USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 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 Single : A 26 GLN :FLIP amide:sc= -0.742 F(o=-2!,f=-0.74) USER MOD Single : A 29 GLN : amide:sc= 0.96 K(o=0.96,f=-2.2) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.224 F(o=-1,f=-0.22) USER MOD Single : A 33 LYS NZ :NH3+ -108:sc= -17.1! (180deg=-20.1!) USER MOD Single : A 34 ASN : amide:sc= -0.184 X(o=-0.18,f=-0.0075) USER MOD Single : A 36 LYS NZ :NH3+ 151:sc= 0.799 (180deg=-0.432!) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -4.671 17.075 -1.403 1.00 0.00 N ATOM 42 CA LEU A 14 -5.764 16.632 -0.553 1.00 0.00 C ATOM 43 C LEU A 14 -6.676 15.691 -1.330 1.00 0.00 C ATOM 44 O LEU A 14 -6.827 15.818 -2.549 1.00 0.00 O ATOM 45 CB LEU A 14 -6.567 17.826 -0.025 1.00 0.00 C ATOM 46 CG LEU A 14 -7.375 18.581 -1.081 1.00 0.00 C ATOM 47 CD1 LEU A 14 -8.853 18.247 -0.961 1.00 0.00 C ATOM 48 CD2 LEU A 14 -7.156 20.079 -0.950 1.00 0.00 C ATOM 0 HA LEU A 14 -5.342 16.102 0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.249 17.472 0.748 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.879 18.524 0.452 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.030 18.268 -2.066 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.412 18.793 -1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.997 17.176 -1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.211 18.532 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.739 20.600 -1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.473 20.408 0.040 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.098 20.305 -1.086 1.00 0.00 H new ATOM 60 N LEU A 15 -7.252 14.734 -0.621 1.00 0.00 N ATOM 61 CA LEU A 15 -8.137 13.732 -1.225 1.00 0.00 C ATOM 62 C LEU A 15 -7.325 12.811 -2.134 1.00 0.00 C ATOM 63 O LEU A 15 -7.154 11.625 -1.838 1.00 0.00 O ATOM 64 CB LEU A 15 -9.273 14.406 -2.008 1.00 0.00 C ATOM 65 CG LEU A 15 -10.617 13.675 -1.959 1.00 0.00 C ATOM 66 CD1 LEU A 15 -11.748 14.614 -2.347 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.599 12.461 -2.874 1.00 0.00 C ATOM 0 H LEU A 15 -7.125 14.624 0.385 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.589 13.138 -0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.412 15.415 -1.621 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.968 14.503 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.785 13.334 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -12.696 14.078 -2.307 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -11.777 15.455 -1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.583 14.984 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.563 11.955 -2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.408 12.780 -3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.813 11.776 -2.555 1.00 0.00 H new ATOM 79 N ARG A 16 -6.789 13.375 -3.217 1.00 0.00 N ATOM 80 CA ARG A 16 -5.956 12.613 -4.140 1.00 0.00 C ATOM 81 C ARG A 16 -4.695 12.141 -3.427 1.00 0.00 C ATOM 82 O ARG A 16 -4.238 11.019 -3.635 1.00 0.00 O ATOM 83 CB ARG A 16 -5.602 13.447 -5.376 1.00 0.00 C ATOM 84 CG ARG A 16 -4.741 14.668 -5.084 1.00 0.00 C ATOM 85 CD ARG A 16 -4.275 15.347 -6.366 1.00 0.00 C ATOM 86 NE ARG A 16 -5.336 15.394 -7.382 1.00 0.00 N ATOM 87 CZ ARG A 16 -5.675 16.476 -8.079 1.00 0.00 C ATOM 88 NH1 ARG A 16 -5.028 17.616 -7.925 1.00 0.00 N ATOM 89 NH2 ARG A 16 -6.665 16.406 -8.949 1.00 0.00 N ATOM 0 H ARG A 16 -6.918 14.354 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.517 11.742 -4.479 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.079 12.811 -6.091 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.525 13.774 -5.855 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.308 15.378 -4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.874 14.370 -4.494 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.945 16.361 -6.140 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.413 14.813 -6.766 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.851 14.533 -7.567 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.254 17.678 -7.263 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.302 18.435 -8.468 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.165 15.527 -9.083 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.931 17.231 -9.487 1.00 0.00 H new ATOM 103 N GLU A 17 -4.159 12.992 -2.552 1.00 0.00 N ATOM 104 CA GLU A 17 -2.973 12.646 -1.779 1.00 0.00 C ATOM 105 C GLU A 17 -3.295 11.537 -0.790 1.00 0.00 C ATOM 106 O GLU A 17 -2.482 10.651 -0.543 1.00 0.00 O ATOM 107 CB GLU A 17 -2.448 13.878 -1.039 1.00 0.00 C ATOM 108 CG GLU A 17 -0.950 14.102 -1.209 1.00 0.00 C ATOM 109 CD GLU A 17 -0.477 13.861 -2.631 1.00 0.00 C ATOM 110 OE1 GLU A 17 -0.591 14.789 -3.460 1.00 0.00 O ATOM 111 OE2 GLU A 17 0.000 12.744 -2.913 1.00 0.00 O ATOM 0 H GLU A 17 -4.529 13.924 -2.363 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.201 12.292 -2.462 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.981 14.760 -1.395 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.673 13.777 0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.705 15.123 -0.917 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.409 13.439 -0.534 1.00 0.00 H new ATOM 118 N VAL A 18 -4.506 11.587 -0.245 1.00 0.00 N ATOM 119 CA VAL A 18 -4.962 10.580 0.704 1.00 0.00 C ATOM 120 C VAL A 18 -5.192 9.248 0.000 1.00 0.00 C ATOM 121 O VAL A 18 -4.729 8.204 0.467 1.00 0.00 O ATOM 122 CB VAL A 18 -6.250 11.018 1.424 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.812 9.889 2.276 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.995 12.251 2.278 1.00 0.00 C ATOM 0 H VAL A 18 -5.190 12.316 -0.445 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.179 10.462 1.453 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.989 11.269 0.663 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.722 10.226 2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.042 9.033 1.641 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.076 9.597 3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.918 12.544 2.778 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.233 12.025 3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.651 13.068 1.644 1.00 0.00 H new ATOM 134 N LEU A 19 -5.885 9.286 -1.139 1.00 0.00 N ATOM 135 CA LEU A 19 -6.139 8.064 -1.898 1.00 0.00 C ATOM 136 C LEU A 19 -4.837 7.498 -2.458 1.00 0.00 C ATOM 137 O LEU A 19 -4.721 6.286 -2.668 1.00 0.00 O ATOM 138 CB LEU A 19 -7.168 8.295 -3.011 1.00 0.00 C ATOM 139 CG LEU A 19 -6.793 9.353 -4.046 1.00 0.00 C ATOM 140 CD1 LEU A 19 -5.973 8.746 -5.173 1.00 0.00 C ATOM 141 CD2 LEU A 19 -8.043 10.017 -4.598 1.00 0.00 C ATOM 0 H LEU A 19 -6.274 10.135 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.563 7.329 -1.214 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.336 7.350 -3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.115 8.580 -2.553 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.182 10.109 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.719 9.521 -5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.058 8.316 -4.766 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.553 7.966 -5.666 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.760 10.769 -5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.676 9.266 -5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.591 10.493 -3.785 1.00 0.00 H new ATOM 153 N GLU A 20 -3.845 8.369 -2.653 1.00 0.00 N ATOM 154 CA GLU A 20 -2.543 7.944 -3.131 1.00 0.00 C ATOM 155 C GLU A 20 -1.680 7.532 -1.940 1.00 0.00 C ATOM 156 O GLU A 20 -0.793 6.690 -2.066 1.00 0.00 O ATOM 157 CB GLU A 20 -1.877 9.065 -3.925 1.00 0.00 C ATOM 158 CG GLU A 20 -1.788 8.778 -5.417 1.00 0.00 C ATOM 159 CD GLU A 20 -0.461 8.179 -5.831 1.00 0.00 C ATOM 160 OE1 GLU A 20 -0.203 7.008 -5.480 1.00 0.00 O ATOM 161 OE2 GLU A 20 0.313 8.878 -6.519 1.00 0.00 O ATOM 0 H GLU A 20 -3.926 9.372 -2.485 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.660 7.089 -3.796 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.435 9.989 -3.773 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.873 9.231 -3.534 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.591 8.096 -5.698 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.949 9.704 -5.969 1.00 0.00 H new ATOM 187 N ALA A 22 -2.916 6.006 0.733 1.00 0.00 N ATOM 188 CA ALA A 22 -3.383 4.663 1.047 1.00 0.00 C ATOM 189 C ALA A 22 -2.850 3.686 0.001 1.00 0.00 C ATOM 190 O ALA A 22 -2.564 2.526 0.302 1.00 0.00 O ATOM 191 CB ALA A 22 -4.905 4.623 1.104 1.00 0.00 C ATOM 0 HA ALA A 22 -3.009 4.372 2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.234 3.611 1.340 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.258 5.308 1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.313 4.921 0.138 1.00 0.00 H new ATOM 197 N ARG A 23 -2.692 4.184 -1.230 1.00 0.00 N ATOM 198 CA ARG A 23 -2.164 3.391 -2.327 1.00 0.00 C ATOM 199 C ARG A 23 -0.652 3.247 -2.187 1.00 0.00 C ATOM 200 O ARG A 23 -0.023 3.986 -1.427 1.00 0.00 O ATOM 201 CB ARG A 23 -2.506 4.061 -3.655 1.00 0.00 C ATOM 202 CG ARG A 23 -2.897 3.082 -4.750 1.00 0.00 C ATOM 203 CD ARG A 23 -4.352 2.670 -4.613 1.00 0.00 C ATOM 204 NE ARG A 23 -5.237 3.839 -4.591 1.00 0.00 N ATOM 205 CZ ARG A 23 -5.946 4.269 -5.627 1.00 0.00 C ATOM 206 NH1 ARG A 23 -5.917 3.630 -6.783 1.00 0.00 N ATOM 207 NH2 ARG A 23 -6.681 5.354 -5.503 1.00 0.00 N ATOM 0 H ARG A 23 -2.927 5.143 -1.485 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.614 2.399 -2.301 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.325 4.763 -3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.648 4.643 -3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.734 3.538 -5.726 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.259 2.200 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.627 2.018 -5.442 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.484 2.094 -3.697 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.313 4.359 -3.717 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.344 2.793 -6.889 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.468 3.974 -7.570 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.702 5.857 -4.616 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.229 5.692 -6.294 1.00 0.00 H new ATOM 221 N ALA A 24 -0.067 2.294 -2.911 1.00 0.00 N ATOM 222 CA ALA A 24 1.377 2.062 -2.846 1.00 0.00 C ATOM 223 C ALA A 24 1.785 1.552 -1.464 1.00 0.00 C ATOM 224 O ALA A 24 2.289 0.437 -1.338 1.00 0.00 O ATOM 225 CB ALA A 24 2.132 3.338 -3.211 1.00 0.00 C ATOM 0 H ALA A 24 -0.567 1.672 -3.547 1.00 0.00 H new ATOM 0 HA ALA A 24 1.640 1.291 -3.570 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.205 3.153 -3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.865 3.642 -4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.866 4.131 -2.512 1.00 0.00 H new ATOM 231 N GLU A 25 1.540 2.360 -0.433 1.00 0.00 N ATOM 232 CA GLU A 25 1.860 1.982 0.944 1.00 0.00 C ATOM 233 C GLU A 25 1.206 0.649 1.308 1.00 0.00 C ATOM 234 O GLU A 25 1.878 -0.274 1.774 1.00 0.00 O ATOM 235 CB GLU A 25 1.407 3.074 1.912 1.00 0.00 C ATOM 236 CG GLU A 25 2.523 4.030 2.302 1.00 0.00 C ATOM 237 CD GLU A 25 2.757 4.080 3.796 1.00 0.00 C ATOM 238 OE1 GLU A 25 3.440 3.172 4.319 1.00 0.00 O ATOM 239 OE2 GLU A 25 2.259 5.026 4.442 1.00 0.00 O ATOM 0 H GLU A 25 1.119 3.284 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 25 2.941 1.866 1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.595 3.640 1.456 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.005 2.609 2.812 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.445 3.728 1.804 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.280 5.030 1.943 1.00 0.00 H new ATOM 246 N GLN A 26 -0.109 0.553 1.076 1.00 0.00 N ATOM 247 CA GLN A 26 -0.861 -0.672 1.367 1.00 0.00 C ATOM 248 C GLN A 26 -0.186 -1.908 0.756 1.00 0.00 C ATOM 249 O GLN A 26 -0.288 -3.006 1.300 1.00 0.00 O ATOM 250 CB GLN A 26 -2.307 -0.552 0.861 1.00 0.00 C ATOM 251 CG GLN A 26 -2.427 -0.183 -0.614 1.00 0.00 C ATOM 252 CD GLN A 26 -2.771 -1.368 -1.492 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.839 -1.764 -2.344 1.00 0.00 O flip ATOM 254 NE2 GLN A 26 -3.864 -1.921 -1.408 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.673 1.309 0.688 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.874 -0.799 2.450 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.818 -1.500 1.029 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.826 0.200 1.455 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.193 0.583 -0.730 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.487 0.252 -0.952 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.555 -1.585 -0.738 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.081 -2.717 -2.008 1.00 0.00 H new ATOM 263 N LEU A 27 0.518 -1.718 -0.364 1.00 0.00 N ATOM 264 CA LEU A 27 1.222 -2.815 -1.026 1.00 0.00 C ATOM 265 C LEU A 27 2.689 -2.838 -0.615 1.00 0.00 C ATOM 266 O LEU A 27 3.210 -3.885 -0.247 1.00 0.00 O ATOM 267 CB LEU A 27 1.094 -2.696 -2.550 1.00 0.00 C ATOM 268 CG LEU A 27 2.030 -3.595 -3.362 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.754 -5.059 -3.063 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.875 -3.317 -4.847 1.00 0.00 C ATOM 0 H LEU A 27 0.614 -0.815 -0.829 1.00 0.00 H new ATOM 0 HA LEU A 27 0.763 -3.753 -0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.066 -2.925 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.278 -1.660 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 27 3.058 -3.373 -3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.428 -5.683 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.913 -5.250 -2.002 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.722 -5.295 -3.324 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.547 -3.964 -5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.846 -3.512 -5.148 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.121 -2.275 -5.050 1.00 0.00 H new ATOM 282 N ALA A 28 3.352 -1.684 -0.664 1.00 0.00 N ATOM 283 CA ALA A 28 4.758 -1.603 -0.273 1.00 0.00 C ATOM 284 C ALA A 28 4.977 -2.247 1.098 1.00 0.00 C ATOM 285 O ALA A 28 5.996 -2.901 1.327 1.00 0.00 O ATOM 286 CB ALA A 28 5.229 -0.154 -0.273 1.00 0.00 C ATOM 0 H ALA A 28 2.943 -0.800 -0.967 1.00 0.00 H new ATOM 0 HA ALA A 28 5.350 -2.155 -1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.278 -0.112 0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.115 0.266 -1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.632 0.423 0.433 1.00 0.00 H new ATOM 292 N GLN A 29 4.003 -2.082 1.994 1.00 0.00 N ATOM 293 CA GLN A 29 4.082 -2.673 3.327 1.00 0.00 C ATOM 294 C GLN A 29 3.625 -4.135 3.294 1.00 0.00 C ATOM 295 O GLN A 29 4.218 -4.999 3.942 1.00 0.00 O ATOM 296 CB GLN A 29 3.230 -1.871 4.317 1.00 0.00 C ATOM 297 CG GLN A 29 3.539 -0.379 4.323 1.00 0.00 C ATOM 298 CD GLN A 29 4.899 -0.051 4.913 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.653 -0.938 5.313 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.219 1.233 4.973 1.00 0.00 N ATOM 0 H GLN A 29 3.153 -1.545 1.820 1.00 0.00 H new ATOM 0 HA GLN A 29 5.120 -2.643 3.657 1.00 0.00 H new ATOM 0 HB2 GLN A 29 2.177 -2.014 4.075 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.383 -2.269 5.320 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.493 -0.001 3.302 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.769 0.143 4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.566 1.938 4.631 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.118 1.517 5.361 1.00 0.00 H new ATOM 309 N GLU A 30 2.571 -4.407 2.518 1.00 0.00 N ATOM 310 CA GLU A 30 2.031 -5.763 2.385 1.00 0.00 C ATOM 311 C GLU A 30 2.939 -6.656 1.536 1.00 0.00 C ATOM 312 O GLU A 30 3.009 -7.859 1.764 1.00 0.00 O ATOM 313 CB GLU A 30 0.618 -5.717 1.790 1.00 0.00 C ATOM 314 CG GLU A 30 0.057 -7.088 1.431 1.00 0.00 C ATOM 315 CD GLU A 30 -1.372 -7.302 1.904 1.00 0.00 C ATOM 316 OE1 GLU A 30 -2.026 -8.265 1.502 1.00 0.00 O ATOM 0 H GLU A 30 2.074 -3.704 1.971 1.00 0.00 H new ATOM 0 HA GLU A 30 1.984 -6.199 3.383 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.051 -5.236 2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.631 -5.094 0.896 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.096 -7.216 0.349 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.694 -7.858 1.866 1.00 0.00 H new ATOM 323 N ALA A 31 3.647 -6.090 0.567 1.00 0.00 N ATOM 324 CA ALA A 31 4.538 -6.895 -0.257 1.00 0.00 C ATOM 325 C ALA A 31 5.636 -7.512 0.601 1.00 0.00 C ATOM 326 O ALA A 31 6.053 -8.648 0.369 1.00 0.00 O ATOM 327 CB ALA A 31 5.118 -6.069 -1.397 1.00 0.00 C ATOM 0 H ALA A 31 3.624 -5.097 0.335 1.00 0.00 H new ATOM 0 HA ALA A 31 3.963 -7.706 -0.704 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.780 -6.692 -1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.308 -5.692 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.681 -5.230 -0.988 1.00 0.00 H new ATOM 333 N HIS A 32 6.072 -6.775 1.619 1.00 0.00 N ATOM 334 CA HIS A 32 7.093 -7.268 2.536 1.00 0.00 C ATOM 335 C HIS A 32 6.527 -8.387 3.422 1.00 0.00 C ATOM 336 O HIS A 32 7.285 -9.221 3.939 1.00 0.00 O ATOM 337 CB HIS A 32 7.642 -6.108 3.385 1.00 0.00 C ATOM 338 CG HIS A 32 8.122 -6.504 4.748 1.00 0.00 C ATOM 339 ND1 HIS A 32 7.434 -6.845 5.863 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 9.457 -6.578 5.087 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 8.356 -7.116 6.843 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 9.569 -6.949 6.350 1.00 0.00 N flip ATOM 0 H HIS A 32 5.734 -5.836 1.829 1.00 0.00 H new ATOM 0 HA HIS A 32 7.916 -7.688 1.958 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.466 -5.639 2.846 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.862 -5.354 3.494 1.00 0.00 H new ATOM 0 HD2 HIS A 32 10.282 -6.366 4.423 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.126 -7.417 7.854 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.444 -7.083 6.858 1.00 0.00 H new ATOM 351 N LYS A 33 5.196 -8.419 3.574 1.00 0.00 N ATOM 352 CA LYS A 33 4.539 -9.455 4.378 1.00 0.00 C ATOM 353 C LYS A 33 3.997 -10.562 3.473 1.00 0.00 C ATOM 354 O LYS A 33 4.139 -11.749 3.778 1.00 0.00 O ATOM 355 CB LYS A 33 3.425 -8.857 5.264 1.00 0.00 C ATOM 356 CG LYS A 33 2.253 -8.251 4.514 1.00 0.00 C ATOM 357 CD LYS A 33 1.247 -9.312 4.079 1.00 0.00 C ATOM 358 CE LYS A 33 -0.166 -8.970 4.528 1.00 0.00 C ATOM 359 NZ LYS A 33 -0.613 -7.690 3.992 1.00 0.00 N ATOM 0 H LYS A 33 4.558 -7.744 3.153 1.00 0.00 H new ATOM 0 HA LYS A 33 5.281 -9.892 5.047 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.048 -9.640 5.922 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.864 -8.089 5.901 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.756 -7.518 5.149 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.620 -7.717 3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.269 -9.411 2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.536 -10.278 4.493 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.849 -9.756 4.207 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.204 -8.940 5.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.642 -6.985 4.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.047 -7.373 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.564 -7.797 3.584 1.00 0.00 H new ATOM 371 N ASN A 34 3.401 -10.170 2.347 1.00 0.00 N ATOM 372 CA ASN A 34 2.865 -11.123 1.383 1.00 0.00 C ATOM 373 C ASN A 34 3.951 -12.083 0.927 1.00 0.00 C ATOM 374 O ASN A 34 3.760 -13.298 0.943 1.00 0.00 O ATOM 375 CB ASN A 34 2.283 -10.393 0.172 1.00 0.00 C ATOM 376 CG ASN A 34 1.335 -11.264 -0.626 1.00 0.00 C ATOM 377 OD1 ASN A 34 1.523 -11.468 -1.822 1.00 0.00 O ATOM 378 ND2 ASN A 34 0.318 -11.794 0.032 1.00 0.00 N ATOM 0 H ASN A 34 3.278 -9.193 2.082 1.00 0.00 H new ATOM 0 HA ASN A 34 2.071 -11.688 1.871 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.756 -9.500 0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.096 -10.059 -0.473 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.345 -12.397 -0.454 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.197 -11.600 1.026 1.00 0.00 H new ATOM 385 N ARG A 35 5.100 -11.527 0.534 1.00 0.00 N ATOM 386 CA ARG A 35 6.226 -12.342 0.090 1.00 0.00 C ATOM 387 C ARG A 35 6.534 -13.447 1.103 1.00 0.00 C ATOM 388 O ARG A 35 6.995 -14.524 0.730 1.00 0.00 O ATOM 389 CB ARG A 35 7.457 -11.467 -0.135 1.00 0.00 C ATOM 390 CG ARG A 35 7.308 -10.519 -1.311 1.00 0.00 C ATOM 391 CD ARG A 35 7.816 -11.141 -2.601 1.00 0.00 C ATOM 392 NE ARG A 35 6.726 -11.376 -3.554 1.00 0.00 N ATOM 393 CZ ARG A 35 6.157 -10.430 -4.289 1.00 0.00 C ATOM 394 NH1 ARG A 35 6.562 -9.178 -4.197 1.00 0.00 N ATOM 395 NH2 ARG A 35 5.178 -10.737 -5.116 1.00 0.00 N ATOM 0 H ARG A 35 5.271 -10.522 0.515 1.00 0.00 H new ATOM 0 HA ARG A 35 5.954 -12.814 -0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.654 -10.888 0.768 1.00 0.00 H new ATOM 0 HB3 ARG A 35 8.324 -12.106 -0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.259 -10.245 -1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 35 7.857 -9.599 -1.109 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.560 -10.485 -3.053 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.315 -12.084 -2.379 1.00 0.00 H new ATOM 0 HE ARG A 35 6.383 -12.331 -3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.318 -8.932 -3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.120 -8.456 -4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.858 -11.702 -5.191 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.741 -10.009 -5.681 1.00 0.00 H new ATOM 409 N LYS A 36 6.260 -13.178 2.382 1.00 0.00 N ATOM 410 CA LYS A 36 6.489 -14.155 3.437 1.00 0.00 C ATOM 411 C LYS A 36 5.387 -15.206 3.433 1.00 0.00 C ATOM 412 O LYS A 36 5.653 -16.401 3.301 1.00 0.00 O ATOM 413 CB LYS A 36 6.548 -13.459 4.793 1.00 0.00 C ATOM 414 CG LYS A 36 7.352 -12.170 4.796 1.00 0.00 C ATOM 415 CD LYS A 36 8.545 -12.225 3.848 1.00 0.00 C ATOM 416 CE LYS A 36 9.739 -11.465 4.405 1.00 0.00 C ATOM 417 NZ LYS A 36 9.562 -9.987 4.291 1.00 0.00 N ATOM 0 H LYS A 36 5.879 -12.289 2.707 1.00 0.00 H new ATOM 0 HA LYS A 36 7.443 -14.650 3.254 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.532 -13.241 5.122 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.979 -14.145 5.523 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.704 -11.341 4.512 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.704 -11.968 5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.824 -13.264 3.673 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.263 -11.804 2.883 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.884 -11.733 5.451 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.641 -11.765 3.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.082 -9.515 5.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.929 -9.663 3.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.551 -9.752 4.362 1.00 0.00 H new ATOM 431 N LEU A 37 4.144 -14.746 3.555 1.00 0.00 N ATOM 432 CA LEU A 37 2.987 -15.638 3.544 1.00 0.00 C ATOM 433 C LEU A 37 2.913 -16.439 2.237 1.00 0.00 C ATOM 434 O LEU A 37 2.224 -17.456 2.169 1.00 0.00 O ATOM 435 CB LEU A 37 1.697 -14.833 3.738 1.00 0.00 C ATOM 436 CG LEU A 37 1.592 -14.087 5.070 1.00 0.00 C ATOM 437 CD1 LEU A 37 1.035 -12.691 4.855 1.00 0.00 C ATOM 438 CD2 LEU A 37 0.724 -14.860 6.049 1.00 0.00 C ATOM 0 H LEU A 37 3.912 -13.759 3.663 1.00 0.00 H new ATOM 0 HA LEU A 37 3.099 -16.343 4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.613 -14.110 2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.848 -15.511 3.651 1.00 0.00 H new ATOM 0 HG LEU A 37 2.593 -13.999 5.493 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.967 -12.175 5.813 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.695 -12.135 4.189 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.043 -12.760 4.409 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.662 -14.313 6.990 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.276 -14.980 5.632 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.163 -15.842 6.228 1.00 0.00 H new ATOM 469 N GLU A 39 4.736 -18.505 1.068 1.00 0.00 N ATOM 470 CA GLU A 39 5.096 -19.902 1.310 1.00 0.00 C ATOM 471 C GLU A 39 3.865 -20.697 1.743 1.00 0.00 C ATOM 472 O GLU A 39 3.750 -21.890 1.467 1.00 0.00 O ATOM 473 CB GLU A 39 6.190 -19.992 2.379 1.00 0.00 C ATOM 474 CG GLU A 39 7.519 -20.518 1.852 1.00 0.00 C ATOM 475 CD GLU A 39 7.687 -22.012 2.054 1.00 0.00 C ATOM 476 OE1 GLU A 39 7.621 -22.467 3.215 1.00 0.00 O ATOM 477 OE2 GLU A 39 7.890 -22.725 1.049 1.00 0.00 O ATOM 0 HA GLU A 39 5.480 -20.329 0.383 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.346 -19.003 2.811 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.846 -20.641 3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.598 -20.289 0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.334 -19.995 2.352 1.00 0.00 H new ATOM 484 N ILE A 40 2.939 -20.009 2.411 1.00 0.00 N ATOM 485 CA ILE A 40 1.697 -20.623 2.879 1.00 0.00 C ATOM 486 C ILE A 40 0.538 -20.345 1.916 1.00 0.00 C ATOM 487 O ILE A 40 -0.370 -21.163 1.774 1.00 0.00 O ATOM 488 CB ILE A 40 1.319 -20.125 4.292 1.00 0.00 C ATOM 489 CG1 ILE A 40 2.465 -20.373 5.276 1.00 0.00 C ATOM 490 CG2 ILE A 40 0.049 -20.810 4.779 1.00 0.00 C ATOM 491 CD1 ILE A 40 3.170 -21.701 5.082 1.00 0.00 C ATOM 0 H ILE A 40 3.027 -19.019 2.641 1.00 0.00 H new ATOM 0 HA ILE A 40 1.874 -21.698 2.919 1.00 0.00 H new ATOM 0 HB ILE A 40 1.136 -19.052 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.194 -19.569 5.178 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.074 -20.326 6.292 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.201 -20.446 5.776 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -0.770 -20.587 4.095 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.208 -21.888 4.815 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.968 -21.800 5.818 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.456 -22.514 5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.594 -21.745 4.079 1.00 0.00 H new ATOM 503 N ILE A 41 0.575 -19.186 1.257 1.00 0.00 N ATOM 504 CA ILE A 41 -0.472 -18.805 0.309 1.00 0.00 C ATOM 505 C ILE A 41 -0.304 -19.542 -1.019 1.00 0.00 C ATOM 506 O ILE A 41 -1.283 -19.834 -1.707 1.00 0.00 O ATOM 507 CB ILE A 41 -0.478 -17.280 0.049 1.00 0.00 C ATOM 508 CG1 ILE A 41 -0.649 -16.509 1.361 1.00 0.00 C ATOM 509 CG2 ILE A 41 -1.589 -16.908 -0.925 1.00 0.00 C ATOM 510 CD1 ILE A 41 -0.440 -15.017 1.215 1.00 0.00 C ATOM 0 H ILE A 41 1.318 -18.495 1.362 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.424 -19.086 0.760 1.00 0.00 H new ATOM 0 HB ILE A 41 0.481 -17.007 -0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.650 -16.691 1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.056 -16.897 2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.578 -15.832 -1.096 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.433 -17.427 -1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.552 -17.199 -0.506 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.576 -14.534 2.183 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.570 -14.825 0.853 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.163 -14.616 0.504 1.00 0.00 H new