USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 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 ASP N :NH3+ -138:sc= 0.0924 (180deg=-0.00204) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -154:sc= -0.0627 (180deg=-0.454) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.0819 X(o=-0.082,f=-0.39) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00799) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.802 -4.486 -10.043 1.00 14.30 N ATOM 2 CA ASP A 1 4.735 -3.448 -9.621 1.00 11.31 C ATOM 3 C ASP A 1 4.651 -3.221 -8.115 1.00 21.44 C ATOM 4 O ASP A 1 4.062 -4.022 -7.389 1.00 32.25 O ATOM 5 CB ASP A 1 4.447 -2.141 -10.362 1.00 61.22 C ATOM 6 CG ASP A 1 5.714 -1.415 -10.768 1.00 43.24 C ATOM 7 OD1 ASP A 1 6.073 -1.470 -11.964 1.00 12.44 O ATOM 8 OD2 ASP A 1 6.347 -0.791 -9.891 1.00 41.23 O ATOM 0 H1 ASP A 1 4.264 -5.106 -10.738 1.00 14.30 H new ATOM 0 H2 ASP A 1 3.511 -5.048 -9.218 1.00 14.30 H new ATOM 0 H3 ASP A 1 2.965 -4.045 -10.474 1.00 14.30 H new ATOM 0 HA ASP A 1 5.744 -3.781 -9.865 1.00 11.31 H new ATOM 0 HB2 ASP A 1 3.853 -2.354 -11.251 1.00 61.22 H new ATOM 0 HB3 ASP A 1 3.847 -1.491 -9.726 1.00 61.22 H new ATOM 13 N ARG A 2 5.245 -2.126 -7.652 1.00 22.42 N ATOM 14 CA ARG A 2 5.240 -1.796 -6.232 1.00 33.22 C ATOM 15 C ARG A 2 3.858 -1.326 -5.788 1.00 55.45 C ATOM 16 O ARG A 2 3.491 -1.461 -4.622 1.00 33.14 O ATOM 17 CB ARG A 2 6.279 -0.713 -5.934 1.00 74.42 C ATOM 18 CG ARG A 2 7.714 -1.184 -6.102 1.00 40.03 C ATOM 19 CD ARG A 2 8.702 -0.162 -5.562 1.00 21.32 C ATOM 20 NE ARG A 2 9.667 -0.765 -4.647 1.00 24.33 N ATOM 21 CZ ARG A 2 10.817 -0.191 -4.308 1.00 34.51 C ATOM 22 NH1 ARG A 2 11.142 0.994 -4.806 1.00 32.43 N ATOM 23 NH2 ARG A 2 11.643 -0.803 -3.469 1.00 30.00 N ATOM 0 H ARG A 2 5.736 -1.452 -8.240 1.00 22.42 H new ATOM 0 HA ARG A 2 5.495 -2.697 -5.675 1.00 33.22 H new ATOM 0 HB2 ARG A 2 6.105 0.137 -6.594 1.00 74.42 H new ATOM 0 HB3 ARG A 2 6.139 -0.358 -4.913 1.00 74.42 H new ATOM 0 HG2 ARG A 2 7.850 -2.133 -5.583 1.00 40.03 H new ATOM 0 HG3 ARG A 2 7.917 -1.366 -7.157 1.00 40.03 H new ATOM 0 HD2 ARG A 2 9.232 0.304 -6.393 1.00 21.32 H new ATOM 0 HD3 ARG A 2 8.159 0.630 -5.046 1.00 21.32 H new ATOM 0 HE ARG A 2 9.447 -1.677 -4.246 1.00 24.33 H new ATOM 0 HH11 ARG A 2 10.509 1.467 -5.451 1.00 32.43 H new ATOM 0 HH12 ARG A 2 12.025 1.432 -4.544 1.00 32.43 H new ATOM 0 HH21 ARG A 2 11.396 -1.714 -3.084 1.00 30.00 H new ATOM 0 HH22 ARG A 2 12.525 -0.362 -3.209 1.00 30.00 H new ATOM 37 N GLN A 3 3.097 -0.772 -6.728 1.00 30.43 N ATOM 38 CA GLN A 3 1.756 -0.281 -6.433 1.00 3.12 C ATOM 39 C GLN A 3 0.881 -1.394 -5.865 1.00 42.51 C ATOM 40 O GLN A 3 0.303 -1.253 -4.787 1.00 3.31 O ATOM 41 CB GLN A 3 1.113 0.297 -7.695 1.00 31.53 C ATOM 42 CG GLN A 3 1.970 1.341 -8.391 1.00 61.13 C ATOM 43 CD GLN A 3 1.202 2.122 -9.439 1.00 71.13 C ATOM 44 OE1 GLN A 3 0.415 3.012 -9.114 1.00 64.22 O ATOM 45 NE2 GLN A 3 1.426 1.793 -10.706 1.00 23.40 N ATOM 0 H GLN A 3 3.386 -0.652 -7.699 1.00 30.43 H new ATOM 0 HA GLN A 3 1.841 0.506 -5.684 1.00 3.12 H new ATOM 0 HB2 GLN A 3 0.907 -0.515 -8.392 1.00 31.53 H new ATOM 0 HB3 GLN A 3 0.154 0.743 -7.432 1.00 31.53 H new ATOM 0 HG2 GLN A 3 2.369 2.032 -7.648 1.00 61.13 H new ATOM 0 HG3 GLN A 3 2.823 0.851 -8.861 1.00 61.13 H new ATOM 0 HE21 GLN A 3 2.087 1.049 -10.931 1.00 23.40 H new ATOM 0 HE22 GLN A 3 0.937 2.284 -11.455 1.00 23.40 H new ATOM 54 N ILE A 4 0.788 -2.498 -6.598 1.00 20.14 N ATOM 55 CA ILE A 4 -0.016 -3.635 -6.166 1.00 51.32 C ATOM 56 C ILE A 4 0.593 -4.305 -4.940 1.00 22.34 C ATOM 57 O ILE A 4 -0.118 -4.871 -4.109 1.00 55.41 O ATOM 58 CB ILE A 4 -0.163 -4.679 -7.289 1.00 23.14 C ATOM 59 CG1 ILE A 4 1.191 -5.322 -7.597 1.00 1.20 C ATOM 60 CG2 ILE A 4 -0.747 -4.036 -8.538 1.00 4.25 C ATOM 61 CD1 ILE A 4 1.127 -6.376 -8.680 1.00 51.42 C ATOM 0 H ILE A 4 1.259 -2.630 -7.493 1.00 20.14 H new ATOM 0 HA ILE A 4 -1.002 -3.246 -5.911 1.00 51.32 H new ATOM 0 HB ILE A 4 -0.847 -5.459 -6.953 1.00 23.14 H new ATOM 0 HG12 ILE A 4 1.893 -4.545 -7.899 1.00 1.20 H new ATOM 0 HG13 ILE A 4 1.586 -5.772 -6.686 1.00 1.20 H new ATOM 0 HG21 ILE A 4 -0.845 -4.787 -9.322 1.00 4.25 H new ATOM 0 HG22 ILE A 4 -1.729 -3.621 -8.309 1.00 4.25 H new ATOM 0 HG23 ILE A 4 -0.087 -3.239 -8.879 1.00 4.25 H new ATOM 0 HD11 ILE A 4 2.122 -6.788 -8.846 1.00 51.42 H new ATOM 0 HD12 ILE A 4 0.450 -7.173 -8.372 1.00 51.42 H new ATOM 0 HD13 ILE A 4 0.762 -5.927 -9.604 1.00 51.42 H new ATOM 73 N LYS A 5 1.916 -4.237 -4.831 1.00 33.13 N ATOM 74 CA LYS A 5 2.623 -4.834 -3.704 1.00 71.42 C ATOM 75 C LYS A 5 2.079 -4.309 -2.380 1.00 13.23 C ATOM 76 O LYS A 5 1.438 -5.043 -1.627 1.00 10.35 O ATOM 77 CB LYS A 5 4.122 -4.542 -3.804 1.00 31.33 C ATOM 78 CG LYS A 5 4.910 -5.638 -4.500 1.00 22.22 C ATOM 79 CD LYS A 5 6.309 -5.172 -4.865 1.00 65.24 C ATOM 80 CE LYS A 5 7.345 -6.255 -4.600 1.00 55.31 C ATOM 81 NZ LYS A 5 7.453 -6.574 -3.150 1.00 24.42 N ATOM 0 H LYS A 5 2.520 -3.774 -5.510 1.00 33.13 H new ATOM 0 HA LYS A 5 2.466 -5.912 -3.738 1.00 71.42 H new ATOM 0 HB2 LYS A 5 4.266 -3.605 -4.342 1.00 31.33 H new ATOM 0 HB3 LYS A 5 4.523 -4.399 -2.801 1.00 31.33 H new ATOM 0 HG2 LYS A 5 4.974 -6.510 -3.850 1.00 22.22 H new ATOM 0 HG3 LYS A 5 4.383 -5.950 -5.401 1.00 22.22 H new ATOM 0 HD2 LYS A 5 6.337 -4.890 -5.918 1.00 65.24 H new ATOM 0 HD3 LYS A 5 6.558 -4.280 -4.290 1.00 65.24 H new ATOM 0 HE2 LYS A 5 7.078 -7.156 -5.152 1.00 55.31 H new ATOM 0 HE3 LYS A 5 8.316 -5.929 -4.974 1.00 55.31 H new ATOM 0 HZ1 LYS A 5 8.402 -6.947 -2.946 1.00 24.42 H new ATOM 0 HZ2 LYS A 5 7.293 -5.711 -2.592 1.00 24.42 H new ATOM 0 HZ3 LYS A 5 6.739 -7.287 -2.897 1.00 24.42 H new ATOM 95 N ILE A 6 2.337 -3.035 -2.103 1.00 33.10 N ATOM 96 CA ILE A 6 1.870 -2.412 -0.871 1.00 0.03 C ATOM 97 C ILE A 6 0.358 -2.549 -0.724 1.00 4.32 C ATOM 98 O ILE A 6 -0.161 -2.644 0.388 1.00 30.22 O ATOM 99 CB ILE A 6 2.247 -0.920 -0.817 1.00 12.42 C ATOM 100 CG1 ILE A 6 1.517 -0.147 -1.918 1.00 4.14 C ATOM 101 CG2 ILE A 6 3.753 -0.748 -0.951 1.00 34.44 C ATOM 102 CD1 ILE A 6 0.206 0.457 -1.465 1.00 23.20 C ATOM 0 H ILE A 6 2.867 -2.415 -2.715 1.00 33.10 H new ATOM 0 HA ILE A 6 2.361 -2.932 -0.049 1.00 0.03 H new ATOM 0 HB ILE A 6 1.940 -0.518 0.148 1.00 12.42 H new ATOM 0 HG12 ILE A 6 2.167 0.648 -2.284 1.00 4.14 H new ATOM 0 HG13 ILE A 6 1.328 -0.817 -2.757 1.00 4.14 H new ATOM 0 HG21 ILE A 6 4.003 0.312 -0.911 1.00 34.44 H new ATOM 0 HG22 ILE A 6 4.253 -1.270 -0.135 1.00 34.44 H new ATOM 0 HG23 ILE A 6 4.083 -1.163 -1.903 1.00 34.44 H new ATOM 0 HD11 ILE A 6 -0.256 0.990 -2.296 1.00 23.20 H new ATOM 0 HD12 ILE A 6 -0.462 -0.335 -1.126 1.00 23.20 H new ATOM 0 HD13 ILE A 6 0.390 1.152 -0.646 1.00 23.20 H new ATOM 114 N TRP A 7 -0.341 -2.559 -1.852 1.00 73.14 N ATOM 115 CA TRP A 7 -1.794 -2.686 -1.849 1.00 73.35 C ATOM 116 C TRP A 7 -2.222 -4.032 -1.275 1.00 62.30 C ATOM 117 O TRP A 7 -3.045 -4.095 -0.362 1.00 30.23 O ATOM 118 CB TRP A 7 -2.344 -2.525 -3.268 1.00 22.51 C ATOM 119 CG TRP A 7 -3.825 -2.304 -3.309 1.00 54.43 C ATOM 120 CD1 TRP A 7 -4.471 -1.119 -3.520 1.00 11.34 C ATOM 121 CD2 TRP A 7 -4.845 -3.293 -3.134 1.00 73.02 C ATOM 122 NE1 TRP A 7 -5.831 -1.312 -3.486 1.00 11.14 N ATOM 123 CE2 TRP A 7 -6.086 -2.637 -3.252 1.00 35.24 C ATOM 124 CE3 TRP A 7 -4.831 -4.669 -2.892 1.00 31.13 C ATOM 125 CZ2 TRP A 7 -7.299 -3.312 -3.133 1.00 44.12 C ATOM 126 CZ3 TRP A 7 -6.035 -5.337 -2.774 1.00 70.22 C ATOM 127 CH2 TRP A 7 -7.255 -4.659 -2.896 1.00 10.13 C ATOM 0 H TRP A 7 0.074 -2.481 -2.781 1.00 73.14 H new ATOM 0 HA TRP A 7 -2.201 -1.897 -1.217 1.00 73.35 H new ATOM 0 HB2 TRP A 7 -1.845 -1.684 -3.750 1.00 22.51 H new ATOM 0 HB3 TRP A 7 -2.101 -3.415 -3.848 1.00 22.51 H new ATOM 0 HD1 TRP A 7 -3.984 -0.170 -3.689 1.00 11.34 H new ATOM 0 HE1 TRP A 7 -6.536 -0.586 -3.614 1.00 11.14 H new ATOM 0 HE3 TRP A 7 -3.896 -5.201 -2.799 1.00 31.13 H new ATOM 0 HZ2 TRP A 7 -8.240 -2.791 -3.225 1.00 44.12 H new ATOM 0 HZ3 TRP A 7 -6.036 -6.400 -2.584 1.00 70.22 H new ATOM 0 HH2 TRP A 7 -8.179 -5.210 -2.801 1.00 10.13 H new ATOM 138 N PHE A 8 -1.658 -5.107 -1.815 1.00 64.43 N ATOM 139 CA PHE A 8 -1.982 -6.453 -1.356 1.00 65.11 C ATOM 140 C PHE A 8 -1.313 -6.746 -0.016 1.00 60.22 C ATOM 141 O PHE A 8 -1.722 -7.654 0.707 1.00 65.52 O ATOM 142 CB PHE A 8 -1.544 -7.488 -2.394 1.00 70.35 C ATOM 143 CG PHE A 8 -2.689 -8.238 -3.013 1.00 32.13 C ATOM 144 CD1 PHE A 8 -3.478 -7.645 -3.985 1.00 72.43 C ATOM 145 CD2 PHE A 8 -2.977 -9.536 -2.621 1.00 10.42 C ATOM 146 CE1 PHE A 8 -4.533 -8.333 -4.557 1.00 5.24 C ATOM 147 CE2 PHE A 8 -4.030 -10.228 -3.189 1.00 3.02 C ATOM 148 CZ PHE A 8 -4.809 -9.625 -4.157 1.00 32.51 C ATOM 0 H PHE A 8 -0.974 -5.073 -2.571 1.00 64.43 H new ATOM 0 HA PHE A 8 -3.062 -6.515 -1.225 1.00 65.11 H new ATOM 0 HB2 PHE A 8 -0.981 -6.986 -3.181 1.00 70.35 H new ATOM 0 HB3 PHE A 8 -0.867 -8.200 -1.922 1.00 70.35 H new ATOM 0 HD1 PHE A 8 -3.267 -6.634 -4.300 1.00 72.43 H new ATOM 0 HD2 PHE A 8 -2.372 -10.012 -1.863 1.00 10.42 H new ATOM 0 HE1 PHE A 8 -5.140 -7.860 -5.315 1.00 5.24 H new ATOM 0 HE2 PHE A 8 -4.243 -11.239 -2.876 1.00 3.02 H new ATOM 0 HZ PHE A 8 -5.633 -10.164 -4.601 1.00 32.51 H new ATOM 158 N GLN A 9 -0.283 -5.971 0.307 1.00 40.34 N ATOM 159 CA GLN A 9 0.443 -6.148 1.559 1.00 42.14 C ATOM 160 C GLN A 9 -0.417 -5.738 2.749 1.00 3.44 C ATOM 161 O GLN A 9 -0.218 -6.216 3.865 1.00 4.01 O ATOM 162 CB GLN A 9 1.736 -5.331 1.543 1.00 43.14 C ATOM 163 CG GLN A 9 2.281 -5.027 2.929 1.00 63.42 C ATOM 164 CD GLN A 9 3.789 -4.871 2.942 1.00 62.03 C ATOM 165 OE1 GLN A 9 4.500 -5.647 3.581 1.00 11.25 O ATOM 166 NE2 GLN A 9 4.286 -3.864 2.233 1.00 3.01 N ATOM 0 H GLN A 9 0.068 -5.215 -0.281 1.00 40.34 H new ATOM 0 HA GLN A 9 0.691 -7.205 1.660 1.00 42.14 H new ATOM 0 HB2 GLN A 9 2.492 -5.874 0.976 1.00 43.14 H new ATOM 0 HB3 GLN A 9 1.556 -4.393 1.018 1.00 43.14 H new ATOM 0 HG2 GLN A 9 1.822 -4.112 3.303 1.00 63.42 H new ATOM 0 HG3 GLN A 9 1.997 -5.828 3.611 1.00 63.42 H new ATOM 0 HE21 GLN A 9 3.660 -3.245 1.718 1.00 3.01 H new ATOM 0 HE22 GLN A 9 5.294 -3.710 2.203 1.00 3.01 H new ATOM 175 N ASN A 10 -1.373 -4.848 2.504 1.00 52.02 N ATOM 176 CA ASN A 10 -2.263 -4.372 3.557 1.00 73.43 C ATOM 177 C ASN A 10 -3.045 -5.529 4.172 1.00 71.12 C ATOM 178 O ASN A 10 -3.650 -5.387 5.234 1.00 33.04 O ATOM 179 CB ASN A 10 -3.232 -3.326 3.001 1.00 65.23 C ATOM 180 CG ASN A 10 -3.073 -1.976 3.673 1.00 22.32 C ATOM 181 OD1 ASN A 10 -1.958 -1.542 3.963 1.00 41.11 O ATOM 182 ND2 ASN A 10 -4.191 -1.306 3.925 1.00 11.12 N ATOM 0 H ASN A 10 -1.551 -4.442 1.586 1.00 52.02 H new ATOM 0 HA ASN A 10 -1.652 -3.914 4.335 1.00 73.43 H new ATOM 0 HB2 ASN A 10 -3.068 -3.217 1.929 1.00 65.23 H new ATOM 0 HB3 ASN A 10 -4.256 -3.676 3.133 1.00 65.23 H new ATOM 0 HD21 ASN A 10 -4.147 -0.392 4.377 1.00 11.12 H new ATOM 0 HD22 ASN A 10 -5.094 -1.705 3.667 1.00 11.12 H new ATOM 189 N ARG A 11 -3.027 -6.674 3.497 1.00 41.34 N ATOM 190 CA ARG A 11 -3.734 -7.855 3.976 1.00 13.11 C ATOM 191 C ARG A 11 -2.767 -9.013 4.204 1.00 1.32 C ATOM 192 O ARG A 11 -3.147 -10.180 4.109 1.00 44.25 O ATOM 193 CB ARG A 11 -4.815 -8.269 2.976 1.00 14.02 C ATOM 194 CG ARG A 11 -4.265 -8.692 1.624 1.00 3.11 C ATOM 195 CD ARG A 11 -5.180 -9.695 0.939 1.00 43.42 C ATOM 196 NE ARG A 11 -4.844 -11.072 1.290 1.00 3.43 N ATOM 197 CZ ARG A 11 -5.315 -12.131 0.643 1.00 35.41 C ATOM 198 NH1 ARG A 11 -6.139 -11.973 -0.384 1.00 2.31 N ATOM 199 NH2 ARG A 11 -4.963 -13.353 1.023 1.00 73.13 N ATOM 0 H ARG A 11 -2.530 -6.808 2.616 1.00 41.34 H new ATOM 0 HA ARG A 11 -4.205 -7.605 4.927 1.00 13.11 H new ATOM 0 HB2 ARG A 11 -5.392 -9.092 3.398 1.00 14.02 H new ATOM 0 HB3 ARG A 11 -5.504 -7.437 2.834 1.00 14.02 H new ATOM 0 HG2 ARG A 11 -4.145 -7.815 0.988 1.00 3.11 H new ATOM 0 HG3 ARG A 11 -3.275 -9.130 1.754 1.00 3.11 H new ATOM 0 HD2 ARG A 11 -6.214 -9.492 1.218 1.00 43.42 H new ATOM 0 HD3 ARG A 11 -5.111 -9.569 -0.142 1.00 43.42 H new ATOM 0 HE ARG A 11 -4.213 -11.229 2.076 1.00 3.43 H new ATOM 0 HH11 ARG A 11 -6.413 -11.036 -0.679 1.00 2.31 H new ATOM 0 HH12 ARG A 11 -6.499 -12.789 -0.879 1.00 2.31 H new ATOM 0 HH21 ARG A 11 -4.330 -13.479 1.813 1.00 73.13 H new ATOM 0 HH22 ARG A 11 -5.325 -14.166 0.525 1.00 73.13 H new ATOM 213 N ARG A 12 -1.516 -8.681 4.505 1.00 3.04 N ATOM 214 CA ARG A 12 -0.494 -9.693 4.745 1.00 3.32 C ATOM 215 C ARG A 12 -0.077 -9.707 6.213 1.00 62.11 C ATOM 216 O ARG A 12 -0.456 -10.602 6.967 1.00 31.51 O ATOM 217 CB ARG A 12 0.727 -9.435 3.860 1.00 50.12 C ATOM 218 CG ARG A 12 0.862 -10.418 2.708 1.00 4.41 C ATOM 219 CD ARG A 12 1.287 -9.718 1.426 1.00 32.32 C ATOM 220 NE ARG A 12 1.820 -10.656 0.442 1.00 62.21 N ATOM 221 CZ ARG A 12 1.979 -10.361 -0.844 1.00 32.35 C ATOM 222 NH1 ARG A 12 1.647 -9.161 -1.298 1.00 1.45 N ATOM 223 NH2 ARG A 12 2.471 -11.268 -1.678 1.00 33.42 N ATOM 0 H ARG A 12 -1.186 -7.720 4.588 1.00 3.04 H new ATOM 0 HA ARG A 12 -0.916 -10.666 4.495 1.00 3.32 H new ATOM 0 HB2 ARG A 12 0.667 -8.423 3.458 1.00 50.12 H new ATOM 0 HB3 ARG A 12 1.627 -9.482 4.474 1.00 50.12 H new ATOM 0 HG2 ARG A 12 1.594 -11.184 2.965 1.00 4.41 H new ATOM 0 HG3 ARG A 12 -0.089 -10.926 2.548 1.00 4.41 H new ATOM 0 HD2 ARG A 12 0.433 -9.192 1.000 1.00 32.32 H new ATOM 0 HD3 ARG A 12 2.042 -8.966 1.656 1.00 32.32 H new ATOM 0 HE ARG A 12 2.085 -11.589 0.759 1.00 62.21 H new ATOM 0 HH11 ARG A 12 1.268 -8.461 -0.660 1.00 1.45 H new ATOM 0 HH12 ARG A 12 1.770 -8.937 -2.286 1.00 1.45 H new ATOM 0 HH21 ARG A 12 2.728 -12.193 -1.332 1.00 33.42 H new ATOM 0 HH22 ARG A 12 2.593 -11.041 -2.665 1.00 33.42 H new ATOM 237 N MET A 13 0.706 -8.709 6.610 1.00 22.52 N ATOM 238 CA MET A 13 1.174 -8.608 7.988 1.00 51.43 C ATOM 239 C MET A 13 -0.001 -8.590 8.961 1.00 43.23 C ATOM 240 O MET A 13 0.140 -8.959 10.127 1.00 71.12 O ATOM 241 CB MET A 13 2.021 -7.347 8.169 1.00 11.53 C ATOM 242 CG MET A 13 1.429 -6.115 7.503 1.00 73.54 C ATOM 243 SD MET A 13 2.185 -4.583 8.077 1.00 11.22 S ATOM 244 CE MET A 13 3.067 -4.068 6.606 1.00 63.31 C ATOM 0 H MET A 13 1.029 -7.960 5.998 1.00 22.52 H new ATOM 0 HA MET A 13 1.787 -9.483 8.203 1.00 51.43 H new ATOM 0 HB2 MET A 13 2.142 -7.151 9.234 1.00 11.53 H new ATOM 0 HB3 MET A 13 3.016 -7.527 7.763 1.00 11.53 H new ATOM 0 HG2 MET A 13 1.555 -6.195 6.423 1.00 73.54 H new ATOM 0 HG3 MET A 13 0.357 -6.082 7.698 1.00 73.54 H new ATOM 0 HE1 MET A 13 3.588 -3.131 6.803 1.00 63.31 H new ATOM 0 HE2 MET A 13 3.791 -4.834 6.329 1.00 63.31 H new ATOM 0 HE3 MET A 13 2.360 -3.925 5.789 1.00 63.31 H new ATOM 254 N LYS A 14 -1.159 -8.158 8.475 1.00 54.24 N ATOM 255 CA LYS A 14 -2.359 -8.092 9.300 1.00 34.43 C ATOM 256 C LYS A 14 -2.947 -9.483 9.517 1.00 71.20 C ATOM 257 O LYS A 14 -4.023 -9.629 10.098 1.00 43.23 O ATOM 258 CB LYS A 14 -3.403 -7.182 8.649 1.00 63.14 C ATOM 259 CG LYS A 14 -3.966 -6.131 9.590 1.00 64.13 C ATOM 260 CD LYS A 14 -3.048 -4.924 9.690 1.00 13.12 C ATOM 261 CE LYS A 14 -3.708 -3.785 10.452 1.00 1.41 C ATOM 262 NZ LYS A 14 -3.791 -2.544 9.632 1.00 30.14 N ATOM 0 H LYS A 14 -1.292 -7.848 7.512 1.00 54.24 H new ATOM 0 HA LYS A 14 -2.080 -7.678 10.269 1.00 34.43 H new ATOM 0 HB2 LYS A 14 -2.954 -6.685 7.790 1.00 63.14 H new ATOM 0 HB3 LYS A 14 -4.221 -7.795 8.271 1.00 63.14 H new ATOM 0 HG2 LYS A 14 -4.948 -5.815 9.238 1.00 64.13 H new ATOM 0 HG3 LYS A 14 -4.107 -6.565 10.580 1.00 64.13 H new ATOM 0 HD2 LYS A 14 -2.122 -5.210 10.190 1.00 13.12 H new ATOM 0 HD3 LYS A 14 -2.779 -4.586 8.689 1.00 13.12 H new ATOM 0 HE2 LYS A 14 -4.710 -4.086 10.758 1.00 1.41 H new ATOM 0 HE3 LYS A 14 -3.144 -3.582 11.362 1.00 1.41 H new ATOM 0 HZ1 LYS A 14 -4.247 -1.791 10.186 1.00 30.14 H new ATOM 0 HZ2 LYS A 14 -2.833 -2.243 9.361 1.00 30.14 H new ATOM 0 HZ3 LYS A 14 -4.351 -2.731 8.776 1.00 30.14 H new ATOM 276 N TRP A 15 -2.234 -10.501 9.048 1.00 15.02 N ATOM 277 CA TRP A 15 -2.686 -11.880 9.193 1.00 62.55 C ATOM 278 C TRP A 15 -3.034 -12.190 10.644 1.00 22.22 C ATOM 279 O TRP A 15 -3.922 -12.997 10.922 1.00 5.10 O ATOM 280 CB TRP A 15 -1.608 -12.846 8.696 1.00 11.23 C ATOM 281 CG TRP A 15 -1.988 -13.563 7.436 1.00 45.31 C ATOM 282 CD1 TRP A 15 -1.451 -13.377 6.194 1.00 3.20 C ATOM 283 CD2 TRP A 15 -2.987 -14.578 7.295 1.00 12.12 C ATOM 284 NE1 TRP A 15 -2.057 -14.215 5.290 1.00 64.33 N ATOM 285 CE2 TRP A 15 -3.002 -14.963 5.940 1.00 10.03 C ATOM 286 CE3 TRP A 15 -3.870 -15.200 8.182 1.00 63.50 C ATOM 287 CZ2 TRP A 15 -3.866 -15.941 5.454 1.00 3.22 C ATOM 288 CZ3 TRP A 15 -4.726 -16.171 7.698 1.00 55.42 C ATOM 289 CH2 TRP A 15 -4.719 -16.534 6.345 1.00 51.25 C ATOM 0 H TRP A 15 -1.342 -10.398 8.565 1.00 15.02 H new ATOM 0 HA TRP A 15 -3.585 -12.007 8.589 1.00 62.55 H new ATOM 0 HB2 TRP A 15 -0.685 -12.292 8.526 1.00 11.23 H new ATOM 0 HB3 TRP A 15 -1.401 -13.580 9.475 1.00 11.23 H new ATOM 0 HD1 TRP A 15 -0.666 -12.674 5.958 1.00 3.20 H new ATOM 0 HE1 TRP A 15 -1.838 -14.271 4.295 1.00 64.33 H new ATOM 0 HE3 TRP A 15 -3.883 -14.927 9.227 1.00 63.50 H new ATOM 0 HZ2 TRP A 15 -3.863 -16.222 4.411 1.00 3.22 H new ATOM 0 HZ3 TRP A 15 -5.412 -16.658 8.375 1.00 55.42 H new ATOM 0 HH2 TRP A 15 -5.400 -17.297 5.998 1.00 51.25 H new ATOM 300 N LYS A 16 -2.330 -11.545 11.568 1.00 43.43 N ATOM 301 CA LYS A 16 -2.565 -11.750 12.992 1.00 40.30 C ATOM 302 C LYS A 16 -4.024 -11.481 13.347 1.00 60.13 C ATOM 303 O LYS A 16 -4.581 -12.111 14.246 1.00 12.42 O ATOM 304 CB LYS A 16 -1.653 -10.839 13.817 1.00 65.11 C ATOM 305 CG LYS A 16 -1.920 -9.359 13.607 1.00 13.24 C ATOM 306 CD LYS A 16 -0.633 -8.587 13.371 1.00 61.21 C ATOM 307 CE LYS A 16 -0.574 -7.327 14.220 1.00 15.30 C ATOM 308 NZ LYS A 16 0.785 -6.719 14.218 1.00 40.10 N ATOM 0 H LYS A 16 -1.591 -10.875 11.355 1.00 43.43 H new ATOM 0 HA LYS A 16 -2.338 -12.790 13.226 1.00 40.30 H new ATOM 0 HB2 LYS A 16 -1.777 -11.076 14.874 1.00 65.11 H new ATOM 0 HB3 LYS A 16 -0.615 -11.052 13.563 1.00 65.11 H new ATOM 0 HG2 LYS A 16 -2.586 -9.226 12.755 1.00 13.24 H new ATOM 0 HG3 LYS A 16 -2.433 -8.954 14.479 1.00 13.24 H new ATOM 0 HD2 LYS A 16 0.221 -9.223 13.602 1.00 61.21 H new ATOM 0 HD3 LYS A 16 -0.556 -8.320 12.317 1.00 61.21 H new ATOM 0 HE2 LYS A 16 -1.296 -6.602 13.845 1.00 15.30 H new ATOM 0 HE3 LYS A 16 -0.864 -7.565 15.243 1.00 15.30 H new ATOM 0 HZ1 LYS A 16 0.783 -5.863 14.808 1.00 40.10 H new ATOM 0 HZ2 LYS A 16 1.471 -7.401 14.600 1.00 40.10 H new ATOM 0 HZ3 LYS A 16 1.052 -6.468 13.245 1.00 40.10 H new ATOM 322 N LYS A 17 -4.638 -10.543 12.633 1.00 35.45 N ATOM 323 CA LYS A 17 -6.034 -10.193 12.870 1.00 2.14 C ATOM 324 C LYS A 17 -6.957 -10.981 11.946 1.00 11.44 C ATOM 325 O LYS A 17 -7.059 -12.203 12.050 1.00 70.31 O ATOM 326 CB LYS A 17 -6.246 -8.692 12.662 1.00 13.33 C ATOM 327 CG LYS A 17 -7.698 -8.309 12.435 1.00 15.32 C ATOM 328 CD LYS A 17 -8.580 -8.753 13.591 1.00 44.32 C ATOM 329 CE LYS A 17 -9.719 -7.774 13.831 1.00 72.33 C ATOM 330 NZ LYS A 17 -9.254 -6.539 14.521 1.00 60.43 N ATOM 0 H LYS A 17 -4.191 -10.012 11.886 1.00 35.45 H new ATOM 0 HA LYS A 17 -6.277 -10.449 13.901 1.00 2.14 H new ATOM 0 HB2 LYS A 17 -5.870 -8.156 13.533 1.00 13.33 H new ATOM 0 HB3 LYS A 17 -5.655 -8.365 11.807 1.00 13.33 H new ATOM 0 HG2 LYS A 17 -7.775 -7.229 12.312 1.00 15.32 H new ATOM 0 HG3 LYS A 17 -8.054 -8.762 11.510 1.00 15.32 H new ATOM 0 HD2 LYS A 17 -8.987 -9.742 13.380 1.00 44.32 H new ATOM 0 HD3 LYS A 17 -7.979 -8.842 14.496 1.00 44.32 H new ATOM 0 HE2 LYS A 17 -10.175 -7.507 12.878 1.00 72.33 H new ATOM 0 HE3 LYS A 17 -10.491 -8.256 14.430 1.00 72.33 H new ATOM 0 HZ1 LYS A 17 -10.073 -5.944 14.757 1.00 60.43 H new ATOM 0 HZ2 LYS A 17 -8.751 -6.797 15.394 1.00 60.43 H new ATOM 0 HZ3 LYS A 17 -8.612 -6.012 13.895 1.00 60.43 H new TER 344 LYS A 17