USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 175 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 Set 1.1: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 1 GLY N :NH3+ -147:sc= 0 (180deg=-0.985) USER MOD Set 2.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0068 USER MOD Single : A 8 ASN : amide:sc= -0.035 X(o=-0.035,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.437 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.374 7.727 6.036 1.00 0.00 N ATOM 2 CA GLY A 1 8.408 8.193 4.660 1.00 0.00 C ATOM 3 C GLY A 1 6.993 8.417 4.123 1.00 0.00 C ATOM 4 O GLY A 1 6.549 9.557 3.991 1.00 0.00 O ATOM 0 H1 GLY A 1 9.202 8.093 6.547 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.505 8.066 6.496 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.390 6.687 6.051 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.975 9.122 4.601 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.926 7.463 4.038 1.00 0.00 H new ATOM 8 N ALA A 2 6.325 7.312 3.827 1.00 0.00 N ATOM 9 CA ALA A 2 4.969 7.375 3.307 1.00 0.00 C ATOM 10 C ALA A 2 4.995 7.973 1.899 1.00 0.00 C ATOM 11 O ALA A 2 5.364 9.132 1.720 1.00 0.00 O ATOM 12 CB ALA A 2 4.090 8.179 4.266 1.00 0.00 C ATOM 0 H ALA A 2 6.697 6.369 3.937 1.00 0.00 H new ATOM 0 HA ALA A 2 4.540 6.376 3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.073 8.226 3.875 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.081 7.696 5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.488 9.189 4.364 1.00 0.00 H new ATOM 18 N TYR A 3 4.598 7.154 0.936 1.00 0.00 N ATOM 19 CA TYR A 3 4.571 7.589 -0.451 1.00 0.00 C ATOM 20 C TYR A 3 3.920 6.530 -1.344 1.00 0.00 C ATOM 21 O TYR A 3 3.356 6.856 -2.388 1.00 0.00 O ATOM 22 CB TYR A 3 6.033 7.761 -0.867 1.00 0.00 C ATOM 23 CG TYR A 3 6.237 7.908 -2.377 1.00 0.00 C ATOM 24 CD1 TYR A 3 5.909 9.091 -3.006 1.00 0.00 C ATOM 25 CD2 TYR A 3 6.749 6.856 -3.109 1.00 0.00 C ATOM 26 CE1 TYR A 3 6.102 9.230 -4.426 1.00 0.00 C ATOM 27 CE2 TYR A 3 6.941 6.994 -4.530 1.00 0.00 C ATOM 28 CZ TYR A 3 6.608 8.174 -5.118 1.00 0.00 C ATOM 29 OH TYR A 3 6.789 8.304 -6.459 1.00 0.00 O ATOM 0 H TYR A 3 4.293 6.193 1.088 1.00 0.00 H new ATOM 0 HA TYR A 3 3.996 8.509 -0.554 1.00 0.00 H new ATOM 0 HB2 TYR A 3 6.441 8.640 -0.368 1.00 0.00 H new ATOM 0 HB3 TYR A 3 6.604 6.901 -0.515 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.507 9.914 -2.433 1.00 0.00 H new ATOM 0 HD2 TYR A 3 7.006 5.930 -2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.851 10.152 -4.930 1.00 0.00 H new ATOM 0 HE2 TYR A 3 7.340 6.179 -5.115 1.00 0.00 H new ATOM 0 HH TYR A 3 7.158 7.472 -6.822 1.00 0.00 H new ATOM 39 N THR A 4 4.021 5.285 -0.902 1.00 0.00 N ATOM 40 CA THR A 4 3.449 4.178 -1.648 1.00 0.00 C ATOM 41 C THR A 4 2.131 3.730 -1.013 1.00 0.00 C ATOM 42 O THR A 4 2.006 3.699 0.210 1.00 0.00 O ATOM 43 CB THR A 4 4.497 3.065 -1.720 1.00 0.00 C ATOM 44 OG1 THR A 4 5.628 3.691 -2.318 1.00 0.00 O ATOM 45 CG2 THR A 4 4.115 1.963 -2.710 1.00 0.00 C ATOM 0 H THR A 4 4.491 5.019 -0.037 1.00 0.00 H new ATOM 0 HA THR A 4 3.198 4.476 -2.666 1.00 0.00 H new ATOM 0 HB THR A 4 4.633 2.631 -0.729 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.356 3.040 -2.401 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.892 1.199 -2.722 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.169 1.514 -2.407 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.011 2.390 -3.707 1.00 0.00 H new ATOM 53 N GLY A 5 1.180 3.395 -1.873 1.00 0.00 N ATOM 54 CA GLY A 5 -0.124 2.952 -1.412 1.00 0.00 C ATOM 55 C GLY A 5 -0.826 4.050 -0.612 1.00 0.00 C ATOM 56 O GLY A 5 -0.669 4.135 0.605 1.00 0.00 O ATOM 0 H GLY A 5 1.287 3.422 -2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.739 2.670 -2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.012 2.062 -0.793 1.00 0.00 H new ATOM 60 N LEU A 6 -1.584 4.867 -1.329 1.00 0.00 N ATOM 61 CA LEU A 6 -2.311 5.958 -0.700 1.00 0.00 C ATOM 62 C LEU A 6 -3.594 6.231 -1.489 1.00 0.00 C ATOM 63 O LEU A 6 -3.967 7.384 -1.694 1.00 0.00 O ATOM 64 CB LEU A 6 -1.410 7.184 -0.550 1.00 0.00 C ATOM 65 CG LEU A 6 -1.620 8.020 0.716 1.00 0.00 C ATOM 66 CD1 LEU A 6 -0.464 9.000 0.924 1.00 0.00 C ATOM 67 CD2 LEU A 6 -2.975 8.729 0.684 1.00 0.00 C ATOM 0 H LEU A 6 -1.711 4.796 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.610 5.684 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.372 6.853 -0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.560 7.829 -1.416 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.628 7.347 1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.638 9.581 1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.470 8.446 1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.399 9.672 0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.100 9.316 1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.020 9.389 -0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.772 7.988 0.618 1.00 0.00 H new ATOM 79 N PRO A 7 -4.251 5.120 -1.920 1.00 0.00 N ATOM 80 CA PRO A 7 -5.483 5.228 -2.681 1.00 0.00 C ATOM 81 C PRO A 7 -6.655 5.611 -1.774 1.00 0.00 C ATOM 82 O PRO A 7 -7.533 6.372 -2.178 1.00 0.00 O ATOM 83 CB PRO A 7 -5.661 3.870 -3.339 1.00 0.00 C ATOM 84 CG PRO A 7 -4.777 2.910 -2.557 1.00 0.00 C ATOM 85 CD PRO A 7 -3.837 3.738 -1.696 1.00 0.00 C ATOM 0 HA PRO A 7 -5.445 6.017 -3.432 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.704 3.554 -3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.369 3.903 -4.389 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.384 2.252 -1.935 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.211 2.273 -3.236 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.920 3.465 -0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.797 3.584 -1.984 1.00 0.00 H new ATOM 93 N ASN A 8 -6.630 5.065 -0.568 1.00 0.00 N ATOM 94 CA ASN A 8 -7.680 5.341 0.399 1.00 0.00 C ATOM 95 C ASN A 8 -7.241 4.842 1.777 1.00 0.00 C ATOM 96 O ASN A 8 -7.597 5.431 2.797 1.00 0.00 O ATOM 97 CB ASN A 8 -8.976 4.619 0.025 1.00 0.00 C ATOM 98 CG ASN A 8 -10.172 5.220 0.767 1.00 0.00 C ATOM 99 OD1 ASN A 8 -10.830 6.134 0.299 1.00 0.00 O ATOM 100 ND2 ASN A 8 -10.415 4.656 1.947 1.00 0.00 N ATOM 0 H ASN A 8 -5.900 4.433 -0.238 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.856 6.417 0.409 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.138 4.689 -1.051 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.889 3.560 0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.192 4.986 2.519 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.824 3.894 2.279 1.00 0.00 H new ATOM 107 N LYS A 9 -6.475 3.762 1.764 1.00 0.00 N ATOM 108 CA LYS A 9 -5.983 3.177 3.000 1.00 0.00 C ATOM 109 C LYS A 9 -4.913 2.133 2.676 1.00 0.00 C ATOM 110 O LYS A 9 -5.032 1.401 1.695 1.00 0.00 O ATOM 111 CB LYS A 9 -7.145 2.629 3.832 1.00 0.00 C ATOM 112 CG LYS A 9 -7.950 1.598 3.038 1.00 0.00 C ATOM 113 CD LYS A 9 -7.610 0.175 3.483 1.00 0.00 C ATOM 114 CE LYS A 9 -8.329 -0.858 2.614 1.00 0.00 C ATOM 115 NZ LYS A 9 -8.043 -2.229 3.093 1.00 0.00 N ATOM 0 H LYS A 9 -6.182 3.276 0.916 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.508 3.938 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.760 2.172 4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.797 3.448 4.137 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.016 1.780 3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.741 1.710 1.974 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.533 0.019 3.423 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.894 0.039 4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.403 -0.676 2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.009 -0.755 1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.539 -2.917 2.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.019 -2.406 3.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.370 -2.329 4.075 1.00 0.00 H new ATOM 128 N LYS A 10 -3.891 2.099 3.518 1.00 0.00 N ATOM 129 CA LYS A 10 -2.801 1.157 3.334 1.00 0.00 C ATOM 130 C LYS A 10 -3.331 -0.104 2.648 1.00 0.00 C ATOM 131 O LYS A 10 -3.945 -0.954 3.291 1.00 0.00 O ATOM 132 CB LYS A 10 -2.099 0.882 4.665 1.00 0.00 C ATOM 133 CG LYS A 10 -3.065 0.263 5.678 1.00 0.00 C ATOM 134 CD LYS A 10 -2.966 0.969 7.031 1.00 0.00 C ATOM 135 CE LYS A 10 -3.918 0.338 8.049 1.00 0.00 C ATOM 136 NZ LYS A 10 -3.821 1.035 9.351 1.00 0.00 N ATOM 0 H LYS A 10 -3.795 2.709 4.330 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.040 1.581 2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.256 0.210 4.503 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.693 1.811 5.065 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.086 0.332 5.302 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.841 -0.797 5.799 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.942 0.912 7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.204 2.026 6.912 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.942 0.388 7.678 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.677 -0.717 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.474 0.594 10.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.848 0.965 9.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.074 2.036 9.228 1.00 0.00 H new ATOM 149 N PRO A 11 -3.069 -0.187 1.315 1.00 0.00 N ATOM 150 CA PRO A 11 -3.513 -1.329 0.535 1.00 0.00 C ATOM 151 C PRO A 11 -2.646 -2.557 0.818 1.00 0.00 C ATOM 152 O PRO A 11 -3.106 -3.519 1.429 1.00 0.00 O ATOM 153 CB PRO A 11 -3.439 -0.869 -0.912 1.00 0.00 C ATOM 154 CG PRO A 11 -2.521 0.342 -0.918 1.00 0.00 C ATOM 155 CD PRO A 11 -2.345 0.801 0.520 1.00 0.00 C ATOM 0 HA PRO A 11 -4.526 -1.643 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.048 -1.659 -1.553 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.428 -0.611 -1.291 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.557 0.088 -1.358 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.947 1.141 -1.524 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.292 0.838 0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.749 1.802 0.669 1.00 0.00 H new ATOM 163 N ASN A 12 -1.405 -2.484 0.359 1.00 0.00 N ATOM 164 CA ASN A 12 -0.469 -3.578 0.555 1.00 0.00 C ATOM 165 C ASN A 12 0.570 -3.173 1.604 1.00 0.00 C ATOM 166 O ASN A 12 0.945 -3.980 2.453 1.00 0.00 O ATOM 167 CB ASN A 12 0.273 -3.907 -0.742 1.00 0.00 C ATOM 168 CG ASN A 12 1.162 -5.140 -0.568 1.00 0.00 C ATOM 169 OD1 ASN A 12 0.731 -6.272 -0.716 1.00 0.00 O ATOM 170 ND2 ASN A 12 2.421 -4.858 -0.246 1.00 0.00 N ATOM 0 H ASN A 12 -1.026 -1.684 -0.148 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.035 -4.452 0.879 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.446 -4.083 -1.542 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.882 -3.055 -1.043 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.093 -5.613 -0.107 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.715 -3.887 -0.138 1.00 0.00 H new ATOM 177 N VAL A 13 1.002 -1.925 1.509 1.00 0.00 N ATOM 178 CA VAL A 13 1.990 -1.404 2.440 1.00 0.00 C ATOM 179 C VAL A 13 1.493 -1.610 3.873 1.00 0.00 C ATOM 180 O VAL A 13 0.318 -1.899 4.091 1.00 0.00 O ATOM 181 CB VAL A 13 2.291 0.061 2.117 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.573 0.247 0.625 1.00 0.00 C ATOM 183 CG2 VAL A 13 1.150 0.970 2.577 1.00 0.00 C ATOM 0 H VAL A 13 0.687 -1.259 0.803 1.00 0.00 H new ATOM 0 HA VAL A 13 2.931 -1.945 2.341 1.00 0.00 H new ATOM 0 HB VAL A 13 3.188 0.347 2.666 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.784 1.297 0.423 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.434 -0.358 0.339 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.703 -0.066 0.048 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.390 2.005 2.335 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.229 0.683 2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.017 0.870 3.654 1.00 0.00 H new ATOM 193 N PRO A 14 2.438 -1.449 4.836 1.00 0.00 N ATOM 194 CA PRO A 14 2.109 -1.614 6.242 1.00 0.00 C ATOM 195 C PRO A 14 1.320 -0.412 6.766 1.00 0.00 C ATOM 196 O PRO A 14 0.206 -0.566 7.263 1.00 0.00 O ATOM 197 CB PRO A 14 3.447 -1.795 6.941 1.00 0.00 C ATOM 198 CG PRO A 14 4.495 -1.265 5.978 1.00 0.00 C ATOM 199 CD PRO A 14 3.840 -1.105 4.616 1.00 0.00 C ATOM 0 HA PRO A 14 1.460 -2.471 6.424 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.472 -1.249 7.884 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.627 -2.844 7.175 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.886 -0.310 6.328 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.339 -1.952 5.917 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.944 -0.086 4.244 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.298 -1.762 3.877 1.00 0.00 H new ATOM 207 N THR A 15 1.929 0.757 6.636 1.00 0.00 N ATOM 208 CA THR A 15 1.297 1.985 7.089 1.00 0.00 C ATOM 209 C THR A 15 1.663 3.147 6.163 1.00 0.00 C ATOM 210 O THR A 15 2.562 3.929 6.469 1.00 0.00 O ATOM 211 CB THR A 15 1.705 2.217 8.545 1.00 0.00 C ATOM 212 OG1 THR A 15 1.274 1.036 9.218 1.00 0.00 O ATOM 213 CG2 THR A 15 0.902 3.338 9.208 1.00 0.00 C ATOM 0 H THR A 15 2.854 0.880 6.223 1.00 0.00 H new ATOM 0 HA THR A 15 0.210 1.909 7.049 1.00 0.00 H new ATOM 0 HB THR A 15 2.767 2.457 8.590 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.501 1.100 10.169 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.232 3.461 10.240 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.059 4.269 8.664 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.158 3.084 9.194 1.00 0.00 H new ATOM 221 N ILE A 16 0.948 3.223 5.051 1.00 0.00 N ATOM 222 CA ILE A 16 1.186 4.276 4.079 1.00 0.00 C ATOM 223 C ILE A 16 2.675 4.313 3.728 1.00 0.00 C ATOM 224 O ILE A 16 3.174 5.323 3.233 1.00 0.00 O ATOM 225 CB ILE A 16 0.642 5.611 4.591 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.661 5.410 5.368 1.00 0.00 C ATOM 227 CG2 ILE A 16 0.477 6.612 3.445 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.820 5.090 4.422 1.00 0.00 C ATOM 0 H ILE A 16 0.203 2.572 4.801 1.00 0.00 H new ATOM 0 HA ILE A 16 0.645 4.071 3.155 1.00 0.00 H new ATOM 0 HB ILE A 16 1.369 6.033 5.285 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.539 4.599 6.086 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.891 6.310 5.939 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.089 7.552 3.836 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.444 6.787 2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.219 6.211 2.709 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.734 4.952 5.000 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.955 5.913 3.721 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.598 4.176 3.871 1.00 0.00 H new ATOM 240 N ARG A 17 3.341 3.200 3.997 1.00 0.00 N ATOM 241 CA ARG A 17 4.762 3.093 3.716 1.00 0.00 C ATOM 242 C ARG A 17 5.555 4.038 4.621 1.00 0.00 C ATOM 243 O ARG A 17 6.584 4.577 4.213 1.00 0.00 O ATOM 244 CB ARG A 17 5.062 3.428 2.253 1.00 0.00 C ATOM 245 CG ARG A 17 6.283 2.654 1.752 1.00 0.00 C ATOM 246 CD ARG A 17 7.111 3.503 0.784 1.00 0.00 C ATOM 247 NE ARG A 17 7.895 4.507 1.536 1.00 0.00 N ATOM 248 CZ ARG A 17 8.750 5.382 0.965 1.00 0.00 C ATOM 249 NH1 ARG A 17 8.937 5.384 -0.372 1.00 0.00 N ATOM 250 NH2 ARG A 17 9.399 6.238 1.733 1.00 0.00 N ATOM 0 H ARG A 17 2.923 2.365 4.407 1.00 0.00 H new ATOM 0 HA ARG A 17 5.061 2.063 3.909 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.196 3.187 1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.239 4.499 2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.901 2.355 2.599 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.960 1.740 1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.780 2.864 0.208 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.454 4.002 0.071 1.00 0.00 H new ATOM 0 HE ARG A 17 7.783 4.540 2.549 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.430 4.721 -0.959 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.585 6.048 -0.795 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.251 6.232 2.742 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.048 6.905 1.317 1.00 0.00 H new ATOM 263 N THR A 18 5.048 4.210 5.832 1.00 0.00 N ATOM 264 CA THR A 18 5.697 5.080 6.799 1.00 0.00 C ATOM 265 C THR A 18 6.360 4.253 7.901 1.00 0.00 C ATOM 266 O THR A 18 7.408 4.633 8.422 1.00 0.00 O ATOM 267 CB THR A 18 4.650 6.064 7.325 1.00 0.00 C ATOM 268 OG1 THR A 18 5.409 7.211 7.701 1.00 0.00 O ATOM 269 CG2 THR A 18 4.010 5.595 8.634 1.00 0.00 C ATOM 0 H THR A 18 4.195 3.762 6.167 1.00 0.00 H new ATOM 0 HA THR A 18 6.502 5.653 6.338 1.00 0.00 H new ATOM 0 HB THR A 18 3.874 6.205 6.572 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.808 7.901 8.052 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.275 6.329 8.963 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.518 4.635 8.475 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.781 5.486 9.397 1.00 0.00 H new ATOM 277 N ALA A 19 5.723 3.137 8.223 1.00 0.00 N ATOM 278 CA ALA A 19 6.239 2.251 9.254 1.00 0.00 C ATOM 279 C ALA A 19 7.537 1.606 8.763 1.00 0.00 C ATOM 280 O ALA A 19 8.567 1.687 9.431 1.00 0.00 O ATOM 281 CB ALA A 19 5.174 1.216 9.619 1.00 0.00 C ATOM 0 H ALA A 19 4.854 2.826 7.789 1.00 0.00 H new ATOM 0 HA ALA A 19 6.472 2.811 10.160 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.562 0.552 10.392 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.284 1.725 9.990 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.916 0.632 8.735 1.00 0.00 H new ATOM 287 N LYS A 20 7.444 0.977 7.601 1.00 0.00 N ATOM 288 CA LYS A 20 8.597 0.318 7.013 1.00 0.00 C ATOM 289 C LYS A 20 8.770 0.792 5.569 1.00 0.00 C ATOM 290 O LYS A 20 8.025 0.378 4.682 1.00 0.00 O ATOM 291 CB LYS A 20 8.474 -1.201 7.149 1.00 0.00 C ATOM 292 CG LYS A 20 9.791 -1.893 6.796 1.00 0.00 C ATOM 293 CD LYS A 20 9.687 -2.617 5.452 1.00 0.00 C ATOM 294 CE LYS A 20 11.016 -3.277 5.079 1.00 0.00 C ATOM 295 NZ LYS A 20 10.906 -3.965 3.774 1.00 0.00 N ATOM 0 H LYS A 20 6.588 0.910 7.051 1.00 0.00 H new ATOM 0 HA LYS A 20 9.505 0.591 7.550 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.188 -1.456 8.169 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.682 -1.565 6.495 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.593 -1.156 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.052 -2.606 7.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.903 -3.373 5.502 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.398 -1.909 4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.803 -2.524 5.034 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.303 -3.992 5.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.817 -4.407 3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.170 -4.697 3.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.654 -3.275 3.038 1.00 0.00 H new ATOM 308 N VAL A 21 9.757 1.655 5.377 1.00 0.00 N ATOM 309 CA VAL A 21 10.037 2.190 4.055 1.00 0.00 C ATOM 310 C VAL A 21 10.546 1.067 3.151 1.00 0.00 C ATOM 311 O VAL A 21 11.392 0.272 3.558 1.00 0.00 O ATOM 312 CB VAL A 21 11.015 3.362 4.162 1.00 0.00 C ATOM 313 CG1 VAL A 21 11.567 3.743 2.786 1.00 0.00 C ATOM 314 CG2 VAL A 21 10.360 4.564 4.843 1.00 0.00 C ATOM 0 H VAL A 21 10.373 1.997 6.115 1.00 0.00 H new ATOM 0 HA VAL A 21 9.127 2.583 3.602 1.00 0.00 H new ATOM 0 HB VAL A 21 11.853 3.043 4.782 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.259 4.578 2.890 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.090 2.890 2.355 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.745 4.033 2.132 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.077 5.382 4.906 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.495 4.884 4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.040 4.284 5.847 1.00 0.00 H new ATOM 324 N GLN A 22 10.009 1.034 1.940 1.00 0.00 N ATOM 325 CA GLN A 22 10.398 0.020 0.975 1.00 0.00 C ATOM 326 C GLN A 22 10.703 0.665 -0.379 1.00 0.00 C ATOM 327 O GLN A 22 11.615 1.484 -0.489 1.00 0.00 O ATOM 328 CB GLN A 22 9.316 -1.053 0.840 1.00 0.00 C ATOM 329 CG GLN A 22 9.834 -2.258 0.053 1.00 0.00 C ATOM 330 CD GLN A 22 8.721 -3.282 -0.175 1.00 0.00 C ATOM 331 OE1 GLN A 22 8.174 -3.412 -1.257 1.00 0.00 O ATOM 332 NE2 GLN A 22 8.418 -4.002 0.902 1.00 0.00 N ATOM 0 H GLN A 22 9.307 1.694 1.605 1.00 0.00 H new ATOM 0 HA GLN A 22 11.304 -0.468 1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.991 -1.373 1.830 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.444 -0.634 0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 22 10.231 -1.927 -0.907 1.00 0.00 H new ATOM 0 HG3 GLN A 22 10.657 -2.724 0.595 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.915 -3.843 1.778 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.689 -4.713 0.851 1.00 0.00 H new TER 341 GLN A 22