USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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+ 148:sc= -0.242 (180deg=-1.72!) USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00116) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0.23 (180deg=0.188) USER MOD Single : A 12 ASN : amide:sc= -0.387 K(o=-0.39,f=-2.7!) USER MOD Single : A 14 HIS : no HD1:sc= -0.135 X(o=-0.13,f=-0.3) USER MOD Single : A 25 LYS NZ :NH3+ -122:sc= -0.158 (180deg=-1.08) USER MOD Single : A 29 SER OG : rot 180:sc= -0.309 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.381 -5.418 13.680 1.00 1.00 N ATOM 2 CA GLU A 1 -8.429 -4.313 13.974 1.00 1.00 C ATOM 3 C GLU A 1 -8.501 -3.223 12.911 1.00 1.00 C ATOM 4 O GLU A 1 -9.002 -3.446 11.810 1.00 1.00 O ATOM 5 CB GLU A 1 -7.011 -4.881 14.050 1.00 1.00 C ATOM 6 CG GLU A 1 -6.704 -5.877 12.962 1.00 1.00 C ATOM 7 CD GLU A 1 -5.501 -5.490 12.126 1.00 1.00 C ATOM 8 OE1 GLU A 1 -4.361 -5.740 12.571 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.697 -4.932 11.026 1.00 1.00 O ATOM 0 H1 GLU A 1 -8.986 -6.317 14.023 1.00 1.00 H new ATOM 0 H2 GLU A 1 -10.286 -5.233 14.158 1.00 1.00 H new ATOM 0 H3 GLU A 1 -9.537 -5.478 12.654 1.00 1.00 H new ATOM 0 HA GLU A 1 -8.700 -3.862 14.929 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.296 -4.060 13.993 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -6.871 -5.359 15.020 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.528 -6.854 13.411 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.574 -5.977 12.313 1.00 1.00 H new ATOM 18 N ASP A 2 -7.991 -2.043 13.248 1.00 1.00 N ATOM 19 CA ASP A 2 -7.996 -0.914 12.324 1.00 1.00 C ATOM 20 C ASP A 2 -7.251 -1.258 11.040 1.00 1.00 C ATOM 21 O ASP A 2 -6.086 -1.660 11.075 1.00 1.00 O ATOM 22 CB ASP A 2 -7.357 0.303 12.979 1.00 1.00 C ATOM 23 CG ASP A 2 -7.638 1.582 12.212 1.00 1.00 C ATOM 24 OD1 ASP A 2 -8.613 1.604 11.431 1.00 1.00 O ATOM 25 OD2 ASP A 2 -6.884 2.559 12.394 1.00 1.00 O ATOM 0 H ASP A 2 -7.569 -1.843 14.155 1.00 1.00 H new ATOM 0 HA ASP A 2 -9.032 -0.686 12.073 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -7.731 0.403 13.998 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.280 0.152 13.048 1.00 1.00 H new ATOM 30 N CYS A 3 -7.926 -1.097 9.905 1.00 1.00 N ATOM 31 CA CYS A 3 -7.320 -1.389 8.610 1.00 1.00 C ATOM 32 C CYS A 3 -6.183 -0.426 8.318 1.00 1.00 C ATOM 33 O CYS A 3 -6.220 0.731 8.734 1.00 1.00 O ATOM 34 CB CYS A 3 -8.370 -1.315 7.502 1.00 1.00 C ATOM 35 SG CYS A 3 -9.391 -2.814 7.354 1.00 1.00 S ATOM 0 H CYS A 3 -8.890 -0.767 9.856 1.00 1.00 H new ATOM 0 HA CYS A 3 -6.915 -2.400 8.644 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.021 -0.461 7.688 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.869 -1.133 6.551 1.00 1.00 H new ATOM 40 N ILE A 4 -5.170 -0.899 7.605 1.00 1.00 N ATOM 41 CA ILE A 4 -4.021 -0.078 7.267 1.00 1.00 C ATOM 42 C ILE A 4 -4.392 1.000 6.248 1.00 1.00 C ATOM 43 O ILE A 4 -5.175 0.751 5.330 1.00 1.00 O ATOM 44 CB ILE A 4 -2.859 -0.918 6.714 1.00 1.00 C ATOM 45 CG1 ILE A 4 -3.214 -1.493 5.339 1.00 1.00 C ATOM 46 CG2 ILE A 4 -2.515 -2.036 7.688 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.693 -0.660 4.187 1.00 1.00 C ATOM 0 H ILE A 4 -5.123 -1.854 7.249 1.00 1.00 H new ATOM 0 HA ILE A 4 -3.697 0.397 8.193 1.00 1.00 H new ATOM 0 HB ILE A 4 -1.988 -0.274 6.597 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.810 -2.502 5.260 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -4.298 -1.576 5.257 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.691 -2.626 7.288 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.222 -1.607 8.646 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -3.385 -2.677 7.828 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.980 -1.124 3.243 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.117 0.343 4.242 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.606 -0.598 4.245 1.00 1.00 H new ATOM 59 N PRO A 5 -3.830 2.214 6.389 1.00 1.00 N ATOM 60 CA PRO A 5 -4.105 3.320 5.471 1.00 1.00 C ATOM 61 C PRO A 5 -3.525 3.067 4.084 1.00 1.00 C ATOM 62 O PRO A 5 -2.418 2.546 3.950 1.00 1.00 O ATOM 63 CB PRO A 5 -3.422 4.531 6.121 1.00 1.00 C ATOM 64 CG PRO A 5 -3.025 4.096 7.490 1.00 1.00 C ATOM 65 CD PRO A 5 -2.885 2.605 7.442 1.00 1.00 C ATOM 0 HA PRO A 5 -5.176 3.460 5.322 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -2.552 4.844 5.544 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -4.099 5.384 6.164 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -2.087 4.564 7.788 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.776 4.391 8.223 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -1.866 2.304 7.201 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -3.135 2.146 8.398 1.00 1.00 H new ATOM 73 N LYS A 6 -4.277 3.440 3.056 1.00 1.00 N ATOM 74 CA LYS A 6 -3.835 3.253 1.682 1.00 1.00 C ATOM 75 C LYS A 6 -2.709 4.224 1.335 1.00 1.00 C ATOM 76 O LYS A 6 -2.499 5.218 2.026 1.00 1.00 O ATOM 77 CB LYS A 6 -5.007 3.444 0.716 1.00 1.00 C ATOM 78 CG LYS A 6 -5.454 4.891 0.578 1.00 1.00 C ATOM 79 CD LYS A 6 -6.624 5.024 -0.378 1.00 1.00 C ATOM 80 CE LYS A 6 -7.913 4.506 0.230 1.00 1.00 C ATOM 81 NZ LYS A 6 -8.497 5.477 1.196 1.00 1.00 N ATOM 0 H LYS A 6 -5.196 3.874 3.149 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.455 2.236 1.584 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -4.723 3.065 -0.266 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.850 2.843 1.058 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.736 5.280 1.556 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -4.621 5.497 0.222 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -6.749 6.071 -0.656 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -6.408 4.474 -1.294 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -8.633 4.304 -0.563 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -7.722 3.560 0.736 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.386 5.095 1.578 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -7.827 5.638 1.975 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.687 6.377 0.711 1.00 1.00 H new ATOM 95 N TRP A 7 -1.995 3.926 0.258 1.00 1.00 N ATOM 96 CA TRP A 7 -0.896 4.773 -0.184 1.00 1.00 C ATOM 97 C TRP A 7 0.178 4.883 0.883 1.00 1.00 C ATOM 98 O TRP A 7 0.852 5.907 0.994 1.00 1.00 O ATOM 99 CB TRP A 7 -1.414 6.165 -0.546 1.00 1.00 C ATOM 100 CG TRP A 7 -2.385 6.167 -1.690 1.00 1.00 C ATOM 101 CD1 TRP A 7 -3.067 5.095 -2.190 1.00 1.00 C ATOM 102 CD2 TRP A 7 -2.778 7.297 -2.476 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.862 5.491 -3.241 1.00 1.00 N ATOM 104 CE2 TRP A 7 -3.703 6.838 -3.434 1.00 1.00 C ATOM 105 CE3 TRP A 7 -2.440 8.654 -2.462 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -4.291 7.688 -4.367 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -3.025 9.495 -3.390 1.00 1.00 C ATOM 108 CH2 TRP A 7 -3.942 9.011 -4.331 1.00 1.00 C ATOM 0 H TRP A 7 -2.157 3.105 -0.325 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.453 4.312 -1.067 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -1.895 6.603 0.329 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -0.568 6.804 -0.798 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -2.993 4.085 -1.816 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -4.470 4.881 -3.787 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -1.735 9.038 -1.739 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -4.998 7.316 -5.094 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -2.770 10.544 -3.389 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -4.382 9.695 -5.042 1.00 1.00 H new ATOM 119 N LYS A 8 0.339 3.823 1.667 1.00 1.00 N ATOM 120 CA LYS A 8 1.340 3.803 2.728 1.00 1.00 C ATOM 121 C LYS A 8 2.340 2.669 2.500 1.00 1.00 C ATOM 122 O LYS A 8 1.990 1.619 1.959 1.00 1.00 O ATOM 123 CB LYS A 8 0.655 3.671 4.097 1.00 1.00 C ATOM 124 CG LYS A 8 1.414 2.817 5.106 1.00 1.00 C ATOM 125 CD LYS A 8 1.098 1.339 4.925 1.00 1.00 C ATOM 126 CE LYS A 8 0.533 0.729 6.198 1.00 1.00 C ATOM 127 NZ LYS A 8 0.641 -0.751 6.197 1.00 1.00 N ATOM 0 H LYS A 8 -0.210 2.967 1.588 1.00 1.00 H new ATOM 0 HA LYS A 8 1.892 4.743 2.711 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.515 4.667 4.516 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -0.337 3.244 3.953 1.00 1.00 H new ATOM 0 HG2 LYS A 8 2.486 2.979 4.990 1.00 1.00 H new ATOM 0 HG3 LYS A 8 1.152 3.126 6.118 1.00 1.00 H new ATOM 0 HD2 LYS A 8 0.382 1.216 4.113 1.00 1.00 H new ATOM 0 HD3 LYS A 8 2.003 0.805 4.635 1.00 1.00 H new ATOM 0 HE2 LYS A 8 1.065 1.131 7.060 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -0.513 1.017 6.305 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 0.071 -1.141 6.974 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 0.293 -1.124 5.291 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 1.636 -1.027 6.325 1.00 1.00 H new ATOM 141 N GLY A 9 3.583 2.893 2.912 1.00 1.00 N ATOM 142 CA GLY A 9 4.620 1.892 2.742 1.00 1.00 C ATOM 143 C GLY A 9 4.441 0.697 3.659 1.00 1.00 C ATOM 144 O GLY A 9 4.139 0.854 4.840 1.00 1.00 O ATOM 0 H GLY A 9 3.892 3.754 3.363 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.624 1.552 1.706 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.592 2.347 2.932 1.00 1.00 H new ATOM 148 N CYS A 10 4.635 -0.494 3.112 1.00 1.00 N ATOM 149 CA CYS A 10 4.497 -1.720 3.892 1.00 1.00 C ATOM 150 C CYS A 10 5.845 -2.172 4.443 1.00 1.00 C ATOM 151 O CYS A 10 6.061 -3.361 4.678 1.00 1.00 O ATOM 152 CB CYS A 10 3.888 -2.842 3.041 1.00 1.00 C ATOM 153 SG CYS A 10 2.721 -2.280 1.758 1.00 1.00 S ATOM 0 H CYS A 10 4.888 -0.640 2.135 1.00 1.00 H new ATOM 0 HA CYS A 10 3.830 -1.505 4.727 1.00 1.00 H new ATOM 0 HB2 CYS A 10 4.696 -3.394 2.561 1.00 1.00 H new ATOM 0 HB3 CYS A 10 3.373 -3.540 3.700 1.00 1.00 H new ATOM 158 N VAL A 11 6.749 -1.220 4.652 1.00 1.00 N ATOM 159 CA VAL A 11 8.074 -1.527 5.179 1.00 1.00 C ATOM 160 C VAL A 11 7.989 -2.010 6.625 1.00 1.00 C ATOM 161 O VAL A 11 8.401 -1.309 7.550 1.00 1.00 O ATOM 162 CB VAL A 11 9.009 -0.305 5.102 1.00 1.00 C ATOM 163 CG1 VAL A 11 8.436 0.855 5.901 1.00 1.00 C ATOM 164 CG2 VAL A 11 10.408 -0.659 5.589 1.00 1.00 C ATOM 0 H VAL A 11 6.588 -0.230 4.465 1.00 1.00 H new ATOM 0 HA VAL A 11 8.487 -2.322 4.559 1.00 1.00 H new ATOM 0 HB VAL A 11 9.085 0.001 4.059 1.00 1.00 H new ATOM 0 HG11 VAL A 11 9.109 1.710 5.836 1.00 1.00 H new ATOM 0 HG12 VAL A 11 7.462 1.129 5.497 1.00 1.00 H new ATOM 0 HG13 VAL A 11 8.326 0.559 6.944 1.00 1.00 H new ATOM 0 HG21 VAL A 11 11.049 0.220 5.525 1.00 1.00 H new ATOM 0 HG22 VAL A 11 10.358 -0.997 6.624 1.00 1.00 H new ATOM 0 HG23 VAL A 11 10.819 -1.454 4.967 1.00 1.00 H new ATOM 174 N ASN A 12 7.454 -3.211 6.811 1.00 1.00 N ATOM 175 CA ASN A 12 7.315 -3.789 8.142 1.00 1.00 C ATOM 176 C ASN A 12 6.736 -5.197 8.066 1.00 1.00 C ATOM 177 O ASN A 12 7.434 -6.179 8.318 1.00 1.00 O ATOM 178 CB ASN A 12 6.424 -2.904 9.016 1.00 1.00 C ATOM 179 CG ASN A 12 6.318 -3.414 10.441 1.00 1.00 C ATOM 180 OD1 ASN A 12 6.897 -4.444 10.788 1.00 1.00 O ATOM 181 ND2 ASN A 12 5.577 -2.692 11.276 1.00 1.00 N ATOM 0 H ASN A 12 7.109 -3.804 6.056 1.00 1.00 H new ATOM 0 HA ASN A 12 8.307 -3.848 8.590 1.00 1.00 H new ATOM 0 HB2 ASN A 12 6.822 -1.889 9.025 1.00 1.00 H new ATOM 0 HB3 ASN A 12 5.428 -2.851 8.577 1.00 1.00 H new ATOM 0 HD21 ASN A 12 5.471 -2.985 12.247 1.00 1.00 H new ATOM 0 HD22 ASN A 12 5.115 -1.845 10.945 1.00 1.00 H new ATOM 188 N ARG A 13 5.458 -5.290 7.716 1.00 1.00 N ATOM 189 CA ARG A 13 4.786 -6.579 7.606 1.00 1.00 C ATOM 190 C ARG A 13 4.786 -7.086 6.161 1.00 1.00 C ATOM 191 O ARG A 13 4.423 -8.233 5.900 1.00 1.00 O ATOM 192 CB ARG A 13 3.353 -6.478 8.136 1.00 1.00 C ATOM 193 CG ARG A 13 3.275 -6.016 9.585 1.00 1.00 C ATOM 194 CD ARG A 13 3.528 -7.144 10.566 1.00 1.00 C ATOM 195 NE ARG A 13 2.917 -8.360 10.166 1.00 1.00 N ATOM 196 CZ ARG A 13 2.047 -9.024 10.894 1.00 1.00 C ATOM 197 NH1 ARG A 13 1.455 -8.479 11.950 1.00 1.00 N ATOM 198 NH2 ARG A 13 1.771 -10.236 10.528 1.00 1.00 N ATOM 0 H ARG A 13 4.866 -4.487 7.503 1.00 1.00 H new ATOM 0 HA ARG A 13 5.337 -7.298 8.212 1.00 1.00 H new ATOM 0 HB2 ARG A 13 2.790 -5.785 7.511 1.00 1.00 H new ATOM 0 HB3 ARG A 13 2.871 -7.451 8.046 1.00 1.00 H new ATOM 0 HG2 ARG A 13 4.005 -5.224 9.751 1.00 1.00 H new ATOM 0 HG3 ARG A 13 2.291 -5.587 9.774 1.00 1.00 H new ATOM 0 HD2 ARG A 13 4.602 -7.298 10.669 1.00 1.00 H new ATOM 0 HD3 ARG A 13 3.152 -6.858 11.548 1.00 1.00 H new ATOM 0 HE ARG A 13 3.169 -8.744 9.255 1.00 1.00 H new ATOM 0 HH11 ARG A 13 1.671 -7.518 12.217 1.00 1.00 H new ATOM 0 HH12 ARG A 13 0.784 -9.021 12.495 1.00 1.00 H new ATOM 0 HH21 ARG A 13 2.223 -10.636 9.706 1.00 1.00 H new ATOM 0 HH22 ARG A 13 1.102 -10.790 11.062 1.00 1.00 H new ATOM 212 N HIS A 14 5.197 -6.229 5.224 1.00 1.00 N ATOM 213 CA HIS A 14 5.243 -6.598 3.814 1.00 1.00 C ATOM 214 C HIS A 14 3.895 -7.133 3.350 1.00 1.00 C ATOM 215 O HIS A 14 3.607 -8.322 3.474 1.00 1.00 O ATOM 216 CB HIS A 14 6.339 -7.637 3.575 1.00 1.00 C ATOM 217 CG HIS A 14 7.448 -7.137 2.700 1.00 1.00 C ATOM 218 ND1 HIS A 14 7.956 -5.859 2.795 1.00 1.00 N ATOM 219 CD2 HIS A 14 8.144 -7.745 1.712 1.00 1.00 C ATOM 220 CE1 HIS A 14 8.916 -5.703 1.900 1.00 1.00 C ATOM 221 NE2 HIS A 14 9.049 -6.833 1.232 1.00 1.00 N ATOM 0 H HIS A 14 5.502 -5.276 5.420 1.00 1.00 H new ATOM 0 HA HIS A 14 5.473 -5.705 3.233 1.00 1.00 H new ATOM 0 HB2 HIS A 14 6.753 -7.945 4.535 1.00 1.00 H new ATOM 0 HB3 HIS A 14 5.897 -8.523 3.119 1.00 1.00 H new ATOM 0 HD2 HIS A 14 8.012 -8.759 1.366 1.00 1.00 H new ATOM 0 HE1 HIS A 14 9.493 -4.804 1.742 1.00 1.00 H new ATOM 0 HE2 HIS A 14 9.717 -7.001 0.480 1.00 1.00 H new ATOM 230 N GLY A 15 3.068 -6.237 2.828 1.00 1.00 N ATOM 231 CA GLY A 15 1.749 -6.625 2.370 1.00 1.00 C ATOM 232 C GLY A 15 0.754 -6.631 3.508 1.00 1.00 C ATOM 233 O GLY A 15 0.020 -7.600 3.706 1.00 1.00 O ATOM 0 H GLY A 15 3.288 -5.248 2.714 1.00 1.00 H new ATOM 0 HA2 GLY A 15 1.414 -5.937 1.594 1.00 1.00 H new ATOM 0 HA3 GLY A 15 1.795 -7.616 1.919 1.00 1.00 H new ATOM 237 N ASP A 16 0.750 -5.545 4.269 1.00 1.00 N ATOM 238 CA ASP A 16 -0.129 -5.401 5.410 1.00 1.00 C ATOM 239 C ASP A 16 -1.472 -4.807 5.000 1.00 1.00 C ATOM 240 O ASP A 16 -2.316 -4.523 5.850 1.00 1.00 O ATOM 241 CB ASP A 16 0.534 -4.510 6.471 1.00 1.00 C ATOM 242 CG ASP A 16 1.941 -4.056 6.110 1.00 1.00 C ATOM 243 OD1 ASP A 16 2.726 -4.885 5.601 1.00 1.00 O ATOM 244 OD2 ASP A 16 2.258 -2.869 6.336 1.00 1.00 O ATOM 0 H ASP A 16 1.358 -4.742 4.109 1.00 1.00 H new ATOM 0 HA ASP A 16 -0.309 -6.392 5.827 1.00 1.00 H new ATOM 0 HB2 ASP A 16 -0.090 -3.631 6.633 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.570 -5.053 7.415 1.00 1.00 H new ATOM 249 N CYS A 17 -1.666 -4.624 3.695 1.00 1.00 N ATOM 250 CA CYS A 17 -2.908 -4.058 3.166 1.00 1.00 C ATOM 251 C CYS A 17 -4.139 -4.692 3.810 1.00 1.00 C ATOM 252 O CYS A 17 -4.195 -5.904 4.009 1.00 1.00 O ATOM 253 CB CYS A 17 -2.966 -4.253 1.650 1.00 1.00 C ATOM 254 SG CYS A 17 -1.520 -3.609 0.745 1.00 1.00 S ATOM 0 H CYS A 17 -0.977 -4.860 2.981 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.913 -2.994 3.404 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -3.066 -5.317 1.438 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.863 -3.766 1.268 1.00 1.00 H new ATOM 259 N CYS A 18 -5.132 -3.859 4.118 1.00 1.00 N ATOM 260 CA CYS A 18 -6.369 -4.342 4.726 1.00 1.00 C ATOM 261 C CYS A 18 -7.182 -5.149 3.711 1.00 1.00 C ATOM 262 O CYS A 18 -7.114 -6.376 3.678 1.00 1.00 O ATOM 263 CB CYS A 18 -7.190 -3.168 5.273 1.00 1.00 C ATOM 264 SG CYS A 18 -8.972 -3.508 5.493 1.00 1.00 S ATOM 0 H CYS A 18 -5.104 -2.852 3.957 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.116 -4.998 5.559 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.771 -2.868 6.234 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.078 -2.320 4.598 1.00 1.00 H new ATOM 269 N GLU A 19 -7.950 -4.443 2.884 1.00 1.00 N ATOM 270 CA GLU A 19 -8.773 -5.079 1.864 1.00 1.00 C ATOM 271 C GLU A 19 -7.899 -5.800 0.841 1.00 1.00 C ATOM 272 O GLU A 19 -6.784 -6.220 1.157 1.00 1.00 O ATOM 273 CB GLU A 19 -9.652 -4.027 1.178 1.00 1.00 C ATOM 274 CG GLU A 19 -10.319 -3.064 2.148 1.00 1.00 C ATOM 275 CD GLU A 19 -11.467 -2.302 1.515 1.00 1.00 C ATOM 276 OE1 GLU A 19 -11.208 -1.262 0.875 1.00 1.00 O ATOM 277 OE2 GLU A 19 -12.624 -2.745 1.663 1.00 1.00 O ATOM 0 H GLU A 19 -8.018 -3.425 2.903 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.416 -5.820 2.340 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.042 -3.458 0.476 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.421 -4.533 0.595 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.688 -3.620 3.010 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -9.578 -2.356 2.519 1.00 1.00 H new ATOM 284 N GLY A 20 -8.404 -5.944 -0.380 1.00 1.00 N ATOM 285 CA GLY A 20 -7.650 -6.615 -1.414 1.00 1.00 C ATOM 286 C GLY A 20 -6.530 -5.760 -1.989 1.00 1.00 C ATOM 287 O GLY A 20 -6.025 -6.050 -3.074 1.00 1.00 O ATOM 0 H GLY A 20 -9.322 -5.607 -0.668 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.226 -7.533 -1.008 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.326 -6.905 -2.218 1.00 1.00 H new ATOM 291 N LEU A 21 -6.139 -4.711 -1.271 1.00 1.00 N ATOM 292 CA LEU A 21 -5.078 -3.830 -1.722 1.00 1.00 C ATOM 293 C LEU A 21 -3.731 -4.545 -1.671 1.00 1.00 C ATOM 294 O LEU A 21 -3.480 -5.354 -0.775 1.00 1.00 O ATOM 295 CB LEU A 21 -5.029 -2.566 -0.861 1.00 1.00 C ATOM 296 CG LEU A 21 -6.289 -2.238 -0.060 1.00 1.00 C ATOM 297 CD1 LEU A 21 -6.123 -2.664 1.389 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.605 -0.751 -0.145 1.00 1.00 C ATOM 0 H LEU A 21 -6.546 -4.454 -0.372 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.287 -3.546 -2.753 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.196 -2.660 -0.164 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.807 -1.719 -1.510 1.00 1.00 H new ATOM 0 HG LEU A 21 -7.124 -2.792 -0.490 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.029 -2.423 1.945 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.944 -3.738 1.434 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -5.277 -2.136 1.829 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.505 -0.537 0.431 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.770 -0.178 0.259 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.766 -0.472 -1.186 1.00 1.00 H new ATOM 310 N GLU A 22 -2.865 -4.249 -2.635 1.00 1.00 N ATOM 311 CA GLU A 22 -1.545 -4.867 -2.693 1.00 1.00 C ATOM 312 C GLU A 22 -0.447 -3.824 -2.515 1.00 1.00 C ATOM 313 O GLU A 22 -0.673 -2.631 -2.708 1.00 1.00 O ATOM 314 CB GLU A 22 -1.358 -5.598 -4.025 1.00 1.00 C ATOM 315 CG GLU A 22 -1.985 -4.882 -5.212 1.00 1.00 C ATOM 316 CD GLU A 22 -3.403 -5.339 -5.482 1.00 1.00 C ATOM 317 OE1 GLU A 22 -3.678 -6.549 -5.328 1.00 1.00 O ATOM 318 OE2 GLU A 22 -4.242 -4.489 -5.852 1.00 1.00 O ATOM 0 H GLU A 22 -3.053 -3.585 -3.386 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.473 -5.587 -1.878 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.292 -5.726 -4.212 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.790 -6.596 -3.945 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -1.982 -3.808 -5.027 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.376 -5.055 -6.099 1.00 1.00 H new ATOM 325 N CYS A 23 0.736 -4.281 -2.143 1.00 1.00 N ATOM 326 CA CYS A 23 1.868 -3.384 -1.935 1.00 1.00 C ATOM 327 C CYS A 23 2.684 -3.233 -3.216 1.00 1.00 C ATOM 328 O CYS A 23 3.359 -4.166 -3.648 1.00 1.00 O ATOM 329 CB CYS A 23 2.755 -3.899 -0.806 1.00 1.00 C ATOM 330 SG CYS A 23 3.724 -2.601 0.023 1.00 1.00 S ATOM 0 H CYS A 23 0.941 -5.266 -1.978 1.00 1.00 H new ATOM 0 HA CYS A 23 1.477 -2.405 -1.658 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.130 -4.400 -0.067 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.438 -4.648 -1.207 1.00 1.00 H new ATOM 335 N TRP A 24 2.614 -2.048 -3.825 1.00 1.00 N ATOM 336 CA TRP A 24 3.341 -1.776 -5.062 1.00 1.00 C ATOM 337 C TRP A 24 4.396 -0.691 -4.858 1.00 1.00 C ATOM 338 O TRP A 24 4.230 0.198 -4.034 1.00 1.00 O ATOM 339 CB TRP A 24 2.368 -1.348 -6.164 1.00 1.00 C ATOM 340 CG TRP A 24 1.608 -2.488 -6.771 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.587 -3.784 -6.344 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.755 -2.432 -7.922 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.775 -4.537 -7.159 1.00 1.00 N ATOM 344 CE2 TRP A 24 0.255 -3.731 -8.134 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.371 -1.411 -8.793 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -0.609 -4.032 -9.180 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.487 -1.710 -9.830 1.00 1.00 C ATOM 348 CH2 TRP A 24 -0.971 -3.012 -10.016 1.00 1.00 C ATOM 0 H TRP A 24 2.061 -1.263 -3.481 1.00 1.00 H new ATOM 0 HA TRP A 24 3.847 -2.694 -5.360 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.660 -0.629 -5.752 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.924 -0.835 -6.948 1.00 1.00 H new ATOM 0 HD1 TRP A 24 2.129 -4.163 -5.490 1.00 1.00 H new ATOM 0 HE1 TRP A 24 0.590 -5.535 -7.054 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.739 -0.405 -8.657 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -0.981 -5.035 -9.327 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -0.791 -0.928 -10.510 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -1.644 -3.214 -10.836 1.00 1.00 H new ATOM 359 N LYS A 25 5.481 -0.780 -5.625 1.00 1.00 N ATOM 360 CA LYS A 25 6.565 0.189 -5.540 1.00 1.00 C ATOM 361 C LYS A 25 6.136 1.538 -6.109 1.00 1.00 C ATOM 362 O LYS A 25 5.636 1.614 -7.231 1.00 1.00 O ATOM 363 CB LYS A 25 7.796 -0.315 -6.290 1.00 1.00 C ATOM 364 CG LYS A 25 7.507 -0.728 -7.725 1.00 1.00 C ATOM 365 CD LYS A 25 8.788 -1.021 -8.493 1.00 1.00 C ATOM 366 CE LYS A 25 9.569 -2.160 -7.859 1.00 1.00 C ATOM 367 NZ LYS A 25 10.558 -1.669 -6.860 1.00 1.00 N ATOM 0 H LYS A 25 5.630 -1.517 -6.314 1.00 1.00 H new ATOM 0 HA LYS A 25 6.815 0.316 -4.487 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.556 0.467 -6.292 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.215 -1.166 -5.753 1.00 1.00 H new ATOM 0 HG2 LYS A 25 6.870 -1.612 -7.728 1.00 1.00 H new ATOM 0 HG3 LYS A 25 6.954 0.065 -8.228 1.00 1.00 H new ATOM 0 HD2 LYS A 25 8.545 -1.275 -9.525 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.408 -0.125 -8.523 1.00 1.00 H new ATOM 0 HE2 LYS A 25 8.877 -2.849 -7.375 1.00 1.00 H new ATOM 0 HE3 LYS A 25 10.087 -2.721 -8.636 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 11.511 -1.983 -7.132 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 10.532 -0.630 -6.827 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 10.323 -2.051 -5.922 1.00 1.00 H new ATOM 381 N ARG A 26 6.338 2.602 -5.335 1.00 1.00 N ATOM 382 CA ARG A 26 5.972 3.941 -5.774 1.00 1.00 C ATOM 383 C ARG A 26 7.111 4.574 -6.574 1.00 1.00 C ATOM 384 O ARG A 26 8.011 3.879 -7.042 1.00 1.00 O ATOM 385 CB ARG A 26 5.614 4.819 -4.571 1.00 1.00 C ATOM 386 CG ARG A 26 4.462 5.779 -4.840 1.00 1.00 C ATOM 387 CD ARG A 26 3.217 5.406 -4.047 1.00 1.00 C ATOM 388 NE ARG A 26 2.296 4.578 -4.826 1.00 1.00 N ATOM 389 CZ ARG A 26 0.997 4.451 -4.552 1.00 1.00 C ATOM 390 NH1 ARG A 26 0.465 5.086 -3.515 1.00 1.00 N ATOM 391 NH2 ARG A 26 0.231 3.686 -5.316 1.00 1.00 N ATOM 0 H ARG A 26 6.752 2.560 -4.404 1.00 1.00 H new ATOM 0 HA ARG A 26 5.098 3.864 -6.420 1.00 1.00 H new ATOM 0 HB2 ARG A 26 5.353 4.178 -3.729 1.00 1.00 H new ATOM 0 HB3 ARG A 26 6.493 5.392 -4.275 1.00 1.00 H new ATOM 0 HG2 ARG A 26 4.767 6.793 -4.582 1.00 1.00 H new ATOM 0 HG3 ARG A 26 4.229 5.777 -5.905 1.00 1.00 H new ATOM 0 HD2 ARG A 26 3.510 4.870 -3.144 1.00 1.00 H new ATOM 0 HD3 ARG A 26 2.706 6.314 -3.727 1.00 1.00 H new ATOM 0 HE ARG A 26 2.670 4.068 -5.626 1.00 1.00 H new ATOM 0 HH11 ARG A 26 1.050 5.675 -2.923 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -0.529 4.985 -3.310 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.635 3.195 -6.113 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -0.763 3.589 -5.107 1.00 1.00 H new ATOM 405 N ARG A 27 7.061 5.891 -6.724 1.00 1.00 N ATOM 406 CA ARG A 27 8.081 6.618 -7.464 1.00 1.00 C ATOM 407 C ARG A 27 9.402 6.625 -6.701 1.00 1.00 C ATOM 408 O ARG A 27 10.382 6.010 -7.124 1.00 1.00 O ATOM 409 CB ARG A 27 7.621 8.055 -7.721 1.00 1.00 C ATOM 410 CG ARG A 27 6.219 8.159 -8.308 1.00 1.00 C ATOM 411 CD ARG A 27 5.136 8.249 -7.230 1.00 1.00 C ATOM 412 NE ARG A 27 5.647 8.745 -5.952 1.00 1.00 N ATOM 413 CZ ARG A 27 5.593 10.023 -5.569 1.00 1.00 C ATOM 414 NH1 ARG A 27 5.048 10.941 -6.357 1.00 1.00 N ATOM 415 NH2 ARG A 27 6.087 10.379 -4.391 1.00 1.00 N ATOM 0 H ARG A 27 6.321 6.479 -6.341 1.00 1.00 H new ATOM 0 HA ARG A 27 8.235 6.114 -8.418 1.00 1.00 H new ATOM 0 HB2 ARG A 27 7.654 8.610 -6.783 1.00 1.00 H new ATOM 0 HB3 ARG A 27 8.325 8.535 -8.400 1.00 1.00 H new ATOM 0 HG2 ARG A 27 6.162 9.038 -8.950 1.00 1.00 H new ATOM 0 HG3 ARG A 27 6.028 7.291 -8.939 1.00 1.00 H new ATOM 0 HD2 ARG A 27 4.339 8.906 -7.577 1.00 1.00 H new ATOM 0 HD3 ARG A 27 4.695 7.263 -7.082 1.00 1.00 H new ATOM 0 HE ARG A 27 6.071 8.072 -5.313 1.00 1.00 H new ATOM 0 HH11 ARG A 27 4.666 10.673 -7.264 1.00 1.00 H new ATOM 0 HH12 ARG A 27 5.011 11.915 -6.056 1.00 1.00 H new ATOM 0 HH21 ARG A 27 6.506 9.677 -3.781 1.00 1.00 H new ATOM 0 HH22 ARG A 27 6.048 11.354 -4.095 1.00 1.00 H new ATOM 429 N ARG A 28 9.421 7.328 -5.574 1.00 1.00 N ATOM 430 CA ARG A 28 10.614 7.422 -4.745 1.00 1.00 C ATOM 431 C ARG A 28 10.488 6.536 -3.509 1.00 1.00 C ATOM 432 O ARG A 28 11.430 5.845 -3.129 1.00 1.00 O ATOM 433 CB ARG A 28 10.849 8.875 -4.323 1.00 1.00 C ATOM 434 CG ARG A 28 12.310 9.211 -4.077 1.00 1.00 C ATOM 435 CD ARG A 28 12.462 10.509 -3.299 1.00 1.00 C ATOM 436 NE ARG A 28 12.437 10.289 -1.853 1.00 1.00 N ATOM 437 CZ ARG A 28 11.343 10.393 -1.099 1.00 1.00 C ATOM 438 NH1 ARG A 28 10.171 10.698 -1.645 1.00 1.00 N ATOM 439 NH2 ARG A 28 11.420 10.187 0.208 1.00 1.00 N ATOM 0 H ARG A 28 8.618 7.843 -5.213 1.00 1.00 H new ATOM 0 HA ARG A 28 11.465 7.077 -5.332 1.00 1.00 H new ATOM 0 HB2 ARG A 28 10.459 9.536 -5.096 1.00 1.00 H new ATOM 0 HB3 ARG A 28 10.281 9.077 -3.415 1.00 1.00 H new ATOM 0 HG2 ARG A 28 12.783 8.398 -3.526 1.00 1.00 H new ATOM 0 HG3 ARG A 28 12.830 9.295 -5.031 1.00 1.00 H new ATOM 0 HD2 ARG A 28 13.400 10.990 -3.576 1.00 1.00 H new ATOM 0 HD3 ARG A 28 11.660 11.193 -3.575 1.00 1.00 H new ATOM 0 HE ARG A 28 13.312 10.040 -1.393 1.00 1.00 H new ATOM 0 HH11 ARG A 28 10.102 10.855 -2.650 1.00 1.00 H new ATOM 0 HH12 ARG A 28 9.340 10.775 -1.059 1.00 1.00 H new ATOM 0 HH21 ARG A 28 12.315 9.949 0.635 1.00 1.00 H new ATOM 0 HH22 ARG A 28 10.584 10.266 0.787 1.00 1.00 H new ATOM 453 N SER A 29 9.313 6.566 -2.890 1.00 1.00 N ATOM 454 CA SER A 29 9.057 5.770 -1.699 1.00 1.00 C ATOM 455 C SER A 29 9.040 4.281 -2.030 1.00 1.00 C ATOM 456 O SER A 29 8.812 3.891 -3.174 1.00 1.00 O ATOM 457 CB SER A 29 7.726 6.178 -1.062 1.00 1.00 C ATOM 458 OG SER A 29 6.665 6.090 -1.998 1.00 1.00 O ATOM 0 H SER A 29 8.523 7.134 -3.195 1.00 1.00 H new ATOM 0 HA SER A 29 9.864 5.956 -0.990 1.00 1.00 H new ATOM 0 HB2 SER A 29 7.516 5.535 -0.208 1.00 1.00 H new ATOM 0 HB3 SER A 29 7.798 7.198 -0.683 1.00 1.00 H new ATOM 0 HG SER A 29 5.826 6.354 -1.567 1.00 1.00 H new ATOM 464 N PHE A 30 9.282 3.455 -1.018 1.00 1.00 N ATOM 465 CA PHE A 30 9.294 2.008 -1.194 1.00 1.00 C ATOM 466 C PHE A 30 7.932 1.519 -1.686 1.00 1.00 C ATOM 467 O PHE A 30 7.154 2.290 -2.254 1.00 1.00 O ATOM 468 CB PHE A 30 9.674 1.300 0.119 1.00 1.00 C ATOM 469 CG PHE A 30 10.128 2.215 1.219 1.00 1.00 C ATOM 470 CD1 PHE A 30 9.214 2.749 2.115 1.00 1.00 C ATOM 471 CD2 PHE A 30 11.466 2.542 1.358 1.00 1.00 C ATOM 472 CE1 PHE A 30 9.628 3.590 3.129 1.00 1.00 C ATOM 473 CE2 PHE A 30 11.887 3.385 2.370 1.00 1.00 C ATOM 474 CZ PHE A 30 10.967 3.908 3.257 1.00 1.00 C ATOM 0 H PHE A 30 9.473 3.764 -0.065 1.00 1.00 H new ATOM 0 HA PHE A 30 10.045 1.763 -1.945 1.00 1.00 H new ATOM 0 HB2 PHE A 30 8.813 0.731 0.471 1.00 1.00 H new ATOM 0 HB3 PHE A 30 10.468 0.582 -0.088 1.00 1.00 H new ATOM 0 HD1 PHE A 30 8.167 2.504 2.019 1.00 1.00 H new ATOM 0 HD2 PHE A 30 12.190 2.134 0.668 1.00 1.00 H new ATOM 0 HE1 PHE A 30 8.907 3.999 3.821 1.00 1.00 H new ATOM 0 HE2 PHE A 30 12.933 3.634 2.466 1.00 1.00 H new ATOM 0 HZ PHE A 30 11.293 4.565 4.050 1.00 1.00 H new ATOM 484 N GLU A 31 7.644 0.239 -1.469 1.00 1.00 N ATOM 485 CA GLU A 31 6.377 -0.332 -1.890 1.00 1.00 C ATOM 486 C GLU A 31 5.273 0.005 -0.897 1.00 1.00 C ATOM 487 O GLU A 31 5.392 -0.261 0.291 1.00 1.00 O ATOM 488 CB GLU A 31 6.507 -1.850 -2.026 1.00 1.00 C ATOM 489 CG GLU A 31 7.715 -2.286 -2.834 1.00 1.00 C ATOM 490 CD GLU A 31 7.661 -3.752 -3.219 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.917 -4.510 -2.562 1.00 1.00 O ATOM 492 OE2 GLU A 31 8.362 -4.140 -4.177 1.00 1.00 O ATOM 0 H GLU A 31 8.272 -0.418 -1.005 1.00 1.00 H new ATOM 0 HA GLU A 31 6.113 0.096 -2.857 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.567 -2.292 -1.031 1.00 1.00 H new ATOM 0 HB3 GLU A 31 5.605 -2.243 -2.495 1.00 1.00 H new ATOM 0 HG2 GLU A 31 7.782 -1.679 -3.737 1.00 1.00 H new ATOM 0 HG3 GLU A 31 8.620 -2.099 -2.257 1.00 1.00 H new ATOM 499 N VAL A 32 4.203 0.612 -1.400 1.00 1.00 N ATOM 500 CA VAL A 32 3.080 0.998 -0.562 1.00 1.00 C ATOM 501 C VAL A 32 1.811 0.263 -0.975 1.00 1.00 C ATOM 502 O VAL A 32 1.716 -0.249 -2.087 1.00 1.00 O ATOM 503 CB VAL A 32 2.833 2.516 -0.638 1.00 1.00 C ATOM 504 CG1 VAL A 32 4.045 3.287 -0.134 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.485 2.931 -2.062 1.00 1.00 C ATOM 0 H VAL A 32 4.093 0.846 -2.387 1.00 1.00 H new ATOM 0 HA VAL A 32 3.332 0.726 0.463 1.00 1.00 H new ATOM 0 HB VAL A 32 1.987 2.756 0.006 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.847 4.357 -0.197 1.00 1.00 H new ATOM 0 HG12 VAL A 32 4.244 3.015 0.903 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.913 3.042 -0.746 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.314 4.007 -2.096 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.309 2.673 -2.728 1.00 1.00 H new ATOM 0 HG23 VAL A 32 1.583 2.410 -2.383 1.00 1.00 H new ATOM 515 N CYS A 33 0.835 0.222 -0.074 1.00 1.00 N ATOM 516 CA CYS A 33 -0.421 -0.443 -0.349 1.00 1.00 C ATOM 517 C CYS A 33 -1.227 0.317 -1.389 1.00 1.00 C ATOM 518 O CYS A 33 -1.237 1.549 -1.397 1.00 1.00 O ATOM 519 CB CYS A 33 -1.237 -0.590 0.931 1.00 1.00 C ATOM 520 SG CYS A 33 -0.843 -2.082 1.901 1.00 1.00 S ATOM 0 H CYS A 33 0.896 0.644 0.853 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.194 -1.433 -0.745 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.075 0.289 1.555 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.296 -0.607 0.674 1.00 1.00 H new ATOM 525 N VAL A 34 -1.906 -0.407 -2.264 1.00 1.00 N ATOM 526 CA VAL A 34 -2.719 0.199 -3.306 1.00 1.00 C ATOM 527 C VAL A 34 -3.999 -0.599 -3.537 1.00 1.00 C ATOM 528 O VAL A 34 -3.944 -1.781 -3.879 1.00 1.00 O ATOM 529 CB VAL A 34 -1.937 0.311 -4.633 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.556 -1.060 -5.156 1.00 1.00 C ATOM 531 CG2 VAL A 34 -2.749 1.079 -5.667 1.00 1.00 C ATOM 0 H VAL A 34 -1.909 -1.427 -2.272 1.00 1.00 H new ATOM 0 HA VAL A 34 -2.981 1.201 -2.966 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.017 0.863 -4.441 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.006 -0.953 -6.091 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.929 -1.568 -4.423 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.458 -1.646 -5.330 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.183 1.148 -6.596 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -3.688 0.558 -5.853 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -2.958 2.082 -5.294 1.00 1.00 H new ATOM 541 N PRO A 35 -5.175 0.024 -3.350 1.00 1.00 N ATOM 542 CA PRO A 35 -6.466 -0.643 -3.535 1.00 1.00 C ATOM 543 C PRO A 35 -6.633 -1.209 -4.939 1.00 1.00 C ATOM 544 O PRO A 35 -6.257 -0.573 -5.924 1.00 1.00 O ATOM 545 CB PRO A 35 -7.482 0.473 -3.281 1.00 1.00 C ATOM 546 CG PRO A 35 -6.715 1.727 -3.481 1.00 1.00 C ATOM 547 CD PRO A 35 -5.361 1.419 -2.942 1.00 1.00 C ATOM 0 HA PRO A 35 -6.580 -1.500 -2.871 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.323 0.408 -3.971 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -7.891 0.415 -2.273 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.671 2.003 -4.535 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.173 2.563 -2.952 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.597 2.072 -3.364 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.318 1.536 -1.859 1.00 1.00 H new ATOM 555 N LYS A 36 -7.202 -2.410 -5.023 1.00 1.00 N ATOM 556 CA LYS A 36 -7.424 -3.076 -6.307 1.00 1.00 C ATOM 557 C LYS A 36 -7.978 -2.100 -7.346 1.00 1.00 C ATOM 558 O LYS A 36 -7.649 -2.183 -8.530 1.00 1.00 O ATOM 559 CB LYS A 36 -8.387 -4.251 -6.136 1.00 1.00 C ATOM 560 CG LYS A 36 -7.687 -5.579 -5.882 1.00 1.00 C ATOM 561 CD LYS A 36 -8.196 -6.671 -6.813 1.00 1.00 C ATOM 562 CE LYS A 36 -8.536 -7.943 -6.053 1.00 1.00 C ATOM 563 NZ LYS A 36 -8.572 -9.134 -6.948 1.00 1.00 N ATOM 0 H LYS A 36 -7.519 -2.944 -4.214 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.463 -3.447 -6.662 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -9.061 -4.040 -5.306 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -9.002 -4.339 -7.031 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -6.613 -5.456 -6.019 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -7.844 -5.881 -4.847 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -9.080 -6.316 -7.342 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -7.439 -6.889 -7.567 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -7.799 -8.103 -5.266 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -9.504 -7.826 -5.565 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -8.807 -9.980 -6.391 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -9.293 -8.993 -7.685 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -7.641 -9.261 -7.394 1.00 1.00 H new ATOM 577 N THR A 37 -8.819 -1.176 -6.894 1.00 1.00 N ATOM 578 CA THR A 37 -9.417 -0.182 -7.783 1.00 1.00 C ATOM 579 C THR A 37 -8.365 0.814 -8.261 1.00 1.00 C ATOM 580 O THR A 37 -7.734 1.489 -7.449 1.00 1.00 O ATOM 581 CB THR A 37 -10.550 0.553 -7.067 1.00 1.00 C ATOM 582 OG1 THR A 37 -11.527 -0.360 -6.602 1.00 1.00 O ATOM 583 CG2 THR A 37 -11.250 1.566 -7.942 1.00 1.00 C ATOM 0 H THR A 37 -9.103 -1.093 -5.918 1.00 1.00 H new ATOM 0 HA THR A 37 -9.824 -0.699 -8.652 1.00 1.00 H new ATOM 0 HB THR A 37 -10.075 1.078 -6.238 1.00 1.00 H new ATOM 0 HG1 THR A 37 -12.242 0.130 -6.145 1.00 1.00 H new ATOM 0 HG21 THR A 37 -12.043 2.052 -7.373 1.00 1.00 H new ATOM 0 HG22 THR A 37 -10.532 2.315 -8.277 1.00 1.00 H new ATOM 0 HG23 THR A 37 -11.680 1.063 -8.808 1.00 1.00 H new ATOM 591 N PRO A 38 -8.158 0.934 -9.586 1.00 1.00 N ATOM 592 CA PRO A 38 -7.182 1.858 -10.153 1.00 1.00 C ATOM 593 C PRO A 38 -7.711 3.291 -10.217 1.00 1.00 C ATOM 594 O PRO A 38 -7.323 4.140 -9.417 1.00 1.00 O ATOM 595 CB PRO A 38 -6.922 1.310 -11.568 1.00 1.00 C ATOM 596 CG PRO A 38 -7.793 0.103 -11.712 1.00 1.00 C ATOM 597 CD PRO A 38 -8.843 0.196 -10.644 1.00 1.00 C ATOM 0 HA PRO A 38 -6.280 1.914 -9.543 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -7.162 2.056 -12.325 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -5.871 1.050 -11.698 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -8.250 0.072 -12.701 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -7.209 -0.811 -11.601 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -9.732 0.721 -10.994 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -9.167 -0.789 -10.307 1.00 1.00 H new ATOM 605 N LYS A 39 -8.597 3.551 -11.175 1.00 1.00 N ATOM 606 CA LYS A 39 -9.173 4.879 -11.339 1.00 1.00 C ATOM 607 C LYS A 39 -10.126 5.206 -10.195 1.00 1.00 C ATOM 608 O LYS A 39 -11.339 5.039 -10.318 1.00 1.00 O ATOM 609 CB LYS A 39 -9.909 4.979 -12.678 1.00 1.00 C ATOM 610 CG LYS A 39 -9.010 5.359 -13.844 1.00 1.00 C ATOM 611 CD LYS A 39 -8.400 4.131 -14.499 1.00 1.00 C ATOM 612 CE LYS A 39 -7.894 4.439 -15.899 1.00 1.00 C ATOM 613 NZ LYS A 39 -8.992 4.406 -16.907 1.00 1.00 N ATOM 0 H LYS A 39 -8.930 2.860 -11.847 1.00 1.00 H new ATOM 0 HA LYS A 39 -8.359 5.603 -11.326 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -10.384 4.022 -12.894 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -10.706 5.717 -12.590 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -9.586 5.918 -14.582 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -8.216 6.018 -13.493 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -7.577 3.762 -13.887 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -9.144 3.336 -14.547 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -7.424 5.422 -15.907 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -7.126 3.716 -16.175 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -8.606 4.621 -17.848 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -9.425 3.460 -16.918 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -9.713 5.114 -16.659 1.00 1.00 H new ATOM 627 N THR A 40 -9.570 5.673 -9.081 1.00 1.00 N ATOM 628 CA THR A 40 -10.373 6.025 -7.915 1.00 1.00 C ATOM 629 C THR A 40 -11.193 7.282 -8.177 1.00 1.00 C ATOM 630 O THR A 40 -10.783 8.084 -9.045 1.00 1.00 O ATOM 631 CB THR A 40 -9.474 6.232 -6.694 1.00 1.00 C ATOM 632 OG1 THR A 40 -10.253 6.475 -5.536 1.00 1.00 O ATOM 633 CG2 THR A 40 -8.509 7.386 -6.849 1.00 1.00 C ATOM 634 OXT THR A 40 -12.236 7.457 -7.516 1.00 1.00 O ATOM 0 H THR A 40 -8.567 5.816 -8.961 1.00 1.00 H new ATOM 0 HA THR A 40 -11.059 5.202 -7.717 1.00 1.00 H new ATOM 0 HB THR A 40 -8.899 5.311 -6.598 1.00 1.00 H new ATOM 0 HG1 THR A 40 -9.662 6.603 -4.765 1.00 1.00 H new ATOM 0 HG21 THR A 40 -7.902 7.477 -5.948 1.00 1.00 H new ATOM 0 HG22 THR A 40 -7.861 7.205 -7.706 1.00 1.00 H new ATOM 0 HG23 THR A 40 -9.068 8.309 -7.005 1.00 1.00 H new TER 642 THR A 40