USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 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 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.0957 (180deg=-0.0957) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0187 (180deg=-0.213) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.033 -0.073 1.947 1.00 0.00 N ATOM 2 CA ARG A 1 11.862 1.301 2.378 1.00 0.00 C ATOM 3 C ARG A 1 10.829 1.988 1.506 1.00 0.00 C ATOM 4 O ARG A 1 10.117 2.881 1.963 1.00 0.00 O ATOM 5 CB ARG A 1 13.199 2.069 2.412 1.00 0.00 C ATOM 6 CG ARG A 1 13.079 3.517 2.890 1.00 0.00 C ATOM 7 CD ARG A 1 14.442 4.148 3.128 1.00 0.00 C ATOM 8 NE ARG A 1 15.143 3.526 4.267 1.00 0.00 N ATOM 9 CZ ARG A 1 16.460 3.272 4.331 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.245 3.504 3.281 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.985 2.766 5.446 1.00 0.00 N ATOM 0 H3 ARG A 1 12.742 -0.540 2.548 1.00 0.00 H new ATOM 0 HA ARG A 1 11.495 1.297 3.405 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.893 1.539 3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.634 2.063 1.413 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.533 4.100 2.149 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.498 3.549 3.812 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.050 4.049 2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.321 5.215 3.315 1.00 0.00 H new ATOM 0 HE ARG A 1 14.579 3.266 5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.847 3.878 2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.244 3.308 3.338 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.387 2.572 6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.985 2.572 5.497 1.00 0.00 H new ATOM 25 N TRP A 2 10.746 1.549 0.255 1.00 0.00 N ATOM 26 CA TRP A 2 9.759 2.052 -0.683 1.00 0.00 C ATOM 27 C TRP A 2 8.371 1.713 -0.160 1.00 0.00 C ATOM 28 O TRP A 2 8.066 0.541 0.086 1.00 0.00 O ATOM 29 CB TRP A 2 9.965 1.405 -2.073 1.00 0.00 C ATOM 30 CG TRP A 2 9.114 1.994 -3.170 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.765 1.913 -3.295 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.570 2.723 -4.315 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.352 2.579 -4.413 1.00 0.00 N ATOM 34 CE2 TRP A 2 8.437 3.073 -5.064 1.00 0.00 C ATOM 35 CE3 TRP A 2 10.820 3.122 -4.771 1.00 0.00 C ATOM 36 CZ2 TRP A 2 8.517 3.801 -6.240 1.00 0.00 C ATOM 37 CZ3 TRP A 2 10.899 3.845 -5.945 1.00 0.00 C ATOM 38 CH2 TRP A 2 9.754 4.177 -6.664 1.00 0.00 C ATOM 0 H TRP A 2 11.362 0.835 -0.134 1.00 0.00 H new ATOM 0 HA TRP A 2 9.867 3.132 -0.783 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.014 1.502 -2.353 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.752 0.339 -1.998 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.112 1.396 -2.608 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.383 2.688 -4.712 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.713 2.872 -4.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 7.630 4.060 -6.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.865 4.158 -6.312 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.850 4.745 -7.578 1.00 0.00 H new ATOM 49 N CYS A 3 7.568 2.714 0.034 1.00 0.00 N ATOM 50 CA CYS A 3 6.226 2.517 0.496 1.00 0.00 C ATOM 51 C CYS A 3 5.248 2.913 -0.582 1.00 0.00 C ATOM 52 O CYS A 3 5.397 3.963 -1.223 1.00 0.00 O ATOM 53 CB CYS A 3 5.964 3.311 1.774 1.00 0.00 C ATOM 54 SG CYS A 3 7.040 2.861 3.186 1.00 0.00 S ATOM 0 H CYS A 3 7.823 3.689 -0.123 1.00 0.00 H new ATOM 0 HA CYS A 3 6.092 1.460 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.093 4.372 1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.924 3.169 2.067 1.00 0.00 H new ATOM 59 N PHE A 4 4.292 2.067 -0.829 1.00 0.00 N ATOM 60 CA PHE A 4 3.275 2.347 -1.790 1.00 0.00 C ATOM 61 C PHE A 4 1.889 2.146 -1.198 1.00 0.00 C ATOM 62 O PHE A 4 1.615 1.143 -0.526 1.00 0.00 O ATOM 63 CB PHE A 4 3.486 1.564 -3.110 1.00 0.00 C ATOM 64 CG PHE A 4 3.611 0.056 -2.996 1.00 0.00 C ATOM 65 CD1 PHE A 4 2.521 -0.763 -3.224 1.00 0.00 C ATOM 66 CD2 PHE A 4 4.830 -0.535 -2.688 1.00 0.00 C ATOM 67 CE1 PHE A 4 2.641 -2.137 -3.146 1.00 0.00 C ATOM 68 CE2 PHE A 4 4.953 -1.905 -2.604 1.00 0.00 C ATOM 69 CZ PHE A 4 3.858 -2.707 -2.835 1.00 0.00 C ATOM 0 H PHE A 4 4.198 1.162 -0.367 1.00 0.00 H new ATOM 0 HA PHE A 4 3.354 3.401 -2.056 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.651 1.787 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.387 1.945 -3.591 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.565 -0.324 -3.466 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.694 0.088 -2.512 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.782 -2.765 -3.329 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.906 -2.349 -2.357 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.952 -3.781 -2.773 1.00 0.00 H new ATOM 79 N ARG A 5 1.060 3.139 -1.387 1.00 0.00 N ATOM 80 CA ARG A 5 -0.308 3.133 -0.926 1.00 0.00 C ATOM 81 C ARG A 5 -1.196 2.501 -1.980 1.00 0.00 C ATOM 82 O ARG A 5 -1.221 2.945 -3.133 1.00 0.00 O ATOM 83 CB ARG A 5 -0.763 4.575 -0.656 1.00 0.00 C ATOM 84 CG ARG A 5 -2.238 4.732 -0.317 1.00 0.00 C ATOM 85 CD ARG A 5 -2.609 6.197 -0.177 1.00 0.00 C ATOM 86 NE ARG A 5 -4.062 6.386 -0.072 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.703 7.553 -0.218 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.017 8.675 -0.388 1.00 0.00 N ATOM 89 NH2 ARG A 5 -6.028 7.588 -0.185 1.00 0.00 N ATOM 0 H ARG A 5 1.321 3.995 -1.877 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.380 2.555 -0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.172 4.978 0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.541 5.180 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.845 4.272 -1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.460 4.206 0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.124 6.612 0.707 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.232 6.751 -1.037 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.629 5.562 0.128 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.997 8.651 -0.408 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.509 9.562 -0.499 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.558 6.727 -0.049 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.518 8.476 -0.296 1.00 0.00 H new ATOM 103 N VAL A 6 -1.893 1.470 -1.608 1.00 0.00 N ATOM 104 CA VAL A 6 -2.818 0.809 -2.500 1.00 0.00 C ATOM 105 C VAL A 6 -4.212 0.978 -1.936 1.00 0.00 C ATOM 106 O VAL A 6 -4.423 0.776 -0.740 1.00 0.00 O ATOM 107 CB VAL A 6 -2.509 -0.710 -2.657 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.455 -1.363 -3.662 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.064 -0.936 -3.067 1.00 0.00 C ATOM 0 H VAL A 6 -1.841 1.057 -0.677 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.726 1.260 -3.488 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.666 -1.178 -1.685 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.216 -2.423 -3.751 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.484 -1.251 -3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.342 -0.882 -4.634 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.878 -2.005 -3.169 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.875 -0.442 -4.020 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.401 -0.523 -2.307 1.00 0.00 H new ATOM 119 N CYS A 7 -5.129 1.382 -2.758 1.00 0.00 N ATOM 120 CA CYS A 7 -6.493 1.569 -2.355 1.00 0.00 C ATOM 121 C CYS A 7 -7.400 0.757 -3.243 1.00 0.00 C ATOM 122 O CYS A 7 -7.341 0.868 -4.477 1.00 0.00 O ATOM 123 CB CYS A 7 -6.881 3.045 -2.417 1.00 0.00 C ATOM 124 SG CYS A 7 -5.883 4.145 -1.355 1.00 0.00 S ATOM 0 H CYS A 7 -4.953 1.595 -3.740 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.600 1.233 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.797 3.385 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.929 3.143 -2.134 1.00 0.00 H new ATOM 129 N TYR A 8 -8.203 -0.074 -2.635 1.00 0.00 N ATOM 130 CA TYR A 8 -9.151 -0.874 -3.356 1.00 0.00 C ATOM 131 C TYR A 8 -10.502 -0.777 -2.660 1.00 0.00 C ATOM 132 O TYR A 8 -10.601 -1.023 -1.452 1.00 0.00 O ATOM 133 CB TYR A 8 -8.667 -2.345 -3.473 1.00 0.00 C ATOM 134 CG TYR A 8 -8.655 -3.140 -2.178 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.658 -2.968 -1.238 1.00 0.00 C ATOM 136 CD2 TYR A 8 -9.653 -4.066 -1.909 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.655 -3.693 -0.064 1.00 0.00 C ATOM 138 CE2 TYR A 8 -9.658 -4.792 -0.742 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.659 -4.601 0.179 1.00 0.00 C ATOM 140 OH TYR A 8 -8.662 -5.317 1.342 1.00 0.00 O ATOM 0 H TYR A 8 -8.217 -0.214 -1.625 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.249 -0.499 -4.375 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -9.305 -2.862 -4.189 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.659 -2.344 -3.887 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.869 -2.255 -1.425 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.441 -4.219 -2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.868 -3.548 0.661 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.443 -5.508 -0.551 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.440 -5.913 1.357 1.00 0.00 H new ATOM 150 N ARG A 9 -11.505 -0.308 -3.391 1.00 0.00 N ATOM 151 CA ARG A 9 -12.897 -0.181 -2.911 1.00 0.00 C ATOM 152 C ARG A 9 -12.972 0.703 -1.627 1.00 0.00 C ATOM 153 O ARG A 9 -13.903 0.605 -0.825 1.00 0.00 O ATOM 154 CB ARG A 9 -13.499 -1.592 -2.680 1.00 0.00 C ATOM 155 CG ARG A 9 -15.010 -1.617 -2.495 1.00 0.00 C ATOM 156 CD ARG A 9 -15.526 -3.030 -2.316 1.00 0.00 C ATOM 157 NE ARG A 9 -16.994 -3.073 -2.219 1.00 0.00 N ATOM 158 CZ ARG A 9 -17.741 -4.184 -2.340 1.00 0.00 C ATOM 159 NH1 ARG A 9 -17.158 -5.371 -2.459 1.00 0.00 N ATOM 160 NH2 ARG A 9 -19.069 -4.110 -2.301 1.00 0.00 N ATOM 0 H ARG A 9 -11.383 0.004 -4.354 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.492 0.324 -3.672 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.240 -2.226 -3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.031 -2.032 -1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -15.281 -1.017 -1.626 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.491 -1.160 -3.360 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.200 -3.644 -3.156 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.090 -3.464 -1.416 1.00 0.00 H new ATOM 0 HE ARG A 9 -17.481 -2.194 -2.047 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.140 -5.442 -2.459 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.728 -6.212 -2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -19.526 -3.206 -2.179 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.630 -4.957 -2.393 1.00 0.00 H new ATOM 174 N GLY A 10 -11.996 1.580 -1.465 1.00 0.00 N ATOM 175 CA GLY A 10 -11.967 2.454 -0.317 1.00 0.00 C ATOM 176 C GLY A 10 -10.942 2.038 0.724 1.00 0.00 C ATOM 177 O GLY A 10 -10.599 2.820 1.622 1.00 0.00 O ATOM 0 H GLY A 10 -11.219 1.702 -2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.749 3.470 -0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.955 2.473 0.142 1.00 0.00 H new ATOM 181 N ILE A 11 -10.447 0.826 0.622 1.00 0.00 N ATOM 182 CA ILE A 11 -9.473 0.334 1.573 1.00 0.00 C ATOM 183 C ILE A 11 -8.083 0.688 1.125 1.00 0.00 C ATOM 184 O ILE A 11 -7.573 0.148 0.143 1.00 0.00 O ATOM 185 CB ILE A 11 -9.588 -1.199 1.816 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.994 -1.548 2.322 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.524 -1.678 2.820 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.374 -0.855 3.625 1.00 0.00 C ATOM 0 H ILE A 11 -10.702 0.162 -0.109 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.685 0.822 2.524 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.415 -1.711 0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.721 -1.281 1.555 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -11.061 -2.627 2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.625 -2.752 2.973 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.530 -1.459 2.429 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.662 -1.162 3.770 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.381 -1.154 3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.671 -1.141 4.407 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.342 0.226 3.485 1.00 0.00 H new ATOM 200 N CYS A 12 -7.508 1.618 1.816 1.00 0.00 N ATOM 201 CA CYS A 12 -6.177 2.063 1.550 1.00 0.00 C ATOM 202 C CYS A 12 -5.216 1.472 2.550 1.00 0.00 C ATOM 203 O CYS A 12 -5.438 1.552 3.768 1.00 0.00 O ATOM 204 CB CYS A 12 -6.114 3.579 1.608 1.00 0.00 C ATOM 205 SG CYS A 12 -7.041 4.423 0.287 1.00 0.00 S ATOM 0 H CYS A 12 -7.957 2.099 2.595 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.893 1.731 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.498 3.910 2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.070 3.889 1.558 1.00 0.00 H new ATOM 210 N TYR A 13 -4.189 0.857 2.054 1.00 0.00 N ATOM 211 CA TYR A 13 -3.164 0.314 2.890 1.00 0.00 C ATOM 212 C TYR A 13 -1.811 0.713 2.352 1.00 0.00 C ATOM 213 O TYR A 13 -1.679 1.032 1.161 1.00 0.00 O ATOM 214 CB TYR A 13 -3.301 -1.214 3.048 1.00 0.00 C ATOM 215 CG TYR A 13 -3.197 -2.019 1.769 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.981 -2.528 1.355 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.318 -2.286 0.990 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.876 -3.277 0.212 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.217 -3.035 -0.164 1.00 0.00 C ATOM 220 CZ TYR A 13 -2.986 -3.529 -0.544 1.00 0.00 C ATOM 221 OH TYR A 13 -2.865 -4.295 -1.676 1.00 0.00 O ATOM 0 H TYR A 13 -4.037 0.717 1.055 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.272 0.728 3.892 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.530 -1.560 3.737 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.263 -1.428 3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.097 -2.332 1.943 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.281 -1.902 1.293 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.916 -3.668 -0.091 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.093 -3.233 -0.764 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.741 -4.386 -2.105 1.00 0.00 H new ATOM 231 N ARG A 14 -0.833 0.718 3.205 1.00 0.00 N ATOM 232 CA ARG A 14 0.494 1.124 2.842 1.00 0.00 C ATOM 233 C ARG A 14 1.407 -0.079 2.887 1.00 0.00 C ATOM 234 O ARG A 14 1.501 -0.741 3.913 1.00 0.00 O ATOM 235 CB ARG A 14 0.994 2.168 3.840 1.00 0.00 C ATOM 236 CG ARG A 14 2.336 2.775 3.492 1.00 0.00 C ATOM 237 CD ARG A 14 2.878 3.640 4.625 1.00 0.00 C ATOM 238 NE ARG A 14 1.960 4.714 5.043 1.00 0.00 N ATOM 239 CZ ARG A 14 2.299 5.756 5.825 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.571 5.941 6.188 1.00 0.00 N ATOM 241 NH2 ARG A 14 1.374 6.617 6.231 1.00 0.00 N ATOM 0 H ARG A 14 -0.932 0.439 4.181 1.00 0.00 H new ATOM 0 HA ARG A 14 0.487 1.549 1.838 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.256 2.967 3.912 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.062 1.707 4.825 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.048 1.980 3.269 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.239 3.378 2.589 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.094 3.004 5.484 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.823 4.084 4.311 1.00 0.00 H new ATOM 0 HE ARG A 14 0.995 4.664 4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.291 5.291 5.873 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.822 6.732 6.781 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.401 6.491 5.951 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.636 7.405 6.823 1.00 0.00 H new ATOM 255 N LYS A 15 2.037 -0.385 1.803 1.00 0.00 N ATOM 256 CA LYS A 15 3.004 -1.459 1.785 1.00 0.00 C ATOM 257 C LYS A 15 4.387 -0.902 1.663 1.00 0.00 C ATOM 258 O LYS A 15 4.667 -0.132 0.758 1.00 0.00 O ATOM 259 CB LYS A 15 2.744 -2.469 0.665 1.00 0.00 C ATOM 260 CG LYS A 15 1.614 -3.450 0.927 1.00 0.00 C ATOM 261 CD LYS A 15 1.910 -4.318 2.149 1.00 0.00 C ATOM 262 CE LYS A 15 0.908 -5.452 2.303 1.00 0.00 C ATOM 263 NZ LYS A 15 0.993 -6.437 1.194 1.00 0.00 N ATOM 0 H LYS A 15 1.907 0.088 0.909 1.00 0.00 H new ATOM 0 HA LYS A 15 2.903 -1.996 2.728 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.523 -1.922 -0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.659 -3.033 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.683 -2.904 1.082 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.470 -4.085 0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.915 -4.732 2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.895 -3.698 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.082 -5.961 3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.100 -5.040 2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.473 -7.299 1.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.576 -6.028 0.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.990 -6.675 1.016 1.00 0.00 H new ATOM 277 N CYS A 16 5.231 -1.254 2.578 1.00 0.00 N ATOM 278 CA CYS A 16 6.596 -0.826 2.528 1.00 0.00 C ATOM 279 C CYS A 16 7.469 -2.024 2.327 1.00 0.00 C ATOM 280 O CYS A 16 7.486 -2.937 3.161 1.00 0.00 O ATOM 281 CB CYS A 16 6.983 -0.099 3.811 1.00 0.00 C ATOM 282 SG CYS A 16 6.007 1.405 4.148 1.00 0.00 S ATOM 0 H CYS A 16 4.998 -1.843 3.378 1.00 0.00 H new ATOM 0 HA CYS A 16 6.726 -0.130 1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.872 -0.785 4.651 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.038 0.171 3.757 1.00 0.00 H new ATOM 287 N ARG A 17 8.186 -2.038 1.242 1.00 0.00 N ATOM 288 CA ARG A 17 9.038 -3.140 0.952 1.00 0.00 C ATOM 289 C ARG A 17 10.463 -2.641 0.931 1.00 0.00 C ATOM 290 O ARG A 17 10.897 -1.967 -0.015 1.00 0.00 O ATOM 291 CB ARG A 17 8.642 -3.800 -0.366 1.00 0.00 C ATOM 292 CG ARG A 17 9.253 -5.168 -0.558 1.00 0.00 C ATOM 293 CD ARG A 17 8.729 -5.837 -1.809 1.00 0.00 C ATOM 294 NE ARG A 17 9.139 -7.238 -1.874 1.00 0.00 N ATOM 295 CZ ARG A 17 8.524 -8.182 -2.587 1.00 0.00 C ATOM 296 NH1 ARG A 17 7.523 -7.864 -3.399 1.00 0.00 N ATOM 297 NH2 ARG A 17 8.902 -9.442 -2.475 1.00 0.00 N ATOM 0 H ARG A 17 8.194 -1.294 0.545 1.00 0.00 H new ATOM 0 HA ARG A 17 8.941 -3.907 1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.556 -3.886 -0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.944 -3.156 -1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.338 -5.078 -0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.033 -5.791 0.309 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.641 -5.773 -1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.096 -5.307 -2.688 1.00 0.00 H new ATOM 0 HE ARG A 17 9.958 -7.515 -1.333 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.221 -6.893 -3.480 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.056 -8.590 -3.942 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.663 -9.692 -1.844 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.433 -10.166 -3.020 1.00 0.00 H new ATOM 311 N GLY A 18 11.168 -2.903 1.996 1.00 0.00 N ATOM 312 CA GLY A 18 12.506 -2.405 2.149 1.00 0.00 C ATOM 313 C GLY A 18 12.464 -1.014 2.743 1.00 0.00 C ATOM 314 O GLY A 18 12.783 -0.811 3.921 1.00 0.00 O ATOM 0 H GLY A 18 10.833 -3.465 2.779 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.081 -3.070 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.010 -2.384 1.183 1.00 0.00 H new TER 318 GLY A 18