USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 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= 1.43 K(o=2,f=0.97) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.608 K(o=2,f=0.97) USER MOD Single : A 1 ARG N :NH3+ -111:sc= 0.196 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= -0.289 USER MOD Single : A 7 HIS : no HE2:sc= -0.501 K(o=-0.5,f=-3.6!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0883 USER MOD Single : A 11 ASN : amide:sc= 0.354 K(o=0.35,f=-4.1!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 87:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.449 -2.259 7.998 1.00 0.00 N ATOM 2 CA ARG A 1 -5.192 -2.038 7.261 1.00 0.00 C ATOM 3 C ARG A 1 -5.365 -0.763 6.450 1.00 0.00 C ATOM 4 O ARG A 1 -6.514 -0.405 6.201 1.00 0.00 O ATOM 5 CB ARG A 1 -4.896 -3.221 6.326 1.00 0.00 C ATOM 6 CG ARG A 1 -3.494 -3.256 5.701 1.00 0.00 C ATOM 7 CD ARG A 1 -2.399 -3.272 6.789 1.00 0.00 C ATOM 8 NE ARG A 1 -1.080 -3.714 6.292 1.00 0.00 N ATOM 9 CZ ARG A 1 0.075 -3.018 6.327 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.103 -1.722 6.649 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.233 -3.609 6.021 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.286 -2.113 9.015 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.170 -1.589 7.663 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.779 -3.232 7.837 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.356 -1.950 7.954 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.045 -4.145 6.885 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.630 -3.213 5.520 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.396 -4.139 5.070 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.358 -2.387 5.057 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.303 -2.272 7.211 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.712 -3.931 7.599 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.038 -4.645 5.878 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.763 -1.234 6.876 1.00 0.00 H new ATOM 0 HH12 ARG A 1 0.991 -1.220 6.668 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.249 -4.594 5.758 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.101 -3.075 6.050 1.00 0.00 H new ATOM 27 N ASP A 2 -4.270 -0.119 6.042 1.00 0.00 N ATOM 28 CA ASP A 2 -4.324 0.948 5.054 1.00 0.00 C ATOM 29 C ASP A 2 -4.917 0.370 3.758 1.00 0.00 C ATOM 30 O ASP A 2 -4.320 -0.550 3.191 1.00 0.00 O ATOM 31 CB ASP A 2 -2.916 1.493 4.794 1.00 0.00 C ATOM 32 CG ASP A 2 -2.923 2.684 3.840 1.00 0.00 C ATOM 33 OD1 ASP A 2 -3.874 2.783 3.034 1.00 0.00 O ATOM 34 OD2 ASP A 2 -1.964 3.474 3.935 1.00 0.00 O ATOM 0 H ASP A 2 -3.332 -0.323 6.386 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.945 1.767 5.417 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.464 1.791 5.740 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.293 0.701 4.378 1.00 0.00 H new HETATM 39 N HYP A 3 -6.069 0.867 3.282 1.00 0.00 N HETATM 40 CA HYP A 3 -6.647 0.484 2.006 1.00 0.00 C HETATM 41 C HYP A 3 -5.628 0.460 0.868 1.00 0.00 C HETATM 42 O HYP A 3 -5.715 -0.394 -0.016 1.00 0.00 O HETATM 43 CB HYP A 3 -7.751 1.509 1.742 1.00 0.00 C HETATM 44 CG HYP A 3 -8.206 1.857 3.153 1.00 0.00 C HETATM 45 CD HYP A 3 -6.870 1.917 3.885 1.00 0.00 C HETATM 46 OD1 HYP A 3 -9.009 0.800 3.676 1.00 0.00 O HETATM 0 HD23 HYP A 3 -6.997 1.752 4.955 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -6.398 2.892 3.767 1.00 0.00 H new HETATM 0 HG HYP A 3 -8.804 2.765 3.231 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -9.298 1.027 4.584 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.377 2.382 1.207 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -8.561 1.091 1.144 1.00 0.00 H new HETATM 0 HA HYP A 3 -7.028 -0.536 2.049 1.00 0.00 H new ATOM 54 N CYS A 4 -4.680 1.402 0.863 1.00 0.00 N ATOM 55 CA CYS A 4 -3.659 1.498 -0.164 1.00 0.00 C ATOM 56 C CYS A 4 -2.930 0.156 -0.272 1.00 0.00 C ATOM 57 O CYS A 4 -2.716 -0.266 -1.403 1.00 0.00 O ATOM 58 CB CYS A 4 -2.815 2.785 0.027 1.00 0.00 C ATOM 59 SG CYS A 4 -1.187 2.763 0.792 1.00 0.00 S ATOM 0 H CYS A 4 -4.606 2.122 1.582 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.074 1.646 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.690 3.227 -0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.425 3.475 0.610 1.00 0.00 H new ATOM 64 N CYS A 5 -2.621 -0.582 0.811 1.00 0.00 N ATOM 65 CA CYS A 5 -1.860 -1.837 0.649 1.00 0.00 C ATOM 66 C CYS A 5 -2.530 -2.739 -0.393 1.00 0.00 C ATOM 67 O CYS A 5 -1.860 -3.455 -1.126 1.00 0.00 O ATOM 68 CB CYS A 5 -1.777 -2.730 1.896 1.00 0.00 C ATOM 69 SG CYS A 5 -1.196 -2.072 3.473 1.00 0.00 S ATOM 0 H CYS A 5 -2.874 -0.346 1.771 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.865 -1.482 0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.775 -3.134 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.132 -3.571 1.644 1.00 0.00 H new ATOM 74 N TYR A 6 -3.862 -2.699 -0.449 1.00 0.00 N ATOM 75 CA TYR A 6 -4.680 -3.581 -1.268 1.00 0.00 C ATOM 76 C TYR A 6 -4.899 -2.997 -2.668 1.00 0.00 C ATOM 77 O TYR A 6 -5.781 -3.431 -3.410 1.00 0.00 O ATOM 78 CB TYR A 6 -6.012 -3.763 -0.533 1.00 0.00 C ATOM 79 CG TYR A 6 -5.897 -4.171 0.930 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.895 -5.070 1.356 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.758 -3.595 1.884 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.812 -5.445 2.708 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.694 -4.001 3.229 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.800 -5.016 3.605 1.00 0.00 C ATOM 85 OH TYR A 6 -5.881 -5.575 4.846 1.00 0.00 O ATOM 0 H TYR A 6 -4.413 -2.032 0.091 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.183 -4.540 -1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.570 -2.829 -0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.598 -4.517 -1.058 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.191 -5.470 0.642 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.469 -2.840 1.582 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.993 -6.059 3.053 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.329 -3.535 3.968 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.619 -5.164 5.342 1.00 0.00 H new ATOM 95 N HIS A 7 -4.129 -1.971 -3.026 1.00 0.00 N ATOM 96 CA HIS A 7 -4.139 -1.271 -4.297 1.00 0.00 C ATOM 97 C HIS A 7 -2.667 -1.104 -4.693 1.00 0.00 C ATOM 98 O HIS A 7 -2.097 -0.046 -4.431 1.00 0.00 O ATOM 99 CB HIS A 7 -4.838 0.082 -4.108 1.00 0.00 C ATOM 100 CG HIS A 7 -6.222 -0.007 -3.497 1.00 0.00 C ATOM 101 ND1 HIS A 7 -7.055 -1.106 -3.652 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.847 0.859 -2.637 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.153 -0.865 -2.919 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.071 0.319 -2.292 1.00 0.00 N ATOM 0 H HIS A 7 -3.435 -1.584 -2.386 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.678 -1.807 -5.078 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.215 0.714 -3.475 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.913 0.577 -5.076 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.869 -1.936 -4.214 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.451 1.801 -2.289 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.995 -1.537 -2.843 1.00 0.00 H new ATOM 113 N PRO A 8 -2.047 -2.155 -5.262 1.00 0.00 N ATOM 114 CA PRO A 8 -0.607 -2.368 -5.357 1.00 0.00 C ATOM 115 C PRO A 8 0.250 -1.116 -5.507 1.00 0.00 C ATOM 116 O PRO A 8 1.217 -0.942 -4.767 1.00 0.00 O ATOM 117 CB PRO A 8 -0.425 -3.356 -6.502 1.00 0.00 C ATOM 118 CG PRO A 8 -1.651 -4.254 -6.336 1.00 0.00 C ATOM 119 CD PRO A 8 -2.737 -3.301 -5.834 1.00 0.00 C ATOM 0 HA PRO A 8 -0.237 -2.754 -4.407 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.410 -2.860 -7.472 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.507 -3.915 -6.416 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.934 -4.722 -7.279 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.464 -5.058 -5.624 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.391 -2.993 -6.650 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.366 -3.787 -5.088 1.00 0.00 H new ATOM 127 N THR A 9 -0.137 -0.240 -6.435 1.00 0.00 N ATOM 128 CA THR A 9 0.394 1.095 -6.638 1.00 0.00 C ATOM 129 C THR A 9 0.870 1.742 -5.334 1.00 0.00 C ATOM 130 O THR A 9 2.041 2.105 -5.231 1.00 0.00 O ATOM 131 CB THR A 9 -0.714 1.921 -7.301 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.276 1.160 -8.353 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.184 3.255 -7.825 1.00 0.00 C ATOM 0 H THR A 9 -0.875 -0.464 -7.102 1.00 0.00 H new ATOM 0 HA THR A 9 1.278 1.048 -7.273 1.00 0.00 H new ATOM 0 HB THR A 9 -1.478 2.152 -6.558 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.988 1.676 -8.786 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.998 3.813 -8.288 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.228 3.833 -6.998 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.597 3.072 -8.563 1.00 0.00 H new ATOM 141 N CYS A 10 -0.027 1.838 -4.341 1.00 0.00 N ATOM 142 CA CYS A 10 0.255 2.269 -2.972 1.00 0.00 C ATOM 143 C CYS A 10 1.622 1.799 -2.518 1.00 0.00 C ATOM 144 O CYS A 10 2.424 2.558 -1.990 1.00 0.00 O ATOM 145 CB CYS A 10 -0.718 1.565 -2.037 1.00 0.00 C ATOM 146 SG CYS A 10 -0.193 1.380 -0.287 1.00 0.00 S ATOM 0 H CYS A 10 -1.010 1.606 -4.481 1.00 0.00 H new ATOM 0 HA CYS A 10 0.184 3.356 -2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.661 2.111 -2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.918 0.572 -2.439 1.00 0.00 H new ATOM 151 N ASN A 11 1.739 0.478 -2.549 1.00 0.00 N ATOM 152 CA ASN A 11 2.573 -0.326 -1.713 1.00 0.00 C ATOM 153 C ASN A 11 3.921 -0.575 -2.349 1.00 0.00 C ATOM 154 O ASN A 11 4.947 -0.579 -1.677 1.00 0.00 O ATOM 155 CB ASN A 11 1.736 -1.521 -1.257 1.00 0.00 C ATOM 156 CG ASN A 11 1.803 -2.855 -1.974 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.752 -3.195 -2.670 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.759 -3.640 -1.721 1.00 0.00 N ATOM 0 H ASN A 11 1.208 -0.085 -3.213 1.00 0.00 H new ATOM 0 HA ASN A 11 2.884 0.172 -0.795 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.993 -1.708 -0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.694 -1.203 -1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.721 -4.580 -2.115 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.003 -3.302 -1.133 1.00 0.00 H new ATOM 165 N MET A 12 3.896 -0.608 -3.674 1.00 0.00 N ATOM 166 CA MET A 12 5.070 -0.391 -4.494 1.00 0.00 C ATOM 167 C MET A 12 5.616 1.014 -4.252 1.00 0.00 C ATOM 168 O MET A 12 6.811 1.200 -4.045 1.00 0.00 O ATOM 169 CB MET A 12 4.714 -0.633 -5.962 1.00 0.00 C ATOM 170 CG MET A 12 4.185 -2.060 -6.113 1.00 0.00 C ATOM 171 SD MET A 12 3.946 -2.589 -7.828 1.00 0.00 S ATOM 172 CE MET A 12 3.627 -4.351 -7.553 1.00 0.00 C ATOM 0 H MET A 12 3.048 -0.789 -4.212 1.00 0.00 H new ATOM 0 HA MET A 12 5.858 -1.094 -4.224 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.963 0.085 -6.291 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.592 -0.487 -6.592 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.879 -2.746 -5.627 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.235 -2.141 -5.585 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.455 -4.843 -8.510 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.488 -4.804 -7.061 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.746 -4.467 -6.922 1.00 0.00 H new ATOM 182 N SER A 13 4.719 2.000 -4.248 1.00 0.00 N ATOM 183 CA SER A 13 5.062 3.384 -3.951 1.00 0.00 C ATOM 184 C SER A 13 5.561 3.559 -2.508 1.00 0.00 C ATOM 185 O SER A 13 6.413 4.405 -2.250 1.00 0.00 O ATOM 186 CB SER A 13 3.865 4.292 -4.272 1.00 0.00 C ATOM 187 OG SER A 13 3.601 4.258 -5.659 1.00 0.00 O ATOM 0 H SER A 13 3.730 1.857 -4.452 1.00 0.00 H new ATOM 0 HA SER A 13 5.896 3.681 -4.587 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.987 3.963 -3.717 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.076 5.314 -3.957 1.00 0.00 H new ATOM 0 HG SER A 13 3.001 3.510 -5.860 1.00 0.00 H new ATOM 193 N ASN A 14 5.012 2.791 -1.562 1.00 0.00 N ATOM 194 CA ASN A 14 5.202 2.978 -0.128 1.00 0.00 C ATOM 195 C ASN A 14 5.350 1.639 0.595 1.00 0.00 C ATOM 196 O ASN A 14 4.490 1.261 1.402 1.00 0.00 O ATOM 197 CB ASN A 14 4.026 3.742 0.484 1.00 0.00 C ATOM 198 CG ASN A 14 3.826 5.127 -0.099 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.360 6.097 0.432 1.00 0.00 O ATOM 200 ND2 ASN A 14 3.040 5.220 -1.166 1.00 0.00 N ATOM 0 H ASN A 14 4.407 2.001 -1.783 1.00 0.00 H new ATOM 0 HA ASN A 14 6.118 3.555 -0.002 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.114 3.162 0.340 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.182 3.830 1.559 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.854 6.131 -1.585 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.622 4.380 -1.566 1.00 0.00 H new ATOM 207 N PRO A 15 6.474 0.942 0.391 1.00 0.00 N ATOM 208 CA PRO A 15 6.739 -0.300 1.092 1.00 0.00 C ATOM 209 C PRO A 15 6.732 -0.074 2.604 1.00 0.00 C ATOM 210 O PRO A 15 6.302 -0.943 3.359 1.00 0.00 O ATOM 211 CB PRO A 15 8.085 -0.802 0.567 1.00 0.00 C ATOM 212 CG PRO A 15 8.752 0.445 -0.018 1.00 0.00 C ATOM 213 CD PRO A 15 7.579 1.308 -0.475 1.00 0.00 C ATOM 0 HA PRO A 15 5.970 -1.051 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.686 -1.237 1.365 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.953 -1.575 -0.190 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.360 0.959 0.726 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.411 0.193 -0.849 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.813 2.369 -0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.337 1.121 -1.521 1.00 0.00 H new ATOM 221 N GLN A 16 7.138 1.129 3.023 1.00 0.00 N ATOM 222 CA GLN A 16 7.095 1.608 4.394 1.00 0.00 C ATOM 223 C GLN A 16 5.802 1.254 5.136 1.00 0.00 C ATOM 224 O GLN A 16 5.840 0.943 6.324 1.00 0.00 O ATOM 225 CB GLN A 16 7.396 3.116 4.413 1.00 0.00 C ATOM 226 CG GLN A 16 6.364 3.971 3.657 1.00 0.00 C ATOM 227 CD GLN A 16 6.792 5.436 3.549 1.00 0.00 C ATOM 228 OE1 GLN A 16 7.644 5.892 4.304 1.00 0.00 O ATOM 229 NE2 GLN A 16 6.225 6.198 2.615 1.00 0.00 N ATOM 0 H GLN A 16 7.522 1.821 2.380 1.00 0.00 H new ATOM 0 HA GLN A 16 7.869 1.083 4.953 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.443 3.453 5.448 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.381 3.285 3.978 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.219 3.562 2.657 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.403 3.912 4.167 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.518 5.803 1.995 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.498 7.176 2.520 1.00 0.00 H new ATOM 238 N ILE A 17 4.662 1.294 4.442 1.00 0.00 N ATOM 239 CA ILE A 17 3.373 0.941 5.038 1.00 0.00 C ATOM 240 C ILE A 17 3.092 -0.539 4.875 1.00 0.00 C ATOM 241 O ILE A 17 2.640 -1.252 5.776 1.00 0.00 O ATOM 242 CB ILE A 17 2.200 1.725 4.421 1.00 0.00 C ATOM 243 CG1 ILE A 17 2.586 3.117 3.952 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.019 1.753 5.401 1.00 0.00 C ATOM 245 CD1 ILE A 17 1.377 3.879 3.419 1.00 0.00 C ATOM 0 H ILE A 17 4.607 1.569 3.461 1.00 0.00 H new ATOM 0 HA ILE A 17 3.449 1.202 6.094 1.00 0.00 H new ATOM 0 HB ILE A 17 1.895 1.198 3.517 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.032 3.671 4.778 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.344 3.043 3.172 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.192 2.309 4.959 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.698 0.733 5.613 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.327 2.237 6.328 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.688 4.871 3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.948 3.337 2.577 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.630 3.974 4.207 1.00 0.00 H new ATOM 257 N CYS A 18 3.215 -0.905 3.616 1.00 0.00 N ATOM 258 CA CYS A 18 2.397 -1.910 2.970 1.00 0.00 C ATOM 259 C CYS A 18 3.238 -2.860 2.109 1.00 0.00 C ATOM 260 O CYS A 18 2.688 -3.648 1.347 1.00 0.00 O ATOM 261 CB CYS A 18 1.310 -1.188 2.157 1.00 0.00 C ATOM 262 SG CYS A 18 -0.091 -0.461 3.016 1.00 0.00 S ATOM 0 H CYS A 18 3.912 -0.497 2.993 1.00 0.00 H new ATOM 0 HA CYS A 18 1.924 -2.544 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.797 -0.393 1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.916 -1.900 1.431 1.00 0.00 H new HETATM 267 N NH2 A 19 4.562 -2.825 2.229 1.00 0.00 N TER 270 NH2 A 19