USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 188 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 17 LYS NZ :NH3+ 180:sc= -0.0703 (180deg=-0.0703) USER MOD Set 1.2: A 21 ASN : amide:sc= 0 K(o=-0.07,f=-1.2) USER MOD Single : A 3 ASN : amide:sc= -0.0211 K(o=-0.021,f=-1.4!) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.0168 (180deg=-0.187) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0022) USER MOD Single : A 20 ASN : amide:sc= -0.242 K(o=-0.24,f=-1.3!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.178 K(o=-0.18,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 1.526 3.246 -4.643 1.00 0.00 N ATOM 30 CA ASN A 3 0.450 4.109 -5.132 1.00 0.00 C ATOM 31 C ASN A 3 -0.661 4.256 -4.092 1.00 0.00 C ATOM 32 O ASN A 3 -1.333 5.269 -4.023 1.00 0.00 O ATOM 33 CB ASN A 3 -0.126 3.538 -6.441 1.00 0.00 C ATOM 34 CG ASN A 3 0.933 3.639 -7.544 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.822 4.468 -7.500 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.849 2.709 -8.486 1.00 0.00 N ATOM 0 HA ASN A 3 0.868 5.098 -5.320 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.422 2.499 -6.299 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.022 4.088 -6.729 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.553 2.664 -9.223 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.081 2.038 -8.473 1.00 0.00 H new ATOM 43 N ALA A 4 -0.821 3.177 -3.290 1.00 0.00 N ATOM 44 CA ALA A 4 -1.812 3.168 -2.215 1.00 0.00 C ATOM 45 C ALA A 4 -1.592 4.361 -1.271 1.00 0.00 C ATOM 46 O ALA A 4 -2.394 5.277 -1.202 1.00 0.00 O ATOM 47 CB ALA A 4 -1.746 1.836 -1.450 1.00 0.00 C ATOM 0 H ALA A 4 -0.279 2.317 -3.374 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.807 3.265 -2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.488 1.838 -0.651 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.952 1.013 -2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.752 1.711 -1.022 1.00 0.00 H new ATOM 53 N LEU A 5 -0.433 4.286 -0.574 1.00 0.00 N ATOM 54 CA LEU A 5 -0.090 5.375 0.337 1.00 0.00 C ATOM 55 C LEU A 5 -0.248 6.732 -0.366 1.00 0.00 C ATOM 56 O LEU A 5 -0.862 7.647 0.152 1.00 0.00 O ATOM 57 CB LEU A 5 1.331 5.198 0.904 1.00 0.00 C ATOM 58 CG LEU A 5 1.543 5.802 2.311 1.00 0.00 C ATOM 59 CD1 LEU A 5 1.311 7.320 2.382 1.00 0.00 C ATOM 60 CD2 LEU A 5 0.723 5.075 3.387 1.00 0.00 C ATOM 0 H LEU A 5 0.240 3.522 -0.626 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.781 5.348 1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.563 4.134 0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.042 5.655 0.216 1.00 0.00 H new ATOM 0 HG LEU A 5 2.601 5.643 2.521 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.479 7.667 3.402 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.002 7.826 1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.286 7.546 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.906 5.536 4.357 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.338 5.146 3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.018 4.026 3.422 1.00 0.00 H new ATOM 72 N LYS A 6 0.291 6.816 -1.592 1.00 0.00 N ATOM 73 CA LYS A 6 0.143 8.105 -2.270 1.00 0.00 C ATOM 74 C LYS A 6 -1.331 8.564 -2.441 1.00 0.00 C ATOM 75 O LYS A 6 -1.626 9.724 -2.230 1.00 0.00 O ATOM 76 CB LYS A 6 0.917 8.084 -3.597 1.00 0.00 C ATOM 77 CG LYS A 6 2.319 8.685 -3.435 1.00 0.00 C ATOM 78 CD LYS A 6 3.224 7.943 -2.434 1.00 0.00 C ATOM 79 CE LYS A 6 4.509 8.730 -2.134 1.00 0.00 C ATOM 80 NZ LYS A 6 5.096 9.361 -3.324 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.788 6.080 -2.094 1.00 0.00 H new ATOM 0 HA LYS A 6 0.580 8.865 -1.622 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.998 7.058 -3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.364 8.644 -4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.809 8.697 -4.408 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.220 9.722 -3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.677 7.773 -1.507 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.483 6.963 -2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.291 9.500 -1.394 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.243 8.058 -1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.066 9.669 -3.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.115 8.676 -4.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.523 10.185 -3.598 1.00 0.00 H new ATOM 94 N LYS A 7 -2.187 7.610 -2.846 1.00 0.00 N ATOM 95 CA LYS A 7 -3.603 7.825 -3.156 1.00 0.00 C ATOM 96 C LYS A 7 -4.323 8.465 -1.962 1.00 0.00 C ATOM 97 O LYS A 7 -4.817 9.570 -2.040 1.00 0.00 O ATOM 98 CB LYS A 7 -4.235 6.473 -3.594 1.00 0.00 C ATOM 99 CG LYS A 7 -5.745 6.519 -3.910 1.00 0.00 C ATOM 100 CD LYS A 7 -6.289 5.315 -4.722 1.00 0.00 C ATOM 101 CE LYS A 7 -6.559 4.014 -3.929 1.00 0.00 C ATOM 102 NZ LYS A 7 -7.136 2.925 -4.750 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.899 6.639 -2.969 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.709 8.525 -3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.707 6.114 -4.477 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.069 5.741 -2.804 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.294 6.580 -2.971 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.956 7.434 -4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.218 5.620 -5.204 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.577 5.089 -5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.625 3.668 -3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.238 4.235 -3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.290 2.086 -4.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.043 3.236 -5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.480 2.687 -5.521 1.00 0.00 H new ATOM 116 N VAL A 8 -4.309 7.680 -0.864 1.00 0.00 N ATOM 117 CA VAL A 8 -4.992 8.053 0.373 1.00 0.00 C ATOM 118 C VAL A 8 -4.524 9.432 0.836 1.00 0.00 C ATOM 119 O VAL A 8 -5.317 10.266 1.232 1.00 0.00 O ATOM 120 CB VAL A 8 -4.802 6.975 1.478 1.00 0.00 C ATOM 121 CG1 VAL A 8 -3.338 6.623 1.779 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.508 7.350 2.790 1.00 0.00 C ATOM 0 H VAL A 8 -3.827 6.782 -0.819 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.062 8.108 0.173 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.268 6.087 1.052 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.300 5.864 2.561 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.863 6.238 0.876 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.810 7.516 2.114 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.345 6.565 3.528 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.104 8.290 3.165 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.577 7.461 2.609 1.00 0.00 H new ATOM 132 N PHE A 9 -3.184 9.587 0.748 1.00 0.00 N ATOM 133 CA PHE A 9 -2.542 10.804 1.228 1.00 0.00 C ATOM 134 C PHE A 9 -3.121 12.018 0.489 1.00 0.00 C ATOM 135 O PHE A 9 -3.701 12.911 1.076 1.00 0.00 O ATOM 136 CB PHE A 9 -1.017 10.678 1.044 1.00 0.00 C ATOM 137 CG PHE A 9 -0.273 11.871 1.579 1.00 0.00 C ATOM 138 CD1 PHE A 9 -0.065 12.023 2.949 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.201 12.852 0.711 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.614 13.132 3.442 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.876 13.959 1.201 1.00 0.00 C ATOM 142 CZ PHE A 9 1.085 14.102 2.568 1.00 0.00 C ATOM 0 H PHE A 9 -2.548 8.893 0.355 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.738 10.948 2.291 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.666 9.778 1.549 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.791 10.557 -0.015 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.434 11.273 3.633 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.041 12.749 -0.352 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.775 13.238 4.505 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.241 14.713 0.519 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.612 14.965 2.948 1.00 0.00 H new ATOM 152 N GLN A 10 -2.957 11.955 -0.843 1.00 0.00 N ATOM 153 CA GLN A 10 -3.496 13.006 -1.690 1.00 0.00 C ATOM 154 C GLN A 10 -5.025 13.070 -1.581 1.00 0.00 C ATOM 155 O GLN A 10 -5.586 14.109 -1.820 1.00 0.00 O ATOM 156 CB GLN A 10 -3.023 12.870 -3.156 1.00 0.00 C ATOM 157 CG GLN A 10 -1.569 13.359 -3.349 1.00 0.00 C ATOM 158 CD GLN A 10 -1.136 13.503 -4.824 1.00 0.00 C ATOM 159 OE1 GLN A 10 -0.799 14.568 -5.314 1.00 0.00 O ATOM 160 NE2 GLN A 10 -1.120 12.348 -5.495 1.00 0.00 N ATOM 0 H GLN A 10 -2.469 11.207 -1.335 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.101 13.955 -1.327 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.098 11.827 -3.465 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.686 13.443 -3.804 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.454 14.323 -2.853 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.895 12.662 -2.851 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.413 11.486 -5.034 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.815 12.328 -6.468 1.00 0.00 H new ATOM 169 N GLY A 11 -5.679 11.955 -1.216 1.00 0.00 N ATOM 170 CA GLY A 11 -7.131 11.951 -1.115 1.00 0.00 C ATOM 171 C GLY A 11 -7.634 12.909 -0.030 1.00 0.00 C ATOM 172 O GLY A 11 -8.208 13.949 -0.297 1.00 0.00 O ATOM 0 H GLY A 11 -5.229 11.067 -0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.562 12.233 -2.076 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.476 10.941 -0.895 1.00 0.00 H new ATOM 176 N ILE A 12 -7.422 12.498 1.230 1.00 0.00 N ATOM 177 CA ILE A 12 -7.953 13.299 2.324 1.00 0.00 C ATOM 178 C ILE A 12 -7.317 14.698 2.306 1.00 0.00 C ATOM 179 O ILE A 12 -7.955 15.692 2.636 1.00 0.00 O ATOM 180 CB ILE A 12 -7.806 12.583 3.690 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.416 12.679 4.357 1.00 0.00 C ATOM 182 CG2 ILE A 12 -8.289 11.128 3.616 1.00 0.00 C ATOM 183 CD1 ILE A 12 -5.316 11.904 3.635 1.00 0.00 C ATOM 0 H ILE A 12 -6.912 11.657 1.501 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.026 13.424 2.178 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.460 13.148 4.354 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.126 13.728 4.416 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.491 12.311 5.380 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.172 10.656 4.591 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.340 11.108 3.327 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.699 10.586 2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.374 12.026 4.170 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.579 10.847 3.599 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.208 12.286 2.620 1.00 0.00 H new ATOM 195 N HIS A 13 -6.028 14.715 1.897 1.00 0.00 N ATOM 196 CA HIS A 13 -5.278 15.967 1.829 1.00 0.00 C ATOM 197 C HIS A 13 -5.945 16.932 0.848 1.00 0.00 C ATOM 198 O HIS A 13 -6.312 18.047 1.186 1.00 0.00 O ATOM 199 CB HIS A 13 -3.841 15.661 1.383 1.00 0.00 C ATOM 200 CG HIS A 13 -3.012 16.918 1.188 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.750 17.466 -0.014 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.350 17.656 2.175 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.952 18.519 0.226 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.689 18.652 1.535 1.00 0.00 N ATOM 0 H HIS A 13 -5.503 13.887 1.616 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.263 16.439 2.811 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.361 15.025 2.127 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.866 15.098 0.450 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.363 17.469 3.239 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.569 19.177 -0.540 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.103 19.367 1.967 1.00 0.00 H new ATOM 212 N GLU A 14 -6.053 16.438 -0.394 1.00 0.00 N ATOM 213 CA GLU A 14 -6.599 17.328 -1.400 1.00 0.00 C ATOM 214 C GLU A 14 -8.056 17.675 -1.067 1.00 0.00 C ATOM 215 O GLU A 14 -8.458 18.823 -1.156 1.00 0.00 O ATOM 216 CB GLU A 14 -6.472 16.727 -2.796 1.00 0.00 C ATOM 217 CG GLU A 14 -6.453 17.839 -3.857 1.00 0.00 C ATOM 218 CD GLU A 14 -7.221 17.466 -5.115 1.00 0.00 C ATOM 219 OE1 GLU A 14 -7.357 16.282 -5.393 1.00 0.00 O ATOM 220 OE2 GLU A 14 -7.682 18.390 -5.776 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.790 15.501 -0.701 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.020 18.252 -1.395 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.559 16.136 -2.863 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.305 16.049 -2.985 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.880 18.748 -3.432 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.420 18.065 -4.121 1.00 0.00 H new ATOM 227 N ALA A 15 -8.806 16.656 -0.613 1.00 0.00 N ATOM 228 CA ALA A 15 -10.184 16.894 -0.201 1.00 0.00 C ATOM 229 C ALA A 15 -10.298 18.061 0.803 1.00 0.00 C ATOM 230 O ALA A 15 -10.887 19.093 0.518 1.00 0.00 O ATOM 231 CB ALA A 15 -10.780 15.614 0.394 1.00 0.00 C ATOM 0 H ALA A 15 -8.487 15.691 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.750 17.179 -1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.810 15.800 0.699 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.761 14.822 -0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.194 15.309 1.261 1.00 0.00 H new ATOM 237 N ILE A 16 -9.703 17.844 1.995 1.00 0.00 N ATOM 238 CA ILE A 16 -9.741 18.892 3.016 1.00 0.00 C ATOM 239 C ILE A 16 -9.198 20.225 2.457 1.00 0.00 C ATOM 240 O ILE A 16 -9.633 21.303 2.830 1.00 0.00 O ATOM 241 CB ILE A 16 -9.022 18.486 4.326 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.489 18.417 4.166 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.643 17.203 4.915 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.721 17.979 5.414 1.00 0.00 C ATOM 0 H ILE A 16 -9.213 16.990 2.260 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.788 19.035 3.282 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.185 19.278 5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.255 17.727 3.355 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.127 19.400 3.863 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.123 16.936 5.835 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.697 17.375 5.131 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.549 16.390 4.196 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.653 17.963 5.197 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.916 18.680 6.226 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.046 16.982 5.710 1.00 0.00 H new ATOM 256 N LYS A 17 -8.204 20.111 1.563 1.00 0.00 N ATOM 257 CA LYS A 17 -7.567 21.318 1.073 1.00 0.00 C ATOM 258 C LYS A 17 -8.469 22.089 0.096 1.00 0.00 C ATOM 259 O LYS A 17 -8.438 23.311 0.076 1.00 0.00 O ATOM 260 CB LYS A 17 -6.208 20.990 0.447 1.00 0.00 C ATOM 261 CG LYS A 17 -5.310 22.213 0.203 1.00 0.00 C ATOM 262 CD LYS A 17 -4.956 22.981 1.494 1.00 0.00 C ATOM 263 CE LYS A 17 -5.843 24.213 1.774 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.598 25.354 0.885 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.845 19.234 1.186 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.399 21.976 1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.681 20.292 1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.372 20.480 -0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.389 21.888 -0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.811 22.891 -0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.030 22.297 2.340 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.917 23.304 1.435 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.889 23.919 1.687 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.686 24.531 2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.234 26.136 1.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.610 25.664 0.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.776 25.071 -0.100 1.00 0.00 H new ATOM 278 N LEU A 18 -9.253 21.347 -0.698 1.00 0.00 N ATOM 279 CA LEU A 18 -10.164 21.965 -1.644 1.00 0.00 C ATOM 280 C LEU A 18 -11.307 22.585 -0.859 1.00 0.00 C ATOM 281 O LEU A 18 -11.581 23.769 -0.982 1.00 0.00 O ATOM 282 CB LEU A 18 -10.724 20.948 -2.657 1.00 0.00 C ATOM 283 CG LEU A 18 -9.757 20.499 -3.768 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.517 19.642 -4.793 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.048 21.672 -4.466 1.00 0.00 C ATOM 0 H LEU A 18 -9.268 20.327 -0.697 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.620 22.719 -2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.053 20.064 -2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.608 21.381 -3.125 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.972 19.910 -3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.833 19.324 -5.580 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.933 18.765 -4.297 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.325 20.229 -5.230 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.381 21.287 -5.238 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.791 22.327 -4.922 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.469 22.235 -3.734 1.00 0.00 H new ATOM 297 N ILE A 19 -11.936 21.739 -0.014 1.00 0.00 N ATOM 298 CA ILE A 19 -13.072 22.270 0.741 1.00 0.00 C ATOM 299 C ILE A 19 -12.634 23.486 1.559 1.00 0.00 C ATOM 300 O ILE A 19 -13.300 24.506 1.570 1.00 0.00 O ATOM 301 CB ILE A 19 -13.771 21.218 1.633 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.055 21.750 2.311 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.829 20.654 2.697 1.00 0.00 C ATOM 304 CD1 ILE A 19 -16.162 22.122 1.320 1.00 0.00 C ATOM 0 H ILE A 19 -11.696 20.761 0.151 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.821 22.574 0.010 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.061 20.418 0.952 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -15.433 20.993 2.998 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.804 22.626 2.909 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.361 19.919 3.301 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.977 20.177 2.213 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.477 21.463 3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -17.032 22.487 1.866 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.802 22.901 0.648 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -16.441 21.243 0.739 1.00 0.00 H new ATOM 316 N ASN A 20 -11.463 23.367 2.208 1.00 0.00 N ATOM 317 CA ASN A 20 -10.977 24.483 3.010 1.00 0.00 C ATOM 318 C ASN A 20 -10.686 25.681 2.113 1.00 0.00 C ATOM 319 O ASN A 20 -10.983 26.814 2.450 1.00 0.00 O ATOM 320 CB ASN A 20 -9.708 24.133 3.806 1.00 0.00 C ATOM 321 CG ASN A 20 -10.060 23.344 5.074 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.075 23.586 5.712 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.147 22.431 5.409 1.00 0.00 N ATOM 0 H ASN A 20 -10.863 22.542 2.192 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.763 24.722 3.726 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.033 23.546 3.183 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.179 25.047 4.076 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.270 21.873 6.254 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.326 22.291 4.820 1.00 0.00 H new ATOM 330 N ASN A 21 -10.068 25.399 0.962 1.00 0.00 N ATOM 331 CA ASN A 21 -9.682 26.530 0.125 1.00 0.00 C ATOM 332 C ASN A 21 -10.897 27.163 -0.584 1.00 0.00 C ATOM 333 O ASN A 21 -10.877 28.317 -0.975 1.00 0.00 O ATOM 334 CB ASN A 21 -8.630 26.057 -0.878 1.00 0.00 C ATOM 335 CG ASN A 21 -7.919 27.248 -1.484 1.00 0.00 C ATOM 336 OD1 ASN A 21 -6.967 27.745 -0.897 1.00 0.00 O ATOM 337 ND2 ASN A 21 -8.433 27.650 -2.644 1.00 0.00 N ATOM 0 H ASN A 21 -9.839 24.470 0.610 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.259 27.313 0.755 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.909 25.407 -0.382 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.103 25.468 -1.663 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.027 28.449 -3.132 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.232 27.159 -3.045 1.00 0.00 H new ATOM 344 N HIS A 22 -11.951 26.356 -0.720 1.00 0.00 N ATOM 345 CA HIS A 22 -13.169 26.773 -1.397 1.00 0.00 C ATOM 346 C HIS A 22 -13.973 27.660 -0.434 1.00 0.00 C ATOM 347 O HIS A 22 -14.403 28.753 -0.758 1.00 0.00 O ATOM 348 CB HIS A 22 -13.924 25.498 -1.826 1.00 0.00 C ATOM 349 CG HIS A 22 -15.262 25.824 -2.474 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.454 25.552 -1.912 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.484 26.423 -3.722 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.380 25.974 -2.787 1.00 0.00 C ATOM 353 NE2 HIS A 22 -16.827 26.504 -3.889 1.00 0.00 N ATOM 0 H HIS A 22 -11.979 25.401 -0.364 1.00 0.00 H new ATOM 0 HA HIS A 22 -12.976 27.363 -2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.310 24.930 -2.525 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.087 24.862 -0.956 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -14.729 26.757 -4.418 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.445 25.896 -2.624 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.320 26.891 -4.694 1.00 0.00 H new ATOM 361 N VAL A 23 -14.125 27.120 0.786 1.00 0.00 N ATOM 362 CA VAL A 23 -14.964 27.813 1.759 1.00 0.00 C ATOM 363 C VAL A 23 -14.242 28.995 2.426 1.00 0.00 C ATOM 364 O VAL A 23 -14.820 29.665 3.261 1.00 0.00 O ATOM 365 CB VAL A 23 -15.435 26.849 2.870 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.181 25.632 2.304 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.294 26.435 3.818 1.00 0.00 C ATOM 0 H VAL A 23 -13.699 26.250 1.106 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.817 28.194 1.198 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.150 27.408 3.474 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.493 24.983 3.123 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.059 25.968 1.753 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.521 25.080 1.634 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.681 25.758 4.579 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.512 25.932 3.249 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.880 27.322 4.298 1.00 0.00 H new ATOM 377 N GLN A 24 -12.951 29.192 2.112 1.00 0.00 N ATOM 378 CA GLN A 24 -12.178 30.214 2.814 1.00 0.00 C ATOM 379 C GLN A 24 -12.589 31.646 2.354 1.00 0.00 C ATOM 380 CB GLN A 24 -10.689 29.821 2.644 1.00 0.00 C ATOM 381 CG GLN A 24 -9.629 30.887 2.968 1.00 0.00 C ATOM 382 CD GLN A 24 -9.062 31.506 1.680 1.00 0.00 C ATOM 383 OE1 GLN A 24 -8.781 30.802 0.719 1.00 0.00 O ATOM 384 NE2 GLN A 24 -8.919 32.840 1.736 1.00 0.00 N ATOM 0 H GLN A 24 -12.439 28.673 1.399 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.382 30.256 3.884 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.497 28.953 3.275 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.541 29.503 1.612 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.070 31.668 3.588 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.822 30.439 3.547 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.181 33.346 2.582 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.549 33.347 0.932 1.00 0.00 H new