USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 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 1 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ -166:sc= -0.0537 (180deg=-0.463) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.624 -0.570 1.914 1.00 0.00 N ATOM 2 CA ARG A 1 12.851 0.173 1.652 1.00 0.00 C ATOM 3 C ARG A 1 12.777 0.997 0.368 1.00 0.00 C ATOM 4 O ARG A 1 13.454 2.014 0.243 1.00 0.00 O ATOM 5 CB ARG A 1 14.037 -0.789 1.587 1.00 0.00 C ATOM 6 CG ARG A 1 14.153 -1.684 2.810 1.00 0.00 C ATOM 7 CD ARG A 1 14.276 -0.872 4.090 1.00 0.00 C ATOM 8 NE ARG A 1 14.315 -1.727 5.277 1.00 0.00 N ATOM 9 CZ ARG A 1 15.332 -2.533 5.596 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.434 -2.553 4.849 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.250 -3.312 6.669 1.00 0.00 N ATOM 0 H3 ARG A 1 11.631 -0.917 2.895 1.00 0.00 H new ATOM 0 HA ARG A 1 12.984 0.875 2.475 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.942 -1.412 0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.957 -0.214 1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.278 -2.331 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.023 -2.333 2.705 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.181 -0.265 4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.434 -0.184 4.166 1.00 0.00 H new ATOM 0 HE ARG A 1 13.511 -1.706 5.904 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.505 -1.951 4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.207 -3.170 5.097 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.411 -3.295 7.249 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.026 -3.927 6.913 1.00 0.00 H new ATOM 25 N ARG A 2 11.982 0.549 -0.596 1.00 0.00 N ATOM 26 CA ARG A 2 11.864 1.259 -1.870 1.00 0.00 C ATOM 27 C ARG A 2 10.406 1.450 -2.271 1.00 0.00 C ATOM 28 O ARG A 2 10.012 2.523 -2.721 1.00 0.00 O ATOM 29 CB ARG A 2 12.607 0.503 -2.976 1.00 0.00 C ATOM 30 CG ARG A 2 14.106 0.388 -2.748 1.00 0.00 C ATOM 31 CD ARG A 2 14.775 1.756 -2.716 1.00 0.00 C ATOM 32 NE ARG A 2 16.214 1.667 -2.443 1.00 0.00 N ATOM 33 CZ ARG A 2 17.115 1.160 -3.293 1.00 0.00 C ATOM 34 NH1 ARG A 2 16.739 0.734 -4.497 1.00 0.00 N ATOM 35 NH2 ARG A 2 18.397 1.094 -2.944 1.00 0.00 N ATOM 0 H ARG A 2 11.413 -0.294 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 2 12.315 2.243 -1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.185 -0.498 -3.064 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.432 1.007 -3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.293 -0.131 -1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.550 -0.216 -3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.619 2.256 -3.672 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.300 2.372 -1.952 1.00 0.00 H new ATOM 0 HE ARG A 2 16.550 2.015 -1.545 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.760 0.793 -4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.430 0.349 -5.140 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.694 1.430 -2.028 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.083 0.707 -3.593 1.00 0.00 H new ATOM 49 N ILE A 3 9.614 0.403 -2.111 1.00 0.00 N ATOM 50 CA ILE A 3 8.203 0.456 -2.459 1.00 0.00 C ATOM 51 C ILE A 3 7.398 0.956 -1.270 1.00 0.00 C ATOM 52 O ILE A 3 7.667 0.571 -0.139 1.00 0.00 O ATOM 53 CB ILE A 3 7.678 -0.939 -2.872 1.00 0.00 C ATOM 54 CG1 ILE A 3 8.512 -1.510 -4.024 1.00 0.00 C ATOM 55 CG2 ILE A 3 6.205 -0.875 -3.258 1.00 0.00 C ATOM 56 CD1 ILE A 3 8.485 -0.662 -5.278 1.00 0.00 C ATOM 0 H ILE A 3 9.924 -0.496 -1.742 1.00 0.00 H new ATOM 0 HA ILE A 3 8.090 1.137 -3.302 1.00 0.00 H new ATOM 0 HB ILE A 3 7.774 -1.604 -2.014 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.545 -1.619 -3.693 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.147 -2.509 -4.264 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.860 -1.869 -3.544 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.621 -0.519 -2.409 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.078 -0.191 -4.097 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.098 -1.131 -6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.459 -0.573 -5.635 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.879 0.330 -5.055 1.00 0.00 H new ATOM 68 N CYS A 4 6.418 1.807 -1.529 1.00 0.00 N ATOM 69 CA CYS A 4 5.577 2.342 -0.471 1.00 0.00 C ATOM 70 C CYS A 4 4.269 2.852 -1.056 1.00 0.00 C ATOM 71 O CYS A 4 4.129 4.026 -1.401 1.00 0.00 O ATOM 72 CB CYS A 4 6.298 3.451 0.297 1.00 0.00 C ATOM 73 SG CYS A 4 5.604 3.770 1.952 1.00 0.00 S ATOM 0 H CYS A 4 6.185 2.142 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 4 5.357 1.541 0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.350 3.185 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.258 4.370 -0.287 1.00 0.00 H new ATOM 78 N ARG A 5 3.314 1.948 -1.173 1.00 0.00 N ATOM 79 CA ARG A 5 2.005 2.272 -1.711 1.00 0.00 C ATOM 80 C ARG A 5 0.931 1.592 -0.878 1.00 0.00 C ATOM 81 O ARG A 5 0.967 0.378 -0.681 1.00 0.00 O ATOM 82 CB ARG A 5 1.906 1.840 -3.178 1.00 0.00 C ATOM 83 CG ARG A 5 0.592 2.216 -3.850 1.00 0.00 C ATOM 84 CD ARG A 5 0.344 3.721 -3.813 1.00 0.00 C ATOM 85 NE ARG A 5 1.389 4.483 -4.509 1.00 0.00 N ATOM 86 CZ ARG A 5 1.575 4.485 -5.835 1.00 0.00 C ATOM 87 NH1 ARG A 5 0.766 3.789 -6.633 1.00 0.00 N ATOM 88 NH2 ARG A 5 2.563 5.201 -6.362 1.00 0.00 N ATOM 0 H ARG A 5 3.423 0.972 -0.899 1.00 0.00 H new ATOM 0 HA ARG A 5 1.857 3.351 -1.667 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.728 2.290 -3.734 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.036 0.759 -3.237 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.603 1.875 -4.885 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.230 1.700 -3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.622 3.938 -4.268 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.289 4.051 -2.776 1.00 0.00 H new ATOM 0 HE ARG A 5 2.018 5.051 -3.942 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.002 3.249 -6.235 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.915 3.796 -7.642 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.177 5.747 -5.757 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.708 5.205 -7.372 1.00 0.00 H new ATOM 102 N CYS A 6 -0.014 2.371 -0.380 1.00 0.00 N ATOM 103 CA CYS A 6 -1.082 1.828 0.441 1.00 0.00 C ATOM 104 C CYS A 6 -2.399 2.530 0.137 1.00 0.00 C ATOM 105 O CYS A 6 -2.460 3.758 0.079 1.00 0.00 O ATOM 106 CB CYS A 6 -0.725 1.977 1.923 1.00 0.00 C ATOM 107 SG CYS A 6 0.866 1.205 2.377 1.00 0.00 S ATOM 0 H CYS A 6 -0.063 3.379 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.200 0.769 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.689 3.037 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.518 1.534 2.525 1.00 0.00 H new ATOM 112 N ILE A 7 -3.446 1.738 -0.056 1.00 0.00 N ATOM 113 CA ILE A 7 -4.777 2.256 -0.352 1.00 0.00 C ATOM 114 C ILE A 7 -5.811 1.423 0.391 1.00 0.00 C ATOM 115 O ILE A 7 -5.763 0.192 0.357 1.00 0.00 O ATOM 116 CB ILE A 7 -5.108 2.213 -1.864 1.00 0.00 C ATOM 117 CG1 ILE A 7 -3.971 2.819 -2.697 1.00 0.00 C ATOM 118 CG2 ILE A 7 -6.416 2.947 -2.140 1.00 0.00 C ATOM 119 CD1 ILE A 7 -4.186 2.726 -4.194 1.00 0.00 C ATOM 0 H ILE A 7 -3.397 0.720 -0.012 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.798 3.298 -0.033 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.220 1.169 -2.156 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.852 3.867 -2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.039 2.314 -2.442 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.636 2.909 -3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.224 2.471 -1.585 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.323 3.987 -1.826 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.339 3.176 -4.712 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.274 1.679 -4.485 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.100 3.256 -4.464 1.00 0.00 H new ATOM 131 N CYS A 8 -6.731 2.092 1.060 1.00 0.00 N ATOM 132 CA CYS A 8 -7.775 1.419 1.822 1.00 0.00 C ATOM 133 C CYS A 8 -9.036 2.270 1.848 1.00 0.00 C ATOM 134 O CYS A 8 -8.964 3.497 1.787 1.00 0.00 O ATOM 135 CB CYS A 8 -7.309 1.136 3.257 1.00 0.00 C ATOM 136 SG CYS A 8 -5.859 0.033 3.372 1.00 0.00 S ATOM 0 H CYS A 8 -6.779 3.110 1.093 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.992 0.468 1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.070 2.082 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.134 0.691 3.814 1.00 0.00 H new ATOM 141 N GLY A 9 -10.185 1.615 1.931 1.00 0.00 N ATOM 142 CA GLY A 9 -11.445 2.323 1.962 1.00 0.00 C ATOM 143 C GLY A 9 -12.499 1.569 2.746 1.00 0.00 C ATOM 144 O GLY A 9 -12.181 0.863 3.700 1.00 0.00 O ATOM 0 H GLY A 9 -10.265 0.599 1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.297 3.307 2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.796 2.483 0.943 1.00 0.00 H new ATOM 148 N ARG A 10 -13.756 1.720 2.352 1.00 0.00 N ATOM 149 CA ARG A 10 -14.862 1.061 3.027 1.00 0.00 C ATOM 150 C ARG A 10 -15.046 -0.384 2.564 1.00 0.00 C ATOM 151 O ARG A 10 -16.159 -0.802 2.251 1.00 0.00 O ATOM 152 CB ARG A 10 -16.159 1.846 2.814 1.00 0.00 C ATOM 153 CG ARG A 10 -16.168 3.210 3.484 1.00 0.00 C ATOM 154 CD ARG A 10 -15.986 3.094 4.990 1.00 0.00 C ATOM 155 NE ARG A 10 -17.029 2.275 5.609 1.00 0.00 N ATOM 156 CZ ARG A 10 -17.087 1.997 6.913 1.00 0.00 C ATOM 157 NH1 ARG A 10 -16.164 2.480 7.740 1.00 0.00 N ATOM 158 NH2 ARG A 10 -18.070 1.239 7.389 1.00 0.00 N ATOM 0 H ARG A 10 -14.035 2.299 1.560 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.620 1.037 4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.322 1.976 1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.995 1.259 3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.372 3.826 3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.109 3.716 3.268 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.010 2.660 5.204 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.996 4.090 5.434 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.757 1.893 5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.410 3.064 7.378 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.210 2.266 8.736 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.781 0.869 6.757 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.114 1.027 8.386 1.00 0.00 H new ATOM 172 N GLY A 11 -13.961 -1.141 2.534 1.00 0.00 N ATOM 173 CA GLY A 11 -14.041 -2.529 2.123 1.00 0.00 C ATOM 174 C GLY A 11 -12.698 -3.083 1.706 1.00 0.00 C ATOM 175 O GLY A 11 -12.232 -4.081 2.251 1.00 0.00 O ATOM 0 H GLY A 11 -13.026 -0.821 2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.439 -3.126 2.944 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.742 -2.620 1.294 1.00 0.00 H new ATOM 179 N ILE A 12 -12.065 -2.432 0.742 1.00 0.00 N ATOM 180 CA ILE A 12 -10.764 -2.867 0.264 1.00 0.00 C ATOM 181 C ILE A 12 -9.659 -2.196 1.075 1.00 0.00 C ATOM 182 O ILE A 12 -9.837 -1.083 1.576 1.00 0.00 O ATOM 183 CB ILE A 12 -10.574 -2.566 -1.242 1.00 0.00 C ATOM 184 CG1 ILE A 12 -9.381 -3.345 -1.805 1.00 0.00 C ATOM 185 CG2 ILE A 12 -10.402 -1.071 -1.494 1.00 0.00 C ATOM 186 CD1 ILE A 12 -9.591 -4.846 -1.814 1.00 0.00 C ATOM 0 H ILE A 12 -12.432 -1.602 0.277 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.708 -3.948 0.394 1.00 0.00 H new ATOM 0 HB ILE A 12 -11.477 -2.891 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.184 -3.007 -2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.494 -3.113 -1.215 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.271 -0.895 -2.562 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -11.287 -0.539 -1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.525 -0.710 -0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.708 -5.335 -2.225 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.758 -5.196 -0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.458 -5.088 -2.428 1.00 0.00 H new ATOM 198 N CYS A 13 -8.531 -2.875 1.209 1.00 0.00 N ATOM 199 CA CYS A 13 -7.405 -2.341 1.962 1.00 0.00 C ATOM 200 C CYS A 13 -6.132 -3.111 1.631 1.00 0.00 C ATOM 201 O CYS A 13 -6.086 -4.336 1.741 1.00 0.00 O ATOM 202 CB CYS A 13 -7.691 -2.414 3.469 1.00 0.00 C ATOM 203 SG CYS A 13 -6.497 -1.517 4.522 1.00 0.00 S ATOM 0 H CYS A 13 -8.370 -3.798 0.806 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.264 -1.297 1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.688 -2.015 3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.705 -3.461 3.771 1.00 0.00 H new ATOM 208 N ARG A 14 -5.103 -2.385 1.222 1.00 0.00 N ATOM 209 CA ARG A 14 -3.826 -2.985 0.878 1.00 0.00 C ATOM 210 C ARG A 14 -2.709 -1.987 1.144 1.00 0.00 C ATOM 211 O ARG A 14 -2.787 -0.835 0.723 1.00 0.00 O ATOM 212 CB ARG A 14 -3.812 -3.414 -0.593 1.00 0.00 C ATOM 213 CG ARG A 14 -2.630 -4.299 -0.959 1.00 0.00 C ATOM 214 CD ARG A 14 -2.650 -5.603 -0.174 1.00 0.00 C ATOM 215 NE ARG A 14 -1.530 -6.485 -0.519 1.00 0.00 N ATOM 216 CZ ARG A 14 -1.400 -7.123 -1.691 1.00 0.00 C ATOM 217 NH1 ARG A 14 -2.344 -7.019 -2.624 1.00 0.00 N ATOM 218 NH2 ARG A 14 -0.331 -7.882 -1.918 1.00 0.00 N ATOM 0 H ARG A 14 -5.130 -1.370 1.120 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.673 -3.871 1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.736 -3.947 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.797 -2.524 -1.222 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.652 -4.515 -2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.700 -3.767 -0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.618 -5.381 0.893 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.589 -6.123 -0.364 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.800 -6.622 0.180 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.173 -6.451 -2.450 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.238 -7.507 -3.513 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.388 -7.978 -1.201 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.231 -8.368 -2.809 1.00 0.00 H new ATOM 232 N CYS A 15 -1.681 -2.423 1.848 1.00 0.00 N ATOM 233 CA CYS A 15 -0.569 -1.559 2.171 1.00 0.00 C ATOM 234 C CYS A 15 0.746 -2.289 1.940 1.00 0.00 C ATOM 235 O CYS A 15 0.980 -3.354 2.507 1.00 0.00 O ATOM 236 CB CYS A 15 -0.682 -1.099 3.629 1.00 0.00 C ATOM 237 SG CYS A 15 0.468 0.234 4.112 1.00 0.00 S ATOM 0 H CYS A 15 -1.596 -3.374 2.207 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.592 -0.683 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.702 -0.760 3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.512 -1.957 4.279 1.00 0.00 H new ATOM 242 N ILE A 16 1.597 -1.709 1.103 1.00 0.00 N ATOM 243 CA ILE A 16 2.889 -2.284 0.791 1.00 0.00 C ATOM 244 C ILE A 16 3.947 -1.192 0.853 1.00 0.00 C ATOM 245 O ILE A 16 4.030 -0.344 -0.033 1.00 0.00 O ATOM 246 CB ILE A 16 2.904 -2.937 -0.616 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.868 -4.066 -0.705 1.00 0.00 C ATOM 248 CG2 ILE A 16 4.296 -3.466 -0.955 1.00 0.00 C ATOM 249 CD1 ILE A 16 2.168 -5.251 0.195 1.00 0.00 C ATOM 0 H ILE A 16 1.407 -0.828 0.625 1.00 0.00 H new ATOM 0 HA ILE A 16 3.100 -3.064 1.523 1.00 0.00 H new ATOM 0 HB ILE A 16 2.641 -2.170 -1.344 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.887 -3.666 -0.448 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.810 -4.412 -1.737 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.282 -3.919 -1.946 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.011 -2.643 -0.943 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.590 -4.214 -0.218 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.391 -6.005 0.075 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.133 -5.678 -0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.196 -4.921 1.234 1.00 0.00 H new ATOM 261 N CYS A 17 4.744 -1.213 1.904 1.00 0.00 N ATOM 262 CA CYS A 17 5.787 -0.220 2.086 1.00 0.00 C ATOM 263 C CYS A 17 7.022 -0.873 2.689 1.00 0.00 C ATOM 264 O CYS A 17 6.917 -1.825 3.462 1.00 0.00 O ATOM 265 CB CYS A 17 5.296 0.919 2.988 1.00 0.00 C ATOM 266 SG CYS A 17 6.446 2.331 3.115 1.00 0.00 S ATOM 0 H CYS A 17 4.689 -1.909 2.648 1.00 0.00 H new ATOM 0 HA CYS A 17 6.044 0.200 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.339 1.279 2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.115 0.523 3.987 1.00 0.00 H new ATOM 271 N GLY A 18 8.188 -0.374 2.316 1.00 0.00 N ATOM 272 CA GLY A 18 9.421 -0.932 2.814 1.00 0.00 C ATOM 273 C GLY A 18 10.613 -0.031 2.579 1.00 0.00 C ATOM 274 O GLY A 18 10.633 1.115 3.015 1.00 0.00 O ATOM 0 H GLY A 18 8.301 0.411 1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.322 -1.123 3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.599 -1.894 2.333 1.00 0.00 H new TER 278 GLY A 18