USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 127 hydrogens (9 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 3 HYP H : A 3 HYP N : A 2 ASP C :(H bumps) USER MOD Set 1.1: A 14 ASN : amide:sc= 1.94 K(o=2.8,f=0.9) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.88 K(o=2.8,f=0.9) USER MOD Single : A 1 ARG N :NH3+ 146:sc= 0.116 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= -0.144 USER MOD Single : A 7 HIS : no HE2:sc= -0.567 K(o=-0.57,f=-3.7!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0707 USER MOD Single : A 11 ASN : amide:sc= -2.92! C(o=-2.9!,f=-6.3!) USER MOD Single : A 12 MET CE :methyl 172:sc= 0 (180deg=-0.0798) USER MOD Single : A 13 SER OG : rot -33:sc= 0.689 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.356 -1.849 7.989 1.00 0.00 N ATOM 2 CA ARG A 1 -5.192 -1.884 7.086 1.00 0.00 C ATOM 3 C ARG A 1 -5.171 -0.569 6.320 1.00 0.00 C ATOM 4 O ARG A 1 -6.250 -0.094 5.975 1.00 0.00 O ATOM 5 CB ARG A 1 -5.333 -3.040 6.089 1.00 0.00 C ATOM 6 CG ARG A 1 -4.182 -3.243 5.100 1.00 0.00 C ATOM 7 CD ARG A 1 -2.795 -3.451 5.725 1.00 0.00 C ATOM 8 NE ARG A 1 -2.003 -2.210 5.733 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.742 -2.090 6.185 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.028 -3.162 6.538 1.00 0.00 N ATOM 11 NH2 ARG A 1 -0.170 -0.890 6.274 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.752 -2.806 8.082 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.059 -1.504 8.924 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.079 -1.212 7.599 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.275 -2.025 7.658 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.461 -3.963 6.655 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.249 -2.886 5.518 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.412 -4.106 4.476 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.137 -2.376 4.441 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.908 -3.816 6.746 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.258 -4.220 5.169 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.449 -1.370 5.364 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.438 -4.093 6.467 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.927 -3.049 6.878 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.689 -0.056 5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 1 0.787 -0.805 6.618 1.00 0.00 H new ATOM 27 N ASP A 2 -3.993 0.005 6.069 1.00 0.00 N ATOM 28 CA ASP A 2 -3.863 1.135 5.161 1.00 0.00 C ATOM 29 C ASP A 2 -4.458 0.785 3.785 1.00 0.00 C ATOM 30 O ASP A 2 -4.047 -0.225 3.206 1.00 0.00 O ATOM 31 CB ASP A 2 -2.394 1.523 4.993 1.00 0.00 C ATOM 32 CG ASP A 2 -2.316 2.763 4.113 1.00 0.00 C ATOM 33 OD1 ASP A 2 -2.530 2.604 2.893 1.00 0.00 O ATOM 34 OD2 ASP A 2 -2.081 3.843 4.687 1.00 0.00 O ATOM 0 H ASP A 2 -3.114 -0.300 6.487 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.408 1.977 5.588 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.941 1.720 5.965 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.836 0.703 4.541 1.00 0.00 H new HETATM 39 N HYP A 3 -5.395 1.586 3.255 1.00 0.00 N HETATM 40 CA HYP A 3 -5.988 1.403 1.941 1.00 0.00 C HETATM 41 C HYP A 3 -5.003 1.028 0.836 1.00 0.00 C HETATM 42 O HYP A 3 -5.297 0.141 0.031 1.00 0.00 O HETATM 43 CB HYP A 3 -6.666 2.738 1.629 1.00 0.00 C HETATM 44 CG HYP A 3 -7.124 3.192 3.005 1.00 0.00 C HETATM 45 CD HYP A 3 -5.934 2.787 3.870 1.00 0.00 C HETATM 46 OD1 HYP A 3 -8.289 2.461 3.385 1.00 0.00 O HETATM 0 HD23 HYP A 3 -6.243 2.596 4.898 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -5.186 3.579 3.904 1.00 0.00 H new HETATM 0 HG HYP A 3 -7.384 4.248 3.076 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -8.583 2.753 4.273 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -5.976 3.449 1.174 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.502 2.619 0.940 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.674 0.556 1.967 1.00 0.00 H new ATOM 54 N CYS A 4 -3.856 1.709 0.749 1.00 0.00 N ATOM 55 CA CYS A 4 -2.928 1.483 -0.343 1.00 0.00 C ATOM 56 C CYS A 4 -2.418 0.046 -0.325 1.00 0.00 C ATOM 57 O CYS A 4 -2.085 -0.486 -1.381 1.00 0.00 O ATOM 58 CB CYS A 4 -1.757 2.480 -0.329 1.00 0.00 C ATOM 59 SG CYS A 4 -2.065 4.170 -0.838 1.00 0.00 S ATOM 0 H CYS A 4 -3.557 2.415 1.421 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.475 1.649 -1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.357 2.507 0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.973 2.079 -0.971 1.00 0.00 H new ATOM 64 N CYS A 5 -2.379 -0.622 0.834 1.00 0.00 N ATOM 65 CA CYS A 5 -1.853 -1.980 0.845 1.00 0.00 C ATOM 66 C CYS A 5 -2.688 -2.911 -0.042 1.00 0.00 C ATOM 67 O CYS A 5 -2.166 -3.877 -0.595 1.00 0.00 O ATOM 68 CB CYS A 5 -1.648 -2.529 2.240 1.00 0.00 C ATOM 69 SG CYS A 5 -1.056 -4.233 2.323 1.00 0.00 S ATOM 0 H CYS A 5 -2.691 -0.260 1.735 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.855 -1.931 0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.937 -1.889 2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.592 -2.464 2.780 1.00 0.00 H new ATOM 74 N TYR A 6 -3.963 -2.578 -0.247 1.00 0.00 N ATOM 75 CA TYR A 6 -4.863 -3.371 -1.068 1.00 0.00 C ATOM 76 C TYR A 6 -4.814 -2.945 -2.541 1.00 0.00 C ATOM 77 O TYR A 6 -5.665 -3.365 -3.327 1.00 0.00 O ATOM 78 CB TYR A 6 -6.280 -3.182 -0.514 1.00 0.00 C ATOM 79 CG TYR A 6 -6.463 -3.548 0.950 1.00 0.00 C ATOM 80 CD1 TYR A 6 -6.081 -4.822 1.415 1.00 0.00 C ATOM 81 CD2 TYR A 6 -7.087 -2.644 1.833 1.00 0.00 C ATOM 82 CE1 TYR A 6 -6.395 -5.219 2.727 1.00 0.00 C ATOM 83 CE2 TYR A 6 -7.417 -3.051 3.138 1.00 0.00 C ATOM 84 CZ TYR A 6 -7.136 -4.363 3.555 1.00 0.00 C ATOM 85 OH TYR A 6 -7.556 -4.793 4.779 1.00 0.00 O ATOM 0 H TYR A 6 -4.397 -1.747 0.155 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.561 -4.418 -1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.568 -2.140 -0.649 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.968 -3.783 -1.110 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.546 -5.495 0.762 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.312 -1.639 1.508 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.067 -6.180 3.096 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.886 -2.356 3.819 1.00 0.00 H new ATOM 0 HH TYR A 6 -8.055 -4.076 5.224 1.00 0.00 H new ATOM 95 N HIS A 7 -3.896 -2.051 -2.927 1.00 0.00 N ATOM 96 CA HIS A 7 -3.874 -1.422 -4.244 1.00 0.00 C ATOM 97 C HIS A 7 -2.419 -1.326 -4.735 1.00 0.00 C ATOM 98 O HIS A 7 -1.760 -0.341 -4.420 1.00 0.00 O ATOM 99 CB HIS A 7 -4.515 -0.029 -4.132 1.00 0.00 C ATOM 100 CG HIS A 7 -5.911 0.016 -3.549 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.831 -1.014 -3.674 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.489 0.990 -2.775 1.00 0.00 C ATOM 103 CE1 HIS A 7 -7.927 -0.636 -2.998 1.00 0.00 C ATOM 104 NE2 HIS A 7 -7.763 0.573 -2.438 1.00 0.00 N ATOM 0 H HIS A 7 -3.137 -1.742 -2.320 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.439 -2.013 -4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.867 0.599 -3.520 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.544 0.417 -5.126 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.700 -1.889 -4.181 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.028 1.921 -2.480 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.826 -1.229 -2.915 1.00 0.00 H new ATOM 113 N PRO A 8 -1.919 -2.301 -5.516 1.00 0.00 N ATOM 114 CA PRO A 8 -0.514 -2.471 -5.877 1.00 0.00 C ATOM 115 C PRO A 8 0.319 -1.192 -5.972 1.00 0.00 C ATOM 116 O PRO A 8 1.201 -0.960 -5.154 1.00 0.00 O ATOM 117 CB PRO A 8 -0.525 -3.310 -7.151 1.00 0.00 C ATOM 118 CG PRO A 8 -1.702 -4.247 -6.878 1.00 0.00 C ATOM 119 CD PRO A 8 -2.701 -3.358 -6.135 1.00 0.00 C ATOM 0 HA PRO A 8 0.015 -2.973 -5.067 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.681 -2.703 -8.043 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.409 -3.853 -7.294 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.125 -4.640 -7.802 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.401 -5.104 -6.275 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.440 -2.945 -6.821 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.247 -3.929 -5.384 1.00 0.00 H new ATOM 127 N THR A 9 0.038 -0.338 -6.949 1.00 0.00 N ATOM 128 CA THR A 9 0.745 0.917 -7.163 1.00 0.00 C ATOM 129 C THR A 9 0.948 1.702 -5.858 1.00 0.00 C ATOM 130 O THR A 9 2.031 2.215 -5.580 1.00 0.00 O ATOM 131 CB THR A 9 -0.077 1.733 -8.168 1.00 0.00 C ATOM 132 OG1 THR A 9 -0.526 0.867 -9.195 1.00 0.00 O ATOM 133 CG2 THR A 9 0.751 2.874 -8.756 1.00 0.00 C ATOM 0 H THR A 9 -0.704 -0.503 -7.629 1.00 0.00 H new ATOM 0 HA THR A 9 1.745 0.713 -7.546 1.00 0.00 H new ATOM 0 HB THR A 9 -0.931 2.178 -7.658 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.055 1.376 -9.844 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.144 3.436 -9.465 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.079 3.536 -7.955 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.622 2.465 -9.268 1.00 0.00 H new ATOM 141 N CYS A 10 -0.117 1.777 -5.062 1.00 0.00 N ATOM 142 CA CYS A 10 -0.222 2.521 -3.819 1.00 0.00 C ATOM 143 C CYS A 10 0.871 2.059 -2.859 1.00 0.00 C ATOM 144 O CYS A 10 1.662 2.877 -2.394 1.00 0.00 O ATOM 145 CB CYS A 10 -1.662 2.369 -3.319 1.00 0.00 C ATOM 146 SG CYS A 10 -2.622 3.820 -2.754 1.00 0.00 S ATOM 0 H CYS A 10 -0.982 1.286 -5.287 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.045 3.590 -3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.232 1.903 -4.123 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.639 1.660 -2.492 1.00 0.00 H new ATOM 151 N ASN A 11 0.939 0.758 -2.569 1.00 0.00 N ATOM 152 CA ASN A 11 1.855 0.215 -1.595 1.00 0.00 C ATOM 153 C ASN A 11 3.223 -0.137 -2.134 1.00 0.00 C ATOM 154 O ASN A 11 4.216 -0.009 -1.425 1.00 0.00 O ATOM 155 CB ASN A 11 1.207 -0.909 -0.812 1.00 0.00 C ATOM 156 CG ASN A 11 0.646 -2.080 -1.603 1.00 0.00 C ATOM 157 OD1 ASN A 11 0.244 -1.951 -2.751 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.478 -3.193 -0.902 1.00 0.00 N ATOM 0 H ASN A 11 0.349 0.055 -3.014 1.00 0.00 H new ATOM 0 HA ASN A 11 2.068 1.025 -0.898 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.944 -1.299 -0.110 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.397 -0.484 -0.220 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.005 -3.990 -1.318 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.832 -3.253 0.053 1.00 0.00 H new ATOM 165 N MET A 12 3.302 -0.455 -3.413 1.00 0.00 N ATOM 166 CA MET A 12 4.576 -0.490 -4.117 1.00 0.00 C ATOM 167 C MET A 12 5.273 0.864 -4.007 1.00 0.00 C ATOM 168 O MET A 12 6.462 0.939 -3.708 1.00 0.00 O ATOM 169 CB MET A 12 4.365 -0.930 -5.565 1.00 0.00 C ATOM 170 CG MET A 12 3.907 -2.391 -5.567 1.00 0.00 C ATOM 171 SD MET A 12 3.442 -3.060 -7.187 1.00 0.00 S ATOM 172 CE MET A 12 5.023 -2.941 -8.064 1.00 0.00 C ATOM 0 H MET A 12 2.496 -0.694 -3.990 1.00 0.00 H new ATOM 0 HA MET A 12 5.233 -1.226 -3.654 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.619 -0.299 -6.048 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.289 -0.822 -6.132 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.708 -3.005 -5.156 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.054 -2.487 -4.895 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.943 -3.443 -9.028 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.274 -1.892 -8.221 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.805 -3.416 -7.471 1.00 0.00 H new ATOM 182 N SER A 13 4.506 1.941 -4.174 1.00 0.00 N ATOM 183 CA SER A 13 4.990 3.300 -3.970 1.00 0.00 C ATOM 184 C SER A 13 5.223 3.638 -2.490 1.00 0.00 C ATOM 185 O SER A 13 5.671 4.747 -2.203 1.00 0.00 O ATOM 186 CB SER A 13 3.994 4.289 -4.587 1.00 0.00 C ATOM 187 OG SER A 13 4.512 5.605 -4.554 1.00 0.00 O ATOM 0 H SER A 13 3.527 1.892 -4.456 1.00 0.00 H new ATOM 0 HA SER A 13 5.959 3.379 -4.462 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.780 4.003 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.051 4.250 -4.043 1.00 0.00 H new ATOM 0 HG SER A 13 5.061 5.720 -3.750 1.00 0.00 H new ATOM 193 N ASN A 14 4.884 2.749 -1.548 1.00 0.00 N ATOM 194 CA ASN A 14 4.954 3.015 -0.116 1.00 0.00 C ATOM 195 C ASN A 14 5.327 1.738 0.636 1.00 0.00 C ATOM 196 O ASN A 14 4.487 1.160 1.327 1.00 0.00 O ATOM 197 CB ASN A 14 3.611 3.548 0.396 1.00 0.00 C ATOM 198 CG ASN A 14 3.355 4.985 -0.028 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.781 5.908 0.660 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.656 5.184 -1.141 1.00 0.00 N ATOM 0 H ASN A 14 4.549 1.811 -1.769 1.00 0.00 H new ATOM 0 HA ASN A 14 5.720 3.770 0.060 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.806 2.914 0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.589 3.484 1.484 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.454 6.134 -1.454 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.321 4.387 -1.682 1.00 0.00 H new ATOM 207 N PRO A 15 6.591 1.302 0.582 1.00 0.00 N ATOM 208 CA PRO A 15 7.012 0.116 1.306 1.00 0.00 C ATOM 209 C PRO A 15 6.753 0.249 2.810 1.00 0.00 C ATOM 210 O PRO A 15 6.525 -0.746 3.493 1.00 0.00 O ATOM 211 CB PRO A 15 8.493 -0.076 0.977 1.00 0.00 C ATOM 212 CG PRO A 15 8.956 1.306 0.510 1.00 0.00 C ATOM 213 CD PRO A 15 7.705 1.921 -0.114 1.00 0.00 C ATOM 0 HA PRO A 15 6.438 -0.760 1.004 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.055 -0.410 1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.634 -0.827 0.200 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.324 1.906 1.342 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.768 1.232 -0.213 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.694 3.004 0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.660 1.722 -1.185 1.00 0.00 H new ATOM 221 N GLN A 16 6.736 1.484 3.319 1.00 0.00 N ATOM 222 CA GLN A 16 6.456 1.791 4.709 1.00 0.00 C ATOM 223 C GLN A 16 5.232 1.066 5.283 1.00 0.00 C ATOM 224 O GLN A 16 5.225 0.720 6.462 1.00 0.00 O ATOM 225 CB GLN A 16 6.373 3.313 4.891 1.00 0.00 C ATOM 226 CG GLN A 16 5.230 3.978 4.107 1.00 0.00 C ATOM 227 CD GLN A 16 5.254 5.499 4.267 1.00 0.00 C ATOM 228 OE1 GLN A 16 5.671 6.007 5.302 1.00 0.00 O ATOM 229 NE2 GLN A 16 4.820 6.253 3.261 1.00 0.00 N ATOM 0 H GLN A 16 6.922 2.313 2.755 1.00 0.00 H new ATOM 0 HA GLN A 16 7.288 1.403 5.297 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.249 3.535 5.951 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.319 3.757 4.580 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.313 3.720 3.051 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.273 3.589 4.456 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.476 5.815 2.407 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.831 7.270 3.344 1.00 0.00 H new ATOM 238 N ILE A 17 4.194 0.842 4.470 1.00 0.00 N ATOM 239 CA ILE A 17 2.946 0.250 4.952 1.00 0.00 C ATOM 240 C ILE A 17 2.914 -1.265 4.886 1.00 0.00 C ATOM 241 O ILE A 17 2.342 -1.930 5.757 1.00 0.00 O ATOM 242 CB ILE A 17 1.713 0.843 4.254 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.937 1.106 2.771 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.261 2.103 4.996 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.643 1.442 2.046 1.00 0.00 C ATOM 0 H ILE A 17 4.196 1.063 3.474 1.00 0.00 H new ATOM 0 HA ILE A 17 2.909 0.516 6.008 1.00 0.00 H new ATOM 0 HB ILE A 17 0.916 0.100 4.296 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.642 1.928 2.652 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.391 0.228 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.386 2.523 4.500 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.007 1.848 6.025 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.067 2.836 4.992 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.853 1.622 0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.054 0.609 2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.201 2.336 2.485 1.00 0.00 H new ATOM 257 N CYS A 18 3.376 -1.741 3.747 1.00 0.00 N ATOM 258 CA CYS A 18 3.150 -3.088 3.246 1.00 0.00 C ATOM 259 C CYS A 18 4.284 -3.579 2.335 1.00 0.00 C ATOM 260 O CYS A 18 4.072 -4.435 1.483 1.00 0.00 O ATOM 261 CB CYS A 18 1.761 -3.127 2.582 1.00 0.00 C ATOM 262 SG CYS A 18 0.545 -4.049 3.562 1.00 0.00 S ATOM 0 H CYS A 18 3.945 -1.177 3.115 1.00 0.00 H new ATOM 0 HA CYS A 18 3.160 -3.796 4.075 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.405 -2.108 2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.847 -3.582 1.595 1.00 0.00 H new HETATM 267 N NH2 A 19 5.495 -3.061 2.494 1.00 0.00 N TER 270 NH2 A 19