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= 1.56 K(o=2.3,f=0.4) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.753 K(o=2.3,f=0.4) USER MOD Set 2.1: A 1 ARG N :NH3+ -178:sc= 0.961 (180deg=0) USER MOD Set 2.2: A 6 TYR OH : rot 158:sc= 1.9 USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.52 K(o=-0.52,f=-3.6!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0861 USER MOD Single : A 11 ASN : amide:sc= -2.17! C(o=-2.2!,f=-1.9!) USER MOD Single : A 12 MET CE :methyl 177:sc= 0 (180deg=-0.00824) USER MOD Single : A 13 SER OG : rot 82:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.236 -2.962 7.717 1.00 0.00 N ATOM 2 CA ARG A 1 -4.040 -2.604 6.934 1.00 0.00 C ATOM 3 C ARG A 1 -4.327 -1.287 6.197 1.00 0.00 C ATOM 4 O ARG A 1 -5.496 -0.910 6.102 1.00 0.00 O ATOM 5 CB ARG A 1 -3.664 -3.803 6.041 1.00 0.00 C ATOM 6 CG ARG A 1 -2.622 -3.557 4.959 1.00 0.00 C ATOM 7 CD ARG A 1 -1.192 -3.550 5.527 1.00 0.00 C ATOM 8 NE ARG A 1 -0.584 -4.892 5.430 1.00 0.00 N ATOM 9 CZ ARG A 1 0.728 -5.167 5.543 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.565 -4.294 6.105 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.223 -6.306 5.050 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.052 -3.835 8.252 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.462 -2.191 8.378 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.039 -3.113 7.074 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.161 -2.414 7.549 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.302 -4.605 6.685 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.573 -4.166 5.560 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.704 -4.329 4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.823 -2.603 4.472 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.583 -2.829 4.982 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.211 -3.228 6.568 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.213 -5.678 5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.213 -3.403 6.456 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.557 -4.517 6.184 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.605 -6.972 4.585 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.219 -6.510 5.138 1.00 0.00 H new ATOM 27 N ASP A 2 -3.292 -0.560 5.771 1.00 0.00 N ATOM 28 CA ASP A 2 -3.443 0.739 5.124 1.00 0.00 C ATOM 29 C ASP A 2 -4.142 0.610 3.758 1.00 0.00 C ATOM 30 O ASP A 2 -3.884 -0.365 3.046 1.00 0.00 O ATOM 31 CB ASP A 2 -2.058 1.372 4.954 1.00 0.00 C ATOM 32 CG ASP A 2 -2.125 2.688 4.192 1.00 0.00 C ATOM 33 OD1 ASP A 2 -2.273 2.618 2.953 1.00 0.00 O ATOM 34 OD2 ASP A 2 -2.086 3.735 4.867 1.00 0.00 O ATOM 0 H ASP A 2 -2.322 -0.860 5.867 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.069 1.374 5.751 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.614 1.543 5.935 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.405 0.679 4.424 1.00 0.00 H new HETATM 39 N HYP A 3 -5.004 1.570 3.372 1.00 0.00 N HETATM 40 CA HYP A 3 -5.680 1.598 2.081 1.00 0.00 C HETATM 41 C HYP A 3 -4.786 1.247 0.887 1.00 0.00 C HETATM 42 O HYP A 3 -5.179 0.439 0.043 1.00 0.00 O HETATM 43 CB HYP A 3 -6.289 2.999 1.940 1.00 0.00 C HETATM 44 CG HYP A 3 -5.586 3.821 3.011 1.00 0.00 C HETATM 45 CD HYP A 3 -5.329 2.789 4.097 1.00 0.00 C HETATM 46 OD1 HYP A 3 -6.394 4.900 3.474 1.00 0.00 O HETATM 0 HD23 HYP A 3 -6.206 2.652 4.730 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -4.510 3.094 4.748 1.00 0.00 H new HETATM 0 HG HYP A 3 -4.678 4.309 2.656 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -5.908 5.401 4.161 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -6.117 3.410 0.945 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.368 2.982 2.095 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.442 0.819 2.064 1.00 0.00 H new ATOM 54 N CYS A 4 -3.607 1.863 0.768 1.00 0.00 N ATOM 55 CA CYS A 4 -2.755 1.649 -0.390 1.00 0.00 C ATOM 56 C CYS A 4 -2.275 0.197 -0.446 1.00 0.00 C ATOM 57 O CYS A 4 -2.056 -0.334 -1.530 1.00 0.00 O ATOM 58 CB CYS A 4 -1.583 2.652 -0.431 1.00 0.00 C ATOM 59 SG CYS A 4 -1.885 4.296 -1.102 1.00 0.00 S ATOM 0 H CYS A 4 -3.228 2.510 1.459 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.349 1.834 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.213 2.772 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.779 2.199 -1.011 1.00 0.00 H new ATOM 64 N CYS A 5 -2.121 -0.501 0.680 1.00 0.00 N ATOM 65 CA CYS A 5 -1.540 -1.844 0.635 1.00 0.00 C ATOM 66 C CYS A 5 -2.483 -2.861 -0.012 1.00 0.00 C ATOM 67 O CYS A 5 -2.021 -3.883 -0.514 1.00 0.00 O ATOM 68 CB CYS A 5 -0.998 -2.247 1.973 1.00 0.00 C ATOM 69 SG CYS A 5 -0.406 -3.940 2.200 1.00 0.00 S ATOM 0 H CYS A 5 -2.382 -0.172 1.609 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.676 -1.823 -0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.174 -1.575 2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.779 -2.069 2.712 1.00 0.00 H new ATOM 74 N TYR A 6 -3.768 -2.526 -0.148 1.00 0.00 N ATOM 75 CA TYR A 6 -4.711 -3.370 -0.871 1.00 0.00 C ATOM 76 C TYR A 6 -4.721 -3.020 -2.367 1.00 0.00 C ATOM 77 O TYR A 6 -5.566 -3.517 -3.112 1.00 0.00 O ATOM 78 CB TYR A 6 -6.115 -3.132 -0.304 1.00 0.00 C ATOM 79 CG TYR A 6 -6.226 -3.143 1.209 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.927 -4.298 1.955 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.617 -1.969 1.872 1.00 0.00 C ATOM 82 CE1 TYR A 6 -6.072 -4.288 3.357 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.689 -1.938 3.272 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.497 -3.114 4.008 1.00 0.00 C ATOM 85 OH TYR A 6 -6.703 -3.084 5.360 1.00 0.00 O ATOM 0 H TYR A 6 -4.176 -1.674 0.235 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.413 -4.412 -0.754 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.476 -2.170 -0.669 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.782 -3.895 -0.704 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.587 -5.192 1.454 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.863 -1.086 1.301 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.858 -5.178 3.930 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.892 -1.008 3.782 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.645 -2.159 5.679 1.00 0.00 H new ATOM 95 N HIS A 7 -3.863 -2.094 -2.811 1.00 0.00 N ATOM 96 CA HIS A 7 -3.878 -1.524 -4.151 1.00 0.00 C ATOM 97 C HIS A 7 -2.428 -1.401 -4.646 1.00 0.00 C ATOM 98 O HIS A 7 -1.847 -0.328 -4.516 1.00 0.00 O ATOM 99 CB HIS A 7 -4.560 -0.148 -4.091 1.00 0.00 C ATOM 100 CG HIS A 7 -5.952 -0.137 -3.497 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.825 -1.213 -3.567 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.564 0.841 -2.755 1.00 0.00 C ATOM 103 CE1 HIS A 7 -7.935 -0.851 -2.903 1.00 0.00 C ATOM 104 NE2 HIS A 7 -7.818 0.386 -2.393 1.00 0.00 N ATOM 0 H HIS A 7 -3.119 -1.714 -2.226 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.432 -2.158 -4.843 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.930 0.525 -3.510 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.612 0.257 -5.102 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.657 -2.105 -4.032 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.140 1.800 -2.498 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.810 -1.475 -2.793 1.00 0.00 H new ATOM 113 N PRO A 8 -1.847 -2.473 -5.212 1.00 0.00 N ATOM 114 CA PRO A 8 -0.431 -2.626 -5.519 1.00 0.00 C ATOM 115 C PRO A 8 0.372 -1.336 -5.666 1.00 0.00 C ATOM 116 O PRO A 8 1.103 -0.962 -4.754 1.00 0.00 O ATOM 117 CB PRO A 8 -0.395 -3.553 -6.729 1.00 0.00 C ATOM 118 CG PRO A 8 -1.503 -4.540 -6.353 1.00 0.00 C ATOM 119 CD PRO A 8 -2.558 -3.649 -5.688 1.00 0.00 C ATOM 0 HA PRO A 8 0.098 -3.055 -4.668 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.605 -3.028 -7.661 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.572 -4.041 -6.850 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.902 -5.050 -7.230 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.141 -5.311 -5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.338 -3.373 -6.397 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.046 -4.170 -4.864 1.00 0.00 H new ATOM 127 N THR A 9 0.213 -0.632 -6.784 1.00 0.00 N ATOM 128 CA THR A 9 0.910 0.604 -7.113 1.00 0.00 C ATOM 129 C THR A 9 1.042 1.563 -5.921 1.00 0.00 C ATOM 130 O THR A 9 2.105 2.134 -5.680 1.00 0.00 O ATOM 131 CB THR A 9 0.131 1.260 -8.256 1.00 0.00 C ATOM 132 OG1 THR A 9 -0.179 0.269 -9.218 1.00 0.00 O ATOM 133 CG2 THR A 9 0.922 2.398 -8.898 1.00 0.00 C ATOM 0 H THR A 9 -0.435 -0.922 -7.517 1.00 0.00 H new ATOM 0 HA THR A 9 1.935 0.372 -7.403 1.00 0.00 H new ATOM 0 HB THR A 9 -0.785 1.695 -7.855 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.680 0.675 -9.956 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.336 2.838 -9.705 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.137 3.159 -8.148 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.858 2.009 -9.300 1.00 0.00 H new ATOM 141 N CYS A 10 -0.049 1.718 -5.173 1.00 0.00 N ATOM 142 CA CYS A 10 -0.194 2.563 -3.996 1.00 0.00 C ATOM 143 C CYS A 10 0.883 2.209 -2.970 1.00 0.00 C ATOM 144 O CYS A 10 1.497 3.102 -2.386 1.00 0.00 O ATOM 145 CB CYS A 10 -1.657 2.423 -3.552 1.00 0.00 C ATOM 146 SG CYS A 10 -2.592 3.872 -2.962 1.00 0.00 S ATOM 0 H CYS A 10 -0.913 1.221 -5.391 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.019 3.624 -4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.209 2.006 -4.394 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.681 1.680 -2.755 1.00 0.00 H new ATOM 151 N ASN A 11 1.114 0.914 -2.746 1.00 0.00 N ATOM 152 CA ASN A 11 2.108 0.393 -1.840 1.00 0.00 C ATOM 153 C ASN A 11 3.470 0.100 -2.434 1.00 0.00 C ATOM 154 O ASN A 11 4.475 0.177 -1.738 1.00 0.00 O ATOM 155 CB ASN A 11 1.527 -0.764 -1.071 1.00 0.00 C ATOM 156 CG ASN A 11 1.201 -1.994 -1.897 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.067 -2.774 -2.274 1.00 0.00 O ATOM 158 ND2 ASN A 11 -0.096 -2.206 -2.043 1.00 0.00 N ATOM 0 H ASN A 11 0.585 0.179 -3.216 1.00 0.00 H new ATOM 0 HA ASN A 11 2.345 1.204 -1.152 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.230 -1.048 -0.288 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.616 -0.428 -0.575 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.426 -3.060 -2.492 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.767 -1.515 -1.706 1.00 0.00 H new ATOM 165 N MET A 12 3.542 -0.130 -3.731 1.00 0.00 N ATOM 166 CA MET A 12 4.817 -0.053 -4.437 1.00 0.00 C ATOM 167 C MET A 12 5.413 1.339 -4.234 1.00 0.00 C ATOM 168 O MET A 12 6.599 1.492 -3.961 1.00 0.00 O ATOM 169 CB MET A 12 4.628 -0.391 -5.915 1.00 0.00 C ATOM 170 CG MET A 12 4.149 -1.836 -6.023 1.00 0.00 C ATOM 171 SD MET A 12 3.921 -2.429 -7.719 1.00 0.00 S ATOM 172 CE MET A 12 3.721 -4.197 -7.384 1.00 0.00 C ATOM 0 H MET A 12 2.743 -0.370 -4.318 1.00 0.00 H new ATOM 0 HA MET A 12 5.516 -0.786 -4.034 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.902 0.284 -6.368 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.565 -0.261 -6.456 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.868 -2.482 -5.520 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.204 -1.933 -5.488 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.515 -4.723 -8.316 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.636 -4.589 -6.941 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.891 -4.345 -6.693 1.00 0.00 H new ATOM 182 N SER A 13 4.543 2.344 -4.284 1.00 0.00 N ATOM 183 CA SER A 13 4.857 3.725 -3.962 1.00 0.00 C ATOM 184 C SER A 13 4.997 3.976 -2.452 1.00 0.00 C ATOM 185 O SER A 13 5.350 5.086 -2.065 1.00 0.00 O ATOM 186 CB SER A 13 3.743 4.604 -4.539 1.00 0.00 C ATOM 187 OG SER A 13 3.622 4.395 -5.933 1.00 0.00 O ATOM 0 H SER A 13 3.570 2.211 -4.559 1.00 0.00 H new ATOM 0 HA SER A 13 5.826 3.968 -4.398 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.798 4.374 -4.047 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.959 5.654 -4.340 1.00 0.00 H new ATOM 0 HG SER A 13 3.088 3.590 -6.098 1.00 0.00 H new ATOM 193 N ASN A 14 4.683 2.998 -1.589 1.00 0.00 N ATOM 194 CA ASN A 14 4.785 3.110 -0.145 1.00 0.00 C ATOM 195 C ASN A 14 5.033 1.744 0.490 1.00 0.00 C ATOM 196 O ASN A 14 4.163 1.204 1.167 1.00 0.00 O ATOM 197 CB ASN A 14 3.514 3.704 0.473 1.00 0.00 C ATOM 198 CG ASN A 14 3.248 5.148 0.090 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.739 6.053 0.760 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.450 5.366 -0.951 1.00 0.00 N ATOM 0 H ASN A 14 4.343 2.086 -1.895 1.00 0.00 H new ATOM 0 HA ASN A 14 5.625 3.776 0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.660 3.097 0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.586 3.636 1.558 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.220 6.321 -1.226 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.068 4.578 -1.475 1.00 0.00 H new ATOM 207 N PRO A 15 6.223 1.174 0.315 1.00 0.00 N ATOM 208 CA PRO A 15 6.602 -0.082 0.930 1.00 0.00 C ATOM 209 C PRO A 15 6.300 -0.086 2.430 1.00 0.00 C ATOM 210 O PRO A 15 5.748 -1.054 2.957 1.00 0.00 O ATOM 211 CB PRO A 15 8.094 -0.227 0.617 1.00 0.00 C ATOM 212 CG PRO A 15 8.277 0.577 -0.675 1.00 0.00 C ATOM 213 CD PRO A 15 7.262 1.707 -0.526 1.00 0.00 C ATOM 0 HA PRO A 15 6.035 -0.929 0.543 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.712 0.167 1.424 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.374 -1.272 0.481 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.293 0.958 -0.772 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.078 -0.029 -1.559 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.718 2.589 -0.077 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.867 2.011 -1.495 1.00 0.00 H new ATOM 221 N GLN A 16 6.615 1.043 3.075 1.00 0.00 N ATOM 222 CA GLN A 16 6.444 1.347 4.488 1.00 0.00 C ATOM 223 C GLN A 16 5.196 0.753 5.145 1.00 0.00 C ATOM 224 O GLN A 16 5.254 0.299 6.284 1.00 0.00 O ATOM 225 CB GLN A 16 6.530 2.868 4.692 1.00 0.00 C ATOM 226 CG GLN A 16 5.563 3.686 3.816 1.00 0.00 C ATOM 227 CD GLN A 16 5.637 5.184 4.123 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.183 5.586 5.144 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.103 6.038 3.253 1.00 0.00 N ATOM 0 H GLN A 16 7.030 1.829 2.574 1.00 0.00 H new ATOM 0 HA GLN A 16 7.261 0.847 5.008 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.330 3.093 5.740 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.550 3.192 4.485 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.798 3.520 2.765 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.544 3.333 3.975 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.652 5.689 2.407 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.145 7.041 3.432 1.00 0.00 H new ATOM 238 N ILE A 17 4.070 0.748 4.435 1.00 0.00 N ATOM 239 CA ILE A 17 2.787 0.333 5.001 1.00 0.00 C ATOM 240 C ILE A 17 2.510 -1.151 4.876 1.00 0.00 C ATOM 241 O ILE A 17 1.638 -1.693 5.558 1.00 0.00 O ATOM 242 CB ILE A 17 1.620 1.089 4.360 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.847 1.257 2.862 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.383 2.430 5.046 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.576 1.556 2.088 1.00 0.00 C ATOM 0 H ILE A 17 4.020 1.030 3.456 1.00 0.00 H new ATOM 0 HA ILE A 17 2.868 0.574 6.061 1.00 0.00 H new ATOM 0 HB ILE A 17 0.716 0.496 4.497 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.561 2.064 2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.299 0.347 2.466 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.548 2.941 4.567 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.152 2.265 6.098 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.280 3.044 4.964 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.812 1.663 1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.132 0.738 2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.135 2.482 2.457 1.00 0.00 H new ATOM 257 N CYS A 18 3.191 -1.774 3.932 1.00 0.00 N ATOM 258 CA CYS A 18 2.739 -3.000 3.302 1.00 0.00 C ATOM 259 C CYS A 18 3.784 -4.100 3.458 1.00 0.00 C ATOM 260 O CYS A 18 3.465 -5.189 3.940 1.00 0.00 O ATOM 261 CB CYS A 18 2.335 -2.693 1.859 1.00 0.00 C ATOM 262 SG CYS A 18 1.277 -3.933 1.054 1.00 0.00 S ATOM 0 H CYS A 18 4.086 -1.438 3.577 1.00 0.00 H new ATOM 0 HA CYS A 18 1.850 -3.394 3.795 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.816 -1.734 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.241 -2.575 1.265 1.00 0.00 H new HETATM 267 N NH2 A 19 5.036 -3.807 3.121 1.00 0.00 N TER 270 NH2 A 19