USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 137 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 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.412 (180deg=-0.412) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.17 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.807 -1.885 2.335 1.00 0.00 N ATOM 2 CA GLY A 1 -13.019 -3.255 1.966 1.00 0.00 C ATOM 3 C GLY A 1 -12.402 -3.564 0.629 1.00 0.00 C ATOM 4 O GLY A 1 -12.599 -4.643 0.064 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.244 -1.703 3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.591 -3.909 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.088 -3.463 1.932 1.00 0.00 H new ATOM 8 N ASP A 2 -11.643 -2.628 0.126 1.00 0.00 N ATOM 9 CA ASP A 2 -10.971 -2.772 -1.138 1.00 0.00 C ATOM 10 C ASP A 2 -9.513 -2.595 -0.881 1.00 0.00 C ATOM 11 O ASP A 2 -9.137 -1.914 0.070 1.00 0.00 O ATOM 12 CB ASP A 2 -11.477 -1.737 -2.151 1.00 0.00 C ATOM 13 CG ASP A 2 -10.804 -1.857 -3.504 1.00 0.00 C ATOM 14 OD1 ASP A 2 -10.605 -2.987 -3.987 1.00 0.00 O ATOM 15 OD2 ASP A 2 -10.509 -0.822 -4.136 1.00 0.00 O ATOM 0 H ASP A 2 -11.472 -1.734 0.587 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.170 -3.754 -1.567 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.554 -1.854 -2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.308 -0.736 -1.755 1.00 0.00 H new ATOM 20 N CYS A 3 -8.684 -3.192 -1.647 1.00 0.00 N ATOM 21 CA CYS A 3 -7.307 -3.068 -1.344 1.00 0.00 C ATOM 22 C CYS A 3 -6.521 -2.713 -2.543 1.00 0.00 C ATOM 23 O CYS A 3 -6.980 -2.835 -3.687 1.00 0.00 O ATOM 24 CB CYS A 3 -6.759 -4.328 -0.698 1.00 0.00 C ATOM 25 SG CYS A 3 -5.140 -4.152 0.146 1.00 0.00 S ATOM 0 H CYS A 3 -8.919 -3.755 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.211 -2.256 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.488 -4.689 0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.666 -5.096 -1.466 1.00 0.00 H new ATOM 30 N ARG A 4 -5.366 -2.262 -2.277 1.00 0.00 N ATOM 31 CA ARG A 4 -4.416 -1.891 -3.294 1.00 0.00 C ATOM 32 C ARG A 4 -3.015 -2.175 -2.800 1.00 0.00 C ATOM 33 O ARG A 4 -2.627 -1.732 -1.717 1.00 0.00 O ATOM 34 CB ARG A 4 -4.551 -0.410 -3.678 1.00 0.00 C ATOM 35 CG ARG A 4 -3.567 0.022 -4.759 1.00 0.00 C ATOM 36 CD ARG A 4 -3.691 1.492 -5.096 1.00 0.00 C ATOM 37 NE ARG A 4 -3.459 2.352 -3.931 1.00 0.00 N ATOM 38 CZ ARG A 4 -2.429 3.185 -3.783 1.00 0.00 C ATOM 39 NH1 ARG A 4 -1.382 3.112 -4.605 1.00 0.00 N ATOM 40 NH2 ARG A 4 -2.427 4.052 -2.782 1.00 0.00 N ATOM 0 H ARG A 4 -5.023 -2.128 -1.326 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.620 -2.483 -4.186 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.567 -0.222 -4.025 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.399 0.204 -2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.550 -0.187 -4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.736 -0.570 -5.658 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.976 1.744 -5.879 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.685 1.688 -5.497 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.140 2.309 -3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.367 2.417 -5.351 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.596 3.752 -4.488 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.211 4.080 -2.130 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.642 4.692 -2.663 1.00 0.00 H new ATOM 54 N CYS A 5 -2.265 -2.916 -3.553 1.00 0.00 N ATOM 55 CA CYS A 5 -0.913 -3.200 -3.164 1.00 0.00 C ATOM 56 C CYS A 5 0.060 -2.411 -4.002 1.00 0.00 C ATOM 57 O CYS A 5 -0.130 -2.228 -5.218 1.00 0.00 O ATOM 58 CB CYS A 5 -0.596 -4.687 -3.210 1.00 0.00 C ATOM 59 SG CYS A 5 -1.700 -5.741 -2.192 1.00 0.00 S ATOM 0 H CYS A 5 -2.560 -3.334 -4.435 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.806 -2.889 -2.125 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.649 -5.024 -4.245 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.432 -4.835 -2.879 1.00 0.00 H new ATOM 64 N LEU A 6 1.074 -1.939 -3.361 1.00 0.00 N ATOM 65 CA LEU A 6 2.091 -1.133 -3.998 1.00 0.00 C ATOM 66 C LEU A 6 3.434 -1.476 -3.406 1.00 0.00 C ATOM 67 O LEU A 6 3.507 -2.030 -2.305 1.00 0.00 O ATOM 68 CB LEU A 6 1.807 0.397 -3.874 1.00 0.00 C ATOM 69 CG LEU A 6 1.805 1.045 -2.464 1.00 0.00 C ATOM 70 CD1 LEU A 6 1.779 2.557 -2.597 1.00 0.00 C ATOM 71 CD2 LEU A 6 0.604 0.602 -1.642 1.00 0.00 C ATOM 0 H LEU A 6 1.234 -2.097 -2.366 1.00 0.00 H new ATOM 0 HA LEU A 6 2.084 -1.361 -5.064 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.549 0.920 -4.477 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.835 0.590 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 6 2.711 0.722 -1.951 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.778 3.010 -1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.660 2.889 -3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.881 2.860 -3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.639 1.077 -0.662 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.314 0.892 -2.153 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.625 -0.481 -1.521 1.00 0.00 H new ATOM 83 N CYS A 7 4.484 -1.181 -4.106 1.00 0.00 N ATOM 84 CA CYS A 7 5.797 -1.491 -3.609 1.00 0.00 C ATOM 85 C CYS A 7 6.677 -0.271 -3.715 1.00 0.00 C ATOM 86 O CYS A 7 6.429 0.621 -4.551 1.00 0.00 O ATOM 87 CB CYS A 7 6.438 -2.648 -4.383 1.00 0.00 C ATOM 88 SG CYS A 7 5.409 -4.155 -4.540 1.00 0.00 S ATOM 0 H CYS A 7 4.464 -0.728 -5.020 1.00 0.00 H new ATOM 0 HA CYS A 7 5.697 -1.796 -2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.692 -2.297 -5.383 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.373 -2.917 -3.892 1.00 0.00 H new ATOM 93 N ARG A 8 7.685 -0.219 -2.888 1.00 0.00 N ATOM 94 CA ARG A 8 8.629 0.864 -2.893 1.00 0.00 C ATOM 95 C ARG A 8 9.968 0.359 -2.385 1.00 0.00 C ATOM 96 O ARG A 8 10.059 -0.146 -1.259 1.00 0.00 O ATOM 97 CB ARG A 8 8.132 2.006 -1.997 1.00 0.00 C ATOM 98 CG ARG A 8 9.021 3.241 -2.002 1.00 0.00 C ATOM 99 CD ARG A 8 8.489 4.313 -1.068 1.00 0.00 C ATOM 100 NE ARG A 8 8.492 3.885 0.342 1.00 0.00 N ATOM 101 CZ ARG A 8 7.488 4.084 1.207 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.290 4.458 0.768 1.00 0.00 N ATOM 103 NH2 ARG A 8 7.667 3.846 2.501 1.00 0.00 N ATOM 0 H ARG A 8 7.876 -0.934 -2.186 1.00 0.00 H new ATOM 0 HA ARG A 8 8.738 1.241 -3.910 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.130 2.293 -2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.047 1.639 -0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.032 2.964 -1.702 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.087 3.639 -3.015 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.094 5.214 -1.172 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.473 4.575 -1.363 1.00 0.00 H new ATOM 0 HE ARG A 8 9.321 3.401 0.686 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.132 4.594 -0.230 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.528 4.608 1.430 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.570 3.511 2.838 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.902 3.998 3.158 1.00 0.00 H new ATOM 117 N ARG A 9 10.983 0.453 -3.236 1.00 0.00 N ATOM 118 CA ARG A 9 12.382 0.119 -2.914 1.00 0.00 C ATOM 119 C ARG A 9 12.549 -1.363 -2.470 1.00 0.00 C ATOM 120 O ARG A 9 13.469 -1.722 -1.732 1.00 0.00 O ATOM 121 CB ARG A 9 12.927 1.124 -1.871 1.00 0.00 C ATOM 122 CG ARG A 9 14.446 1.132 -1.682 1.00 0.00 C ATOM 123 CD ARG A 9 14.870 2.302 -0.809 1.00 0.00 C ATOM 124 NE ARG A 9 14.463 3.576 -1.421 1.00 0.00 N ATOM 125 CZ ARG A 9 14.744 4.801 -0.970 1.00 0.00 C ATOM 126 NH1 ARG A 9 15.459 4.970 0.130 1.00 0.00 N ATOM 127 NH2 ARG A 9 14.292 5.858 -1.632 1.00 0.00 N ATOM 0 H ARG A 9 10.862 0.771 -4.197 1.00 0.00 H new ATOM 0 HA ARG A 9 12.981 0.212 -3.820 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.611 2.126 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.462 0.908 -0.909 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.766 0.196 -1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.938 1.198 -2.652 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.421 2.207 0.180 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.951 2.287 -0.671 1.00 0.00 H new ATOM 0 HE ARG A 9 13.910 3.518 -2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.803 4.159 0.644 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.667 5.911 0.464 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.735 5.731 -2.477 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.501 6.798 -1.296 1.00 0.00 H new ATOM 141 N GLY A 10 11.667 -2.213 -2.937 1.00 0.00 N ATOM 142 CA GLY A 10 11.752 -3.623 -2.609 1.00 0.00 C ATOM 143 C GLY A 10 10.776 -4.033 -1.542 1.00 0.00 C ATOM 144 O GLY A 10 10.627 -5.224 -1.247 1.00 0.00 O ATOM 0 H GLY A 10 10.886 -1.960 -3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.569 -4.212 -3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.764 -3.854 -2.277 1.00 0.00 H new ATOM 148 N VAL A 11 10.107 -3.069 -0.959 1.00 0.00 N ATOM 149 CA VAL A 11 9.163 -3.353 0.085 1.00 0.00 C ATOM 150 C VAL A 11 7.771 -3.268 -0.497 1.00 0.00 C ATOM 151 O VAL A 11 7.368 -2.216 -0.991 1.00 0.00 O ATOM 152 CB VAL A 11 9.300 -2.341 1.262 1.00 0.00 C ATOM 153 CG1 VAL A 11 8.323 -2.660 2.385 1.00 0.00 C ATOM 154 CG2 VAL A 11 10.727 -2.317 1.793 1.00 0.00 C ATOM 0 H VAL A 11 10.201 -2.081 -1.192 1.00 0.00 H new ATOM 0 HA VAL A 11 9.357 -4.351 0.479 1.00 0.00 H new ATOM 0 HB VAL A 11 9.057 -1.352 0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.445 -1.935 3.190 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.303 -2.612 2.004 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.521 -3.662 2.766 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.798 -1.603 2.614 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.999 -3.310 2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.407 -2.020 0.995 1.00 0.00 H new ATOM 164 N CYS A 12 7.065 -4.365 -0.493 1.00 0.00 N ATOM 165 CA CYS A 12 5.713 -4.377 -0.971 1.00 0.00 C ATOM 166 C CYS A 12 4.756 -4.325 0.172 1.00 0.00 C ATOM 167 O CYS A 12 4.851 -5.109 1.128 1.00 0.00 O ATOM 168 CB CYS A 12 5.431 -5.560 -1.868 1.00 0.00 C ATOM 169 SG CYS A 12 6.384 -5.547 -3.419 1.00 0.00 S ATOM 0 H CYS A 12 7.408 -5.267 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 12 5.575 -3.485 -1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.652 -6.478 -1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.367 -5.579 -2.106 1.00 0.00 H new ATOM 174 N ARG A 13 3.856 -3.411 0.089 1.00 0.00 N ATOM 175 CA ARG A 13 2.919 -3.167 1.122 1.00 0.00 C ATOM 176 C ARG A 13 1.523 -3.066 0.540 1.00 0.00 C ATOM 177 O ARG A 13 1.332 -2.539 -0.558 1.00 0.00 O ATOM 178 CB ARG A 13 3.320 -1.881 1.827 1.00 0.00 C ATOM 179 CG ARG A 13 2.444 -1.493 2.982 1.00 0.00 C ATOM 180 CD ARG A 13 3.085 -0.373 3.775 1.00 0.00 C ATOM 181 NE ARG A 13 4.407 -0.783 4.270 1.00 0.00 N ATOM 182 CZ ARG A 13 5.401 0.035 4.631 1.00 0.00 C ATOM 183 NH1 ARG A 13 5.259 1.359 4.553 1.00 0.00 N ATOM 184 NH2 ARG A 13 6.542 -0.483 5.065 1.00 0.00 N ATOM 0 H ARG A 13 3.750 -2.798 -0.720 1.00 0.00 H new ATOM 0 HA ARG A 13 2.914 -3.986 1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.344 -1.985 2.186 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.318 -1.069 1.100 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.467 -1.176 2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.278 -2.356 3.627 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.184 0.514 3.149 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.445 -0.101 4.614 1.00 0.00 H new ATOM 0 HE ARG A 13 4.582 -1.785 4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.384 1.759 4.215 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.026 1.971 4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.654 -1.495 5.121 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.308 0.131 5.343 1.00 0.00 H new ATOM 198 N CYS A 14 0.567 -3.587 1.233 1.00 0.00 N ATOM 199 CA CYS A 14 -0.781 -3.512 0.782 1.00 0.00 C ATOM 200 C CYS A 14 -1.574 -2.564 1.642 1.00 0.00 C ATOM 201 O CYS A 14 -1.566 -2.669 2.872 1.00 0.00 O ATOM 202 CB CYS A 14 -1.440 -4.891 0.720 1.00 0.00 C ATOM 203 SG CYS A 14 -0.662 -6.045 -0.470 1.00 0.00 S ATOM 0 H CYS A 14 0.696 -4.073 2.121 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.768 -3.122 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.413 -5.339 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.490 -4.767 0.455 1.00 0.00 H new ATOM 208 N ILE A 15 -2.208 -1.626 1.008 1.00 0.00 N ATOM 209 CA ILE A 15 -3.042 -0.673 1.678 1.00 0.00 C ATOM 210 C ILE A 15 -4.472 -1.059 1.404 1.00 0.00 C ATOM 211 O ILE A 15 -4.959 -0.946 0.272 1.00 0.00 O ATOM 212 CB ILE A 15 -2.776 0.780 1.182 1.00 0.00 C ATOM 213 CG1 ILE A 15 -1.313 1.184 1.446 1.00 0.00 C ATOM 214 CG2 ILE A 15 -3.739 1.777 1.838 1.00 0.00 C ATOM 215 CD1 ILE A 15 -0.898 1.150 2.911 1.00 0.00 C ATOM 0 H ILE A 15 -2.161 -1.498 -0.003 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.825 -0.685 2.746 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.953 0.804 0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.659 0.519 0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.153 2.191 1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.528 2.782 1.472 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.766 1.508 1.590 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.609 1.751 2.920 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.146 1.449 3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.522 1.837 3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.021 0.139 3.301 1.00 0.00 H new ATOM 227 N CYS A 16 -5.118 -1.589 2.394 1.00 0.00 N ATOM 228 CA CYS A 16 -6.472 -2.010 2.246 1.00 0.00 C ATOM 229 C CYS A 16 -7.369 -1.047 3.027 1.00 0.00 C ATOM 230 O CYS A 16 -7.066 -0.717 4.184 1.00 0.00 O ATOM 231 CB CYS A 16 -6.653 -3.443 2.766 1.00 0.00 C ATOM 232 SG CYS A 16 -5.497 -4.707 2.067 1.00 0.00 S ATOM 0 H CYS A 16 -4.723 -1.741 3.322 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.744 -2.000 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.538 -3.433 3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.675 -3.758 2.557 1.00 0.00 H new ATOM 237 N THR A 17 -8.420 -0.550 2.408 1.00 0.00 N ATOM 238 CA THR A 17 -9.348 0.369 3.060 1.00 0.00 C ATOM 239 C THR A 17 -10.689 0.271 2.318 1.00 0.00 C ATOM 240 O THR A 17 -10.694 -0.007 1.119 1.00 0.00 O ATOM 241 CB THR A 17 -8.836 1.834 2.958 1.00 0.00 C ATOM 242 OG1 THR A 17 -7.428 1.895 3.306 1.00 0.00 O ATOM 243 CG2 THR A 17 -9.610 2.748 3.901 1.00 0.00 C ATOM 0 H THR A 17 -8.660 -0.767 1.441 1.00 0.00 H new ATOM 0 HA THR A 17 -9.445 0.106 4.113 1.00 0.00 H new ATOM 0 HB THR A 17 -8.984 2.168 1.931 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.114 2.821 3.238 1.00 0.00 H new ATOM 0 HG21 THR A 17 -9.233 3.767 3.811 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.668 2.728 3.640 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.483 2.404 4.927 1.00 0.00 H new ATOM 251 N ARG A 18 -11.811 0.423 3.035 1.00 0.00 N ATOM 252 CA ARG A 18 -13.187 0.434 2.437 1.00 0.00 C ATOM 253 C ARG A 18 -13.605 -0.967 1.977 1.00 0.00 C ATOM 254 O ARG A 18 -14.642 -1.188 1.337 1.00 0.00 O ATOM 255 CB ARG A 18 -13.225 1.452 1.300 1.00 0.00 C ATOM 256 CG ARG A 18 -14.561 1.668 0.616 1.00 0.00 C ATOM 257 CD ARG A 18 -14.423 2.675 -0.502 1.00 0.00 C ATOM 258 NE ARG A 18 -15.650 2.805 -1.281 1.00 0.00 N ATOM 259 CZ ARG A 18 -16.232 3.959 -1.616 1.00 0.00 C ATOM 260 NH1 ARG A 18 -15.757 5.120 -1.145 1.00 0.00 N ATOM 261 NH2 ARG A 18 -17.300 3.953 -2.412 1.00 0.00 N ATOM 0 H ARG A 18 -11.808 0.543 4.048 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.912 0.732 3.194 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.886 2.411 1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.503 1.143 0.544 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.931 0.723 0.219 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.296 2.018 1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -14.156 3.645 -0.084 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.607 2.376 -1.160 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.099 1.945 -1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.946 5.126 -0.527 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.206 5.998 -1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -17.670 3.069 -2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.748 4.832 -2.671 1.00 0.00 H new TER 275 ARG A 18