USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=1 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 Set 1.1: A 1 ASP N :NH3+ 147:sc= -0.488 (180deg=0.215) USER MOD Set 1.2: A 9 GLN : amide:sc= -0.391 K(o=-0.88,f=-11!) USER MOD Single : A 3 GLN : amide:sc= -0.168 K(o=-0.17,f=-1.7!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0327 K(o=-0.033,f=-0.55) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.953 -1.257 -1.480 1.00 42.43 N ATOM 2 CA ASP A 1 4.189 -0.866 -2.659 1.00 55.00 C ATOM 3 C ASP A 1 5.104 -0.685 -3.866 1.00 4.05 C ATOM 4 O ASP A 1 5.997 0.163 -3.858 1.00 23.42 O ATOM 5 CB ASP A 1 3.419 0.428 -2.388 1.00 62.15 C ATOM 6 CG ASP A 1 4.096 1.297 -1.346 1.00 72.35 C ATOM 7 OD1 ASP A 1 5.327 1.485 -1.439 1.00 62.21 O ATOM 8 OD2 ASP A 1 3.394 1.789 -0.439 1.00 10.31 O ATOM 0 H1 ASP A 1 4.508 -0.856 -0.630 1.00 42.43 H new ATOM 0 H2 ASP A 1 4.970 -2.294 -1.406 1.00 42.43 H new ATOM 0 H3 ASP A 1 5.926 -0.900 -1.563 1.00 42.43 H new ATOM 0 HA ASP A 1 3.479 -1.663 -2.881 1.00 55.00 H new ATOM 0 HB2 ASP A 1 3.320 0.990 -3.317 1.00 62.15 H new ATOM 0 HB3 ASP A 1 2.411 0.184 -2.054 1.00 62.15 H new ATOM 13 N ARG A 2 4.877 -1.488 -4.900 1.00 43.41 N ATOM 14 CA ARG A 2 5.683 -1.418 -6.113 1.00 5.51 C ATOM 15 C ARG A 2 4.813 -1.108 -7.327 1.00 71.33 C ATOM 16 O ARG A 2 4.772 0.027 -7.800 1.00 3.20 O ATOM 17 CB ARG A 2 6.432 -2.734 -6.330 1.00 74.12 C ATOM 18 CG ARG A 2 7.632 -2.911 -5.415 1.00 12.04 C ATOM 19 CD ARG A 2 8.111 -4.354 -5.397 1.00 31.13 C ATOM 20 NE ARG A 2 9.394 -4.513 -6.075 1.00 62.25 N ATOM 21 CZ ARG A 2 10.200 -5.553 -5.890 1.00 74.23 C ATOM 22 NH1 ARG A 2 9.856 -6.521 -5.052 1.00 33.20 N ATOM 23 NH2 ARG A 2 11.351 -5.627 -6.545 1.00 5.32 N ATOM 0 H ARG A 2 4.142 -2.195 -4.922 1.00 43.41 H new ATOM 0 HA ARG A 2 6.407 -0.612 -5.992 1.00 5.51 H new ATOM 0 HB2 ARG A 2 5.743 -3.564 -6.175 1.00 74.12 H new ATOM 0 HB3 ARG A 2 6.766 -2.785 -7.366 1.00 74.12 H new ATOM 0 HG2 ARG A 2 8.442 -2.262 -5.746 1.00 12.04 H new ATOM 0 HG3 ARG A 2 7.369 -2.601 -4.404 1.00 12.04 H new ATOM 0 HD2 ARG A 2 8.202 -4.693 -4.365 1.00 31.13 H new ATOM 0 HD3 ARG A 2 7.366 -4.989 -5.877 1.00 31.13 H new ATOM 0 HE ARG A 2 9.688 -3.786 -6.727 1.00 62.25 H new ATOM 0 HH11 ARG A 2 8.971 -6.468 -4.548 1.00 33.20 H new ATOM 0 HH12 ARG A 2 10.476 -7.318 -4.912 1.00 33.20 H new ATOM 0 HH21 ARG A 2 11.618 -4.885 -7.192 1.00 5.32 H new ATOM 0 HH22 ARG A 2 11.969 -6.426 -6.402 1.00 5.32 H new ATOM 37 N GLN A 3 4.119 -2.126 -7.826 1.00 63.34 N ATOM 38 CA GLN A 3 3.251 -1.963 -8.986 1.00 50.33 C ATOM 39 C GLN A 3 1.812 -2.336 -8.646 1.00 11.32 C ATOM 40 O GLN A 3 0.936 -1.473 -8.580 1.00 10.31 O ATOM 41 CB GLN A 3 3.751 -2.821 -10.149 1.00 42.04 C ATOM 42 CG GLN A 3 5.181 -2.512 -10.562 1.00 63.23 C ATOM 43 CD GLN A 3 5.258 -1.508 -11.695 1.00 52.22 C ATOM 44 OE1 GLN A 3 4.337 -1.397 -12.505 1.00 51.21 O ATOM 45 NE2 GLN A 3 6.359 -0.769 -11.758 1.00 43.12 N ATOM 0 H GLN A 3 4.141 -3.072 -7.445 1.00 63.34 H new ATOM 0 HA GLN A 3 3.275 -0.914 -9.281 1.00 50.33 H new ATOM 0 HB2 GLN A 3 3.681 -3.872 -9.870 1.00 42.04 H new ATOM 0 HB3 GLN A 3 3.094 -2.674 -11.006 1.00 42.04 H new ATOM 0 HG2 GLN A 3 5.728 -2.126 -9.702 1.00 63.23 H new ATOM 0 HG3 GLN A 3 5.675 -3.435 -10.866 1.00 63.23 H new ATOM 0 HE21 GLN A 3 7.098 -0.894 -11.066 1.00 43.12 H new ATOM 0 HE22 GLN A 3 6.466 -0.076 -12.499 1.00 43.12 H new ATOM 54 N ILE A 4 1.575 -3.625 -8.431 1.00 22.40 N ATOM 55 CA ILE A 4 0.242 -4.112 -8.097 1.00 4.43 C ATOM 56 C ILE A 4 0.198 -4.660 -6.674 1.00 51.24 C ATOM 57 O ILE A 4 -0.871 -4.771 -6.073 1.00 5.33 O ATOM 58 CB ILE A 4 -0.217 -5.211 -9.073 1.00 12.51 C ATOM 59 CG1 ILE A 4 0.766 -6.383 -9.055 1.00 51.21 C ATOM 60 CG2 ILE A 4 -0.352 -4.647 -10.480 1.00 12.35 C ATOM 61 CD1 ILE A 4 1.899 -6.236 -10.046 1.00 61.24 C ATOM 0 H ILE A 4 2.289 -4.352 -8.482 1.00 22.40 H new ATOM 0 HA ILE A 4 -0.434 -3.261 -8.177 1.00 4.43 H new ATOM 0 HB ILE A 4 -1.193 -5.576 -8.753 1.00 12.51 H new ATOM 0 HG12 ILE A 4 1.182 -6.483 -8.052 1.00 51.21 H new ATOM 0 HG13 ILE A 4 0.224 -7.304 -9.269 1.00 51.21 H new ATOM 0 HG21 ILE A 4 -0.677 -5.436 -11.158 1.00 12.35 H new ATOM 0 HG22 ILE A 4 -1.087 -3.842 -10.480 1.00 12.35 H new ATOM 0 HG23 ILE A 4 0.611 -4.259 -10.810 1.00 12.35 H new ATOM 0 HD11 ILE A 4 2.557 -7.103 -9.978 1.00 61.24 H new ATOM 0 HD12 ILE A 4 1.493 -6.167 -11.055 1.00 61.24 H new ATOM 0 HD13 ILE A 4 2.465 -5.332 -9.820 1.00 61.24 H new ATOM 73 N LYS A 5 1.366 -5.000 -6.141 1.00 21.24 N ATOM 74 CA LYS A 5 1.463 -5.534 -4.787 1.00 60.13 C ATOM 75 C LYS A 5 0.885 -4.553 -3.773 1.00 1.24 C ATOM 76 O LYS A 5 0.537 -4.935 -2.655 1.00 11.31 O ATOM 77 CB LYS A 5 2.922 -5.842 -4.442 1.00 13.35 C ATOM 78 CG LYS A 5 3.783 -4.601 -4.281 1.00 65.24 C ATOM 79 CD LYS A 5 5.239 -4.961 -4.033 1.00 34.30 C ATOM 80 CE LYS A 5 5.402 -5.774 -2.758 1.00 33.32 C ATOM 81 NZ LYS A 5 6.818 -5.808 -2.299 1.00 11.44 N ATOM 0 H LYS A 5 2.259 -4.915 -6.626 1.00 21.24 H new ATOM 0 HA LYS A 5 0.884 -6.456 -4.744 1.00 60.13 H new ATOM 0 HB2 LYS A 5 2.954 -6.419 -3.518 1.00 13.35 H new ATOM 0 HB3 LYS A 5 3.347 -6.470 -5.225 1.00 13.35 H new ATOM 0 HG2 LYS A 5 3.707 -3.985 -5.177 1.00 65.24 H new ATOM 0 HG3 LYS A 5 3.409 -4.002 -3.451 1.00 65.24 H new ATOM 0 HD2 LYS A 5 5.624 -5.529 -4.880 1.00 34.30 H new ATOM 0 HD3 LYS A 5 5.834 -4.050 -3.964 1.00 34.30 H new ATOM 0 HE2 LYS A 5 4.776 -5.349 -1.974 1.00 33.32 H new ATOM 0 HE3 LYS A 5 5.051 -6.792 -2.929 1.00 33.32 H new ATOM 0 HZ1 LYS A 5 6.887 -6.372 -1.428 1.00 11.44 H new ATOM 0 HZ2 LYS A 5 7.412 -6.237 -3.037 1.00 11.44 H new ATOM 0 HZ3 LYS A 5 7.145 -4.839 -2.111 1.00 11.44 H new ATOM 95 N ILE A 6 0.785 -3.289 -4.170 1.00 13.24 N ATOM 96 CA ILE A 6 0.246 -2.254 -3.295 1.00 63.32 C ATOM 97 C ILE A 6 -1.082 -2.687 -2.685 1.00 34.21 C ATOM 98 O ILE A 6 -1.412 -2.311 -1.560 1.00 30.20 O ATOM 99 CB ILE A 6 0.043 -0.928 -4.051 1.00 4.21 C ATOM 100 CG1 ILE A 6 -1.014 -1.095 -5.144 1.00 15.14 C ATOM 101 CG2 ILE A 6 1.359 -0.452 -4.648 1.00 42.11 C ATOM 102 CD1 ILE A 6 -2.415 -0.752 -4.686 1.00 40.24 C ATOM 0 H ILE A 6 1.070 -2.957 -5.091 1.00 13.24 H new ATOM 0 HA ILE A 6 0.976 -2.101 -2.500 1.00 63.32 H new ATOM 0 HB ILE A 6 -0.307 -0.175 -3.345 1.00 4.21 H new ATOM 0 HG12 ILE A 6 -0.752 -0.462 -5.992 1.00 15.14 H new ATOM 0 HG13 ILE A 6 -0.998 -2.125 -5.499 1.00 15.14 H new ATOM 0 HG21 ILE A 6 1.199 0.486 -5.179 1.00 42.11 H new ATOM 0 HG22 ILE A 6 2.086 -0.298 -3.850 1.00 42.11 H new ATOM 0 HG23 ILE A 6 1.736 -1.203 -5.343 1.00 42.11 H new ATOM 0 HD11 ILE A 6 -3.112 -0.893 -5.512 1.00 40.24 H new ATOM 0 HD12 ILE A 6 -2.697 -1.402 -3.858 1.00 40.24 H new ATOM 0 HD13 ILE A 6 -2.446 0.287 -4.358 1.00 40.24 H new ATOM 114 N TRP A 7 -1.840 -3.481 -3.433 1.00 50.44 N ATOM 115 CA TRP A 7 -3.133 -3.967 -2.965 1.00 50.31 C ATOM 116 C TRP A 7 -2.958 -5.000 -1.858 1.00 25.02 C ATOM 117 O TRP A 7 -3.601 -4.918 -0.812 1.00 34.55 O ATOM 118 CB TRP A 7 -3.923 -4.574 -4.125 1.00 55.44 C ATOM 119 CG TRP A 7 -5.394 -4.677 -3.853 1.00 24.33 C ATOM 120 CD1 TRP A 7 -6.035 -5.685 -3.191 1.00 32.01 C ATOM 121 CD2 TRP A 7 -6.405 -3.739 -4.237 1.00 23.23 C ATOM 122 NE1 TRP A 7 -7.384 -5.430 -3.140 1.00 55.24 N ATOM 123 CE2 TRP A 7 -7.637 -4.242 -3.774 1.00 44.20 C ATOM 124 CE3 TRP A 7 -6.389 -2.523 -4.924 1.00 52.23 C ATOM 125 CZ2 TRP A 7 -8.839 -3.570 -3.979 1.00 44.31 C ATOM 126 CZ3 TRP A 7 -7.583 -1.857 -5.127 1.00 70.23 C ATOM 127 CH2 TRP A 7 -8.794 -2.381 -4.656 1.00 30.05 C ATOM 0 H TRP A 7 -1.582 -3.802 -4.366 1.00 50.44 H new ATOM 0 HA TRP A 7 -3.687 -3.120 -2.561 1.00 50.31 H new ATOM 0 HB2 TRP A 7 -3.767 -3.968 -5.018 1.00 55.44 H new ATOM 0 HB3 TRP A 7 -3.531 -5.567 -4.342 1.00 55.44 H new ATOM 0 HD1 TRP A 7 -5.552 -6.555 -2.770 1.00 32.01 H new ATOM 0 HE1 TRP A 7 -8.084 -6.028 -2.701 1.00 55.24 H new ATOM 0 HE3 TRP A 7 -5.460 -2.111 -5.290 1.00 52.23 H new ATOM 0 HZ2 TRP A 7 -9.774 -3.972 -3.617 1.00 44.31 H new ATOM 0 HZ3 TRP A 7 -7.582 -0.916 -5.658 1.00 70.23 H new ATOM 0 HH2 TRP A 7 -9.710 -1.836 -4.830 1.00 30.05 H new ATOM 138 N PHE A 8 -2.082 -5.972 -2.094 1.00 53.43 N ATOM 139 CA PHE A 8 -1.823 -7.022 -1.116 1.00 50.23 C ATOM 140 C PHE A 8 -0.956 -6.500 0.026 1.00 41.45 C ATOM 141 O PHE A 8 -0.721 -7.200 1.010 1.00 63.14 O ATOM 142 CB PHE A 8 -1.139 -8.215 -1.787 1.00 2.22 C ATOM 143 CG PHE A 8 -1.974 -9.463 -1.787 1.00 14.12 C ATOM 144 CD1 PHE A 8 -3.193 -9.496 -2.444 1.00 75.34 C ATOM 145 CD2 PHE A 8 -1.541 -10.603 -1.129 1.00 11.44 C ATOM 146 CE1 PHE A 8 -3.965 -10.643 -2.447 1.00 22.33 C ATOM 147 CE2 PHE A 8 -2.308 -11.752 -1.128 1.00 22.52 C ATOM 148 CZ PHE A 8 -3.522 -11.773 -1.787 1.00 3.54 C ATOM 0 H PHE A 8 -1.540 -6.054 -2.954 1.00 53.43 H new ATOM 0 HA PHE A 8 -2.779 -7.345 -0.704 1.00 50.23 H new ATOM 0 HB2 PHE A 8 -0.894 -7.951 -2.816 1.00 2.22 H new ATOM 0 HB3 PHE A 8 -0.197 -8.418 -1.277 1.00 2.22 H new ATOM 0 HD1 PHE A 8 -3.545 -8.615 -2.960 1.00 75.34 H new ATOM 0 HD2 PHE A 8 -0.593 -10.593 -0.611 1.00 11.44 H new ATOM 0 HE1 PHE A 8 -4.913 -10.656 -2.964 1.00 22.33 H new ATOM 0 HE2 PHE A 8 -1.958 -12.634 -0.612 1.00 22.52 H new ATOM 0 HZ PHE A 8 -4.123 -12.670 -1.786 1.00 3.54 H new ATOM 158 N GLN A 9 -0.484 -5.265 -0.115 1.00 22.12 N ATOM 159 CA GLN A 9 0.358 -4.649 0.904 1.00 23.40 C ATOM 160 C GLN A 9 -0.481 -4.149 2.075 1.00 54.14 C ATOM 161 O GLN A 9 0.008 -4.035 3.198 1.00 75.32 O ATOM 162 CB GLN A 9 1.159 -3.492 0.303 1.00 35.44 C ATOM 163 CG GLN A 9 1.642 -2.487 1.336 1.00 41.33 C ATOM 164 CD GLN A 9 2.926 -1.796 0.921 1.00 50.25 C ATOM 165 OE1 GLN A 9 2.902 -0.691 0.377 1.00 64.35 O ATOM 166 NE2 GLN A 9 4.057 -2.444 1.176 1.00 54.23 N ATOM 0 H GLN A 9 -0.670 -4.672 -0.924 1.00 22.12 H new ATOM 0 HA GLN A 9 1.049 -5.406 1.274 1.00 23.40 H new ATOM 0 HB2 GLN A 9 2.020 -3.895 -0.230 1.00 35.44 H new ATOM 0 HB3 GLN A 9 0.541 -2.977 -0.433 1.00 35.44 H new ATOM 0 HG2 GLN A 9 0.867 -1.738 1.499 1.00 41.33 H new ATOM 0 HG3 GLN A 9 1.799 -2.996 2.287 1.00 41.33 H new ATOM 0 HE21 GLN A 9 4.030 -3.358 1.629 1.00 54.23 H new ATOM 0 HE22 GLN A 9 4.952 -2.028 0.919 1.00 54.23 H new ATOM 175 N ASN A 10 -1.748 -3.851 1.803 1.00 2.32 N ATOM 176 CA ASN A 10 -2.656 -3.361 2.834 1.00 24.14 C ATOM 177 C ASN A 10 -2.813 -4.387 3.952 1.00 34.42 C ATOM 178 O ASN A 10 -3.338 -4.079 5.022 1.00 11.13 O ATOM 179 CB ASN A 10 -4.022 -3.037 2.228 1.00 53.22 C ATOM 180 CG ASN A 10 -4.815 -2.061 3.077 1.00 62.54 C ATOM 181 OD1 ASN A 10 -4.275 -1.074 3.575 1.00 43.33 O ATOM 182 ND2 ASN A 10 -6.103 -2.336 3.245 1.00 12.53 N ATOM 0 H ASN A 10 -2.169 -3.940 0.878 1.00 2.32 H new ATOM 0 HA ASN A 10 -2.229 -2.451 3.257 1.00 24.14 H new ATOM 0 HB2 ASN A 10 -3.884 -2.618 1.231 1.00 53.22 H new ATOM 0 HB3 ASN A 10 -4.592 -3.959 2.111 1.00 53.22 H new ATOM 0 HD21 ASN A 10 -6.688 -1.717 3.806 1.00 12.53 H new ATOM 0 HD22 ASN A 10 -6.508 -3.166 2.813 1.00 12.53 H new ATOM 189 N ARG A 11 -2.355 -5.608 3.696 1.00 33.30 N ATOM 190 CA ARG A 11 -2.446 -6.680 4.680 1.00 61.41 C ATOM 191 C ARG A 11 -1.060 -7.207 5.039 1.00 63.51 C ATOM 192 O ARG A 11 -0.906 -8.367 5.424 1.00 12.42 O ATOM 193 CB ARG A 11 -3.314 -7.821 4.145 1.00 50.44 C ATOM 194 CG ARG A 11 -2.627 -8.662 3.081 1.00 2.15 C ATOM 195 CD ARG A 11 -3.465 -8.755 1.816 1.00 13.43 C ATOM 196 NE ARG A 11 -4.650 -9.588 2.005 1.00 63.15 N ATOM 197 CZ ARG A 11 -5.713 -9.545 1.209 1.00 3.21 C ATOM 198 NH1 ARG A 11 -5.739 -8.713 0.177 1.00 60.22 N ATOM 199 NH2 ARG A 11 -6.752 -10.335 1.445 1.00 13.15 N ATOM 0 H ARG A 11 -1.917 -5.880 2.816 1.00 33.30 H new ATOM 0 HA ARG A 11 -2.907 -6.274 5.581 1.00 61.41 H new ATOM 0 HB2 ARG A 11 -3.603 -8.466 4.975 1.00 50.44 H new ATOM 0 HB3 ARG A 11 -4.232 -7.404 3.730 1.00 50.44 H new ATOM 0 HG2 ARG A 11 -1.656 -8.228 2.844 1.00 2.15 H new ATOM 0 HG3 ARG A 11 -2.442 -9.663 3.470 1.00 2.15 H new ATOM 0 HD2 ARG A 11 -3.770 -7.755 1.509 1.00 13.43 H new ATOM 0 HD3 ARG A 11 -2.858 -9.165 1.009 1.00 13.43 H new ATOM 0 HE ARG A 11 -4.662 -10.238 2.791 1.00 63.15 H new ATOM 0 HH11 ARG A 11 -4.942 -8.104 -0.007 1.00 60.22 H new ATOM 0 HH12 ARG A 11 -6.556 -8.682 -0.433 1.00 60.22 H new ATOM 0 HH21 ARG A 11 -6.735 -10.976 2.238 1.00 13.15 H new ATOM 0 HH22 ARG A 11 -7.568 -10.301 0.833 1.00 13.15 H new ATOM 213 N ARG A 12 -0.054 -6.349 4.909 1.00 2.41 N ATOM 214 CA ARG A 12 1.319 -6.728 5.218 1.00 65.20 C ATOM 215 C ARG A 12 1.468 -7.078 6.696 1.00 75.22 C ATOM 216 O ARG A 12 2.358 -7.837 7.078 1.00 73.34 O ATOM 217 CB ARG A 12 2.279 -5.594 4.853 1.00 50.11 C ATOM 218 CG ARG A 12 1.912 -4.260 5.481 1.00 12.45 C ATOM 219 CD ARG A 12 3.046 -3.716 6.336 1.00 50.50 C ATOM 220 NE ARG A 12 3.271 -4.528 7.529 1.00 41.15 N ATOM 221 CZ ARG A 12 4.404 -4.518 8.222 1.00 43.25 C ATOM 222 NH1 ARG A 12 5.410 -3.741 7.843 1.00 71.12 N ATOM 223 NH2 ARG A 12 4.533 -5.285 9.296 1.00 21.42 N ATOM 0 H ARG A 12 -0.164 -5.386 4.592 1.00 2.41 H new ATOM 0 HA ARG A 12 1.567 -7.609 4.627 1.00 65.20 H new ATOM 0 HB2 ARG A 12 3.287 -5.868 5.165 1.00 50.11 H new ATOM 0 HB3 ARG A 12 2.300 -5.482 3.769 1.00 50.11 H new ATOM 0 HG2 ARG A 12 1.669 -3.542 4.697 1.00 12.45 H new ATOM 0 HG3 ARG A 12 1.018 -4.378 6.093 1.00 12.45 H new ATOM 0 HD2 ARG A 12 3.961 -3.680 5.744 1.00 50.50 H new ATOM 0 HD3 ARG A 12 2.817 -2.692 6.632 1.00 50.50 H new ATOM 0 HE ARG A 12 2.517 -5.136 7.847 1.00 41.15 H new ATOM 0 HH11 ARG A 12 5.315 -3.149 7.018 1.00 71.12 H new ATOM 0 HH12 ARG A 12 6.279 -3.735 8.377 1.00 71.12 H new ATOM 0 HH21 ARG A 12 3.762 -5.884 9.591 1.00 21.42 H new ATOM 0 HH22 ARG A 12 5.404 -5.276 9.827 1.00 21.42 H new ATOM 237 N MET A 13 0.589 -6.519 7.522 1.00 64.01 N ATOM 238 CA MET A 13 0.622 -6.773 8.958 1.00 44.15 C ATOM 239 C MET A 13 -0.671 -7.436 9.422 1.00 4.53 C ATOM 240 O MET A 13 -0.711 -8.070 10.477 1.00 52.32 O ATOM 241 CB MET A 13 0.844 -5.467 9.723 1.00 14.10 C ATOM 242 CG MET A 13 0.217 -4.255 9.052 1.00 71.50 C ATOM 243 SD MET A 13 0.465 -2.736 9.990 1.00 44.30 S ATOM 244 CE MET A 13 -0.036 -1.509 8.785 1.00 11.45 C ATOM 0 H MET A 13 -0.154 -5.888 7.222 1.00 64.01 H new ATOM 0 HA MET A 13 1.450 -7.451 9.164 1.00 44.15 H new ATOM 0 HB2 MET A 13 0.433 -5.569 10.727 1.00 14.10 H new ATOM 0 HB3 MET A 13 1.915 -5.298 9.833 1.00 14.10 H new ATOM 0 HG2 MET A 13 0.642 -4.136 8.056 1.00 71.50 H new ATOM 0 HG3 MET A 13 -0.852 -4.428 8.924 1.00 71.50 H new ATOM 0 HE1 MET A 13 0.061 -0.513 9.218 1.00 11.45 H new ATOM 0 HE2 MET A 13 0.599 -1.585 7.903 1.00 11.45 H new ATOM 0 HE3 MET A 13 -1.074 -1.681 8.501 1.00 11.45 H new ATOM 254 N LYS A 14 -1.726 -7.284 8.629 1.00 21.32 N ATOM 255 CA LYS A 14 -3.021 -7.869 8.958 1.00 3.51 C ATOM 256 C LYS A 14 -3.066 -9.344 8.573 1.00 44.20 C ATOM 257 O LYS A 14 -4.056 -9.820 8.018 1.00 31.04 O ATOM 258 CB LYS A 14 -4.142 -7.110 8.244 1.00 3.22 C ATOM 259 CG LYS A 14 -4.522 -5.805 8.923 1.00 22.54 C ATOM 260 CD LYS A 14 -5.242 -4.869 7.968 1.00 13.33 C ATOM 261 CE LYS A 14 -6.726 -4.780 8.289 1.00 55.53 C ATOM 262 NZ LYS A 14 -7.277 -3.427 7.997 1.00 44.20 N ATOM 0 H LYS A 14 -1.710 -6.761 7.754 1.00 21.32 H new ATOM 0 HA LYS A 14 -3.165 -7.789 10.036 1.00 3.51 H new ATOM 0 HB2 LYS A 14 -3.832 -6.900 7.220 1.00 3.22 H new ATOM 0 HB3 LYS A 14 -5.023 -7.750 8.186 1.00 3.22 H new ATOM 0 HG2 LYS A 14 -5.161 -6.013 9.781 1.00 22.54 H new ATOM 0 HG3 LYS A 14 -3.625 -5.318 9.304 1.00 22.54 H new ATOM 0 HD2 LYS A 14 -4.796 -3.876 8.025 1.00 13.33 H new ATOM 0 HD3 LYS A 14 -5.110 -5.220 6.944 1.00 13.33 H new ATOM 0 HE2 LYS A 14 -7.268 -5.526 7.708 1.00 55.53 H new ATOM 0 HE3 LYS A 14 -6.885 -5.018 9.341 1.00 55.53 H new ATOM 0 HZ1 LYS A 14 -8.291 -3.407 8.229 1.00 44.20 H new ATOM 0 HZ2 LYS A 14 -6.777 -2.717 8.570 1.00 44.20 H new ATOM 0 HZ3 LYS A 14 -7.149 -3.210 6.988 1.00 44.20 H new ATOM 276 N TRP A 15 -1.989 -10.061 8.872 1.00 63.24 N ATOM 277 CA TRP A 15 -1.907 -11.483 8.558 1.00 63.25 C ATOM 278 C TRP A 15 -1.803 -12.317 9.830 1.00 3.40 C ATOM 279 O TRP A 15 -2.242 -13.466 9.869 1.00 33.03 O ATOM 280 CB TRP A 15 -0.704 -11.758 7.653 1.00 31.23 C ATOM 281 CG TRP A 15 -1.081 -12.021 6.227 1.00 53.33 C ATOM 282 CD1 TRP A 15 -0.641 -11.345 5.125 1.00 42.32 C ATOM 283 CD2 TRP A 15 -1.978 -13.030 5.749 1.00 4.20 C ATOM 284 NE1 TRP A 15 -1.209 -11.873 3.991 1.00 54.12 N ATOM 285 CE2 TRP A 15 -2.033 -12.908 4.347 1.00 64.33 C ATOM 286 CE3 TRP A 15 -2.737 -14.026 6.369 1.00 53.50 C ATOM 287 CZ2 TRP A 15 -2.818 -13.744 3.558 1.00 71.34 C ATOM 288 CZ3 TRP A 15 -3.517 -14.854 5.584 1.00 25.24 C ATOM 289 CH2 TRP A 15 -3.552 -14.710 4.191 1.00 23.30 C ATOM 0 H TRP A 15 -1.161 -9.682 9.331 1.00 63.24 H new ATOM 0 HA TRP A 15 -2.820 -11.767 8.034 1.00 63.25 H new ATOM 0 HB2 TRP A 15 -0.027 -10.904 7.691 1.00 31.23 H new ATOM 0 HB3 TRP A 15 -0.156 -12.617 8.041 1.00 31.23 H new ATOM 0 HD1 TRP A 15 0.052 -10.517 5.142 1.00 42.32 H new ATOM 0 HE1 TRP A 15 -1.044 -11.547 3.039 1.00 54.12 H new ATOM 0 HE3 TRP A 15 -2.715 -14.147 7.442 1.00 53.50 H new ATOM 0 HZ2 TRP A 15 -2.847 -13.634 2.484 1.00 71.34 H new ATOM 0 HZ3 TRP A 15 -4.110 -15.626 6.053 1.00 25.24 H new ATOM 0 HH2 TRP A 15 -4.170 -15.374 3.605 1.00 23.30 H new ATOM 300 N LYS A 16 -1.219 -11.731 10.870 1.00 43.32 N ATOM 301 CA LYS A 16 -1.058 -12.418 12.145 1.00 31.54 C ATOM 302 C LYS A 16 -2.411 -12.661 12.807 1.00 1.52 C ATOM 303 O LYS A 16 -2.579 -13.612 13.571 1.00 51.34 O ATOM 304 CB LYS A 16 -0.161 -11.603 13.079 1.00 44.44 C ATOM 305 CG LYS A 16 -0.667 -10.193 13.330 1.00 3.14 C ATOM 306 CD LYS A 16 -1.532 -10.125 14.578 1.00 64.31 C ATOM 307 CE LYS A 16 -0.722 -9.708 15.796 1.00 65.22 C ATOM 308 NZ LYS A 16 -0.600 -10.814 16.786 1.00 1.52 N ATOM 0 H LYS A 16 -0.849 -10.781 10.854 1.00 43.32 H new ATOM 0 HA LYS A 16 -0.589 -13.383 11.952 1.00 31.54 H new ATOM 0 HB2 LYS A 16 -0.074 -12.124 14.032 1.00 44.44 H new ATOM 0 HB3 LYS A 16 0.841 -11.550 12.653 1.00 44.44 H new ATOM 0 HG2 LYS A 16 0.180 -9.515 13.436 1.00 3.14 H new ATOM 0 HG3 LYS A 16 -1.242 -9.853 12.469 1.00 3.14 H new ATOM 0 HD2 LYS A 16 -2.345 -9.416 14.420 1.00 64.31 H new ATOM 0 HD3 LYS A 16 -1.988 -11.098 14.759 1.00 64.31 H new ATOM 0 HE2 LYS A 16 0.272 -9.392 15.480 1.00 65.22 H new ATOM 0 HE3 LYS A 16 -1.195 -8.847 16.269 1.00 65.22 H new ATOM 0 HZ1 LYS A 16 -0.041 -10.490 17.601 1.00 1.52 H new ATOM 0 HZ2 LYS A 16 -1.547 -11.099 17.107 1.00 1.52 H new ATOM 0 HZ3 LYS A 16 -0.126 -11.626 16.342 1.00 1.52 H new ATOM 322 N LYS A 17 -3.374 -11.795 12.509 1.00 43.21 N ATOM 323 CA LYS A 17 -4.713 -11.915 13.072 1.00 32.31 C ATOM 324 C LYS A 17 -5.373 -13.218 12.632 1.00 31.34 C ATOM 325 O LYS A 17 -5.859 -13.989 13.460 1.00 32.51 O ATOM 326 CB LYS A 17 -5.576 -10.725 12.647 1.00 34.32 C ATOM 327 CG LYS A 17 -5.719 -10.584 11.142 1.00 74.54 C ATOM 328 CD LYS A 17 -7.131 -10.909 10.683 1.00 52.22 C ATOM 329 CE LYS A 17 -7.166 -11.283 9.209 1.00 31.30 C ATOM 330 NZ LYS A 17 -7.981 -10.325 8.412 1.00 1.33 N ATOM 0 H LYS A 17 -3.251 -11.002 11.880 1.00 43.21 H new ATOM 0 HA LYS A 17 -4.624 -11.922 14.158 1.00 32.31 H new ATOM 0 HB2 LYS A 17 -6.567 -10.829 13.089 1.00 34.32 H new ATOM 0 HB3 LYS A 17 -5.142 -9.810 13.050 1.00 34.32 H new ATOM 0 HG2 LYS A 17 -5.464 -9.567 10.845 1.00 74.54 H new ATOM 0 HG3 LYS A 17 -5.012 -11.248 10.645 1.00 74.54 H new ATOM 0 HD2 LYS A 17 -7.528 -11.732 11.278 1.00 52.22 H new ATOM 0 HD3 LYS A 17 -7.778 -10.049 10.857 1.00 52.22 H new ATOM 0 HE2 LYS A 17 -6.149 -11.309 8.817 1.00 31.30 H new ATOM 0 HE3 LYS A 17 -7.575 -12.287 9.099 1.00 31.30 H new ATOM 0 HZ1 LYS A 17 -7.980 -10.615 7.413 1.00 1.33 H new ATOM 0 HZ2 LYS A 17 -8.958 -10.319 8.769 1.00 1.33 H new ATOM 0 HZ3 LYS A 17 -7.576 -9.371 8.496 1.00 1.33 H new TER 344 LYS A 17