USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 134 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 Single : A 1 VAL N :NH3+ 171:sc= -0.0239 (180deg=-0.134) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.393 4.713 -0.133 1.00 0.00 N ATOM 2 CA VAL A 1 6.294 3.731 -0.317 1.00 0.00 C ATOM 3 C VAL A 1 6.781 2.515 -1.109 1.00 0.00 C ATOM 4 O VAL A 1 6.135 2.065 -2.056 1.00 0.00 O ATOM 5 CB VAL A 1 5.083 4.382 -1.029 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.453 4.828 -2.438 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.887 3.437 -1.049 1.00 0.00 C ATOM 0 H1 VAL A 1 7.009 5.592 0.269 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.106 4.319 0.513 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.834 4.917 -1.053 1.00 0.00 H new ATOM 0 HA VAL A 1 5.975 3.399 0.671 1.00 0.00 H new ATOM 0 HB VAL A 1 4.798 5.268 -0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.585 5.282 -2.916 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.262 5.557 -2.388 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.777 3.965 -3.019 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.051 3.919 -1.555 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.154 2.523 -1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.600 3.192 -0.026 1.00 0.00 H new ATOM 19 N ARG A 2 7.933 1.985 -0.711 1.00 0.00 N ATOM 20 CA ARG A 2 8.507 0.824 -1.380 1.00 0.00 C ATOM 21 C ARG A 2 7.563 -0.371 -1.290 1.00 0.00 C ATOM 22 O ARG A 2 7.169 -0.943 -2.307 1.00 0.00 O ATOM 23 CB ARG A 2 9.861 0.467 -0.761 1.00 0.00 C ATOM 24 CG ARG A 2 10.872 1.604 -0.796 1.00 0.00 C ATOM 25 CD ARG A 2 11.171 2.048 -2.220 1.00 0.00 C ATOM 26 NE ARG A 2 12.172 3.111 -2.264 1.00 0.00 N ATOM 27 CZ ARG A 2 12.584 3.690 -3.388 1.00 0.00 C ATOM 28 NH1 ARG A 2 12.075 3.319 -4.555 1.00 0.00 N ATOM 29 NH2 ARG A 2 13.503 4.645 -3.346 1.00 0.00 N ATOM 0 H ARG A 2 8.486 2.340 0.069 1.00 0.00 H new ATOM 0 HA ARG A 2 8.653 1.075 -2.431 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.707 0.162 0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.276 -0.392 -1.289 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.489 2.449 -0.224 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.795 1.285 -0.313 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.523 1.194 -2.799 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.252 2.396 -2.692 1.00 0.00 H new ATOM 0 HE ARG A 2 12.578 3.427 -1.383 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.365 2.587 -4.592 1.00 0.00 H new ATOM 0 HH12 ARG A 2 12.393 3.765 -5.415 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.895 4.937 -2.451 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.818 5.088 -4.209 1.00 0.00 H new ATOM 43 N ARG A 3 7.197 -0.737 -0.065 1.00 0.00 N ATOM 44 CA ARG A 3 6.292 -1.859 0.162 1.00 0.00 C ATOM 45 C ARG A 3 4.838 -1.408 0.087 1.00 0.00 C ATOM 46 O ARG A 3 4.011 -2.048 -0.554 1.00 0.00 O ATOM 47 CB ARG A 3 6.563 -2.509 1.522 1.00 0.00 C ATOM 48 CG ARG A 3 7.863 -3.296 1.583 1.00 0.00 C ATOM 49 CD ARG A 3 9.082 -2.390 1.493 1.00 0.00 C ATOM 50 NE ARG A 3 10.329 -3.149 1.513 1.00 0.00 N ATOM 51 CZ ARG A 3 11.535 -2.595 1.431 1.00 0.00 C ATOM 52 NH1 ARG A 3 11.659 -1.278 1.325 1.00 0.00 N ATOM 53 NH2 ARG A 3 12.618 -3.359 1.456 1.00 0.00 N ATOM 0 H ARG A 3 7.514 -0.273 0.786 1.00 0.00 H new ATOM 0 HA ARG A 3 6.472 -2.594 -0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.584 -1.732 2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.735 -3.175 1.766 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.900 -3.863 2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.888 -4.019 0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.030 -1.802 0.577 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.073 -1.686 2.325 1.00 0.00 H new ATOM 0 HE ARG A 3 10.272 -4.164 1.595 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.828 -0.687 1.306 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.586 -0.856 1.262 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.526 -4.372 1.538 1.00 0.00 H new ATOM 0 HH22 ARG A 3 13.543 -2.934 1.393 1.00 0.00 H new ATOM 67 N PHE A 4 4.536 -0.302 0.750 1.00 0.00 N ATOM 68 CA PHE A 4 3.181 0.241 0.769 1.00 0.00 C ATOM 69 C PHE A 4 2.592 0.325 -0.626 1.00 0.00 C ATOM 70 O PHE A 4 1.380 0.309 -0.807 1.00 0.00 O ATOM 71 CB PHE A 4 3.190 1.620 1.421 1.00 0.00 C ATOM 72 CG PHE A 4 3.577 1.582 2.869 1.00 0.00 C ATOM 73 CD1 PHE A 4 3.673 0.373 3.537 1.00 0.00 C ATOM 74 CD2 PHE A 4 3.850 2.748 3.558 1.00 0.00 C ATOM 75 CE1 PHE A 4 4.034 0.324 4.862 1.00 0.00 C ATOM 76 CE2 PHE A 4 4.215 2.709 4.889 1.00 0.00 C ATOM 77 CZ PHE A 4 4.309 1.495 5.544 1.00 0.00 C ATOM 0 H PHE A 4 5.213 0.241 1.285 1.00 0.00 H new ATOM 0 HA PHE A 4 2.553 -0.435 1.350 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.883 2.266 0.882 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.200 2.067 1.327 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.461 -0.545 3.009 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.777 3.699 3.051 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.103 -0.627 5.369 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.427 3.626 5.418 1.00 0.00 H new ATOM 0 HZ PHE A 4 4.596 1.461 6.585 1.00 0.00 H new ATOM 87 N ALA A 5 3.455 0.424 -1.608 1.00 0.00 N ATOM 88 CA ALA A 5 3.018 0.525 -2.981 1.00 0.00 C ATOM 89 C ALA A 5 2.120 -0.644 -3.395 1.00 0.00 C ATOM 90 O ALA A 5 1.129 -0.446 -4.098 1.00 0.00 O ATOM 91 CB ALA A 5 4.229 0.620 -3.884 1.00 0.00 C ATOM 0 H ALA A 5 4.467 0.437 -1.482 1.00 0.00 H new ATOM 0 HA ALA A 5 2.414 1.427 -3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.904 0.696 -4.922 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.811 1.503 -3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.845 -0.271 -3.761 1.00 0.00 H new ATOM 97 N TRP A 6 2.473 -1.860 -2.979 1.00 0.00 N ATOM 98 CA TRP A 6 1.686 -3.038 -3.345 1.00 0.00 C ATOM 99 C TRP A 6 0.530 -3.314 -2.379 1.00 0.00 C ATOM 100 O TRP A 6 0.001 -4.425 -2.373 1.00 0.00 O ATOM 101 CB TRP A 6 2.579 -4.284 -3.441 1.00 0.00 C ATOM 102 CG TRP A 6 3.434 -4.489 -2.236 1.00 0.00 C ATOM 103 CD1 TRP A 6 4.764 -4.244 -2.151 1.00 0.00 C ATOM 104 CD2 TRP A 6 3.025 -4.958 -0.942 1.00 0.00 C ATOM 105 NE1 TRP A 6 5.211 -4.519 -0.889 1.00 0.00 N ATOM 106 CE2 TRP A 6 4.163 -4.958 -0.121 1.00 0.00 C ATOM 107 CE3 TRP A 6 1.811 -5.368 -0.398 1.00 0.00 C ATOM 108 CZ2 TRP A 6 4.116 -5.349 1.221 1.00 0.00 C ATOM 109 CZ3 TRP A 6 1.755 -5.741 0.935 1.00 0.00 C ATOM 110 CH2 TRP A 6 2.897 -5.725 1.731 1.00 0.00 C ATOM 0 H TRP A 6 3.287 -2.055 -2.396 1.00 0.00 H new ATOM 0 HA TRP A 6 1.252 -2.816 -4.320 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.951 -5.163 -3.586 1.00 0.00 H new ATOM 0 HB3 TRP A 6 3.217 -4.199 -4.321 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.380 -3.884 -2.962 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.174 -4.414 -0.568 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.921 -5.395 -1.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.005 -5.355 1.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.812 -6.049 1.363 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.823 -6.014 2.769 1.00 0.00 H new ATOM 121 N TRP A 7 0.127 -2.335 -1.556 1.00 0.00 N ATOM 122 CA TRP A 7 -0.962 -2.594 -0.607 1.00 0.00 C ATOM 123 C TRP A 7 -1.475 -1.370 0.126 1.00 0.00 C ATOM 124 O TRP A 7 -2.667 -1.258 0.380 1.00 0.00 O ATOM 125 CB TRP A 7 -0.494 -3.581 0.415 1.00 0.00 C ATOM 126 CG TRP A 7 0.441 -2.965 1.375 1.00 0.00 C ATOM 127 CD1 TRP A 7 1.769 -2.701 1.227 1.00 0.00 C ATOM 128 CD2 TRP A 7 0.077 -2.509 2.638 1.00 0.00 C ATOM 129 NE1 TRP A 7 2.254 -2.133 2.369 1.00 0.00 N ATOM 130 CE2 TRP A 7 1.220 -1.995 3.247 1.00 0.00 C ATOM 131 CE3 TRP A 7 -1.123 -2.498 3.309 1.00 0.00 C ATOM 132 CZ2 TRP A 7 1.193 -1.470 4.511 1.00 0.00 C ATOM 133 CZ3 TRP A 7 -1.160 -1.978 4.557 1.00 0.00 C ATOM 134 CH2 TRP A 7 -0.008 -1.462 5.162 1.00 0.00 C ATOM 0 H TRP A 7 0.520 -1.394 -1.527 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.790 -2.969 -1.208 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.353 -3.986 0.951 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.006 -4.418 -0.084 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.350 -2.909 0.341 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.222 -1.859 2.537 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.016 -2.896 2.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 2.086 -1.078 4.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.095 -1.961 5.097 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.070 -1.051 6.159 1.00 0.00 H new ATOM 145 N TRP A 8 -0.603 -0.470 0.511 1.00 0.00 N ATOM 146 CA TRP A 8 -1.060 0.698 1.224 1.00 0.00 C ATOM 147 C TRP A 8 -2.174 1.313 0.417 1.00 0.00 C ATOM 148 O TRP A 8 -3.097 1.917 0.950 1.00 0.00 O ATOM 149 CB TRP A 8 0.076 1.665 1.432 1.00 0.00 C ATOM 150 CG TRP A 8 0.019 2.890 0.587 1.00 0.00 C ATOM 151 CD1 TRP A 8 0.623 3.092 -0.612 1.00 0.00 C ATOM 152 CD2 TRP A 8 -0.655 4.093 0.909 1.00 0.00 C ATOM 153 NE1 TRP A 8 0.392 4.374 -1.045 1.00 0.00 N ATOM 154 CE2 TRP A 8 -0.394 5.011 -0.122 1.00 0.00 C ATOM 155 CE3 TRP A 8 -1.448 4.479 1.982 1.00 0.00 C ATOM 156 CZ2 TRP A 8 -0.894 6.305 -0.105 1.00 0.00 C ATOM 157 CZ3 TRP A 8 -1.948 5.767 2.001 1.00 0.00 C ATOM 158 CH2 TRP A 8 -1.663 6.668 0.964 1.00 0.00 C ATOM 0 H TRP A 8 0.403 -0.520 0.348 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.428 0.431 2.214 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.092 1.964 2.480 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.015 1.148 1.234 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.201 2.352 -1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.746 4.784 -1.909 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.669 3.789 2.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.683 6.998 -0.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.568 6.085 2.827 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.061 7.671 1.012 1.00 0.00 H new ATOM 169 N ALA A 9 -2.088 1.090 -0.887 1.00 0.00 N ATOM 170 CA ALA A 9 -3.099 1.546 -1.801 1.00 0.00 C ATOM 171 C ALA A 9 -4.290 0.588 -1.698 1.00 0.00 C ATOM 172 O ALA A 9 -5.452 0.993 -1.717 1.00 0.00 O ATOM 173 CB ALA A 9 -2.548 1.596 -3.215 1.00 0.00 C ATOM 0 H ALA A 9 -1.316 0.590 -1.329 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.420 2.556 -1.548 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.325 1.943 -3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.701 2.281 -3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.222 0.600 -3.514 1.00 0.00 H new ATOM 179 N PHE A 10 -3.947 -0.696 -1.544 1.00 0.00 N ATOM 180 CA PHE A 10 -4.910 -1.789 -1.379 1.00 0.00 C ATOM 181 C PHE A 10 -5.927 -1.443 -0.284 1.00 0.00 C ATOM 182 O PHE A 10 -7.131 -1.631 -0.461 1.00 0.00 O ATOM 183 CB PHE A 10 -4.120 -3.082 -1.027 1.00 0.00 C ATOM 184 CG PHE A 10 -4.745 -3.997 -0.004 1.00 0.00 C ATOM 185 CD1 PHE A 10 -6.060 -4.423 -0.120 1.00 0.00 C ATOM 186 CD2 PHE A 10 -3.994 -4.437 1.085 1.00 0.00 C ATOM 187 CE1 PHE A 10 -6.616 -5.264 0.825 1.00 0.00 C ATOM 188 CE2 PHE A 10 -4.549 -5.277 2.029 1.00 0.00 C ATOM 189 CZ PHE A 10 -5.860 -5.691 1.901 1.00 0.00 C ATOM 0 H PHE A 10 -2.976 -1.009 -1.530 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.469 -1.945 -2.301 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.969 -3.650 -1.945 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.133 -2.791 -0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.656 -4.094 -0.958 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.968 -4.117 1.191 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.641 -5.588 0.723 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.957 -5.611 2.869 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.294 -6.348 2.640 1.00 0.00 H new ATOM 199 N LEU A 11 -5.430 -0.942 0.847 1.00 0.00 N ATOM 200 CA LEU A 11 -6.287 -0.578 1.974 1.00 0.00 C ATOM 201 C LEU A 11 -7.103 0.680 1.681 1.00 0.00 C ATOM 202 O LEU A 11 -8.242 0.807 2.131 1.00 0.00 O ATOM 203 CB LEU A 11 -5.444 -0.388 3.245 1.00 0.00 C ATOM 204 CG LEU A 11 -4.400 0.726 3.192 1.00 0.00 C ATOM 205 CD1 LEU A 11 -5.034 2.080 3.476 1.00 0.00 C ATOM 206 CD2 LEU A 11 -3.274 0.450 4.172 1.00 0.00 C ATOM 0 H LEU A 11 -4.436 -0.779 1.007 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.990 -1.395 2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.118 -0.189 4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.935 -1.327 3.464 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.984 0.751 2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.270 2.856 3.432 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.803 2.285 2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.484 2.070 4.469 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.540 1.255 4.119 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.677 0.392 5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.794 -0.495 3.918 1.00 0.00 H new ATOM 218 N ARG A 12 -6.511 1.610 0.933 1.00 0.00 N ATOM 219 CA ARG A 12 -7.180 2.863 0.585 1.00 0.00 C ATOM 220 C ARG A 12 -8.569 2.593 0.035 1.00 0.00 C ATOM 221 O ARG A 12 -9.545 3.239 0.416 1.00 0.00 O ATOM 222 CB ARG A 12 -6.361 3.617 -0.461 1.00 0.00 C ATOM 223 CG ARG A 12 -4.931 3.848 -0.062 1.00 0.00 C ATOM 224 CD ARG A 12 -4.828 4.622 1.234 1.00 0.00 C ATOM 225 NE ARG A 12 -5.513 5.913 1.168 1.00 0.00 N ATOM 226 CZ ARG A 12 -5.218 6.872 0.292 1.00 0.00 C ATOM 227 NH1 ARG A 12 -4.252 6.695 -0.601 1.00 0.00 N ATOM 228 NH2 ARG A 12 -5.892 8.014 0.309 1.00 0.00 N ATOM 0 H ARG A 12 -5.568 1.519 0.556 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.268 3.467 1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.381 3.058 -1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.834 4.580 -0.654 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.424 2.889 0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.416 4.393 -0.853 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.254 4.029 2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.777 4.783 1.475 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.264 6.090 1.835 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.729 5.819 -0.620 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.033 7.435 -1.268 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.635 8.157 0.992 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.667 8.749 -0.361 1.00 0.00 H new ATOM 242 N ARG A 13 -8.637 1.623 -0.862 1.00 0.00 N ATOM 243 CA ARG A 13 -9.885 1.228 -1.486 1.00 0.00 C ATOM 244 C ARG A 13 -10.942 0.887 -0.437 1.00 0.00 C ATOM 245 O ARG A 13 -11.970 1.594 -0.389 1.00 0.00 O ATOM 246 CB ARG A 13 -9.628 0.025 -2.387 1.00 0.00 C ATOM 247 CG ARG A 13 -10.894 -0.647 -2.891 1.00 0.00 C ATOM 248 CD ARG A 13 -10.584 -1.962 -3.584 1.00 0.00 C ATOM 249 NE ARG A 13 -11.788 -2.600 -4.114 1.00 0.00 N ATOM 250 CZ ARG A 13 -12.816 -2.990 -3.364 1.00 0.00 C ATOM 251 NH1 ARG A 13 -12.786 -2.828 -2.047 1.00 0.00 N ATOM 252 NH2 ARG A 13 -13.876 -3.547 -3.932 1.00 0.00 N ATOM 0 H ARG A 13 -7.827 1.088 -1.177 1.00 0.00 H new ATOM 0 HA ARG A 13 -10.265 2.061 -2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.033 0.344 -3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.033 -0.706 -1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.571 -0.825 -2.055 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.410 0.018 -3.583 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.879 -1.786 -4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.096 -2.636 -2.880 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.844 -2.756 -5.120 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.972 -2.402 -1.604 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.577 -3.129 -1.478 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.904 -3.677 -4.943 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.664 -3.846 -3.358 1.00 0.00 H new HETATM 266 N NH2 A 14 -10.558 0.410 0.741 1.00 0.00 N TER 269 NH2 A 14