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= 1.83 K(o=2.7,f=0.83) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.885 K(o=2.7,f=0.83) USER MOD Single : A 1 ARG N :NH3+ 144:sc= 0.0345 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 94:sc= 1.17 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.418 K(o=-0.42,f=-3.8!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 11 ASN : amide:sc= -1.37 K(o=-1.4,f=-8.5!) USER MOD Single : A 12 MET CE :methyl 177:sc= 0 (180deg=-0.0138) USER MOD Single : A 13 SER OG : rot -41:sc= 0.336 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.623 -1.419 7.907 1.00 0.00 N ATOM 2 CA ARG A 1 -5.415 -1.279 7.075 1.00 0.00 C ATOM 3 C ARG A 1 -5.574 -0.029 6.216 1.00 0.00 C ATOM 4 O ARG A 1 -6.646 0.132 5.632 1.00 0.00 O ATOM 5 CB ARG A 1 -5.259 -2.501 6.153 1.00 0.00 C ATOM 6 CG ARG A 1 -3.925 -2.620 5.404 1.00 0.00 C ATOM 7 CD ARG A 1 -2.796 -3.258 6.226 1.00 0.00 C ATOM 8 NE ARG A 1 -1.879 -2.232 6.744 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.537 -2.250 6.753 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.166 -3.338 6.426 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.107 -1.138 7.094 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.856 -2.427 8.013 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.449 -1.003 8.844 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.417 -0.926 7.451 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.535 -1.205 7.714 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.397 -3.401 6.752 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.064 -2.480 5.418 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.080 -3.210 4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.610 -1.626 5.085 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.220 -3.824 7.055 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.244 -3.965 5.606 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.317 -1.404 7.147 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.317 -4.195 6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.185 -3.311 6.445 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.419 -0.299 7.340 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.127 -1.124 7.109 1.00 0.00 H new ATOM 27 N ASP A 2 -4.531 0.799 6.133 1.00 0.00 N ATOM 28 CA ASP A 2 -4.195 1.667 5.006 1.00 0.00 C ATOM 29 C ASP A 2 -4.691 1.028 3.702 1.00 0.00 C ATOM 30 O ASP A 2 -4.040 0.130 3.175 1.00 0.00 O ATOM 31 CB ASP A 2 -2.663 1.867 4.979 1.00 0.00 C ATOM 32 CG ASP A 2 -1.890 0.666 5.494 1.00 0.00 C ATOM 33 OD1 ASP A 2 -1.984 0.407 6.720 1.00 0.00 O ATOM 34 OD2 ASP A 2 -1.261 -0.045 4.694 1.00 0.00 O ATOM 0 H ASP A 2 -3.860 0.886 6.896 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.678 2.638 5.112 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.350 2.081 3.957 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.407 2.740 5.580 1.00 0.00 H new HETATM 39 N HYP A 3 -5.861 1.424 3.178 1.00 0.00 N HETATM 40 CA HYP A 3 -6.522 0.676 2.117 1.00 0.00 C HETATM 41 C HYP A 3 -5.638 0.499 0.883 1.00 0.00 C HETATM 42 O HYP A 3 -5.717 -0.502 0.175 1.00 0.00 O HETATM 43 CB HYP A 3 -7.795 1.463 1.812 1.00 0.00 C HETATM 44 CG HYP A 3 -8.102 2.146 3.141 1.00 0.00 C HETATM 45 CD HYP A 3 -6.708 2.519 3.626 1.00 0.00 C HETATM 46 OD1 HYP A 3 -8.666 1.223 4.069 1.00 0.00 O HETATM 0 HD23 HYP A 3 -6.680 2.624 4.711 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -6.383 3.470 3.205 1.00 0.00 H new HETATM 0 HG HYP A 3 -8.804 2.974 3.045 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -7.956 0.848 4.630 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.640 2.187 1.012 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -8.608 0.809 1.497 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.744 -0.345 2.429 1.00 0.00 H new ATOM 54 N CYS A 4 -4.791 1.491 0.622 1.00 0.00 N ATOM 55 CA CYS A 4 -3.886 1.509 -0.507 1.00 0.00 C ATOM 56 C CYS A 4 -2.913 0.304 -0.477 1.00 0.00 C ATOM 57 O CYS A 4 -2.532 -0.178 -1.536 1.00 0.00 O ATOM 58 CB CYS A 4 -3.215 2.890 -0.539 1.00 0.00 C ATOM 59 SG CYS A 4 -1.756 2.997 0.490 1.00 0.00 S ATOM 0 H CYS A 4 -4.719 2.322 1.209 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.418 1.377 -1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.943 3.130 -1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.934 3.642 -0.216 1.00 0.00 H new ATOM 64 N CYS A 5 -2.562 -0.256 0.693 1.00 0.00 N ATOM 65 CA CYS A 5 -1.774 -1.507 0.782 1.00 0.00 C ATOM 66 C CYS A 5 -2.476 -2.675 0.067 1.00 0.00 C ATOM 67 O CYS A 5 -1.828 -3.629 -0.352 1.00 0.00 O ATOM 68 CB CYS A 5 -1.446 -1.826 2.239 1.00 0.00 C ATOM 69 SG CYS A 5 -1.129 -3.494 2.883 1.00 0.00 S ATOM 0 H CYS A 5 -2.812 0.138 1.600 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.830 -1.357 0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.564 -1.235 2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.272 -1.427 2.828 1.00 0.00 H new ATOM 74 N TYR A 6 -3.791 -2.593 -0.146 1.00 0.00 N ATOM 75 CA TYR A 6 -4.526 -3.597 -0.914 1.00 0.00 C ATOM 76 C TYR A 6 -4.552 -3.258 -2.411 1.00 0.00 C ATOM 77 O TYR A 6 -5.300 -3.871 -3.173 1.00 0.00 O ATOM 78 CB TYR A 6 -5.961 -3.675 -0.380 1.00 0.00 C ATOM 79 CG TYR A 6 -6.103 -3.927 1.111 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.387 -4.969 1.731 1.00 0.00 C ATOM 81 CD2 TYR A 6 -7.037 -3.185 1.858 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.634 -5.294 3.077 1.00 0.00 C ATOM 83 CE2 TYR A 6 -7.284 -3.511 3.203 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.613 -4.591 3.797 1.00 0.00 C ATOM 85 OH TYR A 6 -6.904 -4.943 5.082 1.00 0.00 O ATOM 0 H TYR A 6 -4.372 -1.833 0.207 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.022 -4.557 -0.800 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.468 -2.741 -0.621 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.484 -4.468 -0.914 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.646 -5.520 1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.565 -2.363 1.397 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.072 -6.082 3.555 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.990 -2.931 3.779 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.604 -4.353 5.432 1.00 0.00 H new ATOM 95 N HIS A 7 -3.818 -2.229 -2.844 1.00 0.00 N ATOM 96 CA HIS A 7 -3.856 -1.673 -4.190 1.00 0.00 C ATOM 97 C HIS A 7 -2.414 -1.380 -4.632 1.00 0.00 C ATOM 98 O HIS A 7 -1.939 -0.273 -4.385 1.00 0.00 O ATOM 99 CB HIS A 7 -4.706 -0.394 -4.180 1.00 0.00 C ATOM 100 CG HIS A 7 -6.120 -0.567 -3.661 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.819 -1.763 -3.731 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.922 0.337 -3.012 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.010 -1.550 -3.151 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.116 -0.287 -2.706 1.00 0.00 N ATOM 0 H HIS A 7 -3.156 -1.744 -2.238 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.305 -2.375 -4.893 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.201 0.355 -3.570 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.754 0.000 -5.195 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.491 -2.636 -4.144 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.665 1.360 -2.780 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.784 -2.297 -3.054 1.00 0.00 H new ATOM 113 N PRO A 8 -1.738 -2.346 -5.286 1.00 0.00 N ATOM 114 CA PRO A 8 -0.309 -2.364 -5.590 1.00 0.00 C ATOM 115 C PRO A 8 0.356 -1.006 -5.796 1.00 0.00 C ATOM 116 O PRO A 8 1.375 -0.697 -5.181 1.00 0.00 O ATOM 117 CB PRO A 8 -0.179 -3.281 -6.801 1.00 0.00 C ATOM 118 CG PRO A 8 -1.216 -4.352 -6.473 1.00 0.00 C ATOM 119 CD PRO A 8 -2.347 -3.553 -5.827 1.00 0.00 C ATOM 0 HA PRO A 8 0.241 -2.726 -4.722 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.402 -2.764 -7.735 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.824 -3.695 -6.898 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.552 -4.875 -7.368 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.816 -5.106 -5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.116 -3.306 -6.559 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.831 -4.131 -5.040 1.00 0.00 H new ATOM 127 N THR A 9 -0.228 -0.184 -6.661 1.00 0.00 N ATOM 128 CA THR A 9 0.230 1.157 -6.957 1.00 0.00 C ATOM 129 C THR A 9 0.648 1.932 -5.703 1.00 0.00 C ATOM 130 O THR A 9 1.697 2.576 -5.703 1.00 0.00 O ATOM 131 CB THR A 9 -0.908 1.871 -7.693 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.453 0.991 -8.659 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.428 3.159 -8.358 1.00 0.00 C ATOM 0 H THR A 9 -1.060 -0.447 -7.189 1.00 0.00 H new ATOM 0 HA THR A 9 1.126 1.105 -7.575 1.00 0.00 H new ATOM 0 HB THR A 9 -1.673 2.149 -6.968 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.184 1.439 -9.134 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.263 3.637 -8.870 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.033 3.835 -7.600 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.355 2.926 -9.080 1.00 0.00 H new ATOM 141 N CYS A 10 -0.157 1.875 -4.634 1.00 0.00 N ATOM 142 CA CYS A 10 0.152 2.599 -3.410 1.00 0.00 C ATOM 143 C CYS A 10 1.531 2.236 -2.912 1.00 0.00 C ATOM 144 O CYS A 10 2.358 3.068 -2.572 1.00 0.00 O ATOM 145 CB CYS A 10 -0.765 2.258 -2.261 1.00 0.00 C ATOM 146 SG CYS A 10 -0.508 3.546 -0.984 1.00 0.00 S ATOM 0 H CYS A 10 -1.022 1.335 -4.599 1.00 0.00 H new ATOM 0 HA CYS A 10 0.051 3.650 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.805 2.239 -2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.537 1.269 -1.864 1.00 0.00 H new ATOM 151 N ASN A 11 1.611 0.945 -2.642 1.00 0.00 N ATOM 152 CA ASN A 11 2.475 0.320 -1.701 1.00 0.00 C ATOM 153 C ASN A 11 3.761 -0.161 -2.332 1.00 0.00 C ATOM 154 O ASN A 11 4.814 -0.124 -1.705 1.00 0.00 O ATOM 155 CB ASN A 11 1.628 -0.657 -0.901 1.00 0.00 C ATOM 156 CG ASN A 11 0.837 -1.689 -1.676 1.00 0.00 C ATOM 157 OD1 ASN A 11 0.296 -1.433 -2.741 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.621 -2.801 -1.012 1.00 0.00 N ATOM 0 H ASN A 11 1.019 0.267 -3.123 1.00 0.00 H new ATOM 0 HA ASN A 11 2.891 1.011 -0.968 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.285 -1.185 -0.210 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.928 -0.080 -0.297 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.024 -3.499 -1.382 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.098 -2.967 -0.126 1.00 0.00 H new ATOM 165 N MET A 12 3.705 -0.419 -3.631 1.00 0.00 N ATOM 166 CA MET A 12 4.883 -0.296 -4.474 1.00 0.00 C ATOM 167 C MET A 12 5.511 1.083 -4.282 1.00 0.00 C ATOM 168 O MET A 12 6.712 1.205 -4.060 1.00 0.00 O ATOM 169 CB MET A 12 4.510 -0.552 -5.935 1.00 0.00 C ATOM 170 CG MET A 12 4.090 -2.013 -6.083 1.00 0.00 C ATOM 171 SD MET A 12 3.675 -2.509 -7.775 1.00 0.00 S ATOM 172 CE MET A 12 3.685 -4.309 -7.566 1.00 0.00 C ATOM 0 H MET A 12 2.860 -0.713 -4.121 1.00 0.00 H new ATOM 0 HA MET A 12 5.622 -1.044 -4.187 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.697 0.108 -6.239 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.357 -0.334 -6.585 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.898 -2.648 -5.720 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.227 -2.196 -5.442 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.396 -4.786 -8.503 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.686 -4.637 -7.286 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.979 -4.588 -6.784 1.00 0.00 H new ATOM 182 N SER A 13 4.674 2.120 -4.301 1.00 0.00 N ATOM 183 CA SER A 13 5.102 3.489 -4.047 1.00 0.00 C ATOM 184 C SER A 13 5.319 3.781 -2.553 1.00 0.00 C ATOM 185 O SER A 13 5.701 4.904 -2.228 1.00 0.00 O ATOM 186 CB SER A 13 4.087 4.480 -4.648 1.00 0.00 C ATOM 187 OG SER A 13 4.700 5.747 -4.775 1.00 0.00 O ATOM 0 H SER A 13 3.676 2.030 -4.494 1.00 0.00 H new ATOM 0 HA SER A 13 6.070 3.616 -4.532 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.748 4.127 -5.622 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.206 4.550 -4.010 1.00 0.00 H new ATOM 0 HG SER A 13 5.248 5.926 -3.983 1.00 0.00 H new ATOM 193 N ASN A 14 5.012 2.840 -1.646 1.00 0.00 N ATOM 194 CA ASN A 14 5.114 3.002 -0.208 1.00 0.00 C ATOM 195 C ASN A 14 5.352 1.656 0.470 1.00 0.00 C ATOM 196 O ASN A 14 4.478 1.146 1.170 1.00 0.00 O ATOM 197 CB ASN A 14 3.853 3.635 0.396 1.00 0.00 C ATOM 198 CG ASN A 14 3.656 5.096 0.030 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.114 5.974 0.756 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.953 5.361 -1.065 1.00 0.00 N ATOM 0 H ASN A 14 4.675 1.916 -1.916 1.00 0.00 H new ATOM 0 HA ASN A 14 5.958 3.669 -0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.982 3.069 0.067 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.899 3.547 1.481 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.773 6.328 -1.334 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.593 4.597 -1.637 1.00 0.00 H new ATOM 207 N PRO A 15 6.543 1.085 0.317 1.00 0.00 N ATOM 208 CA PRO A 15 6.947 -0.119 1.011 1.00 0.00 C ATOM 209 C PRO A 15 6.632 -0.045 2.508 1.00 0.00 C ATOM 210 O PRO A 15 6.173 -1.021 3.098 1.00 0.00 O ATOM 211 CB PRO A 15 8.444 -0.246 0.721 1.00 0.00 C ATOM 212 CG PRO A 15 8.616 0.471 -0.623 1.00 0.00 C ATOM 213 CD PRO A 15 7.578 1.586 -0.551 1.00 0.00 C ATOM 0 HA PRO A 15 6.402 -0.999 0.670 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.044 0.219 1.503 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.753 -1.290 0.661 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.625 0.866 -0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.432 -0.198 -1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.013 2.504 -0.156 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.183 1.821 -1.540 1.00 0.00 H new ATOM 221 N GLN A 16 6.828 1.144 3.088 1.00 0.00 N ATOM 222 CA GLN A 16 6.646 1.459 4.496 1.00 0.00 C ATOM 223 C GLN A 16 5.378 0.893 5.142 1.00 0.00 C ATOM 224 O GLN A 16 5.386 0.616 6.339 1.00 0.00 O ATOM 225 CB GLN A 16 6.760 2.975 4.701 1.00 0.00 C ATOM 226 CG GLN A 16 5.655 3.782 4.000 1.00 0.00 C ATOM 227 CD GLN A 16 5.851 5.286 4.196 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.415 5.714 5.198 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.404 6.116 3.258 1.00 0.00 N ATOM 0 H GLN A 16 7.136 1.954 2.550 1.00 0.00 H new ATOM 0 HA GLN A 16 7.449 0.945 5.024 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.732 3.191 5.769 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.730 3.310 4.333 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.653 3.550 2.935 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.682 3.486 4.393 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.937 5.746 2.430 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.528 7.123 3.366 1.00 0.00 H new ATOM 238 N ILE A 17 4.298 0.707 4.378 1.00 0.00 N ATOM 239 CA ILE A 17 3.039 0.233 4.954 1.00 0.00 C ATOM 240 C ILE A 17 2.954 -1.283 4.991 1.00 0.00 C ATOM 241 O ILE A 17 2.426 -1.879 5.934 1.00 0.00 O ATOM 242 CB ILE A 17 1.793 0.800 4.246 1.00 0.00 C ATOM 243 CG1 ILE A 17 2.052 1.175 2.790 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.179 1.971 5.024 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.803 1.678 2.079 1.00 0.00 C ATOM 0 H ILE A 17 4.270 0.875 3.372 1.00 0.00 H new ATOM 0 HA ILE A 17 3.044 0.611 5.976 1.00 0.00 H new ATOM 0 HB ILE A 17 1.063 -0.010 4.231 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.823 1.945 2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.441 0.306 2.260 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.303 2.342 4.492 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.884 1.633 6.017 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.913 2.771 5.117 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.048 1.929 1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.039 0.900 2.091 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.426 2.565 2.589 1.00 0.00 H new ATOM 257 N CYS A 18 3.373 -1.868 3.890 1.00 0.00 N ATOM 258 CA CYS A 18 2.844 -3.140 3.412 1.00 0.00 C ATOM 259 C CYS A 18 3.942 -4.106 2.957 1.00 0.00 C ATOM 260 O CYS A 18 3.671 -5.282 2.741 1.00 0.00 O ATOM 261 CB CYS A 18 1.835 -2.846 2.295 1.00 0.00 C ATOM 262 SG CYS A 18 0.579 -4.129 1.978 1.00 0.00 S ATOM 0 H CYS A 18 4.098 -1.475 3.290 1.00 0.00 H new ATOM 0 HA CYS A 18 2.346 -3.652 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.320 -1.916 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.388 -2.674 1.372 1.00 0.00 H new HETATM 267 N NH2 A 19 5.179 -3.641 2.805 1.00 0.00 N TER 270 NH2 A 19