USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 299 hydrogens (3 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 24 LYS NZ :NH3+ -178:sc= 0.105 (180deg=-0.131) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.217 K(o=-0.11,f=-3.2) USER MOD Set 2.1: A 14 ASN : amide:sc= -2.03 K(o=-2.4,f=-5.8!) USER MOD Set 2.2: A 16 MET CE :methyl -121:sc= -0.396 (180deg=-1.61) USER MOD Single : A 4 GLN : amide:sc= 0.579 K(o=0.58,f=-5!) USER MOD Single : A 6 MET CE :methyl 179:sc= 0 (180deg=-0.00368) USER MOD Single : A 7 HIS : no HD1:sc= -0.667 X(o=-0.67,f=-0.98) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 11 LYS NZ :NH3+ -126:sc=-0.00669 (180deg=-0.647) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.00878 F(o=-0.67,f=0.0088) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= -0.58 (180deg=-4.36!) USER MOD Single : A 30 HIS : no HE2:sc= -3.52! C(o=-3.5!,f=-7.8!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.432 6.562 7.349 1.00 0.00 C HETATM 2 O ACE A 1 8.435 6.186 8.508 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.857 7.992 7.003 1.00 0.00 C HETATM 0 H1 ACE A 1 9.716 7.964 6.333 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.031 8.509 6.514 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.127 8.522 7.916 1.00 0.00 H new ATOM 7 N GLU A 2 8.070 5.774 6.337 1.00 0.00 N ATOM 8 CA GLU A 2 7.627 4.337 6.526 1.00 0.00 C ATOM 9 C GLU A 2 6.239 4.266 7.199 1.00 0.00 C ATOM 10 O GLU A 2 5.976 4.931 8.189 1.00 0.00 O ATOM 11 CB GLU A 2 8.662 3.542 7.354 1.00 0.00 C ATOM 12 CG GLU A 2 8.309 2.042 7.358 1.00 0.00 C ATOM 13 CD GLU A 2 8.583 1.423 5.982 1.00 0.00 C ATOM 14 OE1 GLU A 2 9.704 0.999 5.760 1.00 0.00 O ATOM 15 OE2 GLU A 2 7.664 1.376 5.177 1.00 0.00 O ATOM 0 H GLU A 2 8.065 6.081 5.364 1.00 0.00 H new ATOM 0 HA GLU A 2 7.553 3.884 5.537 1.00 0.00 H new ATOM 0 HB2 GLU A 2 9.659 3.686 6.937 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.686 3.919 8.376 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.895 1.526 8.119 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.259 1.910 7.620 1.00 0.00 H new ATOM 22 N ILE A 3 5.359 3.441 6.659 1.00 0.00 N ATOM 23 CA ILE A 3 3.977 3.279 7.237 1.00 0.00 C ATOM 24 C ILE A 3 3.736 1.791 7.563 1.00 0.00 C ATOM 25 O ILE A 3 4.377 0.913 7.007 1.00 0.00 O ATOM 26 CB ILE A 3 2.911 3.774 6.223 1.00 0.00 C ATOM 27 CG1 ILE A 3 3.287 5.162 5.656 1.00 0.00 C ATOM 28 CG2 ILE A 3 1.527 3.861 6.890 1.00 0.00 C ATOM 29 CD1 ILE A 3 3.334 6.231 6.763 1.00 0.00 C ATOM 0 H ILE A 3 5.543 2.869 5.835 1.00 0.00 H new ATOM 0 HA ILE A 3 3.895 3.873 8.147 1.00 0.00 H new ATOM 0 HB ILE A 3 2.876 3.053 5.406 1.00 0.00 H new ATOM 0 HG12 ILE A 3 4.258 5.104 5.164 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.561 5.455 4.897 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.794 4.210 6.163 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.236 2.876 7.254 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.569 4.559 7.726 1.00 0.00 H new ATOM 0 HD11 ILE A 3 3.601 7.194 6.328 1.00 0.00 H new ATOM 0 HD12 ILE A 3 2.356 6.306 7.238 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.078 5.950 7.508 1.00 0.00 H new ATOM 41 N GLN A 4 2.803 1.516 8.459 1.00 0.00 N ATOM 42 CA GLN A 4 2.477 0.088 8.851 1.00 0.00 C ATOM 43 C GLN A 4 2.026 -0.739 7.617 1.00 0.00 C ATOM 44 O GLN A 4 2.341 -1.912 7.515 1.00 0.00 O ATOM 45 CB GLN A 4 1.381 0.064 9.950 1.00 0.00 C ATOM 46 CG GLN A 4 0.088 0.783 9.497 1.00 0.00 C ATOM 47 CD GLN A 4 -0.028 2.156 10.177 1.00 0.00 C ATOM 48 OE1 GLN A 4 0.785 3.030 9.950 1.00 0.00 O ATOM 49 NE2 GLN A 4 -1.014 2.390 10.999 1.00 0.00 N ATOM 0 H GLN A 4 2.248 2.224 8.940 1.00 0.00 H new ATOM 0 HA GLN A 4 3.383 -0.368 9.251 1.00 0.00 H new ATOM 0 HB2 GLN A 4 1.149 -0.969 10.208 1.00 0.00 H new ATOM 0 HB3 GLN A 4 1.763 0.540 10.853 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.093 0.906 8.414 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.781 0.173 9.745 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.700 1.660 11.194 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -1.099 3.302 11.447 1.00 0.00 H new ATOM 58 N LEU A 5 1.320 -0.124 6.678 1.00 0.00 N ATOM 59 CA LEU A 5 0.865 -0.847 5.435 1.00 0.00 C ATOM 60 C LEU A 5 1.921 -0.699 4.311 1.00 0.00 C ATOM 61 O LEU A 5 2.066 -1.584 3.487 1.00 0.00 O ATOM 62 CB LEU A 5 -0.506 -0.300 4.964 1.00 0.00 C ATOM 63 CG LEU A 5 -0.473 1.233 4.765 1.00 0.00 C ATOM 64 CD1 LEU A 5 -1.026 1.589 3.384 1.00 0.00 C ATOM 65 CD2 LEU A 5 -1.330 1.911 5.842 1.00 0.00 C ATOM 0 H LEU A 5 1.040 0.856 6.724 1.00 0.00 H new ATOM 0 HA LEU A 5 0.753 -1.906 5.669 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.788 -0.782 4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.271 -0.555 5.697 1.00 0.00 H new ATOM 0 HG LEU A 5 0.557 1.580 4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.000 2.670 3.249 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.418 1.113 2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.055 1.238 3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.305 2.991 5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.358 1.558 5.764 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.936 1.666 6.828 1.00 0.00 H new ATOM 77 N MET A 6 2.659 0.408 4.287 1.00 0.00 N ATOM 78 CA MET A 6 3.720 0.637 3.239 1.00 0.00 C ATOM 79 C MET A 6 4.914 -0.320 3.456 1.00 0.00 C ATOM 80 O MET A 6 5.528 -0.761 2.496 1.00 0.00 O ATOM 81 CB MET A 6 4.213 2.092 3.340 1.00 0.00 C ATOM 82 CG MET A 6 4.717 2.583 1.982 1.00 0.00 C ATOM 83 SD MET A 6 3.394 3.494 1.145 1.00 0.00 S ATOM 84 CE MET A 6 4.422 4.298 -0.108 1.00 0.00 C ATOM 0 H MET A 6 2.564 1.168 4.961 1.00 0.00 H new ATOM 0 HA MET A 6 3.294 0.447 2.254 1.00 0.00 H new ATOM 0 HB2 MET A 6 3.403 2.733 3.687 1.00 0.00 H new ATOM 0 HB3 MET A 6 5.013 2.161 4.078 1.00 0.00 H new ATOM 0 HG2 MET A 6 5.588 3.225 2.115 1.00 0.00 H new ATOM 0 HG3 MET A 6 5.034 1.737 1.372 1.00 0.00 H new ATOM 0 HE1 MET A 6 3.794 4.908 -0.758 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.162 4.932 0.381 1.00 0.00 H new ATOM 0 HE3 MET A 6 4.930 3.539 -0.703 1.00 0.00 H new ATOM 94 N HIS A 7 5.243 -0.633 4.707 1.00 0.00 N ATOM 95 CA HIS A 7 6.394 -1.556 5.013 1.00 0.00 C ATOM 96 C HIS A 7 6.189 -2.922 4.329 1.00 0.00 C ATOM 97 O HIS A 7 7.096 -3.438 3.694 1.00 0.00 O ATOM 98 CB HIS A 7 6.507 -1.756 6.537 1.00 0.00 C ATOM 99 CG HIS A 7 7.955 -1.872 6.939 1.00 0.00 C ATOM 100 ND1 HIS A 7 8.492 -1.133 7.980 1.00 0.00 N ATOM 101 CD2 HIS A 7 8.991 -2.632 6.449 1.00 0.00 C ATOM 102 CE1 HIS A 7 9.793 -1.457 8.080 1.00 0.00 C ATOM 103 NE2 HIS A 7 10.149 -2.366 7.170 1.00 0.00 N ATOM 0 H HIS A 7 4.754 -0.281 5.530 1.00 0.00 H new ATOM 0 HA HIS A 7 7.311 -1.107 4.632 1.00 0.00 H new ATOM 0 HB2 HIS A 7 6.043 -0.918 7.057 1.00 0.00 H new ATOM 0 HB3 HIS A 7 5.966 -2.654 6.835 1.00 0.00 H new ATOM 0 HD2 HIS A 7 8.916 -3.330 5.628 1.00 0.00 H new ATOM 0 HE1 HIS A 7 10.468 -1.033 8.809 1.00 0.00 H new ATOM 0 HE2 HIS A 7 11.072 -2.777 7.033 1.00 0.00 H new ATOM 111 N ASN A 8 5.004 -3.495 4.450 1.00 0.00 N ATOM 112 CA ASN A 8 4.715 -4.821 3.810 1.00 0.00 C ATOM 113 C ASN A 8 4.086 -4.616 2.413 1.00 0.00 C ATOM 114 O ASN A 8 3.720 -3.509 2.046 1.00 0.00 O ATOM 115 CB ASN A 8 3.744 -5.612 4.706 1.00 0.00 C ATOM 116 CG ASN A 8 4.128 -7.096 4.707 1.00 0.00 C ATOM 117 OD1 ASN A 8 3.635 -7.859 3.902 1.00 0.00 O ATOM 118 ND2 ASN A 8 4.994 -7.542 5.577 1.00 0.00 N ATOM 0 H ASN A 8 4.223 -3.094 4.969 1.00 0.00 H new ATOM 0 HA ASN A 8 5.646 -5.375 3.695 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.771 -5.219 5.722 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.722 -5.492 4.345 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.254 -8.528 5.578 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.411 -6.904 6.255 1.00 0.00 H new ATOM 125 N LEU A 9 3.972 -5.698 1.646 1.00 0.00 N ATOM 126 CA LEU A 9 3.375 -5.678 0.261 1.00 0.00 C ATOM 127 C LEU A 9 4.340 -5.008 -0.733 1.00 0.00 C ATOM 128 O LEU A 9 4.998 -5.700 -1.491 1.00 0.00 O ATOM 129 CB LEU A 9 1.993 -4.988 0.254 1.00 0.00 C ATOM 130 CG LEU A 9 0.979 -5.862 1.008 1.00 0.00 C ATOM 131 CD1 LEU A 9 0.376 -5.069 2.171 1.00 0.00 C ATOM 132 CD2 LEU A 9 -0.133 -6.300 0.048 1.00 0.00 C ATOM 0 H LEU A 9 4.282 -6.624 1.942 1.00 0.00 H new ATOM 0 HA LEU A 9 3.223 -6.709 -0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.063 -4.007 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.660 -4.828 -0.771 1.00 0.00 H new ATOM 0 HG LEU A 9 1.485 -6.744 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.343 -5.693 2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.169 -4.766 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.128 -4.183 1.785 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.852 -6.920 0.583 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.638 -5.420 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.299 -6.872 -0.773 1.00 0.00 H new ATOM 144 N GLY A 10 4.431 -3.687 -0.743 1.00 0.00 N ATOM 145 CA GLY A 10 5.349 -2.998 -1.691 1.00 0.00 C ATOM 146 C GLY A 10 6.390 -2.176 -0.926 1.00 0.00 C ATOM 147 O GLY A 10 6.259 -0.970 -0.807 1.00 0.00 O ATOM 0 H GLY A 10 3.903 -3.067 -0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.849 -3.733 -2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.777 -2.347 -2.352 1.00 0.00 H new ATOM 151 N LYS A 11 7.437 -2.821 -0.432 1.00 0.00 N ATOM 152 CA LYS A 11 8.526 -2.082 0.304 1.00 0.00 C ATOM 153 C LYS A 11 9.243 -1.148 -0.696 1.00 0.00 C ATOM 154 O LYS A 11 9.410 0.032 -0.433 1.00 0.00 O ATOM 155 CB LYS A 11 9.523 -3.092 0.916 1.00 0.00 C ATOM 156 CG LYS A 11 10.690 -2.361 1.613 1.00 0.00 C ATOM 157 CD LYS A 11 10.402 -2.184 3.116 1.00 0.00 C ATOM 158 CE LYS A 11 9.349 -1.085 3.352 1.00 0.00 C ATOM 159 NZ LYS A 11 9.823 0.235 2.827 1.00 0.00 N ATOM 0 H LYS A 11 7.581 -3.828 -0.509 1.00 0.00 H new ATOM 0 HA LYS A 11 8.101 -1.491 1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.007 -3.729 1.634 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.912 -3.744 0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.612 -2.927 1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.844 -1.386 1.150 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.049 -3.126 3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.324 -1.928 3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.415 -1.361 2.863 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.138 -1.002 4.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.768 0.949 3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.808 0.147 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.223 0.527 2.030 1.00 0.00 H new ATOM 173 N HIS A 12 9.624 -1.675 -1.847 1.00 0.00 N ATOM 174 CA HIS A 12 10.290 -0.848 -2.912 1.00 0.00 C ATOM 175 C HIS A 12 9.418 -0.870 -4.145 1.00 0.00 C ATOM 176 O HIS A 12 8.769 -1.868 -4.428 1.00 0.00 O ATOM 177 CB HIS A 12 11.712 -1.367 -3.233 1.00 0.00 C ATOM 178 CG HIS A 12 11.722 -2.872 -3.435 1.00 0.00 C ATOM 179 ND1 HIS A 12 11.035 -3.694 -4.300 1.00 0.00 N flip ATOM 180 CD2 HIS A 12 12.520 -3.710 -2.675 1.00 0.00 C flip ATOM 181 CE1 HIS A 12 11.403 -5.017 -4.080 1.00 0.00 C flip ATOM 182 NE2 HIS A 12 12.299 -4.971 -3.092 1.00 0.00 N flip ATOM 0 H HIS A 12 9.498 -2.657 -2.093 1.00 0.00 H new ATOM 0 HA HIS A 12 10.405 0.175 -2.553 1.00 0.00 H new ATOM 0 HB2 HIS A 12 12.086 -0.876 -4.131 1.00 0.00 H new ATOM 0 HB3 HIS A 12 12.389 -1.103 -2.420 1.00 0.00 H new ATOM 0 HD1 HIS A 12 10.359 -3.380 -4.996 1.00 0.00 H new ATOM 0 HD2 HIS A 12 13.197 -3.407 -1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 12 11.041 -5.893 -4.597 1.00 0.00 H new ATOM 190 N LEU A 13 9.340 0.240 -4.854 1.00 0.00 N ATOM 191 CA LEU A 13 8.431 0.260 -6.019 1.00 0.00 C ATOM 192 C LEU A 13 8.841 1.189 -7.153 1.00 0.00 C ATOM 193 O LEU A 13 9.715 2.032 -7.038 1.00 0.00 O ATOM 194 CB LEU A 13 7.039 0.649 -5.512 1.00 0.00 C ATOM 195 CG LEU A 13 6.185 -0.591 -5.606 1.00 0.00 C ATOM 196 CD1 LEU A 13 6.004 -1.231 -4.230 1.00 0.00 C ATOM 197 CD2 LEU A 13 4.833 -0.251 -6.185 1.00 0.00 C ATOM 0 H LEU A 13 9.856 1.101 -4.672 1.00 0.00 H new ATOM 0 HA LEU A 13 8.460 -0.737 -6.458 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.087 1.009 -4.484 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.619 1.455 -6.113 1.00 0.00 H new ATOM 0 HG LEU A 13 6.691 -1.301 -6.260 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.385 -2.123 -4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.978 -1.506 -3.825 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.520 -0.521 -3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.226 -1.154 -6.248 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.335 0.477 -5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.960 0.171 -7.182 1.00 0.00 H new ATOM 209 N ASN A 14 8.141 1.010 -8.252 1.00 0.00 N ATOM 210 CA ASN A 14 8.337 1.818 -9.483 1.00 0.00 C ATOM 211 C ASN A 14 6.950 2.343 -9.898 1.00 0.00 C ATOM 212 O ASN A 14 5.982 1.641 -9.733 1.00 0.00 O ATOM 213 CB ASN A 14 8.959 0.952 -10.604 1.00 0.00 C ATOM 214 CG ASN A 14 8.191 -0.376 -10.748 1.00 0.00 C ATOM 215 OD1 ASN A 14 7.377 -0.519 -11.633 1.00 0.00 O ATOM 216 ND2 ASN A 14 8.418 -1.354 -9.905 1.00 0.00 N ATOM 0 H ASN A 14 7.412 0.302 -8.339 1.00 0.00 H new ATOM 0 HA ASN A 14 9.022 2.647 -9.303 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.936 1.497 -11.548 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.006 0.751 -10.378 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.909 -2.233 -9.995 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.103 -1.235 -9.159 1.00 0.00 H new ATOM 223 N SER A 15 6.848 3.578 -10.368 1.00 0.00 N ATOM 224 CA SER A 15 5.507 4.222 -10.742 1.00 0.00 C ATOM 225 C SER A 15 4.456 3.246 -11.313 1.00 0.00 C ATOM 226 O SER A 15 3.322 3.279 -10.870 1.00 0.00 O ATOM 227 CB SER A 15 5.749 5.339 -11.757 1.00 0.00 C ATOM 228 OG SER A 15 6.312 6.463 -11.089 1.00 0.00 O ATOM 0 H SER A 15 7.652 4.188 -10.515 1.00 0.00 H new ATOM 0 HA SER A 15 5.091 4.602 -9.809 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.421 4.994 -12.543 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.812 5.619 -12.239 1.00 0.00 H new ATOM 0 HG SER A 15 6.471 7.182 -11.736 1.00 0.00 H new ATOM 234 N MET A 16 4.799 2.393 -12.270 1.00 0.00 N ATOM 235 CA MET A 16 3.768 1.437 -12.839 1.00 0.00 C ATOM 236 C MET A 16 3.556 0.176 -11.940 1.00 0.00 C ATOM 237 O MET A 16 2.783 -0.702 -12.292 1.00 0.00 O ATOM 238 CB MET A 16 4.155 1.018 -14.275 1.00 0.00 C ATOM 239 CG MET A 16 5.505 0.279 -14.291 1.00 0.00 C ATOM 240 SD MET A 16 5.306 -1.336 -15.090 1.00 0.00 S ATOM 241 CE MET A 16 5.258 -2.349 -13.589 1.00 0.00 C ATOM 0 H MET A 16 5.732 2.318 -12.676 1.00 0.00 H new ATOM 0 HA MET A 16 2.819 1.972 -12.864 1.00 0.00 H new ATOM 0 HB2 MET A 16 3.380 0.375 -14.691 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.212 1.901 -14.912 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.248 0.871 -14.825 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.872 0.149 -13.273 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.067 -3.079 -13.617 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.376 -1.709 -12.714 1.00 0.00 H new ATOM 0 HE3 MET A 16 4.302 -2.869 -13.532 1.00 0.00 H new ATOM 251 N GLU A 17 4.156 0.121 -10.762 1.00 0.00 N ATOM 252 CA GLU A 17 3.915 -1.005 -9.808 1.00 0.00 C ATOM 253 C GLU A 17 3.012 -0.437 -8.694 1.00 0.00 C ATOM 254 O GLU A 17 2.139 -1.113 -8.206 1.00 0.00 O ATOM 255 CB GLU A 17 5.243 -1.512 -9.231 1.00 0.00 C ATOM 256 CG GLU A 17 5.041 -2.900 -8.604 1.00 0.00 C ATOM 257 CD GLU A 17 6.391 -3.491 -8.178 1.00 0.00 C ATOM 258 OE1 GLU A 17 7.109 -3.965 -9.044 1.00 0.00 O ATOM 259 OE2 GLU A 17 6.681 -3.469 -6.994 1.00 0.00 O ATOM 0 H GLU A 17 4.812 0.825 -10.424 1.00 0.00 H new ATOM 0 HA GLU A 17 3.441 -1.853 -10.302 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.996 -1.564 -10.018 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.614 -0.814 -8.480 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.380 -2.824 -7.740 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.555 -3.563 -9.320 1.00 0.00 H new ATOM 266 N ARG A 18 3.209 0.841 -8.348 1.00 0.00 N ATOM 267 CA ARG A 18 2.390 1.568 -7.330 1.00 0.00 C ATOM 268 C ARG A 18 0.957 1.628 -7.818 1.00 0.00 C ATOM 269 O ARG A 18 0.037 1.409 -7.088 1.00 0.00 O ATOM 270 CB ARG A 18 2.907 3.001 -7.266 1.00 0.00 C ATOM 271 CG ARG A 18 4.235 3.062 -6.539 1.00 0.00 C ATOM 272 CD ARG A 18 5.327 3.259 -7.564 1.00 0.00 C ATOM 273 NE ARG A 18 6.154 4.453 -7.201 1.00 0.00 N ATOM 274 CZ ARG A 18 7.394 4.310 -6.809 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.654 3.803 -5.628 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.370 4.692 -7.594 1.00 0.00 N ATOM 0 H ARG A 18 3.943 1.417 -8.761 1.00 0.00 H new ATOM 0 HA ARG A 18 2.449 1.071 -6.362 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.021 3.397 -8.275 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.179 3.633 -6.757 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.237 3.881 -5.820 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.403 2.143 -5.977 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.957 2.371 -7.613 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.890 3.395 -8.553 1.00 0.00 H new ATOM 0 HE ARG A 18 5.747 5.386 -7.260 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.889 3.520 -5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.621 3.692 -5.322 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.162 5.099 -8.506 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.339 4.583 -7.294 1.00 0.00 H new ATOM 290 N VAL A 19 0.811 1.943 -9.073 1.00 0.00 N ATOM 291 CA VAL A 19 -0.520 2.046 -9.746 1.00 0.00 C ATOM 292 C VAL A 19 -1.368 0.760 -9.478 1.00 0.00 C ATOM 293 O VAL A 19 -2.512 0.857 -9.073 1.00 0.00 O ATOM 294 CB VAL A 19 -0.275 2.288 -11.268 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.862 1.405 -11.761 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.544 2.014 -12.089 1.00 0.00 C ATOM 0 H VAL A 19 1.597 2.143 -9.691 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.093 2.882 -9.344 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.005 3.335 -11.402 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.025 1.581 -12.824 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.772 1.642 -11.210 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.604 0.358 -11.602 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.340 2.192 -13.145 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.852 0.978 -11.948 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.342 2.678 -11.757 1.00 0.00 H new ATOM 306 N GLU A 20 -0.794 -0.424 -9.651 1.00 0.00 N ATOM 307 CA GLU A 20 -1.530 -1.715 -9.362 1.00 0.00 C ATOM 308 C GLU A 20 -1.463 -1.992 -7.848 1.00 0.00 C ATOM 309 O GLU A 20 -2.414 -2.477 -7.258 1.00 0.00 O ATOM 310 CB GLU A 20 -0.867 -2.866 -10.132 1.00 0.00 C ATOM 311 CG GLU A 20 -1.563 -3.066 -11.492 1.00 0.00 C ATOM 312 CD GLU A 20 -1.420 -1.812 -12.371 1.00 0.00 C ATOM 313 OE1 GLU A 20 -0.307 -1.504 -12.768 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.432 -1.185 -12.632 1.00 0.00 O ATOM 0 H GLU A 20 0.162 -0.550 -9.983 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.570 -1.632 -9.676 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.190 -2.650 -10.285 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.923 -3.784 -9.548 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.130 -3.925 -12.004 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.619 -3.287 -11.336 1.00 0.00 H new ATOM 321 N TRP A 21 -0.350 -1.627 -7.223 1.00 0.00 N ATOM 322 CA TRP A 21 -0.158 -1.771 -5.745 1.00 0.00 C ATOM 323 C TRP A 21 -1.252 -0.999 -5.024 1.00 0.00 C ATOM 324 O TRP A 21 -1.728 -1.415 -3.992 1.00 0.00 O ATOM 325 CB TRP A 21 1.171 -1.098 -5.379 1.00 0.00 C ATOM 326 CG TRP A 21 1.547 -1.296 -3.942 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.218 -2.353 -3.174 1.00 0.00 C ATOM 328 CD2 TRP A 21 2.318 -0.403 -3.097 1.00 0.00 C ATOM 329 NE1 TRP A 21 1.775 -2.184 -1.924 1.00 0.00 N ATOM 330 CE2 TRP A 21 2.457 -0.994 -1.824 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.915 0.846 -3.318 1.00 0.00 C ATOM 332 CZ2 TRP A 21 3.166 -0.368 -0.802 1.00 0.00 C ATOM 333 CZ3 TRP A 21 3.625 1.481 -2.293 1.00 0.00 C ATOM 334 CH2 TRP A 21 3.751 0.875 -1.038 1.00 0.00 C ATOM 0 H TRP A 21 0.454 -1.223 -7.704 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.177 -2.825 -5.468 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.962 -1.496 -6.015 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.102 -0.030 -5.588 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.617 -3.194 -3.486 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.691 -2.860 -1.165 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.826 1.320 -4.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 3.262 -0.841 0.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.079 2.445 -2.472 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.302 1.370 -0.252 1.00 0.00 H new ATOM 345 N LEU A 22 -1.599 0.155 -5.564 1.00 0.00 N ATOM 346 CA LEU A 22 -2.606 1.028 -4.943 1.00 0.00 C ATOM 347 C LEU A 22 -3.953 0.284 -4.830 1.00 0.00 C ATOM 348 O LEU A 22 -4.655 0.410 -3.840 1.00 0.00 O ATOM 349 CB LEU A 22 -2.692 2.375 -5.748 1.00 0.00 C ATOM 350 CG LEU A 22 -3.919 2.455 -6.685 1.00 0.00 C ATOM 351 CD1 LEU A 22 -5.159 2.915 -5.903 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.631 3.466 -7.801 1.00 0.00 C ATOM 0 H LEU A 22 -1.204 0.519 -6.431 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.319 1.287 -3.924 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.726 3.208 -5.045 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.784 2.494 -6.340 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.109 1.468 -7.106 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.015 2.967 -6.576 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.369 2.205 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.974 3.900 -5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.492 3.528 -8.467 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.439 4.446 -7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.757 3.144 -8.367 1.00 0.00 H new ATOM 364 N ARG A 23 -4.275 -0.520 -5.829 1.00 0.00 N ATOM 365 CA ARG A 23 -5.526 -1.339 -5.821 1.00 0.00 C ATOM 366 C ARG A 23 -5.487 -2.285 -4.601 1.00 0.00 C ATOM 367 O ARG A 23 -6.404 -2.303 -3.797 1.00 0.00 O ATOM 368 CB ARG A 23 -5.554 -2.159 -7.117 1.00 0.00 C ATOM 369 CG ARG A 23 -6.910 -2.029 -7.813 1.00 0.00 C ATOM 370 CD ARG A 23 -6.800 -2.583 -9.240 1.00 0.00 C ATOM 371 NE ARG A 23 -6.589 -1.458 -10.204 1.00 0.00 N ATOM 372 CZ ARG A 23 -5.461 -1.353 -10.863 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.224 -2.140 -11.884 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.576 -0.461 -10.499 1.00 0.00 N ATOM 0 H ARG A 23 -3.704 -0.639 -6.665 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.413 -0.709 -5.758 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.763 -1.818 -7.785 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.354 -3.207 -6.894 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.672 -2.574 -7.256 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.220 -0.984 -7.839 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.972 -3.289 -9.303 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.706 -3.131 -9.498 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.327 -0.769 -10.349 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.917 -2.833 -12.165 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.346 -2.059 -12.397 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.765 0.150 -9.704 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.697 -0.377 -11.010 1.00 0.00 H new ATOM 388 N LYS A 24 -4.400 -3.038 -4.455 1.00 0.00 N ATOM 389 CA LYS A 24 -4.240 -3.971 -3.285 1.00 0.00 C ATOM 390 C LYS A 24 -4.119 -3.160 -1.979 1.00 0.00 C ATOM 391 O LYS A 24 -4.688 -3.541 -0.977 1.00 0.00 O ATOM 392 CB LYS A 24 -2.979 -4.837 -3.478 1.00 0.00 C ATOM 393 CG LYS A 24 -3.381 -6.315 -3.630 1.00 0.00 C ATOM 394 CD LYS A 24 -2.837 -7.148 -2.454 1.00 0.00 C ATOM 395 CE LYS A 24 -3.459 -6.690 -1.123 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.895 -7.099 -1.044 1.00 0.00 N ATOM 0 H LYS A 24 -3.615 -3.040 -5.107 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.115 -4.618 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.431 -4.507 -4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.311 -4.718 -2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.467 -6.400 -3.671 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.995 -6.708 -4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.056 -8.203 -2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.752 -7.051 -2.406 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.906 -7.122 -0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.378 -5.607 -1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.306 -6.752 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.416 -6.694 -1.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.963 -8.136 -1.075 1.00 0.00 H new ATOM 410 N LYS A 25 -3.396 -2.041 -2.002 1.00 0.00 N ATOM 411 CA LYS A 25 -3.229 -1.160 -0.785 1.00 0.00 C ATOM 412 C LYS A 25 -4.608 -0.764 -0.224 1.00 0.00 C ATOM 413 O LYS A 25 -4.806 -0.770 0.982 1.00 0.00 O ATOM 414 CB LYS A 25 -2.443 0.109 -1.166 1.00 0.00 C ATOM 415 CG LYS A 25 -0.930 -0.173 -1.132 1.00 0.00 C ATOM 416 CD LYS A 25 -0.340 0.312 0.202 1.00 0.00 C ATOM 417 CE LYS A 25 0.301 -0.860 0.961 1.00 0.00 C ATOM 418 NZ LYS A 25 -0.747 -1.681 1.644 1.00 0.00 N ATOM 0 H LYS A 25 -2.909 -1.701 -2.831 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.680 -1.712 -0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.736 0.442 -2.162 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.685 0.917 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.747 -1.241 -1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.438 0.332 -1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.406 1.085 0.018 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.123 0.763 0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.865 -1.484 0.268 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.010 -0.480 1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.339 -2.135 2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.537 -1.068 1.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.095 -2.412 0.991 1.00 0.00 H new ATOM 432 N LEU A 26 -5.568 -0.462 -1.095 1.00 0.00 N ATOM 433 CA LEU A 26 -6.956 -0.115 -0.631 1.00 0.00 C ATOM 434 C LEU A 26 -7.573 -1.356 0.051 1.00 0.00 C ATOM 435 O LEU A 26 -8.199 -1.242 1.080 1.00 0.00 O ATOM 436 CB LEU A 26 -7.821 0.309 -1.831 1.00 0.00 C ATOM 437 CG LEU A 26 -9.076 1.051 -1.341 1.00 0.00 C ATOM 438 CD1 LEU A 26 -8.740 2.520 -1.065 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.165 0.973 -2.415 1.00 0.00 C ATOM 0 H LEU A 26 -5.440 -0.444 -2.107 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.914 0.714 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.245 0.953 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.110 -0.569 -2.409 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.431 0.585 -0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.634 3.039 -0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.966 2.579 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.380 2.989 -1.981 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.055 1.498 -2.069 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.804 1.436 -3.333 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.412 -0.071 -2.608 1.00 0.00 H new ATOM 451 N GLN A 27 -7.357 -2.539 -0.507 1.00 0.00 N ATOM 452 CA GLN A 27 -7.884 -3.810 0.114 1.00 0.00 C ATOM 453 C GLN A 27 -7.134 -4.112 1.439 1.00 0.00 C ATOM 454 O GLN A 27 -7.682 -4.747 2.322 1.00 0.00 O ATOM 455 CB GLN A 27 -7.659 -4.993 -0.845 1.00 0.00 C ATOM 456 CG GLN A 27 -8.461 -4.808 -2.145 1.00 0.00 C ATOM 457 CD GLN A 27 -7.673 -5.379 -3.340 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.015 -6.397 -3.228 1.00 0.00 O ATOM 459 NE2 GLN A 27 -7.712 -4.765 -4.491 1.00 0.00 N ATOM 0 H GLN A 27 -6.834 -2.676 -1.372 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.948 -3.678 0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.598 -5.081 -1.077 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.957 -5.922 -0.359 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.425 -5.311 -2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.666 -3.750 -2.307 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.260 -3.911 -4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.194 -5.139 -5.286 1.00 0.00 H new ATOM 468 N ASP A 28 -5.881 -3.677 1.565 1.00 0.00 N ATOM 469 CA ASP A 28 -5.070 -3.944 2.804 1.00 0.00 C ATOM 470 C ASP A 28 -5.586 -3.134 4.009 1.00 0.00 C ATOM 471 O ASP A 28 -5.772 -3.691 5.079 1.00 0.00 O ATOM 472 CB ASP A 28 -3.592 -3.561 2.559 1.00 0.00 C ATOM 473 CG ASP A 28 -2.923 -4.531 1.574 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.964 -5.727 1.814 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.359 -4.054 0.605 1.00 0.00 O ATOM 0 H ASP A 28 -5.390 -3.143 0.848 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.162 -5.007 3.027 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.537 -2.545 2.167 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.050 -3.568 3.505 1.00 0.00 H new ATOM 480 N VAL A 29 -5.773 -1.828 3.862 1.00 0.00 N ATOM 481 CA VAL A 29 -6.226 -0.984 5.034 1.00 0.00 C ATOM 482 C VAL A 29 -7.527 -0.201 4.751 1.00 0.00 C ATOM 483 O VAL A 29 -8.315 -0.035 5.662 1.00 0.00 O ATOM 484 CB VAL A 29 -5.109 -0.028 5.454 1.00 0.00 C ATOM 485 CG1 VAL A 29 -3.882 -0.833 5.898 1.00 0.00 C ATOM 486 CG2 VAL A 29 -4.723 0.912 4.299 1.00 0.00 C ATOM 0 H VAL A 29 -5.633 -1.317 2.991 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.450 -1.671 5.850 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.470 0.580 6.283 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.087 -0.150 6.197 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.150 -1.469 6.742 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.535 -1.453 5.072 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.927 1.581 4.625 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.377 0.322 3.450 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.592 1.500 4.002 1.00 0.00 H new ATOM 496 N HIS A 30 -7.780 0.228 3.504 1.00 0.00 N ATOM 497 CA HIS A 30 -9.069 0.961 3.122 1.00 0.00 C ATOM 498 C HIS A 30 -9.411 2.084 4.149 1.00 0.00 C ATOM 499 O HIS A 30 -8.865 3.170 4.057 1.00 0.00 O ATOM 500 CB HIS A 30 -10.275 -0.046 2.912 1.00 0.00 C ATOM 501 CG HIS A 30 -10.143 -1.286 3.786 1.00 0.00 C ATOM 502 ND1 HIS A 30 -9.097 -2.183 3.619 1.00 0.00 N ATOM 503 CD2 HIS A 30 -10.789 -1.681 4.930 1.00 0.00 C ATOM 504 CE1 HIS A 30 -9.111 -3.029 4.655 1.00 0.00 C ATOM 505 NE2 HIS A 30 -10.133 -2.780 5.481 1.00 0.00 N ATOM 0 H HIS A 30 -7.135 0.097 2.725 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.898 1.449 2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -11.213 0.460 3.140 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -10.320 -0.344 1.865 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.435 -2.195 2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -11.671 -1.212 5.341 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.387 -3.816 4.806 1.00 0.00 H new ATOM 513 N ASN A 31 -10.281 1.831 5.122 1.00 0.00 N ATOM 514 CA ASN A 31 -10.635 2.871 6.151 1.00 0.00 C ATOM 515 C ASN A 31 -9.889 2.569 7.457 1.00 0.00 C ATOM 516 O ASN A 31 -9.255 3.454 7.982 1.00 0.00 O ATOM 517 CB ASN A 31 -12.155 2.864 6.391 1.00 0.00 C ATOM 518 CG ASN A 31 -12.559 4.064 7.262 1.00 0.00 C ATOM 519 OD1 ASN A 31 -12.473 5.196 6.833 1.00 0.00 O ATOM 520 ND2 ASN A 31 -13.002 3.864 8.474 1.00 0.00 N ATOM 0 H ASN A 31 -10.760 0.939 5.241 1.00 0.00 H new ATOM 0 HA ASN A 31 -10.341 3.858 5.793 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -12.682 2.904 5.437 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.449 1.935 6.879 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.274 4.657 9.055 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -13.076 2.915 8.840 1.00 0.00 H new ATOM 527 N PHE A 32 -9.962 1.326 7.964 1.00 0.00 N ATOM 528 CA PHE A 32 -9.257 0.887 9.251 1.00 0.00 C ATOM 529 C PHE A 32 -9.275 1.964 10.370 1.00 0.00 C ATOM 530 O PHE A 32 -8.358 2.033 11.177 1.00 0.00 O ATOM 531 CB PHE A 32 -7.805 0.414 8.917 1.00 0.00 C ATOM 532 CG PHE A 32 -6.839 1.546 8.528 1.00 0.00 C ATOM 533 CD1 PHE A 32 -6.902 2.148 7.260 1.00 0.00 C ATOM 534 CD2 PHE A 32 -5.839 1.948 9.422 1.00 0.00 C ATOM 535 CE1 PHE A 32 -5.991 3.141 6.900 1.00 0.00 C ATOM 536 CE2 PHE A 32 -4.920 2.937 9.054 1.00 0.00 C ATOM 537 CZ PHE A 32 -4.997 3.534 7.795 1.00 0.00 C ATOM 0 H PHE A 32 -10.498 0.579 7.522 1.00 0.00 H new ATOM 0 HA PHE A 32 -9.821 0.050 9.663 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -7.400 -0.111 9.782 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.850 -0.305 8.099 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.662 1.839 6.558 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -5.777 1.493 10.399 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.056 3.606 5.927 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.149 3.239 9.747 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.288 4.299 7.515 1.00 0.00 H new ATOM 547 N VAL A 33 -10.308 2.821 10.406 1.00 0.00 N ATOM 548 CA VAL A 33 -10.392 3.935 11.425 1.00 0.00 C ATOM 549 C VAL A 33 -9.112 4.822 11.313 1.00 0.00 C ATOM 550 O VAL A 33 -8.778 5.549 12.236 1.00 0.00 O ATOM 551 CB VAL A 33 -10.532 3.351 12.861 1.00 0.00 C ATOM 552 CG1 VAL A 33 -11.031 4.439 13.823 1.00 0.00 C ATOM 553 CG2 VAL A 33 -11.540 2.190 12.877 1.00 0.00 C ATOM 0 H VAL A 33 -11.097 2.784 9.761 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.273 4.545 11.226 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.553 2.990 13.175 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.126 4.022 14.826 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -10.319 5.265 13.839 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -12.002 4.804 13.488 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -11.624 1.795 13.889 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -12.514 2.549 12.546 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.197 1.401 12.207 1.00 0.00 H new ATOM 563 N ALA A 34 -8.393 4.742 10.173 1.00 0.00 N ATOM 564 CA ALA A 34 -7.132 5.505 9.942 1.00 0.00 C ATOM 565 C ALA A 34 -6.206 5.394 11.184 1.00 0.00 C ATOM 566 O ALA A 34 -5.583 6.354 11.613 1.00 0.00 O ATOM 567 CB ALA A 34 -7.511 6.934 9.593 1.00 0.00 C ATOM 0 H ALA A 34 -8.662 4.152 9.386 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.560 5.094 9.110 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.607 7.518 9.418 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.125 6.938 8.693 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -8.073 7.373 10.417 1.00 0.00 H new ATOM 573 N LEU A 35 -6.147 4.195 11.755 1.00 0.00 N ATOM 574 CA LEU A 35 -5.321 3.921 12.968 1.00 0.00 C ATOM 575 C LEU A 35 -3.928 3.406 12.543 1.00 0.00 C ATOM 576 O LEU A 35 -3.835 2.288 12.046 1.00 0.00 O ATOM 577 CB LEU A 35 -6.064 2.867 13.821 1.00 0.00 C ATOM 578 CG LEU A 35 -5.551 2.895 15.270 1.00 0.00 C ATOM 579 CD1 LEU A 35 -6.693 2.538 16.226 1.00 0.00 C ATOM 580 CD2 LEU A 35 -4.414 1.879 15.438 1.00 0.00 C ATOM 581 OXT LEU A 35 -2.975 4.144 12.721 1.00 0.00 O ATOM 0 H LEU A 35 -6.657 3.382 11.409 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.177 4.829 13.553 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.136 3.065 13.804 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.916 1.875 13.395 1.00 0.00 H new ATOM 0 HG LEU A 35 -5.181 3.895 15.498 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.328 2.558 17.253 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.501 3.261 16.114 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.064 1.540 15.993 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.054 1.903 16.467 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.782 0.880 15.205 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.597 2.132 14.762 1.00 0.00 H new TER 593 LEU A 35