USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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 Set 1.1: A 1 ARG N :NH3+ -139:sc= 0.725 (180deg=-0.804) USER MOD Set 1.2: A 7 TYR OH : rot 141:sc= 0.731 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.699 -4.370 3.618 1.00 0.26 N ATOM 2 CA ARG A 1 2.942 -4.600 4.422 1.00 0.24 C ATOM 3 C ARG A 1 4.115 -4.913 3.481 1.00 0.22 C ATOM 4 O ARG A 1 3.999 -5.722 2.574 1.00 0.28 O ATOM 5 CB ARG A 1 2.724 -5.766 5.405 1.00 0.32 C ATOM 6 CG ARG A 1 2.491 -7.081 4.643 1.00 0.42 C ATOM 7 CD ARG A 1 3.674 -8.026 4.873 1.00 0.61 C ATOM 8 NE ARG A 1 4.628 -7.915 3.724 1.00 0.45 N ATOM 9 CZ ARG A 1 5.702 -8.660 3.665 1.00 0.59 C ATOM 10 NH1 ARG A 1 6.022 -9.445 4.650 1.00 0.84 N ATOM 11 NH2 ARG A 1 6.455 -8.618 2.609 1.00 0.59 N ATOM 0 H1 ARG A 1 1.169 -3.570 4.019 1.00 0.26 H new ATOM 0 H2 ARG A 1 1.957 -4.155 2.634 1.00 0.26 H new ATOM 0 H3 ARG A 1 1.107 -5.225 3.642 1.00 0.26 H new ATOM 0 HA ARG A 1 3.173 -3.700 4.992 1.00 0.24 H new ATOM 0 HB2 ARG A 1 3.592 -5.866 6.057 1.00 0.32 H new ATOM 0 HB3 ARG A 1 1.868 -5.554 6.045 1.00 0.32 H new ATOM 0 HG2 ARG A 1 1.567 -7.550 4.981 1.00 0.42 H new ATOM 0 HG3 ARG A 1 2.375 -6.880 3.578 1.00 0.42 H new ATOM 0 HD2 ARG A 1 4.179 -7.774 5.805 1.00 0.61 H new ATOM 0 HD3 ARG A 1 3.321 -9.053 4.969 1.00 0.61 H new ATOM 0 HE ARG A 1 4.438 -7.248 2.976 1.00 0.45 H new ATOM 0 HH11 ARG A 1 5.433 -9.486 5.482 1.00 0.84 H new ATOM 0 HH12 ARG A 1 6.862 -10.021 4.591 1.00 0.84 H new ATOM 0 HH21 ARG A 1 6.208 -8.007 1.831 1.00 0.59 H new ATOM 0 HH22 ARG A 1 7.294 -9.196 2.557 1.00 0.59 H new ATOM 27 N GLY A 2 5.240 -4.271 3.680 1.00 0.32 N ATOM 28 CA GLY A 2 6.421 -4.517 2.793 1.00 0.33 C ATOM 29 C GLY A 2 6.429 -3.484 1.663 1.00 0.29 C ATOM 30 O GLY A 2 5.443 -3.311 0.962 1.00 0.34 O ATOM 0 H GLY A 2 5.392 -3.586 4.420 1.00 0.32 H new ATOM 0 HA2 GLY A 2 7.344 -4.449 3.369 1.00 0.33 H new ATOM 0 HA3 GLY A 2 6.376 -5.525 2.380 1.00 0.33 H new ATOM 34 N GLY A 3 7.531 -2.792 1.493 1.00 0.24 N ATOM 35 CA GLY A 3 7.626 -1.751 0.417 1.00 0.23 C ATOM 36 C GLY A 3 6.928 -0.461 0.870 1.00 0.20 C ATOM 37 O GLY A 3 6.718 -0.237 2.051 1.00 0.25 O ATOM 0 H GLY A 3 8.374 -2.904 2.056 1.00 0.24 H new ATOM 0 HA2 GLY A 3 8.672 -1.547 0.189 1.00 0.23 H new ATOM 0 HA3 GLY A 3 7.166 -2.121 -0.499 1.00 0.23 H new ATOM 41 N ARG A 4 6.570 0.387 -0.064 1.00 0.19 N ATOM 42 CA ARG A 4 5.881 1.667 0.292 1.00 0.18 C ATOM 43 C ARG A 4 4.903 2.060 -0.827 1.00 0.18 C ATOM 44 O ARG A 4 5.308 2.303 -1.947 1.00 0.23 O ATOM 45 CB ARG A 4 6.920 2.777 0.514 1.00 0.20 C ATOM 46 CG ARG A 4 7.750 3.002 -0.754 1.00 0.22 C ATOM 47 CD ARG A 4 7.522 4.428 -1.257 1.00 0.27 C ATOM 48 NE ARG A 4 6.402 4.431 -2.249 1.00 0.25 N ATOM 49 CZ ARG A 4 6.137 5.490 -2.969 1.00 0.32 C ATOM 50 NH1 ARG A 4 6.775 6.606 -2.771 1.00 0.42 N ATOM 51 NH2 ARG A 4 5.224 5.428 -3.887 1.00 0.37 N ATOM 0 H ARG A 4 6.726 0.247 -1.062 1.00 0.19 H new ATOM 0 HA ARG A 4 5.318 1.529 1.215 1.00 0.18 H new ATOM 0 HB2 ARG A 4 6.417 3.702 0.794 1.00 0.20 H new ATOM 0 HB3 ARG A 4 7.576 2.508 1.341 1.00 0.20 H new ATOM 0 HG2 ARG A 4 8.808 2.842 -0.544 1.00 0.22 H new ATOM 0 HG3 ARG A 4 7.465 2.283 -1.522 1.00 0.22 H new ATOM 0 HD2 ARG A 4 7.284 5.087 -0.422 1.00 0.27 H new ATOM 0 HD3 ARG A 4 8.432 4.813 -1.718 1.00 0.27 H new ATOM 0 HE ARG A 4 5.835 3.591 -2.366 1.00 0.25 H new ATOM 0 HH11 ARG A 4 7.492 6.662 -2.047 1.00 0.42 H new ATOM 0 HH12 ARG A 4 6.559 7.425 -3.340 1.00 0.42 H new ATOM 0 HH21 ARG A 4 4.717 4.557 -4.044 1.00 0.37 H new ATOM 0 HH22 ARG A 4 5.012 6.250 -4.452 1.00 0.37 H new ATOM 65 N LEU A 5 3.625 2.133 -0.510 1.00 0.14 N ATOM 66 CA LEU A 5 2.555 2.515 -1.508 1.00 0.14 C ATOM 67 C LEU A 5 1.223 1.853 -1.124 1.00 0.12 C ATOM 68 O LEU A 5 1.121 1.166 -0.121 1.00 0.15 O ATOM 69 CB LEU A 5 2.916 2.068 -2.939 1.00 0.16 C ATOM 70 CG LEU A 5 2.872 0.546 -3.024 1.00 0.16 C ATOM 71 CD1 LEU A 5 1.763 0.123 -3.991 1.00 0.21 C ATOM 72 CD2 LEU A 5 4.212 0.011 -3.531 1.00 0.24 C ATOM 0 H LEU A 5 3.267 1.939 0.425 1.00 0.14 H new ATOM 0 HA LEU A 5 2.472 3.602 -1.488 1.00 0.14 H new ATOM 0 HB2 LEU A 5 2.218 2.503 -3.654 1.00 0.16 H new ATOM 0 HB3 LEU A 5 3.910 2.429 -3.204 1.00 0.16 H new ATOM 0 HG LEU A 5 2.675 0.139 -2.032 1.00 0.16 H new ATOM 0 HD11 LEU A 5 1.730 -0.965 -4.053 1.00 0.21 H new ATOM 0 HD12 LEU A 5 0.804 0.495 -3.630 1.00 0.21 H new ATOM 0 HD13 LEU A 5 1.964 0.537 -4.979 1.00 0.21 H new ATOM 0 HD21 LEU A 5 4.171 -1.077 -3.588 1.00 0.24 H new ATOM 0 HD22 LEU A 5 4.416 0.419 -4.521 1.00 0.24 H new ATOM 0 HD23 LEU A 5 5.005 0.309 -2.845 1.00 0.24 H new ATOM 84 N CYS A 6 0.210 2.035 -1.941 1.00 0.12 N ATOM 85 CA CYS A 6 -1.119 1.403 -1.668 1.00 0.11 C ATOM 86 C CYS A 6 -1.383 0.336 -2.736 1.00 0.10 C ATOM 87 O CYS A 6 -1.572 0.650 -3.897 1.00 0.14 O ATOM 88 CB CYS A 6 -2.220 2.469 -1.720 1.00 0.15 C ATOM 89 SG CYS A 6 -3.115 2.492 -0.147 1.00 0.17 S ATOM 0 H CYS A 6 0.249 2.598 -2.790 1.00 0.12 H new ATOM 0 HA CYS A 6 -1.116 0.946 -0.678 1.00 0.11 H new ATOM 0 HB2 CYS A 6 -1.783 3.448 -1.916 1.00 0.15 H new ATOM 0 HB3 CYS A 6 -2.908 2.257 -2.539 1.00 0.15 H new ATOM 94 N TYR A 7 -1.381 -0.922 -2.361 1.00 0.10 N ATOM 95 CA TYR A 7 -1.614 -2.002 -3.376 1.00 0.10 C ATOM 96 C TYR A 7 -2.831 -2.859 -3.015 1.00 0.10 C ATOM 97 O TYR A 7 -3.001 -3.283 -1.888 1.00 0.14 O ATOM 98 CB TYR A 7 -0.384 -2.920 -3.495 1.00 0.12 C ATOM 99 CG TYR A 7 0.354 -3.033 -2.184 1.00 0.12 C ATOM 100 CD1 TYR A 7 -0.170 -3.807 -1.148 1.00 0.15 C ATOM 101 CD2 TYR A 7 1.573 -2.374 -2.017 1.00 0.17 C ATOM 102 CE1 TYR A 7 0.526 -3.919 0.059 1.00 0.16 C ATOM 103 CE2 TYR A 7 2.273 -2.487 -0.814 1.00 0.20 C ATOM 104 CZ TYR A 7 1.749 -3.261 0.230 1.00 0.17 C ATOM 105 OH TYR A 7 2.441 -3.387 1.423 1.00 0.21 O ATOM 0 H TYR A 7 -1.230 -1.246 -1.406 1.00 0.10 H new ATOM 0 HA TYR A 7 -1.796 -1.505 -4.329 1.00 0.10 H new ATOM 0 HB2 TYR A 7 -0.699 -3.911 -3.822 1.00 0.12 H new ATOM 0 HB3 TYR A 7 0.289 -2.531 -4.259 1.00 0.12 H new ATOM 0 HD1 TYR A 7 -1.112 -4.319 -1.279 1.00 0.15 H new ATOM 0 HD2 TYR A 7 1.976 -1.775 -2.820 1.00 0.17 H new ATOM 0 HE1 TYR A 7 0.119 -4.515 0.862 1.00 0.16 H new ATOM 0 HE2 TYR A 7 3.217 -1.978 -0.688 1.00 0.20 H new ATOM 0 HH TYR A 7 3.401 -3.455 1.239 1.00 0.21 H new ATOM 115 N CYS A 8 -3.648 -3.144 -4.000 1.00 0.10 N ATOM 116 CA CYS A 8 -4.851 -4.011 -3.790 1.00 0.12 C ATOM 117 C CYS A 8 -4.448 -5.444 -4.110 1.00 0.14 C ATOM 118 O CYS A 8 -4.617 -5.931 -5.214 1.00 0.18 O ATOM 119 CB CYS A 8 -5.998 -3.539 -4.692 1.00 0.15 C ATOM 120 SG CYS A 8 -6.332 -1.788 -4.352 1.00 0.16 S ATOM 0 H CYS A 8 -3.530 -2.807 -4.956 1.00 0.10 H new ATOM 0 HA CYS A 8 -5.202 -3.951 -2.760 1.00 0.12 H new ATOM 0 HB2 CYS A 8 -5.733 -3.675 -5.741 1.00 0.15 H new ATOM 0 HB3 CYS A 8 -6.892 -4.136 -4.509 1.00 0.15 H new ATOM 125 N ARG A 9 -3.888 -6.107 -3.134 1.00 0.14 N ATOM 126 CA ARG A 9 -3.422 -7.505 -3.321 1.00 0.16 C ATOM 127 C ARG A 9 -3.790 -8.324 -2.083 1.00 0.16 C ATOM 128 O ARG A 9 -4.159 -7.785 -1.056 1.00 0.18 O ATOM 129 CB ARG A 9 -1.898 -7.518 -3.504 1.00 0.18 C ATOM 130 CG ARG A 9 -1.482 -6.407 -4.474 1.00 0.22 C ATOM 131 CD ARG A 9 -0.008 -6.573 -4.841 1.00 0.22 C ATOM 132 NE ARG A 9 0.849 -6.136 -3.691 1.00 0.20 N ATOM 133 CZ ARG A 9 2.153 -6.178 -3.771 1.00 0.24 C ATOM 134 NH1 ARG A 9 2.740 -6.661 -4.825 1.00 0.28 N ATOM 135 NH2 ARG A 9 2.872 -5.728 -2.790 1.00 0.39 N ATOM 0 H ARG A 9 -3.733 -5.729 -2.200 1.00 0.14 H new ATOM 0 HA ARG A 9 -3.896 -7.934 -4.204 1.00 0.16 H new ATOM 0 HB2 ARG A 9 -1.406 -7.376 -2.542 1.00 0.18 H new ATOM 0 HB3 ARG A 9 -1.577 -8.487 -3.887 1.00 0.18 H new ATOM 0 HG2 ARG A 9 -2.098 -6.446 -5.373 1.00 0.22 H new ATOM 0 HG3 ARG A 9 -1.646 -5.431 -4.017 1.00 0.22 H new ATOM 0 HD2 ARG A 9 0.201 -7.614 -5.088 1.00 0.22 H new ATOM 0 HD3 ARG A 9 0.225 -5.982 -5.727 1.00 0.22 H new ATOM 0 HE ARG A 9 0.408 -5.801 -2.834 1.00 0.20 H new ATOM 0 HH11 ARG A 9 2.182 -7.013 -5.603 1.00 0.28 H new ATOM 0 HH12 ARG A 9 3.758 -6.688 -4.874 1.00 0.28 H new ATOM 0 HH21 ARG A 9 2.420 -5.343 -1.961 1.00 0.39 H new ATOM 0 HH22 ARG A 9 3.890 -5.759 -2.848 1.00 0.39 H new ATOM 149 N ARG A 10 -3.714 -9.621 -2.186 1.00 0.17 N ATOM 150 CA ARG A 10 -4.072 -10.505 -1.036 1.00 0.19 C ATOM 151 C ARG A 10 -5.547 -10.282 -0.661 1.00 0.18 C ATOM 152 O ARG A 10 -5.970 -10.647 0.419 1.00 0.21 O ATOM 153 CB ARG A 10 -3.168 -10.187 0.163 1.00 0.22 C ATOM 154 CG ARG A 10 -2.525 -11.477 0.684 1.00 0.28 C ATOM 155 CD ARG A 10 -3.515 -12.207 1.596 1.00 0.27 C ATOM 156 NE ARG A 10 -2.927 -13.516 2.026 1.00 0.45 N ATOM 157 CZ ARG A 10 -3.642 -14.393 2.683 1.00 0.53 C ATOM 158 NH1 ARG A 10 -4.861 -14.121 3.048 1.00 0.63 N ATOM 159 NH2 ARG A 10 -3.127 -15.548 2.978 1.00 0.89 N ATOM 0 H ARG A 10 -3.416 -10.115 -3.027 1.00 0.17 H new ATOM 0 HA ARG A 10 -3.928 -11.548 -1.318 1.00 0.19 H new ATOM 0 HB2 ARG A 10 -2.395 -9.477 -0.131 1.00 0.22 H new ATOM 0 HB3 ARG A 10 -3.750 -9.715 0.954 1.00 0.22 H new ATOM 0 HG2 ARG A 10 -2.242 -12.118 -0.151 1.00 0.28 H new ATOM 0 HG3 ARG A 10 -1.612 -11.245 1.232 1.00 0.28 H new ATOM 0 HD2 ARG A 10 -3.742 -11.594 2.468 1.00 0.27 H new ATOM 0 HD3 ARG A 10 -4.455 -12.374 1.070 1.00 0.27 H new ATOM 0 HE ARG A 10 -1.954 -13.727 1.803 1.00 0.45 H new ATOM 0 HH11 ARG A 10 -5.271 -13.215 2.822 1.00 0.63 H new ATOM 0 HH12 ARG A 10 -5.407 -14.814 3.560 1.00 0.63 H new ATOM 0 HH21 ARG A 10 -2.171 -15.767 2.698 1.00 0.89 H new ATOM 0 HH22 ARG A 10 -3.679 -16.237 3.490 1.00 0.89 H new ATOM 173 N ARG A 11 -6.314 -9.690 -1.566 1.00 0.18 N ATOM 174 CA ARG A 11 -7.775 -9.421 -1.341 1.00 0.18 C ATOM 175 C ARG A 11 -8.001 -8.025 -0.728 1.00 0.17 C ATOM 176 O ARG A 11 -9.093 -7.725 -0.275 1.00 0.21 O ATOM 177 CB ARG A 11 -8.401 -10.522 -0.453 1.00 0.21 C ATOM 178 CG ARG A 11 -8.537 -10.050 1.004 1.00 0.21 C ATOM 179 CD ARG A 11 -8.560 -11.264 1.932 1.00 0.24 C ATOM 180 NE ARG A 11 -8.639 -10.797 3.354 1.00 0.34 N ATOM 181 CZ ARG A 11 -9.775 -10.426 3.885 1.00 0.49 C ATOM 182 NH1 ARG A 11 -10.873 -10.440 3.189 1.00 0.58 N ATOM 183 NH2 ARG A 11 -9.805 -10.035 5.121 1.00 0.70 N ATOM 0 H ARG A 11 -5.971 -9.376 -2.474 1.00 0.18 H new ATOM 0 HA ARG A 11 -8.272 -9.439 -2.311 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -9.382 -10.794 -0.843 1.00 0.21 H new ATOM 0 HB3 ARG A 11 -7.783 -11.419 -0.491 1.00 0.21 H new ATOM 0 HG2 ARG A 11 -7.705 -9.395 1.265 1.00 0.21 H new ATOM 0 HG3 ARG A 11 -9.451 -9.468 1.125 1.00 0.21 H new ATOM 0 HD2 ARG A 11 -9.414 -11.900 1.698 1.00 0.24 H new ATOM 0 HD3 ARG A 11 -7.664 -11.867 1.784 1.00 0.24 H new ATOM 0 HE ARG A 11 -7.790 -10.768 3.919 1.00 0.34 H new ATOM 0 HH11 ARG A 11 -10.856 -10.743 2.215 1.00 0.58 H new ATOM 0 HH12 ARG A 11 -11.752 -10.148 3.617 1.00 0.58 H new ATOM 0 HH21 ARG A 11 -8.947 -10.018 5.672 1.00 0.70 H new ATOM 0 HH22 ARG A 11 -10.687 -9.744 5.543 1.00 0.70 H new ATOM 197 N PHE A 12 -7.012 -7.150 -0.714 1.00 0.15 N ATOM 198 CA PHE A 12 -7.264 -5.804 -0.123 1.00 0.16 C ATOM 199 C PHE A 12 -6.200 -4.789 -0.534 1.00 0.13 C ATOM 200 O PHE A 12 -5.081 -5.120 -0.879 1.00 0.15 O ATOM 201 CB PHE A 12 -7.324 -5.911 1.411 1.00 0.18 C ATOM 202 CG PHE A 12 -5.953 -6.162 2.015 1.00 0.19 C ATOM 203 CD1 PHE A 12 -5.208 -7.290 1.645 1.00 0.19 C ATOM 204 CD2 PHE A 12 -5.443 -5.281 2.979 1.00 0.24 C ATOM 205 CE1 PHE A 12 -3.960 -7.531 2.230 1.00 0.23 C ATOM 206 CE2 PHE A 12 -4.201 -5.529 3.568 1.00 0.28 C ATOM 207 CZ PHE A 12 -3.458 -6.654 3.194 1.00 0.26 C ATOM 0 H PHE A 12 -6.072 -7.310 -1.076 1.00 0.15 H new ATOM 0 HA PHE A 12 -8.220 -5.449 -0.506 1.00 0.16 H new ATOM 0 HB2 PHE A 12 -7.740 -4.991 1.823 1.00 0.18 H new ATOM 0 HB3 PHE A 12 -7.998 -6.720 1.692 1.00 0.18 H new ATOM 0 HD1 PHE A 12 -5.598 -7.975 0.907 1.00 0.19 H new ATOM 0 HD2 PHE A 12 -6.011 -4.409 3.267 1.00 0.24 H new ATOM 0 HE1 PHE A 12 -3.384 -8.396 1.936 1.00 0.23 H new ATOM 0 HE2 PHE A 12 -3.813 -4.851 4.314 1.00 0.28 H new ATOM 0 HZ PHE A 12 -2.498 -6.844 3.650 1.00 0.26 H new ATOM 217 N CYS A 13 -6.569 -3.541 -0.469 1.00 0.13 N ATOM 218 CA CYS A 13 -5.633 -2.428 -0.811 1.00 0.12 C ATOM 219 C CYS A 13 -4.881 -2.051 0.456 1.00 0.12 C ATOM 220 O CYS A 13 -5.462 -1.632 1.440 1.00 0.17 O ATOM 221 CB CYS A 13 -6.421 -1.233 -1.358 1.00 0.14 C ATOM 222 SG CYS A 13 -7.503 -1.798 -2.701 1.00 0.15 S ATOM 0 H CYS A 13 -7.501 -3.237 -0.187 1.00 0.13 H new ATOM 0 HA CYS A 13 -4.927 -2.737 -1.582 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -7.014 -0.778 -0.564 1.00 0.14 H new ATOM 0 HB3 CYS A 13 -5.737 -0.467 -1.724 1.00 0.14 H new ATOM 227 N VAL A 14 -3.592 -2.243 0.443 1.00 0.12 N ATOM 228 CA VAL A 14 -2.771 -1.956 1.651 1.00 0.13 C ATOM 229 C VAL A 14 -1.857 -0.772 1.383 1.00 0.12 C ATOM 230 O VAL A 14 -1.229 -0.688 0.346 1.00 0.16 O ATOM 231 CB VAL A 14 -1.919 -3.180 1.997 1.00 0.15 C ATOM 232 CG1 VAL A 14 -1.916 -3.382 3.507 1.00 0.21 C ATOM 233 CG2 VAL A 14 -2.475 -4.428 1.304 1.00 0.17 C ATOM 0 H VAL A 14 -3.068 -2.590 -0.360 1.00 0.12 H new ATOM 0 HA VAL A 14 -3.434 -1.723 2.484 1.00 0.13 H new ATOM 0 HB VAL A 14 -0.899 -3.016 1.649 1.00 0.15 H new ATOM 0 HG11 VAL A 14 -1.310 -4.253 3.756 1.00 0.21 H new ATOM 0 HG12 VAL A 14 -1.499 -2.499 3.991 1.00 0.21 H new ATOM 0 HG13 VAL A 14 -2.937 -3.539 3.855 1.00 0.21 H new ATOM 0 HG21 VAL A 14 -1.859 -5.291 1.559 1.00 0.17 H new ATOM 0 HG22 VAL A 14 -3.499 -4.602 1.635 1.00 0.17 H new ATOM 0 HG23 VAL A 14 -2.463 -4.280 0.224 1.00 0.17 H new ATOM 243 N CYS A 15 -1.781 0.136 2.318 1.00 0.13 N ATOM 244 CA CYS A 15 -0.915 1.339 2.149 1.00 0.14 C ATOM 245 C CYS A 15 0.319 1.235 3.053 1.00 0.16 C ATOM 246 O CYS A 15 0.214 1.301 4.264 1.00 0.23 O ATOM 247 CB CYS A 15 -1.719 2.582 2.528 1.00 0.16 C ATOM 248 SG CYS A 15 -1.956 3.617 1.064 1.00 0.19 S ATOM 0 H CYS A 15 -2.288 0.095 3.202 1.00 0.13 H new ATOM 0 HA CYS A 15 -0.586 1.405 1.112 1.00 0.14 H new ATOM 0 HB2 CYS A 15 -2.685 2.291 2.941 1.00 0.16 H new ATOM 0 HB3 CYS A 15 -1.197 3.144 3.303 1.00 0.16 H new ATOM 253 N VAL A 16 1.486 1.085 2.475 1.00 0.14 N ATOM 254 CA VAL A 16 2.731 0.990 3.300 1.00 0.15 C ATOM 255 C VAL A 16 3.613 2.216 3.050 1.00 0.13 C ATOM 256 O VAL A 16 3.667 2.736 1.954 1.00 0.18 O ATOM 257 CB VAL A 16 3.520 -0.275 2.938 1.00 0.17 C ATOM 258 CG1 VAL A 16 2.981 -1.456 3.735 1.00 0.25 C ATOM 259 CG2 VAL A 16 3.401 -0.580 1.443 1.00 0.21 C ATOM 0 H VAL A 16 1.630 1.024 1.467 1.00 0.14 H new ATOM 0 HA VAL A 16 2.445 0.946 4.351 1.00 0.15 H new ATOM 0 HB VAL A 16 4.570 -0.108 3.180 1.00 0.17 H new ATOM 0 HG11 VAL A 16 3.542 -2.355 3.478 1.00 0.25 H new ATOM 0 HG12 VAL A 16 3.087 -1.255 4.801 1.00 0.25 H new ATOM 0 HG13 VAL A 16 1.928 -1.605 3.497 1.00 0.25 H new ATOM 0 HG21 VAL A 16 3.968 -1.481 1.209 1.00 0.21 H new ATOM 0 HG22 VAL A 16 2.353 -0.734 1.185 1.00 0.21 H new ATOM 0 HG23 VAL A 16 3.797 0.257 0.868 1.00 0.21 H new ATOM 269 N GLY A 17 4.305 2.677 4.061 1.00 0.18 N ATOM 270 CA GLY A 17 5.193 3.871 3.888 1.00 0.20 C ATOM 271 C GLY A 17 6.661 3.434 3.790 1.00 0.18 C ATOM 272 O GLY A 17 7.454 4.063 3.116 1.00 0.24 O ATOM 0 H GLY A 17 4.295 2.279 5.000 1.00 0.18 H new ATOM 0 HA2 GLY A 17 4.908 4.417 2.989 1.00 0.20 H new ATOM 0 HA3 GLY A 17 5.065 4.553 4.729 1.00 0.20 H new ATOM 276 N ARG A 18 7.027 2.362 4.458 1.00 0.18 N ATOM 277 CA ARG A 18 8.446 1.881 4.408 1.00 0.22 C ATOM 278 C ARG A 18 8.532 0.448 4.971 1.00 0.21 C ATOM 279 O ARG A 18 9.060 0.218 6.044 1.00 0.30 O ATOM 280 CB ARG A 18 9.338 2.835 5.212 1.00 0.28 C ATOM 281 CG ARG A 18 8.682 3.150 6.557 1.00 0.32 C ATOM 282 CD ARG A 18 9.708 2.958 7.664 1.00 0.38 C ATOM 283 NE ARG A 18 9.830 1.501 7.970 1.00 0.30 N ATOM 284 CZ ARG A 18 10.337 1.087 9.100 1.00 0.37 C ATOM 285 NH1 ARG A 18 10.857 1.929 9.944 1.00 0.47 N ATOM 286 NH2 ARG A 18 10.316 -0.177 9.389 1.00 0.46 N ATOM 0 H ARG A 18 6.402 1.800 5.036 1.00 0.18 H new ATOM 0 HA ARG A 18 8.792 1.866 3.375 1.00 0.22 H new ATOM 0 HB2 ARG A 18 10.317 2.384 5.372 1.00 0.28 H new ATOM 0 HB3 ARG A 18 9.499 3.756 4.651 1.00 0.28 H new ATOM 0 HG2 ARG A 18 8.308 4.174 6.563 1.00 0.32 H new ATOM 0 HG3 ARG A 18 7.825 2.497 6.720 1.00 0.32 H new ATOM 0 HD2 ARG A 18 10.673 3.360 7.356 1.00 0.38 H new ATOM 0 HD3 ARG A 18 9.405 3.506 8.556 1.00 0.38 H new ATOM 0 HE ARG A 18 9.511 0.817 7.284 1.00 0.30 H new ATOM 0 HH11 ARG A 18 10.872 2.925 9.727 1.00 0.47 H new ATOM 0 HH12 ARG A 18 11.250 1.593 10.823 1.00 0.47 H new ATOM 0 HH21 ARG A 18 9.905 -0.843 8.735 1.00 0.46 H new ATOM 0 HH22 ARG A 18 10.711 -0.505 10.270 1.00 0.46 H new HETATM 300 N NH2 A 19 8.025 -0.537 4.286 1.00 0.25 N TER 303 NH2 A 19