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 Single : A 26 GLN : amide:sc= -0.717 K(o=-0.72,f=-6.6!) USER MOD Single : A 29 GLN : amide:sc= 0.825 K(o=0.83,f=-2.9!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -1.07 F(o=-2.5!,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 171:sc= -17! (180deg=-17.7!) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.131 F(o=-0.78,f=-0.13) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N LEU A 14 -5.417 16.945 -1.360 1.00 0.00 N ATOM 42 CA LEU A 14 -6.049 16.261 -0.242 1.00 0.00 C ATOM 43 C LEU A 14 -6.536 14.865 -0.622 1.00 0.00 C ATOM 44 O LEU A 14 -5.791 13.898 -0.481 1.00 0.00 O ATOM 45 CB LEU A 14 -7.192 17.106 0.337 1.00 0.00 C ATOM 46 CG LEU A 14 -6.772 18.131 1.392 1.00 0.00 C ATOM 47 CD1 LEU A 14 -7.961 18.979 1.810 1.00 0.00 C ATOM 48 CD2 LEU A 14 -6.165 17.436 2.600 1.00 0.00 C ATOM 0 HA LEU A 14 -5.290 16.133 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.685 17.631 -0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.931 16.436 0.777 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.017 18.784 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.645 19.703 2.561 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.356 19.506 0.941 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.737 18.337 2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.872 18.181 3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.899 16.759 3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.288 16.868 2.290 1.00 0.00 H new ATOM 60 N LEU A 15 -7.774 14.754 -1.105 1.00 0.00 N ATOM 61 CA LEU A 15 -8.327 13.464 -1.496 1.00 0.00 C ATOM 62 C LEU A 15 -7.314 12.678 -2.331 1.00 0.00 C ATOM 63 O LEU A 15 -7.059 11.499 -2.073 1.00 0.00 O ATOM 64 CB LEU A 15 -9.634 13.673 -2.271 1.00 0.00 C ATOM 65 CG LEU A 15 -10.087 12.486 -3.114 1.00 0.00 C ATOM 66 CD1 LEU A 15 -10.993 11.573 -2.308 1.00 0.00 C ATOM 67 CD2 LEU A 15 -10.792 12.962 -4.372 1.00 0.00 C ATOM 0 H LEU A 15 -8.409 15.542 -1.233 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.544 12.882 -0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -10.424 13.916 -1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.516 14.538 -2.924 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.204 11.919 -3.409 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.306 10.732 -2.927 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.453 11.202 -1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.872 12.129 -1.981 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -11.108 12.100 -4.960 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -11.665 13.554 -4.098 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -10.110 13.574 -4.962 1.00 0.00 H new ATOM 79 N ARG A 16 -6.733 13.346 -3.326 1.00 0.00 N ATOM 80 CA ARG A 16 -5.742 12.713 -4.194 1.00 0.00 C ATOM 81 C ARG A 16 -4.440 12.407 -3.456 1.00 0.00 C ATOM 82 O ARG A 16 -3.864 11.337 -3.644 1.00 0.00 O ATOM 83 CB ARG A 16 -5.464 13.547 -5.452 1.00 0.00 C ATOM 84 CG ARG A 16 -5.386 15.053 -5.234 1.00 0.00 C ATOM 85 CD ARG A 16 -6.234 15.808 -6.256 1.00 0.00 C ATOM 86 NE ARG A 16 -6.192 15.175 -7.583 1.00 0.00 N ATOM 87 CZ ARG A 16 -7.022 15.458 -8.585 1.00 0.00 C ATOM 88 NH1 ARG A 16 -7.974 16.360 -8.437 1.00 0.00 N ATOM 89 NH2 ARG A 16 -6.897 14.830 -9.739 1.00 0.00 N ATOM 0 H ARG A 16 -6.930 14.321 -3.551 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.177 11.764 -4.509 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.524 13.211 -5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.246 13.343 -6.183 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.726 15.295 -4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.349 15.380 -5.307 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.266 15.853 -5.908 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.879 16.836 -6.333 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.475 14.468 -7.748 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.080 16.849 -7.548 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.604 16.568 -9.212 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.166 14.130 -9.862 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.532 15.045 -10.508 1.00 0.00 H new ATOM 103 N GLU A 17 -3.985 13.318 -2.597 1.00 0.00 N ATOM 104 CA GLU A 17 -2.760 13.070 -1.839 1.00 0.00 C ATOM 105 C GLU A 17 -2.997 11.968 -0.818 1.00 0.00 C ATOM 106 O GLU A 17 -2.123 11.140 -0.559 1.00 0.00 O ATOM 107 CB GLU A 17 -2.281 14.340 -1.138 1.00 0.00 C ATOM 108 CG GLU A 17 -0.793 14.612 -1.337 1.00 0.00 C ATOM 109 CD GLU A 17 -0.414 16.059 -1.107 1.00 0.00 C ATOM 110 OE1 GLU A 17 -0.359 16.488 0.060 1.00 0.00 O ATOM 111 OE2 GLU A 17 -0.170 16.774 -2.104 1.00 0.00 O ATOM 0 H GLU A 17 -4.434 14.215 -2.411 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.984 12.755 -2.537 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.852 15.190 -1.511 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.489 14.259 -0.071 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.221 13.981 -0.657 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.511 14.326 -2.350 1.00 0.00 H new ATOM 118 N VAL A 18 -4.200 11.957 -0.257 1.00 0.00 N ATOM 119 CA VAL A 18 -4.576 10.949 0.726 1.00 0.00 C ATOM 120 C VAL A 18 -4.708 9.583 0.070 1.00 0.00 C ATOM 121 O VAL A 18 -4.156 8.597 0.564 1.00 0.00 O ATOM 122 CB VAL A 18 -5.886 11.312 1.452 1.00 0.00 C ATOM 123 CG1 VAL A 18 -6.405 10.134 2.267 1.00 0.00 C ATOM 124 CG2 VAL A 18 -5.687 12.527 2.344 1.00 0.00 C ATOM 0 H VAL A 18 -4.932 12.635 -0.466 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.780 10.915 1.470 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.631 11.556 0.695 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.330 10.418 2.769 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.596 9.289 1.605 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.661 9.851 3.011 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.624 12.766 2.847 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.920 12.310 3.088 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.374 13.377 1.737 1.00 0.00 H new ATOM 134 N LEU A 19 -5.412 9.526 -1.059 1.00 0.00 N ATOM 135 CA LEU A 19 -5.564 8.266 -1.770 1.00 0.00 C ATOM 136 C LEU A 19 -4.198 7.742 -2.198 1.00 0.00 C ATOM 137 O LEU A 19 -3.975 6.531 -2.227 1.00 0.00 O ATOM 138 CB LEU A 19 -6.509 8.411 -2.971 1.00 0.00 C ATOM 139 CG LEU A 19 -5.859 8.894 -4.266 1.00 0.00 C ATOM 140 CD1 LEU A 19 -5.272 7.727 -5.042 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.868 9.645 -5.119 1.00 0.00 C ATOM 0 H LEU A 19 -5.877 10.324 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.017 7.540 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.979 7.446 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.304 9.106 -2.703 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.048 9.575 -4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.814 8.094 -5.961 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.517 7.229 -4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.063 7.019 -5.289 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.388 9.982 -6.038 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.700 8.985 -5.365 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.241 10.508 -4.567 1.00 0.00 H new ATOM 153 N GLU A 20 -3.274 8.665 -2.485 1.00 0.00 N ATOM 154 CA GLU A 20 -1.925 8.305 -2.865 1.00 0.00 C ATOM 155 C GLU A 20 -1.122 7.913 -1.630 1.00 0.00 C ATOM 156 O GLU A 20 -0.216 7.086 -1.704 1.00 0.00 O ATOM 157 CB GLU A 20 -1.262 9.475 -3.582 1.00 0.00 C ATOM 158 CG GLU A 20 -1.030 9.232 -5.065 1.00 0.00 C ATOM 159 CD GLU A 20 -0.464 7.858 -5.366 1.00 0.00 C ATOM 160 OE1 GLU A 20 0.760 7.671 -5.213 1.00 0.00 O ATOM 161 OE2 GLU A 20 -1.247 6.967 -5.755 1.00 0.00 O ATOM 0 H GLU A 20 -3.448 9.670 -2.458 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.958 7.451 -3.542 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.883 10.363 -3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.306 9.688 -3.104 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.973 9.354 -5.598 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.347 9.991 -5.448 1.00 0.00 H new ATOM 187 N ALA A 22 -2.399 6.329 0.921 1.00 0.00 N ATOM 188 CA ALA A 22 -2.823 4.960 1.166 1.00 0.00 C ATOM 189 C ALA A 22 -2.256 4.057 0.070 1.00 0.00 C ATOM 190 O ALA A 22 -1.814 2.939 0.339 1.00 0.00 O ATOM 191 CB ALA A 22 -4.343 4.872 1.217 1.00 0.00 C ATOM 0 HA ALA A 22 -2.443 4.627 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.642 3.840 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.717 5.507 2.020 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.759 5.206 0.266 1.00 0.00 H new ATOM 197 N ARG A 23 -2.246 4.577 -1.164 1.00 0.00 N ATOM 198 CA ARG A 23 -1.708 3.859 -2.311 1.00 0.00 C ATOM 199 C ARG A 23 -0.213 3.632 -2.132 1.00 0.00 C ATOM 200 O ARG A 23 0.433 4.324 -1.344 1.00 0.00 O ATOM 201 CB ARG A 23 -1.968 4.666 -3.584 1.00 0.00 C ATOM 202 CG ARG A 23 -2.347 3.821 -4.793 1.00 0.00 C ATOM 203 CD ARG A 23 -3.858 3.776 -4.982 1.00 0.00 C ATOM 204 NE ARG A 23 -4.567 3.809 -3.697 1.00 0.00 N ATOM 205 CZ ARG A 23 -4.770 2.750 -2.924 1.00 0.00 C ATOM 206 NH1 ARG A 23 -4.374 1.552 -3.309 1.00 0.00 N ATOM 207 NH2 ARG A 23 -5.368 2.897 -1.760 1.00 0.00 N ATOM 0 H ARG A 23 -2.610 5.503 -1.388 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.200 2.890 -2.392 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.767 5.382 -3.390 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.075 5.243 -3.824 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.878 4.231 -5.688 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.963 2.809 -4.667 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.174 4.621 -5.594 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.130 2.871 -5.525 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.928 4.707 -3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.907 1.434 -4.208 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.535 0.744 -2.708 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.673 3.822 -1.456 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.526 2.086 -1.162 1.00 0.00 H new ATOM 221 N ALA A 24 0.338 2.659 -2.855 1.00 0.00 N ATOM 222 CA ALA A 24 1.765 2.348 -2.754 1.00 0.00 C ATOM 223 C ALA A 24 2.101 1.788 -1.369 1.00 0.00 C ATOM 224 O ALA A 24 2.545 0.647 -1.248 1.00 0.00 O ATOM 225 CB ALA A 24 2.597 3.592 -3.067 1.00 0.00 C ATOM 0 H ALA A 24 -0.177 2.075 -3.514 1.00 0.00 H new ATOM 0 HA ALA A 24 2.011 1.580 -3.488 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.657 3.350 -2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.376 3.932 -4.079 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.352 4.382 -2.357 1.00 0.00 H new ATOM 231 N GLU A 25 1.861 2.590 -0.332 1.00 0.00 N ATOM 232 CA GLU A 25 2.114 2.180 1.048 1.00 0.00 C ATOM 233 C GLU A 25 1.352 0.900 1.392 1.00 0.00 C ATOM 234 O GLU A 25 1.956 -0.108 1.769 1.00 0.00 O ATOM 235 CB GLU A 25 1.714 3.302 2.010 1.00 0.00 C ATOM 236 CG GLU A 25 2.900 4.037 2.611 1.00 0.00 C ATOM 237 CD GLU A 25 2.944 3.937 4.120 1.00 0.00 C ATOM 238 OE1 GLU A 25 2.283 4.759 4.789 1.00 0.00 O ATOM 239 OE2 GLU A 25 3.641 3.035 4.632 1.00 0.00 O ATOM 0 H GLU A 25 1.489 3.535 -0.424 1.00 0.00 H new ATOM 0 HA GLU A 25 3.180 1.979 1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.084 4.017 1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.111 2.882 2.815 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.822 3.630 2.197 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.856 5.087 2.321 1.00 0.00 H new ATOM 246 N GLN A 26 0.022 0.945 1.248 1.00 0.00 N ATOM 247 CA GLN A 26 -0.829 -0.215 1.535 1.00 0.00 C ATOM 248 C GLN A 26 -0.268 -1.491 0.908 1.00 0.00 C ATOM 249 O GLN A 26 -0.382 -2.570 1.482 1.00 0.00 O ATOM 250 CB GLN A 26 -2.258 0.026 1.029 1.00 0.00 C ATOM 251 CG GLN A 26 -2.342 0.334 -0.465 1.00 0.00 C ATOM 252 CD GLN A 26 -3.142 -0.688 -1.248 1.00 0.00 C ATOM 253 OE1 GLN A 26 -4.200 -0.369 -1.795 1.00 0.00 O ATOM 254 NE2 GLN A 26 -2.644 -1.915 -1.318 1.00 0.00 N ATOM 0 H GLN A 26 -0.487 1.771 0.935 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.848 -0.346 2.617 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.862 -0.856 1.243 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.695 0.855 1.586 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.792 1.317 -0.601 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.333 0.386 -0.875 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.765 -2.136 -0.850 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.140 -2.638 -1.840 1.00 0.00 H new ATOM 263 N LEU A 27 0.333 -1.362 -0.276 1.00 0.00 N ATOM 264 CA LEU A 27 0.902 -2.508 -0.973 1.00 0.00 C ATOM 265 C LEU A 27 2.350 -2.724 -0.572 1.00 0.00 C ATOM 266 O LEU A 27 2.725 -3.832 -0.214 1.00 0.00 O ATOM 267 CB LEU A 27 0.779 -2.333 -2.491 1.00 0.00 C ATOM 268 CG LEU A 27 1.549 -3.351 -3.337 1.00 0.00 C ATOM 269 CD1 LEU A 27 1.064 -4.763 -3.052 1.00 0.00 C ATOM 270 CD2 LEU A 27 1.407 -3.028 -4.816 1.00 0.00 C ATOM 0 H LEU A 27 0.436 -0.475 -0.769 1.00 0.00 H new ATOM 0 HA LEU A 27 0.337 -3.394 -0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.276 -2.386 -2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.125 -1.333 -2.753 1.00 0.00 H new ATOM 0 HG LEU A 27 2.604 -3.291 -3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.624 -5.470 -3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.217 -4.994 -1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.003 -4.838 -3.290 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.960 -3.761 -5.403 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.354 -3.059 -5.096 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.805 -2.032 -5.011 1.00 0.00 H new ATOM 282 N ALA A 28 3.165 -1.676 -0.615 1.00 0.00 N ATOM 283 CA ALA A 28 4.565 -1.809 -0.223 1.00 0.00 C ATOM 284 C ALA A 28 4.676 -2.467 1.153 1.00 0.00 C ATOM 285 O ALA A 28 5.570 -3.284 1.390 1.00 0.00 O ATOM 286 CB ALA A 28 5.258 -0.452 -0.242 1.00 0.00 C ATOM 0 H ALA A 28 2.888 -0.740 -0.912 1.00 0.00 H new ATOM 0 HA ALA A 28 5.068 -2.452 -0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.300 -0.572 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.211 -0.034 -1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.759 0.221 0.455 1.00 0.00 H new ATOM 292 N GLN A 29 3.743 -2.131 2.048 1.00 0.00 N ATOM 293 CA GLN A 29 3.722 -2.714 3.388 1.00 0.00 C ATOM 294 C GLN A 29 3.094 -4.110 3.357 1.00 0.00 C ATOM 295 O GLN A 29 3.589 -5.040 3.997 1.00 0.00 O ATOM 296 CB GLN A 29 2.946 -1.810 4.352 1.00 0.00 C ATOM 297 CG GLN A 29 3.458 -0.376 4.390 1.00 0.00 C ATOM 298 CD GLN A 29 4.832 -0.245 5.019 1.00 0.00 C ATOM 299 OE1 GLN A 29 5.468 -1.237 5.383 1.00 0.00 O ATOM 300 NE2 GLN A 29 5.298 0.984 5.156 1.00 0.00 N ATOM 0 H GLN A 29 2.996 -1.461 1.868 1.00 0.00 H new ATOM 0 HA GLN A 29 4.750 -2.802 3.739 1.00 0.00 H new ATOM 0 HB2 GLN A 29 1.895 -1.804 4.064 1.00 0.00 H new ATOM 0 HB3 GLN A 29 2.999 -2.233 5.355 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.492 0.017 3.374 1.00 0.00 H new ATOM 0 HG3 GLN A 29 2.751 0.240 4.946 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.741 1.779 4.842 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.215 1.138 5.576 1.00 0.00 H new ATOM 309 N GLU A 30 2.006 -4.253 2.597 1.00 0.00 N ATOM 310 CA GLU A 30 1.314 -5.534 2.472 1.00 0.00 C ATOM 311 C GLU A 30 2.119 -6.523 1.646 1.00 0.00 C ATOM 312 O GLU A 30 2.150 -7.707 1.972 1.00 0.00 O ATOM 313 CB GLU A 30 -0.079 -5.345 1.860 1.00 0.00 C ATOM 314 CG GLU A 30 -0.895 -6.630 1.803 1.00 0.00 C ATOM 315 CD GLU A 30 -1.973 -6.704 2.871 1.00 0.00 C ATOM 316 OE1 GLU A 30 -3.098 -7.124 2.602 1.00 0.00 O ATOM 0 H GLU A 30 1.586 -3.495 2.059 1.00 0.00 H new ATOM 0 HA GLU A 30 1.203 -5.943 3.476 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.625 -4.602 2.441 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.027 -4.946 0.851 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.360 -6.714 0.821 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.225 -7.483 1.913 1.00 0.00 H new ATOM 323 N ALA A 31 2.783 -6.049 0.596 1.00 0.00 N ATOM 324 CA ALA A 31 3.593 -6.919 -0.239 1.00 0.00 C ATOM 325 C ALA A 31 4.689 -7.565 0.592 1.00 0.00 C ATOM 326 O ALA A 31 4.916 -8.769 0.497 1.00 0.00 O ATOM 327 CB ALA A 31 4.165 -6.144 -1.419 1.00 0.00 C ATOM 0 H ALA A 31 2.774 -5.071 0.307 1.00 0.00 H new ATOM 0 HA ALA A 31 2.965 -7.713 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.769 -6.811 -2.034 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.349 -5.738 -2.017 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.786 -5.328 -1.051 1.00 0.00 H new ATOM 333 N HIS A 32 5.330 -6.772 1.448 1.00 0.00 N ATOM 334 CA HIS A 32 6.368 -7.291 2.338 1.00 0.00 C ATOM 335 C HIS A 32 5.812 -8.470 3.150 1.00 0.00 C ATOM 336 O HIS A 32 6.544 -9.398 3.504 1.00 0.00 O ATOM 337 CB HIS A 32 6.884 -6.165 3.258 1.00 0.00 C ATOM 338 CG HIS A 32 7.252 -6.596 4.649 1.00 0.00 C ATOM 339 ND1 HIS A 32 6.520 -7.199 5.615 1.00 0.00 N flip ATOM 340 CD2 HIS A 32 8.501 -6.390 5.193 1.00 0.00 C flip ATOM 341 CE1 HIS A 32 7.329 -7.343 6.715 1.00 0.00 C flip ATOM 342 NE2 HIS A 32 8.522 -6.849 6.432 1.00 0.00 N flip ATOM 0 H HIS A 32 5.151 -5.773 1.545 1.00 0.00 H new ATOM 0 HA HIS A 32 7.210 -7.653 1.748 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.758 -5.709 2.793 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.118 -5.392 3.325 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.334 -5.926 4.686 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.039 -7.787 7.656 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.323 -6.826 7.063 1.00 0.00 H new ATOM 351 N LYS A 33 4.498 -8.436 3.406 1.00 0.00 N ATOM 352 CA LYS A 33 3.818 -9.502 4.136 1.00 0.00 C ATOM 353 C LYS A 33 3.311 -10.547 3.150 1.00 0.00 C ATOM 354 O LYS A 33 3.604 -11.738 3.283 1.00 0.00 O ATOM 355 CB LYS A 33 2.653 -8.928 4.962 1.00 0.00 C ATOM 356 CG LYS A 33 1.550 -9.933 5.272 1.00 0.00 C ATOM 357 CD LYS A 33 0.404 -9.827 4.275 1.00 0.00 C ATOM 358 CE LYS A 33 -0.720 -8.946 4.792 1.00 0.00 C ATOM 359 NZ LYS A 33 -0.545 -7.560 4.384 1.00 0.00 N ATOM 0 H LYS A 33 3.885 -7.674 3.114 1.00 0.00 H new ATOM 0 HA LYS A 33 4.521 -9.972 4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.046 -8.537 5.900 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.220 -8.086 4.422 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.960 -10.943 5.251 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.173 -9.762 6.281 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.778 -9.423 3.334 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.015 -10.823 4.062 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.675 -9.318 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.757 -9.004 5.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.400 -7.018 4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.272 -7.152 4.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.382 -7.518 3.358 1.00 0.00 H new ATOM 371 N ASN A 34 2.558 -10.088 2.149 1.00 0.00 N ATOM 372 CA ASN A 34 2.019 -10.976 1.122 1.00 0.00 C ATOM 373 C ASN A 34 3.127 -11.811 0.492 1.00 0.00 C ATOM 374 O ASN A 34 2.969 -13.017 0.296 1.00 0.00 O ATOM 375 CB ASN A 34 1.288 -10.172 0.044 1.00 0.00 C ATOM 376 CG ASN A 34 0.184 -10.965 -0.632 1.00 0.00 C ATOM 377 OD1 ASN A 34 -0.581 -11.715 0.148 1.00 0.00 O flip ATOM 378 ND2 ASN A 34 0.019 -10.901 -1.846 1.00 0.00 N flip ATOM 0 H ASN A 34 2.309 -9.106 2.029 1.00 0.00 H new ATOM 0 HA ASN A 34 1.307 -11.649 1.599 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.862 -9.274 0.492 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.006 -9.843 -0.708 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.629 -10.312 -2.413 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.728 -11.437 -2.288 1.00 0.00 H new ATOM 385 N ARG A 35 4.253 -11.167 0.197 1.00 0.00 N ATOM 386 CA ARG A 35 5.400 -11.855 -0.392 1.00 0.00 C ATOM 387 C ARG A 35 5.833 -13.035 0.482 1.00 0.00 C ATOM 388 O ARG A 35 6.354 -14.029 -0.023 1.00 0.00 O ATOM 389 CB ARG A 35 6.577 -10.884 -0.571 1.00 0.00 C ATOM 390 CG ARG A 35 6.350 -9.830 -1.648 1.00 0.00 C ATOM 391 CD ARG A 35 7.240 -10.043 -2.869 1.00 0.00 C ATOM 392 NE ARG A 35 7.350 -11.458 -3.252 1.00 0.00 N ATOM 393 CZ ARG A 35 7.905 -11.887 -4.382 1.00 0.00 C ATOM 394 NH1 ARG A 35 8.369 -11.026 -5.269 1.00 0.00 N ATOM 395 NH2 ARG A 35 7.988 -13.179 -4.626 1.00 0.00 N ATOM 0 H ARG A 35 4.396 -10.170 0.356 1.00 0.00 H new ATOM 0 HA ARG A 35 5.099 -12.233 -1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.770 -10.384 0.378 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.472 -11.455 -0.818 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.305 -9.849 -1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.541 -8.841 -1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.840 -9.474 -3.708 1.00 0.00 H new ATOM 0 HD3 ARG A 35 8.235 -9.649 -2.661 1.00 0.00 H new ATOM 0 HE ARG A 35 6.976 -12.156 -2.609 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.303 -10.024 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 35 8.793 -11.363 -6.133 1.00 0.00 H new ATOM 0 HH21 ARG A 35 7.627 -13.850 -3.948 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.414 -13.508 -5.493 1.00 0.00 H new ATOM 409 N LYS A 36 5.609 -12.920 1.796 1.00 0.00 N ATOM 410 CA LYS A 36 5.970 -13.970 2.739 1.00 0.00 C ATOM 411 C LYS A 36 4.914 -15.070 2.767 1.00 0.00 C ATOM 412 O LYS A 36 5.241 -16.256 2.706 1.00 0.00 O ATOM 413 CB LYS A 36 6.140 -13.375 4.137 1.00 0.00 C ATOM 414 CG LYS A 36 7.192 -12.287 4.220 1.00 0.00 C ATOM 415 CD LYS A 36 7.125 -11.551 5.550 1.00 0.00 C ATOM 416 CE LYS A 36 8.350 -10.675 5.767 1.00 0.00 C ATOM 417 NZ LYS A 36 8.736 -10.606 7.208 1.00 0.00 N ATOM 0 H LYS A 36 5.176 -12.103 2.227 1.00 0.00 H new ATOM 0 HA LYS A 36 6.912 -14.412 2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.184 -12.968 4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.402 -14.173 4.831 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.182 -12.726 4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.051 -11.579 3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.226 -10.935 5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.045 -12.273 6.363 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.185 -11.067 5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.148 -9.670 5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.575 -10.000 7.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.949 -10.208 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.954 -11.562 7.555 1.00 0.00 H new ATOM 431 N LEU A 37 3.647 -14.670 2.856 1.00 0.00 N ATOM 432 CA LEU A 37 2.534 -15.621 2.889 1.00 0.00 C ATOM 433 C LEU A 37 2.647 -16.671 1.778 1.00 0.00 C ATOM 434 O LEU A 37 2.148 -17.790 1.924 1.00 0.00 O ATOM 435 CB LEU A 37 1.200 -14.878 2.764 1.00 0.00 C ATOM 436 CG LEU A 37 0.696 -14.226 4.052 1.00 0.00 C ATOM 437 CD1 LEU A 37 -0.320 -13.143 3.735 1.00 0.00 C ATOM 438 CD2 LEU A 37 0.088 -15.269 4.976 1.00 0.00 C ATOM 0 H LEU A 37 3.364 -13.691 2.907 1.00 0.00 H new ATOM 0 HA LEU A 37 2.577 -16.140 3.846 1.00 0.00 H new ATOM 0 HB2 LEU A 37 1.302 -14.107 2.001 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.444 -15.579 2.410 1.00 0.00 H new ATOM 0 HG LEU A 37 1.544 -13.768 4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.669 -12.689 4.662 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.144 -12.380 3.110 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.166 -13.581 3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.265 -14.786 5.887 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.749 -15.755 4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.842 -16.015 5.229 1.00 0.00 H new ATOM 469 N GLU A 39 5.188 -18.282 0.970 1.00 0.00 N ATOM 470 CA GLU A 39 6.046 -19.374 1.426 1.00 0.00 C ATOM 471 C GLU A 39 5.230 -20.403 2.215 1.00 0.00 C ATOM 472 O GLU A 39 5.611 -21.569 2.311 1.00 0.00 O ATOM 473 CB GLU A 39 7.195 -18.835 2.282 1.00 0.00 C ATOM 474 CG GLU A 39 8.574 -19.109 1.693 1.00 0.00 C ATOM 475 CD GLU A 39 9.703 -18.759 2.643 1.00 0.00 C ATOM 476 OE1 GLU A 39 9.874 -17.559 2.948 1.00 0.00 O ATOM 477 OE2 GLU A 39 10.418 -19.685 3.079 1.00 0.00 O ATOM 0 HA GLU A 39 6.470 -19.865 0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.070 -17.760 2.408 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.138 -19.281 3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.646 -20.163 1.425 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.690 -18.537 0.772 1.00 0.00 H new ATOM 484 N ILE A 40 4.100 -19.956 2.771 1.00 0.00 N ATOM 485 CA ILE A 40 3.222 -20.829 3.550 1.00 0.00 C ATOM 486 C ILE A 40 1.937 -21.183 2.786 1.00 0.00 C ATOM 487 O ILE A 40 1.363 -22.251 3.003 1.00 0.00 O ATOM 488 CB ILE A 40 2.853 -20.185 4.904 1.00 0.00 C ATOM 489 CG1 ILE A 40 4.117 -19.904 5.722 1.00 0.00 C ATOM 490 CG2 ILE A 40 1.907 -21.083 5.690 1.00 0.00 C ATOM 491 CD1 ILE A 40 5.105 -21.052 5.740 1.00 0.00 C ATOM 0 H ILE A 40 3.773 -18.993 2.695 1.00 0.00 H new ATOM 0 HA ILE A 40 3.780 -21.748 3.729 1.00 0.00 H new ATOM 0 HB ILE A 40 2.345 -19.241 4.705 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.610 -19.020 5.318 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.830 -19.669 6.747 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.661 -20.609 6.640 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.994 -21.241 5.116 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.388 -22.043 5.877 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.973 -20.776 6.339 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.631 -21.933 6.172 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.423 -21.274 4.721 1.00 0.00 H new ATOM 503 N ILE A 41 1.499 -20.285 1.892 1.00 0.00 N ATOM 504 CA ILE A 41 0.289 -20.490 1.090 1.00 0.00 C ATOM 505 C ILE A 41 -0.868 -21.053 1.932 1.00 0.00 C ATOM 506 O ILE A 41 -1.128 -22.258 1.964 1.00 0.00 O ATOM 507 CB ILE A 41 0.593 -21.407 -0.118 1.00 0.00 C ATOM 508 CG1 ILE A 41 1.340 -20.624 -1.198 1.00 0.00 C ATOM 509 CG2 ILE A 41 -0.680 -22.016 -0.698 1.00 0.00 C ATOM 510 CD1 ILE A 41 1.999 -21.503 -2.237 1.00 0.00 C ATOM 0 H ILE A 41 1.972 -19.401 1.707 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.031 -19.517 0.717 1.00 0.00 H new ATOM 0 HB ILE A 41 1.221 -22.225 0.236 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.642 -19.950 -1.694 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.100 -20.003 -0.724 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.425 -22.654 -1.545 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.180 -22.611 0.067 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.345 -21.219 -1.031 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.510 -20.879 -2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 41 2.722 -22.159 -1.753 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.241 -22.105 -2.738 1.00 0.00 H new