USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 190 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.00798 K(o=0.008,f=-5.2!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -5.01! C(o=-7!,f=-5!) USER MOD Single : A 15 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 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 1.347 -0.871 -2.272 1.00 0.00 C ATOM 4 O LYS A 1 1.785 -1.981 -2.570 1.00 0.00 O ATOM 5 CB LYS A 1 3.524 -0.420 -0.999 1.00 0.00 C ATOM 6 CG LYS A 1 4.396 0.792 -0.665 1.00 0.00 C ATOM 7 CD LYS A 1 5.462 1.014 -1.741 1.00 0.00 C ATOM 8 CE LYS A 1 6.012 2.440 -1.681 1.00 0.00 C ATOM 9 NZ LYS A 1 7.100 2.617 -2.669 1.00 0.00 N ATOM 0 H1 LYS A 1 1.816 0.591 0.700 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.372 0.381 -0.168 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.250 -0.973 0.360 1.00 0.00 H new ATOM 0 HA LYS A 1 2.123 1.007 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.565 -1.139 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.916 -0.922 -1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.771 1.681 -0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.876 0.644 0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.275 0.301 -1.605 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.034 0.826 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.212 3.153 -1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.385 2.651 -0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.463 3.590 -2.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.870 1.949 -2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.733 2.436 -3.625 1.00 0.00 H new ATOM 23 N ASN A 2 0.248 -0.336 -2.784 1.00 0.00 N ATOM 24 CA ASN A 2 -0.543 -1.051 -3.771 1.00 0.00 C ATOM 25 C ASN A 2 -1.028 -2.372 -3.170 1.00 0.00 C ATOM 26 O ASN A 2 -0.567 -2.779 -2.104 1.00 0.00 O ATOM 27 CB ASN A 2 0.288 -1.374 -5.014 1.00 0.00 C ATOM 28 CG ASN A 2 -0.608 -1.814 -6.173 1.00 0.00 C ATOM 29 OD1 ASN A 2 -1.812 -1.619 -6.170 1.00 0.00 O ATOM 30 ND2 ASN A 2 0.044 -2.418 -7.162 1.00 0.00 N ATOM 0 H ASN A 2 -0.113 0.584 -2.534 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.383 -0.416 -4.054 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.865 -0.497 -5.308 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.003 -2.163 -4.783 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.466 -2.750 -7.981 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.054 -2.550 -7.102 1.00 0.00 H new ATOM 37 N LEU A 3 -1.951 -3.004 -3.878 1.00 0.00 N ATOM 38 CA LEU A 3 -2.503 -4.270 -3.428 1.00 0.00 C ATOM 39 C LEU A 3 -3.020 -5.055 -4.636 1.00 0.00 C ATOM 40 O LEU A 3 -4.163 -5.511 -4.642 1.00 0.00 O ATOM 41 CB LEU A 3 -3.561 -4.040 -2.346 1.00 0.00 C ATOM 42 CG LEU A 3 -3.497 -4.974 -1.136 1.00 0.00 C ATOM 43 CD1 LEU A 3 -3.643 -6.435 -1.564 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.220 -4.738 -0.328 1.00 0.00 C ATOM 0 H LEU A 3 -2.331 -2.663 -4.761 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.728 -4.877 -2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.473 -3.013 -1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.546 -4.136 -2.803 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.338 -4.744 -0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.594 -7.078 -0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.602 -6.574 -2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.837 -6.696 -2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.200 -5.415 0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.351 -4.924 -0.959 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.198 -3.707 0.025 1.00 0.00 H new ATOM 56 N ARG A 4 -2.154 -5.188 -5.630 1.00 0.00 N ATOM 57 CA ARG A 4 -2.509 -5.909 -6.840 1.00 0.00 C ATOM 58 C ARG A 4 -2.013 -7.354 -6.761 1.00 0.00 C ATOM 59 O ARG A 4 -1.062 -7.726 -7.447 1.00 0.00 O ATOM 60 CB ARG A 4 -1.909 -5.238 -8.077 1.00 0.00 C ATOM 61 CG ARG A 4 -2.693 -5.609 -9.337 1.00 0.00 C ATOM 62 CD ARG A 4 -2.313 -4.700 -10.507 1.00 0.00 C ATOM 63 NE ARG A 4 -1.262 -5.343 -11.327 1.00 0.00 N ATOM 64 CZ ARG A 4 0.049 -5.268 -11.060 1.00 0.00 C ATOM 65 NH1 ARG A 4 0.478 -4.579 -9.994 1.00 0.00 N ATOM 66 NH2 ARG A 4 0.932 -5.884 -11.859 1.00 0.00 N ATOM 0 H ARG A 4 -1.207 -4.808 -5.622 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.596 -5.898 -6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.914 -4.156 -7.947 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.868 -5.540 -8.190 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.495 -6.648 -9.600 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.762 -5.528 -9.141 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.191 -4.497 -11.120 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.957 -3.740 -10.132 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.554 -5.876 -12.146 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -0.193 -4.111 -9.385 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.476 -4.522 -9.791 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.606 -6.410 -12.670 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.930 -5.827 -11.656 1.00 0.00 H new ATOM 80 N ARG A 5 -2.680 -8.130 -5.920 1.00 0.00 N ATOM 81 CA ARG A 5 -2.319 -9.526 -5.742 1.00 0.00 C ATOM 82 C ARG A 5 -1.137 -9.651 -4.779 1.00 0.00 C ATOM 83 O ARG A 5 -0.704 -10.758 -4.462 1.00 0.00 O ATOM 84 CB ARG A 5 -1.949 -10.173 -7.079 1.00 0.00 C ATOM 85 CG ARG A 5 -2.492 -11.601 -7.166 1.00 0.00 C ATOM 86 CD ARG A 5 -3.856 -11.628 -7.859 1.00 0.00 C ATOM 87 NE ARG A 5 -4.418 -12.996 -7.818 1.00 0.00 N ATOM 88 CZ ARG A 5 -5.365 -13.445 -8.653 1.00 0.00 C ATOM 89 NH1 ARG A 5 -5.862 -12.636 -9.599 1.00 0.00 N ATOM 90 NH2 ARG A 5 -5.816 -14.702 -8.542 1.00 0.00 N ATOM 0 H ARG A 5 -3.469 -7.818 -5.354 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.185 -10.042 -5.328 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.350 -9.577 -7.899 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.865 -10.185 -7.194 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.789 -12.228 -7.714 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.581 -12.022 -6.164 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.536 -10.932 -7.368 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.754 -11.299 -8.893 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.062 -13.638 -7.110 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.519 -11.679 -9.683 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.583 -12.977 -10.235 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.438 -15.318 -7.822 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.537 -15.043 -9.178 1.00 0.00 H new ATOM 104 N ILE A 6 -0.649 -8.500 -4.340 1.00 0.00 N ATOM 105 CA ILE A 6 0.474 -8.466 -3.419 1.00 0.00 C ATOM 106 C ILE A 6 0.413 -9.689 -2.501 1.00 0.00 C ATOM 107 O ILE A 6 1.446 -10.249 -2.138 1.00 0.00 O ATOM 108 CB ILE A 6 0.510 -7.134 -2.666 1.00 0.00 C ATOM 109 CG1 ILE A 6 0.794 -5.973 -3.621 1.00 0.00 C ATOM 110 CG2 ILE A 6 1.512 -7.184 -1.511 1.00 0.00 C ATOM 111 CD1 ILE A 6 1.454 -4.806 -2.884 1.00 0.00 C ATOM 0 H ILE A 6 -1.011 -7.584 -4.605 1.00 0.00 H new ATOM 0 HA ILE A 6 1.416 -8.523 -3.965 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.474 -6.960 -2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.443 -6.312 -4.428 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.137 -5.639 -4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.518 -6.225 -0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.225 -7.971 -0.814 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.508 -7.391 -1.902 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.645 -3.994 -3.586 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.792 -4.454 -2.093 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.396 -5.138 -2.447 1.00 0.00 H new ATOM 123 N THR A 7 -0.809 -10.067 -2.153 1.00 0.00 N ATOM 124 CA THR A 7 -1.018 -11.214 -1.285 1.00 0.00 C ATOM 125 C THR A 7 -0.003 -12.314 -1.601 1.00 0.00 C ATOM 126 O THR A 7 0.436 -13.034 -0.705 1.00 0.00 O ATOM 127 CB THR A 7 -2.472 -11.665 -1.441 1.00 0.00 C ATOM 128 OG1 THR A 7 -3.116 -11.172 -0.269 1.00 0.00 O ATOM 129 CG2 THR A 7 -2.627 -13.184 -1.340 1.00 0.00 C ATOM 0 H THR A 7 -1.664 -9.600 -2.456 1.00 0.00 H new ATOM 0 HA THR A 7 -0.853 -10.955 -0.239 1.00 0.00 H new ATOM 0 HB THR A 7 -2.857 -11.323 -2.402 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.064 -11.418 -0.289 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.677 -13.451 -1.457 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.041 -13.663 -2.125 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.273 -13.522 -0.366 1.00 0.00 H new ATOM 137 N ARG A 8 0.340 -12.410 -2.877 1.00 0.00 N ATOM 138 CA ARG A 8 1.295 -13.411 -3.322 1.00 0.00 C ATOM 139 C ARG A 8 2.674 -13.134 -2.719 1.00 0.00 C ATOM 140 O ARG A 8 3.310 -14.035 -2.175 1.00 0.00 O ATOM 141 CB ARG A 8 1.406 -13.426 -4.847 1.00 0.00 C ATOM 142 CG ARG A 8 1.647 -14.845 -5.366 1.00 0.00 C ATOM 143 CD ARG A 8 3.140 -15.107 -5.575 1.00 0.00 C ATOM 144 NE ARG A 8 3.330 -16.307 -6.420 1.00 0.00 N ATOM 145 CZ ARG A 8 4.457 -17.031 -6.454 1.00 0.00 C ATOM 146 NH1 ARG A 8 5.502 -16.681 -5.691 1.00 0.00 N ATOM 147 NH2 ARG A 8 4.540 -18.104 -7.252 1.00 0.00 N ATOM 0 H ARG A 8 -0.026 -11.811 -3.617 1.00 0.00 H new ATOM 0 HA ARG A 8 0.937 -14.384 -2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.492 -13.025 -5.286 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.223 -12.776 -5.162 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.243 -15.568 -4.658 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.114 -14.987 -6.306 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.607 -14.242 -6.047 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.631 -15.249 -4.612 1.00 0.00 H new ATOM 0 HE ARG A 8 2.555 -16.601 -7.014 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.439 -15.863 -5.084 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.360 -17.232 -5.717 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.745 -18.370 -7.834 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.398 -18.655 -7.278 1.00 0.00 H new ATOM 161 N LYS A 9 3.094 -11.883 -2.835 1.00 0.00 N ATOM 162 CA LYS A 9 4.386 -11.476 -2.309 1.00 0.00 C ATOM 163 C LYS A 9 4.379 -11.619 -0.786 1.00 0.00 C ATOM 164 O LYS A 9 5.415 -11.889 -0.179 1.00 0.00 O ATOM 165 CB LYS A 9 4.742 -10.069 -2.792 1.00 0.00 C ATOM 166 CG LYS A 9 5.318 -10.105 -4.210 1.00 0.00 C ATOM 167 CD LYS A 9 6.561 -9.220 -4.319 1.00 0.00 C ATOM 168 CE LYS A 9 6.736 -8.695 -5.745 1.00 0.00 C ATOM 169 NZ LYS A 9 6.724 -7.215 -5.757 1.00 0.00 N ATOM 0 H LYS A 9 2.563 -11.138 -3.285 1.00 0.00 H new ATOM 0 HA LYS A 9 5.174 -12.127 -2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.853 -9.438 -2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.466 -9.620 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.573 -11.131 -4.477 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.564 -9.768 -4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.477 -8.382 -3.627 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.444 -9.789 -4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.675 -9.060 -6.161 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.936 -9.076 -6.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.844 -6.875 -6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.818 -6.872 -5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.502 -6.857 -5.167 1.00 0.00 H new ATOM 183 N ILE A 10 3.200 -11.432 -0.211 1.00 0.00 N ATOM 184 CA ILE A 10 3.045 -11.537 1.230 1.00 0.00 C ATOM 185 C ILE A 10 3.464 -12.937 1.683 1.00 0.00 C ATOM 186 O ILE A 10 4.265 -13.081 2.605 1.00 0.00 O ATOM 187 CB ILE A 10 1.622 -11.157 1.645 1.00 0.00 C ATOM 188 CG1 ILE A 10 1.211 -9.818 1.030 1.00 0.00 C ATOM 189 CG2 ILE A 10 1.476 -11.158 3.168 1.00 0.00 C ATOM 190 CD1 ILE A 10 1.679 -8.649 1.899 1.00 0.00 C ATOM 0 H ILE A 10 2.343 -11.208 -0.717 1.00 0.00 H new ATOM 0 HA ILE A 10 3.700 -10.828 1.736 1.00 0.00 H new ATOM 0 HB ILE A 10 0.939 -11.913 1.256 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.637 -9.727 0.031 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.127 -9.782 0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.455 -10.885 3.436 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.698 -12.153 3.554 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.170 -10.437 3.601 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.374 -7.709 1.439 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.232 -8.730 2.890 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.765 -8.674 1.988 1.00 0.00 H new ATOM 202 N ILE A 11 2.904 -13.934 1.013 1.00 0.00 N ATOM 203 CA ILE A 11 3.210 -15.317 1.335 1.00 0.00 C ATOM 204 C ILE A 11 4.655 -15.622 0.935 1.00 0.00 C ATOM 205 O ILE A 11 5.332 -16.409 1.595 1.00 0.00 O ATOM 206 CB ILE A 11 2.184 -16.255 0.696 1.00 0.00 C ATOM 207 CG1 ILE A 11 2.205 -16.135 -0.829 1.00 0.00 C ATOM 208 CG2 ILE A 11 0.786 -16.013 1.271 1.00 0.00 C ATOM 209 CD1 ILE A 11 1.412 -17.269 -1.480 1.00 0.00 C ATOM 0 H ILE A 11 2.240 -13.811 0.249 1.00 0.00 H new ATOM 0 HA ILE A 11 3.135 -15.484 2.410 1.00 0.00 H new ATOM 0 HB ILE A 11 2.460 -17.280 0.942 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.784 -15.175 -1.127 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.235 -16.156 -1.185 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.076 -16.693 0.800 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.799 -16.190 2.346 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.486 -14.983 1.077 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.443 -17.159 -2.564 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.850 -18.227 -1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.377 -17.230 -1.141 1.00 0.00 H new ATOM 221 N HIS A 12 5.084 -14.983 -0.143 1.00 0.00 N ATOM 222 CA HIS A 12 6.436 -15.176 -0.639 1.00 0.00 C ATOM 223 C HIS A 12 7.441 -14.767 0.439 1.00 0.00 C ATOM 224 O HIS A 12 8.311 -15.552 0.812 1.00 0.00 O ATOM 225 CB HIS A 12 6.643 -14.429 -1.957 1.00 0.00 C ATOM 226 CG HIS A 12 8.092 -14.164 -2.292 1.00 0.00 C ATOM 227 ND1 HIS A 12 9.121 -13.728 -1.511 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 8.613 -14.345 -3.561 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 10.213 -13.649 -2.261 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 9.900 -14.031 -3.533 1.00 0.00 N flip ATOM 0 H HIS A 12 4.519 -14.331 -0.687 1.00 0.00 H new ATOM 0 HA HIS A 12 6.600 -16.231 -0.858 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.194 -15.007 -2.765 1.00 0.00 H new ATOM 0 HB3 HIS A 12 6.112 -13.478 -1.911 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.064 -14.684 -4.427 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.188 -13.334 -1.921 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.544 -14.068 -4.323 1.00 0.00 H new ATOM 239 N ILE A 13 7.287 -13.538 0.910 1.00 0.00 N ATOM 240 CA ILE A 13 8.171 -13.014 1.938 1.00 0.00 C ATOM 241 C ILE A 13 8.389 -14.083 3.010 1.00 0.00 C ATOM 242 O ILE A 13 9.512 -14.538 3.219 1.00 0.00 O ATOM 243 CB ILE A 13 7.629 -11.693 2.488 1.00 0.00 C ATOM 244 CG1 ILE A 13 7.361 -10.697 1.357 1.00 0.00 C ATOM 245 CG2 ILE A 13 8.567 -11.116 3.550 1.00 0.00 C ATOM 246 CD1 ILE A 13 8.391 -9.566 1.368 1.00 0.00 C ATOM 0 H ILE A 13 6.563 -12.890 0.599 1.00 0.00 H new ATOM 0 HA ILE A 13 9.149 -12.780 1.517 1.00 0.00 H new ATOM 0 HB ILE A 13 6.674 -11.891 2.975 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.393 -11.213 0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.359 -10.282 1.463 1.00 0.00 H new ATOM 0 HG21 ILE A 13 8.159 -10.177 3.925 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.664 -11.824 4.373 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.548 -10.935 3.110 1.00 0.00 H new ATOM 0 HD11 ILE A 13 8.178 -8.872 0.555 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.340 -9.037 2.319 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.390 -9.982 1.238 1.00 0.00 H new ATOM 258 N ILE A 14 7.296 -14.453 3.662 1.00 0.00 N ATOM 259 CA ILE A 14 7.353 -15.460 4.708 1.00 0.00 C ATOM 260 C ILE A 14 8.089 -16.694 4.182 1.00 0.00 C ATOM 261 O ILE A 14 8.934 -17.260 4.874 1.00 0.00 O ATOM 262 CB ILE A 14 5.951 -15.761 5.240 1.00 0.00 C ATOM 263 CG1 ILE A 14 5.123 -14.480 5.360 1.00 0.00 C ATOM 264 CG2 ILE A 14 6.018 -16.526 6.563 1.00 0.00 C ATOM 265 CD1 ILE A 14 6.006 -13.292 5.748 1.00 0.00 C ATOM 0 H ILE A 14 6.366 -14.073 3.486 1.00 0.00 H new ATOM 0 HA ILE A 14 7.920 -15.090 5.562 1.00 0.00 H new ATOM 0 HB ILE A 14 5.445 -16.406 4.521 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.625 -14.274 4.412 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.341 -14.616 6.107 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.007 -16.727 6.919 1.00 0.00 H new ATOM 0 HG22 ILE A 14 6.544 -17.469 6.412 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.551 -15.928 7.302 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.393 -12.394 5.827 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.483 -13.491 6.708 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.771 -13.144 4.986 1.00 0.00 H new ATOM 277 N LYS A 15 7.742 -17.075 2.961 1.00 0.00 N ATOM 278 CA LYS A 15 8.359 -18.232 2.334 1.00 0.00 C ATOM 279 C LYS A 15 9.788 -17.878 1.917 1.00 0.00 C ATOM 280 O LYS A 15 10.563 -18.756 1.538 1.00 0.00 O ATOM 281 CB LYS A 15 7.491 -18.743 1.183 1.00 0.00 C ATOM 282 CG LYS A 15 6.936 -20.135 1.491 1.00 0.00 C ATOM 283 CD LYS A 15 5.599 -20.362 0.782 1.00 0.00 C ATOM 284 CE LYS A 15 4.445 -19.753 1.581 1.00 0.00 C ATOM 285 NZ LYS A 15 3.146 -20.108 0.967 1.00 0.00 N ATOM 0 H LYS A 15 7.042 -16.603 2.389 1.00 0.00 H new ATOM 0 HA LYS A 15 8.428 -19.058 3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.668 -18.050 1.008 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.080 -18.777 0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.652 -20.894 1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.805 -20.248 2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.631 -19.918 -0.213 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.430 -21.431 0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.478 -20.112 2.610 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.552 -18.669 1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.373 -19.687 1.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.111 -19.745 -0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.039 -21.142 0.954 1.00 0.00 H new ATOM 299 N LYS A 16 10.094 -16.592 2.001 1.00 0.00 N ATOM 300 CA LYS A 16 11.416 -16.112 1.637 1.00 0.00 C ATOM 301 C LYS A 16 12.124 -15.583 2.886 1.00 0.00 C ATOM 302 O LYS A 16 13.332 -15.754 3.040 1.00 0.00 O ATOM 303 CB LYS A 16 11.322 -15.089 0.504 1.00 0.00 C ATOM 304 CG LYS A 16 12.127 -15.545 -0.715 1.00 0.00 C ATOM 305 CD LYS A 16 13.470 -16.144 -0.293 1.00 0.00 C ATOM 306 CE LYS A 16 14.609 -15.600 -1.157 1.00 0.00 C ATOM 307 NZ LYS A 16 15.899 -15.700 -0.438 1.00 0.00 N ATOM 0 H LYS A 16 9.449 -15.867 2.316 1.00 0.00 H new ATOM 0 HA LYS A 16 12.023 -16.929 1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 16 10.278 -14.947 0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.693 -14.124 0.849 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.556 -16.284 -1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.295 -14.699 -1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.662 -15.913 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.431 -17.230 -0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.663 -16.158 -2.092 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.411 -14.560 -1.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.661 -15.326 -1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.850 -15.148 0.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.094 -16.696 -0.211 1.00 0.00 H new ATOM 321 N TYR A 17 11.340 -14.949 3.747 1.00 0.00 N ATOM 322 CA TYR A 17 11.876 -14.393 4.978 1.00 0.00 C ATOM 323 C TYR A 17 11.606 -15.322 6.163 1.00 0.00 C ATOM 324 O TYR A 17 11.873 -14.966 7.309 1.00 0.00 O ATOM 325 CB TYR A 17 11.137 -13.073 5.201 1.00 0.00 C ATOM 326 CG TYR A 17 11.981 -11.830 4.913 1.00 0.00 C ATOM 327 CD1 TYR A 17 12.629 -11.702 3.701 1.00 0.00 C ATOM 328 CD2 TYR A 17 12.094 -10.837 5.864 1.00 0.00 C ATOM 329 CE1 TYR A 17 13.424 -10.532 3.430 1.00 0.00 C ATOM 330 CE2 TYR A 17 12.889 -9.667 5.593 1.00 0.00 C ATOM 331 CZ TYR A 17 13.515 -9.572 4.389 1.00 0.00 C ATOM 332 OH TYR A 17 14.265 -8.468 4.132 1.00 0.00 O ATOM 0 H TYR A 17 10.338 -14.808 3.616 1.00 0.00 H new ATOM 0 HA TYR A 17 12.955 -14.260 4.901 1.00 0.00 H new ATOM 0 HB2 TYR A 17 10.251 -13.053 4.566 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.790 -13.033 6.234 1.00 0.00 H new ATOM 0 HD1 TYR A 17 12.540 -12.479 2.956 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.586 -10.937 6.812 1.00 0.00 H new ATOM 0 HE1 TYR A 17 13.937 -10.420 2.486 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.986 -8.883 6.329 1.00 0.00 H new ATOM 0 HH TYR A 17 14.238 -7.867 4.906 1.00 0.00 H new ATOM 342 N GLY A 18 11.079 -16.496 5.845 1.00 0.00 N ATOM 343 CA GLY A 18 10.769 -17.479 6.869 1.00 0.00 C ATOM 344 C GLY A 18 11.759 -17.390 8.032 1.00 0.00 C ATOM 345 O GLY A 18 12.054 -18.393 8.679 1.00 0.00 O ATOM 0 H GLY A 18 10.859 -16.788 4.893 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.755 -17.319 7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.798 -18.480 6.438 1.00 0.00 H new TER 349 GLY A 18