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 H3 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ -161:sc= -0.0117 (180deg=-0.301) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.931 -0.364 1.751 1.00 0.00 N ATOM 2 CA ARG A 1 13.083 -0.191 0.856 1.00 0.00 C ATOM 3 C ARG A 1 12.852 0.887 -0.207 1.00 0.00 C ATOM 4 O ARG A 1 13.440 1.967 -0.134 1.00 0.00 O ATOM 5 CB ARG A 1 13.454 -1.519 0.179 1.00 0.00 C ATOM 6 CG ARG A 1 13.940 -2.601 1.138 1.00 0.00 C ATOM 7 CD ARG A 1 15.352 -2.329 1.651 1.00 0.00 C ATOM 8 NE ARG A 1 15.411 -1.230 2.624 1.00 0.00 N ATOM 9 CZ ARG A 1 14.923 -1.296 3.868 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.355 -2.415 4.311 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.016 -0.241 4.673 1.00 0.00 N ATOM 0 H2 ARG A 1 12.236 -0.846 2.620 1.00 0.00 H new ATOM 0 HA ARG A 1 13.910 0.141 1.483 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.584 -1.893 -0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.232 -1.331 -0.561 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.255 -2.668 1.983 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.919 -3.567 0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.745 -3.235 2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.000 -2.094 0.806 1.00 0.00 H new ATOM 0 HE ARG A 1 15.853 -0.359 2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.289 -3.230 3.701 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.985 -2.458 5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.459 0.616 4.341 1.00 0.00 H new ATOM 0 HH22 ARG A 1 14.645 -0.289 5.622 1.00 0.00 H new ATOM 25 N ARG A 2 12.016 0.591 -1.191 1.00 0.00 N ATOM 26 CA ARG A 2 11.734 1.535 -2.271 1.00 0.00 C ATOM 27 C ARG A 2 10.254 1.560 -2.630 1.00 0.00 C ATOM 28 O ARG A 2 9.734 2.584 -3.064 1.00 0.00 O ATOM 29 CB ARG A 2 12.556 1.187 -3.520 1.00 0.00 C ATOM 30 CG ARG A 2 14.031 1.565 -3.430 1.00 0.00 C ATOM 31 CD ARG A 2 14.235 3.076 -3.459 1.00 0.00 C ATOM 32 NE ARG A 2 13.805 3.721 -2.217 1.00 0.00 N ATOM 33 CZ ARG A 2 13.733 5.040 -2.045 1.00 0.00 C ATOM 34 NH1 ARG A 2 14.056 5.864 -3.037 1.00 0.00 N ATOM 35 NH2 ARG A 2 13.333 5.534 -0.876 1.00 0.00 N ATOM 0 H ARG A 2 11.518 -0.296 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 2 12.015 2.525 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.479 0.115 -3.704 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.116 1.690 -4.381 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.454 1.159 -2.511 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.573 1.110 -4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.289 3.294 -3.633 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.680 3.499 -4.296 1.00 0.00 H new ATOM 0 HE ARG A 2 13.544 3.122 -1.434 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.360 5.487 -3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.999 6.873 -2.901 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.083 4.903 -0.115 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.277 6.544 -0.741 1.00 0.00 H new ATOM 49 N ILE A 3 9.580 0.433 -2.453 1.00 0.00 N ATOM 50 CA ILE A 3 8.165 0.347 -2.770 1.00 0.00 C ATOM 51 C ILE A 3 7.336 0.779 -1.570 1.00 0.00 C ATOM 52 O ILE A 3 7.583 0.342 -0.449 1.00 0.00 O ATOM 53 CB ILE A 3 7.767 -1.088 -3.179 1.00 0.00 C ATOM 54 CG1 ILE A 3 8.649 -1.576 -4.334 1.00 0.00 C ATOM 55 CG2 ILE A 3 6.295 -1.145 -3.570 1.00 0.00 C ATOM 56 CD1 ILE A 3 8.408 -3.020 -4.718 1.00 0.00 C ATOM 0 H ILE A 3 9.989 -0.430 -2.093 1.00 0.00 H new ATOM 0 HA ILE A 3 7.971 1.012 -3.612 1.00 0.00 H new ATOM 0 HB ILE A 3 7.919 -1.746 -2.324 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.474 -0.944 -5.205 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.696 -1.453 -4.056 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.033 -2.164 -3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.682 -0.836 -2.724 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.116 -0.476 -4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.068 -3.293 -5.541 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.611 -3.663 -3.862 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.371 -3.146 -5.028 1.00 0.00 H new ATOM 68 N CYS A 4 6.366 1.646 -1.808 1.00 0.00 N ATOM 69 CA CYS A 4 5.514 2.141 -0.742 1.00 0.00 C ATOM 70 C CYS A 4 4.136 2.485 -1.292 1.00 0.00 C ATOM 71 O CYS A 4 3.955 3.492 -1.978 1.00 0.00 O ATOM 72 CB CYS A 4 6.153 3.372 -0.093 1.00 0.00 C ATOM 73 SG CYS A 4 5.509 3.768 1.563 1.00 0.00 S ATOM 0 H CYS A 4 6.150 2.021 -2.731 1.00 0.00 H new ATOM 0 HA CYS A 4 5.402 1.365 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.229 3.213 -0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.999 4.232 -0.745 1.00 0.00 H new ATOM 78 N ARG A 5 3.167 1.634 -0.996 1.00 0.00 N ATOM 79 CA ARG A 5 1.802 1.835 -1.451 1.00 0.00 C ATOM 80 C ARG A 5 0.829 1.493 -0.332 1.00 0.00 C ATOM 81 O ARG A 5 0.925 0.424 0.271 1.00 0.00 O ATOM 82 CB ARG A 5 1.520 0.973 -2.685 1.00 0.00 C ATOM 83 CG ARG A 5 0.221 1.323 -3.396 1.00 0.00 C ATOM 84 CD ARG A 5 0.222 2.764 -3.888 1.00 0.00 C ATOM 85 NE ARG A 5 1.361 3.047 -4.766 1.00 0.00 N ATOM 86 CZ ARG A 5 1.604 4.240 -5.314 1.00 0.00 C ATOM 87 NH1 ARG A 5 0.776 5.259 -5.096 1.00 0.00 N ATOM 88 NH2 ARG A 5 2.675 4.412 -6.084 1.00 0.00 N ATOM 0 H ARG A 5 3.303 0.791 -0.438 1.00 0.00 H new ATOM 0 HA ARG A 5 1.671 2.882 -1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.347 1.079 -3.387 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.488 -0.074 -2.385 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.075 0.650 -4.241 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.618 1.170 -2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.706 2.964 -4.423 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.248 3.439 -3.032 1.00 0.00 H new ATOM 0 HE ARG A 5 2.008 2.286 -4.971 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.048 5.130 -4.508 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.965 6.169 -5.516 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.310 3.633 -6.256 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.861 5.323 -6.503 1.00 0.00 H new ATOM 102 N CYS A 6 -0.102 2.387 -0.053 1.00 0.00 N ATOM 103 CA CYS A 6 -1.072 2.146 1.000 1.00 0.00 C ATOM 104 C CYS A 6 -2.405 2.771 0.641 1.00 0.00 C ATOM 105 O CYS A 6 -2.480 3.938 0.254 1.00 0.00 O ATOM 106 CB CYS A 6 -0.556 2.698 2.326 1.00 0.00 C ATOM 107 SG CYS A 6 -1.445 2.096 3.798 1.00 0.00 S ATOM 0 H CYS A 6 -0.207 3.279 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.217 1.071 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.499 2.441 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.618 3.786 2.300 1.00 0.00 H new ATOM 112 N ILE A 7 -3.447 1.972 0.755 1.00 0.00 N ATOM 113 CA ILE A 7 -4.800 2.403 0.441 1.00 0.00 C ATOM 114 C ILE A 7 -5.806 1.605 1.259 1.00 0.00 C ATOM 115 O ILE A 7 -5.576 0.436 1.567 1.00 0.00 O ATOM 116 CB ILE A 7 -5.103 2.253 -1.070 1.00 0.00 C ATOM 117 CG1 ILE A 7 -6.529 2.717 -1.394 1.00 0.00 C ATOM 118 CG2 ILE A 7 -4.885 0.814 -1.525 1.00 0.00 C ATOM 119 CD1 ILE A 7 -6.864 2.681 -2.870 1.00 0.00 C ATOM 0 H ILE A 7 -3.382 1.003 1.068 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.885 3.459 0.697 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.410 2.892 -1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.237 2.087 -0.855 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.662 3.734 -1.026 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.104 0.732 -2.590 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.849 0.528 -1.344 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.547 0.152 -0.967 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.888 3.023 -3.019 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.181 3.333 -3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.764 1.661 -3.241 1.00 0.00 H new ATOM 131 N CYS A 8 -6.914 2.234 1.611 1.00 0.00 N ATOM 132 CA CYS A 8 -7.948 1.575 2.393 1.00 0.00 C ATOM 133 C CYS A 8 -9.251 2.355 2.309 1.00 0.00 C ATOM 134 O CYS A 8 -9.258 3.584 2.375 1.00 0.00 O ATOM 135 CB CYS A 8 -7.507 1.430 3.852 1.00 0.00 C ATOM 136 SG CYS A 8 -8.630 0.442 4.901 1.00 0.00 S ATOM 0 H CYS A 8 -7.122 3.202 1.367 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.111 0.579 1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.518 0.973 3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.408 2.425 4.287 1.00 0.00 H new ATOM 141 N GLY A 9 -10.347 1.632 2.158 1.00 0.00 N ATOM 142 CA GLY A 9 -11.645 2.258 2.066 1.00 0.00 C ATOM 143 C GLY A 9 -12.735 1.376 2.628 1.00 0.00 C ATOM 144 O GLY A 9 -12.518 0.654 3.600 1.00 0.00 O ATOM 0 H GLY A 9 -10.359 0.614 2.097 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.630 3.205 2.605 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.865 2.487 1.023 1.00 0.00 H new ATOM 148 N ARG A 10 -13.913 1.430 2.029 1.00 0.00 N ATOM 149 CA ARG A 10 -15.031 0.634 2.488 1.00 0.00 C ATOM 150 C ARG A 10 -15.100 -0.706 1.760 1.00 0.00 C ATOM 151 O ARG A 10 -16.153 -1.096 1.262 1.00 0.00 O ATOM 152 CB ARG A 10 -16.347 1.402 2.325 1.00 0.00 C ATOM 153 CG ARG A 10 -16.470 2.627 3.227 1.00 0.00 C ATOM 154 CD ARG A 10 -16.423 2.257 4.708 1.00 0.00 C ATOM 155 NE ARG A 10 -15.055 2.010 5.184 1.00 0.00 N ATOM 156 CZ ARG A 10 -14.157 2.969 5.432 1.00 0.00 C ATOM 157 NH1 ARG A 10 -14.497 4.253 5.332 1.00 0.00 N ATOM 158 NH2 ARG A 10 -12.919 2.641 5.791 1.00 0.00 N ATOM 0 H ARG A 10 -14.117 2.019 1.222 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.876 0.430 3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.445 1.718 1.286 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.177 0.727 2.532 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.663 3.325 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.406 3.142 3.012 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.868 3.061 5.294 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.029 1.367 4.876 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.771 1.042 5.335 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.447 4.510 5.065 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.807 4.980 5.523 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.656 1.659 5.877 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.233 3.371 5.981 1.00 0.00 H new ATOM 172 N GLY A 11 -13.975 -1.407 1.708 1.00 0.00 N ATOM 173 CA GLY A 11 -13.942 -2.697 1.048 1.00 0.00 C ATOM 174 C GLY A 11 -12.535 -3.129 0.694 1.00 0.00 C ATOM 175 O GLY A 11 -12.099 -4.215 1.065 1.00 0.00 O ATOM 0 H GLY A 11 -13.087 -1.106 2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.396 -3.446 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.545 -2.653 0.141 1.00 0.00 H new ATOM 179 N ILE A 12 -11.822 -2.275 -0.022 1.00 0.00 N ATOM 180 CA ILE A 12 -10.458 -2.575 -0.422 1.00 0.00 C ATOM 181 C ILE A 12 -9.467 -1.862 0.485 1.00 0.00 C ATOM 182 O ILE A 12 -9.568 -0.656 0.704 1.00 0.00 O ATOM 183 CB ILE A 12 -10.189 -2.161 -1.883 1.00 0.00 C ATOM 184 CG1 ILE A 12 -11.276 -2.719 -2.807 1.00 0.00 C ATOM 185 CG2 ILE A 12 -8.811 -2.641 -2.327 1.00 0.00 C ATOM 186 CD1 ILE A 12 -11.141 -2.276 -4.248 1.00 0.00 C ATOM 0 H ILE A 12 -12.166 -1.368 -0.338 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.329 -3.654 -0.336 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.211 -1.073 -1.944 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -11.249 -3.808 -2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -12.252 -2.411 -2.432 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.637 -2.341 -3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.048 -2.198 -1.687 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.762 -3.727 -2.252 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.946 -2.712 -4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.199 -1.189 -4.301 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.181 -2.608 -4.642 1.00 0.00 H new ATOM 198 N CYS A 13 -8.507 -2.622 0.990 1.00 0.00 N ATOM 199 CA CYS A 13 -7.475 -2.091 1.866 1.00 0.00 C ATOM 200 C CYS A 13 -6.199 -2.915 1.744 1.00 0.00 C ATOM 201 O CYS A 13 -6.210 -4.136 1.896 1.00 0.00 O ATOM 202 CB CYS A 13 -7.950 -2.082 3.328 1.00 0.00 C ATOM 203 SG CYS A 13 -9.371 -0.983 3.655 1.00 0.00 S ATOM 0 H CYS A 13 -8.422 -3.621 0.804 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.268 -1.065 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.219 -3.098 3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.119 -1.780 3.965 1.00 0.00 H new ATOM 208 N ARG A 14 -5.102 -2.230 1.460 1.00 0.00 N ATOM 209 CA ARG A 14 -3.800 -2.860 1.311 1.00 0.00 C ATOM 210 C ARG A 14 -2.717 -1.856 1.678 1.00 0.00 C ATOM 211 O ARG A 14 -2.796 -0.691 1.292 1.00 0.00 O ATOM 212 CB ARG A 14 -3.606 -3.357 -0.126 1.00 0.00 C ATOM 213 CG ARG A 14 -2.309 -4.123 -0.341 1.00 0.00 C ATOM 214 CD ARG A 14 -2.189 -4.633 -1.771 1.00 0.00 C ATOM 215 NE ARG A 14 -3.256 -5.578 -2.121 1.00 0.00 N ATOM 216 CZ ARG A 14 -3.366 -6.815 -1.622 1.00 0.00 C ATOM 217 NH1 ARG A 14 -2.445 -7.292 -0.788 1.00 0.00 N ATOM 218 NH2 ARG A 14 -4.394 -7.581 -1.976 1.00 0.00 N ATOM 0 H ARG A 14 -5.090 -1.219 1.326 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.736 -3.721 1.976 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.445 -3.999 -0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.629 -2.502 -0.802 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.462 -3.476 -0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.264 -4.964 0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.217 -3.788 -2.459 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.221 -5.118 -1.901 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.962 -5.271 -2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.647 -6.714 -0.524 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.537 -8.236 -0.413 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.095 -7.225 -2.626 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.481 -8.524 -1.598 1.00 0.00 H new ATOM 232 N CYS A 15 -1.718 -2.294 2.424 1.00 0.00 N ATOM 233 CA CYS A 15 -0.652 -1.410 2.831 1.00 0.00 C ATOM 234 C CYS A 15 0.684 -2.144 2.804 1.00 0.00 C ATOM 235 O CYS A 15 0.881 -3.118 3.529 1.00 0.00 O ATOM 236 CB CYS A 15 -0.941 -0.865 4.233 1.00 0.00 C ATOM 237 SG CYS A 15 -0.161 0.741 4.601 1.00 0.00 S ATOM 0 H CYS A 15 -1.627 -3.254 2.757 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.594 -0.574 2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.020 -0.766 4.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.603 -1.595 4.969 1.00 0.00 H new ATOM 242 N ILE A 16 1.591 -1.668 1.959 1.00 0.00 N ATOM 243 CA ILE A 16 2.912 -2.253 1.810 1.00 0.00 C ATOM 244 C ILE A 16 3.927 -1.136 1.603 1.00 0.00 C ATOM 245 O ILE A 16 3.733 -0.268 0.756 1.00 0.00 O ATOM 246 CB ILE A 16 2.980 -3.232 0.606 1.00 0.00 C ATOM 247 CG1 ILE A 16 2.104 -4.470 0.847 1.00 0.00 C ATOM 248 CG2 ILE A 16 4.419 -3.648 0.323 1.00 0.00 C ATOM 249 CD1 ILE A 16 2.576 -5.348 1.990 1.00 0.00 C ATOM 0 H ILE A 16 1.427 -0.861 1.356 1.00 0.00 H new ATOM 0 HA ILE A 16 3.135 -2.819 2.715 1.00 0.00 H new ATOM 0 HB ILE A 16 2.594 -2.707 -0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.083 -4.146 1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.075 -5.065 -0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.440 -4.333 -0.524 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.014 -2.765 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.834 -4.144 1.201 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.905 -6.200 2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.585 -5.704 1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.578 -4.771 2.915 1.00 0.00 H new ATOM 261 N CYS A 17 4.995 -1.148 2.380 1.00 0.00 N ATOM 262 CA CYS A 17 6.014 -0.119 2.270 1.00 0.00 C ATOM 263 C CYS A 17 7.342 -0.629 2.811 1.00 0.00 C ATOM 264 O CYS A 17 7.407 -1.150 3.925 1.00 0.00 O ATOM 265 CB CYS A 17 5.570 1.126 3.046 1.00 0.00 C ATOM 266 SG CYS A 17 6.619 2.594 2.793 1.00 0.00 S ATOM 0 H CYS A 17 5.179 -1.855 3.091 1.00 0.00 H new ATOM 0 HA CYS A 17 6.147 0.140 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.548 1.372 2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.552 0.888 4.109 1.00 0.00 H new ATOM 271 N GLY A 18 8.394 -0.492 2.016 1.00 0.00 N ATOM 272 CA GLY A 18 9.696 -0.953 2.438 1.00 0.00 C ATOM 273 C GLY A 18 10.748 -0.836 1.353 1.00 0.00 C ATOM 274 O GLY A 18 10.498 -1.174 0.194 1.00 0.00 O ATOM 0 H GLY A 18 8.367 -0.070 1.088 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.014 -0.378 3.308 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.622 -1.994 2.753 1.00 0.00 H new TER 278 GLY A 18