USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 294 hydrogens (35 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 NoAdj-H: A 9 HYP H : A 9 HYP N : A 8 LYS C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 PHE C :(H bumps) USER MOD NoAdj-H: A 15 HYP H : A 15 HYP N : A 14 ILE C :(H bumps) USER MOD NoAdj-H: A 17 HYP H : A 17 HYP N : A 16 SER C :(H bumps) USER MOD NoAdj-H: A 19 HYP H : A 19 HYP N : A 18 ASN C :(H bumps) USER MOD Single : A 1 TRP N :NH3+ 155:sc= 0.00118 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -3.95! C(o=-4!,f=-4.8!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.492 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 15 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0272 X(o=-0.027,f=-0.098) USER MOD Single : A 19 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.318 K(o=-0.32,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 24.103 -12.923 -6.983 1.00 0.00 N ATOM 2 CA TRP A 1 24.214 -14.166 -6.240 1.00 0.00 C ATOM 3 C TRP A 1 23.994 -13.853 -4.759 1.00 0.00 C ATOM 4 O TRP A 1 24.937 -13.513 -4.046 1.00 0.00 O ATOM 5 CB TRP A 1 25.554 -14.852 -6.513 1.00 0.00 C ATOM 6 CG TRP A 1 25.630 -15.552 -7.872 1.00 0.00 C ATOM 7 CD1 TRP A 1 24.649 -16.189 -8.527 1.00 0.00 C ATOM 8 CD2 TRP A 1 26.792 -15.661 -8.720 1.00 0.00 C ATOM 9 NE1 TRP A 1 25.093 -16.699 -9.730 1.00 0.00 N ATOM 10 CE2 TRP A 1 26.438 -16.367 -9.851 1.00 0.00 C ATOM 11 CE3 TRP A 1 28.100 -15.179 -8.536 1.00 0.00 C ATOM 12 CZ2 TRP A 1 27.334 -16.654 -10.887 1.00 0.00 C ATOM 13 CZ3 TRP A 1 28.984 -15.474 -9.581 1.00 0.00 C ATOM 14 CH2 TRP A 1 28.643 -16.184 -10.726 1.00 0.00 C ATOM 0 H1 TRP A 1 24.640 -13.000 -7.871 1.00 0.00 H new ATOM 0 H2 TRP A 1 23.103 -12.735 -7.198 1.00 0.00 H new ATOM 0 H3 TRP A 1 24.487 -12.142 -6.413 1.00 0.00 H new ATOM 0 HA TRP A 1 23.453 -14.876 -6.563 1.00 0.00 H new ATOM 0 HB2 TRP A 1 26.349 -14.109 -6.454 1.00 0.00 H new ATOM 0 HB3 TRP A 1 25.742 -15.584 -5.728 1.00 0.00 H new ATOM 0 HD1 TRP A 1 23.639 -16.290 -8.160 1.00 0.00 H new ATOM 0 HE1 TRP A 1 24.537 -17.223 -10.406 1.00 0.00 H new ATOM 0 HE3 TRP A 1 28.399 -14.625 -7.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 27.032 -17.208 -11.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 30.002 -15.125 -9.491 1.00 0.00 H new ATOM 0 HH2 TRP A 1 29.384 -16.372 -11.488 1.00 0.00 H new ATOM 25 N GLU A 2 22.744 -13.978 -4.340 1.00 0.00 N ATOM 26 CA GLU A 2 22.387 -13.713 -2.956 1.00 0.00 C ATOM 27 C GLU A 2 21.495 -14.830 -2.413 1.00 0.00 C ATOM 28 O GLU A 2 20.440 -15.116 -2.977 1.00 0.00 O ATOM 29 CB GLU A 2 21.706 -12.350 -2.817 1.00 0.00 C ATOM 30 CG GLU A 2 20.365 -12.331 -3.555 1.00 0.00 C ATOM 31 CD GLU A 2 19.197 -12.282 -2.567 1.00 0.00 C ATOM 32 OE1 GLU A 2 18.918 -11.168 -2.073 1.00 0.00 O ATOM 33 OE2 GLU A 2 18.609 -13.359 -2.330 1.00 0.00 O ATOM 0 H GLU A 2 21.965 -14.260 -4.935 1.00 0.00 H new ATOM 0 HA GLU A 2 23.302 -13.687 -2.364 1.00 0.00 H new ATOM 0 HB2 GLU A 2 21.548 -12.124 -1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 2 22.356 -11.572 -3.216 1.00 0.00 H new ATOM 0 HG2 GLU A 2 20.322 -11.466 -4.217 1.00 0.00 H new ATOM 0 HG3 GLU A 2 20.278 -13.218 -4.183 1.00 0.00 H new ATOM 40 N TRP A 3 21.952 -15.432 -1.324 1.00 0.00 N ATOM 41 CA TRP A 3 21.207 -16.513 -0.700 1.00 0.00 C ATOM 42 C TRP A 3 19.756 -16.056 -0.539 1.00 0.00 C ATOM 43 O TRP A 3 19.429 -14.883 -0.353 1.00 0.00 O ATOM 44 CB TRP A 3 21.852 -16.928 0.625 1.00 0.00 C ATOM 45 CG TRP A 3 22.600 -18.262 0.561 1.00 0.00 C ATOM 46 CD1 TRP A 3 22.734 -19.179 1.529 1.00 0.00 C ATOM 47 CD2 TRP A 3 23.314 -18.794 -0.574 1.00 0.00 C ATOM 48 NE1 TRP A 3 23.480 -20.258 1.103 1.00 0.00 N ATOM 49 CE2 TRP A 3 23.843 -20.017 -0.218 1.00 0.00 C ATOM 50 CE3 TRP A 3 23.507 -18.259 -1.860 1.00 0.00 C ATOM 51 CZ2 TRP A 3 24.600 -20.809 -1.090 1.00 0.00 C ATOM 52 CZ3 TRP A 3 24.265 -19.063 -2.720 1.00 0.00 C ATOM 53 CH2 TRP A 3 24.805 -20.297 -2.376 1.00 0.00 C ATOM 0 H TRP A 3 22.827 -15.192 -0.859 1.00 0.00 H new ATOM 0 HA TRP A 3 21.224 -17.405 -1.326 1.00 0.00 H new ATOM 0 HB2 TRP A 3 22.546 -16.149 0.940 1.00 0.00 H new ATOM 0 HB3 TRP A 3 21.078 -16.993 1.390 1.00 0.00 H new ATOM 0 HD1 TRP A 3 22.311 -19.085 2.518 1.00 0.00 H new ATOM 0 HE1 TRP A 3 23.721 -21.081 1.655 1.00 0.00 H new ATOM 0 HE3 TRP A 3 23.103 -17.304 -2.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 25.004 -21.764 -0.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 24.443 -18.699 -3.721 1.00 0.00 H new ATOM 0 HH2 TRP A 3 25.380 -20.858 -3.098 1.00 0.00 H new ATOM 64 N PRO A 4 18.838 -17.040 -0.617 1.00 0.00 N ATOM 65 CA PRO A 4 17.379 -16.755 -0.643 1.00 0.00 C ATOM 66 C PRO A 4 16.750 -16.078 0.622 1.00 0.00 C ATOM 67 O PRO A 4 15.562 -16.354 0.794 1.00 0.00 O ATOM 68 CB PRO A 4 16.817 -18.156 -0.977 1.00 0.00 C ATOM 69 CG PRO A 4 17.855 -19.161 -0.459 1.00 0.00 C ATOM 70 CD PRO A 4 19.201 -18.467 -0.678 1.00 0.00 C ATOM 0 HA PRO A 4 17.125 -15.973 -1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.850 -18.313 -0.500 1.00 0.00 H new ATOM 0 HB3 PRO A 4 16.665 -18.270 -2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 4 17.694 -19.391 0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 4 17.801 -20.104 -1.003 1.00 0.00 H new ATOM 0 HD2 PRO A 4 19.925 -18.735 0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 4 19.643 -18.733 -1.638 1.00 0.00 H new ATOM 78 N TRP A 5 17.456 -15.282 1.412 1.00 0.00 N ATOM 79 CA TRP A 5 16.853 -14.657 2.577 1.00 0.00 C ATOM 80 C TRP A 5 16.072 -13.430 2.105 1.00 0.00 C ATOM 81 O TRP A 5 15.150 -12.978 2.781 1.00 0.00 O ATOM 82 CB TRP A 5 17.913 -14.323 3.628 1.00 0.00 C ATOM 83 CG TRP A 5 18.420 -15.537 4.410 1.00 0.00 C ATOM 84 CD1 TRP A 5 17.781 -16.691 4.647 1.00 0.00 C ATOM 85 CD2 TRP A 5 19.707 -15.671 5.049 1.00 0.00 C ATOM 86 NE1 TRP A 5 18.558 -17.555 5.391 1.00 0.00 N ATOM 87 CE2 TRP A 5 19.766 -16.916 5.643 1.00 0.00 C ATOM 88 CE3 TRP A 5 20.784 -14.772 5.124 1.00 0.00 C ATOM 89 CZ2 TRP A 5 20.882 -17.373 6.353 1.00 0.00 C ATOM 90 CZ3 TRP A 5 21.893 -15.244 5.838 1.00 0.00 C ATOM 91 CH2 TRP A 5 21.968 -16.494 6.441 1.00 0.00 C ATOM 0 H TRP A 5 18.440 -15.056 1.268 1.00 0.00 H new ATOM 0 HA TRP A 5 16.161 -15.341 3.068 1.00 0.00 H new ATOM 0 HB2 TRP A 5 18.758 -13.842 3.136 1.00 0.00 H new ATOM 0 HB3 TRP A 5 17.498 -13.599 4.330 1.00 0.00 H new ATOM 0 HD1 TRP A 5 16.784 -16.916 4.299 1.00 0.00 H new ATOM 0 HE1 TRP A 5 18.294 -18.491 5.699 1.00 0.00 H new ATOM 0 HE3 TRP A 5 20.759 -13.794 4.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 20.904 -18.352 6.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 22.749 -14.591 5.926 1.00 0.00 H new ATOM 0 HH2 TRP A 5 22.860 -16.786 6.975 1.00 0.00 H new ATOM 102 N ASN A 6 16.469 -12.925 0.946 1.00 0.00 N ATOM 103 CA ASN A 6 15.818 -11.758 0.375 1.00 0.00 C ATOM 104 C ASN A 6 15.515 -10.753 1.488 1.00 0.00 C ATOM 105 O ASN A 6 14.366 -10.356 1.674 1.00 0.00 O ATOM 106 CB ASN A 6 14.495 -12.139 -0.293 1.00 0.00 C ATOM 107 CG ASN A 6 13.744 -13.184 0.534 1.00 0.00 C ATOM 108 OD1 ASN A 6 13.921 -14.381 0.377 1.00 0.00 O ATOM 109 ND2 ASN A 6 12.898 -12.667 1.421 1.00 0.00 N ATOM 0 H ASN A 6 17.234 -13.303 0.387 1.00 0.00 H new ATOM 0 HA ASN A 6 16.487 -11.328 -0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 6 13.875 -11.251 -0.413 1.00 0.00 H new ATOM 0 HB3 ASN A 6 14.687 -12.530 -1.292 1.00 0.00 H new ATOM 0 HD21 ASN A 6 12.349 -13.283 2.021 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.798 -11.655 1.501 1.00 0.00 H new ATOM 116 N ARG A 7 16.566 -10.370 2.197 1.00 0.00 N ATOM 117 CA ARG A 7 16.426 -9.419 3.288 1.00 0.00 C ATOM 118 C ARG A 7 16.909 -8.035 2.848 1.00 0.00 C ATOM 119 O ARG A 7 17.703 -7.401 3.542 1.00 0.00 O ATOM 120 CB ARG A 7 17.225 -9.865 4.513 1.00 0.00 C ATOM 121 CG ARG A 7 16.431 -10.871 5.349 1.00 0.00 C ATOM 122 CD ARG A 7 16.621 -10.613 6.845 1.00 0.00 C ATOM 123 NE ARG A 7 15.305 -10.513 7.513 1.00 0.00 N ATOM 124 CZ ARG A 7 15.113 -10.700 8.826 1.00 0.00 C ATOM 125 NH1 ARG A 7 16.151 -10.997 9.619 1.00 0.00 N ATOM 126 NH2 ARG A 7 13.882 -10.590 9.346 1.00 0.00 N ATOM 0 H ARG A 7 17.518 -10.700 2.038 1.00 0.00 H new ATOM 0 HA ARG A 7 15.370 -9.372 3.555 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.166 -10.314 4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.476 -8.998 5.123 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.373 -10.804 5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.753 -11.884 5.107 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.204 -11.420 7.290 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.185 -9.692 6.995 1.00 0.00 H new ATOM 0 HE ARG A 7 14.493 -10.288 6.938 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.087 -11.081 9.223 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.005 -11.139 10.618 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.092 -10.364 8.742 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.736 -10.732 10.345 1.00 0.00 H new ATOM 140 N LYS A 8 16.410 -7.607 1.698 1.00 0.00 N ATOM 141 CA LYS A 8 16.781 -6.309 1.159 1.00 0.00 C ATOM 142 C LYS A 8 15.520 -5.572 0.701 1.00 0.00 C ATOM 143 O LYS A 8 15.157 -5.536 -0.476 1.00 0.00 O ATOM 144 CB LYS A 8 17.834 -6.467 0.060 1.00 0.00 C ATOM 145 CG LYS A 8 19.039 -5.561 0.321 1.00 0.00 C ATOM 146 CD LYS A 8 20.283 -6.083 -0.400 1.00 0.00 C ATOM 147 CE LYS A 8 21.287 -4.955 -0.646 1.00 0.00 C ATOM 148 NZ LYS A 8 21.440 -4.706 -2.097 1.00 0.00 N ATOM 0 H LYS A 8 15.752 -8.135 1.125 1.00 0.00 H new ATOM 0 HA LYS A 8 17.247 -5.695 1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.160 -7.506 0.010 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.394 -6.224 -0.907 1.00 0.00 H new ATOM 0 HG2 LYS A 8 18.817 -4.548 -0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 8 19.232 -5.505 1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 8 20.750 -6.868 0.195 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.995 -6.532 -1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 8 20.951 -4.046 -0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 8 22.252 -5.218 -0.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 22.125 -3.938 -2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.782 -5.570 -2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 20.521 -4.435 -2.501 1.00 0.00 H new HETATM 162 N HYP A 9 14.813 -4.948 1.706 1.00 0.00 N HETATM 163 CA HYP A 9 13.521 -4.267 1.491 1.00 0.00 C HETATM 164 C HYP A 9 13.537 -3.063 0.519 1.00 0.00 C HETATM 165 O HYP A 9 14.547 -2.370 0.406 1.00 0.00 O HETATM 166 CB HYP A 9 13.098 -3.812 2.902 1.00 0.00 C HETATM 167 CG HYP A 9 13.873 -4.736 3.845 1.00 0.00 C HETATM 168 CD HYP A 9 15.208 -4.874 3.107 1.00 0.00 C HETATM 169 OD1 HYP A 9 13.210 -5.990 3.869 1.00 0.00 O HETATM 0 HD23 HYP A 9 15.750 -5.767 3.420 1.00 0.00 H new HETATM 0 HD22 HYP A 9 15.862 -4.022 3.296 1.00 0.00 H new HETATM 0 HG HYP A 9 13.970 -4.384 4.872 1.00 0.00 H new HETATM 0 HD1 HYP A 9 13.689 -6.602 4.466 1.00 0.00 H new HETATM 0 HB3 HYP A 9 13.350 -2.766 3.075 1.00 0.00 H new HETATM 0 HB2 HYP A 9 12.022 -3.909 3.045 1.00 0.00 H new HETATM 0 HA HYP A 9 12.832 -4.957 1.003 1.00 0.00 H new ATOM 177 N THR A 10 12.363 -2.775 -0.025 1.00 0.00 N ATOM 178 CA THR A 10 12.183 -1.574 -0.822 1.00 0.00 C ATOM 179 C THR A 10 10.792 -0.983 -0.587 1.00 0.00 C ATOM 180 O THR A 10 9.976 -1.568 0.123 1.00 0.00 O ATOM 181 CB THR A 10 12.452 -1.932 -2.285 1.00 0.00 C ATOM 182 OG1 THR A 10 13.685 -2.646 -2.246 1.00 0.00 O ATOM 183 CG2 THR A 10 12.760 -0.703 -3.142 1.00 0.00 C ATOM 0 H THR A 10 11.528 -3.353 0.071 1.00 0.00 H new ATOM 0 HA THR A 10 12.887 -0.795 -0.529 1.00 0.00 H new ATOM 0 HB THR A 10 11.587 -2.453 -2.696 1.00 0.00 H new ATOM 0 HG1 THR A 10 13.934 -2.918 -3.154 1.00 0.00 H new ATOM 0 HG21 THR A 10 12.943 -1.013 -4.171 1.00 0.00 H new ATOM 0 HG22 THR A 10 11.912 -0.019 -3.115 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.645 -0.200 -2.752 1.00 0.00 H new ATOM 191 N LYS A 11 10.563 0.171 -1.199 1.00 0.00 N ATOM 192 CA LYS A 11 9.284 0.848 -1.066 1.00 0.00 C ATOM 193 C LYS A 11 8.160 -0.112 -1.457 1.00 0.00 C ATOM 194 O LYS A 11 7.986 -0.423 -2.635 1.00 0.00 O ATOM 195 CB LYS A 11 9.284 2.153 -1.864 1.00 0.00 C ATOM 196 CG LYS A 11 9.948 1.961 -3.230 1.00 0.00 C ATOM 197 CD LYS A 11 11.320 2.636 -3.271 1.00 0.00 C ATOM 198 CE LYS A 11 11.517 3.397 -4.585 1.00 0.00 C ATOM 199 NZ LYS A 11 12.860 3.125 -5.144 1.00 0.00 N ATOM 0 H LYS A 11 11.242 0.654 -1.788 1.00 0.00 H new ATOM 0 HA LYS A 11 9.111 1.135 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.260 2.501 -1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.812 2.925 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.056 0.897 -3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.310 2.377 -4.010 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.417 3.323 -2.430 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.102 1.885 -3.160 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.751 3.101 -5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.397 4.467 -4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.978 3.648 -6.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.587 3.429 -4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.961 2.106 -5.325 1.00 0.00 H new ATOM 213 N PHE A 12 7.426 -0.557 -0.448 1.00 0.00 N ATOM 214 CA PHE A 12 6.324 -1.476 -0.671 1.00 0.00 C ATOM 215 C PHE A 12 4.989 -0.837 -0.284 1.00 0.00 C ATOM 216 O PHE A 12 4.912 0.224 0.341 1.00 0.00 O ATOM 217 CB PHE A 12 6.569 -2.696 0.219 1.00 0.00 C ATOM 218 CG PHE A 12 7.201 -2.360 1.572 1.00 0.00 C ATOM 219 CD1 PHE A 12 6.540 -1.558 2.451 1.00 0.00 C ATOM 220 CD2 PHE A 12 8.421 -2.864 1.897 1.00 0.00 C ATOM 221 CE1 PHE A 12 7.126 -1.248 3.707 1.00 0.00 C ATOM 222 CE2 PHE A 12 9.007 -2.552 3.153 1.00 0.00 C ATOM 223 CZ PHE A 12 8.346 -1.752 4.030 1.00 0.00 C ATOM 0 H PHE A 12 7.574 -0.297 0.527 1.00 0.00 H new ATOM 0 HA PHE A 12 6.275 -1.746 -1.726 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.621 -3.206 0.389 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.217 -3.395 -0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.571 -1.158 2.193 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.945 -3.502 1.200 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.602 -0.612 4.405 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.977 -2.950 3.411 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.791 -1.516 4.985 1.00 0.00 H new HETATM 233 N HYP A 13 3.871 -1.535 -0.684 1.00 0.00 N HETATM 234 CA HYP A 13 2.492 -1.042 -0.495 1.00 0.00 C HETATM 235 C HYP A 13 2.046 -0.805 0.969 1.00 0.00 C HETATM 236 O HYP A 13 2.319 -1.629 1.842 1.00 0.00 O HETATM 237 CB HYP A 13 1.614 -2.123 -1.153 1.00 0.00 C HETATM 238 CG HYP A 13 2.555 -2.830 -2.130 1.00 0.00 C HETATM 239 CD HYP A 13 3.867 -2.837 -1.340 1.00 0.00 C HETATM 240 OD1 HYP A 13 2.694 -2.008 -3.277 1.00 0.00 O HETATM 0 HD23 HYP A 13 4.730 -2.960 -1.994 1.00 0.00 H new HETATM 0 HD22 HYP A 13 3.897 -3.652 -0.617 1.00 0.00 H new HETATM 0 HG HYP A 13 2.232 -3.818 -2.459 1.00 0.00 H new HETATM 0 HD1 HYP A 13 3.296 -2.441 -3.918 1.00 0.00 H new HETATM 0 HB3 HYP A 13 1.215 -2.816 -0.413 1.00 0.00 H new HETATM 0 HB2 HYP A 13 0.761 -1.683 -1.670 1.00 0.00 H new HETATM 0 HA HYP A 13 2.407 -0.048 -0.934 1.00 0.00 H new ATOM 248 N ILE A 14 1.245 0.236 1.142 1.00 0.00 N ATOM 249 CA ILE A 14 0.610 0.485 2.424 1.00 0.00 C ATOM 250 C ILE A 14 -0.813 -0.077 2.401 1.00 0.00 C ATOM 251 O ILE A 14 -1.586 0.095 1.455 1.00 0.00 O ATOM 252 CB ILE A 14 0.677 1.973 2.775 1.00 0.00 C ATOM 253 CG1 ILE A 14 1.954 2.609 2.222 1.00 0.00 C ATOM 254 CG2 ILE A 14 0.538 2.187 4.284 1.00 0.00 C ATOM 255 CD1 ILE A 14 3.190 2.083 2.953 1.00 0.00 C ATOM 0 H ILE A 14 1.022 0.916 0.416 1.00 0.00 H new ATOM 0 HA ILE A 14 1.145 -0.032 3.221 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.166 2.475 2.299 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.039 2.395 1.157 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.899 3.693 2.326 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.589 3.253 4.507 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.420 1.791 4.621 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.346 1.669 4.801 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.084 2.551 2.540 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.113 2.320 4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.255 1.002 2.826 1.00 0.00 H new HETATM 267 N HYP A 15 -1.174 -0.794 3.521 1.00 0.00 N HETATM 268 CA HYP A 15 -2.464 -1.499 3.657 1.00 0.00 C HETATM 269 C HYP A 15 -3.721 -0.714 3.211 1.00 0.00 C HETATM 270 O HYP A 15 -3.845 0.475 3.500 1.00 0.00 O HETATM 271 CB HYP A 15 -2.549 -1.841 5.157 1.00 0.00 C HETATM 272 CG HYP A 15 -1.095 -1.811 5.633 1.00 0.00 C HETATM 273 CD HYP A 15 -0.532 -0.641 4.822 1.00 0.00 C HETATM 274 OD1 HYP A 15 -0.476 -3.019 5.223 1.00 0.00 O HETATM 0 HD23 HYP A 15 0.554 -0.692 4.743 1.00 0.00 H new HETATM 0 HD22 HYP A 15 -0.774 0.318 5.279 1.00 0.00 H new HETATM 0 HG HYP A 15 -0.956 -1.709 6.709 1.00 0.00 H new HETATM 0 HD1 HYP A 15 0.459 -3.023 5.515 1.00 0.00 H new HETATM 0 HB3 HYP A 15 -3.159 -1.117 5.696 1.00 0.00 H new HETATM 0 HB2 HYP A 15 -3.000 -2.820 5.317 1.00 0.00 H new HETATM 0 HA HYP A 15 -2.471 -2.359 2.988 1.00 0.00 H new ATOM 282 N SER A 16 -4.671 -1.455 2.661 1.00 0.00 N ATOM 283 CA SER A 16 -5.974 -0.892 2.349 1.00 0.00 C ATOM 284 C SER A 16 -7.056 -1.962 2.501 1.00 0.00 C ATOM 285 O SER A 16 -7.474 -2.631 1.552 1.00 0.00 O ATOM 286 CB SER A 16 -5.998 -0.310 0.935 1.00 0.00 C ATOM 287 OG SER A 16 -5.171 0.845 0.818 1.00 0.00 O ATOM 0 H SER A 16 -4.565 -2.441 2.423 1.00 0.00 H new ATOM 0 HA SER A 16 -6.173 -0.081 3.050 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.665 -1.068 0.226 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.022 -0.051 0.667 1.00 0.00 H new ATOM 0 HG SER A 16 -5.212 1.185 -0.100 1.00 0.00 H new HETATM 293 N HYP A 17 -7.536 -2.128 3.782 1.00 0.00 N HETATM 294 CA HYP A 17 -8.510 -3.170 4.159 1.00 0.00 C HETATM 295 C HYP A 17 -9.887 -3.106 3.453 1.00 0.00 C HETATM 296 O HYP A 17 -10.355 -2.024 3.104 1.00 0.00 O HETATM 297 CB HYP A 17 -8.680 -2.994 5.680 1.00 0.00 C HETATM 298 CG HYP A 17 -7.406 -2.269 6.119 1.00 0.00 C HETATM 299 CD HYP A 17 -7.172 -1.320 4.941 1.00 0.00 C HETATM 300 OD1 HYP A 17 -6.359 -3.224 6.179 1.00 0.00 O HETATM 0 HD23 HYP A 17 -6.135 -0.989 4.891 1.00 0.00 H new HETATM 0 HD22 HYP A 17 -7.789 -0.425 5.017 1.00 0.00 H new HETATM 0 HG HYP A 17 -7.462 -1.767 7.085 1.00 0.00 H new HETATM 0 HD1 HYP A 17 -5.529 -2.783 6.457 1.00 0.00 H new HETATM 0 HB3 HYP A 17 -9.571 -2.412 5.916 1.00 0.00 H new HETATM 0 HB2 HYP A 17 -8.784 -3.955 6.183 1.00 0.00 H new HETATM 0 HA HYP A 17 -8.127 -4.142 3.848 1.00 0.00 H new ATOM 308 N ASN A 18 -10.543 -4.256 3.416 1.00 0.00 N ATOM 309 CA ASN A 18 -11.915 -4.318 2.940 1.00 0.00 C ATOM 310 C ASN A 18 -12.847 -3.744 4.008 1.00 0.00 C ATOM 311 O ASN A 18 -13.601 -2.790 3.796 1.00 0.00 O ATOM 312 CB ASN A 18 -12.340 -5.764 2.671 1.00 0.00 C ATOM 313 CG ASN A 18 -12.806 -5.938 1.224 1.00 0.00 C ATOM 314 OD1 ASN A 18 -12.111 -5.606 0.277 1.00 0.00 O ATOM 315 ND2 ASN A 18 -14.016 -6.477 1.107 1.00 0.00 N ATOM 0 H ASN A 18 -10.151 -5.151 3.707 1.00 0.00 H new ATOM 0 HA ASN A 18 -11.977 -3.745 2.015 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -11.505 -6.436 2.871 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -13.144 -6.043 3.352 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -14.416 -6.636 0.182 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -14.544 -6.732 1.942 1.00 0.00 H new HETATM 322 N HYP A 19 -12.787 -4.370 5.234 1.00 0.00 N HETATM 323 CA HYP A 19 -13.671 -4.033 6.366 1.00 0.00 C HETATM 324 C HYP A 19 -13.744 -2.536 6.753 1.00 0.00 C HETATM 325 O HYP A 19 -12.834 -2.015 7.393 1.00 0.00 O HETATM 326 CB HYP A 19 -13.111 -4.861 7.539 1.00 0.00 C HETATM 327 CG HYP A 19 -12.339 -5.997 6.863 1.00 0.00 C HETATM 328 CD HYP A 19 -11.725 -5.274 5.661 1.00 0.00 C HETATM 329 OD1 HYP A 19 -13.279 -6.959 6.414 1.00 0.00 O HETATM 0 HD23 HYP A 19 -11.449 -5.972 4.870 1.00 0.00 H new HETATM 0 HD22 HYP A 19 -10.821 -4.731 5.937 1.00 0.00 H new HETATM 0 HG HYP A 19 -11.609 -6.507 7.492 1.00 0.00 H new HETATM 0 HD1 HYP A 19 -12.807 -7.697 5.975 1.00 0.00 H new HETATM 0 HB3 HYP A 19 -12.460 -4.261 8.175 1.00 0.00 H new HETATM 0 HB2 HYP A 19 -13.910 -5.245 8.173 1.00 0.00 H new HETATM 0 HA HYP A 19 -14.701 -4.260 6.092 1.00 0.00 H new ATOM 337 N ARG A 20 -14.900 -1.949 6.479 1.00 0.00 N ATOM 338 CA ARG A 20 -15.181 -0.599 6.935 1.00 0.00 C ATOM 339 C ARG A 20 -13.960 0.298 6.721 1.00 0.00 C ATOM 340 O ARG A 20 -13.562 1.035 7.621 1.00 0.00 O ATOM 341 CB ARG A 20 -15.562 -0.585 8.416 1.00 0.00 C ATOM 342 CG ARG A 20 -15.788 0.844 8.911 1.00 0.00 C ATOM 343 CD ARG A 20 -17.104 0.956 9.683 1.00 0.00 C ATOM 344 NE ARG A 20 -16.834 1.036 11.136 1.00 0.00 N ATOM 345 CZ ARG A 20 -17.707 1.507 12.037 1.00 0.00 C ATOM 346 NH1 ARG A 20 -18.911 1.942 11.641 1.00 0.00 N ATOM 347 NH2 ARG A 20 -17.375 1.542 13.335 1.00 0.00 N ATOM 0 H ARG A 20 -15.653 -2.384 5.946 1.00 0.00 H new ATOM 0 HA ARG A 20 -16.021 -0.221 6.353 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -16.467 -1.173 8.568 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -14.773 -1.056 9.002 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.960 1.146 9.552 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -15.801 1.529 8.063 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -17.652 1.840 9.357 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -17.735 0.093 9.469 1.00 0.00 H new ATOM 0 HE ARG A 20 -15.927 0.713 11.472 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -19.164 1.915 10.653 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -19.575 2.300 12.327 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -16.459 1.210 13.636 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -18.039 1.900 14.022 1.00 0.00 H new ATOM 361 N ASP A 21 -13.399 0.205 5.523 1.00 0.00 N ATOM 362 CA ASP A 21 -12.231 0.998 5.180 1.00 0.00 C ATOM 363 C ASP A 21 -12.668 2.208 4.352 1.00 0.00 C ATOM 364 O ASP A 21 -13.297 2.055 3.307 1.00 0.00 O ATOM 365 CB ASP A 21 -11.239 0.186 4.345 1.00 0.00 C ATOM 366 CG ASP A 21 -9.812 0.736 4.321 1.00 0.00 C ATOM 367 OD1 ASP A 21 -9.359 1.187 5.395 1.00 0.00 O ATOM 368 OD2 ASP A 21 -9.206 0.693 3.229 1.00 0.00 O ATOM 0 H ASP A 21 -13.732 -0.408 4.779 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.750 1.309 6.107 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.213 -0.834 4.729 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.608 0.131 3.321 1.00 0.00 H new ATOM 373 N LYS A 22 -12.316 3.384 4.850 1.00 0.00 N ATOM 374 CA LYS A 22 -12.663 4.620 4.169 1.00 0.00 C ATOM 375 C LYS A 22 -14.095 4.521 3.640 1.00 0.00 C ATOM 376 O LYS A 22 -14.438 5.155 2.644 1.00 0.00 O ATOM 377 CB LYS A 22 -11.629 4.945 3.089 1.00 0.00 C ATOM 378 CG LYS A 22 -11.716 3.950 1.930 1.00 0.00 C ATOM 379 CD LYS A 22 -10.826 2.733 2.184 1.00 0.00 C ATOM 380 CE LYS A 22 -9.651 2.698 1.204 1.00 0.00 C ATOM 381 NZ LYS A 22 -8.489 3.425 1.762 1.00 0.00 N ATOM 0 H LYS A 22 -11.794 3.507 5.717 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.637 5.459 4.865 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.792 5.957 2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.628 4.921 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.749 3.628 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.414 4.438 1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.450 2.760 3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.414 1.821 2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.375 1.665 0.995 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.947 3.147 0.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.701 3.392 1.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.752 4.416 1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.197 2.979 2.655 1.00 0.00 H new ATOM 395 N TRP A 23 -14.892 3.719 4.331 1.00 0.00 N ATOM 396 CA TRP A 23 -16.279 3.528 3.943 1.00 0.00 C ATOM 397 C TRP A 23 -17.032 4.830 4.224 1.00 0.00 C ATOM 398 O TRP A 23 -16.448 5.795 4.711 1.00 0.00 O ATOM 399 CB TRP A 23 -16.888 2.319 4.657 1.00 0.00 C ATOM 400 CG TRP A 23 -17.970 2.679 5.677 1.00 0.00 C ATOM 401 CD1 TRP A 23 -17.807 3.104 6.938 1.00 0.00 C ATOM 402 CD2 TRP A 23 -19.397 2.626 5.470 1.00 0.00 C ATOM 403 NE1 TRP A 23 -19.020 3.329 7.556 1.00 0.00 N ATOM 404 CE2 TRP A 23 -20.018 3.029 6.636 1.00 0.00 C ATOM 405 CE3 TRP A 23 -20.139 2.250 4.338 1.00 0.00 C ATOM 406 CZ2 TRP A 23 -21.409 3.095 6.781 1.00 0.00 C ATOM 407 CZ3 TRP A 23 -21.529 2.322 4.498 1.00 0.00 C ATOM 408 CH2 TRP A 23 -22.169 2.726 5.664 1.00 0.00 C ATOM 0 H TRP A 23 -14.604 3.194 5.157 1.00 0.00 H new ATOM 0 HA TRP A 23 -16.354 3.305 2.879 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -17.314 1.647 3.912 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -16.094 1.771 5.163 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -16.847 3.252 7.411 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -19.159 3.655 8.512 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -19.674 1.931 3.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -21.871 3.413 7.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -22.146 2.044 3.657 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -23.248 2.755 5.708 1.00 0.00 H new ATOM 419 N CYS A 24 -18.319 4.813 3.905 1.00 0.00 N ATOM 420 CA CYS A 24 -19.158 5.980 4.118 1.00 0.00 C ATOM 421 C CYS A 24 -20.613 5.577 3.868 1.00 0.00 C ATOM 422 O CYS A 24 -20.934 5.009 2.826 1.00 0.00 O ATOM 423 CB CYS A 24 -18.731 7.152 3.233 1.00 0.00 C ATOM 424 SG CYS A 24 -19.180 6.985 1.467 1.00 0.00 S ATOM 0 H CYS A 24 -18.800 4.010 3.501 1.00 0.00 H new ATOM 0 HA CYS A 24 -19.049 6.327 5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -19.180 8.065 3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -17.650 7.271 3.309 1.00 0.00 H new ATOM 429 N ARG A 25 -21.454 5.888 4.843 1.00 0.00 N ATOM 430 CA ARG A 25 -22.867 5.566 4.743 1.00 0.00 C ATOM 431 C ARG A 25 -23.546 6.471 3.713 1.00 0.00 C ATOM 432 O ARG A 25 -24.678 6.214 3.306 1.00 0.00 O ATOM 433 CB ARG A 25 -23.567 5.728 6.094 1.00 0.00 C ATOM 434 CG ARG A 25 -24.608 4.627 6.309 1.00 0.00 C ATOM 435 CD ARG A 25 -25.925 5.211 6.824 1.00 0.00 C ATOM 436 NE ARG A 25 -25.702 5.903 8.114 1.00 0.00 N ATOM 437 CZ ARG A 25 -25.558 7.229 8.239 1.00 0.00 C ATOM 438 NH1 ARG A 25 -25.612 8.014 7.155 1.00 0.00 N ATOM 439 NH2 ARG A 25 -25.359 7.769 9.449 1.00 0.00 N ATOM 0 H ARG A 25 -21.184 6.360 5.706 1.00 0.00 H new ATOM 0 HA ARG A 25 -22.948 4.526 4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -22.829 5.697 6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -24.050 6.704 6.143 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -24.782 4.098 5.372 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -24.227 3.895 7.022 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -26.333 5.909 6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -26.660 4.416 6.951 1.00 0.00 H new ATOM 0 HE ARG A 25 -25.655 5.335 8.960 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -25.763 7.602 6.234 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -25.502 9.024 7.250 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -25.317 7.171 10.274 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -25.249 8.779 9.545 1.00 0.00 H new ATOM 453 N LEU A 26 -22.826 7.512 3.321 1.00 0.00 N ATOM 454 CA LEU A 26 -23.344 8.456 2.345 1.00 0.00 C ATOM 455 C LEU A 26 -22.475 8.413 1.087 1.00 0.00 C ATOM 456 O LEU A 26 -21.851 7.393 0.794 1.00 0.00 O ATOM 457 CB LEU A 26 -23.465 9.851 2.963 1.00 0.00 C ATOM 458 CG LEU A 26 -23.965 9.904 4.407 1.00 0.00 C ATOM 459 CD1 LEU A 26 -22.799 10.061 5.386 1.00 0.00 C ATOM 460 CD2 LEU A 26 -25.014 11.004 4.583 1.00 0.00 C ATOM 0 H LEU A 26 -21.888 7.723 3.662 1.00 0.00 H new ATOM 0 HA LEU A 26 -24.353 8.177 2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -22.488 10.332 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -24.139 10.443 2.344 1.00 0.00 H new ATOM 0 HG LEU A 26 -24.451 8.956 4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -23.182 10.096 6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -22.120 9.214 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -22.263 10.985 5.168 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -25.353 11.021 5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -24.575 11.969 4.329 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -25.862 10.807 3.927 1.00 0.00 H new ATOM 472 N ASN A 27 -22.460 9.531 0.377 1.00 0.00 N ATOM 473 CA ASN A 27 -21.678 9.634 -0.842 1.00 0.00 C ATOM 474 C ASN A 27 -20.312 10.242 -0.517 1.00 0.00 C ATOM 475 O ASN A 27 -20.227 11.233 0.208 1.00 0.00 O ATOM 476 CB ASN A 27 -22.367 10.539 -1.865 1.00 0.00 C ATOM 477 CG ASN A 27 -21.630 10.513 -3.205 1.00 0.00 C ATOM 478 OD1 ASN A 27 -20.732 9.720 -3.434 1.00 0.00 O ATOM 479 ND2 ASN A 27 -22.059 11.423 -4.076 1.00 0.00 N ATOM 0 H ASN A 27 -22.978 10.374 0.623 1.00 0.00 H new ATOM 0 HA ASN A 27 -21.573 8.633 -1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -23.398 10.215 -2.007 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -22.404 11.560 -1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -21.631 11.486 -5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -22.816 12.057 -3.820 1.00 0.00 H new ATOM 486 N LEU A 28 -19.278 9.624 -1.068 1.00 0.00 N ATOM 487 CA LEU A 28 -17.921 10.092 -0.846 1.00 0.00 C ATOM 488 C LEU A 28 -17.615 11.236 -1.815 1.00 0.00 C ATOM 489 O LEU A 28 -18.510 11.734 -2.496 1.00 0.00 O ATOM 490 CB LEU A 28 -16.931 8.929 -0.936 1.00 0.00 C ATOM 491 CG LEU A 28 -15.887 8.849 0.181 1.00 0.00 C ATOM 492 CD1 LEU A 28 -16.488 9.268 1.524 1.00 0.00 C ATOM 493 CD2 LEU A 28 -15.259 7.455 0.245 1.00 0.00 C ATOM 0 H LEU A 28 -19.353 8.803 -1.668 1.00 0.00 H new ATOM 0 HA LEU A 28 -17.817 10.492 0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -17.496 7.997 -0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -16.409 8.995 -1.890 1.00 0.00 H new ATOM 0 HG LEU A 28 -15.087 9.553 -0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.726 9.202 2.300 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.849 10.294 1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -17.318 8.607 1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -14.521 7.425 1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -16.035 6.715 0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.773 7.231 -0.704 1.00 0.00 H new ATOM 505 N GLY A 29 -16.347 11.620 -1.847 1.00 0.00 N ATOM 506 CA GLY A 29 -15.912 12.695 -2.721 1.00 0.00 C ATOM 507 C GLY A 29 -15.559 13.947 -1.916 1.00 0.00 C ATOM 508 O GLY A 29 -14.612 14.005 -1.129 1.00 0.00 O ATOM 0 H GLY A 29 -15.607 11.205 -1.281 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -15.045 12.372 -3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -16.701 12.929 -3.436 1.00 0.00 H new ATOM 512 N PRO A 30 -16.366 15.007 -2.126 1.00 0.00 N ATOM 513 CA PRO A 30 -16.073 16.346 -1.551 1.00 0.00 C ATOM 514 C PRO A 30 -15.786 16.428 -0.012 1.00 0.00 C ATOM 515 O PRO A 30 -16.586 17.129 0.605 1.00 0.00 O ATOM 516 CB PRO A 30 -17.312 17.140 -2.023 1.00 0.00 C ATOM 517 CG PRO A 30 -18.433 16.106 -2.199 1.00 0.00 C ATOM 518 CD PRO A 30 -17.716 14.847 -2.692 1.00 0.00 C ATOM 0 HA PRO A 30 -15.115 16.739 -1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -17.592 17.898 -1.292 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -17.109 17.660 -2.960 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -18.956 15.923 -1.260 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -19.178 16.446 -2.918 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -18.200 13.938 -2.335 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -17.696 14.791 -3.780 1.00 0.00 H new ATOM 526 N ALA A 31 -14.763 15.791 0.540 1.00 0.00 N ATOM 527 CA ALA A 31 -14.508 15.883 1.968 1.00 0.00 C ATOM 528 C ALA A 31 -13.803 14.610 2.439 1.00 0.00 C ATOM 529 O ALA A 31 -13.191 14.592 3.506 1.00 0.00 O ATOM 530 CB ALA A 31 -15.824 16.130 2.708 1.00 0.00 C ATOM 0 H ALA A 31 -14.102 15.210 0.025 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.850 16.724 2.187 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.632 16.199 3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -16.269 17.062 2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -16.510 15.306 2.515 1.00 0.00 H new ATOM 536 N TRP A 32 -13.912 13.574 1.620 1.00 0.00 N ATOM 537 CA TRP A 32 -13.293 12.299 1.940 1.00 0.00 C ATOM 538 C TRP A 32 -12.311 11.956 0.818 1.00 0.00 C ATOM 539 O TRP A 32 -11.671 12.843 0.255 1.00 0.00 O ATOM 540 CB TRP A 32 -14.351 11.216 2.159 1.00 0.00 C ATOM 541 CG TRP A 32 -13.904 10.089 3.094 1.00 0.00 C ATOM 542 CD1 TRP A 32 -13.599 8.824 2.775 1.00 0.00 C ATOM 543 CD2 TRP A 32 -13.722 10.180 4.523 1.00 0.00 C ATOM 544 NE1 TRP A 32 -13.237 8.095 3.889 1.00 0.00 N ATOM 545 CE2 TRP A 32 -13.313 8.945 4.985 1.00 0.00 C ATOM 546 CE3 TRP A 32 -13.897 11.268 5.395 1.00 0.00 C ATOM 547 CZ2 TRP A 32 -13.045 8.683 6.335 1.00 0.00 C ATOM 548 CZ3 TRP A 32 -13.625 10.989 6.741 1.00 0.00 C ATOM 549 CH2 TRP A 32 -13.213 9.752 7.222 1.00 0.00 C ATOM 0 H TRP A 32 -14.420 13.592 0.736 1.00 0.00 H new ATOM 0 HA TRP A 32 -12.742 12.362 2.878 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -15.250 11.678 2.567 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -14.623 10.788 1.194 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -13.632 8.425 1.772 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -12.964 7.112 3.905 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -14.216 12.242 5.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -12.726 7.708 6.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -13.744 11.791 7.454 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -13.023 9.616 8.276 1.00 0.00 H new ATOM 560 N GLY A 33 -12.224 10.666 0.526 1.00 0.00 N ATOM 561 CA GLY A 33 -11.330 10.195 -0.519 1.00 0.00 C ATOM 562 C GLY A 33 -10.996 8.714 -0.328 1.00 0.00 C ATOM 563 O GLY A 33 -10.567 8.305 0.750 1.00 0.00 O ATOM 0 H GLY A 33 -12.757 9.933 0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.794 10.344 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.412 10.783 -0.510 1.00 0.00 H new ATOM 567 N GLY A 34 -11.204 7.951 -1.391 1.00 0.00 N ATOM 568 CA GLY A 34 -10.930 6.525 -1.353 1.00 0.00 C ATOM 569 C GLY A 34 -11.913 5.754 -2.237 1.00 0.00 C ATOM 570 O GLY A 34 -12.095 6.088 -3.406 1.00 0.00 O ATOM 0 H GLY A 34 -11.559 8.294 -2.284 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.910 6.338 -1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.999 6.165 -0.326 1.00 0.00 H new ATOM 574 N ARG A 35 -12.520 4.737 -1.643 1.00 0.00 N ATOM 575 CA ARG A 35 -13.480 3.917 -2.363 1.00 0.00 C ATOM 576 C ARG A 35 -14.644 3.535 -1.446 1.00 0.00 C ATOM 577 O ARG A 35 -14.504 2.662 -0.590 1.00 0.00 O ATOM 578 CB ARG A 35 -12.823 2.643 -2.898 1.00 0.00 C ATOM 579 CG ARG A 35 -12.400 2.817 -4.359 1.00 0.00 C ATOM 580 CD ARG A 35 -13.429 2.195 -5.305 1.00 0.00 C ATOM 581 NE ARG A 35 -12.858 2.076 -6.665 1.00 0.00 N ATOM 582 CZ ARG A 35 -13.591 1.981 -7.783 1.00 0.00 C ATOM 583 NH1 ARG A 35 -14.929 1.990 -7.708 1.00 0.00 N ATOM 584 NH2 ARG A 35 -12.987 1.876 -8.974 1.00 0.00 N ATOM 0 H ARG A 35 -12.366 4.462 -0.673 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.852 4.502 -3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.952 2.396 -2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -13.518 1.808 -2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -12.287 3.877 -4.585 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.427 2.352 -4.518 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -13.725 1.212 -4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -14.329 2.809 -5.332 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.842 2.066 -6.757 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -15.388 2.069 -6.801 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.488 1.918 -8.558 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.969 1.868 -9.030 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.545 1.804 -9.824 1.00 0.00 H new ATOM 598 N CYS A 36 -15.765 4.208 -1.655 1.00 0.00 N ATOM 599 CA CYS A 36 -16.953 3.950 -0.857 1.00 0.00 C ATOM 600 C CYS A 36 -18.079 3.520 -1.799 1.00 0.00 C ATOM 601 O CYS A 36 -18.148 2.360 -2.201 1.00 0.00 O ATOM 602 CB CYS A 36 -17.344 5.167 -0.017 1.00 0.00 C ATOM 603 SG CYS A 36 -18.839 4.938 1.015 1.00 0.00 S ATOM 0 H CYS A 36 -15.877 4.932 -2.365 1.00 0.00 H new ATOM 0 HA CYS A 36 -16.751 3.150 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -16.508 5.427 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.506 6.014 -0.683 1.00 0.00 H new TER 608 CYS A 36