USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 164 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 GLU N :NH3+ -165:sc= 0.489 (180deg=-0.269!) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 60:sc= -0.956 USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.038) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.059 3.319 8.757 1.00 7.99 N ATOM 2 CA GLU A 1 -15.485 2.214 9.549 1.00 7.84 C ATOM 3 C GLU A 1 -14.094 1.868 9.050 1.00 7.02 C ATOM 4 O GLU A 1 -13.098 2.240 9.664 1.00 7.04 O ATOM 5 CB GLU A 1 -16.379 0.966 9.503 1.00 8.47 C ATOM 6 CG GLU A 1 -17.705 1.114 10.241 1.00 8.83 C ATOM 7 CD GLU A 1 -18.647 2.097 9.580 1.00 9.37 C ATOM 8 OE1 GLU A 1 -18.509 3.315 9.814 1.00 9.69 O ATOM 9 OE2 GLU A 1 -19.516 1.660 8.804 1.00 9.68 O ATOM 0 H1 GLU A 1 -16.883 3.712 9.255 1.00 7.99 H new ATOM 0 H2 GLU A 1 -15.344 4.063 8.630 1.00 7.99 H new ATOM 0 H3 GLU A 1 -16.355 2.962 7.826 1.00 7.99 H new ATOM 0 HA GLU A 1 -15.422 2.551 10.584 1.00 7.84 H new ATOM 0 HB2 GLU A 1 -16.583 0.718 8.461 1.00 8.47 H new ATOM 0 HB3 GLU A 1 -15.831 0.126 9.930 1.00 8.47 H new ATOM 0 HG2 GLU A 1 -18.190 0.140 10.302 1.00 8.83 H new ATOM 0 HG3 GLU A 1 -17.511 1.438 11.263 1.00 8.83 H new ATOM 18 N ASN A 2 -14.032 1.167 7.926 1.00 6.60 N ATOM 19 CA ASN A 2 -12.757 0.726 7.376 1.00 6.12 C ATOM 20 C ASN A 2 -12.173 1.777 6.452 1.00 5.40 C ATOM 21 O ASN A 2 -12.823 2.224 5.504 1.00 5.43 O ATOM 22 CB ASN A 2 -12.917 -0.595 6.614 1.00 6.69 C ATOM 23 CG ASN A 2 -13.239 -1.769 7.516 1.00 7.19 C ATOM 24 OD1 ASN A 2 -12.344 -2.451 8.011 1.00 7.33 O ATOM 25 ND2 ASN A 2 -14.519 -2.023 7.723 1.00 7.77 N ATOM 0 H ASN A 2 -14.847 0.892 7.378 1.00 6.60 H new ATOM 0 HA ASN A 2 -12.075 0.572 8.212 1.00 6.12 H new ATOM 0 HB2 ASN A 2 -13.709 -0.486 5.873 1.00 6.69 H new ATOM 0 HB3 ASN A 2 -11.997 -0.806 6.068 1.00 6.69 H new ATOM 0 HD21 ASN A 2 -14.794 -2.809 8.312 1.00 7.77 H new ATOM 0 HD22 ASN A 2 -15.232 -1.433 7.294 1.00 7.77 H new ATOM 32 N PHE A 3 -10.947 2.177 6.745 1.00 5.12 N ATOM 33 CA PHE A 3 -10.227 3.111 5.898 1.00 4.84 C ATOM 34 C PHE A 3 -9.229 2.344 5.043 1.00 4.30 C ATOM 35 O PHE A 3 -8.835 1.225 5.390 1.00 4.34 O ATOM 36 CB PHE A 3 -9.517 4.179 6.745 1.00 5.46 C ATOM 37 CG PHE A 3 -10.454 4.980 7.601 1.00 6.08 C ATOM 38 CD1 PHE A 3 -11.221 5.994 7.052 1.00 6.60 C ATOM 39 CD2 PHE A 3 -10.568 4.714 8.957 1.00 6.50 C ATOM 40 CE1 PHE A 3 -12.080 6.734 7.841 1.00 7.48 C ATOM 41 CE2 PHE A 3 -11.425 5.449 9.750 1.00 7.33 C ATOM 42 CZ PHE A 3 -12.194 6.461 9.178 1.00 7.81 C ATOM 0 H PHE A 3 -10.428 1.867 7.567 1.00 5.12 H new ATOM 0 HA PHE A 3 -10.934 3.625 5.247 1.00 4.84 H new ATOM 0 HB2 PHE A 3 -8.778 3.694 7.383 1.00 5.46 H new ATOM 0 HB3 PHE A 3 -8.973 4.854 6.084 1.00 5.46 H new ATOM 0 HD1 PHE A 3 -11.147 6.208 5.996 1.00 6.60 H new ATOM 0 HD2 PHE A 3 -9.979 3.923 9.397 1.00 6.50 H new ATOM 0 HE1 PHE A 3 -12.663 7.530 7.402 1.00 7.48 H new ATOM 0 HE2 PHE A 3 -11.500 5.242 10.807 1.00 7.33 H new ATOM 0 HZ PHE A 3 -12.879 7.030 9.789 1.00 7.81 H new ATOM 52 N ALA A 4 -8.830 2.924 3.924 1.00 4.02 N ATOM 53 CA ALA A 4 -7.935 2.244 3.004 1.00 3.62 C ATOM 54 C ALA A 4 -6.490 2.320 3.488 1.00 3.11 C ATOM 55 O ALA A 4 -5.742 3.223 3.121 1.00 3.43 O ATOM 56 CB ALA A 4 -8.069 2.821 1.606 1.00 3.79 C ATOM 0 H ALA A 4 -9.110 3.860 3.632 1.00 4.02 H new ATOM 0 HA ALA A 4 -8.219 1.192 2.969 1.00 3.62 H new ATOM 0 HB1 ALA A 4 -7.391 2.299 0.931 1.00 3.79 H new ATOM 0 HB2 ALA A 4 -9.094 2.697 1.258 1.00 3.79 H new ATOM 0 HB3 ALA A 4 -7.818 3.882 1.624 1.00 3.79 H new ATOM 62 N GLY A 5 -6.116 1.379 4.338 1.00 2.87 N ATOM 63 CA GLY A 5 -4.764 1.327 4.852 1.00 2.68 C ATOM 64 C GLY A 5 -3.939 0.268 4.154 1.00 2.13 C ATOM 65 O GLY A 5 -3.583 -0.744 4.755 1.00 2.52 O ATOM 0 H GLY A 5 -6.731 0.643 4.685 1.00 2.87 H new ATOM 0 HA2 GLY A 5 -4.289 2.300 4.725 1.00 2.68 H new ATOM 0 HA3 GLY A 5 -4.789 1.121 5.922 1.00 2.68 H new ATOM 69 N GLY A 6 -3.662 0.488 2.874 1.00 1.72 N ATOM 70 CA GLY A 6 -2.851 -0.445 2.113 1.00 1.49 C ATOM 71 C GLY A 6 -3.096 -0.355 0.624 1.00 1.14 C ATOM 72 O GLY A 6 -4.190 0.005 0.194 1.00 1.29 O ATOM 0 H GLY A 6 -3.986 1.299 2.347 1.00 1.72 H new ATOM 0 HA2 GLY A 6 -1.797 -0.253 2.316 1.00 1.49 H new ATOM 0 HA3 GLY A 6 -3.060 -1.460 2.450 1.00 1.49 H new ATOM 76 N CYS A 7 -2.075 -0.653 -0.163 1.00 0.79 N ATOM 77 CA CYS A 7 -2.221 -0.705 -1.602 1.00 0.57 C ATOM 78 C CYS A 7 -2.760 -2.063 -2.061 1.00 0.39 C ATOM 79 O CYS A 7 -3.967 -2.279 -2.093 1.00 0.42 O ATOM 80 CB CYS A 7 -0.888 -0.411 -2.275 1.00 0.53 C ATOM 81 SG CYS A 7 -0.463 1.356 -2.378 1.00 0.84 S ATOM 0 H CYS A 7 -1.136 -0.862 0.175 1.00 0.79 H new ATOM 0 HA CYS A 7 -2.944 0.056 -1.894 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.099 -0.930 -1.730 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.906 -0.826 -3.283 1.00 0.53 H new ATOM 86 N LEU A 8 -1.857 -2.970 -2.431 1.00 0.39 N ATOM 87 CA LEU A 8 -2.251 -4.286 -2.917 1.00 0.33 C ATOM 88 C LEU A 8 -2.305 -5.296 -1.774 1.00 0.26 C ATOM 89 O LEU A 8 -2.188 -4.936 -0.602 1.00 0.31 O ATOM 90 CB LEU A 8 -1.288 -4.789 -4.011 1.00 0.51 C ATOM 91 CG LEU A 8 -1.290 -3.985 -5.317 1.00 0.80 C ATOM 92 CD1 LEU A 8 -0.489 -2.701 -5.178 1.00 1.33 C ATOM 93 CD2 LEU A 8 -0.753 -4.827 -6.465 1.00 1.36 C ATOM 0 H LEU A 8 -0.849 -2.815 -2.403 1.00 0.39 H new ATOM 0 HA LEU A 8 -3.247 -4.188 -3.349 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.276 -4.789 -3.607 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.539 -5.824 -4.242 1.00 0.51 H new ATOM 0 HG LEU A 8 -2.322 -3.712 -5.538 1.00 0.80 H new ATOM 0 HD11 LEU A 8 -0.511 -2.155 -6.121 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -0.924 -2.084 -4.391 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.543 -2.942 -4.922 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -0.762 -4.239 -7.383 1.00 1.36 H new ATOM 0 HD22 LEU A 8 0.268 -5.136 -6.243 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -1.380 -5.710 -6.593 1.00 1.36 H new ATOM 105 N THR A 9 -2.471 -6.561 -2.132 1.00 0.32 N ATOM 106 CA THR A 9 -2.547 -7.634 -1.155 1.00 0.43 C ATOM 107 C THR A 9 -1.233 -7.756 -0.377 1.00 0.57 C ATOM 108 O THR A 9 -0.153 -7.880 -0.958 1.00 1.35 O ATOM 109 CB THR A 9 -2.884 -8.982 -1.837 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.016 -10.018 -0.854 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.814 -9.369 -2.851 1.00 0.65 C ATOM 0 H THR A 9 -2.556 -6.870 -3.100 1.00 0.32 H new ATOM 0 HA THR A 9 -3.347 -7.389 -0.456 1.00 0.43 H new ATOM 0 HB THR A 9 -3.831 -8.862 -2.364 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.231 -10.865 -1.298 1.00 0.68 H new ATOM 0 HG21 THR A 9 -2.078 -10.320 -3.314 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.745 -8.599 -3.619 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.853 -9.466 -2.347 1.00 0.65 H new ATOM 119 N GLY A 10 -1.335 -7.688 0.944 1.00 0.36 N ATOM 120 CA GLY A 10 -0.163 -7.795 1.790 1.00 0.30 C ATOM 121 C GLY A 10 0.631 -6.508 1.857 1.00 0.20 C ATOM 122 O GLY A 10 1.765 -6.500 2.323 1.00 0.29 O ATOM 0 H GLY A 10 -2.213 -7.560 1.446 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.471 -8.079 2.796 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.478 -8.593 1.416 1.00 0.30 H new ATOM 126 N PHE A 11 0.041 -5.418 1.395 1.00 0.18 N ATOM 127 CA PHE A 11 0.729 -4.135 1.374 1.00 0.15 C ATOM 128 C PHE A 11 0.176 -3.182 2.413 1.00 0.21 C ATOM 129 O PHE A 11 -1.030 -2.960 2.485 1.00 0.35 O ATOM 130 CB PHE A 11 0.617 -3.485 -0.003 1.00 0.20 C ATOM 131 CG PHE A 11 1.573 -4.031 -1.015 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.511 -5.357 -1.396 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.530 -3.214 -1.587 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.382 -5.866 -2.332 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.412 -3.713 -2.527 1.00 0.42 C ATOM 136 CZ PHE A 11 3.337 -5.043 -2.901 1.00 0.42 C ATOM 0 H PHE A 11 -0.911 -5.394 1.030 1.00 0.18 H new ATOM 0 HA PHE A 11 1.775 -4.335 1.605 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.400 -3.615 -0.373 1.00 0.20 H new ATOM 0 HB3 PHE A 11 0.785 -2.413 0.098 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.768 -6.004 -0.953 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.589 -2.175 -1.297 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.320 -6.905 -2.621 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.157 -3.067 -2.968 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.023 -5.438 -3.636 1.00 0.42 H new ATOM 146 N MET A 12 1.070 -2.616 3.205 1.00 0.22 N ATOM 147 CA MET A 12 0.701 -1.574 4.148 1.00 0.32 C ATOM 148 C MET A 12 1.070 -0.218 3.567 1.00 0.28 C ATOM 149 O MET A 12 2.246 0.060 3.312 1.00 0.28 O ATOM 150 CB MET A 12 1.405 -1.786 5.493 1.00 0.46 C ATOM 151 CG MET A 12 1.089 -0.708 6.520 1.00 1.00 C ATOM 152 SD MET A 12 -0.676 -0.563 6.858 1.00 1.85 S ATOM 153 CE MET A 12 -0.671 0.781 8.038 1.00 2.55 C ATOM 0 H MET A 12 2.060 -2.861 3.214 1.00 0.22 H new ATOM 0 HA MET A 12 -0.374 -1.615 4.321 1.00 0.32 H new ATOM 0 HB2 MET A 12 1.116 -2.757 5.896 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.482 -1.816 5.329 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.615 -0.931 7.448 1.00 1.00 H new ATOM 0 HG3 MET A 12 1.466 0.250 6.162 1.00 1.00 H new ATOM 0 HE1 MET A 12 -1.693 0.996 8.349 1.00 2.55 H new ATOM 0 HE2 MET A 12 -0.079 0.499 8.908 1.00 2.55 H new ATOM 0 HE3 MET A 12 -0.238 1.669 7.577 1.00 2.55 H new ATOM 163 N ARG A 13 0.062 0.606 3.311 1.00 0.30 N ATOM 164 CA ARG A 13 0.290 1.935 2.776 1.00 0.30 C ATOM 165 C ARG A 13 0.638 2.907 3.881 1.00 0.29 C ATOM 166 O ARG A 13 0.041 2.889 4.958 1.00 0.46 O ATOM 167 CB ARG A 13 -0.934 2.460 2.019 1.00 0.43 C ATOM 168 CG ARG A 13 -0.718 3.851 1.444 1.00 0.53 C ATOM 169 CD ARG A 13 -1.825 4.271 0.492 1.00 0.67 C ATOM 170 NE ARG A 13 -3.099 4.488 1.170 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.177 4.998 0.574 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.085 5.464 -0.668 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.324 5.082 1.228 1.00 1.65 N ATOM 0 H ARG A 13 -0.919 0.374 3.466 1.00 0.30 H new ATOM 0 HA ARG A 13 1.125 1.855 2.080 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.179 1.771 1.210 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.791 2.479 2.692 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.654 4.571 2.260 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.237 3.878 0.919 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.530 5.187 -0.020 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -1.951 3.505 -0.273 1.00 0.67 H new ATOM 0 HE ARG A 13 -3.169 4.235 2.156 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.192 5.430 -1.161 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -4.907 5.855 -1.128 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -5.386 4.756 2.192 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.146 5.473 0.768 1.00 1.65 H new ATOM 187 N THR A 14 1.619 3.743 3.606 1.00 0.20 N ATOM 188 CA THR A 14 1.961 4.829 4.491 1.00 0.24 C ATOM 189 C THR A 14 1.415 6.130 3.893 1.00 0.19 C ATOM 190 O THR A 14 1.277 6.232 2.673 1.00 0.20 O ATOM 191 CB THR A 14 3.497 4.908 4.707 1.00 0.34 C ATOM 192 OG1 THR A 14 3.802 5.704 5.858 1.00 0.72 O ATOM 193 CG2 THR A 14 4.208 5.487 3.489 1.00 0.72 C ATOM 0 H THR A 14 2.196 3.686 2.767 1.00 0.20 H new ATOM 0 HA THR A 14 1.513 4.663 5.471 1.00 0.24 H new ATOM 0 HB THR A 14 3.853 3.890 4.862 1.00 0.34 H new ATOM 0 HG1 THR A 14 3.388 5.304 6.651 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.281 5.526 3.678 1.00 0.72 H new ATOM 0 HG22 THR A 14 4.016 4.856 2.621 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.837 6.493 3.295 1.00 0.72 H new ATOM 201 N PRO A 15 1.048 7.113 4.739 1.00 0.27 N ATOM 202 CA PRO A 15 0.515 8.416 4.295 1.00 0.29 C ATOM 203 C PRO A 15 1.345 9.100 3.199 1.00 0.29 C ATOM 204 O PRO A 15 0.862 10.008 2.529 1.00 0.46 O ATOM 205 CB PRO A 15 0.544 9.252 5.575 1.00 0.45 C ATOM 206 CG PRO A 15 0.388 8.266 6.676 1.00 0.75 C ATOM 207 CD PRO A 15 1.071 7.010 6.212 1.00 0.42 C ATOM 0 HA PRO A 15 -0.469 8.299 3.842 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.480 9.803 5.667 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.261 9.987 5.586 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.838 8.636 7.597 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.665 8.081 6.887 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.091 6.947 6.592 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.546 6.119 6.558 1.00 0.42 H new ATOM 215 N ASP A 16 2.578 8.643 3.007 1.00 0.29 N ATOM 216 CA ASP A 16 3.476 9.225 2.006 1.00 0.42 C ATOM 217 C ASP A 16 3.120 8.741 0.598 1.00 0.37 C ATOM 218 O ASP A 16 3.535 9.332 -0.401 1.00 0.60 O ATOM 219 CB ASP A 16 4.932 8.858 2.331 1.00 0.64 C ATOM 220 CG ASP A 16 5.936 9.598 1.463 1.00 1.29 C ATOM 221 OD1 ASP A 16 6.101 10.819 1.657 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.571 8.960 0.593 1.00 1.99 O ATOM 0 H ASP A 16 2.983 7.868 3.532 1.00 0.29 H new ATOM 0 HA ASP A 16 3.360 10.308 2.035 1.00 0.42 H new ATOM 0 HB2 ASP A 16 5.132 9.080 3.379 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.069 7.784 2.201 1.00 0.64 H new ATOM 227 N GLY A 17 2.336 7.672 0.523 1.00 0.27 N ATOM 228 CA GLY A 17 1.923 7.144 -0.764 1.00 0.34 C ATOM 229 C GLY A 17 2.649 5.869 -1.127 1.00 0.35 C ATOM 230 O GLY A 17 2.345 5.231 -2.136 1.00 0.66 O ATOM 0 H GLY A 17 1.979 7.161 1.330 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.850 6.955 -0.748 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.103 7.893 -1.535 1.00 0.34 H new ATOM 234 N ARG A 18 3.623 5.504 -0.311 1.00 0.26 N ATOM 235 CA ARG A 18 4.392 4.291 -0.530 1.00 0.27 C ATOM 236 C ARG A 18 3.738 3.108 0.175 1.00 0.25 C ATOM 237 O ARG A 18 3.178 3.250 1.263 1.00 0.46 O ATOM 238 CB ARG A 18 5.832 4.476 -0.047 1.00 0.41 C ATOM 239 CG ARG A 18 6.614 5.492 -0.864 1.00 1.37 C ATOM 240 CD ARG A 18 7.952 5.815 -0.223 1.00 1.54 C ATOM 241 NE ARG A 18 8.798 4.635 -0.076 1.00 1.94 N ATOM 242 CZ ARG A 18 9.799 4.548 0.807 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.058 5.574 1.618 1.00 2.99 N ATOM 244 NH2 ARG A 18 10.536 3.448 0.879 1.00 3.54 N ATOM 0 H ARG A 18 3.901 6.034 0.515 1.00 0.26 H new ATOM 0 HA ARG A 18 4.412 4.084 -1.600 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.820 4.791 0.997 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.347 3.516 -0.085 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.776 5.104 -1.870 1.00 1.37 H new ATOM 0 HG3 ARG A 18 6.029 6.406 -0.966 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.472 6.558 -0.828 1.00 1.54 H new ATOM 0 HD3 ARG A 18 7.784 6.262 0.757 1.00 1.54 H new ATOM 0 HE ARG A 18 8.616 3.833 -0.679 1.00 1.94 H new ATOM 0 HH11 ARG A 18 9.494 6.422 1.564 1.00 2.99 H new ATOM 0 HH12 ARG A 18 10.821 5.511 2.293 1.00 2.99 H new ATOM 0 HH21 ARG A 18 10.341 2.662 0.259 1.00 3.54 H new ATOM 0 HH22 ARG A 18 11.298 3.388 1.554 1.00 3.54 H new ATOM 258 N CYS A 19 3.801 1.944 -0.456 1.00 0.27 N ATOM 259 CA CYS A 19 3.180 0.747 0.084 1.00 0.38 C ATOM 260 C CYS A 19 4.165 -0.409 0.087 1.00 0.30 C ATOM 261 O CYS A 19 4.721 -0.764 -0.950 1.00 0.38 O ATOM 262 CB CYS A 19 1.944 0.391 -0.742 1.00 0.57 C ATOM 263 SG CYS A 19 0.662 1.691 -0.724 1.00 0.70 S ATOM 0 H CYS A 19 4.279 1.805 -1.346 1.00 0.27 H new ATOM 0 HA CYS A 19 2.877 0.939 1.113 1.00 0.38 H new ATOM 0 HB2 CYS A 19 2.246 0.203 -1.772 1.00 0.57 H new ATOM 0 HB3 CYS A 19 1.516 -0.536 -0.361 1.00 0.57 H new ATOM 268 N LYS A 20 4.378 -0.988 1.257 1.00 0.29 N ATOM 269 CA LYS A 20 5.349 -2.056 1.408 1.00 0.35 C ATOM 270 C LYS A 20 4.676 -3.335 1.895 1.00 0.25 C ATOM 271 O LYS A 20 3.780 -3.286 2.743 1.00 0.32 O ATOM 272 CB LYS A 20 6.449 -1.623 2.390 1.00 0.57 C ATOM 273 CG LYS A 20 5.931 -1.287 3.783 1.00 1.23 C ATOM 274 CD LYS A 20 7.016 -0.649 4.635 1.00 1.33 C ATOM 275 CE LYS A 20 6.515 -0.309 6.033 1.00 1.62 C ATOM 276 NZ LYS A 20 6.232 -1.525 6.844 1.00 1.70 N ATOM 0 H LYS A 20 3.890 -0.735 2.116 1.00 0.29 H new ATOM 0 HA LYS A 20 5.798 -2.260 0.436 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.187 -2.421 2.470 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.964 -0.752 1.984 1.00 0.57 H new ATOM 0 HG2 LYS A 20 5.081 -0.609 3.704 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.571 -2.194 4.268 1.00 1.23 H new ATOM 0 HD2 LYS A 20 7.865 -1.328 4.709 1.00 1.33 H new ATOM 0 HD3 LYS A 20 7.374 0.258 4.147 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.259 0.301 6.545 1.00 1.62 H new ATOM 0 HE3 LYS A 20 5.609 0.292 5.955 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 5.976 -1.245 7.812 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 5.444 -2.052 6.416 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 7.078 -2.129 6.871 1.00 1.70 H new ATOM 290 N PRO A 21 5.060 -4.490 1.329 1.00 0.24 N ATOM 291 CA PRO A 21 4.620 -5.799 1.818 1.00 0.30 C ATOM 292 C PRO A 21 4.894 -5.977 3.302 1.00 0.39 C ATOM 293 O PRO A 21 5.968 -5.638 3.803 1.00 0.50 O ATOM 294 CB PRO A 21 5.455 -6.785 1.007 1.00 0.46 C ATOM 295 CG PRO A 21 5.719 -6.063 -0.263 1.00 0.47 C ATOM 296 CD PRO A 21 5.927 -4.624 0.141 1.00 0.35 C ATOM 0 HA PRO A 21 3.545 -5.935 1.702 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.381 -7.043 1.521 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.917 -7.717 0.833 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.599 -6.462 -0.768 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.882 -6.162 -0.954 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.971 -4.417 0.376 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.636 -3.935 -0.652 1.00 0.35 H new ATOM 304 N THR A 22 3.912 -6.508 3.996 1.00 0.47 N ATOM 305 CA THR A 22 4.014 -6.703 5.423 1.00 0.67 C ATOM 306 C THR A 22 3.581 -8.109 5.806 1.00 1.03 C ATOM 307 O THR A 22 2.570 -8.620 5.318 1.00 1.75 O ATOM 308 CB THR A 22 3.169 -5.661 6.187 1.00 0.97 C ATOM 309 OG1 THR A 22 3.139 -5.961 7.593 1.00 1.67 O ATOM 310 CG2 THR A 22 1.750 -5.596 5.643 1.00 0.83 C ATOM 0 H THR A 22 3.028 -6.814 3.590 1.00 0.47 H new ATOM 0 HA THR A 22 5.059 -6.570 5.703 1.00 0.67 H new ATOM 0 HB THR A 22 3.639 -4.688 6.042 1.00 0.97 H new ATOM 0 HG1 THR A 22 2.600 -5.288 8.060 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.180 -4.853 6.201 1.00 0.83 H new ATOM 0 HG22 THR A 22 1.777 -5.316 4.590 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.275 -6.572 5.747 1.00 0.83 H new ATOM 318 N PHE A 23 4.376 -8.736 6.650 1.00 1.36 N ATOM 319 CA PHE A 23 4.047 -10.040 7.193 1.00 1.80 C ATOM 320 C PHE A 23 4.062 -9.972 8.719 1.00 2.57 C ATOM 321 O PHE A 23 5.162 -10.027 9.302 1.00 3.05 O ATOM 322 CB PHE A 23 5.032 -11.099 6.686 1.00 2.15 C ATOM 323 CG PHE A 23 5.044 -11.248 5.192 1.00 2.77 C ATOM 324 CD1 PHE A 23 3.982 -11.847 4.544 1.00 3.48 C ATOM 325 CD2 PHE A 23 6.112 -10.785 4.434 1.00 3.25 C ATOM 326 CE1 PHE A 23 3.976 -11.986 3.171 1.00 4.57 C ATOM 327 CE2 PHE A 23 6.114 -10.924 3.057 1.00 4.37 C ATOM 328 CZ PHE A 23 5.042 -11.524 2.425 1.00 5.00 C ATOM 329 OXT PHE A 23 2.977 -9.831 9.326 1.00 3.31 O ATOM 0 H PHE A 23 5.265 -8.358 6.978 1.00 1.36 H new ATOM 0 HA PHE A 23 3.050 -10.327 6.860 1.00 1.80 H new ATOM 0 HB2 PHE A 23 6.035 -10.840 7.024 1.00 2.15 H new ATOM 0 HB3 PHE A 23 4.782 -12.060 7.136 1.00 2.15 H new ATOM 0 HD1 PHE A 23 3.144 -12.212 5.120 1.00 3.48 H new ATOM 0 HD2 PHE A 23 6.950 -10.312 4.924 1.00 3.25 H new ATOM 0 HE1 PHE A 23 3.137 -12.456 2.680 1.00 4.57 H new ATOM 0 HE2 PHE A 23 6.952 -10.564 2.478 1.00 4.37 H new ATOM 0 HZ PHE A 23 5.038 -11.631 1.350 1.00 5.00 H new TER 339 PHE A 23