USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 300 hydrogens (4 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 NoAdj-H: A 1 SIN HO2 : A 1 SIN O2 : A 1 SIN C1 :(short bond) USER MOD Set 1.1: A 24 LYS NZ :NH3+ -170:sc= 0.278 (180deg=-0.0914) USER MOD Set 1.2: A 30 HIS : no HE2:sc= -13.3! C(o=-13!,f=-17!) USER MOD Set 2.1: A 6 MET CE :methyl -108:sc= -0.903 (180deg=-4.88!) USER MOD Set 2.2: A 7 HIS : no HD1:sc= -0.232 K(o=-1.1,f=-1.7) USER MOD Set 2.3: A 15 SER OG : rot -170:sc=-0.00883 USER MOD Single : A 4 GLN : amide:sc= -0.411 K(o=-0.41,f=-4.9!) USER MOD Single : A 8 ASN : amide:sc= 0.883 K(o=0.88,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.335 K(o=-0.34,f=-3.9!) USER MOD Single : A 14 ASN : amide:sc= -0.231 X(o=-0.23,f=0) USER MOD Single : A 16 MET CE :methyl -160:sc=-0.00539 (180deg=-0.326) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= -0.185 (180deg=-0.251) USER MOD Single : A 27 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.1) USER MOD Single : A 31 ASN : amide:sc= -1.34 X(o=-1.3,f=-1) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 -5.746 20.824 3.714 1.00 0.00 C HETATM 2 O1 SIN A 1 -4.832 20.306 3.090 1.00 0.00 O HETATM 3 O2 SIN A 1 -5.647 21.882 4.313 1.00 0.00 O HETATM 4 C2 SIN A 1 -7.097 20.096 3.749 1.00 0.00 C HETATM 5 C3 SIN A 1 -7.228 19.281 5.048 1.00 0.00 C HETATM 6 C4 SIN A 1 -6.373 18.010 4.957 1.00 0.00 C HETATM 7 O3 SIN A 1 -6.866 16.960 4.573 1.00 0.00 O HETATM 0 H32 SIN A 1 -6.910 19.883 5.899 1.00 0.00 H new HETATM 0 H31 SIN A 1 -8.272 19.016 5.217 1.00 0.00 H new HETATM 0 H22 SIN A 1 -7.910 20.819 3.681 1.00 0.00 H new HETATM 0 H21 SIN A 1 -7.185 19.436 2.886 1.00 0.00 H new ATOM 12 N GLU A 2 -5.097 18.105 5.309 1.00 0.00 N ATOM 13 CA GLU A 2 -4.173 16.912 5.250 1.00 0.00 C ATOM 14 C GLU A 2 -4.657 15.787 6.193 1.00 0.00 C ATOM 15 O GLU A 2 -4.550 14.622 5.852 1.00 0.00 O ATOM 16 CB GLU A 2 -2.724 17.324 5.604 1.00 0.00 C ATOM 17 CG GLU A 2 -2.630 17.947 7.018 1.00 0.00 C ATOM 18 CD GLU A 2 -1.998 16.949 8.003 1.00 0.00 C ATOM 19 OE1 GLU A 2 -0.815 16.678 7.872 1.00 0.00 O ATOM 20 OE2 GLU A 2 -2.706 16.479 8.880 1.00 0.00 O ATOM 0 HA GLU A 2 -4.186 16.530 4.229 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.074 16.451 5.548 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.360 18.040 4.867 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.034 18.859 6.982 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.624 18.230 7.365 1.00 0.00 H new ATOM 27 N ILE A 3 -5.202 16.129 7.357 1.00 0.00 N ATOM 28 CA ILE A 3 -5.710 15.083 8.315 1.00 0.00 C ATOM 29 C ILE A 3 -6.929 14.359 7.692 1.00 0.00 C ATOM 30 O ILE A 3 -7.052 13.153 7.813 1.00 0.00 O ATOM 31 CB ILE A 3 -6.064 15.734 9.682 1.00 0.00 C ATOM 32 CG1 ILE A 3 -6.440 14.642 10.701 1.00 0.00 C ATOM 33 CG2 ILE A 3 -7.232 16.725 9.547 1.00 0.00 C ATOM 34 CD1 ILE A 3 -5.854 14.988 12.072 1.00 0.00 C ATOM 0 H ILE A 3 -5.313 17.091 7.678 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.932 14.342 8.498 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.186 16.280 10.027 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -7.524 14.554 10.770 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -6.063 13.675 10.368 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.453 17.162 10.521 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.959 17.516 8.848 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.113 16.201 9.176 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.123 14.212 12.789 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.768 15.053 11.998 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.253 15.946 12.407 1.00 0.00 H new ATOM 46 N GLN A 4 -7.799 15.080 6.995 1.00 0.00 N ATOM 47 CA GLN A 4 -8.985 14.435 6.327 1.00 0.00 C ATOM 48 C GLN A 4 -8.492 13.559 5.160 1.00 0.00 C ATOM 49 O GLN A 4 -8.976 12.459 4.972 1.00 0.00 O ATOM 50 CB GLN A 4 -9.941 15.511 5.778 1.00 0.00 C ATOM 51 CG GLN A 4 -10.539 16.333 6.932 1.00 0.00 C ATOM 52 CD GLN A 4 -10.013 17.772 6.867 1.00 0.00 C ATOM 53 OE1 GLN A 4 -8.985 18.079 7.432 1.00 0.00 O ATOM 54 NE2 GLN A 4 -10.675 18.676 6.194 1.00 0.00 N ATOM 0 H GLN A 4 -7.733 16.089 6.863 1.00 0.00 H new ATOM 0 HA GLN A 4 -9.516 13.826 7.059 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.405 16.169 5.094 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -10.740 15.039 5.206 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.627 16.330 6.868 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -10.275 15.882 7.888 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -11.540 18.424 5.716 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.326 19.633 6.146 1.00 0.00 H new ATOM 63 N LEU A 5 -7.525 14.046 4.389 1.00 0.00 N ATOM 64 CA LEU A 5 -6.971 13.261 3.228 1.00 0.00 C ATOM 65 C LEU A 5 -6.328 11.951 3.727 1.00 0.00 C ATOM 66 O LEU A 5 -6.642 10.886 3.225 1.00 0.00 O ATOM 67 CB LEU A 5 -5.910 14.104 2.494 1.00 0.00 C ATOM 68 CG LEU A 5 -6.591 15.214 1.678 1.00 0.00 C ATOM 69 CD1 LEU A 5 -5.646 16.413 1.553 1.00 0.00 C ATOM 70 CD2 LEU A 5 -6.932 14.690 0.278 1.00 0.00 C ATOM 0 H LEU A 5 -7.097 14.962 4.522 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.786 13.020 2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.220 14.543 3.215 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.320 13.467 1.835 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.506 15.521 2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.130 17.199 0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.404 16.791 2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.730 16.104 1.049 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.415 15.479 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.017 14.380 -0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.607 13.838 0.363 1.00 0.00 H new ATOM 82 N MET A 6 -5.445 12.026 4.718 1.00 0.00 N ATOM 83 CA MET A 6 -4.784 10.781 5.263 1.00 0.00 C ATOM 84 C MET A 6 -5.816 9.864 5.964 1.00 0.00 C ATOM 85 O MET A 6 -5.631 8.662 5.997 1.00 0.00 O ATOM 86 CB MET A 6 -3.642 11.153 6.237 1.00 0.00 C ATOM 87 CG MET A 6 -4.183 11.858 7.489 1.00 0.00 C ATOM 88 SD MET A 6 -2.801 12.322 8.563 1.00 0.00 S ATOM 89 CE MET A 6 -3.732 12.447 10.109 1.00 0.00 C ATOM 0 H MET A 6 -5.158 12.895 5.168 1.00 0.00 H new ATOM 0 HA MET A 6 -4.359 10.232 4.423 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.103 10.252 6.529 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.927 11.803 5.732 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.750 12.744 7.204 1.00 0.00 H new ATOM 0 HG3 MET A 6 -4.868 11.199 8.023 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.829 13.495 10.392 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.723 12.015 9.973 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.206 11.906 10.895 1.00 0.00 H new ATOM 99 N HIS A 7 -6.903 10.412 6.499 1.00 0.00 N ATOM 100 CA HIS A 7 -7.951 9.559 7.163 1.00 0.00 C ATOM 101 C HIS A 7 -8.826 8.885 6.082 1.00 0.00 C ATOM 102 O HIS A 7 -9.207 7.738 6.230 1.00 0.00 O ATOM 103 CB HIS A 7 -8.831 10.421 8.085 1.00 0.00 C ATOM 104 CG HIS A 7 -8.244 10.442 9.474 1.00 0.00 C ATOM 105 ND1 HIS A 7 -8.054 9.286 10.217 1.00 0.00 N ATOM 106 CD2 HIS A 7 -7.797 11.470 10.263 1.00 0.00 C ATOM 107 CE1 HIS A 7 -7.514 9.645 11.396 1.00 0.00 C ATOM 108 NE2 HIS A 7 -7.336 10.966 11.475 1.00 0.00 N ATOM 0 H HIS A 7 -7.102 11.412 6.500 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.461 8.793 7.763 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.900 11.436 7.693 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.845 10.021 8.114 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.802 12.514 9.986 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.256 8.950 12.182 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.946 11.493 12.256 1.00 0.00 H new ATOM 116 N ASN A 8 -9.124 9.587 4.991 1.00 0.00 N ATOM 117 CA ASN A 8 -9.950 9.001 3.871 1.00 0.00 C ATOM 118 C ASN A 8 -9.166 7.854 3.203 1.00 0.00 C ATOM 119 O ASN A 8 -9.690 6.771 3.001 1.00 0.00 O ATOM 120 CB ASN A 8 -10.235 10.090 2.819 1.00 0.00 C ATOM 121 CG ASN A 8 -11.566 10.781 3.131 1.00 0.00 C ATOM 122 OD1 ASN A 8 -12.591 10.414 2.596 1.00 0.00 O ATOM 123 ND2 ASN A 8 -11.599 11.774 3.981 1.00 0.00 N ATOM 0 H ASN A 8 -8.824 10.549 4.834 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.889 8.623 4.275 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.428 10.822 2.813 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -10.270 9.646 1.824 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -12.484 12.236 4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -10.740 12.087 4.434 1.00 0.00 H new ATOM 130 N LEU A 9 -7.907 8.096 2.889 1.00 0.00 N ATOM 131 CA LEU A 9 -7.027 7.050 2.254 1.00 0.00 C ATOM 132 C LEU A 9 -6.661 6.000 3.314 1.00 0.00 C ATOM 133 O LEU A 9 -6.698 4.810 3.046 1.00 0.00 O ATOM 134 CB LEU A 9 -5.750 7.720 1.703 1.00 0.00 C ATOM 135 CG LEU A 9 -6.113 8.912 0.803 1.00 0.00 C ATOM 136 CD1 LEU A 9 -4.874 9.768 0.554 1.00 0.00 C ATOM 137 CD2 LEU A 9 -6.657 8.398 -0.530 1.00 0.00 C ATOM 0 H LEU A 9 -7.445 8.991 3.049 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.552 6.565 1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.124 8.058 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.166 6.994 1.137 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.873 9.517 1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.137 10.611 -0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.490 10.138 1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.109 9.166 0.064 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.914 9.243 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.898 7.790 -1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.547 7.794 -0.351 1.00 0.00 H new ATOM 149 N GLY A 10 -6.349 6.438 4.526 1.00 0.00 N ATOM 150 CA GLY A 10 -6.020 5.488 5.644 1.00 0.00 C ATOM 151 C GLY A 10 -7.261 4.675 6.065 1.00 0.00 C ATOM 152 O GLY A 10 -7.118 3.679 6.743 1.00 0.00 O ATOM 0 H GLY A 10 -6.310 7.424 4.784 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.227 4.810 5.328 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.640 6.046 6.500 1.00 0.00 H new ATOM 156 N LYS A 11 -8.472 5.041 5.625 1.00 0.00 N ATOM 157 CA LYS A 11 -9.684 4.204 5.946 1.00 0.00 C ATOM 158 C LYS A 11 -9.419 2.776 5.391 1.00 0.00 C ATOM 159 O LYS A 11 -9.853 1.789 5.961 1.00 0.00 O ATOM 160 CB LYS A 11 -10.930 4.809 5.275 1.00 0.00 C ATOM 161 CG LYS A 11 -12.200 4.334 5.998 1.00 0.00 C ATOM 162 CD LYS A 11 -13.186 3.728 4.990 1.00 0.00 C ATOM 163 CE LYS A 11 -12.845 2.250 4.749 1.00 0.00 C ATOM 164 NZ LYS A 11 -13.930 1.605 3.949 1.00 0.00 N ATOM 0 H LYS A 11 -8.658 5.874 5.066 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.860 4.172 7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.874 5.897 5.299 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.967 4.515 4.226 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.941 3.594 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.667 5.171 6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.205 3.818 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.143 4.278 4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.894 2.168 4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.727 1.734 5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.695 0.605 3.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.829 1.670 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.022 2.090 3.034 1.00 0.00 H new ATOM 178 N HIS A 12 -8.646 2.689 4.304 1.00 0.00 N ATOM 179 CA HIS A 12 -8.247 1.384 3.700 1.00 0.00 C ATOM 180 C HIS A 12 -7.211 0.707 4.651 1.00 0.00 C ATOM 181 O HIS A 12 -7.358 -0.465 4.961 1.00 0.00 O ATOM 182 CB HIS A 12 -7.692 1.684 2.273 1.00 0.00 C ATOM 183 CG HIS A 12 -6.531 0.805 1.863 1.00 0.00 C ATOM 184 ND1 HIS A 12 -6.514 -0.572 2.037 1.00 0.00 N ATOM 185 CD2 HIS A 12 -5.342 1.120 1.266 1.00 0.00 C ATOM 186 CE1 HIS A 12 -5.343 -1.024 1.553 1.00 0.00 C ATOM 187 NE2 HIS A 12 -4.590 -0.033 1.071 1.00 0.00 N ATOM 0 H HIS A 12 -8.276 3.502 3.812 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.077 0.686 3.590 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.498 1.564 1.549 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -7.377 2.727 2.229 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.033 2.117 0.987 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.048 -2.063 1.554 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.664 -0.106 0.651 1.00 0.00 H new ATOM 195 N LEU A 13 -6.194 1.434 5.137 1.00 0.00 N ATOM 196 CA LEU A 13 -5.198 0.811 6.092 1.00 0.00 C ATOM 197 C LEU A 13 -4.931 1.719 7.329 1.00 0.00 C ATOM 198 O LEU A 13 -5.146 1.276 8.444 1.00 0.00 O ATOM 199 CB LEU A 13 -3.901 0.377 5.348 1.00 0.00 C ATOM 200 CG LEU A 13 -2.903 1.499 5.056 1.00 0.00 C ATOM 201 CD1 LEU A 13 -1.527 0.867 4.832 1.00 0.00 C ATOM 202 CD2 LEU A 13 -3.338 2.223 3.785 1.00 0.00 C ATOM 0 H LEU A 13 -6.022 2.414 4.912 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.640 -0.101 6.493 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.399 -0.386 5.943 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.183 -0.090 4.404 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.863 2.206 5.885 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.797 1.649 4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.227 0.322 5.727 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.576 0.179 3.988 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.635 3.026 3.565 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.356 1.519 2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.334 2.642 3.928 1.00 0.00 H new ATOM 214 N ASN A 14 -4.511 2.976 7.153 1.00 0.00 N ATOM 215 CA ASN A 14 -4.268 3.911 8.331 1.00 0.00 C ATOM 216 C ASN A 14 -3.702 5.266 7.843 1.00 0.00 C ATOM 217 O ASN A 14 -3.187 5.369 6.749 1.00 0.00 O ATOM 218 CB ASN A 14 -3.267 3.298 9.321 1.00 0.00 C ATOM 219 CG ASN A 14 -3.650 3.680 10.755 1.00 0.00 C ATOM 220 OD1 ASN A 14 -4.597 3.156 11.302 1.00 0.00 O ATOM 221 ND2 ASN A 14 -2.948 4.580 11.393 1.00 0.00 N ATOM 0 H ASN A 14 -4.327 3.392 6.240 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.227 4.064 8.827 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.256 2.213 9.215 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.260 3.650 9.098 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.198 4.839 12.347 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.151 5.023 10.936 1.00 0.00 H new ATOM 228 N SER A 15 -3.796 6.304 8.661 1.00 0.00 N ATOM 229 CA SER A 15 -3.274 7.667 8.260 1.00 0.00 C ATOM 230 C SER A 15 -1.730 7.669 8.169 1.00 0.00 C ATOM 231 O SER A 15 -1.183 8.053 7.150 1.00 0.00 O ATOM 232 CB SER A 15 -3.734 8.718 9.278 1.00 0.00 C ATOM 233 OG SER A 15 -5.132 8.930 9.130 1.00 0.00 O ATOM 0 H SER A 15 -4.213 6.265 9.591 1.00 0.00 H new ATOM 0 HA SER A 15 -3.674 7.909 7.275 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.510 8.383 10.291 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.194 9.652 9.124 1.00 0.00 H new ATOM 0 HG SER A 15 -5.403 9.707 9.662 1.00 0.00 H new ATOM 239 N MET A 16 -1.031 7.230 9.211 1.00 0.00 N ATOM 240 CA MET A 16 0.484 7.192 9.182 1.00 0.00 C ATOM 241 C MET A 16 0.990 5.818 8.684 1.00 0.00 C ATOM 242 O MET A 16 2.173 5.658 8.450 1.00 0.00 O ATOM 243 CB MET A 16 1.025 7.460 10.597 1.00 0.00 C ATOM 244 CG MET A 16 2.421 8.094 10.512 1.00 0.00 C ATOM 245 SD MET A 16 3.388 7.626 11.971 1.00 0.00 S ATOM 246 CE MET A 16 4.031 6.057 11.335 1.00 0.00 C ATOM 0 H MET A 16 -1.447 6.896 10.080 1.00 0.00 H new ATOM 0 HA MET A 16 0.841 7.959 8.495 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.347 8.123 11.135 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.073 6.528 11.160 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.928 7.763 9.605 1.00 0.00 H new ATOM 0 HG3 MET A 16 2.336 9.179 10.452 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.355 5.433 12.167 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.248 5.542 10.778 1.00 0.00 H new ATOM 0 HE3 MET A 16 4.877 6.251 10.676 1.00 0.00 H new ATOM 256 N GLU A 17 0.115 4.843 8.489 1.00 0.00 N ATOM 257 CA GLU A 17 0.557 3.509 7.965 1.00 0.00 C ATOM 258 C GLU A 17 0.354 3.487 6.440 1.00 0.00 C ATOM 259 O GLU A 17 1.104 2.832 5.745 1.00 0.00 O ATOM 260 CB GLU A 17 -0.230 2.365 8.631 1.00 0.00 C ATOM 261 CG GLU A 17 -0.326 2.598 10.154 1.00 0.00 C ATOM 262 CD GLU A 17 1.072 2.600 10.792 1.00 0.00 C ATOM 263 OE1 GLU A 17 1.636 1.530 10.951 1.00 0.00 O ATOM 264 OE2 GLU A 17 1.549 3.677 11.113 1.00 0.00 O ATOM 0 H GLU A 17 -0.885 4.921 8.673 1.00 0.00 H new ATOM 0 HA GLU A 17 1.611 3.360 8.200 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.230 2.304 8.202 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.261 1.412 8.432 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.823 3.548 10.351 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.938 1.818 10.608 1.00 0.00 H new ATOM 271 N ARG A 18 -0.621 4.245 5.910 1.00 0.00 N ATOM 272 CA ARG A 18 -0.833 4.317 4.421 1.00 0.00 C ATOM 273 C ARG A 18 0.401 4.955 3.816 1.00 0.00 C ATOM 274 O ARG A 18 0.984 4.428 2.939 1.00 0.00 O ATOM 275 CB ARG A 18 -2.036 5.201 4.083 1.00 0.00 C ATOM 276 CG ARG A 18 -2.271 5.173 2.566 1.00 0.00 C ATOM 277 CD ARG A 18 -3.756 5.041 2.264 1.00 0.00 C ATOM 278 NE ARG A 18 -3.936 4.310 0.975 1.00 0.00 N ATOM 279 CZ ARG A 18 -4.710 4.799 0.043 1.00 0.00 C ATOM 280 NH1 ARG A 18 -6.001 4.574 0.080 1.00 0.00 N ATOM 281 NH2 ARG A 18 -4.190 5.521 -0.921 1.00 0.00 N ATOM 0 H ARG A 18 -1.269 4.810 6.459 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.011 3.314 4.032 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.923 4.845 4.607 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.857 6.223 4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.881 6.085 2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.727 4.339 2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.257 4.506 3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.215 6.028 2.203 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.453 3.425 0.821 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.400 4.018 0.836 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.606 4.955 -0.647 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.186 5.698 -0.941 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.790 5.905 -1.651 1.00 0.00 H new ATOM 295 N VAL A 19 0.776 6.084 4.323 1.00 0.00 N ATOM 296 CA VAL A 19 2.002 6.838 3.862 1.00 0.00 C ATOM 297 C VAL A 19 3.229 5.932 3.768 1.00 0.00 C ATOM 298 O VAL A 19 3.878 5.867 2.737 1.00 0.00 O ATOM 299 CB VAL A 19 2.208 7.996 4.844 1.00 0.00 C ATOM 300 CG1 VAL A 19 1.942 7.571 6.289 1.00 0.00 C ATOM 301 CG2 VAL A 19 3.610 8.584 4.769 1.00 0.00 C ATOM 0 H VAL A 19 0.269 6.551 5.075 1.00 0.00 H new ATOM 0 HA VAL A 19 1.858 7.222 2.852 1.00 0.00 H new ATOM 0 HB VAL A 19 1.488 8.757 4.545 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.099 8.421 6.953 1.00 0.00 H new ATOM 0 HG12 VAL A 19 0.913 7.223 6.382 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.624 6.766 6.563 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.701 9.400 5.485 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.342 7.811 5.005 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.793 8.962 3.763 1.00 0.00 H new ATOM 311 N GLU A 20 3.493 5.202 4.806 1.00 0.00 N ATOM 312 CA GLU A 20 4.618 4.221 4.814 1.00 0.00 C ATOM 313 C GLU A 20 4.306 3.120 3.802 1.00 0.00 C ATOM 314 O GLU A 20 5.183 2.603 3.138 1.00 0.00 O ATOM 315 CB GLU A 20 4.657 3.609 6.188 1.00 0.00 C ATOM 316 CG GLU A 20 4.949 4.705 7.205 1.00 0.00 C ATOM 317 CD GLU A 20 5.107 4.105 8.611 1.00 0.00 C ATOM 318 OE1 GLU A 20 4.128 3.592 9.138 1.00 0.00 O ATOM 319 OE2 GLU A 20 6.203 4.176 9.140 1.00 0.00 O ATOM 0 H GLU A 20 2.964 5.241 5.677 1.00 0.00 H new ATOM 0 HA GLU A 20 5.565 4.699 4.565 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.705 3.128 6.414 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.424 2.836 6.235 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.859 5.236 6.925 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.140 5.436 7.204 1.00 0.00 H new ATOM 326 N TRP A 21 3.032 2.819 3.661 1.00 0.00 N ATOM 327 CA TRP A 21 2.556 1.806 2.671 1.00 0.00 C ATOM 328 C TRP A 21 2.751 2.344 1.273 1.00 0.00 C ATOM 329 O TRP A 21 3.030 1.602 0.362 1.00 0.00 O ATOM 330 CB TRP A 21 1.050 1.607 2.846 1.00 0.00 C ATOM 331 CG TRP A 21 0.615 0.334 2.234 1.00 0.00 C ATOM 332 CD1 TRP A 21 1.024 -0.865 2.632 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.291 0.127 1.122 1.00 0.00 C ATOM 334 NE1 TRP A 21 0.407 -1.829 1.854 1.00 0.00 N ATOM 335 CE2 TRP A 21 -0.413 -1.259 0.899 1.00 0.00 C ATOM 336 CE3 TRP A 21 -1.014 1.001 0.298 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -1.231 -1.766 -0.111 1.00 0.00 C ATOM 338 CZ3 TRP A 21 -1.833 0.503 -0.720 1.00 0.00 C ATOM 339 CH2 TRP A 21 -1.943 -0.881 -0.927 1.00 0.00 C ATOM 0 H TRP A 21 2.286 3.248 4.209 1.00 0.00 H new ATOM 0 HA TRP A 21 3.107 0.878 2.823 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.799 1.610 3.907 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.513 2.438 2.389 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.724 -1.057 3.432 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.541 -2.833 1.971 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.938 2.067 0.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -1.314 -2.832 -0.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.383 1.186 -1.350 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -2.576 -1.262 -1.715 1.00 0.00 H new ATOM 350 N LEU A 22 2.562 3.633 1.108 1.00 0.00 N ATOM 351 CA LEU A 22 2.682 4.234 -0.251 1.00 0.00 C ATOM 352 C LEU A 22 4.167 4.284 -0.641 1.00 0.00 C ATOM 353 O LEU A 22 4.534 3.925 -1.748 1.00 0.00 O ATOM 354 CB LEU A 22 2.052 5.649 -0.299 1.00 0.00 C ATOM 355 CG LEU A 22 0.616 5.674 0.297 1.00 0.00 C ATOM 356 CD1 LEU A 22 -0.164 6.840 -0.294 1.00 0.00 C ATOM 357 CD2 LEU A 22 -0.152 4.367 0.010 1.00 0.00 C ATOM 0 H LEU A 22 2.331 4.288 1.855 1.00 0.00 H new ATOM 0 HA LEU A 22 2.136 3.617 -0.964 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.684 6.345 0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.021 5.996 -1.332 1.00 0.00 H new ATOM 0 HG LEU A 22 0.714 5.784 1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.170 6.855 0.126 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.343 7.775 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.224 6.726 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.150 4.428 0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.233 4.222 -1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.384 3.526 0.450 1.00 0.00 H new ATOM 369 N ARG A 23 5.018 4.682 0.293 1.00 0.00 N ATOM 370 CA ARG A 23 6.497 4.725 0.049 1.00 0.00 C ATOM 371 C ARG A 23 7.056 3.280 -0.073 1.00 0.00 C ATOM 372 O ARG A 23 8.037 3.065 -0.753 1.00 0.00 O ATOM 373 CB ARG A 23 7.170 5.449 1.233 1.00 0.00 C ATOM 374 CG ARG A 23 8.677 5.628 0.980 1.00 0.00 C ATOM 375 CD ARG A 23 9.462 4.579 1.778 1.00 0.00 C ATOM 376 NE ARG A 23 10.899 4.979 1.852 1.00 0.00 N ATOM 377 CZ ARG A 23 11.501 5.062 3.011 1.00 0.00 C ATOM 378 NH1 ARG A 23 11.410 6.163 3.716 1.00 0.00 N ATOM 379 NH2 ARG A 23 12.191 4.042 3.460 1.00 0.00 N ATOM 0 H ARG A 23 4.737 4.982 1.227 1.00 0.00 H new ATOM 0 HA ARG A 23 6.704 5.258 -0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.704 6.423 1.382 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.016 4.878 2.149 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.892 5.526 -0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.989 6.631 1.273 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.048 4.486 2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.370 3.602 1.303 1.00 0.00 H new ATOM 0 HE ARG A 23 11.413 5.188 0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.871 6.953 3.361 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.878 6.230 4.620 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.257 3.188 2.907 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.662 4.103 4.363 1.00 0.00 H new ATOM 393 N LYS A 24 6.430 2.303 0.578 1.00 0.00 N ATOM 394 CA LYS A 24 6.913 0.875 0.510 1.00 0.00 C ATOM 395 C LYS A 24 6.236 0.110 -0.650 1.00 0.00 C ATOM 396 O LYS A 24 6.748 -0.901 -1.089 1.00 0.00 O ATOM 397 CB LYS A 24 6.570 0.180 1.837 1.00 0.00 C ATOM 398 CG LYS A 24 7.561 -0.959 2.105 1.00 0.00 C ATOM 399 CD LYS A 24 6.830 -2.133 2.766 1.00 0.00 C ATOM 400 CE LYS A 24 6.168 -3.009 1.694 1.00 0.00 C ATOM 401 NZ LYS A 24 6.381 -4.446 2.023 1.00 0.00 N ATOM 0 H LYS A 24 5.601 2.442 1.155 1.00 0.00 H new ATOM 0 HA LYS A 24 7.989 0.876 0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.603 0.901 2.654 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.554 -0.213 1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.019 -1.283 1.171 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.366 -0.609 2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.533 -2.727 3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.076 -1.759 3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.101 -2.792 1.640 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.589 -2.783 0.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.084 -5.034 1.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.389 -4.611 2.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.819 -4.697 2.861 1.00 0.00 H new ATOM 415 N LYS A 25 5.097 0.581 -1.135 1.00 0.00 N ATOM 416 CA LYS A 25 4.367 -0.103 -2.261 1.00 0.00 C ATOM 417 C LYS A 25 5.222 -0.155 -3.531 1.00 0.00 C ATOM 418 O LYS A 25 5.188 -1.140 -4.252 1.00 0.00 O ATOM 419 CB LYS A 25 3.087 0.665 -2.557 1.00 0.00 C ATOM 420 CG LYS A 25 1.956 0.046 -1.754 1.00 0.00 C ATOM 421 CD LYS A 25 1.147 -0.879 -2.664 1.00 0.00 C ATOM 422 CE LYS A 25 1.311 -2.341 -2.218 1.00 0.00 C ATOM 423 NZ LYS A 25 2.124 -3.086 -3.226 1.00 0.00 N ATOM 0 H LYS A 25 4.639 1.424 -0.789 1.00 0.00 H new ATOM 0 HA LYS A 25 4.144 -1.125 -1.956 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.207 1.716 -2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.860 0.627 -3.622 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.357 -0.514 -0.909 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.314 0.826 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.094 -0.599 -2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.479 -0.767 -3.696 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.796 -2.382 -1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.333 -2.809 -2.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.148 -4.095 -2.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.698 -2.973 -4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.093 -2.709 -3.238 1.00 0.00 H new ATOM 437 N LEU A 26 6.009 0.880 -3.780 1.00 0.00 N ATOM 438 CA LEU A 26 6.919 0.900 -4.980 1.00 0.00 C ATOM 439 C LEU A 26 7.907 -0.277 -4.861 1.00 0.00 C ATOM 440 O LEU A 26 8.312 -0.857 -5.854 1.00 0.00 O ATOM 441 CB LEU A 26 7.706 2.223 -5.028 1.00 0.00 C ATOM 442 CG LEU A 26 6.744 3.416 -5.175 1.00 0.00 C ATOM 443 CD1 LEU A 26 6.877 4.339 -3.959 1.00 0.00 C ATOM 444 CD2 LEU A 26 7.085 4.200 -6.448 1.00 0.00 C ATOM 0 H LEU A 26 6.057 1.716 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 26 6.327 0.811 -5.891 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.297 2.335 -4.119 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.406 2.207 -5.864 1.00 0.00 H new ATOM 0 HG LEU A 26 5.721 3.045 -5.239 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.195 5.182 -4.066 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.630 3.785 -3.053 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.901 4.707 -3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.402 5.044 -6.549 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.109 4.567 -6.386 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.986 3.547 -7.315 1.00 0.00 H new ATOM 456 N GLN A 27 8.265 -0.639 -3.634 1.00 0.00 N ATOM 457 CA GLN A 27 9.187 -1.777 -3.395 1.00 0.00 C ATOM 458 C GLN A 27 8.365 -3.076 -3.255 1.00 0.00 C ATOM 459 O GLN A 27 8.334 -3.861 -4.186 1.00 0.00 O ATOM 460 CB GLN A 27 10.004 -1.510 -2.121 1.00 0.00 C ATOM 461 CG GLN A 27 10.913 -0.293 -2.330 1.00 0.00 C ATOM 462 CD GLN A 27 10.291 0.954 -1.698 1.00 0.00 C ATOM 463 OE1 GLN A 27 9.829 1.826 -2.401 1.00 0.00 O ATOM 464 NE2 GLN A 27 10.265 1.085 -0.398 1.00 0.00 N ATOM 0 H GLN A 27 7.941 -0.174 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 27 9.875 -1.886 -4.234 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.334 -1.334 -1.279 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.605 -2.385 -1.873 1.00 0.00 H new ATOM 0 HG2 GLN A 27 11.892 -0.482 -1.889 1.00 0.00 H new ATOM 0 HG3 GLN A 27 11.071 -0.128 -3.396 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.653 0.352 0.196 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.856 1.920 0.022 1.00 0.00 H new ATOM 473 N ASP A 28 7.720 -3.315 -2.093 1.00 0.00 N ATOM 474 CA ASP A 28 6.919 -4.589 -1.849 1.00 0.00 C ATOM 475 C ASP A 28 7.748 -5.830 -2.316 1.00 0.00 C ATOM 476 O ASP A 28 7.231 -6.797 -2.845 1.00 0.00 O ATOM 477 CB ASP A 28 5.563 -4.486 -2.579 1.00 0.00 C ATOM 478 CG ASP A 28 4.434 -4.358 -1.549 1.00 0.00 C ATOM 479 OD1 ASP A 28 4.352 -3.320 -0.907 1.00 0.00 O ATOM 480 OD2 ASP A 28 3.661 -5.292 -1.432 1.00 0.00 O ATOM 0 H ASP A 28 7.722 -2.668 -1.304 1.00 0.00 H new ATOM 0 HA ASP A 28 6.717 -4.713 -0.785 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.561 -3.623 -3.245 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.405 -5.368 -3.200 1.00 0.00 H new ATOM 485 N VAL A 29 9.055 -5.718 -2.135 1.00 0.00 N ATOM 486 CA VAL A 29 10.098 -6.724 -2.554 1.00 0.00 C ATOM 487 C VAL A 29 11.432 -6.128 -2.089 1.00 0.00 C ATOM 488 O VAL A 29 12.165 -6.800 -1.405 1.00 0.00 O ATOM 489 CB VAL A 29 9.998 -6.896 -4.098 1.00 0.00 C ATOM 490 CG1 VAL A 29 11.372 -6.966 -4.774 1.00 0.00 C ATOM 491 CG2 VAL A 29 9.200 -8.171 -4.405 1.00 0.00 C ATOM 0 H VAL A 29 9.464 -4.904 -1.677 1.00 0.00 H new ATOM 0 HA VAL A 29 9.978 -7.718 -2.122 1.00 0.00 H new ATOM 0 HB VAL A 29 9.493 -6.018 -4.500 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.243 -7.086 -5.850 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.923 -6.047 -4.575 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.929 -7.815 -4.379 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.124 -8.301 -5.484 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.708 -9.032 -3.971 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.201 -8.086 -3.978 1.00 0.00 H new ATOM 501 N HIS A 30 11.697 -4.839 -2.363 1.00 0.00 N ATOM 502 CA HIS A 30 12.951 -4.143 -1.856 1.00 0.00 C ATOM 503 C HIS A 30 14.180 -5.070 -2.048 1.00 0.00 C ATOM 504 O HIS A 30 14.996 -5.232 -1.161 1.00 0.00 O ATOM 505 CB HIS A 30 12.810 -3.690 -0.341 1.00 0.00 C ATOM 506 CG HIS A 30 11.407 -3.903 0.227 1.00 0.00 C ATOM 507 ND1 HIS A 30 10.862 -5.157 0.389 1.00 0.00 N ATOM 508 CD2 HIS A 30 10.396 -3.034 0.541 1.00 0.00 C ATOM 509 CE1 HIS A 30 9.582 -5.013 0.724 1.00 0.00 C ATOM 510 NE2 HIS A 30 9.244 -3.737 0.848 1.00 0.00 N ATOM 0 H HIS A 30 11.086 -4.243 -2.922 1.00 0.00 H new ATOM 0 HA HIS A 30 13.094 -3.235 -2.442 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.527 -4.244 0.265 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.071 -2.635 -0.259 1.00 0.00 H new ATOM 0 HD1 HIS A 30 11.354 -6.043 0.272 1.00 0.00 H new ATOM 0 HD2 HIS A 30 10.485 -1.958 0.548 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.900 -5.837 0.877 1.00 0.00 H new ATOM 518 N ASN A 31 14.282 -5.684 -3.228 1.00 0.00 N ATOM 519 CA ASN A 31 15.404 -6.643 -3.578 1.00 0.00 C ATOM 520 C ASN A 31 15.151 -8.047 -2.924 1.00 0.00 C ATOM 521 O ASN A 31 16.073 -8.822 -2.728 1.00 0.00 O ATOM 522 CB ASN A 31 16.803 -6.070 -3.182 1.00 0.00 C ATOM 523 CG ASN A 31 16.854 -4.520 -3.297 1.00 0.00 C ATOM 524 OD1 ASN A 31 17.450 -3.870 -2.465 1.00 0.00 O ATOM 525 ND2 ASN A 31 16.255 -3.894 -4.289 1.00 0.00 N ATOM 0 H ASN A 31 13.609 -5.552 -3.983 1.00 0.00 H new ATOM 0 HA ASN A 31 15.411 -6.768 -4.661 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.039 -6.365 -2.160 1.00 0.00 H new ATOM 0 HB3 ASN A 31 17.568 -6.506 -3.824 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.297 -2.877 -4.349 1.00 0.00 H new ATOM 0 HD22 ASN A 31 15.750 -4.427 -4.997 1.00 0.00 H new ATOM 532 N PHE A 32 13.888 -8.376 -2.625 1.00 0.00 N ATOM 533 CA PHE A 32 13.494 -9.704 -2.025 1.00 0.00 C ATOM 534 C PHE A 32 11.949 -9.884 -2.126 1.00 0.00 C ATOM 535 O PHE A 32 11.373 -9.514 -3.123 1.00 0.00 O ATOM 536 CB PHE A 32 14.018 -9.836 -0.573 1.00 0.00 C ATOM 537 CG PHE A 32 13.639 -8.700 0.376 1.00 0.00 C ATOM 538 CD1 PHE A 32 14.462 -7.574 0.466 1.00 0.00 C ATOM 539 CD2 PHE A 32 12.515 -8.803 1.212 1.00 0.00 C ATOM 540 CE1 PHE A 32 14.165 -6.555 1.378 1.00 0.00 C ATOM 541 CE2 PHE A 32 12.216 -7.779 2.116 1.00 0.00 C ATOM 542 CZ PHE A 32 13.042 -6.656 2.200 1.00 0.00 C ATOM 0 H PHE A 32 13.098 -7.750 -2.782 1.00 0.00 H new ATOM 0 HA PHE A 32 13.960 -10.511 -2.590 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.646 -10.772 -0.156 1.00 0.00 H new ATOM 0 HB3 PHE A 32 15.105 -9.911 -0.604 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.330 -7.490 -0.171 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.880 -9.675 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 32 14.806 -5.689 1.446 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.345 -7.857 2.750 1.00 0.00 H new ATOM 0 HZ PHE A 32 12.812 -5.867 2.900 1.00 0.00 H new ATOM 552 N VAL A 33 11.281 -10.461 -1.136 1.00 0.00 N ATOM 553 CA VAL A 33 9.791 -10.655 -1.202 1.00 0.00 C ATOM 554 C VAL A 33 9.173 -10.194 0.137 1.00 0.00 C ATOM 555 O VAL A 33 9.318 -10.855 1.156 1.00 0.00 O ATOM 556 CB VAL A 33 9.463 -12.145 -1.464 1.00 0.00 C ATOM 557 CG1 VAL A 33 7.944 -12.336 -1.584 1.00 0.00 C ATOM 558 CG2 VAL A 33 10.124 -12.609 -2.770 1.00 0.00 C ATOM 0 H VAL A 33 11.715 -10.807 -0.280 1.00 0.00 H new ATOM 0 HA VAL A 33 9.374 -10.066 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 33 9.844 -12.734 -0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.723 -13.387 -1.768 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.463 -12.021 -0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.566 -11.735 -2.411 1.00 0.00 H new ATOM 0 HG21 VAL A 33 9.887 -13.658 -2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 33 9.750 -12.009 -3.600 1.00 0.00 H new ATOM 0 HG23 VAL A 33 11.205 -12.489 -2.693 1.00 0.00 H new ATOM 568 N ALA A 34 8.492 -9.061 0.133 1.00 0.00 N ATOM 569 CA ALA A 34 7.850 -8.529 1.386 1.00 0.00 C ATOM 570 C ALA A 34 6.578 -7.745 1.008 1.00 0.00 C ATOM 571 O ALA A 34 6.648 -6.739 0.325 1.00 0.00 O ATOM 572 CB ALA A 34 8.835 -7.604 2.126 1.00 0.00 C ATOM 0 H ALA A 34 8.354 -8.479 -0.694 1.00 0.00 H new ATOM 0 HA ALA A 34 7.586 -9.359 2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.365 -7.222 3.032 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.731 -8.165 2.391 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.107 -6.770 1.479 1.00 0.00 H new ATOM 578 N LEU A 35 5.422 -8.206 1.448 1.00 0.00 N ATOM 579 CA LEU A 35 4.130 -7.500 1.120 1.00 0.00 C ATOM 580 C LEU A 35 3.893 -6.319 2.088 1.00 0.00 C ATOM 581 O LEU A 35 3.487 -5.268 1.616 1.00 0.00 O ATOM 582 CB LEU A 35 2.960 -8.493 1.214 1.00 0.00 C ATOM 583 CG LEU A 35 1.771 -7.974 0.388 1.00 0.00 C ATOM 584 CD1 LEU A 35 1.821 -8.570 -1.023 1.00 0.00 C ATOM 585 CD2 LEU A 35 0.459 -8.381 1.066 1.00 0.00 C ATOM 586 OXT LEU A 35 4.130 -6.476 3.280 1.00 0.00 O ATOM 0 H LEU A 35 5.318 -9.043 2.022 1.00 0.00 H new ATOM 0 HA LEU A 35 4.195 -7.108 0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.271 -9.471 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 35 2.663 -8.622 2.255 1.00 0.00 H new ATOM 0 HG LEU A 35 1.827 -6.887 0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.977 -8.200 -1.605 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.752 -8.278 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.770 -9.657 -0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.383 -8.013 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.406 -9.468 1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.419 -7.953 2.068 1.00 0.00 H new TER 598 LEU A 35