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+ 155:sc= 0.0328 (180deg=0) USER MOD Set 1.2: A 21 ASN : amide:sc= -1.03! C(o=-0.99!,f=-14!) USER MOD Single : A 3 ASN : amide:sc=-0.00271 X(o=-0.0027,f=-0.36) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.865 K(o=-0.87,f=-3.2!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0871 X(o=-0.087,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.0589 K(o=-0.059,f=-1.1) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 24 GLN : amide:sc= -0.0395 X(o=-0.04,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 29 N ASN A 3 2.246 4.187 -4.779 1.00 0.00 N ATOM 30 CA ASN A 3 0.998 4.785 -5.261 1.00 0.00 C ATOM 31 C ASN A 3 -0.115 4.837 -4.197 1.00 0.00 C ATOM 32 O ASN A 3 -0.932 5.736 -4.185 1.00 0.00 O ATOM 33 CB ASN A 3 0.485 4.005 -6.494 1.00 0.00 C ATOM 34 CG ASN A 3 1.458 4.186 -7.664 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.857 5.301 -7.940 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.877 3.070 -8.272 1.00 0.00 N ATOM 0 HA ASN A 3 1.236 5.816 -5.522 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.386 2.947 -6.251 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.506 4.361 -6.775 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.573 3.125 -9.016 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.501 2.164 -7.991 1.00 0.00 H new ATOM 43 N ALA A 4 -0.119 3.804 -3.336 1.00 0.00 N ATOM 44 CA ALA A 4 -1.082 3.675 -2.251 1.00 0.00 C ATOM 45 C ALA A 4 -0.927 4.838 -1.269 1.00 0.00 C ATOM 46 O ALA A 4 -1.837 5.628 -1.068 1.00 0.00 O ATOM 47 CB ALA A 4 -0.876 2.335 -1.525 1.00 0.00 C ATOM 0 H ALA A 4 0.552 3.037 -3.381 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.090 3.700 -2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.600 2.245 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.016 1.515 -2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.134 2.294 -1.116 1.00 0.00 H new ATOM 53 N LEU A 5 0.294 4.893 -0.691 1.00 0.00 N ATOM 54 CA LEU A 5 0.580 5.933 0.284 1.00 0.00 C ATOM 55 C LEU A 5 0.324 7.281 -0.371 1.00 0.00 C ATOM 56 O LEU A 5 -0.418 8.095 0.140 1.00 0.00 O ATOM 57 CB LEU A 5 2.006 5.822 0.844 1.00 0.00 C ATOM 58 CG LEU A 5 2.212 6.575 2.179 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.441 6.025 2.908 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.333 8.102 2.030 1.00 0.00 C ATOM 0 H LEU A 5 1.062 4.249 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.078 5.817 1.145 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.248 4.769 0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.708 6.211 0.106 1.00 0.00 H new ATOM 0 HG LEU A 5 1.309 6.399 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.578 6.562 3.847 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.297 4.964 3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.324 6.157 2.283 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.475 8.553 3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.186 8.339 1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.423 8.497 1.578 1.00 0.00 H new ATOM 72 N LYS A 6 0.910 7.478 -1.553 1.00 0.00 N ATOM 73 CA LYS A 6 0.658 8.745 -2.236 1.00 0.00 C ATOM 74 C LYS A 6 -0.859 9.059 -2.407 1.00 0.00 C ATOM 75 O LYS A 6 -1.303 10.153 -2.138 1.00 0.00 O ATOM 76 CB LYS A 6 1.425 8.724 -3.564 1.00 0.00 C ATOM 77 CG LYS A 6 2.948 8.650 -3.367 1.00 0.00 C ATOM 78 CD LYS A 6 3.536 9.810 -2.540 1.00 0.00 C ATOM 79 CE LYS A 6 3.210 11.214 -3.080 1.00 0.00 C ATOM 80 NZ LYS A 6 3.723 11.484 -4.424 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.525 6.821 -2.033 1.00 0.00 H new ATOM 0 HA LYS A 6 1.022 9.568 -1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.097 7.869 -4.155 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.179 9.619 -4.135 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.194 7.708 -2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.429 8.636 -4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.166 9.734 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.619 9.695 -2.496 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.128 11.345 -3.085 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.617 11.957 -2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.459 12.449 -4.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.759 11.394 -4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.316 10.801 -5.095 1.00 0.00 H new ATOM 94 N LYS A 7 -1.600 8.026 -2.844 1.00 0.00 N ATOM 95 CA LYS A 7 -3.035 8.118 -3.126 1.00 0.00 C ATOM 96 C LYS A 7 -3.817 8.585 -1.897 1.00 0.00 C ATOM 97 O LYS A 7 -4.612 9.493 -1.982 1.00 0.00 O ATOM 98 CB LYS A 7 -3.598 6.762 -3.636 1.00 0.00 C ATOM 99 CG LYS A 7 -5.129 6.738 -3.851 1.00 0.00 C ATOM 100 CD LYS A 7 -5.687 5.471 -4.540 1.00 0.00 C ATOM 101 CE LYS A 7 -5.994 4.277 -3.609 1.00 0.00 C ATOM 102 NZ LYS A 7 -6.808 3.218 -4.248 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.212 7.098 -3.011 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.160 8.861 -3.914 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.109 6.512 -4.577 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.333 5.982 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.616 6.847 -2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.408 7.607 -4.447 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.602 5.741 -5.067 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.970 5.145 -5.293 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.054 3.844 -3.267 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.518 4.642 -2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.975 2.450 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.720 3.616 -4.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.302 2.843 -5.075 1.00 0.00 H new ATOM 116 N VAL A 8 -3.600 7.897 -0.767 1.00 0.00 N ATOM 117 CA VAL A 8 -4.351 8.297 0.419 1.00 0.00 C ATOM 118 C VAL A 8 -3.957 9.727 0.822 1.00 0.00 C ATOM 119 O VAL A 8 -4.795 10.545 1.152 1.00 0.00 O ATOM 120 CB VAL A 8 -4.146 7.263 1.546 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.671 7.006 1.877 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.914 7.627 2.823 1.00 0.00 C ATOM 0 H VAL A 8 -2.956 7.114 -0.654 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.420 8.313 0.206 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.558 6.336 1.147 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.601 6.269 2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.160 6.629 0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.203 7.936 2.198 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.736 6.867 3.584 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.572 8.595 3.190 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.981 7.678 2.604 1.00 0.00 H new ATOM 132 N PHE A 9 -2.637 9.975 0.755 1.00 0.00 N ATOM 133 CA PHE A 9 -2.103 11.253 1.216 1.00 0.00 C ATOM 134 C PHE A 9 -2.780 12.430 0.473 1.00 0.00 C ATOM 135 O PHE A 9 -3.431 13.293 1.029 1.00 0.00 O ATOM 136 CB PHE A 9 -0.576 11.220 1.014 1.00 0.00 C ATOM 137 CG PHE A 9 0.100 12.466 1.505 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.397 12.623 2.858 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.430 13.483 0.613 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.011 13.783 3.312 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.044 14.641 1.065 1.00 0.00 C ATOM 142 CZ PHE A 9 1.333 14.794 2.416 1.00 0.00 C ATOM 0 H PHE A 9 -1.942 9.321 0.395 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.317 11.409 2.273 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.163 10.357 1.537 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.357 11.086 -0.045 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.148 11.838 3.557 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.206 13.369 -0.437 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.238 13.899 4.362 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.298 15.425 0.367 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.807 15.698 2.768 1.00 0.00 H new ATOM 152 N GLN A 10 -2.593 12.350 -0.845 1.00 0.00 N ATOM 153 CA GLN A 10 -3.119 13.343 -1.749 1.00 0.00 C ATOM 154 C GLN A 10 -4.649 13.362 -1.699 1.00 0.00 C ATOM 155 O GLN A 10 -5.246 14.377 -1.975 1.00 0.00 O ATOM 156 CB GLN A 10 -2.602 13.037 -3.163 1.00 0.00 C ATOM 157 CG GLN A 10 -1.060 13.024 -3.223 1.00 0.00 C ATOM 158 CD GLN A 10 -0.559 12.541 -4.591 1.00 0.00 C ATOM 159 OE1 GLN A 10 0.077 11.487 -4.757 1.00 0.00 O ATOM 160 NE2 GLN A 10 -0.882 13.446 -5.527 1.00 0.00 N ATOM 0 H GLN A 10 -2.076 11.598 -1.301 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.781 14.336 -1.453 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.986 12.070 -3.488 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.986 13.783 -3.859 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.678 14.026 -3.026 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.669 12.374 -2.440 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.411 14.279 -5.270 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.599 13.301 -6.496 1.00 0.00 H new ATOM 169 N GLY A 11 -5.237 12.200 -1.343 1.00 0.00 N ATOM 170 CA GLY A 11 -6.689 12.122 -1.183 1.00 0.00 C ATOM 171 C GLY A 11 -7.225 13.059 -0.085 1.00 0.00 C ATOM 172 O GLY A 11 -7.788 14.109 -0.350 1.00 0.00 O ATOM 0 H GLY A 11 -4.737 11.329 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.167 12.371 -2.130 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.968 11.096 -0.945 1.00 0.00 H new ATOM 176 N ILE A 12 -7.041 12.607 1.171 1.00 0.00 N ATOM 177 CA ILE A 12 -7.625 13.387 2.262 1.00 0.00 C ATOM 178 C ILE A 12 -7.077 14.823 2.252 1.00 0.00 C ATOM 179 O ILE A 12 -7.765 15.777 2.585 1.00 0.00 O ATOM 180 CB ILE A 12 -7.460 12.706 3.645 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.079 12.877 4.316 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.892 11.237 3.603 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.936 12.163 3.597 1.00 0.00 C ATOM 0 H ILE A 12 -6.529 11.766 1.438 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.700 13.435 2.088 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.139 13.256 4.297 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.847 13.940 4.376 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.137 12.505 5.339 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.763 10.791 4.589 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.940 11.174 3.311 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.281 10.699 2.879 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.004 12.335 4.135 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.141 11.093 3.560 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.846 12.550 2.582 1.00 0.00 H new ATOM 195 N HIS A 13 -5.797 14.932 1.849 1.00 0.00 N ATOM 196 CA HIS A 13 -5.154 16.237 1.812 1.00 0.00 C ATOM 197 C HIS A 13 -5.847 17.153 0.798 1.00 0.00 C ATOM 198 O HIS A 13 -6.256 18.258 1.127 1.00 0.00 O ATOM 199 CB HIS A 13 -3.691 15.996 1.450 1.00 0.00 C ATOM 200 CG HIS A 13 -2.822 17.236 1.435 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.577 17.168 0.951 1.00 0.00 N ATOM 202 CD2 HIS A 13 -3.064 18.534 1.887 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.046 18.383 1.101 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.921 19.237 1.665 1.00 0.00 N ATOM 0 H HIS A 13 -5.211 14.151 1.555 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.225 16.741 2.776 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.269 15.284 2.160 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.648 15.529 0.466 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.978 18.906 2.326 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.041 18.648 0.807 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.758 20.220 1.883 1.00 0.00 H new ATOM 212 N GLU A 14 -5.916 16.636 -0.456 1.00 0.00 N ATOM 213 CA GLU A 14 -6.515 17.507 -1.466 1.00 0.00 C ATOM 214 C GLU A 14 -7.965 17.811 -1.075 1.00 0.00 C ATOM 215 O GLU A 14 -8.348 18.959 -1.015 1.00 0.00 O ATOM 216 CB GLU A 14 -6.358 16.962 -2.893 1.00 0.00 C ATOM 217 CG GLU A 14 -6.473 18.058 -3.976 1.00 0.00 C ATOM 218 CD GLU A 14 -7.900 18.583 -4.223 1.00 0.00 C ATOM 219 OE1 GLU A 14 -8.870 17.909 -3.849 1.00 0.00 O ATOM 220 OE2 GLU A 14 -8.018 19.673 -4.788 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.597 15.716 -0.761 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.970 18.451 -1.487 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.389 16.470 -2.983 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.119 16.202 -3.071 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.838 18.897 -3.691 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.080 17.664 -4.913 1.00 0.00 H new ATOM 227 N ALA A 15 -8.705 16.752 -0.688 1.00 0.00 N ATOM 228 CA ALA A 15 -10.084 16.913 -0.231 1.00 0.00 C ATOM 229 C ALA A 15 -10.238 18.039 0.808 1.00 0.00 C ATOM 230 O ALA A 15 -10.920 19.028 0.587 1.00 0.00 O ATOM 231 CB ALA A 15 -10.606 15.597 0.359 1.00 0.00 C ATOM 0 H ALA A 15 -8.368 15.789 -0.686 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.673 17.190 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.634 15.732 0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.572 14.818 -0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.983 15.305 1.204 1.00 0.00 H new ATOM 237 N ILE A 16 -9.568 17.855 1.961 1.00 0.00 N ATOM 238 CA ILE A 16 -9.677 18.860 3.012 1.00 0.00 C ATOM 239 C ILE A 16 -9.172 20.215 2.513 1.00 0.00 C ATOM 240 O ILE A 16 -9.583 21.242 3.014 1.00 0.00 O ATOM 241 CB ILE A 16 -8.948 18.482 4.321 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.411 18.511 4.165 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.503 17.165 4.893 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.628 18.123 5.415 1.00 0.00 C ATOM 0 H ILE A 16 -8.973 17.055 2.176 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.738 18.918 3.254 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.158 19.248 5.067 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.130 17.837 3.355 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.110 19.514 3.863 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.976 16.918 5.814 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.566 17.279 5.103 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.360 16.364 4.167 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.560 18.174 5.205 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.872 18.810 6.225 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.892 17.107 5.709 1.00 0.00 H new ATOM 256 N LYS A 17 -8.231 20.189 1.554 1.00 0.00 N ATOM 257 CA LYS A 17 -7.677 21.459 1.112 1.00 0.00 C ATOM 258 C LYS A 17 -8.648 22.185 0.160 1.00 0.00 C ATOM 259 O LYS A 17 -8.735 23.403 0.159 1.00 0.00 O ATOM 260 CB LYS A 17 -6.291 21.210 0.496 1.00 0.00 C ATOM 261 CG LYS A 17 -5.489 22.467 0.115 1.00 0.00 C ATOM 262 CD LYS A 17 -5.099 23.382 1.295 1.00 0.00 C ATOM 263 CE LYS A 17 -6.249 24.320 1.713 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.930 25.697 2.069 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.862 19.354 1.100 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.547 22.130 1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.701 20.626 1.202 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.416 20.598 -0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.579 22.156 -0.398 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.074 23.049 -0.597 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.806 22.768 2.147 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.229 23.978 1.018 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.968 24.348 0.894 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.754 23.866 2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.765 26.298 1.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.652 25.741 3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.145 26.036 1.476 1.00 0.00 H new ATOM 278 N LEU A 18 -9.353 21.375 -0.636 1.00 0.00 N ATOM 279 CA LEU A 18 -10.280 21.904 -1.614 1.00 0.00 C ATOM 280 C LEU A 18 -11.466 22.512 -0.872 1.00 0.00 C ATOM 281 O LEU A 18 -11.837 23.658 -1.066 1.00 0.00 O ATOM 282 CB LEU A 18 -10.733 20.766 -2.547 1.00 0.00 C ATOM 283 CG LEU A 18 -11.705 21.235 -3.645 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.999 22.153 -4.649 1.00 0.00 C ATOM 285 CD2 LEU A 18 -12.335 20.044 -4.366 1.00 0.00 C ATOM 0 H LEU A 18 -9.293 20.357 -0.615 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.808 22.676 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.857 20.317 -3.014 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.213 19.987 -1.954 1.00 0.00 H new ATOM 0 HG LEU A 18 -12.500 21.802 -3.161 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.708 22.470 -5.414 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.610 23.029 -4.130 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.176 21.614 -5.118 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.017 20.404 -5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.552 19.442 -4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -12.886 19.435 -3.649 1.00 0.00 H new ATOM 297 N ILE A 19 -12.035 21.668 0.014 1.00 0.00 N ATOM 298 CA ILE A 19 -13.162 22.171 0.783 1.00 0.00 C ATOM 299 C ILE A 19 -12.714 23.394 1.586 1.00 0.00 C ATOM 300 O ILE A 19 -13.375 24.412 1.574 1.00 0.00 O ATOM 301 CB ILE A 19 -13.822 21.087 1.665 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.123 21.578 2.332 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.867 20.558 2.737 1.00 0.00 C ATOM 304 CD1 ILE A 19 -16.232 21.942 1.337 1.00 0.00 C ATOM 0 H ILE A 19 -11.751 20.706 0.199 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.946 22.475 0.089 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.073 20.273 0.985 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -15.491 20.802 3.003 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.898 22.450 2.946 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.373 19.799 3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.991 20.120 2.259 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.556 21.378 3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -17.114 22.278 1.882 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.885 22.740 0.681 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -16.487 21.067 0.740 1.00 0.00 H new ATOM 316 N ASN A 20 -11.544 23.283 2.244 1.00 0.00 N ATOM 317 CA ASN A 20 -11.122 24.392 3.099 1.00 0.00 C ATOM 318 C ASN A 20 -10.832 25.661 2.288 1.00 0.00 C ATOM 319 O ASN A 20 -11.068 26.754 2.770 1.00 0.00 O ATOM 320 CB ASN A 20 -9.880 24.063 3.944 1.00 0.00 C ATOM 321 CG ASN A 20 -10.217 23.275 5.227 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.262 23.457 5.847 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.235 22.465 5.643 1.00 0.00 N ATOM 0 H ASN A 20 -10.911 22.484 2.203 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.964 24.564 3.769 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.180 23.484 3.342 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.376 24.990 4.215 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.331 21.956 6.522 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.391 22.357 5.081 1.00 0.00 H new ATOM 330 N ASN A 21 -10.282 25.488 1.069 1.00 0.00 N ATOM 331 CA ASN A 21 -9.999 26.690 0.271 1.00 0.00 C ATOM 332 C ASN A 21 -11.251 27.166 -0.487 1.00 0.00 C ATOM 333 O ASN A 21 -11.288 28.298 -0.931 1.00 0.00 O ATOM 334 CB ASN A 21 -8.884 26.473 -0.768 1.00 0.00 C ATOM 335 CG ASN A 21 -7.461 26.761 -0.267 1.00 0.00 C ATOM 336 OD1 ASN A 21 -7.195 27.353 0.781 1.00 0.00 O ATOM 337 ND2 ASN A 21 -6.534 26.313 -1.109 1.00 0.00 N ATOM 0 H ASN A 21 -10.040 24.594 0.641 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.674 27.440 0.992 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.928 25.441 -1.115 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.084 27.108 -1.631 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.545 26.453 -0.901 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.812 25.829 -1.963 1.00 0.00 H new ATOM 344 N HIS A 22 -12.238 26.272 -0.648 1.00 0.00 N ATOM 345 CA HIS A 22 -13.457 26.630 -1.378 1.00 0.00 C ATOM 346 C HIS A 22 -14.383 27.414 -0.451 1.00 0.00 C ATOM 347 O HIS A 22 -15.060 28.341 -0.859 1.00 0.00 O ATOM 348 CB HIS A 22 -14.167 25.362 -1.896 1.00 0.00 C ATOM 349 CG HIS A 22 -15.543 25.674 -2.489 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.700 25.304 -1.903 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.869 26.347 -3.674 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.686 25.732 -2.694 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.225 26.373 -3.788 1.00 0.00 N ATOM 0 H HIS A 22 -12.216 25.317 -0.290 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.195 27.247 -2.237 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.546 24.883 -2.654 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.278 24.650 -1.078 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.166 26.772 -4.375 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.734 25.582 -2.482 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.775 26.788 -4.540 1.00 0.00 H new ATOM 361 N VAL A 23 -14.399 26.967 0.819 1.00 0.00 N ATOM 362 CA VAL A 23 -15.251 27.635 1.798 1.00 0.00 C ATOM 363 C VAL A 23 -14.534 28.838 2.448 1.00 0.00 C ATOM 364 O VAL A 23 -15.102 29.483 3.312 1.00 0.00 O ATOM 365 CB VAL A 23 -15.697 26.643 2.899 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.394 25.398 2.326 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.552 26.259 3.853 1.00 0.00 C ATOM 0 H VAL A 23 -13.854 26.180 1.173 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.128 28.004 1.265 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.438 27.178 3.493 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.686 24.736 3.142 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.281 25.701 1.770 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.710 24.872 1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.923 25.562 4.604 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.749 25.789 3.286 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.173 27.155 4.345 1.00 0.00 H new ATOM 377 N GLN A 24 -13.264 29.045 2.073 1.00 0.00 N ATOM 378 CA GLN A 24 -12.524 30.186 2.597 1.00 0.00 C ATOM 379 C GLN A 24 -12.736 31.432 1.694 1.00 0.00 C ATOM 380 CB GLN A 24 -11.047 29.765 2.681 1.00 0.00 C ATOM 381 CG GLN A 24 -10.070 30.870 3.086 1.00 0.00 C ATOM 382 CD GLN A 24 -10.415 31.408 4.476 1.00 0.00 C ATOM 383 OE1 GLN A 24 -10.410 30.676 5.461 1.00 0.00 O ATOM 384 NE2 GLN A 24 -10.633 32.718 4.504 1.00 0.00 N ATOM 0 H GLN A 24 -12.745 28.451 1.426 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.877 30.471 3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.960 28.947 3.396 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.743 29.373 1.710 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.051 30.482 3.082 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.105 31.680 2.357 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.620 33.256 3.637 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.813 33.186 5.392 1.00 0.00 H new