9.437 3.396 -2.889 1.00 0.00 C ATOM 6 CG ASN A 1 -10.915 3.130 -2.611 1.00 0.00 C ATOM 7 OD1 ASN A 1 -11.269 2.700 -1.524 1.00 0.00 O ATOM 8 ND2 ASN A 1 -11.806 3.406 -3.543 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.914 4.097 -0.321 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.343 3.902 0.293 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.652 5.079 -0.891 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.929 2.168 -1.230 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -9.300 4.426 -3.218 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.089 2.754 -3.698 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -12.799 3.261 -3.359 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -11.503 3.765 -4.448 1.00 0.00 H new ATOM 17 N LEU A 2 -6.379 4.031 -2.228 1.00 0.00 N ATOM 18 CA LEU A 2 -4.923 4.002 -2.452 1.00 0.00 C ATOM 19 C LEU A 2 -4.136 3.187 -1.404 1.00 0.00 C ATOM 20 O LEU A 2 -3.391 2.274 -1.760 1.00 0.00 O ATOM 21 CB LEU A 2 -4.411 5.450 -2.619 1.00 0.00 C ATOM 22 CG LEU A 2 -4.795 6.450 -1.495 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.612 6.803 -0.599 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.351 7.748 -2.084 1.00 0.00 C ATOM 0 H LEU A 2 -6.783 4.959 -2.351 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.735 3.454 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.324 5.422 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.787 5.839 -3.566 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.554 5.948 -0.895 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.935 7.505 0.170 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.230 5.898 -0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.824 7.259 -1.199 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.612 8.431 -1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.597 8.211 -2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.240 7.528 -2.675 1.00 0.00 H new ATOM 36 N TYR A 3 -4.354 3.455 -0.111 1.00 0.00 N ATOM 37 CA TYR A 3 -3.690 2.738 0.981 1.00 0.00 C ATOM 38 C TYR A 3 -4.102 1.256 1.074 1.00 0.00 C ATOM 39 O TYR A 3 -3.291 0.409 1.442 1.00 0.00 O ATOM 40 CB TYR A 3 -3.964 3.472 2.302 1.00 0.00 C ATOM 41 CG TYR A 3 -2.824 3.339 3.290 1.00 0.00 C ATOM 42 CD1 TYR A 3 -2.746 2.217 4.138 1.00 0.00 C ATOM 43 CD2 TYR A 3 -1.820 4.326 3.332 1.00 0.00 C ATOM 44 CE1 TYR A 3 -1.657 2.076 5.018 1.00 0.00 C ATOM 45 CE2 TYR A 3 -0.725 4.185 4.205 1.00 0.00 C ATOM 46 CZ TYR A 3 -0.639 3.053 5.043 1.00 0.00 C ATOM 47 OH TYR A 3 0.433 2.881 5.861 1.00 0.00 O ATOM 0 H TYR A 3 -4.999 4.178 0.207 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.620 2.731 0.772 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.141 4.528 2.097 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.876 3.078 2.750 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.521 1.466 4.113 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.891 5.193 2.693 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.600 1.220 5.674 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.046 4.940 4.233 1.00 0.00 H new ATOM 0 HH TYR A 3 1.019 2.188 5.491 1.00 0.00 H new ATOM 57 N ILE A 4 -5.342 0.925 0.689 1.00 0.00 N ATOM 58 CA ILE A 4 -5.857 -0.449 0.613 1.00 0.00 C ATOM 59 C ILE A 4 -5.089 -1.221 -0.470 1.00 0.00 C ATOM 60 O ILE A 4 -4.621 -2.334 -0.226 1.00 0.00 O ATOM 61 CB ILE A 4 -7.386 -0.466 0.343 1.00 0.00 C ATOM 62 CG1 ILE A 4 -8.197 0.540 1.197 1.00 0.00 C ATOM 63 CG2 ILE A 4 -7.959 -1.884 0.501 1.00 0.00 C ATOM 64 CD1 ILE A 4 -8.019 0.412 2.715 1.00 0.00 C ATOM 0 H ILE A 4 -6.033 1.624 0.415 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.701 -0.939 1.574 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.496 -0.139 -0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.917 1.551 0.900 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.254 0.420 0.961 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.031 -1.867 0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.472 -2.554 -0.208 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.780 -2.238 1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.630 1.162 3.217 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.329 -0.583 3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.971 0.565 2.973 1.00 0.00 H new ATOM 76 N GLN A 5 -4.907 -0.601 -1.645 1.00 0.00 N ATOM 77 CA GLN A 5 -4.122 -1.167 -2.743 1.00 0.00 C ATOM 78 C GLN A 5 -2.629 -1.321 -2.390 1.00 0.00 C ATOM 79 O GLN A 5 -1.986 -2.240 -2.884 1.00 0.00 O ATOM 80 CB GLN A 5 -4.292 -0.313 -4.013 1.00 0.00 C ATOM 81 CG GLN A 5 -4.244 -1.171 -5.290 1.00 0.00 C ATOM 82 CD GLN A 5 -5.576 -1.860 -5.585 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.769 -3.044 -5.335 1.00 0.00 O ATOM 84 NE2 GLN A 5 -6.532 -1.146 -6.152 1.00 0.00 N ATOM 0 H GLN A 5 -5.305 0.314 -1.858 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.506 -2.171 -2.927 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.242 0.219 -3.968 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.506 0.441 -4.052 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.970 -0.541 -6.136 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.464 -1.925 -5.188 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.376 -0.160 -6.362 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.426 -1.581 -6.380 1.00 0.00 H new ATOM 93 N TRP A 6 -2.074 -0.459 -1.528 1.00 0.00 N ATOM 94 CA TRP A 6 -0.716 -0.631 -0.993 1.00 0.00 C ATOM 95 C TRP A 6 -0.631 -1.766 0.044 1.00 0.00 C ATOM 96 O TRP A 6 0.295 -2.579 -0.004 1.00 0.00 O ATOM 97 CB TRP A 6 -0.221 0.703 -0.417 1.00 0.00 C ATOM 98 CG TRP A 6 1.148 0.652 0.194 1.00 0.00 C ATOM 99 CD1 TRP A 6 2.319 0.664 -0.482 1.00 0.00 C ATOM 100 CD2 TRP A 6 1.508 0.564 1.606 1.00 0.00 C ATOM 101 NE1 TRP A 6 3.371 0.560 0.411 1.00 0.00 N ATOM 102 CE2 TRP A 6 2.928 0.515 1.710 1.00 0.00 C ATOM 103 CE3 TRP A 6 0.779 0.524 2.812 1.00 0.00 C ATOM 104 CZ2 TRP A 6 3.599 0.445 2.938 1.00 0.00 C ATOM 105 CZ3 TRP A 6 1.439 0.433 4.053 1.00 0.00 C ATOM 106 CH2 TRP A 6 2.842 0.407 4.120 1.00 0.00 C ATOM 0 H TRP A 6 -2.551 0.374 -1.183 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.062 -0.929 -1.813 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.222 1.449 -1.212 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.929 1.042 0.339 1.00 0.00 H new ATOM 0 HD1 TRP A 6 2.418 0.743 -1.555 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.353 0.522 0.138 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.300 0.564 2.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.678 0.421 2.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.860 0.383 4.963 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.337 0.358 5.079 1.00 0.00 H new ATOM 117 N LEU A 7 -1.600 -1.860 0.967 1.00 0.00 N ATOM 118 CA LEU A 7 -1.641 -2.932 1.963 1.00 0.00 C ATOM 119 C LEU A 7 -1.847 -4.319 1.342 1.00 0.00 C ATOM 120 O LEU A 7 -1.144 -5.248 1.742 1.00 0.00 O ATOM 121 CB LEU A 7 -2.710 -2.645 3.033 1.00 0.00 C ATOM 122 CG LEU A 7 -2.301 -1.579 4.069 1.00 0.00 C ATOM 123 CD1 LEU A 7 -3.475 -1.323 5.018 1.00 0.00 C ATOM 124 CD2 LEU A 7 -1.093 -2.007 4.914 1.00 0.00 C ATOM 0 H LEU A 7 -2.372 -1.197 1.041 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.661 -2.950 2.441 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.625 -2.321 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.942 -3.573 3.556 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.027 -0.682 3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.191 -0.570 5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.333 -0.968 4.448 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.737 -2.249 5.530 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.849 -1.219 5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.333 -2.923 5.454 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.237 -2.184 4.262 1.00 0.00 H new ATOM 136 N LYS A 8 -2.753 -4.481 0.360 1.00 0.00 N ATOM 137 CA LYS A 8 -3.024 -5.791 -0.269 1.00 0.00 C ATOM 138 C LYS A 8 -1.796 -6.427 -0.937 1.00 0.00 C ATOM 139 O LYS A 8 -1.719 -7.648 -1.030 1.00 0.00 O ATOM 140 CB LYS A 8 -4.224 -5.697 -1.232 1.00 0.00 C ATOM 141 CG LYS A 8 -3.930 -5.009 -2.577 1.00 0.00 C ATOM 142 CD LYS A 8 -3.682 -5.986 -3.736 1.00 0.00 C ATOM 143 CE LYS A 8 -3.494 -5.199 -5.039 1.00 0.00 C ATOM 144 NZ LYS A 8 -4.563 -5.483 -6.023 1.00 0.00 N ATOM 0 H LYS A 8 -3.314 -3.717 -0.018 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.285 -6.472 0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.591 -6.704 -1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.029 -5.156 -0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.769 -4.362 -2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.056 -4.368 -2.462 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.798 -6.590 -3.533 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.523 -6.673 -3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.480 -4.132 -4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.526 -5.447 -5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.148 -5.564 -6.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.036 -6.375 -5.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.258 -4.709 -6.014 1.00 0.00 H new ATOM 158 N ASP A 9 -0.828 -5.607 -1.355 1.00 0.00 N ATOM 159 CA ASP A 9 0.466 -6.016 -1.905 1.00 0.00 C ATOM 160 C ASP A 9 1.481 -6.464 -0.832 1.00 0.00 C ATOM 161 O ASP A 9 2.545 -6.971 -1.194 1.00 0.00 O ATOM 162 CB ASP A 9 1.033 -4.839 -2.724 1.00 0.00 C ATOM 163 CG ASP A 9 0.672 -4.906 -4.210 1.00 0.00 C ATOM 164 OD1 ASP A 9 -0.532 -5.051 -4.522 1.00 0.00 O ATOM 165 OD2 ASP A 9 1.627 -4.815 -5.017 1.00 0.00 O ATOM 0 H ASP A 9 -0.931 -4.593 -1.317 1.00 0.00 H new ATOM 0 HA ASP A 9 0.301 -6.892 -2.533 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.660 -3.903 -2.308 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.118 -4.823 -2.621 1.00 0.00 H new ATOM 170 N GLY A 10 1.185 -6.278 0.464 1.00 0.00 N ATOM 171 CA GLY A 10 2.060 -6.618 1.593 1.00 0.00 C ATOM 172 C GLY A 10 2.628 -5.412 2.353 1.00 0.00 C ATOM 173 O GLY A 10 3.496 -5.594 3.208 1.00 0.00 O ATOM 0 H GLY A 10 0.298 -5.872 0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.502 -7.240 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.890 -7.220 1.223 1.00 0.00 H new ATOM 177 N GLY A 11 2.172 -4.187 2.055 1.00 0.00 N ATOM 178 CA GLY A 11 2.626 -2.967 2.723 1.00 0.00 C ATOM 179 C GLY A 11 4.157 -2.802 2.654 1.00 0.00 C ATOM 180 O GLY A 11 4.710 -2.829 1.551 1.00 0.00 O ATOM 0 H GLY A 11 1.470 -4.018 1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.148 -2.103 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.311 -2.987 3.766 1.00 0.00 H new ATOM 184 N PRO A 12 4.871 -2.651 3.794 1.00 0.00 N ATOM 185 CA PRO A 12 6.333 -2.533 3.806 1.00 0.00 C ATOM 186 C PRO A 12 7.058 -3.729 3.165 1.00 0.00 C ATOM 187 O PRO A 12 8.139 -3.562 2.601 1.00 0.00 O ATOM 188 CB PRO A 12 6.740 -2.387 5.279 1.00 0.00 C ATOM 189 CG PRO A 12 5.460 -1.952 5.987 1.00 0.00 C ATOM 190 CD PRO A 12 4.362 -2.615 5.160 1.00 0.00 C ATOM 0 HA PRO A 12 6.626 -1.673 3.203 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.117 -3.327 5.682 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.532 -1.648 5.401 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.440 -2.286 7.024 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.355 -0.867 5.999 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.148 -3.619 5.526 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.432 -2.050 5.217 1.00 0.00 H new ATOM 198 N SER A 13 6.463 -4.929 3.205 1.00 0.00 N ATOM 199 CA SER A 13 7.049 -6.179 2.704 1.00 0.00 C ATOM 200 C SER A 13 6.897 -6.369 1.185 1.00 0.00 C ATOM 201 O SER A 13 7.025 -7.488 0.697 1.00 0.00 O ATOM 202 CB SER A 13 6.458 -7.371 3.472 1.00 0.00 C ATOM 203 OG SER A 13 6.763 -7.264 4.850 1.00 0.00 O ATOM 0 H SER A 13 5.531 -5.060 3.599 1.00 0.00 H new ATOM 0 HA SER A 13 8.123 -6.120 2.882 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.377 -7.403 3.333 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.859 -8.304 3.075 1.00 0.00 H new ATOM 0 HG SER A 13 6.380 -8.028 5.330 1.00 0.00 H new ATOM 209 N SER A 14 6.637 -5.290 0.434 1.00 0.00 N ATOM 210 CA SER A 14 6.389 -5.315 -1.015 1.00 0.00 C ATOM 211 C SER A 14 7.332 -4.405 -1.823 1.00 0.00 C ATOM 212 O SER A 14 7.082 -4.123 -2.993 1.00 0.00 O ATOM 213 CB SER A 14 4.914 -4.993 -1.265 1.00 0.00 C ATOM 214 OG SER A 14 4.431 -5.743 -2.358 1.00 0.00 O ATOM 0 H SER A 14 6.592 -4.350 0.828 1.00 0.00 H new ATOM 0 HA SER A 14 6.613 -6.318 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.329 -5.218 -0.373 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.795 -3.928 -1.464 1.00 0.00 H new ATOM 0 HG SER A 14 3.938 -6.523 -2.027 1.00 0.00 H new ATOM 220 N GLY A 15 8.419 -3.920 -1.202 1.00 0.00 N ATOM 221 CA GLY A 15 9.451 -3.116 -1.870 1.00 0.00 C ATOM 222 C GLY A 15 8.984 -1.725 -2.316 1.00 0.00 C ATOM 223 O GLY A 15 9.539 -1.177 -3.267 1.00 0.00 O ATOM 0 H GLY A 15 8.607 -4.078 -0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.298 -3.001 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.811 -3.662 -2.742 1.00 0.00 H new ATOM 227 N ARG A 16 7.956 -1.164 -1.660 1.00 0.00 N ATOM 228 CA ARG A 16 7.289 0.084 -2.054 1.00 0.00 C ATOM 229 C ARG A 16 6.855 0.916 -0.829 1.00 0.00 C ATOM 230 O ARG A 16 6.222 0.366 0.076 1.00 0.00 O ATOM 231 CB ARG A 16 6.110 -0.243 -2.994 1.00 0.00 C ATOM 232 CG ARG A 16 5.046 -1.171 -2.378 1.00 0.00 C ATOM 233 CD ARG A 16 3.923 -1.592 -3.338 1.00 0.00 C ATOM 234 NE ARG A 16 4.251 -2.811 -4.100 1.00 0.00 N ATOM 235 CZ ARG A 16 4.859 -2.914 -5.274 1.00 0.00 C ATOM 236 NH1 ARG A 16 5.289 -1.864 -5.937 1.00 0.00 N ATOM 237 NH2 ARG A 16 5.035 -4.095 -5.809 1.00 0.00 N ATOM 0 H ARG A 16 7.556 -1.578 -0.818 1.00 0.00 H new ATOM 0 HA ARG A 16 7.997 0.710 -2.597 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.632 0.689 -3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.501 -0.708 -3.899 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.540 -2.068 -2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.601 -0.670 -1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.008 -1.760 -2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.721 -0.777 -4.033 1.00 0.00 H new ATOM 0 HE ARG A 16 3.973 -3.692 -3.667 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.160 -0.929 -5.551 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.752 -1.984 -6.838 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.705 -4.929 -5.323 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.502 -4.181 -6.712 1.00 0.00 H new ATOM 251 N PRO A 17 7.156 2.230 -0.780 1.00 0.00 N ATOM 252 CA PRO A 17 6.782 3.088 0.345 1.00 0.00 C ATOM 253 C PRO A 17 5.261 3.331 0.395 1.00 0.00 C ATOM 254 O PRO A 17 4.586 3.165 -0.624 1.00 0.00 O ATOM 255 CB PRO A 17 7.554 4.394 0.119 1.00 0.00 C ATOM 256 CG PRO A 17 7.677 4.474 -1.401 1.00 0.00 C ATOM 257 CD PRO A 17 7.820 3.010 -1.816 1.00 0.00 C ATOM 0 HA PRO A 17 7.029 2.630 1.303 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.019 5.253 0.525 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.532 4.371 0.601 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.799 4.937 -1.852 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.541 5.065 -1.705 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.362 2.834 -2.790 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.870 2.730 -1.902 1.00 0.00 H new ATOM 265 N PRO A 18 4.710 3.739 1.555 1.00 0.00 N ATOM 266 CA PRO A 18 3.287 4.031 1.686 1.00 0.00 C ATOM 267 C PRO A 18 2.901 5.305 0.913 1.00 0.00 C ATOM 268 O PRO A 18 3.684 6.256 0.871 1.00 0.00 O ATOM 269 CB PRO A 18 3.035 4.190 3.187 1.00 0.00 C ATOM 270 CG PRO A 18 4.385 4.655 3.729 1.00 0.00 C ATOM 271 CD PRO A 18 5.393 3.949 2.823 1.00 0.00 C ATOM 0 HA PRO A 18 2.676 3.234 1.262 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.250 4.919 3.387 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.722 3.251 3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.487 5.739 3.676 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.517 4.373 4.774 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.289 4.555 2.689 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.712 3.001 3.257 1.00 0.00 H new ATOM 279 N PRO A 19 1.688 5.360 0.336 1.00 0.00 N ATOM 280 CA PRO A 19 1.185 6.543 -0.353 1.00 0.00 C ATOM 281 C PRO A 19 0.715 7.607 0.655 1.00 0.00 C ATOM 282 O PRO A 19 -0.124 7.324 1.513 1.00 0.00 O ATOM 283 CB PRO A 19 0.048 6.014 -1.229 1.00 0.00 C ATOM 284 CG PRO A 19 -0.519 4.852 -0.412 1.00 0.00 C ATOM 285 CD PRO A 19 0.716 4.275 0.272 1.00 0.00 C ATOM 0 HA PRO A 19 1.945 7.046 -0.952 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.705 6.780 -1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.411 5.682 -2.201 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.259 5.192 0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.010 4.114 -1.047 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.474 3.910 1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.113 3.429 -0.289 1.00 0.00 H new ATOM 293 N SER A 20 1.271 8.822 0.549 1.00 0.00 N ATOM 294 CA SER A 20 0.852 10.027 1.285 1.00 0.00 C ATOM 295 C SER A 20 -0.406 10.657 0.683 1.00 0.00 C ATOM 296 O SER A 20 -0.387 10.916 -0.540 1.00 0.00 O ATOM 297 CB SER A 20 1.972 11.071 1.284 1.00 0.00 C ATOM 298 OG SER A 20 3.120 10.541 1.911 1.00 0.00 O ATOM 299 OXT SER A 20 -1.341 10.903 1.473 1.00 0.00 O ATOM 0 H SER A 20 2.057 9.001 -0.076 1.00 0.00 H new ATOM 0 HA SER A 20 0.631 9.713 2.305 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.208 11.364 0.261 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.644 11.970 1.805 1.00 0.00 H new ATOM 0 HG SER A 20 3.834 11.212 1.906 1.00 0.00 H new TER 305 SER A 20