USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=5 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 Single : A 1 ASN : amide:sc= 0.0616 K(o=0.062,f=-1.1) USER MOD Single : A 1 ASN N :NH3+ 155:sc= 0.184 (180deg=0.0182) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -49:sc= 0.306 USER MOD Single : A 14 SER OG : rot -12:sc= -0.121 USER MOD Single : A 20 SER OG : rot -46:sc= 0.829 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -7.996 5.298 -0.779 1.00 0.00 N ATOM 2 CA ASN A 1 -7.990 4.067 -1.611 1.00 0.00 C ATOM 3 C ASN A 1 -6.595 3.515 -1.890 1.00 0.00 C ATOM 4 O ASN A 1 -6.409 2.326 -1.667 1.00 0.00 O ATOM 5 CB ASN A 1 -8.817 4.236 -2.891 1.00 0.00 C ATOM 6 CG ASN A 1 -10.260 4.485 -2.482 1.00 0.00 C ATOM 7 OD1 ASN A 1 -10.595 5.590 -2.090 1.00 0.00 O ATOM 8 ND2 ASN A 1 -11.097 3.465 -2.420 1.00 0.00 N ATOM 0 H1 ASN A 1 -8.861 5.842 -0.970 1.00 0.00 H new ATOM 0 H2 ASN A 1 -7.967 5.037 0.227 1.00 0.00 H new ATOM 0 H3 ASN A 1 -7.164 5.878 -1.011 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.480 3.304 -1.006 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -8.439 5.069 -3.483 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.745 3.344 -3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -12.035 3.597 -2.041 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.806 2.545 -2.751 1.00 0.00 H new ATOM 17 N LEU A 2 -5.616 4.322 -2.330 1.00 0.00 N ATOM 18 CA LEU A 2 -4.255 3.853 -2.649 1.00 0.00 C ATOM 19 C LEU A 2 -3.609 2.984 -1.550 1.00 0.00 C ATOM 20 O LEU A 2 -2.969 1.976 -1.846 1.00 0.00 O ATOM 21 CB LEU A 2 -3.364 5.074 -2.976 1.00 0.00 C ATOM 22 CG LEU A 2 -3.035 5.287 -4.464 1.00 0.00 C ATOM 23 CD1 LEU A 2 -2.298 4.086 -5.067 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.283 5.609 -5.288 1.00 0.00 C ATOM 0 H LEU A 2 -5.746 5.323 -2.476 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.342 3.196 -3.515 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.858 5.970 -2.601 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.427 4.973 -2.428 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.370 6.149 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.086 4.280 -6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.362 3.927 -4.531 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.921 3.196 -4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.003 5.751 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.992 4.785 -5.212 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.744 6.521 -4.908 1.00 0.00 H new ATOM 36 N TYR A 3 -3.829 3.342 -0.280 1.00 0.00 N ATOM 37 CA TYR A 3 -3.352 2.587 0.881 1.00 0.00 C ATOM 38 C TYR A 3 -3.885 1.142 0.933 1.00 0.00 C ATOM 39 O TYR A 3 -3.182 0.255 1.410 1.00 0.00 O ATOM 40 CB TYR A 3 -3.714 3.350 2.166 1.00 0.00 C ATOM 41 CG TYR A 3 -2.571 3.426 3.153 1.00 0.00 C ATOM 42 CD1 TYR A 3 -2.238 2.307 3.939 1.00 0.00 C ATOM 43 CD2 TYR A 3 -1.826 4.614 3.277 1.00 0.00 C ATOM 44 CE1 TYR A 3 -1.172 2.377 4.854 1.00 0.00 C ATOM 45 CE2 TYR A 3 -0.758 4.692 4.190 1.00 0.00 C ATOM 46 CZ TYR A 3 -0.434 3.573 4.988 1.00 0.00 C ATOM 47 OH TYR A 3 0.564 3.651 5.909 1.00 0.00 O ATOM 0 H TYR A 3 -4.353 4.180 -0.027 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.269 2.499 0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.028 4.360 1.905 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.566 2.864 2.642 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.803 1.392 3.839 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.075 5.470 2.668 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.918 1.516 5.454 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.188 5.605 4.280 1.00 0.00 H new ATOM 0 HH TYR A 3 0.973 4.541 5.873 1.00 0.00 H new ATOM 57 N ILE A 4 -5.099 0.891 0.414 1.00 0.00 N ATOM 58 CA ILE A 4 -5.705 -0.444 0.348 1.00 0.00 C ATOM 59 C ILE A 4 -4.882 -1.332 -0.589 1.00 0.00 C ATOM 60 O ILE A 4 -4.466 -2.411 -0.181 1.00 0.00 O ATOM 61 CB ILE A 4 -7.191 -0.380 -0.086 1.00 0.00 C ATOM 62 CG1 ILE A 4 -8.038 0.622 0.737 1.00 0.00 C ATOM 63 CG2 ILE A 4 -7.836 -1.778 -0.048 1.00 0.00 C ATOM 64 CD1 ILE A 4 -8.051 0.390 2.254 1.00 0.00 C ATOM 0 H ILE A 4 -5.693 1.622 0.024 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.695 -0.881 1.346 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.183 -0.010 -1.111 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.666 1.628 0.545 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.065 0.587 0.373 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.879 -1.706 -0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.302 -2.444 -0.726 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.784 -2.175 0.966 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.673 1.147 2.732 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.455 -0.600 2.467 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.034 0.458 2.641 1.00 0.00 H new ATOM 76 N GLN A 5 -4.600 -0.857 -1.811 1.00 0.00 N ATOM 77 CA GLN A 5 -3.712 -1.519 -2.775 1.00 0.00 C ATOM 78 C GLN A 5 -2.314 -1.759 -2.183 1.00 0.00 C ATOM 79 O GLN A 5 -1.803 -2.878 -2.255 1.00 0.00 O ATOM 80 CB GLN A 5 -3.634 -0.674 -4.062 1.00 0.00 C ATOM 81 CG GLN A 5 -4.792 -0.953 -5.031 1.00 0.00 C ATOM 82 CD GLN A 5 -4.542 -2.214 -5.853 1.00 0.00 C ATOM 83 OE1 GLN A 5 -4.848 -3.320 -5.436 1.00 0.00 O ATOM 84 NE2 GLN A 5 -3.968 -2.093 -7.036 1.00 0.00 N ATOM 0 H GLN A 5 -4.992 0.017 -2.163 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.125 -2.499 -3.015 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.635 0.383 -3.797 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.689 -0.875 -4.566 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.720 -1.062 -4.469 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.922 -0.102 -5.699 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.712 -1.170 -7.386 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.781 -2.922 -7.599 1.00 0.00 H new ATOM 93 N TRP A 6 -1.713 -0.734 -1.561 1.00 0.00 N ATOM 94 CA TRP A 6 -0.400 -0.841 -0.917 1.00 0.00 C ATOM 95 C TRP A 6 -0.353 -1.931 0.171 1.00 0.00 C ATOM 96 O TRP A 6 0.567 -2.757 0.175 1.00 0.00 O ATOM 97 CB TRP A 6 0.005 0.531 -0.361 1.00 0.00 C ATOM 98 CG TRP A 6 1.372 0.565 0.247 1.00 0.00 C ATOM 99 CD1 TRP A 6 2.532 0.625 -0.442 1.00 0.00 C ATOM 100 CD2 TRP A 6 1.747 0.483 1.657 1.00 0.00 C ATOM 101 NE1 TRP A 6 3.594 0.565 0.438 1.00 0.00 N ATOM 102 CE2 TRP A 6 3.169 0.480 1.743 1.00 0.00 C ATOM 103 CE3 TRP A 6 1.032 0.393 2.872 1.00 0.00 C ATOM 104 CZ2 TRP A 6 3.853 0.395 2.965 1.00 0.00 C ATOM 105 CZ3 TRP A 6 1.707 0.293 4.104 1.00 0.00 C ATOM 106 CH2 TRP A 6 3.112 0.296 4.154 1.00 0.00 C ATOM 0 H TRP A 6 -2.128 0.195 -1.491 1.00 0.00 H new ATOM 0 HA TRP A 6 0.322 -1.152 -1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.041 1.265 -1.165 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.723 0.836 0.391 1.00 0.00 H new ATOM 0 HD1 TRP A 6 2.616 0.707 -1.516 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.574 0.582 0.155 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.048 0.401 2.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.933 0.406 2.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.140 0.213 5.020 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.620 0.222 5.104 1.00 0.00 H new ATOM 117 N LEU A 7 -1.360 -1.961 1.060 1.00 0.00 N ATOM 118 CA LEU A 7 -1.529 -3.019 2.059 1.00 0.00 C ATOM 119 C LEU A 7 -1.819 -4.386 1.425 1.00 0.00 C ATOM 120 O LEU A 7 -1.263 -5.376 1.896 1.00 0.00 O ATOM 121 CB LEU A 7 -2.645 -2.652 3.058 1.00 0.00 C ATOM 122 CG LEU A 7 -2.265 -1.546 4.060 1.00 0.00 C ATOM 123 CD1 LEU A 7 -3.504 -1.129 4.860 1.00 0.00 C ATOM 124 CD2 LEU A 7 -1.186 -1.989 5.054 1.00 0.00 C ATOM 0 H LEU A 7 -2.084 -1.243 1.102 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.581 -3.101 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.525 -2.332 2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.927 -3.547 3.613 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.869 -0.717 3.474 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.233 -0.346 5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.268 -0.753 4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.894 -1.990 5.402 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.959 -1.168 5.735 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.546 -2.845 5.625 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.284 -2.269 4.511 1.00 0.00 H new ATOM 136 N LYS A 8 -2.636 -4.457 0.360 1.00 0.00 N ATOM 137 CA LYS A 8 -3.000 -5.710 -0.323 1.00 0.00 C ATOM 138 C LYS A 8 -1.774 -6.506 -0.772 1.00 0.00 C ATOM 139 O LYS A 8 -1.764 -7.728 -0.650 1.00 0.00 O ATOM 140 CB LYS A 8 -3.907 -5.437 -1.541 1.00 0.00 C ATOM 141 CG LYS A 8 -4.842 -6.624 -1.830 1.00 0.00 C ATOM 142 CD LYS A 8 -6.265 -6.337 -1.328 1.00 0.00 C ATOM 143 CE LYS A 8 -7.114 -7.612 -1.287 1.00 0.00 C ATOM 144 NZ LYS A 8 -6.875 -8.381 -0.042 1.00 0.00 N ATOM 0 H LYS A 8 -3.069 -3.633 -0.057 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.544 -6.308 0.408 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.501 -4.541 -1.359 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.290 -5.238 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.863 -6.822 -2.902 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.456 -7.522 -1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.219 -5.897 -0.332 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.740 -5.603 -1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.170 -7.350 -1.358 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.881 -8.234 -2.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.464 -9.238 -0.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.872 -8.651 0.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.121 -7.794 0.781 1.00 0.00 H new ATOM 158 N ASP A 9 -0.756 -5.802 -1.272 1.00 0.00 N ATOM 159 CA ASP A 9 0.519 -6.369 -1.719 1.00 0.00 C ATOM 160 C ASP A 9 1.466 -6.750 -0.552 1.00 0.00 C ATOM 161 O ASP A 9 2.432 -7.481 -0.764 1.00 0.00 O ATOM 162 CB ASP A 9 1.147 -5.356 -2.691 1.00 0.00 C ATOM 163 CG ASP A 9 2.157 -5.999 -3.643 1.00 0.00 C ATOM 164 OD1 ASP A 9 1.687 -6.708 -4.559 1.00 0.00 O ATOM 165 OD2 ASP A 9 3.367 -5.733 -3.478 1.00 0.00 O ATOM 0 H ASP A 9 -0.797 -4.789 -1.381 1.00 0.00 H new ATOM 0 HA ASP A 9 0.342 -7.318 -2.224 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.358 -4.880 -3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.641 -4.570 -2.121 1.00 0.00 H new ATOM 170 N GLY A 10 1.166 -6.322 0.686 1.00 0.00 N ATOM 171 CA GLY A 10 1.940 -6.628 1.899 1.00 0.00 C ATOM 172 C GLY A 10 2.455 -5.411 2.687 1.00 0.00 C ATOM 173 O GLY A 10 3.258 -5.576 3.605 1.00 0.00 O ATOM 0 H GLY A 10 0.353 -5.736 0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.319 -7.230 2.562 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.795 -7.243 1.617 1.00 0.00 H new ATOM 177 N GLY A 11 2.025 -4.190 2.349 1.00 0.00 N ATOM 178 CA GLY A 11 2.501 -2.933 2.929 1.00 0.00 C ATOM 179 C GLY A 11 4.035 -2.809 2.947 1.00 0.00 C ATOM 180 O GLY A 11 4.636 -2.640 1.883 1.00 0.00 O ATOM 0 H GLY A 11 1.309 -4.047 1.637 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.083 -2.100 2.364 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.125 -2.847 3.949 1.00 0.00 H new ATOM 184 N PRO A 12 4.714 -2.887 4.112 1.00 0.00 N ATOM 185 CA PRO A 12 6.177 -2.830 4.177 1.00 0.00 C ATOM 186 C PRO A 12 6.894 -3.885 3.322 1.00 0.00 C ATOM 187 O PRO A 12 8.009 -3.632 2.870 1.00 0.00 O ATOM 188 CB PRO A 12 6.543 -2.996 5.656 1.00 0.00 C ATOM 189 CG PRO A 12 5.275 -2.581 6.397 1.00 0.00 C ATOM 190 CD PRO A 12 4.158 -3.015 5.451 1.00 0.00 C ATOM 0 HA PRO A 12 6.511 -1.879 3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.821 -4.025 5.886 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.390 -2.368 5.931 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.196 -3.074 7.366 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.251 -1.507 6.583 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.850 -4.041 5.652 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.275 -2.387 5.571 1.00 0.00 H new ATOM 198 N SER A 13 6.272 -5.048 3.067 1.00 0.00 N ATOM 199 CA SER A 13 6.859 -6.106 2.234 1.00 0.00 C ATOM 200 C SER A 13 6.522 -5.983 0.737 1.00 0.00 C ATOM 201 O SER A 13 6.868 -6.883 -0.022 1.00 0.00 O ATOM 202 CB SER A 13 6.517 -7.490 2.809 1.00 0.00 C ATOM 203 OG SER A 13 5.152 -7.809 2.665 1.00 0.00 O ATOM 0 H SER A 13 5.349 -5.279 3.433 1.00 0.00 H new ATOM 0 HA SER A 13 7.941 -5.977 2.274 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.119 -8.248 2.308 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.784 -7.518 3.865 1.00 0.00 H new ATOM 0 HG SER A 13 4.606 -7.060 2.983 1.00 0.00 H new ATOM 209 N SER A 14 5.879 -4.888 0.300 1.00 0.00 N ATOM 210 CA SER A 14 5.483 -4.641 -1.100 1.00 0.00 C ATOM 211 C SER A 14 6.594 -4.035 -1.979 1.00 0.00 C ATOM 212 O SER A 14 6.388 -3.818 -3.171 1.00 0.00 O ATOM 213 CB SER A 14 4.291 -3.674 -1.143 1.00 0.00 C ATOM 214 OG SER A 14 3.244 -4.095 -0.294 1.00 0.00 O ATOM 0 H SER A 14 5.612 -4.128 0.926 1.00 0.00 H new ATOM 0 HA SER A 14 5.238 -5.624 -1.502 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.620 -2.678 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.921 -3.598 -2.166 1.00 0.00 H new ATOM 0 HG SER A 14 3.412 -5.014 0.001 1.00 0.00 H new ATOM 220 N GLY A 15 7.760 -3.685 -1.413 1.00 0.00 N ATOM 221 CA GLY A 15 8.865 -3.074 -2.168 1.00 0.00 C ATOM 222 C GLY A 15 8.636 -1.615 -2.597 1.00 0.00 C ATOM 223 O GLY A 15 9.329 -1.131 -3.490 1.00 0.00 O ATOM 0 H GLY A 15 7.963 -3.817 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.768 -3.120 -1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.050 -3.673 -3.059 1.00 0.00 H new ATOM 227 N ARG A 16 7.674 -0.910 -1.982 1.00 0.00 N ATOM 228 CA ARG A 16 7.291 0.476 -2.303 1.00 0.00 C ATOM 229 C ARG A 16 6.926 1.243 -1.019 1.00 0.00 C ATOM 230 O ARG A 16 6.299 0.641 -0.143 1.00 0.00 O ATOM 231 CB ARG A 16 6.095 0.409 -3.275 1.00 0.00 C ATOM 232 CG ARG A 16 5.718 1.773 -3.872 1.00 0.00 C ATOM 233 CD ARG A 16 4.496 1.668 -4.787 1.00 0.00 C ATOM 234 NE ARG A 16 4.170 2.979 -5.381 1.00 0.00 N ATOM 235 CZ ARG A 16 4.620 3.482 -6.525 1.00 0.00 C ATOM 236 NH1 ARG A 16 5.433 2.811 -7.310 1.00 0.00 N ATOM 237 NH2 ARG A 16 4.260 4.687 -6.902 1.00 0.00 N ATOM 0 H ARG A 16 7.121 -1.302 -1.220 1.00 0.00 H new ATOM 0 HA ARG A 16 8.119 1.011 -2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.333 -0.281 -4.085 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.232 -0.001 -2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.511 2.479 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.562 2.170 -4.435 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.690 0.944 -5.578 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.642 1.299 -4.219 1.00 0.00 H new ATOM 0 HE ARG A 16 3.525 3.566 -4.852 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.737 1.874 -7.047 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.759 3.228 -8.182 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.634 5.239 -6.316 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.607 5.071 -7.781 1.00 0.00 H new ATOM 251 N PRO A 17 7.244 2.550 -0.887 1.00 0.00 N ATOM 252 CA PRO A 17 6.834 3.351 0.272 1.00 0.00 C ATOM 253 C PRO A 17 5.302 3.529 0.364 1.00 0.00 C ATOM 254 O PRO A 17 4.613 3.423 -0.657 1.00 0.00 O ATOM 255 CB PRO A 17 7.546 4.701 0.109 1.00 0.00 C ATOM 256 CG PRO A 17 7.773 4.807 -1.398 1.00 0.00 C ATOM 257 CD PRO A 17 8.043 3.359 -1.797 1.00 0.00 C ATOM 0 HA PRO A 17 7.110 2.852 1.201 1.00 0.00 H new ATOM 0 HB2 PRO A 17 6.936 5.524 0.481 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.487 4.727 0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 17 6.902 5.213 -1.912 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.615 5.457 -1.636 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.760 3.178 -2.834 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.102 3.119 -1.709 1.00 0.00 H new ATOM 265 N PRO A 18 4.761 3.830 1.562 1.00 0.00 N ATOM 266 CA PRO A 18 3.330 4.041 1.763 1.00 0.00 C ATOM 267 C PRO A 18 2.857 5.363 1.124 1.00 0.00 C ATOM 268 O PRO A 18 3.561 6.372 1.215 1.00 0.00 O ATOM 269 CB PRO A 18 3.122 4.052 3.280 1.00 0.00 C ATOM 270 CG PRO A 18 4.467 4.528 3.826 1.00 0.00 C ATOM 271 CD PRO A 18 5.475 3.963 2.826 1.00 0.00 C ATOM 0 HA PRO A 18 2.744 3.256 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.313 4.723 3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.865 3.062 3.656 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.518 5.616 3.877 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.647 4.153 4.834 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.333 4.627 2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.857 2.999 3.161 1.00 0.00 H new ATOM 279 N PRO A 19 1.664 5.391 0.501 1.00 0.00 N ATOM 280 CA PRO A 19 1.089 6.605 -0.071 1.00 0.00 C ATOM 281 C PRO A 19 0.480 7.494 1.027 1.00 0.00 C ATOM 282 O PRO A 19 -0.248 6.998 1.889 1.00 0.00 O ATOM 283 CB PRO A 19 0.030 6.099 -1.056 1.00 0.00 C ATOM 284 CG PRO A 19 -0.452 4.787 -0.431 1.00 0.00 C ATOM 285 CD PRO A 19 0.776 4.254 0.301 1.00 0.00 C ATOM 0 HA PRO A 19 1.832 7.230 -0.567 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.786 6.813 -1.167 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.451 5.939 -2.049 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.284 4.953 0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.799 4.087 -1.191 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.496 3.808 1.255 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.268 3.476 -0.282 1.00 0.00 H new ATOM 293 N SER A 20 0.773 8.801 0.994 1.00 0.00 N ATOM 294 CA SER A 20 0.156 9.787 1.896 1.00 0.00 C ATOM 295 C SER A 20 -1.215 10.283 1.430 1.00 0.00 C ATOM 296 O SER A 20 -1.579 10.082 0.257 1.00 0.00 O ATOM 297 CB SER A 20 1.058 11.002 2.110 1.00 0.00 C ATOM 298 OG SER A 20 0.393 11.759 3.099 1.00 0.00 O ATOM 299 OXT SER A 20 -1.809 10.968 2.306 1.00 0.00 O ATOM 0 H SER A 20 1.444 9.206 0.342 1.00 0.00 H new ATOM 0 HA SER A 20 0.019 9.246 2.832 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.054 10.705 2.439 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.183 11.572 1.189 1.00 0.00 H new ATOM 0 HG SER A 20 -0.559 11.824 2.876 1.00 0.00 H new TER 305 SER A 20