USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 146 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 Single : A 1 ARG N :NH3+ -150:sc= 0.0214 (180deg=-0.051) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.815 -7.699 -9.905 1.00 0.00 N ATOM 2 CA ARG A 1 12.376 -7.968 -9.614 1.00 0.00 C ATOM 3 C ARG A 1 11.518 -6.769 -10.030 1.00 0.00 C ATOM 4 O ARG A 1 11.921 -5.958 -10.840 1.00 0.00 O ATOM 5 CB ARG A 1 12.311 -8.178 -8.100 1.00 0.00 C ATOM 6 CG ARG A 1 11.376 -9.348 -7.785 1.00 0.00 C ATOM 7 CD ARG A 1 11.630 -9.832 -6.356 1.00 0.00 C ATOM 8 NE ARG A 1 12.745 -10.813 -6.476 1.00 0.00 N ATOM 9 CZ ARG A 1 12.570 -12.049 -6.096 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.622 -12.356 -4.828 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.342 -12.980 -6.983 1.00 0.00 N ATOM 0 H1 ARG A 1 14.300 -8.595 -10.113 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.891 -7.065 -10.726 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.258 -7.249 -9.079 1.00 0.00 H new ATOM 0 HA ARG A 1 11.998 -8.832 -10.161 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.308 -8.380 -7.707 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.953 -7.271 -7.612 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.337 -9.038 -7.896 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.543 -10.161 -8.491 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.901 -9.004 -5.701 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.740 -10.296 -5.932 1.00 0.00 H new ATOM 0 HE ARG A 1 13.645 -10.518 -6.855 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.799 -11.630 -4.134 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.485 -13.322 -4.531 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.301 -12.741 -7.974 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.205 -13.946 -6.685 1.00 0.00 H new ATOM 27 N GLY A 2 10.338 -6.655 -9.481 1.00 0.00 N ATOM 28 CA GLY A 2 9.452 -5.511 -9.843 1.00 0.00 C ATOM 29 C GLY A 2 9.418 -4.501 -8.693 1.00 0.00 C ATOM 30 O GLY A 2 9.142 -3.333 -8.889 1.00 0.00 O ATOM 0 H GLY A 2 9.950 -7.305 -8.797 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.815 -5.030 -10.751 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.445 -5.871 -10.054 1.00 0.00 H new ATOM 34 N GLY A 3 9.698 -4.940 -7.495 1.00 0.00 N ATOM 35 CA GLY A 3 9.685 -4.009 -6.333 1.00 0.00 C ATOM 36 C GLY A 3 10.944 -4.184 -5.525 1.00 0.00 C ATOM 37 O GLY A 3 11.093 -5.143 -4.791 1.00 0.00 O ATOM 0 H GLY A 3 9.936 -5.907 -7.272 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.606 -2.979 -6.681 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.812 -4.203 -5.710 1.00 0.00 H new ATOM 41 N ARG A 4 11.839 -3.247 -5.614 1.00 0.00 N ATOM 42 CA ARG A 4 13.053 -3.356 -4.807 1.00 0.00 C ATOM 43 C ARG A 4 13.230 -2.053 -4.055 1.00 0.00 C ATOM 44 O ARG A 4 13.624 -1.047 -4.611 1.00 0.00 O ATOM 45 CB ARG A 4 14.211 -3.565 -5.785 1.00 0.00 C ATOM 46 CG ARG A 4 13.957 -4.801 -6.661 1.00 0.00 C ATOM 47 CD ARG A 4 13.017 -4.473 -7.837 1.00 0.00 C ATOM 48 NE ARG A 4 13.199 -3.023 -8.137 1.00 0.00 N ATOM 49 CZ ARG A 4 13.899 -2.653 -9.174 1.00 0.00 C ATOM 50 NH1 ARG A 4 13.337 -1.963 -10.127 1.00 0.00 N ATOM 51 NH2 ARG A 4 15.161 -2.974 -9.256 1.00 0.00 N ATOM 0 H ARG A 4 11.774 -2.421 -6.209 1.00 0.00 H new ATOM 0 HA ARG A 4 13.009 -4.177 -4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.327 -2.683 -6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.143 -3.688 -5.234 1.00 0.00 H new ATOM 0 HG2 ARG A 4 14.905 -5.178 -7.045 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.521 -5.595 -6.055 1.00 0.00 H new ATOM 0 HD2 ARG A 4 13.259 -5.082 -8.708 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.981 -4.688 -7.576 1.00 0.00 H new ATOM 0 HE ARG A 4 12.776 -2.320 -7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.350 -1.713 -10.062 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.884 -1.674 -10.938 1.00 0.00 H new ATOM 0 HH21 ARG A 4 15.599 -3.514 -8.510 1.00 0.00 H new ATOM 0 HH22 ARG A 4 15.709 -2.685 -10.066 1.00 0.00 H new ATOM 65 N LEU A 5 12.943 -2.065 -2.796 1.00 0.00 N ATOM 66 CA LEU A 5 13.092 -0.834 -2.000 1.00 0.00 C ATOM 67 C LEU A 5 14.145 -1.066 -0.933 1.00 0.00 C ATOM 68 O LEU A 5 13.947 -1.801 0.012 1.00 0.00 O ATOM 69 CB LEU A 5 11.714 -0.592 -1.374 1.00 0.00 C ATOM 70 CG LEU A 5 10.641 -0.456 -2.468 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.145 0.455 -3.589 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.302 -1.832 -3.052 1.00 0.00 C ATOM 0 H LEU A 5 12.610 -2.880 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 5 13.409 0.025 -2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.461 -1.417 -0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.738 0.312 -0.766 1.00 0.00 H new ATOM 0 HG LEU A 5 9.746 -0.022 -2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.378 0.544 -4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.369 1.442 -3.183 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.048 0.029 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.541 -1.722 -3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.199 -2.274 -3.486 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.924 -2.480 -2.261 1.00 0.00 H new ATOM 84 N CYS A 6 15.261 -0.435 -1.085 1.00 0.00 N ATOM 85 CA CYS A 6 16.355 -0.599 -0.084 1.00 0.00 C ATOM 86 C CYS A 6 17.287 0.597 -0.116 1.00 0.00 C ATOM 87 O CYS A 6 17.876 0.937 -1.124 1.00 0.00 O ATOM 88 CB CYS A 6 17.082 -1.891 -0.469 1.00 0.00 C ATOM 89 SG CYS A 6 18.441 -2.210 0.692 1.00 0.00 S ATOM 0 H CYS A 6 15.473 0.193 -1.860 1.00 0.00 H new ATOM 0 HA CYS A 6 15.971 -0.658 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.383 -2.727 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 6 17.471 -1.810 -1.484 1.00 0.00 H new ATOM 94 N TYR A 7 17.386 1.246 0.998 1.00 0.00 N ATOM 95 CA TYR A 7 18.226 2.450 1.117 1.00 0.00 C ATOM 96 C TYR A 7 18.323 2.791 2.580 1.00 0.00 C ATOM 97 O TYR A 7 17.529 2.358 3.398 1.00 0.00 O ATOM 98 CB TYR A 7 17.480 3.545 0.388 1.00 0.00 C ATOM 99 CG TYR A 7 16.070 3.267 0.525 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.390 2.816 -0.572 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.461 3.441 1.749 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.052 2.521 -0.477 1.00 0.00 C ATOM 103 CE2 TYR A 7 14.119 3.155 1.876 1.00 0.00 C ATOM 104 CZ TYR A 7 13.392 2.689 0.758 1.00 0.00 C ATOM 105 OH TYR A 7 12.048 2.399 0.873 1.00 0.00 O ATOM 0 H TYR A 7 16.903 0.982 1.857 1.00 0.00 H new ATOM 0 HA TYR A 7 19.227 2.317 0.707 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.722 4.521 0.809 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.766 3.571 -0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 7 15.905 2.692 -1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 7 16.028 3.797 2.597 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.510 2.164 -1.340 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.625 3.287 2.827 1.00 0.00 H new ATOM 0 HH TYR A 7 11.754 2.570 1.792 1.00 0.00 H new ATOM 115 N CYS A 8 19.283 3.550 2.908 1.00 0.00 N ATOM 116 CA CYS A 8 19.466 3.937 4.323 1.00 0.00 C ATOM 117 C CYS A 8 19.926 5.386 4.442 1.00 0.00 C ATOM 118 O CYS A 8 20.964 5.782 3.951 1.00 0.00 O ATOM 119 CB CYS A 8 20.518 2.982 4.822 1.00 0.00 C ATOM 120 SG CYS A 8 20.413 2.838 6.623 1.00 0.00 S ATOM 0 H CYS A 8 19.970 3.935 2.259 1.00 0.00 H new ATOM 0 HA CYS A 8 18.543 3.880 4.900 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.381 2.004 4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.508 3.335 4.534 1.00 0.00 H new ATOM 125 N ARG A 9 19.125 6.162 5.091 1.00 0.00 N ATOM 126 CA ARG A 9 19.407 7.610 5.294 1.00 0.00 C ATOM 127 C ARG A 9 19.045 7.964 6.739 1.00 0.00 C ATOM 128 O ARG A 9 18.046 7.496 7.245 1.00 0.00 O ATOM 129 CB ARG A 9 18.514 8.383 4.303 1.00 0.00 C ATOM 130 CG ARG A 9 18.110 7.508 3.100 1.00 0.00 C ATOM 131 CD ARG A 9 19.309 7.197 2.178 1.00 0.00 C ATOM 132 NE ARG A 9 20.472 7.976 2.692 1.00 0.00 N ATOM 133 CZ ARG A 9 20.756 9.141 2.173 1.00 0.00 C ATOM 134 NH1 ARG A 9 20.826 9.278 0.877 1.00 0.00 N ATOM 135 NH2 ARG A 9 20.969 10.168 2.951 1.00 0.00 N ATOM 0 H ARG A 9 18.250 5.847 5.509 1.00 0.00 H new ATOM 0 HA ARG A 9 20.454 7.860 5.122 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.618 8.733 4.816 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.044 9.267 3.949 1.00 0.00 H new ATOM 0 HG2 ARG A 9 17.679 6.574 3.460 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.335 8.017 2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.529 6.130 2.180 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.085 7.474 1.148 1.00 0.00 H new ATOM 0 HE ARG A 9 21.045 7.600 3.448 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.659 8.476 0.270 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.048 10.187 0.472 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.914 10.061 3.964 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.191 11.077 2.546 1.00 0.00 H new ATOM 149 N PRO A 10 19.865 8.747 7.388 1.00 0.00 N ATOM 150 CA PRO A 10 19.599 9.103 8.806 1.00 0.00 C ATOM 151 C PRO A 10 18.162 9.617 8.979 1.00 0.00 C ATOM 152 O PRO A 10 17.620 9.610 10.067 1.00 0.00 O ATOM 153 CB PRO A 10 20.677 10.149 9.113 1.00 0.00 C ATOM 154 CG PRO A 10 21.085 10.650 7.767 1.00 0.00 C ATOM 155 CD PRO A 10 21.059 9.426 6.890 1.00 0.00 C ATOM 0 HA PRO A 10 19.657 8.263 9.499 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.287 10.953 9.737 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.519 9.710 9.648 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.399 11.415 7.403 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.078 11.099 7.794 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.978 9.679 5.833 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.956 8.818 7.005 1.00 0.00 H new ATOM 163 N ARG A 11 17.525 10.008 7.906 1.00 0.00 N ATOM 164 CA ARG A 11 16.107 10.458 7.993 1.00 0.00 C ATOM 165 C ARG A 11 15.207 9.240 8.197 1.00 0.00 C ATOM 166 O ARG A 11 14.188 9.293 8.856 1.00 0.00 O ATOM 167 CB ARG A 11 15.830 11.122 6.643 1.00 0.00 C ATOM 168 CG ARG A 11 16.729 12.350 6.481 1.00 0.00 C ATOM 169 CD ARG A 11 16.246 13.464 7.410 1.00 0.00 C ATOM 170 NE ARG A 11 15.229 14.210 6.617 1.00 0.00 N ATOM 171 CZ ARG A 11 15.533 15.357 6.075 1.00 0.00 C ATOM 172 NH1 ARG A 11 14.833 16.421 6.359 1.00 0.00 N ATOM 173 NH2 ARG A 11 16.540 15.441 5.247 1.00 0.00 N ATOM 0 H ARG A 11 17.929 10.034 6.970 1.00 0.00 H new ATOM 0 HA ARG A 11 15.921 11.141 8.822 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.014 10.415 5.834 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.782 11.415 6.579 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.762 12.091 6.714 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.712 12.692 5.446 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.813 13.057 8.324 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.069 14.114 7.709 1.00 0.00 H new ATOM 0 HE ARG A 11 14.293 13.823 6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.047 16.357 7.006 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.072 17.317 5.934 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.088 14.610 5.025 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.778 16.338 4.823 1.00 0.00 H new ATOM 187 N PHE A 12 15.588 8.155 7.601 1.00 0.00 N ATOM 188 CA PHE A 12 14.803 6.889 7.681 1.00 0.00 C ATOM 189 C PHE A 12 15.627 5.820 6.994 1.00 0.00 C ATOM 190 O PHE A 12 16.509 6.140 6.221 1.00 0.00 O ATOM 191 CB PHE A 12 13.569 7.150 6.850 1.00 0.00 C ATOM 192 CG PHE A 12 14.069 7.595 5.513 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.215 8.950 5.267 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.428 6.653 4.546 1.00 0.00 C ATOM 195 CE1 PHE A 12 14.709 9.390 4.043 1.00 0.00 C ATOM 196 CE2 PHE A 12 14.926 7.083 3.317 1.00 0.00 C ATOM 197 CZ PHE A 12 15.065 8.457 3.060 1.00 0.00 C ATOM 0 H PHE A 12 16.438 8.085 7.042 1.00 0.00 H new ATOM 0 HA PHE A 12 14.559 6.585 8.699 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.960 6.251 6.761 1.00 0.00 H new ATOM 0 HB3 PHE A 12 12.943 7.915 7.308 1.00 0.00 H new ATOM 0 HD1 PHE A 12 13.945 9.667 6.028 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.320 5.598 4.749 1.00 0.00 H new ATOM 0 HE1 PHE A 12 14.818 10.447 3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.204 6.361 2.564 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.445 8.794 2.107 1.00 0.00 H new ATOM 207 N CYS A 13 15.370 4.573 7.200 1.00 0.00 N ATOM 208 CA CYS A 13 16.192 3.593 6.466 1.00 0.00 C ATOM 209 C CYS A 13 15.593 2.189 6.588 1.00 0.00 C ATOM 210 O CYS A 13 15.347 1.698 7.671 1.00 0.00 O ATOM 211 CB CYS A 13 17.561 3.719 7.134 1.00 0.00 C ATOM 212 SG CYS A 13 18.527 2.192 6.955 1.00 0.00 S ATOM 0 H CYS A 13 14.654 4.197 7.821 1.00 0.00 H new ATOM 0 HA CYS A 13 16.248 3.773 5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 13 18.108 4.552 6.692 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.432 3.948 8.192 1.00 0.00 H new ATOM 217 N VAL A 14 15.348 1.553 5.475 1.00 0.00 N ATOM 218 CA VAL A 14 14.747 0.190 5.497 1.00 0.00 C ATOM 219 C VAL A 14 14.941 -0.487 4.136 1.00 0.00 C ATOM 220 O VAL A 14 15.118 0.166 3.124 1.00 0.00 O ATOM 221 CB VAL A 14 13.265 0.429 5.796 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.402 -0.642 5.122 1.00 0.00 C ATOM 223 CG2 VAL A 14 13.039 0.384 7.307 1.00 0.00 C ATOM 0 H VAL A 14 15.540 1.923 4.544 1.00 0.00 H new ATOM 0 HA VAL A 14 15.205 -0.467 6.236 1.00 0.00 H new ATOM 0 HB VAL A 14 12.981 1.406 5.406 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.351 -0.456 5.345 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.555 -0.607 4.043 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.684 -1.626 5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.984 0.554 7.522 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.335 -0.593 7.690 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.637 1.159 7.788 1.00 0.00 H new ATOM 233 N CYS A 15 14.910 -1.791 4.109 1.00 0.00 N ATOM 234 CA CYS A 15 15.091 -2.515 2.816 1.00 0.00 C ATOM 235 C CYS A 15 14.068 -3.650 2.677 1.00 0.00 C ATOM 236 O CYS A 15 14.052 -4.587 3.449 1.00 0.00 O ATOM 237 CB CYS A 15 16.512 -3.076 2.866 1.00 0.00 C ATOM 238 SG CYS A 15 17.695 -1.751 2.514 1.00 0.00 S ATOM 0 H CYS A 15 14.767 -2.387 4.924 1.00 0.00 H new ATOM 0 HA CYS A 15 14.941 -1.857 1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.711 -3.505 3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.623 -3.880 2.139 1.00 0.00 H new ATOM 243 N VAL A 16 13.229 -3.566 1.678 1.00 0.00 N ATOM 244 CA VAL A 16 12.203 -4.621 1.440 1.00 0.00 C ATOM 245 C VAL A 16 11.812 -4.606 -0.025 1.00 0.00 C ATOM 246 O VAL A 16 11.392 -3.600 -0.560 1.00 0.00 O ATOM 247 CB VAL A 16 11.010 -4.252 2.330 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.841 -5.199 2.046 1.00 0.00 C ATOM 249 CG2 VAL A 16 11.408 -4.374 3.803 1.00 0.00 C ATOM 0 H VAL A 16 13.212 -2.798 1.007 1.00 0.00 H new ATOM 0 HA VAL A 16 12.566 -5.621 1.676 1.00 0.00 H new ATOM 0 HB VAL A 16 10.710 -3.226 2.115 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.995 -4.934 2.680 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.550 -5.114 0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.144 -6.225 2.256 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.558 -4.111 4.433 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.712 -5.399 4.014 1.00 0.00 H new ATOM 0 HG23 VAL A 16 12.238 -3.699 4.013 1.00 0.00 H new ATOM 259 N GLY A 17 11.952 -5.718 -0.680 1.00 0.00 N ATOM 260 CA GLY A 17 11.597 -5.776 -2.108 1.00 0.00 C ATOM 261 C GLY A 17 11.515 -7.220 -2.513 1.00 0.00 C ATOM 262 O GLY A 17 12.517 -7.900 -2.624 1.00 0.00 O ATOM 0 H GLY A 17 12.299 -6.590 -0.281 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.644 -5.277 -2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.344 -5.255 -2.707 1.00 0.00 H new ATOM 266 N ARG A 18 10.337 -7.708 -2.723 1.00 0.00 N ATOM 267 CA ARG A 18 10.222 -9.122 -3.103 1.00 0.00 C ATOM 268 C ARG A 18 8.810 -9.454 -3.600 1.00 0.00 C ATOM 269 O ARG A 18 8.112 -8.535 -3.998 1.00 0.00 O ATOM 270 CB ARG A 18 10.598 -9.887 -1.823 1.00 0.00 C ATOM 271 CG ARG A 18 9.421 -9.949 -0.847 1.00 0.00 C ATOM 272 CD ARG A 18 9.064 -8.541 -0.375 1.00 0.00 C ATOM 273 NE ARG A 18 7.948 -8.121 -1.262 1.00 0.00 N ATOM 274 CZ ARG A 18 7.590 -6.866 -1.313 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.283 -6.321 -2.458 1.00 0.00 N ATOM 276 NH2 ARG A 18 7.537 -6.156 -0.218 1.00 0.00 N ATOM 277 OXT ARG A 18 8.454 -10.620 -3.573 1.00 0.00 O ATOM 0 H ARG A 18 9.459 -7.194 -2.648 1.00 0.00 H new ATOM 0 HA ARG A 18 10.871 -9.392 -3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.914 -10.898 -2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.447 -9.401 -1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.560 -10.409 -1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.678 -10.574 0.008 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.761 -8.539 0.672 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.915 -7.866 -0.462 1.00 0.00 H new ATOM 0 HE ARG A 18 7.461 -8.813 -1.831 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.323 -6.875 -3.313 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.003 -5.341 -2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.775 -6.582 0.678 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.257 -5.176 -0.259 1.00 0.00 H new TER 291 ARG A 18