USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 261 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: X 16 LYS NZ :NH3+ -119:sc= -0.951 (180deg=-4.19!) USER MOD Set 1.2: X 20 LYS NZ :NH3+ -122:sc= -0.179 (180deg=-0.35) USER MOD Set 2.1: X 5 LYS NZ :NH3+ 167:sc= -0.93 (180deg=-1.44) USER MOD Set 2.2: X 9 LYS NZ :NH3+ -163:sc= -0.0207 (180deg=-0.419) USER MOD Single : X 1 ALA N :NH3+ -114:sc= 0.107 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 135:sc= -0.192 (180deg=-1.06) USER MOD Single : X 11 LYS NZ :NH3+ -161:sc= -0.439 (180deg=-1.16) USER MOD Single : X 12 ASN : amide:sc= -1.75! C(o=-1.7!,f=-5!) USER MOD Single : X 15 LYS NZ :NH3+ -161:sc= -0.763 (180deg=-1.05) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 66.418 15.004 -3.020 1.00 0.00 N ATOM 2 CA ALA X 1 65.223 14.192 -3.221 1.00 0.00 C ATOM 3 C ALA X 1 65.394 12.820 -2.575 1.00 0.00 C ATOM 4 O ALA X 1 66.459 12.500 -2.048 1.00 0.00 O ATOM 5 CB ALA X 1 64.953 14.034 -4.709 1.00 0.00 C ATOM 0 H1 ALA X 1 66.189 15.814 -2.409 1.00 0.00 H new ATOM 0 H2 ALA X 1 67.157 14.428 -2.569 1.00 0.00 H new ATOM 0 H3 ALA X 1 66.761 15.350 -3.939 1.00 0.00 H new ATOM 0 HA ALA X 1 64.376 14.693 -2.752 1.00 0.00 H new ATOM 0 HB1 ALA X 1 64.060 13.427 -4.854 1.00 0.00 H new ATOM 0 HB2 ALA X 1 64.801 15.016 -5.158 1.00 0.00 H new ATOM 0 HB3 ALA X 1 65.804 13.546 -5.183 1.00 0.00 H new ATOM 13 N TRP X 2 64.337 12.013 -2.621 1.00 0.00 N ATOM 14 CA TRP X 2 64.381 10.676 -2.037 1.00 0.00 C ATOM 15 C TRP X 2 63.223 9.829 -2.555 1.00 0.00 C ATOM 16 O TRP X 2 62.306 9.489 -1.807 1.00 0.00 O ATOM 17 CB TRP X 2 64.308 10.769 -0.510 1.00 0.00 C ATOM 18 CG TRP X 2 64.596 9.429 0.090 1.00 0.00 C ATOM 19 CD1 TRP X 2 65.746 8.734 -0.078 1.00 0.00 C ATOM 20 CD2 TRP X 2 63.745 8.616 0.949 1.00 0.00 C ATOM 21 NE1 TRP X 2 65.658 7.542 0.622 1.00 0.00 N ATOM 22 CE2 TRP X 2 64.447 7.419 1.272 1.00 0.00 C ATOM 23 CE3 TRP X 2 62.441 8.793 1.478 1.00 0.00 C ATOM 24 CZ2 TRP X 2 63.875 6.430 2.092 1.00 0.00 C ATOM 25 CZ3 TRP X 2 61.862 7.801 2.304 1.00 0.00 C ATOM 26 CH2 TRP X 2 62.578 6.622 2.610 1.00 0.00 C ATOM 0 H TRP X 2 63.446 12.259 -3.053 1.00 0.00 H new ATOM 0 HA TRP X 2 65.320 10.203 -2.326 1.00 0.00 H new ATOM 0 HB2 TRP X 2 65.026 11.503 -0.146 1.00 0.00 H new ATOM 0 HB3 TRP X 2 63.319 11.111 -0.203 1.00 0.00 H new ATOM 0 HD1 TRP X 2 66.594 9.057 -0.663 1.00 0.00 H new ATOM 0 HE1 TRP X 2 66.398 6.841 0.653 1.00 0.00 H new ATOM 0 HE3 TRP X 2 61.886 9.691 1.249 1.00 0.00 H new ATOM 0 HZ2 TRP X 2 64.425 5.530 2.323 1.00 0.00 H new ATOM 0 HZ3 TRP X 2 60.869 7.946 2.702 1.00 0.00 H new ATOM 0 HH2 TRP X 2 62.132 5.868 3.241 1.00 0.00 H new ATOM 37 N LYS X 3 63.273 9.494 -3.840 1.00 0.00 N ATOM 38 CA LYS X 3 62.225 8.686 -4.455 1.00 0.00 C ATOM 39 C LYS X 3 60.849 9.292 -4.168 1.00 0.00 C ATOM 40 O LYS X 3 59.852 8.580 -4.061 1.00 0.00 O ATOM 41 CB LYS X 3 62.299 7.242 -3.922 1.00 0.00 C ATOM 42 CG LYS X 3 61.609 6.272 -4.893 1.00 0.00 C ATOM 43 CD LYS X 3 61.829 4.835 -4.417 1.00 0.00 C ATOM 44 CE LYS X 3 61.072 3.872 -5.334 1.00 0.00 C ATOM 45 NZ LYS X 3 61.313 2.470 -4.889 1.00 0.00 N ATOM 0 H LYS X 3 64.024 9.768 -4.474 1.00 0.00 H new ATOM 0 HA LYS X 3 62.375 8.672 -5.535 1.00 0.00 H new ATOM 0 HB2 LYS X 3 63.341 6.951 -3.788 1.00 0.00 H new ATOM 0 HB3 LYS X 3 61.823 7.185 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS X 3 60.542 6.490 -4.946 1.00 0.00 H new ATOM 0 HG3 LYS X 3 62.010 6.399 -5.898 1.00 0.00 H new ATOM 0 HD2 LYS X 3 62.893 4.598 -4.422 1.00 0.00 H new ATOM 0 HD3 LYS X 3 61.482 4.724 -3.390 1.00 0.00 H new ATOM 0 HE2 LYS X 3 60.005 4.094 -5.311 1.00 0.00 H new ATOM 0 HE3 LYS X 3 61.402 4.000 -6.365 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 60.799 1.815 -5.512 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 62.331 2.262 -4.933 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 60.978 2.354 -3.912 1.00 0.00 H new ATOM 59 N GLU X 4 60.809 10.616 -4.051 1.00 0.00 N ATOM 60 CA GLU X 4 59.557 11.319 -3.785 1.00 0.00 C ATOM 61 C GLU X 4 58.793 10.667 -2.634 1.00 0.00 C ATOM 62 O GLU X 4 57.618 10.332 -2.773 1.00 0.00 O ATOM 63 CB GLU X 4 58.684 11.319 -5.041 1.00 0.00 C ATOM 64 CG GLU X 4 59.449 11.970 -6.194 1.00 0.00 C ATOM 65 CD GLU X 4 58.640 11.835 -7.486 1.00 0.00 C ATOM 66 OE1 GLU X 4 58.445 12.841 -8.147 1.00 0.00 O ATOM 67 OE2 GLU X 4 58.227 10.728 -7.791 1.00 0.00 O ATOM 0 H GLU X 4 61.625 11.222 -4.136 1.00 0.00 H new ATOM 0 HA GLU X 4 59.798 12.344 -3.503 1.00 0.00 H new ATOM 0 HB2 GLU X 4 58.407 10.298 -5.305 1.00 0.00 H new ATOM 0 HB3 GLU X 4 57.758 11.862 -4.853 1.00 0.00 H new ATOM 0 HG2 GLU X 4 59.631 13.022 -5.975 1.00 0.00 H new ATOM 0 HG3 GLU X 4 60.423 11.496 -6.311 1.00 0.00 H new ATOM 74 N LYS X 5 59.464 10.501 -1.499 1.00 0.00 N ATOM 75 CA LYS X 5 58.839 9.900 -0.327 1.00 0.00 C ATOM 76 C LYS X 5 58.198 8.568 -0.685 1.00 0.00 C ATOM 77 O LYS X 5 57.241 8.141 -0.040 1.00 0.00 O ATOM 78 CB LYS X 5 57.758 10.838 0.215 1.00 0.00 C ATOM 79 CG LYS X 5 58.384 12.169 0.699 1.00 0.00 C ATOM 80 CD LYS X 5 58.875 12.051 2.168 1.00 0.00 C ATOM 81 CE LYS X 5 57.767 12.469 3.150 1.00 0.00 C ATOM 82 NZ LYS X 5 56.616 11.528 3.047 1.00 0.00 N ATOM 0 H LYS X 5 60.438 10.773 -1.366 1.00 0.00 H new ATOM 0 HA LYS X 5 59.609 9.736 0.427 1.00 0.00 H new ATOM 0 HB2 LYS X 5 57.020 11.038 -0.562 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.231 10.357 1.039 1.00 0.00 H new ATOM 0 HG2 LYS X 5 59.220 12.438 0.053 1.00 0.00 H new ATOM 0 HG3 LYS X 5 57.649 12.970 0.621 1.00 0.00 H new ATOM 0 HD2 LYS X 5 59.180 11.025 2.373 1.00 0.00 H new ATOM 0 HD3 LYS X 5 59.753 12.680 2.314 1.00 0.00 H new ATOM 0 HE2 LYS X 5 58.155 12.473 4.169 1.00 0.00 H new ATOM 0 HE3 LYS X 5 57.438 13.485 2.930 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 55.974 11.676 3.851 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 56.104 11.702 2.158 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 56.966 10.549 3.059 1.00 0.00 H new ATOM 96 N ILE X 6 58.710 7.919 -1.727 1.00 0.00 N ATOM 97 CA ILE X 6 58.146 6.646 -2.159 1.00 0.00 C ATOM 98 C ILE X 6 56.636 6.804 -2.328 1.00 0.00 C ATOM 99 O ILE X 6 55.862 5.907 -1.998 1.00 0.00 O ATOM 100 CB ILE X 6 58.437 5.529 -1.126 1.00 0.00 C ATOM 101 CG1 ILE X 6 59.869 5.698 -0.598 1.00 0.00 C ATOM 102 CG2 ILE X 6 58.285 4.148 -1.785 1.00 0.00 C ATOM 103 CD1 ILE X 6 60.228 4.536 0.335 1.00 0.00 C ATOM 0 H ILE X 6 59.502 8.248 -2.280 1.00 0.00 H new ATOM 0 HA ILE X 6 58.605 6.362 -3.106 1.00 0.00 H new ATOM 0 HB ILE X 6 57.728 5.602 -0.301 1.00 0.00 H new ATOM 0 HG12 ILE X 6 60.570 5.735 -1.432 1.00 0.00 H new ATOM 0 HG13 ILE X 6 59.959 6.644 -0.064 1.00 0.00 H new ATOM 0 HG21 ILE X 6 58.492 3.370 -1.050 1.00 0.00 H new ATOM 0 HG22 ILE X 6 57.268 4.033 -2.159 1.00 0.00 H new ATOM 0 HG23 ILE X 6 58.988 4.061 -2.614 1.00 0.00 H new ATOM 0 HD11 ILE X 6 61.246 4.666 0.703 1.00 0.00 H new ATOM 0 HD12 ILE X 6 59.536 4.519 1.177 1.00 0.00 H new ATOM 0 HD13 ILE X 6 60.158 3.596 -0.211 1.00 0.00 H new ATOM 115 N ARG X 7 56.243 7.979 -2.818 1.00 0.00 N ATOM 116 CA ARG X 7 54.836 8.310 -3.017 1.00 0.00 C ATOM 117 C ARG X 7 54.128 8.404 -1.678 1.00 0.00 C ATOM 118 O ARG X 7 53.080 7.789 -1.485 1.00 0.00 O ATOM 119 CB ARG X 7 54.127 7.265 -3.889 1.00 0.00 C ATOM 120 CG ARG X 7 54.949 6.988 -5.152 1.00 0.00 C ATOM 121 CD ARG X 7 54.317 5.831 -5.931 1.00 0.00 C ATOM 122 NE ARG X 7 54.935 5.750 -7.284 1.00 0.00 N ATOM 123 CZ ARG X 7 54.707 6.688 -8.162 1.00 0.00 C ATOM 124 NH1 ARG X 7 55.490 6.818 -9.198 1.00 0.00 N ATOM 125 NH2 ARG X 7 53.695 7.497 -8.004 1.00 0.00 N ATOM 0 H ARG X 7 56.888 8.723 -3.086 1.00 0.00 H new ATOM 0 HA ARG X 7 54.795 9.271 -3.529 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.990 6.342 -3.325 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.134 7.622 -4.163 1.00 0.00 H new ATOM 0 HG2 ARG X 7 54.989 7.881 -5.776 1.00 0.00 H new ATOM 0 HG3 ARG X 7 55.976 6.741 -4.883 1.00 0.00 H new ATOM 0 HD2 ARG X 7 54.465 4.893 -5.395 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.241 5.982 -6.019 1.00 0.00 H new ATOM 0 HE ARG X 7 55.536 4.962 -7.524 1.00 0.00 H new ATOM 0 HH11 ARG X 7 56.281 6.186 -9.322 1.00 0.00 H new ATOM 0 HH12 ARG X 7 55.311 7.552 -9.884 1.00 0.00 H new ATOM 0 HH21 ARG X 7 53.083 7.396 -7.194 1.00 0.00 H new ATOM 0 HH22 ARG X 7 53.516 8.230 -8.690 1.00 0.00 H new ATOM 139 N LYS X 8 54.701 9.166 -0.747 1.00 0.00 N ATOM 140 CA LYS X 8 54.084 9.300 0.564 1.00 0.00 C ATOM 141 C LYS X 8 53.962 7.968 1.246 1.00 0.00 C ATOM 142 O LYS X 8 54.757 7.056 1.022 1.00 0.00 O ATOM 143 CB LYS X 8 52.739 9.963 0.448 1.00 0.00 C ATOM 144 CG LYS X 8 52.834 11.208 -0.450 1.00 0.00 C ATOM 145 CD LYS X 8 53.888 12.181 0.100 1.00 0.00 C ATOM 146 CE LYS X 8 53.693 13.566 -0.525 1.00 0.00 C ATOM 147 NZ LYS X 8 52.350 14.093 -0.155 1.00 0.00 N ATOM 0 H LYS X 8 55.569 9.686 -0.874 1.00 0.00 H new ATOM 0 HA LYS X 8 54.729 9.930 1.177 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.015 9.262 0.034 1.00 0.00 H new ATOM 0 HB3 LYS X 8 52.379 10.246 1.437 1.00 0.00 H new ATOM 0 HG2 LYS X 8 53.096 10.913 -1.466 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.864 11.703 -0.502 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.805 12.247 1.185 1.00 0.00 H new ATOM 0 HD3 LYS X 8 54.889 11.810 -0.121 1.00 0.00 H new ATOM 0 HE2 LYS X 8 54.471 14.246 -0.178 1.00 0.00 H new ATOM 0 HE3 LYS X 8 53.785 13.504 -1.609 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 52.436 15.088 0.137 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 51.713 14.026 -0.974 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 51.962 13.534 0.631 1.00 0.00 H new ATOM 161 N LYS X 9 52.947 7.861 2.067 1.00 0.00 N ATOM 162 CA LYS X 9 52.676 6.655 2.783 1.00 0.00 C ATOM 163 C LYS X 9 51.254 6.734 3.092 1.00 0.00 C ATOM 164 O LYS X 9 50.859 7.249 4.134 1.00 0.00 O ATOM 165 CB LYS X 9 53.545 6.520 4.045 1.00 0.00 C ATOM 166 CG LYS X 9 53.772 7.900 4.670 1.00 0.00 C ATOM 167 CD LYS X 9 54.592 7.748 5.953 1.00 0.00 C ATOM 168 CE LYS X 9 54.718 9.108 6.642 1.00 0.00 C ATOM 169 NZ LYS X 9 55.437 10.055 5.744 1.00 0.00 N ATOM 0 H LYS X 9 52.287 8.616 2.253 1.00 0.00 H new ATOM 0 HA LYS X 9 52.918 5.766 2.201 1.00 0.00 H new ATOM 0 HB2 LYS X 9 53.058 5.861 4.764 1.00 0.00 H new ATOM 0 HB3 LYS X 9 54.502 6.064 3.791 1.00 0.00 H new ATOM 0 HG2 LYS X 9 54.294 8.549 3.966 1.00 0.00 H new ATOM 0 HG3 LYS X 9 52.815 8.373 4.891 1.00 0.00 H new ATOM 0 HD2 LYS X 9 54.112 7.033 6.621 1.00 0.00 H new ATOM 0 HD3 LYS X 9 55.581 7.353 5.721 1.00 0.00 H new ATOM 0 HE2 LYS X 9 53.729 9.498 6.883 1.00 0.00 H new ATOM 0 HE3 LYS X 9 55.257 9.002 7.583 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 55.776 10.868 6.297 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 56.247 9.571 5.306 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 54.790 10.388 5.001 1.00 0.00 H new ATOM 183 N LEU X 10 50.464 6.351 2.097 1.00 0.00 N ATOM 184 CA LEU X 10 49.072 6.535 2.240 1.00 0.00 C ATOM 185 C LEU X 10 48.913 7.939 2.170 1.00 0.00 C ATOM 186 O LEU X 10 48.323 8.478 3.005 1.00 0.00 O ATOM 187 CB LEU X 10 48.520 5.883 3.539 1.00 0.00 C ATOM 188 CG LEU X 10 49.157 4.464 3.771 1.00 0.00 C ATOM 189 CD1 LEU X 10 49.893 4.412 5.118 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.064 3.381 3.778 1.00 0.00 C ATOM 0 H LEU X 10 50.772 5.928 1.221 1.00 0.00 H new ATOM 0 HA LEU X 10 48.487 6.036 1.468 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.735 6.526 4.393 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.436 5.793 3.473 1.00 0.00 H new ATOM 0 HG LEU X 10 49.861 4.282 2.959 1.00 0.00 H new ATOM 0 HD11 LEU X 10 50.326 3.422 5.258 1.00 0.00 H new ATOM 0 HD12 LEU X 10 50.686 5.160 5.128 1.00 0.00 H new ATOM 0 HD13 LEU X 10 49.190 4.618 5.925 1.00 0.00 H new ATOM 0 HD21 LEU X 10 48.520 2.404 3.940 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.353 3.586 4.579 1.00 0.00 H new ATOM 0 HD23 LEU X 10 47.543 3.384 2.821 1.00 0.00 H new ATOM 202 N LYS X 11 49.494 8.512 1.094 1.00 0.00 N ATOM 203 CA LYS X 11 49.397 9.905 0.813 1.00 0.00 C ATOM 204 C LYS X 11 48.595 10.662 1.814 1.00 0.00 C ATOM 205 O LYS X 11 47.562 11.276 1.552 1.00 0.00 O ATOM 206 CB LYS X 11 49.053 10.161 -0.675 1.00 0.00 C ATOM 207 CG LYS X 11 50.036 9.434 -1.628 1.00 0.00 C ATOM 208 CD LYS X 11 49.398 9.205 -3.004 1.00 0.00 C ATOM 209 CE LYS X 11 50.420 8.545 -3.932 1.00 0.00 C ATOM 210 NZ LYS X 11 51.496 9.522 -4.261 1.00 0.00 N ATOM 0 H LYS X 11 50.041 7.991 0.409 1.00 0.00 H new ATOM 0 HA LYS X 11 50.388 10.340 0.944 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.036 9.824 -0.876 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.079 11.232 -0.875 1.00 0.00 H new ATOM 0 HG2 LYS X 11 50.945 10.025 -1.738 1.00 0.00 H new ATOM 0 HG3 LYS X 11 50.328 8.477 -1.195 1.00 0.00 H new ATOM 0 HD2 LYS X 11 48.516 8.573 -2.908 1.00 0.00 H new ATOM 0 HD3 LYS X 11 49.066 10.154 -3.426 1.00 0.00 H new ATOM 0 HE2 LYS X 11 50.848 7.665 -3.452 1.00 0.00 H new ATOM 0 HE3 LYS X 11 49.932 8.205 -4.845 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 52.000 9.209 -5.115 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 51.075 10.458 -4.431 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 52.165 9.582 -3.467 1.00 0.00 H new ATOM 224 N ASN X 12 49.145 10.515 3.016 1.00 0.00 N ATOM 225 CA ASN X 12 48.577 11.078 4.227 1.00 0.00 C ATOM 226 C ASN X 12 47.577 10.060 4.767 1.00 0.00 C ATOM 227 O ASN X 12 47.513 9.768 5.961 1.00 0.00 O ATOM 228 CB ASN X 12 48.010 12.486 3.999 1.00 0.00 C ATOM 229 CG ASN X 12 48.951 13.265 3.079 1.00 0.00 C ATOM 230 OD1 ASN X 12 48.568 13.667 1.999 1.00 0.00 O ATOM 231 ND2 ASN X 12 50.177 13.496 3.463 1.00 0.00 N ATOM 0 H ASN X 12 50.008 9.995 3.173 1.00 0.00 H new ATOM 0 HA ASN X 12 49.341 11.244 4.986 1.00 0.00 H new ATOM 0 HB2 ASN X 12 47.017 12.423 3.554 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.901 13.005 4.951 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.813 14.014 2.856 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.499 13.159 4.370 1.00 0.00 H new ATOM 238 N GLU X 13 46.940 9.414 3.798 1.00 0.00 N ATOM 239 CA GLU X 13 46.072 8.274 4.000 1.00 0.00 C ATOM 240 C GLU X 13 45.751 7.660 2.600 1.00 0.00 C ATOM 241 O GLU X 13 44.830 6.857 2.521 1.00 0.00 O ATOM 242 CB GLU X 13 44.786 8.568 4.835 1.00 0.00 C ATOM 243 CG GLU X 13 44.739 7.688 6.099 1.00 0.00 C ATOM 244 CD GLU X 13 44.577 6.222 5.695 1.00 0.00 C ATOM 245 OE1 GLU X 13 43.492 5.863 5.265 1.00 0.00 O ATOM 246 OE2 GLU X 13 45.538 5.482 5.823 1.00 0.00 O ATOM 0 H GLU X 13 47.020 9.684 2.818 1.00 0.00 H new ATOM 0 HA GLU X 13 46.603 7.552 4.620 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.764 9.620 5.118 1.00 0.00 H new ATOM 0 HB3 GLU X 13 43.901 8.384 4.225 1.00 0.00 H new ATOM 0 HG2 GLU X 13 45.653 7.817 6.679 1.00 0.00 H new ATOM 0 HG3 GLU X 13 43.910 7.994 6.737 1.00 0.00 H new ATOM 253 N ILE X 14 46.530 8.042 1.490 1.00 0.00 N ATOM 254 CA ILE X 14 46.334 7.543 0.137 1.00 0.00 C ATOM 255 C ILE X 14 45.933 8.739 -0.667 1.00 0.00 C ATOM 256 O ILE X 14 45.581 8.610 -1.829 1.00 0.00 O ATOM 257 CB ILE X 14 45.324 6.369 -0.045 1.00 0.00 C ATOM 258 CG1 ILE X 14 45.854 5.071 0.634 1.00 0.00 C ATOM 259 CG2 ILE X 14 45.044 6.097 -1.549 1.00 0.00 C ATOM 260 CD1 ILE X 14 46.881 4.319 -0.251 1.00 0.00 C ATOM 0 H ILE X 14 47.299 8.708 1.563 1.00 0.00 H new ATOM 0 HA ILE X 14 47.264 7.079 -0.191 1.00 0.00 H new ATOM 0 HB ILE X 14 44.391 6.664 0.435 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.317 5.326 1.587 1.00 0.00 H new ATOM 0 HG13 ILE X 14 45.015 4.411 0.854 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.336 5.273 -1.644 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.623 6.992 -2.008 1.00 0.00 H new ATOM 0 HG23 ILE X 14 45.975 5.835 -2.051 1.00 0.00 H new ATOM 0 HD11 ILE X 14 47.220 3.422 0.267 1.00 0.00 H new ATOM 0 HD12 ILE X 14 46.412 4.038 -1.194 1.00 0.00 H new ATOM 0 HD13 ILE X 14 47.734 4.968 -0.449 1.00 0.00 H new ATOM 272 N LYS X 15 46.134 9.945 -0.035 1.00 0.00 N ATOM 273 CA LYS X 15 45.922 11.243 -0.720 1.00 0.00 C ATOM 274 C LYS X 15 45.306 12.235 0.089 1.00 0.00 C ATOM 275 O LYS X 15 44.160 12.088 0.471 1.00 0.00 O ATOM 276 CB LYS X 15 45.120 11.155 -2.009 1.00 0.00 C ATOM 277 CG LYS X 15 46.027 10.790 -3.213 1.00 0.00 C ATOM 278 CD LYS X 15 45.213 10.093 -4.313 1.00 0.00 C ATOM 279 CE LYS X 15 46.164 9.487 -5.349 1.00 0.00 C ATOM 280 NZ LYS X 15 47.249 10.463 -5.657 1.00 0.00 N ATOM 0 H LYS X 15 46.438 10.031 0.935 1.00 0.00 H new ATOM 0 HA LYS X 15 46.946 11.537 -0.950 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.336 10.406 -1.901 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.626 12.108 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS X 15 46.490 11.692 -3.613 1.00 0.00 H new ATOM 0 HG3 LYS X 15 46.834 10.137 -2.882 1.00 0.00 H new ATOM 0 HD2 LYS X 15 44.588 9.313 -3.878 1.00 0.00 H new ATOM 0 HD3 LYS X 15 44.544 10.807 -4.793 1.00 0.00 H new ATOM 0 HE2 LYS X 15 46.592 8.560 -4.968 1.00 0.00 H new ATOM 0 HE3 LYS X 15 45.617 9.236 -6.258 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 47.697 10.211 -6.561 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 46.846 11.420 -5.725 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 47.962 10.440 -4.900 1.00 0.00 H new ATOM 294 N LYS X 16 46.066 13.325 0.335 1.00 0.00 N ATOM 295 CA LYS X 16 45.532 14.401 1.122 1.00 0.00 C ATOM 296 C LYS X 16 45.071 13.792 2.434 1.00 0.00 C ATOM 297 O LYS X 16 44.792 14.468 3.418 1.00 0.00 O ATOM 298 CB LYS X 16 44.350 14.877 0.332 1.00 0.00 C ATOM 299 CG LYS X 16 43.709 16.123 0.964 1.00 0.00 C ATOM 300 CD LYS X 16 44.729 17.294 0.987 1.00 0.00 C ATOM 301 CE LYS X 16 44.008 18.652 0.945 1.00 0.00 C ATOM 302 NZ LYS X 16 43.270 18.867 2.221 1.00 0.00 N ATOM 0 H LYS X 16 47.020 13.460 0.001 1.00 0.00 H new ATOM 0 HA LYS X 16 46.232 15.211 1.327 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.661 15.105 -0.687 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.610 14.079 0.268 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.824 16.413 0.398 1.00 0.00 H new ATOM 0 HG3 LYS X 16 43.380 15.897 1.978 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.341 17.231 1.887 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.404 17.210 0.136 1.00 0.00 H new ATOM 0 HE2 LYS X 16 44.730 19.454 0.792 1.00 0.00 H new ATOM 0 HE3 LYS X 16 43.316 18.681 0.104 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 42.253 18.960 2.023 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 43.426 18.056 2.853 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 43.614 19.735 2.679 1.00 0.00 H new ATOM 316 N LYS X 17 45.008 12.468 2.305 1.00 0.00 N ATOM 317 CA LYS X 17 44.587 11.483 3.325 1.00 0.00 C ATOM 318 C LYS X 17 43.554 10.460 2.758 1.00 0.00 C ATOM 319 O LYS X 17 42.693 10.089 3.483 1.00 0.00 O ATOM 320 CB LYS X 17 44.002 12.153 4.622 1.00 0.00 C ATOM 321 CG LYS X 17 45.121 12.568 5.599 1.00 0.00 C ATOM 322 CD LYS X 17 44.499 12.974 6.939 1.00 0.00 C ATOM 323 CE LYS X 17 45.565 13.621 7.826 1.00 0.00 C ATOM 324 NZ LYS X 17 45.029 13.784 9.207 1.00 0.00 N ATOM 0 H LYS X 17 45.265 12.014 1.429 1.00 0.00 H new ATOM 0 HA LYS X 17 45.498 10.953 3.602 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.415 13.029 4.347 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.324 11.458 5.118 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.818 11.742 5.744 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.692 13.398 5.184 1.00 0.00 H new ATOM 0 HD2 LYS X 17 43.677 13.671 6.774 1.00 0.00 H new ATOM 0 HD3 LYS X 17 44.080 12.099 7.436 1.00 0.00 H new ATOM 0 HE2 LYS X 17 46.463 13.003 7.843 1.00 0.00 H new ATOM 0 HE3 LYS X 17 45.853 14.590 7.419 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 45.753 14.224 9.811 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 44.184 14.390 9.182 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 44.776 12.852 9.593 1.00 0.00 H new ATOM 338 N TRP X 18 43.697 10.029 1.473 1.00 0.00 N ATOM 339 CA TRP X 18 42.840 9.096 0.702 1.00 0.00 C ATOM 340 C TRP X 18 41.961 9.822 -0.170 1.00 0.00 C ATOM 341 O TRP X 18 40.847 9.408 -0.385 1.00 0.00 O ATOM 342 CB TRP X 18 42.132 7.899 1.427 1.00 0.00 C ATOM 343 CG TRP X 18 42.099 6.653 0.578 1.00 0.00 C ATOM 344 CD1 TRP X 18 41.897 6.622 -0.762 1.00 0.00 C ATOM 345 CD2 TRP X 18 42.257 5.266 0.999 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.929 5.307 -1.193 1.00 0.00 N ATOM 347 CE2 TRP X 18 42.146 4.431 -0.149 1.00 0.00 C ATOM 348 CE3 TRP X 18 42.488 4.651 2.256 1.00 0.00 C ATOM 349 CZ2 TRP X 18 42.259 3.033 -0.056 1.00 0.00 C ATOM 350 CZ3 TRP X 18 42.602 3.244 2.356 1.00 0.00 C ATOM 351 CH2 TRP X 18 42.487 2.437 1.201 1.00 0.00 C ATOM 0 H TRP X 18 44.481 10.355 0.907 1.00 0.00 H new ATOM 0 HA TRP X 18 43.578 8.531 0.133 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.651 7.685 2.362 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.113 8.186 1.687 1.00 0.00 H new ATOM 0 HD1 TRP X 18 41.737 7.484 -1.392 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.807 5.020 -2.164 1.00 0.00 H new ATOM 0 HE3 TRP X 18 42.578 5.261 3.143 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 42.172 2.420 -0.941 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 42.777 2.785 3.318 1.00 0.00 H new ATOM 0 HH2 TRP X 18 42.574 1.364 1.282 1.00 0.00 H new ATOM 362 N ARG X 19 42.456 10.989 -0.645 1.00 0.00 N ATOM 363 CA ARG X 19 41.640 11.833 -1.394 1.00 0.00 C ATOM 364 C ARG X 19 40.894 12.271 -0.215 1.00 0.00 C ATOM 365 O ARG X 19 39.782 11.894 0.006 1.00 0.00 O ATOM 366 CB ARG X 19 40.796 11.106 -2.424 1.00 0.00 C ATOM 367 CG ARG X 19 41.678 10.217 -3.312 1.00 0.00 C ATOM 368 CD ARG X 19 40.831 9.598 -4.430 1.00 0.00 C ATOM 369 NE ARG X 19 41.558 8.438 -5.018 1.00 0.00 N ATOM 370 CZ ARG X 19 42.703 8.619 -5.619 1.00 0.00 C ATOM 371 NH1 ARG X 19 43.613 7.685 -5.583 1.00 0.00 N ATOM 372 NH2 ARG X 19 42.936 9.734 -6.256 1.00 0.00 N ATOM 0 H ARG X 19 43.409 11.321 -0.499 1.00 0.00 H new ATOM 0 HA ARG X 19 42.101 12.587 -2.032 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.044 10.497 -1.922 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.261 11.829 -3.040 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.489 10.806 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG X 19 42.137 9.431 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG X 19 39.868 9.275 -4.035 1.00 0.00 H new ATOM 0 HD3 ARG X 19 40.627 10.341 -5.200 1.00 0.00 H new ATOM 0 HE ARG X 19 41.161 7.501 -4.951 1.00 0.00 H new ATOM 0 HH11 ARG X 19 43.430 6.814 -5.085 1.00 0.00 H new ATOM 0 HH12 ARG X 19 44.508 7.826 -6.052 1.00 0.00 H new ATOM 0 HH21 ARG X 19 42.224 10.464 -6.284 1.00 0.00 H new ATOM 0 HH22 ARG X 19 43.830 9.876 -6.726 1.00 0.00 H new ATOM 386 N LYS X 20 41.740 12.854 0.619 1.00 0.00 N ATOM 387 CA LYS X 20 41.562 13.292 1.989 1.00 0.00 C ATOM 388 C LYS X 20 41.076 12.284 2.888 1.00 0.00 C ATOM 389 O LYS X 20 40.870 12.575 4.053 1.00 0.00 O ATOM 390 CB LYS X 20 40.852 14.619 2.212 1.00 0.00 C ATOM 391 CG LYS X 20 41.211 15.252 3.591 1.00 0.00 C ATOM 392 CD LYS X 20 40.982 16.768 3.550 1.00 0.00 C ATOM 393 CE LYS X 20 41.349 17.378 4.905 1.00 0.00 C ATOM 394 NZ LYS X 20 42.818 17.258 5.124 1.00 0.00 N ATOM 0 H LYS X 20 42.690 13.056 0.307 1.00 0.00 H new ATOM 0 HA LYS X 20 42.601 13.493 2.251 1.00 0.00 H new ATOM 0 HB2 LYS X 20 41.121 15.312 1.415 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.774 14.467 2.153 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.600 14.805 4.375 1.00 0.00 H new ATOM 0 HG3 LYS X 20 42.251 15.040 3.838 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.587 17.216 2.762 1.00 0.00 H new ATOM 0 HD3 LYS X 20 39.940 16.983 3.313 1.00 0.00 H new ATOM 0 HE2 LYS X 20 41.051 18.426 4.937 1.00 0.00 H new ATOM 0 HE3 LYS X 20 40.809 16.869 5.703 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 42.996 16.726 6.000 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 43.249 16.757 4.321 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 43.236 18.207 5.205 1.00 0.00 H new ATOM 408 N ALA X 21 40.928 11.122 2.344 1.00 0.00 N ATOM 409 CA ALA X 21 40.387 9.952 3.182 1.00 0.00 C ATOM 410 C ALA X 21 39.218 9.499 2.483 1.00 0.00 C ATOM 411 O ALA X 21 38.157 9.264 3.060 1.00 0.00 O ATOM 412 CB ALA X 21 39.923 10.368 4.570 1.00 0.00 C ATOM 0 H ALA X 21 41.145 10.900 1.372 1.00 0.00 H new ATOM 0 HA ALA X 21 41.177 9.212 3.305 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.554 9.494 5.107 1.00 0.00 H new ATOM 0 HB2 ALA X 21 40.759 10.804 5.117 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.124 11.104 4.481 1.00 0.00 H new ATOM 418 N VAL X 22 39.345 9.646 1.200 1.00 0.00 N ATOM 419 CA VAL X 22 38.247 9.529 0.418 1.00 0.00 C ATOM 420 C VAL X 22 37.592 10.800 0.870 1.00 0.00 C ATOM 421 O VAL X 22 36.387 10.947 0.676 1.00 0.00 O ATOM 422 CB VAL X 22 37.344 8.277 0.682 1.00 0.00 C ATOM 423 CG1 VAL X 22 36.433 8.049 -0.533 1.00 0.00 C ATOM 424 CG2 VAL X 22 38.224 7.031 0.900 1.00 0.00 C ATOM 0 H VAL X 22 40.218 9.847 0.712 1.00 0.00 H new ATOM 0 HA VAL X 22 38.452 9.393 -0.644 1.00 0.00 H new ATOM 0 HB VAL X 22 36.740 8.449 1.573 1.00 0.00 H new ATOM 0 HG11 VAL X 22 35.801 7.178 -0.356 1.00 0.00 H new ATOM 0 HG12 VAL X 22 35.806 8.927 -0.687 1.00 0.00 H new ATOM 0 HG13 VAL X 22 37.044 7.879 -1.419 1.00 0.00 H new ATOM 0 HG21 VAL X 22 37.589 6.164 1.083 1.00 0.00 H new ATOM 0 HG22 VAL X 22 38.831 6.855 0.012 1.00 0.00 H new ATOM 0 HG23 VAL X 22 38.875 7.191 1.759 1.00 0.00 H new ATOM 434 N ILE X 23 38.430 11.800 1.526 1.00 0.00 N ATOM 435 CA ILE X 23 37.666 13.035 1.923 1.00 0.00 C ATOM 436 C ILE X 23 37.873 14.064 0.860 1.00 0.00 C ATOM 437 O ILE X 23 36.942 14.744 0.428 1.00 0.00 O ATOM 438 CB ILE X 23 37.829 13.527 3.413 1.00 0.00 C ATOM 439 CG1 ILE X 23 36.898 12.679 4.321 1.00 0.00 C ATOM 440 CG2 ILE X 23 37.418 15.010 3.549 1.00 0.00 C ATOM 441 CD1 ILE X 23 37.277 12.839 5.805 1.00 0.00 C ATOM 0 H ILE X 23 39.428 11.755 1.734 1.00 0.00 H new ATOM 0 HA ILE X 23 36.607 12.780 1.966 1.00 0.00 H new ATOM 0 HB ILE X 23 38.873 13.417 3.706 1.00 0.00 H new ATOM 0 HG12 ILE X 23 35.862 12.984 4.172 1.00 0.00 H new ATOM 0 HG13 ILE X 23 36.965 11.629 4.036 1.00 0.00 H new ATOM 0 HG21 ILE X 23 37.539 15.327 4.585 1.00 0.00 H new ATOM 0 HG22 ILE X 23 38.049 15.623 2.906 1.00 0.00 H new ATOM 0 HG23 ILE X 23 36.376 15.127 3.253 1.00 0.00 H new ATOM 0 HD11 ILE X 23 36.609 12.234 6.418 1.00 0.00 H new ATOM 0 HD12 ILE X 23 38.305 12.510 5.955 1.00 0.00 H new ATOM 0 HD13 ILE X 23 37.186 13.886 6.093 1.00 0.00 H new ATOM 453 N ALA X 24 39.071 14.035 0.318 1.00 0.00 N ATOM 454 CA ALA X 24 39.363 14.838 -0.861 1.00 0.00 C ATOM 455 C ALA X 24 38.634 14.214 -1.933 1.00 0.00 C ATOM 456 O ALA X 24 38.100 14.789 -2.881 1.00 0.00 O ATOM 457 CB ALA X 24 40.840 15.115 -1.249 1.00 0.00 C ATOM 0 H ALA X 24 39.851 13.476 0.664 1.00 0.00 H new ATOM 0 HA ALA X 24 39.054 15.857 -0.627 1.00 0.00 H new ATOM 0 HB1 ALA X 24 40.871 15.727 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA X 24 41.337 15.643 -0.435 1.00 0.00 H new ATOM 0 HB3 ALA X 24 41.351 14.170 -1.435 1.00 0.00 H new ATOM 463 N TRP X 25 38.550 13.042 -1.609 1.00 0.00 N ATOM 464 CA TRP X 25 37.736 12.088 -2.399 1.00 0.00 C ATOM 465 C TRP X 25 38.040 12.181 -3.902 1.00 0.00 C ATOM 466 O TRP X 25 38.506 11.193 -4.445 1.00 0.00 O ATOM 467 CB TRP X 25 36.251 12.437 -2.191 1.00 0.00 C ATOM 468 CG TRP X 25 35.368 11.598 -3.071 1.00 0.00 C ATOM 469 CD1 TRP X 25 35.508 10.267 -3.296 1.00 0.00 C ATOM 470 CD2 TRP X 25 34.209 12.022 -3.844 1.00 0.00 C ATOM 471 NE1 TRP X 25 34.508 9.849 -4.158 1.00 0.00 N ATOM 472 CE2 TRP X 25 33.681 10.889 -4.527 1.00 0.00 C ATOM 473 CE3 TRP X 25 33.564 13.273 -4.022 1.00 0.00 C ATOM 474 CZ2 TRP X 25 32.551 10.992 -5.358 1.00 0.00 C ATOM 475 CZ3 TRP X 25 32.427 13.382 -4.857 1.00 0.00 C ATOM 476 CH2 TRP X 25 31.922 12.243 -5.524 1.00 0.00 C ATOM 477 OXT TRP X 25 37.581 13.131 -4.514 1.00 0.00 O ATOM 0 H TRP X 25 39.016 12.635 -0.798 1.00 0.00 H new ATOM 0 HA TRP X 25 37.972 11.078 -2.063 1.00 0.00 H new ATOM 0 HB2 TRP X 25 35.981 12.282 -1.146 1.00 0.00 H new ATOM 0 HB3 TRP X 25 36.089 13.493 -2.409 1.00 0.00 H new ATOM 0 HD1 TRP X 25 36.275 9.636 -2.872 1.00 0.00 H new ATOM 0 HE1 TRP X 25 34.397 8.888 -4.481 1.00 0.00 H new ATOM 0 HE3 TRP X 25 33.944 14.149 -3.516 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 32.168 10.119 -5.865 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 31.943 14.339 -4.985 1.00 0.00 H new ATOM 0 HH2 TRP X 25 31.054 12.331 -6.161 1.00 0.00 H new TER 488 TRP X 25