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= 1.65 K(o=3.4,f=-6.1) USER MOD Set 1.2: A 16 GLN : amide:sc= 1.74 K(o=3.4,f=-6.1!) USER MOD Single : A 1 ARG N :NH3+ -118:sc= 0.227 (180deg=0.00408) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 30:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.505 K(o=-0.51,f=-3.6!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 11 ASN : amide:sc= -0.993! C(o=-0.99!,f=-8.8!) USER MOD Single : A 12 MET CE :methyl 179:sc= 0 (180deg=-0.00255) USER MOD Single : A 13 SER OG : rot 91:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.712 -1.547 8.324 1.00 0.00 N ATOM 2 CA ARG A 1 -4.573 -1.429 7.395 1.00 0.00 C ATOM 3 C ARG A 1 -4.877 -0.247 6.488 1.00 0.00 C ATOM 4 O ARG A 1 -6.058 0.057 6.338 1.00 0.00 O ATOM 5 CB ARG A 1 -4.422 -2.708 6.554 1.00 0.00 C ATOM 6 CG ARG A 1 -3.022 -2.960 5.975 1.00 0.00 C ATOM 7 CD ARG A 1 -2.069 -3.543 7.030 1.00 0.00 C ATOM 8 NE ARG A 1 -0.855 -4.117 6.420 1.00 0.00 N ATOM 9 CZ ARG A 1 0.369 -3.562 6.373 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.577 -2.310 6.788 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.405 -4.257 5.897 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.380 -1.407 9.300 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.424 -0.825 8.094 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.136 -2.492 8.235 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.641 -1.286 7.942 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.699 -3.562 7.172 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.134 -2.666 5.730 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.095 -3.646 5.131 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.613 -2.025 5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.786 -2.761 7.735 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.587 -4.314 7.601 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.955 -5.035 5.987 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.200 -1.757 7.149 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.513 -1.907 6.744 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.270 -5.213 5.567 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.332 -3.832 5.863 1.00 0.00 H new ATOM 27 N ASP A 2 -3.861 0.396 5.915 1.00 0.00 N ATOM 28 CA ASP A 2 -4.074 1.433 4.918 1.00 0.00 C ATOM 29 C ASP A 2 -4.779 0.808 3.701 1.00 0.00 C ATOM 30 O ASP A 2 -4.251 -0.151 3.140 1.00 0.00 O ATOM 31 CB ASP A 2 -2.721 2.052 4.545 1.00 0.00 C ATOM 32 CG ASP A 2 -2.844 3.177 3.522 1.00 0.00 C ATOM 33 OD1 ASP A 2 -3.766 3.108 2.678 1.00 0.00 O ATOM 34 OD2 ASP A 2 -1.994 4.085 3.597 1.00 0.00 O ATOM 0 H ASP A 2 -2.880 0.213 6.128 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.709 2.230 5.306 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.243 2.437 5.446 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.069 1.275 4.146 1.00 0.00 H new HETATM 39 N HYP A 3 -5.954 1.304 3.283 1.00 0.00 N HETATM 40 CA HYP A 3 -6.637 0.868 2.075 1.00 0.00 C HETATM 41 C HYP A 3 -5.704 0.656 0.878 1.00 0.00 C HETATM 42 O HYP A 3 -5.865 -0.295 0.111 1.00 0.00 O HETATM 43 CB HYP A 3 -7.666 1.962 1.786 1.00 0.00 C HETATM 44 CG HYP A 3 -8.013 2.484 3.175 1.00 0.00 C HETATM 45 CD HYP A 3 -6.673 2.403 3.902 1.00 0.00 C HETATM 46 OD1 HYP A 3 -8.950 1.608 3.802 1.00 0.00 O HETATM 0 HD23 HYP A 3 -6.816 2.226 4.968 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -6.119 3.337 3.806 1.00 0.00 H new HETATM 0 HG HYP A 3 -8.456 3.480 3.171 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -9.168 1.947 4.695 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.253 2.747 1.152 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -8.543 1.566 1.273 1.00 0.00 H new HETATM 0 HA HYP A 3 -7.090 -0.111 2.231 1.00 0.00 H new ATOM 54 N CYS A 4 -4.743 1.559 0.686 1.00 0.00 N ATOM 55 CA CYS A 4 -3.852 1.553 -0.459 1.00 0.00 C ATOM 56 C CYS A 4 -2.971 0.290 -0.458 1.00 0.00 C ATOM 57 O CYS A 4 -2.602 -0.183 -1.527 1.00 0.00 O ATOM 58 CB CYS A 4 -3.094 2.888 -0.486 1.00 0.00 C ATOM 59 SG CYS A 4 -1.542 2.843 0.392 1.00 0.00 S ATOM 0 H CYS A 4 -4.564 2.325 1.336 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.401 1.488 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.908 3.170 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.725 3.664 -0.053 1.00 0.00 H new ATOM 64 N CYS A 5 -2.699 -0.331 0.699 1.00 0.00 N ATOM 65 CA CYS A 5 -1.950 -1.598 0.755 1.00 0.00 C ATOM 66 C CYS A 5 -2.638 -2.698 -0.067 1.00 0.00 C ATOM 67 O CYS A 5 -1.978 -3.604 -0.571 1.00 0.00 O ATOM 68 CB CYS A 5 -1.691 -2.027 2.200 1.00 0.00 C ATOM 69 SG CYS A 5 -1.422 -3.763 2.667 1.00 0.00 S ATOM 0 H CYS A 5 -2.987 0.023 1.611 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.976 -1.429 0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.815 -1.473 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.538 -1.673 2.788 1.00 0.00 H new ATOM 74 N TYR A 6 -3.956 -2.596 -0.256 1.00 0.00 N ATOM 75 CA TYR A 6 -4.716 -3.543 -1.066 1.00 0.00 C ATOM 76 C TYR A 6 -4.768 -3.113 -2.536 1.00 0.00 C ATOM 77 O TYR A 6 -5.566 -3.637 -3.314 1.00 0.00 O ATOM 78 CB TYR A 6 -6.128 -3.637 -0.483 1.00 0.00 C ATOM 79 CG TYR A 6 -6.154 -4.018 0.985 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.587 -5.236 1.404 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.660 -3.120 1.942 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.540 -5.560 2.771 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.604 -3.439 3.309 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.057 -4.665 3.722 1.00 0.00 C ATOM 85 OH TYR A 6 -6.025 -4.983 5.048 1.00 0.00 O ATOM 0 H TYR A 6 -4.524 -1.853 0.150 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.227 -4.517 -1.040 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.629 -2.677 -0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.698 -4.372 -1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.187 -5.923 0.673 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.093 -2.183 1.625 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.107 -6.496 3.090 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.981 -2.742 4.042 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.252 -5.558 5.228 1.00 0.00 H new ATOM 95 N HIS A 7 -3.980 -2.109 -2.924 1.00 0.00 N ATOM 96 CA HIS A 7 -3.958 -1.505 -4.247 1.00 0.00 C ATOM 97 C HIS A 7 -2.485 -1.320 -4.642 1.00 0.00 C ATOM 98 O HIS A 7 -1.953 -0.225 -4.458 1.00 0.00 O ATOM 99 CB HIS A 7 -4.715 -0.169 -4.201 1.00 0.00 C ATOM 100 CG HIS A 7 -6.128 -0.259 -3.661 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.916 -1.395 -3.771 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.841 0.662 -2.936 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.068 -1.132 -3.136 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.066 0.107 -2.618 1.00 0.00 N ATOM 0 H HIS A 7 -3.309 -1.677 -2.289 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.450 -2.132 -4.991 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.150 0.532 -3.587 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.751 0.247 -5.208 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.667 -2.264 -4.244 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.503 1.650 -2.661 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.891 -1.827 -3.052 1.00 0.00 H new ATOM 113 N PRO A 8 -1.843 -2.380 -5.170 1.00 0.00 N ATOM 114 CA PRO A 8 -0.403 -2.536 -5.351 1.00 0.00 C ATOM 115 C PRO A 8 0.382 -1.253 -5.598 1.00 0.00 C ATOM 116 O PRO A 8 1.359 -0.967 -4.910 1.00 0.00 O ATOM 117 CB PRO A 8 -0.255 -3.555 -6.475 1.00 0.00 C ATOM 118 CG PRO A 8 -1.405 -4.510 -6.163 1.00 0.00 C ATOM 119 CD PRO A 8 -2.509 -3.577 -5.665 1.00 0.00 C ATOM 0 HA PRO A 8 0.048 -2.873 -4.418 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.355 -3.099 -7.460 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.713 -4.055 -6.452 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.717 -5.067 -7.047 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.126 -5.243 -5.406 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.202 -3.331 -6.470 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.092 -4.052 -4.876 1.00 0.00 H new ATOM 127 N THR A 9 -0.059 -0.473 -6.580 1.00 0.00 N ATOM 128 CA THR A 9 0.498 0.818 -6.924 1.00 0.00 C ATOM 129 C THR A 9 0.898 1.625 -5.686 1.00 0.00 C ATOM 130 O THR A 9 2.040 2.077 -5.599 1.00 0.00 O ATOM 131 CB THR A 9 -0.551 1.558 -7.761 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.075 0.666 -8.726 1.00 0.00 O ATOM 133 CG2 THR A 9 0.042 2.791 -8.440 1.00 0.00 C ATOM 0 H THR A 9 -0.843 -0.738 -7.176 1.00 0.00 H new ATOM 0 HA THR A 9 1.418 0.684 -7.493 1.00 0.00 H new ATOM 0 HB THR A 9 -1.347 1.905 -7.103 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.749 1.128 -9.267 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.730 3.291 -9.025 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.424 3.475 -7.682 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.856 2.488 -9.098 1.00 0.00 H new ATOM 141 N CYS A 10 -0.027 1.785 -4.730 1.00 0.00 N ATOM 142 CA CYS A 10 0.210 2.547 -3.511 1.00 0.00 C ATOM 143 C CYS A 10 1.501 2.136 -2.840 1.00 0.00 C ATOM 144 O CYS A 10 2.335 2.953 -2.480 1.00 0.00 O ATOM 145 CB CYS A 10 -0.855 2.363 -2.482 1.00 0.00 C ATOM 146 SG CYS A 10 -0.437 3.526 -1.124 1.00 0.00 S ATOM 0 H CYS A 10 -0.963 1.385 -4.787 1.00 0.00 H new ATOM 0 HA CYS A 10 0.235 3.584 -3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.840 2.580 -2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.880 1.334 -2.123 1.00 0.00 H new ATOM 151 N ASN A 11 1.512 0.861 -2.487 1.00 0.00 N ATOM 152 CA ASN A 11 2.326 0.286 -1.464 1.00 0.00 C ATOM 153 C ASN A 11 3.636 -0.245 -2.003 1.00 0.00 C ATOM 154 O ASN A 11 4.659 -0.181 -1.329 1.00 0.00 O ATOM 155 CB ASN A 11 1.453 -0.660 -0.658 1.00 0.00 C ATOM 156 CG ASN A 11 0.736 -1.748 -1.430 1.00 0.00 C ATOM 157 OD1 ASN A 11 0.134 -1.507 -2.468 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.634 -2.895 -0.788 1.00 0.00 N ATOM 0 H ASN A 11 0.913 0.172 -2.942 1.00 0.00 H new ATOM 0 HA ASN A 11 2.690 1.031 -0.757 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.076 -1.135 0.100 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.705 -0.067 -0.131 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.031 -3.632 -1.154 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.158 -3.045 0.074 1.00 0.00 H new ATOM 165 N MET A 12 3.634 -0.589 -3.283 1.00 0.00 N ATOM 166 CA MET A 12 4.850 -0.547 -4.080 1.00 0.00 C ATOM 167 C MET A 12 5.475 0.843 -3.984 1.00 0.00 C ATOM 168 O MET A 12 6.658 0.984 -3.690 1.00 0.00 O ATOM 169 CB MET A 12 4.540 -0.939 -5.525 1.00 0.00 C ATOM 170 CG MET A 12 4.097 -2.400 -5.540 1.00 0.00 C ATOM 171 SD MET A 12 3.735 -3.063 -7.185 1.00 0.00 S ATOM 172 CE MET A 12 3.613 -4.822 -6.772 1.00 0.00 C ATOM 0 H MET A 12 2.805 -0.900 -3.790 1.00 0.00 H new ATOM 0 HA MET A 12 5.574 -1.266 -3.696 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.756 -0.300 -5.932 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.421 -0.803 -6.153 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.878 -3.007 -5.082 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.208 -2.502 -4.918 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.374 -5.391 -7.670 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.564 -5.167 -6.366 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.827 -4.968 -6.031 1.00 0.00 H new ATOM 182 N SER A 13 4.647 1.869 -4.160 1.00 0.00 N ATOM 183 CA SER A 13 5.045 3.261 -3.991 1.00 0.00 C ATOM 184 C SER A 13 5.192 3.685 -2.517 1.00 0.00 C ATOM 185 O SER A 13 5.506 4.846 -2.268 1.00 0.00 O ATOM 186 CB SER A 13 4.040 4.158 -4.735 1.00 0.00 C ATOM 187 OG SER A 13 4.036 3.833 -6.110 1.00 0.00 O ATOM 0 H SER A 13 3.669 1.754 -4.427 1.00 0.00 H new ATOM 0 HA SER A 13 6.041 3.377 -4.419 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.042 4.026 -4.318 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.305 5.207 -4.600 1.00 0.00 H new ATOM 0 HG SER A 13 3.355 3.150 -6.283 1.00 0.00 H new ATOM 193 N ASN A 14 4.949 2.798 -1.537 1.00 0.00 N ATOM 194 CA ASN A 14 5.075 3.075 -0.115 1.00 0.00 C ATOM 195 C ASN A 14 5.399 1.795 0.653 1.00 0.00 C ATOM 196 O ASN A 14 4.581 1.298 1.431 1.00 0.00 O ATOM 197 CB ASN A 14 3.805 3.704 0.472 1.00 0.00 C ATOM 198 CG ASN A 14 3.567 5.134 0.006 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.080 6.078 0.602 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.777 5.311 -1.047 1.00 0.00 N ATOM 0 H ASN A 14 4.651 1.842 -1.730 1.00 0.00 H new ATOM 0 HA ASN A 14 5.889 3.792 -0.008 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.945 3.093 0.197 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.871 3.691 1.560 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.580 6.253 -1.384 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.367 4.505 -1.519 1.00 0.00 H new ATOM 207 N PRO A 15 6.602 1.257 0.461 1.00 0.00 N ATOM 208 CA PRO A 15 7.079 0.074 1.144 1.00 0.00 C ATOM 209 C PRO A 15 6.807 0.090 2.649 1.00 0.00 C ATOM 210 O PRO A 15 6.477 -0.945 3.229 1.00 0.00 O ATOM 211 CB PRO A 15 8.574 0.013 0.823 1.00 0.00 C ATOM 212 CG PRO A 15 8.678 0.713 -0.534 1.00 0.00 C ATOM 213 CD PRO A 15 7.593 1.780 -0.448 1.00 0.00 C ATOM 0 HA PRO A 15 6.549 -0.815 0.803 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.168 0.520 1.583 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.932 -1.015 0.772 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.664 1.151 -0.689 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.502 0.023 -1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.000 2.723 -0.083 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.160 1.977 -1.428 1.00 0.00 H new ATOM 221 N GLN A 16 6.917 1.272 3.267 1.00 0.00 N ATOM 222 CA GLN A 16 6.812 1.464 4.702 1.00 0.00 C ATOM 223 C GLN A 16 5.508 0.946 5.308 1.00 0.00 C ATOM 224 O GLN A 16 5.487 0.633 6.495 1.00 0.00 O ATOM 225 CB GLN A 16 7.087 2.925 5.084 1.00 0.00 C ATOM 226 CG GLN A 16 5.970 3.926 4.748 1.00 0.00 C ATOM 227 CD GLN A 16 5.988 4.434 3.310 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.651 3.874 2.441 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.234 5.496 3.051 1.00 0.00 N ATOM 0 H GLN A 16 7.086 2.141 2.760 1.00 0.00 H new ATOM 0 HA GLN A 16 7.590 0.843 5.146 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.279 2.970 6.156 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.000 3.246 4.582 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.007 3.454 4.941 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.049 4.779 5.422 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.697 5.935 3.799 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.192 5.873 2.104 1.00 0.00 H new ATOM 238 N ILE A 17 4.437 0.814 4.516 1.00 0.00 N ATOM 239 CA ILE A 17 3.226 0.182 5.035 1.00 0.00 C ATOM 240 C ILE A 17 3.308 -1.315 4.830 1.00 0.00 C ATOM 241 O ILE A 17 3.089 -2.124 5.736 1.00 0.00 O ATOM 242 CB ILE A 17 1.914 0.734 4.425 1.00 0.00 C ATOM 243 CG1 ILE A 17 2.070 1.251 2.993 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.280 1.804 5.319 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.760 1.705 2.371 1.00 0.00 C ATOM 0 H ILE A 17 4.385 1.126 3.546 1.00 0.00 H new ATOM 0 HA ILE A 17 3.183 0.423 6.097 1.00 0.00 H new ATOM 0 HB ILE A 17 1.241 -0.121 4.372 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.773 2.084 2.989 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.504 0.464 2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.362 2.167 4.857 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.050 1.374 6.294 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.976 2.634 5.443 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.942 2.059 1.356 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.061 0.869 2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.335 2.513 2.967 1.00 0.00 H new ATOM 257 N CYS A 18 3.373 -1.613 3.556 1.00 0.00 N ATOM 258 CA CYS A 18 2.959 -2.861 2.960 1.00 0.00 C ATOM 259 C CYS A 18 3.737 -3.096 1.666 1.00 0.00 C ATOM 260 O CYS A 18 3.152 -3.473 0.656 1.00 0.00 O ATOM 261 CB CYS A 18 1.441 -2.745 2.802 1.00 0.00 C ATOM 262 SG CYS A 18 0.514 -4.179 2.179 1.00 0.00 S ATOM 0 H CYS A 18 3.737 -0.954 2.867 1.00 0.00 H new ATOM 0 HA CYS A 18 3.179 -3.743 3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.027 -2.482 3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.242 -1.907 2.134 1.00 0.00 H new HETATM 267 N NH2 A 19 5.036 -2.812 1.665 1.00 0.00 N TER 270 NH2 A 19