USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 229 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 33 LYS NZ :NH3+ 154:sc= -19.9! (180deg=-23.5!) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.0425 K(o=-20,f=-25) USER MOD Single : A 26 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.12) USER MOD Single : A 29 GLN : amide:sc= 1 K(o=1,f=-2.5) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.342 F(o=-1.2!,f=-0.34) USER MOD Single : A 36 LYS NZ :NH3+ -123:sc= 0.713 (180deg=-0.974!) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -4.592 17.640 -0.416 1.00 0.00 N ATOM 42 CA LEU A 14 -4.855 16.636 0.625 1.00 0.00 C ATOM 43 C LEU A 14 -5.386 15.325 0.039 1.00 0.00 C ATOM 44 O LEU A 14 -4.722 14.293 0.125 1.00 0.00 O ATOM 45 CB LEU A 14 -5.834 17.185 1.673 1.00 0.00 C ATOM 46 CG LEU A 14 -5.218 18.131 2.705 1.00 0.00 C ATOM 47 CD1 LEU A 14 -6.304 18.918 3.421 1.00 0.00 C ATOM 48 CD2 LEU A 14 -4.380 17.354 3.708 1.00 0.00 C ATOM 0 HA LEU A 14 -3.902 16.418 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.638 17.710 1.157 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.288 16.345 2.199 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.569 18.833 2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.848 19.586 4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.867 19.505 2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.977 18.228 3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.950 18.044 4.434 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.010 16.629 4.224 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.579 16.831 3.185 1.00 0.00 H new ATOM 60 N LEU A 15 -6.584 15.371 -0.552 1.00 0.00 N ATOM 61 CA LEU A 15 -7.209 14.184 -1.148 1.00 0.00 C ATOM 62 C LEU A 15 -6.191 13.321 -1.899 1.00 0.00 C ATOM 63 O LEU A 15 -6.043 12.130 -1.609 1.00 0.00 O ATOM 64 CB LEU A 15 -8.345 14.601 -2.090 1.00 0.00 C ATOM 65 CG LEU A 15 -9.646 15.014 -1.396 1.00 0.00 C ATOM 66 CD1 LEU A 15 -9.934 16.487 -1.630 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.805 14.163 -1.888 1.00 0.00 C ATOM 0 H LEU A 15 -7.143 16.221 -0.631 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.616 13.583 -0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.000 15.432 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.559 13.772 -2.765 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.528 14.853 -0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.863 16.760 -1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.116 17.086 -1.230 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -10.031 16.673 -2.700 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.721 14.470 -1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.921 14.293 -2.964 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -10.605 13.114 -1.669 1.00 0.00 H new ATOM 79 N ARG A 16 -5.487 13.924 -2.858 1.00 0.00 N ATOM 80 CA ARG A 16 -4.482 13.197 -3.640 1.00 0.00 C ATOM 81 C ARG A 16 -3.357 12.670 -2.751 1.00 0.00 C ATOM 82 O ARG A 16 -2.935 11.525 -2.896 1.00 0.00 O ATOM 83 CB ARG A 16 -3.912 14.063 -4.774 1.00 0.00 C ATOM 84 CG ARG A 16 -3.625 15.510 -4.393 1.00 0.00 C ATOM 85 CD ARG A 16 -3.166 16.322 -5.594 1.00 0.00 C ATOM 86 NE ARG A 16 -4.191 16.375 -6.646 1.00 0.00 N ATOM 87 CZ ARG A 16 -4.356 17.390 -7.486 1.00 0.00 C ATOM 88 NH1 ARG A 16 -3.556 18.439 -7.441 1.00 0.00 N ATOM 89 NH2 ARG A 16 -5.322 17.351 -8.382 1.00 0.00 N ATOM 0 H ARG A 16 -5.592 14.906 -3.112 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.987 12.343 -4.091 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.989 13.607 -5.131 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.615 14.054 -5.607 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.523 15.961 -3.969 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.858 15.538 -3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.921 17.335 -5.275 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.253 15.886 -5.999 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.819 15.577 -6.737 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.801 18.476 -6.756 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.692 19.213 -8.091 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.941 16.542 -8.429 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.450 18.130 -9.028 1.00 0.00 H new ATOM 103 N GLU A 17 -2.898 13.491 -1.811 1.00 0.00 N ATOM 104 CA GLU A 17 -1.845 13.071 -0.888 1.00 0.00 C ATOM 105 C GLU A 17 -2.311 11.867 -0.080 1.00 0.00 C ATOM 106 O GLU A 17 -1.548 10.935 0.172 1.00 0.00 O ATOM 107 CB GLU A 17 -1.466 14.222 0.049 1.00 0.00 C ATOM 108 CG GLU A 17 0.037 14.459 0.161 1.00 0.00 C ATOM 109 CD GLU A 17 0.626 13.913 1.449 1.00 0.00 C ATOM 110 OE1 GLU A 17 0.541 14.610 2.483 1.00 0.00 O ATOM 111 OE2 GLU A 17 1.176 12.794 1.422 1.00 0.00 O ATOM 0 H GLU A 17 -3.234 14.443 -1.668 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.964 12.790 -1.466 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.943 15.137 -0.304 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.866 14.016 1.042 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.538 13.993 -0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.237 15.529 0.101 1.00 0.00 H new ATOM 118 N VAL A 18 -3.582 11.892 0.304 1.00 0.00 N ATOM 119 CA VAL A 18 -4.174 10.803 1.072 1.00 0.00 C ATOM 120 C VAL A 18 -4.270 9.529 0.240 1.00 0.00 C ATOM 121 O VAL A 18 -3.873 8.454 0.697 1.00 0.00 O ATOM 122 CB VAL A 18 -5.566 11.179 1.613 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.253 9.976 2.242 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.460 12.316 2.617 1.00 0.00 C ATOM 0 H VAL A 18 -4.224 12.657 0.095 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.514 10.620 1.920 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.174 11.513 0.772 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.234 10.271 2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.370 9.192 1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.648 9.602 3.068 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.454 12.568 2.988 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.829 12.008 3.450 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.022 13.189 2.133 1.00 0.00 H new ATOM 134 N LEU A 19 -4.775 9.644 -0.989 1.00 0.00 N ATOM 135 CA LEU A 19 -4.881 8.468 -1.852 1.00 0.00 C ATOM 136 C LEU A 19 -3.492 7.973 -2.256 1.00 0.00 C ATOM 137 O LEU A 19 -3.306 6.783 -2.522 1.00 0.00 O ATOM 138 CB LEU A 19 -5.763 8.729 -3.083 1.00 0.00 C ATOM 139 CG LEU A 19 -5.442 9.988 -3.884 1.00 0.00 C ATOM 140 CD1 LEU A 19 -4.592 9.649 -5.094 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.724 10.679 -4.319 1.00 0.00 C ATOM 0 H LEU A 19 -5.109 10.515 -1.401 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.373 7.683 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.686 7.870 -3.749 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.801 8.786 -2.755 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.878 10.667 -3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.374 10.560 -5.652 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.658 9.192 -4.766 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.132 8.952 -5.734 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.479 11.575 -4.889 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.309 10.002 -4.941 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.304 10.956 -3.439 1.00 0.00 H new ATOM 153 N GLU A 20 -2.508 8.877 -2.253 1.00 0.00 N ATOM 154 CA GLU A 20 -1.144 8.511 -2.561 1.00 0.00 C ATOM 155 C GLU A 20 -0.468 7.962 -1.308 1.00 0.00 C ATOM 156 O GLU A 20 0.435 7.135 -1.394 1.00 0.00 O ATOM 157 CB GLU A 20 -0.386 9.714 -3.099 1.00 0.00 C ATOM 158 CG GLU A 20 -0.077 9.609 -4.582 1.00 0.00 C ATOM 159 CD GLU A 20 -1.317 9.454 -5.443 1.00 0.00 C ATOM 160 OE1 GLU A 20 -1.791 8.306 -5.601 1.00 0.00 O ATOM 161 OE2 GLU A 20 -1.810 10.477 -5.962 1.00 0.00 O ATOM 0 H GLU A 20 -2.642 9.865 -2.039 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.142 7.738 -3.329 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.972 10.615 -2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.547 9.825 -2.547 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.467 10.500 -4.897 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.582 8.757 -4.749 1.00 0.00 H new ATOM 187 N ALA A 22 -1.934 6.054 0.884 1.00 0.00 N ATOM 188 CA ALA A 22 -2.317 4.650 0.890 1.00 0.00 C ATOM 189 C ALA A 22 -1.557 3.939 -0.226 1.00 0.00 C ATOM 190 O ALA A 22 -1.099 2.807 -0.063 1.00 0.00 O ATOM 191 CB ALA A 22 -3.822 4.500 0.710 1.00 0.00 C ATOM 0 HA ALA A 22 -2.062 4.200 1.849 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.086 3.442 0.718 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.338 5.009 1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.121 4.942 -0.241 1.00 0.00 H new ATOM 197 N ARG A 23 -1.395 4.644 -1.351 1.00 0.00 N ATOM 198 CA ARG A 23 -0.655 4.125 -2.494 1.00 0.00 C ATOM 199 C ARG A 23 0.790 3.845 -2.100 1.00 0.00 C ATOM 200 O ARG A 23 1.322 4.482 -1.188 1.00 0.00 O ATOM 201 CB ARG A 23 -0.683 5.133 -3.642 1.00 0.00 C ATOM 202 CG ARG A 23 -0.559 4.494 -5.017 1.00 0.00 C ATOM 203 CD ARG A 23 -1.887 3.937 -5.493 1.00 0.00 C ATOM 204 NE ARG A 23 -2.909 4.983 -5.569 1.00 0.00 N ATOM 205 CZ ARG A 23 -3.795 5.106 -6.549 1.00 0.00 C ATOM 206 NH1 ARG A 23 -3.863 4.211 -7.519 1.00 0.00 N ATOM 207 NH2 ARG A 23 -4.625 6.127 -6.552 1.00 0.00 N ATOM 0 H ARG A 23 -1.772 5.582 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.126 3.197 -2.819 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.614 5.698 -3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.130 5.847 -3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.196 5.233 -5.731 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.181 3.694 -4.982 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.760 3.478 -6.474 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.218 3.151 -4.814 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.942 5.667 -4.813 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.229 3.412 -7.521 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.550 4.319 -8.266 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.585 6.819 -5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.308 6.227 -7.303 1.00 0.00 H new ATOM 221 N ALA A 24 1.427 2.893 -2.776 1.00 0.00 N ATOM 222 CA ALA A 24 2.815 2.544 -2.473 1.00 0.00 C ATOM 223 C ALA A 24 2.931 1.893 -1.092 1.00 0.00 C ATOM 224 O ALA A 24 3.375 0.749 -0.977 1.00 0.00 O ATOM 225 CB ALA A 24 3.699 3.788 -2.572 1.00 0.00 C ATOM 0 H ALA A 24 1.009 2.352 -3.533 1.00 0.00 H new ATOM 0 HA ALA A 24 3.158 1.814 -3.206 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.731 3.520 -2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.643 4.194 -3.582 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.354 4.537 -1.860 1.00 0.00 H new ATOM 231 N GLU A 25 2.513 2.621 -0.055 1.00 0.00 N ATOM 232 CA GLU A 25 2.554 2.115 1.318 1.00 0.00 C ATOM 233 C GLU A 25 1.768 0.818 1.437 1.00 0.00 C ATOM 234 O GLU A 25 2.356 -0.240 1.659 1.00 0.00 O ATOM 235 CB GLU A 25 2.010 3.160 2.294 1.00 0.00 C ATOM 236 CG GLU A 25 3.099 4.003 2.940 1.00 0.00 C ATOM 237 CD GLU A 25 3.048 3.968 4.453 1.00 0.00 C ATOM 238 OE1 GLU A 25 3.451 2.935 5.033 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.609 4.969 5.056 1.00 0.00 O ATOM 0 H GLU A 25 2.141 3.567 -0.141 1.00 0.00 H new ATOM 0 HA GLU A 25 3.594 1.912 1.574 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.318 3.816 1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.439 2.656 3.074 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.074 3.648 2.606 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.002 5.035 2.601 1.00 0.00 H new ATOM 246 N GLN A 26 0.443 0.888 1.269 1.00 0.00 N ATOM 247 CA GLN A 26 -0.394 -0.300 1.343 1.00 0.00 C ATOM 248 C GLN A 26 0.258 -1.466 0.606 1.00 0.00 C ATOM 249 O GLN A 26 0.286 -2.590 1.106 1.00 0.00 O ATOM 250 CB GLN A 26 -1.768 -0.011 0.746 1.00 0.00 C ATOM 251 CG GLN A 26 -2.904 -0.547 1.587 1.00 0.00 C ATOM 252 CD GLN A 26 -3.324 -1.948 1.179 1.00 0.00 C ATOM 253 OE1 GLN A 26 -4.427 -2.153 0.682 1.00 0.00 O ATOM 254 NE2 GLN A 26 -2.443 -2.920 1.380 1.00 0.00 N ATOM 0 H GLN A 26 -0.065 1.753 1.082 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.510 -0.574 2.392 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.887 1.066 0.629 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.824 -0.448 -0.251 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.604 -0.553 2.635 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.760 0.123 1.504 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.536 -2.708 1.796 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.673 -3.879 1.118 1.00 0.00 H new ATOM 263 N LEU A 27 0.790 -1.183 -0.582 1.00 0.00 N ATOM 264 CA LEU A 27 1.451 -2.202 -1.383 1.00 0.00 C ATOM 265 C LEU A 27 2.759 -2.642 -0.743 1.00 0.00 C ATOM 266 O LEU A 27 2.935 -3.822 -0.452 1.00 0.00 O ATOM 267 CB LEU A 27 1.685 -1.690 -2.810 1.00 0.00 C ATOM 268 CG LEU A 27 2.490 -2.622 -3.720 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.771 -3.948 -3.900 1.00 0.00 C ATOM 270 CD2 LEU A 27 2.734 -1.962 -5.067 1.00 0.00 C ATOM 0 H LEU A 27 0.774 -0.256 -1.008 1.00 0.00 H new ATOM 0 HA LEU A 27 0.798 -3.073 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.716 -1.504 -3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.200 -0.731 -2.754 1.00 0.00 H new ATOM 0 HG LEU A 27 3.453 -2.817 -3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.359 -4.596 -4.550 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.643 -4.427 -2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.794 -3.774 -4.350 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.307 -2.636 -5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.778 -1.740 -5.542 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.292 -1.037 -4.923 1.00 0.00 H new ATOM 282 N ALA A 28 3.667 -1.702 -0.501 1.00 0.00 N ATOM 283 CA ALA A 28 4.940 -2.035 0.130 1.00 0.00 C ATOM 284 C ALA A 28 4.712 -2.744 1.465 1.00 0.00 C ATOM 285 O ALA A 28 5.475 -3.638 1.840 1.00 0.00 O ATOM 286 CB ALA A 28 5.792 -0.787 0.317 1.00 0.00 C ATOM 0 H ALA A 28 3.548 -0.715 -0.729 1.00 0.00 H new ATOM 0 HA ALA A 28 5.479 -2.717 -0.528 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.736 -1.058 0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.989 -0.332 -0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.261 -0.076 0.950 1.00 0.00 H new ATOM 292 N GLN A 29 3.647 -2.355 2.168 1.00 0.00 N ATOM 293 CA GLN A 29 3.310 -2.971 3.452 1.00 0.00 C ATOM 294 C GLN A 29 2.680 -4.349 3.239 1.00 0.00 C ATOM 295 O GLN A 29 3.050 -5.324 3.900 1.00 0.00 O ATOM 296 CB GLN A 29 2.350 -2.073 4.244 1.00 0.00 C ATOM 297 CG GLN A 29 2.881 -0.665 4.487 1.00 0.00 C ATOM 298 CD GLN A 29 4.043 -0.623 5.461 1.00 0.00 C ATOM 299 OE1 GLN A 29 4.503 -1.653 5.950 1.00 0.00 O ATOM 300 NE2 GLN A 29 4.524 0.573 5.753 1.00 0.00 N ATOM 0 H GLN A 29 3.006 -1.619 1.871 1.00 0.00 H new ATOM 0 HA GLN A 29 4.231 -3.091 4.023 1.00 0.00 H new ATOM 0 HB2 GLN A 29 1.404 -2.006 3.707 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.139 -2.542 5.205 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.196 -0.234 3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.073 -0.040 4.868 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.116 1.405 5.327 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.304 0.664 6.404 1.00 0.00 H new ATOM 309 N GLU A 30 1.730 -4.425 2.305 1.00 0.00 N ATOM 310 CA GLU A 30 1.046 -5.678 1.996 1.00 0.00 C ATOM 311 C GLU A 30 1.951 -6.634 1.232 1.00 0.00 C ATOM 312 O GLU A 30 1.913 -7.837 1.478 1.00 0.00 O ATOM 313 CB GLU A 30 -0.234 -5.414 1.199 1.00 0.00 C ATOM 314 CG GLU A 30 -0.957 -6.689 0.792 1.00 0.00 C ATOM 315 CD GLU A 30 -1.691 -7.357 1.940 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.289 -6.690 2.785 1.00 0.00 O ATOM 0 H GLU A 30 1.417 -3.629 1.749 1.00 0.00 H new ATOM 0 HA GLU A 30 0.781 -6.148 2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.906 -4.797 1.796 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.013 -4.842 0.305 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.670 -6.457 0.000 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.234 -7.391 0.375 1.00 0.00 H new ATOM 323 N ALA A 31 2.767 -6.111 0.318 1.00 0.00 N ATOM 324 CA ALA A 31 3.678 -6.948 -0.451 1.00 0.00 C ATOM 325 C ALA A 31 4.689 -7.609 0.475 1.00 0.00 C ATOM 326 O ALA A 31 4.943 -8.812 0.375 1.00 0.00 O ATOM 327 CB ALA A 31 4.368 -6.127 -1.532 1.00 0.00 C ATOM 0 H ALA A 31 2.814 -5.117 0.095 1.00 0.00 H new ATOM 0 HA ALA A 31 3.108 -7.735 -0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.045 -6.767 -2.098 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.619 -5.707 -2.204 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.934 -5.319 -1.069 1.00 0.00 H new ATOM 333 N HIS A 32 5.226 -6.825 1.410 1.00 0.00 N ATOM 334 CA HIS A 32 6.175 -7.343 2.394 1.00 0.00 C ATOM 335 C HIS A 32 5.535 -8.495 3.184 1.00 0.00 C ATOM 336 O HIS A 32 6.236 -9.377 3.688 1.00 0.00 O ATOM 337 CB HIS A 32 6.642 -6.204 3.322 1.00 0.00 C ATOM 338 CG HIS A 32 6.607 -6.524 4.788 1.00 0.00 C ATOM 339 ND1 HIS A 32 5.567 -6.770 5.617 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 7.741 -6.604 5.565 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 6.085 -6.994 6.868 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 7.401 -6.889 6.811 1.00 0.00 N flip ATOM 0 H HIS A 32 5.020 -5.831 1.506 1.00 0.00 H new ATOM 0 HA HIS A 32 7.053 -7.738 1.884 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.661 -5.929 3.050 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.017 -5.329 3.142 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.751 -6.457 5.212 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.511 -7.219 7.754 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.044 -7.007 7.594 1.00 0.00 H new ATOM 351 N LYS A 33 4.198 -8.480 3.261 1.00 0.00 N ATOM 352 CA LYS A 33 3.429 -9.515 3.956 1.00 0.00 C ATOM 353 C LYS A 33 3.003 -10.598 2.967 1.00 0.00 C ATOM 354 O LYS A 33 3.234 -11.789 3.195 1.00 0.00 O ATOM 355 CB LYS A 33 2.207 -8.869 4.634 1.00 0.00 C ATOM 356 CG LYS A 33 0.986 -9.772 4.775 1.00 0.00 C ATOM 357 CD LYS A 33 -0.224 -9.160 4.078 1.00 0.00 C ATOM 358 CE LYS A 33 -0.644 -9.966 2.865 1.00 0.00 C ATOM 359 NZ LYS A 33 -0.450 -9.210 1.638 1.00 0.00 N ATOM 0 H LYS A 33 3.621 -7.750 2.843 1.00 0.00 H new ATOM 0 HA LYS A 33 4.045 -9.984 4.723 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.502 -8.527 5.626 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.921 -7.985 4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.201 -10.751 4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.763 -9.927 5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.056 -9.100 4.780 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.010 -8.140 3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.067 -10.890 2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.692 -10.249 2.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.313 -9.867 0.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.287 -8.619 1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.388 -8.602 1.734 1.00 0.00 H new ATOM 371 N ASN A 34 2.398 -10.171 1.861 1.00 0.00 N ATOM 372 CA ASN A 34 1.952 -11.093 0.817 1.00 0.00 C ATOM 373 C ASN A 34 3.086 -12.019 0.384 1.00 0.00 C ATOM 374 O ASN A 34 2.889 -13.225 0.228 1.00 0.00 O ATOM 375 CB ASN A 34 1.424 -10.313 -0.390 1.00 0.00 C ATOM 376 CG ASN A 34 0.294 -11.031 -1.093 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.757 -11.282 -0.512 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.508 -11.373 -2.350 1.00 0.00 N ATOM 0 H ASN A 34 2.204 -9.189 1.663 1.00 0.00 H new ATOM 0 HA ASN A 34 1.147 -11.704 1.227 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.079 -9.332 -0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.238 -10.145 -1.095 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.215 -11.865 -2.875 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.396 -11.145 -2.796 1.00 0.00 H new ATOM 385 N ARG A 35 4.279 -11.448 0.208 1.00 0.00 N ATOM 386 CA ARG A 35 5.455 -12.224 -0.188 1.00 0.00 C ATOM 387 C ARG A 35 5.718 -13.366 0.798 1.00 0.00 C ATOM 388 O ARG A 35 6.273 -14.397 0.424 1.00 0.00 O ATOM 389 CB ARG A 35 6.688 -11.317 -0.271 1.00 0.00 C ATOM 390 CG ARG A 35 6.640 -10.316 -1.415 1.00 0.00 C ATOM 391 CD ARG A 35 7.477 -10.773 -2.600 1.00 0.00 C ATOM 392 NE ARG A 35 6.641 -11.107 -3.756 1.00 0.00 N ATOM 393 CZ ARG A 35 6.016 -10.213 -4.513 1.00 0.00 C ATOM 394 NH1 ARG A 35 6.144 -8.921 -4.271 1.00 0.00 N ATOM 395 NH2 ARG A 35 5.259 -10.614 -5.512 1.00 0.00 N ATOM 0 H ARG A 35 4.456 -10.451 0.333 1.00 0.00 H new ATOM 0 HA ARG A 35 5.258 -12.654 -1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.792 -10.775 0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.577 -11.938 -0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.607 -10.176 -1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.001 -9.348 -1.067 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.180 -9.986 -2.874 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.068 -11.643 -2.314 1.00 0.00 H new ATOM 0 HE ARG A 35 6.532 -12.093 -3.995 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.727 -8.602 -3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.660 -8.242 -4.858 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.153 -11.610 -5.704 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.778 -9.929 -6.095 1.00 0.00 H new ATOM 409 N LYS A 36 5.320 -13.171 2.060 1.00 0.00 N ATOM 410 CA LYS A 36 5.518 -14.177 3.097 1.00 0.00 C ATOM 411 C LYS A 36 4.466 -15.272 3.024 1.00 0.00 C ATOM 412 O LYS A 36 4.798 -16.452 2.915 1.00 0.00 O ATOM 413 CB LYS A 36 5.488 -13.517 4.470 1.00 0.00 C ATOM 414 CG LYS A 36 6.270 -12.218 4.541 1.00 0.00 C ATOM 415 CD LYS A 36 7.526 -12.257 3.678 1.00 0.00 C ATOM 416 CE LYS A 36 8.678 -11.519 4.337 1.00 0.00 C ATOM 417 NZ LYS A 36 8.478 -10.040 4.303 1.00 0.00 N ATOM 0 H LYS A 36 4.858 -12.321 2.384 1.00 0.00 H new ATOM 0 HA LYS A 36 6.491 -14.640 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.452 -13.322 4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.890 -14.213 5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.634 -11.394 4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.548 -12.019 5.576 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.812 -13.293 3.497 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.315 -11.810 2.706 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.778 -11.849 5.371 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.609 -11.772 3.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.286 -9.591 3.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.604 -9.820 3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.404 -9.677 5.275 1.00 0.00 H new ATOM 431 N LEU A 37 3.197 -14.874 3.083 1.00 0.00 N ATOM 432 CA LEU A 37 2.084 -15.828 3.017 1.00 0.00 C ATOM 433 C LEU A 37 2.285 -16.854 1.893 1.00 0.00 C ATOM 434 O LEU A 37 1.788 -17.980 1.975 1.00 0.00 O ATOM 435 CB LEU A 37 0.758 -15.087 2.816 1.00 0.00 C ATOM 436 CG LEU A 37 0.352 -14.150 3.958 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.736 -13.195 3.502 1.00 0.00 C ATOM 438 CD2 LEU A 37 -0.116 -14.950 5.162 1.00 0.00 C ATOM 0 H LEU A 37 2.911 -13.900 3.176 1.00 0.00 H new ATOM 0 HA LEU A 37 2.056 -16.367 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.821 -14.506 1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.033 -15.823 2.674 1.00 0.00 H new ATOM 0 HG LEU A 37 1.225 -13.565 4.249 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.012 -12.537 4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.369 -12.597 2.668 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.610 -13.764 3.184 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.400 -14.268 5.964 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.975 -15.560 4.882 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.691 -15.597 5.505 1.00 0.00 H new ATOM 469 N GLU A 39 4.870 -18.444 1.264 1.00 0.00 N ATOM 470 CA GLU A 39 5.671 -19.550 1.786 1.00 0.00 C ATOM 471 C GLU A 39 4.750 -20.626 2.352 1.00 0.00 C ATOM 472 O GLU A 39 5.003 -21.824 2.210 1.00 0.00 O ATOM 473 CB GLU A 39 6.633 -19.051 2.866 1.00 0.00 C ATOM 474 CG GLU A 39 8.092 -19.039 2.428 1.00 0.00 C ATOM 475 CD GLU A 39 9.007 -19.735 3.415 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.209 -19.193 4.522 1.00 0.00 O ATOM 477 OE2 GLU A 39 9.523 -20.820 3.081 1.00 0.00 O ATOM 0 HA GLU A 39 6.261 -19.975 0.974 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.343 -18.042 3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.533 -19.682 3.749 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.179 -19.523 1.455 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.420 -18.007 2.301 1.00 0.00 H new ATOM 484 N ILE A 40 3.661 -20.176 2.975 1.00 0.00 N ATOM 485 CA ILE A 40 2.665 -21.078 3.551 1.00 0.00 C ATOM 486 C ILE A 40 1.639 -21.488 2.494 1.00 0.00 C ATOM 487 O ILE A 40 1.150 -22.620 2.490 1.00 0.00 O ATOM 488 CB ILE A 40 1.928 -20.429 4.747 1.00 0.00 C ATOM 489 CG1 ILE A 40 2.919 -19.728 5.681 1.00 0.00 C ATOM 490 CG2 ILE A 40 1.131 -21.475 5.513 1.00 0.00 C ATOM 491 CD1 ILE A 40 2.427 -18.390 6.188 1.00 0.00 C ATOM 0 H ILE A 40 3.446 -19.186 3.094 1.00 0.00 H new ATOM 0 HA ILE A 40 3.199 -21.958 3.909 1.00 0.00 H new ATOM 0 HB ILE A 40 1.238 -19.682 4.355 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.125 -20.377 6.532 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.862 -19.584 5.155 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.619 -21.001 6.351 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.396 -21.930 4.849 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.806 -22.244 5.889 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.179 -17.950 6.843 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.248 -17.724 5.344 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.499 -18.530 6.743 1.00 0.00 H new ATOM 503 N ILE A 41 1.323 -20.555 1.595 1.00 0.00 N ATOM 504 CA ILE A 41 0.363 -20.799 0.522 1.00 0.00 C ATOM 505 C ILE A 41 1.066 -20.839 -0.834 1.00 0.00 C ATOM 506 O ILE A 41 0.548 -21.401 -1.799 1.00 0.00 O ATOM 507 CB ILE A 41 -0.740 -19.715 0.490 1.00 0.00 C ATOM 508 CG1 ILE A 41 -1.193 -19.359 1.908 1.00 0.00 C ATOM 509 CG2 ILE A 41 -1.927 -20.187 -0.339 1.00 0.00 C ATOM 510 CD1 ILE A 41 -2.017 -18.092 1.979 1.00 0.00 C ATOM 0 H ILE A 41 1.723 -19.617 1.591 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.101 -21.765 0.721 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.323 -18.820 0.027 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.777 -20.186 2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.315 -19.248 2.544 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.694 -19.412 -0.351 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.601 -20.390 -1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.338 -21.097 0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.303 -17.902 3.013 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.429 -17.254 1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.914 -18.206 1.370 1.00 0.00 H new