USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=4 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+ -166:sc= -0.31 (180deg=-0.543) 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+ -163:sc= -0.0569 (180deg=-0.351) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.230 -0.519 1.473 1.00 0.00 N ATOM 2 CA ARG A 1 12.370 0.823 2.014 1.00 0.00 C ATOM 3 C ARG A 1 11.412 1.750 1.293 1.00 0.00 C ATOM 4 O ARG A 1 11.366 2.952 1.561 1.00 0.00 O ATOM 5 CB ARG A 1 13.790 1.333 1.794 1.00 0.00 C ATOM 6 CG ARG A 1 14.871 0.463 2.389 1.00 0.00 C ATOM 7 CD ARG A 1 16.246 0.997 2.062 1.00 0.00 C ATOM 8 NE ARG A 1 16.489 1.074 0.610 1.00 0.00 N ATOM 9 CZ ARG A 1 17.695 1.154 0.050 1.00 0.00 C ATOM 10 NH1 ARG A 1 18.778 1.139 0.804 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.812 1.242 -1.266 1.00 0.00 N ATOM 0 H3 ARG A 1 12.697 -1.199 2.106 1.00 0.00 H new ATOM 0 HA ARG A 1 12.152 0.798 3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.966 1.426 0.722 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.872 2.333 2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.746 0.412 3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.773 -0.554 2.009 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.361 1.989 2.500 1.00 0.00 H new ATOM 0 HD3 ARG A 1 17.000 0.357 2.520 1.00 0.00 H new ATOM 0 HE ARG A 1 15.678 1.065 -0.008 1.00 0.00 H new ATOM 0 HH11 ARG A 1 18.693 1.066 1.818 1.00 0.00 H new ATOM 0 HH12 ARG A 1 19.700 1.200 0.373 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.978 1.249 -1.853 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.736 1.303 -1.693 1.00 0.00 H new ATOM 25 N TRP A 2 10.668 1.190 0.369 1.00 0.00 N ATOM 26 CA TRP A 2 9.761 1.952 -0.444 1.00 0.00 C ATOM 27 C TRP A 2 8.349 1.713 0.042 1.00 0.00 C ATOM 28 O TRP A 2 7.889 0.574 0.097 1.00 0.00 O ATOM 29 CB TRP A 2 9.912 1.528 -1.914 1.00 0.00 C ATOM 30 CG TRP A 2 9.170 2.400 -2.884 1.00 0.00 C ATOM 31 CD1 TRP A 2 7.843 2.380 -3.136 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.723 3.409 -3.740 1.00 0.00 C ATOM 33 NE1 TRP A 2 7.523 3.313 -4.083 1.00 0.00 N ATOM 34 CE2 TRP A 2 8.657 3.956 -4.475 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.010 3.904 -3.955 1.00 0.00 C ATOM 36 CZ2 TRP A 2 8.840 4.970 -5.407 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.189 4.913 -4.880 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.109 5.436 -5.595 1.00 0.00 C ATOM 0 H TRP A 2 10.677 0.191 0.162 1.00 0.00 H new ATOM 0 HA TRP A 2 9.986 3.016 -0.368 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.970 1.532 -2.175 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.561 0.502 -2.023 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.135 1.720 -2.657 1.00 0.00 H new ATOM 0 HE1 TRP A 2 6.585 3.498 -4.439 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.851 3.505 -3.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.008 5.375 -5.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.180 5.304 -5.054 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.282 6.225 -6.311 1.00 0.00 H new ATOM 49 N CYS A 3 7.672 2.760 0.394 1.00 0.00 N ATOM 50 CA CYS A 3 6.330 2.652 0.889 1.00 0.00 C ATOM 51 C CYS A 3 5.350 3.264 -0.091 1.00 0.00 C ATOM 52 O CYS A 3 5.515 4.407 -0.528 1.00 0.00 O ATOM 53 CB CYS A 3 6.205 3.301 2.263 1.00 0.00 C ATOM 54 SG CYS A 3 7.244 2.542 3.561 1.00 0.00 S ATOM 0 H CYS A 3 8.030 3.714 0.348 1.00 0.00 H new ATOM 0 HA CYS A 3 6.088 1.594 0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.467 4.356 2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.162 3.256 2.578 1.00 0.00 H new ATOM 59 N PHE A 4 4.350 2.507 -0.437 1.00 0.00 N ATOM 60 CA PHE A 4 3.344 2.923 -1.377 1.00 0.00 C ATOM 61 C PHE A 4 1.955 2.714 -0.787 1.00 0.00 C ATOM 62 O PHE A 4 1.793 1.986 0.194 1.00 0.00 O ATOM 63 CB PHE A 4 3.523 2.196 -2.734 1.00 0.00 C ATOM 64 CG PHE A 4 3.577 0.681 -2.669 1.00 0.00 C ATOM 65 CD1 PHE A 4 4.749 0.029 -2.314 1.00 0.00 C ATOM 66 CD2 PHE A 4 2.471 -0.083 -2.982 1.00 0.00 C ATOM 67 CE1 PHE A 4 4.813 -1.344 -2.269 1.00 0.00 C ATOM 68 CE2 PHE A 4 2.529 -1.464 -2.938 1.00 0.00 C ATOM 69 CZ PHE A 4 3.701 -2.091 -2.580 1.00 0.00 C ATOM 0 H PHE A 4 4.206 1.567 -0.069 1.00 0.00 H new ATOM 0 HA PHE A 4 3.459 3.989 -1.574 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.701 2.484 -3.390 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.442 2.554 -3.198 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.626 0.610 -2.069 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.549 0.404 -3.265 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.734 -1.834 -1.990 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.656 -2.050 -3.184 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.747 -3.169 -2.543 1.00 0.00 H new ATOM 79 N ARG A 5 0.976 3.386 -1.329 1.00 0.00 N ATOM 80 CA ARG A 5 -0.380 3.291 -0.838 1.00 0.00 C ATOM 81 C ARG A 5 -1.243 2.565 -1.844 1.00 0.00 C ATOM 82 O ARG A 5 -1.404 3.019 -2.973 1.00 0.00 O ATOM 83 CB ARG A 5 -0.963 4.685 -0.574 1.00 0.00 C ATOM 84 CG ARG A 5 -2.402 4.667 -0.056 1.00 0.00 C ATOM 85 CD ARG A 5 -2.978 6.070 0.095 1.00 0.00 C ATOM 86 NE ARG A 5 -2.216 6.884 1.043 1.00 0.00 N ATOM 87 CZ ARG A 5 -2.700 7.915 1.753 1.00 0.00 C ATOM 88 NH1 ARG A 5 -3.968 8.291 1.621 1.00 0.00 N ATOM 89 NH2 ARG A 5 -1.902 8.567 2.584 1.00 0.00 N ATOM 0 H ARG A 5 1.091 4.016 -2.123 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.365 2.735 0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.333 5.200 0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.927 5.264 -1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.025 4.092 -0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.433 4.158 0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.988 6.563 -0.877 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.013 6.001 0.429 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.233 6.647 1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.583 7.795 0.976 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.327 9.076 2.165 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.927 8.285 2.681 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.262 9.352 3.127 1.00 0.00 H new ATOM 103 N VAL A 6 -1.784 1.454 -1.453 1.00 0.00 N ATOM 104 CA VAL A 6 -2.672 0.722 -2.320 1.00 0.00 C ATOM 105 C VAL A 6 -4.080 0.936 -1.832 1.00 0.00 C ATOM 106 O VAL A 6 -4.353 0.770 -0.642 1.00 0.00 O ATOM 107 CB VAL A 6 -2.374 -0.799 -2.333 1.00 0.00 C ATOM 108 CG1 VAL A 6 -3.252 -1.518 -3.351 1.00 0.00 C ATOM 109 CG2 VAL A 6 -0.914 -1.071 -2.608 1.00 0.00 C ATOM 0 H VAL A 6 -1.630 1.028 -0.539 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.532 1.089 -3.337 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.608 -1.187 -1.342 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.023 -2.584 -3.340 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.301 -1.369 -3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.060 -1.116 -4.346 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.738 -2.147 -2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.643 -0.657 -3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.305 -0.606 -1.833 1.00 0.00 H new ATOM 119 N CYS A 7 -4.947 1.345 -2.710 1.00 0.00 N ATOM 120 CA CYS A 7 -6.330 1.553 -2.367 1.00 0.00 C ATOM 121 C CYS A 7 -7.205 0.661 -3.201 1.00 0.00 C ATOM 122 O CYS A 7 -7.316 0.846 -4.412 1.00 0.00 O ATOM 123 CB CYS A 7 -6.739 3.016 -2.566 1.00 0.00 C ATOM 124 SG CYS A 7 -5.849 4.209 -1.516 1.00 0.00 S ATOM 0 H CYS A 7 -4.720 1.545 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.457 1.306 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.580 3.284 -3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.808 3.109 -2.372 1.00 0.00 H new ATOM 129 N TYR A 8 -7.830 -0.300 -2.585 1.00 0.00 N ATOM 130 CA TYR A 8 -8.690 -1.183 -3.312 1.00 0.00 C ATOM 131 C TYR A 8 -10.058 -1.192 -2.668 1.00 0.00 C ATOM 132 O TYR A 8 -10.172 -1.357 -1.450 1.00 0.00 O ATOM 133 CB TYR A 8 -8.081 -2.597 -3.432 1.00 0.00 C ATOM 134 CG TYR A 8 -8.078 -3.442 -2.171 1.00 0.00 C ATOM 135 CD1 TYR A 8 -7.261 -3.140 -1.096 1.00 0.00 C ATOM 136 CD2 TYR A 8 -8.881 -4.562 -2.083 1.00 0.00 C ATOM 137 CE1 TYR A 8 -7.249 -3.935 0.035 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.880 -5.354 -0.961 1.00 0.00 C ATOM 139 CZ TYR A 8 -8.061 -5.040 0.095 1.00 0.00 C ATOM 140 OH TYR A 8 -8.049 -5.838 1.215 1.00 0.00 O ATOM 0 H TYR A 8 -7.760 -0.491 -1.585 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.798 -0.820 -4.334 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.626 -3.139 -4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.052 -2.497 -3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.623 -2.270 -1.141 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.522 -4.820 -2.913 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.605 -3.688 0.866 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.522 -6.221 -0.910 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.682 -6.577 1.097 1.00 0.00 H new ATOM 150 N ARG A 9 -11.073 -0.900 -3.471 1.00 0.00 N ATOM 151 CA ARG A 9 -12.482 -0.869 -3.046 1.00 0.00 C ATOM 152 C ARG A 9 -12.739 0.175 -1.940 1.00 0.00 C ATOM 153 O ARG A 9 -13.775 0.136 -1.261 1.00 0.00 O ATOM 154 CB ARG A 9 -12.962 -2.251 -2.581 1.00 0.00 C ATOM 155 CG ARG A 9 -12.840 -3.346 -3.623 1.00 0.00 C ATOM 156 CD ARG A 9 -13.533 -4.608 -3.155 1.00 0.00 C ATOM 157 NE ARG A 9 -14.977 -4.400 -2.990 1.00 0.00 N ATOM 158 CZ ARG A 9 -15.787 -5.151 -2.242 1.00 0.00 C ATOM 159 NH1 ARG A 9 -15.300 -6.170 -1.549 1.00 0.00 N ATOM 160 NH2 ARG A 9 -17.086 -4.869 -2.192 1.00 0.00 N ATOM 0 H ARG A 9 -10.946 -0.672 -4.457 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.056 -0.575 -3.925 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.391 -2.542 -1.699 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -14.005 -2.174 -2.274 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.279 -3.011 -4.563 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.788 -3.554 -3.818 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.360 -5.408 -3.875 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.101 -4.932 -2.208 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.396 -3.615 -3.489 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.303 -6.382 -1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.922 -6.742 -0.978 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -17.458 -4.082 -2.724 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -17.710 -5.440 -1.622 1.00 0.00 H new ATOM 174 N GLY A 10 -11.822 1.122 -1.798 1.00 0.00 N ATOM 175 CA GLY A 10 -11.944 2.131 -0.777 1.00 0.00 C ATOM 176 C GLY A 10 -10.998 1.899 0.391 1.00 0.00 C ATOM 177 O GLY A 10 -10.841 2.776 1.253 1.00 0.00 O ATOM 0 H GLY A 10 -10.989 1.205 -2.381 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.744 3.110 -1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.970 2.149 -0.410 1.00 0.00 H new ATOM 181 N ILE A 11 -10.370 0.737 0.427 1.00 0.00 N ATOM 182 CA ILE A 11 -9.445 0.391 1.497 1.00 0.00 C ATOM 183 C ILE A 11 -8.028 0.727 1.100 1.00 0.00 C ATOM 184 O ILE A 11 -7.467 0.134 0.174 1.00 0.00 O ATOM 185 CB ILE A 11 -9.549 -1.113 1.908 1.00 0.00 C ATOM 186 CG1 ILE A 11 -10.953 -1.422 2.452 1.00 0.00 C ATOM 187 CG2 ILE A 11 -8.475 -1.489 2.941 1.00 0.00 C ATOM 188 CD1 ILE A 11 -11.343 -0.585 3.664 1.00 0.00 C ATOM 0 H ILE A 11 -10.484 0.009 -0.279 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.725 0.985 2.367 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.376 -1.717 1.017 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.683 -1.258 1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -11.004 -2.477 2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.576 -2.542 3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.486 -1.315 2.517 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.600 -0.878 3.835 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.346 -0.861 3.989 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.636 -0.766 4.474 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -11.326 0.472 3.397 1.00 0.00 H new ATOM 200 N CYS A 12 -7.474 1.691 1.771 1.00 0.00 N ATOM 201 CA CYS A 12 -6.130 2.117 1.524 1.00 0.00 C ATOM 202 C CYS A 12 -5.217 1.612 2.611 1.00 0.00 C ATOM 203 O CYS A 12 -5.591 1.599 3.798 1.00 0.00 O ATOM 204 CB CYS A 12 -6.066 3.633 1.454 1.00 0.00 C ATOM 205 SG CYS A 12 -7.051 4.367 0.109 1.00 0.00 S ATOM 0 H CYS A 12 -7.946 2.209 2.512 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.802 1.706 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.408 4.043 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.026 3.935 1.333 1.00 0.00 H new ATOM 210 N TYR A 13 -4.060 1.157 2.223 1.00 0.00 N ATOM 211 CA TYR A 13 -3.059 0.717 3.155 1.00 0.00 C ATOM 212 C TYR A 13 -1.684 1.137 2.686 1.00 0.00 C ATOM 213 O TYR A 13 -1.439 1.267 1.471 1.00 0.00 O ATOM 214 CB TYR A 13 -3.139 -0.806 3.414 1.00 0.00 C ATOM 215 CG TYR A 13 -3.020 -1.697 2.191 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.803 -2.253 1.830 1.00 0.00 C ATOM 217 CD2 TYR A 13 -4.133 -2.000 1.414 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.694 -3.081 0.737 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.028 -2.824 0.317 1.00 0.00 C ATOM 220 CZ TYR A 13 -2.809 -3.364 -0.017 1.00 0.00 C ATOM 221 OH TYR A 13 -2.705 -4.198 -1.107 1.00 0.00 O ATOM 0 H TYR A 13 -3.782 1.080 1.245 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.253 1.201 4.112 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.349 -1.077 4.115 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.088 -1.021 3.905 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.924 -2.032 2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.094 -1.582 1.676 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.737 -3.507 0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.901 -3.046 -0.280 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.584 -4.295 -1.530 1.00 0.00 H new ATOM 231 N ARG A 14 -0.818 1.379 3.629 1.00 0.00 N ATOM 232 CA ARG A 14 0.529 1.804 3.368 1.00 0.00 C ATOM 233 C ARG A 14 1.415 0.566 3.355 1.00 0.00 C ATOM 234 O ARG A 14 1.732 0.001 4.404 1.00 0.00 O ATOM 235 CB ARG A 14 0.972 2.780 4.470 1.00 0.00 C ATOM 236 CG ARG A 14 2.308 3.474 4.243 1.00 0.00 C ATOM 237 CD ARG A 14 2.271 4.374 3.020 1.00 0.00 C ATOM 238 NE ARG A 14 3.481 5.201 2.909 1.00 0.00 N ATOM 239 CZ ARG A 14 3.854 5.902 1.818 1.00 0.00 C ATOM 240 NH1 ARG A 14 3.087 5.913 0.730 1.00 0.00 N ATOM 241 NH2 ARG A 14 4.969 6.612 1.835 1.00 0.00 N ATOM 0 H ARG A 14 -1.033 1.284 4.622 1.00 0.00 H new ATOM 0 HA ARG A 14 0.602 2.315 2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.202 3.543 4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.023 2.235 5.413 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.566 4.065 5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.091 2.726 4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.166 3.763 2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.394 5.019 3.071 1.00 0.00 H new ATOM 0 HE ARG A 14 4.090 5.249 3.726 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.212 5.390 0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.375 6.445 -0.091 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.549 6.631 2.674 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.249 7.141 1.009 1.00 0.00 H new ATOM 255 N LYS A 15 1.774 0.134 2.190 1.00 0.00 N ATOM 256 CA LYS A 15 2.540 -1.069 2.033 1.00 0.00 C ATOM 257 C LYS A 15 3.993 -0.701 1.821 1.00 0.00 C ATOM 258 O LYS A 15 4.307 0.123 0.968 1.00 0.00 O ATOM 259 CB LYS A 15 1.998 -1.864 0.836 1.00 0.00 C ATOM 260 CG LYS A 15 2.568 -3.269 0.676 1.00 0.00 C ATOM 261 CD LYS A 15 2.243 -4.139 1.881 1.00 0.00 C ATOM 262 CE LYS A 15 2.662 -5.583 1.664 1.00 0.00 C ATOM 263 NZ LYS A 15 1.923 -6.213 0.550 1.00 0.00 N ATOM 0 H LYS A 15 1.546 0.604 1.314 1.00 0.00 H new ATOM 0 HA LYS A 15 2.460 -1.690 2.925 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.915 -1.938 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.201 -1.301 -0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.163 -3.727 -0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.649 -3.213 0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.748 -3.743 2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.172 -4.097 2.081 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.732 -5.623 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.492 -6.151 2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.015 -7.247 0.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.918 -5.951 0.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.315 -5.885 -0.356 1.00 0.00 H new ATOM 277 N CYS A 16 4.859 -1.264 2.605 1.00 0.00 N ATOM 278 CA CYS A 16 6.260 -0.973 2.492 1.00 0.00 C ATOM 279 C CYS A 16 7.019 -2.178 2.000 1.00 0.00 C ATOM 280 O CYS A 16 7.005 -3.251 2.623 1.00 0.00 O ATOM 281 CB CYS A 16 6.822 -0.461 3.814 1.00 0.00 C ATOM 282 SG CYS A 16 6.059 1.102 4.376 1.00 0.00 S ATOM 0 H CYS A 16 4.621 -1.933 3.337 1.00 0.00 H new ATOM 0 HA CYS A 16 6.384 -0.179 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.677 -1.223 4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.897 -0.314 3.710 1.00 0.00 H new ATOM 287 N ARG A 17 7.653 -2.009 0.878 1.00 0.00 N ATOM 288 CA ARG A 17 8.430 -3.031 0.259 1.00 0.00 C ATOM 289 C ARG A 17 9.875 -2.621 0.343 1.00 0.00 C ATOM 290 O ARG A 17 10.327 -1.730 -0.385 1.00 0.00 O ATOM 291 CB ARG A 17 7.993 -3.222 -1.192 1.00 0.00 C ATOM 292 CG ARG A 17 8.785 -4.262 -1.964 1.00 0.00 C ATOM 293 CD ARG A 17 8.261 -4.391 -3.377 1.00 0.00 C ATOM 294 NE ARG A 17 6.886 -4.902 -3.410 1.00 0.00 N ATOM 295 CZ ARG A 17 5.885 -4.425 -4.171 1.00 0.00 C ATOM 296 NH1 ARG A 17 6.087 -3.397 -5.000 1.00 0.00 N ATOM 297 NH2 ARG A 17 4.686 -4.989 -4.104 1.00 0.00 N ATOM 0 H ARG A 17 7.641 -1.132 0.357 1.00 0.00 H new ATOM 0 HA ARG A 17 8.287 -3.985 0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.940 -3.504 -1.205 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.074 -2.266 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.838 -3.982 -1.985 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.721 -5.225 -1.458 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.298 -3.418 -3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.909 -5.059 -3.944 1.00 0.00 H new ATOM 0 HE ARG A 17 6.670 -5.691 -2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.009 -2.965 -5.061 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.319 -3.045 -5.572 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.528 -5.779 -3.478 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.922 -4.633 -4.678 1.00 0.00 H new ATOM 311 N GLY A 18 10.563 -3.195 1.282 1.00 0.00 N ATOM 312 CA GLY A 18 11.933 -2.884 1.495 1.00 0.00 C ATOM 313 C GLY A 18 12.075 -1.580 2.228 1.00 0.00 C ATOM 314 O GLY A 18 12.016 -1.538 3.458 1.00 0.00 O ATOM 0 H GLY A 18 10.184 -3.894 1.921 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.407 -3.682 2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.451 -2.827 0.538 1.00 0.00 H new TER 318 GLY A 18