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 Single : A 1 ASP N :NH3+ -157:sc= 0.459 (180deg=-0.0517) USER MOD Single : A 3 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.053) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) 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 6.816 -5.666 -6.124 1.00 31.40 N ATOM 2 CA ASP A 1 6.449 -6.231 -4.830 1.00 44.41 C ATOM 3 C ASP A 1 5.861 -5.159 -3.917 1.00 60.32 C ATOM 4 O ASP A 1 5.078 -5.460 -3.016 1.00 1.31 O ATOM 5 CB ASP A 1 7.669 -6.871 -4.165 1.00 73.33 C ATOM 6 CG ASP A 1 8.713 -5.848 -3.762 1.00 73.54 C ATOM 7 OD1 ASP A 1 9.072 -5.807 -2.567 1.00 4.50 O ATOM 8 OD2 ASP A 1 9.171 -5.091 -4.643 1.00 13.54 O ATOM 0 H1 ASP A 1 6.839 -6.421 -6.839 1.00 31.40 H new ATOM 0 H2 ASP A 1 6.116 -4.948 -6.401 1.00 31.40 H new ATOM 0 H3 ASP A 1 7.756 -5.225 -6.056 1.00 31.40 H new ATOM 0 HA ASP A 1 5.692 -6.997 -4.997 1.00 44.41 H new ATOM 0 HB2 ASP A 1 7.349 -7.426 -3.283 1.00 73.33 H new ATOM 0 HB3 ASP A 1 8.116 -7.591 -4.850 1.00 73.33 H new ATOM 13 N ARG A 2 6.244 -3.910 -4.156 1.00 43.55 N ATOM 14 CA ARG A 2 5.757 -2.794 -3.354 1.00 74.04 C ATOM 15 C ARG A 2 5.022 -1.779 -4.225 1.00 43.51 C ATOM 16 O ARG A 2 4.416 -0.835 -3.717 1.00 64.43 O ATOM 17 CB ARG A 2 6.919 -2.114 -2.628 1.00 54.44 C ATOM 18 CG ARG A 2 6.542 -1.554 -1.266 1.00 71.33 C ATOM 19 CD ARG A 2 7.607 -1.860 -0.225 1.00 34.34 C ATOM 20 NE ARG A 2 8.935 -1.435 -0.658 1.00 13.50 N ATOM 21 CZ ARG A 2 9.361 -0.178 -0.593 1.00 23.21 C ATOM 22 NH1 ARG A 2 8.569 0.771 -0.114 1.00 74.43 N ATOM 23 NH2 ARG A 2 10.584 0.131 -1.007 1.00 35.12 N ATOM 0 H ARG A 2 6.891 -3.645 -4.899 1.00 43.55 H new ATOM 0 HA ARG A 2 5.058 -3.187 -2.616 1.00 74.04 H new ATOM 0 HB2 ARG A 2 7.729 -2.832 -2.504 1.00 54.44 H new ATOM 0 HB3 ARG A 2 7.302 -1.305 -3.251 1.00 54.44 H new ATOM 0 HG2 ARG A 2 6.403 -0.475 -1.340 1.00 71.33 H new ATOM 0 HG3 ARG A 2 5.589 -1.977 -0.948 1.00 71.33 H new ATOM 0 HD2 ARG A 2 7.354 -1.360 0.710 1.00 34.34 H new ATOM 0 HD3 ARG A 2 7.618 -2.931 -0.022 1.00 34.34 H new ATOM 0 HE ARG A 2 9.570 -2.141 -1.030 1.00 13.50 H new ATOM 0 HH11 ARG A 2 7.629 0.537 0.206 1.00 74.43 H new ATOM 0 HH12 ARG A 2 8.899 1.735 -0.066 1.00 74.43 H new ATOM 0 HH21 ARG A 2 11.197 -0.597 -1.375 1.00 35.12 H new ATOM 0 HH22 ARG A 2 10.911 1.096 -0.957 1.00 35.12 H new ATOM 37 N GLN A 3 5.082 -1.979 -5.538 1.00 21.14 N ATOM 38 CA GLN A 3 4.424 -1.080 -6.478 1.00 51.00 C ATOM 39 C GLN A 3 3.106 -1.673 -6.966 1.00 42.34 C ATOM 40 O GLN A 3 2.062 -1.023 -6.905 1.00 71.11 O ATOM 41 CB GLN A 3 5.340 -0.793 -7.669 1.00 23.42 C ATOM 42 CG GLN A 3 5.022 0.511 -8.382 1.00 12.05 C ATOM 43 CD GLN A 3 5.434 1.730 -7.580 1.00 35.14 C ATOM 44 OE1 GLN A 3 6.562 2.209 -7.692 1.00 23.10 O ATOM 45 NE2 GLN A 3 4.518 2.239 -6.764 1.00 12.12 N ATOM 0 H GLN A 3 5.579 -2.755 -5.974 1.00 21.14 H new ATOM 0 HA GLN A 3 4.211 -0.145 -5.959 1.00 51.00 H new ATOM 0 HB2 GLN A 3 6.373 -0.766 -7.323 1.00 23.42 H new ATOM 0 HB3 GLN A 3 5.264 -1.615 -8.381 1.00 23.42 H new ATOM 0 HG2 GLN A 3 5.530 0.527 -9.346 1.00 12.05 H new ATOM 0 HG3 GLN A 3 3.952 0.559 -8.584 1.00 12.05 H new ATOM 0 HE21 GLN A 3 3.595 1.810 -6.702 1.00 12.12 H new ATOM 0 HE22 GLN A 3 4.738 3.059 -6.199 1.00 12.12 H new ATOM 54 N ILE A 4 3.163 -2.909 -7.451 1.00 52.41 N ATOM 55 CA ILE A 4 1.973 -3.588 -7.949 1.00 65.41 C ATOM 56 C ILE A 4 1.153 -4.171 -6.803 1.00 61.34 C ATOM 57 O ILE A 4 -0.047 -4.409 -6.942 1.00 40.22 O ATOM 58 CB ILE A 4 2.340 -4.718 -8.930 1.00 11.02 C ATOM 59 CG1 ILE A 4 3.211 -5.765 -8.233 1.00 45.02 C ATOM 60 CG2 ILE A 4 3.055 -4.151 -10.147 1.00 75.24 C ATOM 61 CD1 ILE A 4 3.369 -7.044 -9.025 1.00 51.03 C ATOM 0 H ILE A 4 4.019 -3.460 -7.510 1.00 52.41 H new ATOM 0 HA ILE A 4 1.378 -2.840 -8.474 1.00 65.41 H new ATOM 0 HB ILE A 4 1.422 -5.201 -9.265 1.00 11.02 H new ATOM 0 HG12 ILE A 4 4.197 -5.339 -8.046 1.00 45.02 H new ATOM 0 HG13 ILE A 4 2.775 -6.000 -7.262 1.00 45.02 H new ATOM 0 HG21 ILE A 4 3.308 -4.961 -10.831 1.00 75.24 H new ATOM 0 HG22 ILE A 4 2.403 -3.439 -10.653 1.00 75.24 H new ATOM 0 HG23 ILE A 4 3.967 -3.646 -9.830 1.00 75.24 H new ATOM 0 HD11 ILE A 4 3.998 -7.740 -8.470 1.00 51.03 H new ATOM 0 HD12 ILE A 4 2.390 -7.493 -9.190 1.00 51.03 H new ATOM 0 HD13 ILE A 4 3.833 -6.822 -9.986 1.00 51.03 H new ATOM 73 N LYS A 5 1.808 -4.398 -5.670 1.00 20.22 N ATOM 74 CA LYS A 5 1.140 -4.950 -4.497 1.00 62.42 C ATOM 75 C LYS A 5 0.744 -3.844 -3.525 1.00 54.54 C ATOM 76 O LYS A 5 0.614 -4.077 -2.323 1.00 74.55 O ATOM 77 CB LYS A 5 2.051 -5.959 -3.794 1.00 21.03 C ATOM 78 CG LYS A 5 2.761 -6.905 -4.746 1.00 61.15 C ATOM 79 CD LYS A 5 1.772 -7.704 -5.579 1.00 25.12 C ATOM 80 CE LYS A 5 0.981 -8.679 -4.720 1.00 51.25 C ATOM 81 NZ LYS A 5 0.822 -10.001 -5.386 1.00 71.50 N ATOM 0 H LYS A 5 2.802 -4.208 -5.539 1.00 20.22 H new ATOM 0 HA LYS A 5 0.235 -5.457 -4.831 1.00 62.42 H new ATOM 0 HB2 LYS A 5 2.796 -5.418 -3.210 1.00 21.03 H new ATOM 0 HB3 LYS A 5 1.457 -6.543 -3.091 1.00 21.03 H new ATOM 0 HG2 LYS A 5 3.416 -6.335 -5.405 1.00 61.15 H new ATOM 0 HG3 LYS A 5 3.394 -7.587 -4.178 1.00 61.15 H new ATOM 0 HD2 LYS A 5 1.087 -7.023 -6.084 1.00 25.12 H new ATOM 0 HD3 LYS A 5 2.307 -8.252 -6.355 1.00 25.12 H new ATOM 0 HE2 LYS A 5 1.486 -8.813 -3.763 1.00 51.25 H new ATOM 0 HE3 LYS A 5 -0.002 -8.260 -4.506 1.00 51.25 H new ATOM 0 HZ1 LYS A 5 0.278 -10.637 -4.769 1.00 71.50 H new ATOM 0 HZ2 LYS A 5 0.318 -9.877 -6.287 1.00 71.50 H new ATOM 0 HZ3 LYS A 5 1.759 -10.413 -5.568 1.00 71.50 H new ATOM 95 N ILE A 6 0.552 -2.640 -4.054 1.00 14.54 N ATOM 96 CA ILE A 6 0.167 -1.498 -3.233 1.00 21.25 C ATOM 97 C ILE A 6 -1.245 -1.667 -2.683 1.00 30.45 C ATOM 98 O ILE A 6 -1.551 -1.215 -1.579 1.00 44.34 O ATOM 99 CB ILE A 6 0.242 -0.182 -4.028 1.00 53.33 C ATOM 100 CG1 ILE A 6 -0.551 -0.302 -5.331 1.00 72.32 C ATOM 101 CG2 ILE A 6 1.691 0.182 -4.315 1.00 53.34 C ATOM 102 CD1 ILE A 6 -1.731 0.641 -5.410 1.00 43.54 C ATOM 0 H ILE A 6 0.657 -2.430 -5.047 1.00 14.54 H new ATOM 0 HA ILE A 6 0.874 -1.453 -2.405 1.00 21.25 H new ATOM 0 HB ILE A 6 -0.200 0.613 -3.428 1.00 53.33 H new ATOM 0 HG12 ILE A 6 0.115 -0.108 -6.171 1.00 72.32 H new ATOM 0 HG13 ILE A 6 -0.908 -1.327 -5.437 1.00 72.32 H new ATOM 0 HG21 ILE A 6 1.727 1.115 -4.878 1.00 53.34 H new ATOM 0 HG22 ILE A 6 2.229 0.304 -3.375 1.00 53.34 H new ATOM 0 HG23 ILE A 6 2.157 -0.612 -4.899 1.00 53.34 H new ATOM 0 HD11 ILE A 6 -2.246 0.500 -6.360 1.00 43.54 H new ATOM 0 HD12 ILE A 6 -2.419 0.433 -4.590 1.00 43.54 H new ATOM 0 HD13 ILE A 6 -1.380 1.670 -5.336 1.00 43.54 H new ATOM 114 N TRP A 7 -2.101 -2.323 -3.458 1.00 21.33 N ATOM 115 CA TRP A 7 -3.481 -2.554 -3.047 1.00 73.32 C ATOM 116 C TRP A 7 -3.582 -3.773 -2.136 1.00 43.24 C ATOM 117 O TRP A 7 -4.195 -3.715 -1.071 1.00 15.53 O ATOM 118 CB TRP A 7 -4.375 -2.744 -4.274 1.00 21.10 C ATOM 119 CG TRP A 7 -5.828 -2.505 -3.993 1.00 63.24 C ATOM 120 CD1 TRP A 7 -6.779 -3.451 -3.736 1.00 50.34 C ATOM 121 CD2 TRP A 7 -6.494 -1.239 -3.944 1.00 1.14 C ATOM 122 NE1 TRP A 7 -7.997 -2.848 -3.530 1.00 23.41 N ATOM 123 CE2 TRP A 7 -7.848 -1.492 -3.651 1.00 33.04 C ATOM 124 CE3 TRP A 7 -6.078 0.084 -4.116 1.00 0.03 C ATOM 125 CZ2 TRP A 7 -8.787 -0.471 -3.528 1.00 45.41 C ATOM 126 CZ3 TRP A 7 -7.010 1.097 -3.994 1.00 74.41 C ATOM 127 CH2 TRP A 7 -8.352 0.815 -3.702 1.00 4.22 C ATOM 0 H TRP A 7 -1.864 -2.704 -4.374 1.00 21.33 H new ATOM 0 HA TRP A 7 -3.819 -1.680 -2.491 1.00 73.32 H new ATOM 0 HB2 TRP A 7 -4.048 -2.065 -5.061 1.00 21.10 H new ATOM 0 HB3 TRP A 7 -4.248 -3.758 -4.654 1.00 21.10 H new ATOM 0 HD1 TRP A 7 -6.600 -4.516 -3.700 1.00 50.34 H new ATOM 0 HE1 TRP A 7 -8.870 -3.332 -3.321 1.00 23.41 H new ATOM 0 HE3 TRP A 7 -5.046 0.311 -4.340 1.00 0.03 H new ATOM 0 HZ2 TRP A 7 -9.821 -0.686 -3.303 1.00 45.41 H new ATOM 0 HZ3 TRP A 7 -6.699 2.123 -4.126 1.00 74.41 H new ATOM 0 HH2 TRP A 7 -9.056 1.629 -3.613 1.00 4.22 H new ATOM 138 N PHE A 8 -2.975 -4.876 -2.562 1.00 11.00 N ATOM 139 CA PHE A 8 -2.997 -6.109 -1.784 1.00 72.21 C ATOM 140 C PHE A 8 -2.131 -5.980 -0.534 1.00 54.43 C ATOM 141 O PHE A 8 -2.168 -6.835 0.350 1.00 73.04 O ATOM 142 CB PHE A 8 -2.510 -7.283 -2.636 1.00 33.30 C ATOM 143 CG PHE A 8 -3.513 -8.396 -2.753 1.00 2.34 C ATOM 144 CD1 PHE A 8 -3.285 -9.618 -2.142 1.00 30.23 C ATOM 145 CD2 PHE A 8 -4.683 -8.219 -3.474 1.00 2.25 C ATOM 146 CE1 PHE A 8 -4.206 -10.644 -2.247 1.00 3.13 C ATOM 147 CE2 PHE A 8 -5.607 -9.241 -3.582 1.00 12.54 C ATOM 148 CZ PHE A 8 -5.368 -10.455 -2.969 1.00 2.14 C ATOM 0 H PHE A 8 -2.462 -4.941 -3.441 1.00 11.00 H new ATOM 0 HA PHE A 8 -4.025 -6.295 -1.474 1.00 72.21 H new ATOM 0 HB2 PHE A 8 -2.264 -6.920 -3.634 1.00 33.30 H new ATOM 0 HB3 PHE A 8 -1.590 -7.678 -2.205 1.00 33.30 H new ATOM 0 HD1 PHE A 8 -2.377 -9.771 -1.577 1.00 30.23 H new ATOM 0 HD2 PHE A 8 -4.875 -7.272 -3.957 1.00 2.25 H new ATOM 0 HE1 PHE A 8 -4.017 -11.592 -1.765 1.00 3.13 H new ATOM 0 HE2 PHE A 8 -6.516 -9.090 -4.146 1.00 12.54 H new ATOM 0 HZ PHE A 8 -6.088 -11.255 -3.054 1.00 2.14 H new ATOM 158 N GLN A 9 -1.353 -4.904 -0.470 1.00 33.02 N ATOM 159 CA GLN A 9 -0.477 -4.663 0.671 1.00 52.14 C ATOM 160 C GLN A 9 -1.269 -4.660 1.974 1.00 2.41 C ATOM 161 O GLN A 9 -0.727 -4.945 3.041 1.00 32.31 O ATOM 162 CB GLN A 9 0.258 -3.332 0.503 1.00 21.03 C ATOM 163 CG GLN A 9 0.772 -2.752 1.811 1.00 23.41 C ATOM 164 CD GLN A 9 2.023 -1.916 1.627 1.00 24.31 C ATOM 165 OE1 GLN A 9 2.165 -1.199 0.636 1.00 75.30 O ATOM 166 NE2 GLN A 9 2.940 -2.004 2.584 1.00 42.43 N ATOM 0 H GLN A 9 -1.311 -4.186 -1.194 1.00 33.02 H new ATOM 0 HA GLN A 9 0.254 -5.471 0.714 1.00 52.14 H new ATOM 0 HB2 GLN A 9 1.098 -3.474 -0.177 1.00 21.03 H new ATOM 0 HB3 GLN A 9 -0.413 -2.612 0.035 1.00 21.03 H new ATOM 0 HG2 GLN A 9 -0.007 -2.138 2.263 1.00 23.41 H new ATOM 0 HG3 GLN A 9 0.982 -3.564 2.507 1.00 23.41 H new ATOM 0 HE21 GLN A 9 2.781 -2.611 3.388 1.00 42.43 H new ATOM 0 HE22 GLN A 9 3.803 -1.465 2.515 1.00 42.43 H new ATOM 175 N ASN A 10 -2.554 -4.334 1.879 1.00 1.14 N ATOM 176 CA ASN A 10 -3.420 -4.292 3.052 1.00 73.41 C ATOM 177 C ASN A 10 -3.495 -5.661 3.722 1.00 60.12 C ATOM 178 O ASN A 10 -3.974 -5.787 4.849 1.00 42.50 O ATOM 179 CB ASN A 10 -4.824 -3.828 2.658 1.00 1.55 C ATOM 180 CG ASN A 10 -4.939 -2.316 2.606 1.00 62.32 C ATOM 181 OD1 ASN A 10 -5.502 -1.694 3.506 1.00 13.31 O ATOM 182 ND2 ASN A 10 -4.404 -1.719 1.547 1.00 4.14 N ATOM 0 H ASN A 10 -3.018 -4.095 1.003 1.00 1.14 H new ATOM 0 HA ASN A 10 -2.995 -3.582 3.762 1.00 73.41 H new ATOM 0 HB2 ASN A 10 -5.081 -4.243 1.683 1.00 1.55 H new ATOM 0 HB3 ASN A 10 -5.548 -4.221 3.373 1.00 1.55 H new ATOM 0 HD21 ASN A 10 -4.450 -0.704 1.456 1.00 4.14 H new ATOM 0 HD22 ASN A 10 -3.947 -2.275 0.825 1.00 4.14 H new ATOM 189 N ARG A 11 -3.018 -6.684 3.020 1.00 23.02 N ATOM 190 CA ARG A 11 -3.031 -8.044 3.546 1.00 2.43 C ATOM 191 C ARG A 11 -1.615 -8.605 3.636 1.00 21.42 C ATOM 192 O ARG A 11 -1.397 -9.678 4.200 1.00 63.04 O ATOM 193 CB ARG A 11 -3.894 -8.947 2.663 1.00 11.44 C ATOM 194 CG ARG A 11 -5.176 -8.285 2.185 1.00 50.12 C ATOM 195 CD ARG A 11 -6.095 -7.945 3.348 1.00 74.54 C ATOM 196 NE ARG A 11 -6.263 -9.073 4.260 1.00 31.31 N ATOM 197 CZ ARG A 11 -7.017 -10.133 3.988 1.00 2.22 C ATOM 198 NH1 ARG A 11 -7.668 -10.209 2.836 1.00 54.10 N ATOM 199 NH2 ARG A 11 -7.119 -11.119 4.870 1.00 74.44 N ATOM 0 H ARG A 11 -2.618 -6.597 2.086 1.00 23.02 H new ATOM 0 HA ARG A 11 -3.456 -8.015 4.549 1.00 2.43 H new ATOM 0 HB2 ARG A 11 -3.311 -9.258 1.796 1.00 11.44 H new ATOM 0 HB3 ARG A 11 -4.147 -9.850 3.218 1.00 11.44 H new ATOM 0 HG2 ARG A 11 -4.934 -7.376 1.634 1.00 50.12 H new ATOM 0 HG3 ARG A 11 -5.694 -8.949 1.493 1.00 50.12 H new ATOM 0 HD2 ARG A 11 -5.688 -7.094 3.895 1.00 74.54 H new ATOM 0 HD3 ARG A 11 -7.069 -7.641 2.964 1.00 74.54 H new ATOM 0 HE ARG A 11 -5.775 -9.046 5.155 1.00 31.31 H new ATOM 0 HH11 ARG A 11 -7.591 -9.453 2.156 1.00 54.10 H new ATOM 0 HH12 ARG A 11 -8.246 -11.024 2.630 1.00 54.10 H new ATOM 0 HH21 ARG A 11 -6.619 -11.064 5.757 1.00 74.44 H new ATOM 0 HH22 ARG A 11 -7.698 -11.932 4.661 1.00 74.44 H new ATOM 213 N ARG A 12 -0.657 -7.874 3.077 1.00 41.33 N ATOM 214 CA ARG A 12 0.737 -8.300 3.092 1.00 3.41 C ATOM 215 C ARG A 12 1.341 -8.134 4.484 1.00 71.32 C ATOM 216 O ARG A 12 2.340 -8.771 4.817 1.00 34.34 O ATOM 217 CB ARG A 12 1.549 -7.497 2.074 1.00 63.12 C ATOM 218 CG ARG A 12 3.051 -7.582 2.290 1.00 44.41 C ATOM 219 CD ARG A 12 3.552 -9.013 2.169 1.00 12.54 C ATOM 220 NE ARG A 12 3.514 -9.491 0.790 1.00 33.53 N ATOM 221 CZ ARG A 12 3.617 -10.772 0.454 1.00 21.41 C ATOM 222 NH1 ARG A 12 3.764 -11.698 1.392 1.00 14.22 N ATOM 223 NH2 ARG A 12 3.573 -11.130 -0.823 1.00 44.00 N ATOM 0 H ARG A 12 -0.821 -6.983 2.608 1.00 41.33 H new ATOM 0 HA ARG A 12 0.771 -9.356 2.823 1.00 3.41 H new ATOM 0 HB2 ARG A 12 1.314 -7.854 1.071 1.00 63.12 H new ATOM 0 HB3 ARG A 12 1.242 -6.452 2.120 1.00 63.12 H new ATOM 0 HG2 ARG A 12 3.561 -6.954 1.559 1.00 44.41 H new ATOM 0 HG3 ARG A 12 3.300 -7.190 3.276 1.00 44.41 H new ATOM 0 HD2 ARG A 12 4.573 -9.073 2.545 1.00 12.54 H new ATOM 0 HD3 ARG A 12 2.943 -9.665 2.795 1.00 12.54 H new ATOM 0 HE ARG A 12 3.402 -8.804 0.044 1.00 33.53 H new ATOM 0 HH11 ARG A 12 3.798 -11.427 2.375 1.00 14.22 H new ATOM 0 HH12 ARG A 12 3.843 -12.681 1.131 1.00 14.22 H new ATOM 0 HH21 ARG A 12 3.460 -10.421 -1.548 1.00 44.00 H new ATOM 0 HH22 ARG A 12 3.652 -12.114 -1.080 1.00 44.00 H new ATOM 237 N MET A 13 0.728 -7.275 5.291 1.00 52.42 N ATOM 238 CA MET A 13 1.205 -7.026 6.646 1.00 34.44 C ATOM 239 C MET A 13 0.161 -7.450 7.676 1.00 44.34 C ATOM 240 O MET A 13 0.482 -7.676 8.843 1.00 73.03 O ATOM 241 CB MET A 13 1.545 -5.546 6.827 1.00 12.21 C ATOM 242 CG MET A 13 0.653 -4.615 6.022 1.00 11.40 C ATOM 243 SD MET A 13 1.057 -2.876 6.274 1.00 42.40 S ATOM 244 CE MET A 13 -0.565 -2.197 6.614 1.00 1.24 C ATOM 0 H MET A 13 -0.100 -6.740 5.030 1.00 52.42 H new ATOM 0 HA MET A 13 2.106 -7.619 6.802 1.00 34.44 H new ATOM 0 HB2 MET A 13 1.465 -5.290 7.883 1.00 12.21 H new ATOM 0 HB3 MET A 13 2.583 -5.382 6.537 1.00 12.21 H new ATOM 0 HG2 MET A 13 0.745 -4.856 4.963 1.00 11.40 H new ATOM 0 HG3 MET A 13 -0.387 -4.786 6.298 1.00 11.40 H new ATOM 0 HE1 MET A 13 -0.481 -1.125 6.792 1.00 1.24 H new ATOM 0 HE2 MET A 13 -1.219 -2.373 5.760 1.00 1.24 H new ATOM 0 HE3 MET A 13 -0.984 -2.679 7.497 1.00 1.24 H new ATOM 254 N LYS A 14 -1.088 -7.555 7.236 1.00 11.22 N ATOM 255 CA LYS A 14 -2.179 -7.952 8.118 1.00 11.13 C ATOM 256 C LYS A 14 -2.226 -9.468 8.278 1.00 63.25 C ATOM 257 O LYS A 14 -3.300 -10.070 8.267 1.00 44.21 O ATOM 258 CB LYS A 14 -3.515 -7.445 7.571 1.00 12.41 C ATOM 259 CG LYS A 14 -4.457 -6.929 8.646 1.00 25.41 C ATOM 260 CD LYS A 14 -5.907 -6.999 8.197 1.00 4.35 C ATOM 261 CE LYS A 14 -6.642 -8.152 8.864 1.00 44.24 C ATOM 262 NZ LYS A 14 -7.677 -8.740 7.970 1.00 54.34 N ATOM 0 H LYS A 14 -1.370 -7.371 6.273 1.00 11.22 H new ATOM 0 HA LYS A 14 -2.001 -7.506 9.097 1.00 11.13 H new ATOM 0 HB2 LYS A 14 -3.325 -6.647 6.853 1.00 12.41 H new ATOM 0 HB3 LYS A 14 -4.005 -8.253 7.027 1.00 12.41 H new ATOM 0 HG2 LYS A 14 -4.328 -7.515 9.556 1.00 25.41 H new ATOM 0 HG3 LYS A 14 -4.201 -5.898 8.892 1.00 25.41 H new ATOM 0 HD2 LYS A 14 -6.408 -6.061 8.434 1.00 4.35 H new ATOM 0 HD3 LYS A 14 -5.948 -7.117 7.114 1.00 4.35 H new ATOM 0 HE2 LYS A 14 -5.926 -8.924 9.148 1.00 44.24 H new ATOM 0 HE3 LYS A 14 -7.112 -7.800 9.782 1.00 44.24 H new ATOM 0 HZ1 LYS A 14 -8.155 -9.522 8.460 1.00 54.34 H new ATOM 0 HZ2 LYS A 14 -8.374 -8.010 7.719 1.00 54.34 H new ATOM 0 HZ3 LYS A 14 -7.225 -9.099 7.105 1.00 54.34 H new ATOM 276 N TRP A 15 -1.056 -10.079 8.426 1.00 2.21 N ATOM 277 CA TRP A 15 -0.964 -11.525 8.589 1.00 31.31 C ATOM 278 C TRP A 15 -1.302 -11.935 10.018 1.00 12.54 C ATOM 279 O TRP A 15 -1.785 -13.041 10.261 1.00 52.24 O ATOM 280 CB TRP A 15 0.439 -12.012 8.224 1.00 22.44 C ATOM 281 CG TRP A 15 0.471 -12.859 6.988 1.00 24.43 C ATOM 282 CD1 TRP A 15 0.510 -12.421 5.695 1.00 23.24 C ATOM 283 CD2 TRP A 15 0.465 -14.290 6.929 1.00 4.23 C ATOM 284 NE1 TRP A 15 0.529 -13.493 4.836 1.00 31.31 N ATOM 285 CE2 TRP A 15 0.503 -14.651 5.568 1.00 11.22 C ATOM 286 CE3 TRP A 15 0.434 -15.301 7.893 1.00 2.14 C ATOM 287 CZ2 TRP A 15 0.509 -15.979 5.150 1.00 15.15 C ATOM 288 CZ3 TRP A 15 0.440 -16.619 7.477 1.00 14.42 C ATOM 289 CH2 TRP A 15 0.477 -16.948 6.116 1.00 63.32 C ATOM 0 H TRP A 15 -0.158 -9.595 8.436 1.00 2.21 H new ATOM 0 HA TRP A 15 -1.688 -11.988 7.918 1.00 31.31 H new ATOM 0 HB2 TRP A 15 1.090 -11.149 8.081 1.00 22.44 H new ATOM 0 HB3 TRP A 15 0.846 -12.584 9.058 1.00 22.44 H new ATOM 0 HD1 TRP A 15 0.524 -11.384 5.392 1.00 23.24 H new ATOM 0 HE1 TRP A 15 0.558 -13.436 3.818 1.00 31.31 H new ATOM 0 HE3 TRP A 15 0.406 -15.057 8.945 1.00 2.14 H new ATOM 0 HZ2 TRP A 15 0.538 -16.235 4.101 1.00 15.15 H new ATOM 0 HZ3 TRP A 15 0.416 -17.408 8.214 1.00 14.42 H new ATOM 0 HH2 TRP A 15 0.480 -17.987 5.823 1.00 63.32 H new ATOM 300 N LYS A 16 -1.046 -11.036 10.963 1.00 41.21 N ATOM 301 CA LYS A 16 -1.324 -11.302 12.369 1.00 34.31 C ATOM 302 C LYS A 16 -2.827 -11.378 12.621 1.00 21.43 C ATOM 303 O LYS A 16 -3.280 -12.074 13.531 1.00 41.51 O ATOM 304 CB LYS A 16 -0.703 -10.214 13.248 1.00 35.53 C ATOM 305 CG LYS A 16 -1.205 -8.816 12.931 1.00 32.35 C ATOM 306 CD LYS A 16 -0.074 -7.907 12.482 1.00 53.35 C ATOM 307 CE LYS A 16 0.656 -7.297 13.668 1.00 2.21 C ATOM 308 NZ LYS A 16 1.671 -6.295 13.239 1.00 0.14 N ATOM 0 H LYS A 16 -0.646 -10.116 10.780 1.00 41.21 H new ATOM 0 HA LYS A 16 -0.881 -12.264 12.626 1.00 34.31 H new ATOM 0 HB2 LYS A 16 -0.915 -10.439 14.293 1.00 35.53 H new ATOM 0 HB3 LYS A 16 0.380 -10.237 13.130 1.00 35.53 H new ATOM 0 HG2 LYS A 16 -1.963 -8.869 12.149 1.00 32.35 H new ATOM 0 HG3 LYS A 16 -1.686 -8.392 13.813 1.00 32.35 H new ATOM 0 HD2 LYS A 16 0.630 -8.474 11.873 1.00 53.35 H new ATOM 0 HD3 LYS A 16 -0.473 -7.113 11.851 1.00 53.35 H new ATOM 0 HE2 LYS A 16 -0.065 -6.822 14.333 1.00 2.21 H new ATOM 0 HE3 LYS A 16 1.144 -8.087 14.239 1.00 2.21 H new ATOM 0 HZ1 LYS A 16 2.147 -5.902 14.076 1.00 0.14 H new ATOM 0 HZ2 LYS A 16 2.374 -6.754 12.625 1.00 0.14 H new ATOM 0 HZ3 LYS A 16 1.202 -5.528 12.716 1.00 0.14 H new ATOM 322 N LYS A 17 -3.596 -10.661 11.809 1.00 5.54 N ATOM 323 CA LYS A 17 -5.048 -10.648 11.942 1.00 65.41 C ATOM 324 C LYS A 17 -5.706 -11.388 10.782 1.00 60.22 C ATOM 325 O LYS A 17 -6.582 -12.229 10.986 1.00 1.03 O ATOM 326 CB LYS A 17 -5.563 -9.209 12.001 1.00 42.43 C ATOM 327 CG LYS A 17 -5.226 -8.495 13.298 1.00 10.53 C ATOM 328 CD LYS A 17 -5.588 -7.020 13.234 1.00 61.14 C ATOM 329 CE LYS A 17 -6.055 -6.501 14.585 1.00 73.22 C ATOM 330 NZ LYS A 17 -7.249 -5.619 14.458 1.00 64.44 N ATOM 0 H LYS A 17 -3.237 -10.081 11.051 1.00 5.54 H new ATOM 0 HA LYS A 17 -5.308 -11.158 12.870 1.00 65.41 H new ATOM 0 HB2 LYS A 17 -5.143 -8.647 11.167 1.00 42.43 H new ATOM 0 HB3 LYS A 17 -6.645 -9.214 11.869 1.00 42.43 H new ATOM 0 HG2 LYS A 17 -5.760 -8.966 14.123 1.00 10.53 H new ATOM 0 HG3 LYS A 17 -4.161 -8.600 13.506 1.00 10.53 H new ATOM 0 HD2 LYS A 17 -4.723 -6.446 12.902 1.00 61.14 H new ATOM 0 HD3 LYS A 17 -6.374 -6.869 12.494 1.00 61.14 H new ATOM 0 HE2 LYS A 17 -6.293 -7.343 15.235 1.00 73.22 H new ATOM 0 HE3 LYS A 17 -5.245 -5.949 15.062 1.00 73.22 H new ATOM 0 HZ1 LYS A 17 -7.536 -5.286 15.400 1.00 64.44 H new ATOM 0 HZ2 LYS A 17 -7.015 -4.802 13.858 1.00 64.44 H new ATOM 0 HZ3 LYS A 17 -8.030 -6.153 14.026 1.00 64.44 H new TER 344 LYS A 17