USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 293 hydrogens (31 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 8 NLE HN2 : A 8 NLE N : A 7 LEU C :(H bumps) USER MOD NoAdj-H: A 8 NLE H : A 8 NLE N : A 7 LEU C :(H bumps) USER MOD NoAdj-H: A 13 ORN HE2 : A 13 ORN NE : A 17 GLU CD :(H bumps) USER MOD NoAdj-H: A 13 ORN HE1 : A 13 ORN NE : A 17 GLU CD :(H bumps) USER MOD NoAdj-H: A 13 ORN H : A 13 ORN N : A 12 GLY C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot -143:sc= 0.935 USER MOD Set 1.2: A 6 GLN : amide:sc= 0.7 K(o=1.6,f=-7.4!) USER MOD Single : A 1 SER N :NH3+ -155:sc= 0.15 (180deg=0.00637) USER MOD Single : A 1 SER OG : rot 59:sc= 0.0729 USER MOD Single : A 9 HIS : no HD1:sc= -0.913 K(o=-0.91,f=-2.4!) USER MOD Single : A 10 ASN : amide:sc= -1.58 K(o=-1.6,f=-0.17) USER MOD Single : A 14 HIS : no HD1:sc= -1.03 X(o=-1,f=-1.3) USER MOD Single : A 16 ASN : amide:sc= -0.276 K(o=-0.28,f=-2.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -4.78 K(o=-4.8,f=-10!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.996 X(o=-1,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.569 9.116 -4.092 1.00 0.00 N ATOM 2 CA SER A 1 -1.067 8.954 -5.485 1.00 0.00 C ATOM 3 C SER A 1 0.182 9.816 -5.679 1.00 0.00 C ATOM 4 O SER A 1 0.182 10.765 -6.438 1.00 0.00 O ATOM 5 CB SER A 1 -2.150 9.394 -6.472 1.00 0.00 C ATOM 6 OG SER A 1 -2.737 10.605 -6.015 1.00 0.00 O ATOM 0 H1 SER A 1 -2.112 8.272 -3.818 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.764 9.235 -3.444 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.182 9.954 -4.039 1.00 0.00 H new ATOM 0 HA SER A 1 -0.818 7.908 -5.663 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.719 9.536 -7.463 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.911 8.619 -6.564 1.00 0.00 H new ATOM 0 HG SER A 1 -2.045 11.294 -5.936 1.00 0.00 H new ATOM 14 N VAL A 2 1.248 9.493 -4.999 1.00 0.00 N ATOM 15 CA VAL A 2 2.497 10.293 -5.143 1.00 0.00 C ATOM 16 C VAL A 2 3.620 9.379 -5.651 1.00 0.00 C ATOM 17 O VAL A 2 3.530 8.169 -5.586 1.00 0.00 O ATOM 18 CB VAL A 2 2.850 10.923 -3.778 1.00 0.00 C ATOM 19 CG1 VAL A 2 4.355 10.842 -3.490 1.00 0.00 C ATOM 20 CG2 VAL A 2 2.427 12.393 -3.785 1.00 0.00 C ATOM 0 H VAL A 2 1.308 8.709 -4.349 1.00 0.00 H new ATOM 0 HA VAL A 2 2.361 11.098 -5.865 1.00 0.00 H new ATOM 0 HB VAL A 2 2.323 10.369 -3.001 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.565 11.295 -2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.667 9.798 -3.477 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.903 11.375 -4.267 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.672 12.847 -2.825 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.954 12.920 -4.580 1.00 0.00 H new ATOM 0 HG23 VAL A 2 1.352 12.462 -3.955 1.00 0.00 H new ATOM 30 N SER A 3 4.672 9.955 -6.163 1.00 0.00 N ATOM 31 CA SER A 3 5.802 9.135 -6.688 1.00 0.00 C ATOM 32 C SER A 3 6.772 8.798 -5.555 1.00 0.00 C ATOM 33 O SER A 3 7.975 8.822 -5.725 1.00 0.00 O ATOM 34 CB SER A 3 6.548 9.933 -7.747 1.00 0.00 C ATOM 35 OG SER A 3 6.956 9.063 -8.795 1.00 0.00 O ATOM 0 H SER A 3 4.799 10.964 -6.241 1.00 0.00 H new ATOM 0 HA SER A 3 5.406 8.214 -7.116 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.907 10.721 -8.143 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.417 10.421 -7.305 1.00 0.00 H new ATOM 0 HG SER A 3 7.840 9.334 -9.120 1.00 0.00 H new ATOM 41 N GLU A 4 6.260 8.488 -4.404 1.00 0.00 N ATOM 42 CA GLU A 4 7.147 8.152 -3.255 1.00 0.00 C ATOM 43 C GLU A 4 7.975 6.910 -3.591 1.00 0.00 C ATOM 44 O GLU A 4 9.164 6.861 -3.347 1.00 0.00 O ATOM 45 CB GLU A 4 6.295 7.878 -2.015 1.00 0.00 C ATOM 46 CG GLU A 4 7.003 8.434 -0.778 1.00 0.00 C ATOM 47 CD GLU A 4 7.685 7.292 -0.024 1.00 0.00 C ATOM 48 OE1 GLU A 4 8.483 6.600 -0.634 1.00 0.00 O ATOM 49 OE2 GLU A 4 7.398 7.129 1.151 1.00 0.00 O ATOM 0 H GLU A 4 5.260 8.451 -4.204 1.00 0.00 H new ATOM 0 HA GLU A 4 7.816 8.990 -3.058 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.314 8.341 -2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.131 6.806 -1.903 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.740 9.181 -1.073 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.284 8.935 -0.129 1.00 0.00 H new ATOM 56 N ILE A 5 7.357 5.904 -4.147 1.00 0.00 N ATOM 57 CA ILE A 5 8.111 4.666 -4.495 1.00 0.00 C ATOM 58 C ILE A 5 8.754 4.830 -5.874 1.00 0.00 C ATOM 59 O ILE A 5 8.397 4.159 -6.822 1.00 0.00 O ATOM 60 CB ILE A 5 7.152 3.474 -4.517 1.00 0.00 C ATOM 61 CG1 ILE A 5 6.192 3.573 -3.329 1.00 0.00 C ATOM 62 CG2 ILE A 5 7.951 2.173 -4.418 1.00 0.00 C ATOM 63 CD1 ILE A 5 4.857 4.154 -3.798 1.00 0.00 C ATOM 0 H ILE A 5 6.363 5.886 -4.375 1.00 0.00 H new ATOM 0 HA ILE A 5 8.888 4.493 -3.751 1.00 0.00 H new ATOM 0 HB ILE A 5 6.584 3.481 -5.447 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.037 2.587 -2.890 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.622 4.204 -2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.267 1.324 -4.434 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.637 2.102 -5.262 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.519 2.165 -3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.173 4.224 -2.952 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.019 5.147 -4.217 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.425 3.505 -4.560 1.00 0.00 H new ATOM 75 N GLN A 6 9.704 5.716 -5.990 1.00 0.00 N ATOM 76 CA GLN A 6 10.378 5.927 -7.303 1.00 0.00 C ATOM 77 C GLN A 6 11.739 6.574 -7.059 1.00 0.00 C ATOM 78 O GLN A 6 12.753 6.103 -7.536 1.00 0.00 O ATOM 79 CB GLN A 6 9.519 6.840 -8.181 1.00 0.00 C ATOM 80 CG GLN A 6 10.067 6.845 -9.609 1.00 0.00 C ATOM 81 CD GLN A 6 9.351 7.923 -10.426 1.00 0.00 C ATOM 82 OE1 GLN A 6 9.057 8.988 -9.921 1.00 0.00 O ATOM 83 NE2 GLN A 6 9.057 7.691 -11.676 1.00 0.00 N ATOM 0 H GLN A 6 10.044 6.305 -5.230 1.00 0.00 H new ATOM 0 HA GLN A 6 10.510 4.972 -7.811 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.485 6.495 -8.179 1.00 0.00 H new ATOM 0 HB3 GLN A 6 9.518 7.853 -7.778 1.00 0.00 H new ATOM 0 HG2 GLN A 6 11.140 7.035 -9.597 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.921 5.868 -10.069 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.304 6.797 -12.100 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.581 8.404 -12.229 1.00 0.00 H new ATOM 92 N LEU A 7 11.781 7.638 -6.303 1.00 0.00 N ATOM 93 CA LEU A 7 13.092 8.280 -6.022 1.00 0.00 C ATOM 94 C LEU A 7 13.872 7.398 -5.055 1.00 0.00 C ATOM 95 O LEU A 7 15.038 7.611 -4.788 1.00 0.00 O ATOM 96 CB LEU A 7 12.880 9.669 -5.420 1.00 0.00 C ATOM 97 CG LEU A 7 12.942 10.715 -6.534 1.00 0.00 C ATOM 98 CD1 LEU A 7 14.269 10.584 -7.284 1.00 0.00 C ATOM 99 CD2 LEU A 7 11.784 10.489 -7.509 1.00 0.00 C ATOM 0 H LEU A 7 10.971 8.085 -5.873 1.00 0.00 H new ATOM 0 HA LEU A 7 13.654 8.393 -6.949 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.916 9.716 -4.914 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.644 9.874 -4.670 1.00 0.00 H new ATOM 0 HG LEU A 7 12.866 11.712 -6.100 1.00 0.00 H new ATOM 0 HD11 LEU A 7 14.313 11.329 -8.078 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.096 10.742 -6.591 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.345 9.587 -7.718 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.827 11.234 -8.304 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.862 9.492 -7.942 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.837 10.580 -6.977 1.00 0.00 H new HETATM 111 N NLE A 8 13.230 6.387 -4.559 1.00 0.00 N HETATM 112 CA NLE A 8 13.898 5.437 -3.634 1.00 0.00 C HETATM 113 C NLE A 8 14.548 4.346 -4.483 1.00 0.00 C HETATM 114 O NLE A 8 15.445 3.647 -4.054 1.00 0.00 O HETATM 115 CB NLE A 8 12.851 4.814 -2.706 1.00 0.00 C HETATM 116 CG NLE A 8 13.381 4.795 -1.272 1.00 0.00 C HETATM 117 CD NLE A 8 12.257 5.170 -0.303 1.00 0.00 C HETATM 118 CE NLE A 8 12.218 4.164 0.849 1.00 0.00 C HETATM 0 HG3 NLE A 8 13.768 3.805 -1.030 1.00 0.00 H new HETATM 0 HG2 NLE A 8 14.210 5.495 -1.171 1.00 0.00 H new HETATM 0 HE3 NLE A 8 12.037 3.165 0.453 1.00 0.00 H new HETATM 0 HE2 NLE A 8 13.172 4.178 1.377 1.00 0.00 H new HETATM 0 HE1 NLE A 8 11.417 4.432 1.539 1.00 0.00 H new HETATM 0 HD3 NLE A 8 12.417 6.176 0.084 1.00 0.00 H new HETATM 0 HD2 NLE A 8 11.300 5.178 -0.825 1.00 0.00 H new HETATM 0 HB3 NLE A 8 11.923 5.384 -2.754 1.00 0.00 H new HETATM 0 HB2 NLE A 8 12.619 3.800 -3.032 1.00 0.00 H new HETATM 0 HA NLE A 8 14.647 5.946 -3.028 1.00 0.00 H new ATOM 130 N HIS A 9 14.088 4.210 -5.699 1.00 0.00 N ATOM 131 CA HIS A 9 14.646 3.188 -6.620 1.00 0.00 C ATOM 132 C HIS A 9 16.031 3.652 -7.099 1.00 0.00 C ATOM 133 O HIS A 9 16.775 2.903 -7.701 1.00 0.00 O ATOM 134 CB HIS A 9 13.662 3.024 -7.802 1.00 0.00 C ATOM 135 CG HIS A 9 14.301 3.405 -9.117 1.00 0.00 C ATOM 136 ND1 HIS A 9 15.187 2.569 -9.779 1.00 0.00 N ATOM 137 CD2 HIS A 9 14.191 4.530 -9.898 1.00 0.00 C ATOM 138 CE1 HIS A 9 15.572 3.198 -10.906 1.00 0.00 C ATOM 139 NE2 HIS A 9 14.994 4.397 -11.027 1.00 0.00 N ATOM 0 H HIS A 9 13.337 4.775 -6.095 1.00 0.00 H new ATOM 0 HA HIS A 9 14.767 2.225 -6.124 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.319 1.990 -7.850 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.782 3.644 -7.632 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.575 5.387 -9.670 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.264 2.784 -11.625 1.00 0.00 H new ATOM 0 HE2 HIS A 9 15.115 5.070 -11.784 1.00 0.00 H new ATOM 147 N ASN A 10 16.373 4.884 -6.839 1.00 0.00 N ATOM 148 CA ASN A 10 17.699 5.403 -7.278 1.00 0.00 C ATOM 149 C ASN A 10 18.771 4.985 -6.271 1.00 0.00 C ATOM 150 O ASN A 10 19.904 4.728 -6.627 1.00 0.00 O ATOM 151 CB ASN A 10 17.644 6.930 -7.359 1.00 0.00 C ATOM 152 CG ASN A 10 16.649 7.349 -8.445 1.00 0.00 C ATOM 153 OD1 ASN A 10 17.041 7.804 -9.501 1.00 0.00 O ATOM 154 ND2 ASN A 10 15.368 7.215 -8.228 1.00 0.00 N ATOM 0 H ASN A 10 15.789 5.555 -6.340 1.00 0.00 H new ATOM 0 HA ASN A 10 17.944 4.993 -8.258 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.344 7.345 -6.397 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.633 7.329 -7.584 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.698 7.492 -8.945 1.00 0.00 H new ATOM 0 HD22 ASN A 10 15.038 6.833 -7.342 1.00 0.00 H new ATOM 161 N LEU A 11 18.422 4.915 -5.016 1.00 0.00 N ATOM 162 CA LEU A 11 19.419 4.513 -3.986 1.00 0.00 C ATOM 163 C LEU A 11 20.141 3.244 -4.447 1.00 0.00 C ATOM 164 O LEU A 11 21.343 3.234 -4.631 1.00 0.00 O ATOM 165 CB LEU A 11 18.698 4.243 -2.664 1.00 0.00 C ATOM 166 CG LEU A 11 19.542 4.765 -1.501 1.00 0.00 C ATOM 167 CD1 LEU A 11 19.272 6.258 -1.304 1.00 0.00 C ATOM 168 CD2 LEU A 11 19.169 4.009 -0.224 1.00 0.00 C ATOM 0 H LEU A 11 17.488 5.119 -4.660 1.00 0.00 H new ATOM 0 HA LEU A 11 20.147 5.312 -3.846 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.722 4.729 -2.665 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.521 3.174 -2.547 1.00 0.00 H new ATOM 0 HG LEU A 11 20.599 4.612 -1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.874 6.630 -0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.534 6.798 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.216 6.411 -1.083 1.00 0.00 H new ATOM 0 HD21 LEU A 11 19.770 4.379 0.607 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.112 4.163 -0.005 1.00 0.00 H new ATOM 0 HD23 LEU A 11 19.359 2.945 -0.363 1.00 0.00 H new ATOM 180 N GLY A 12 19.418 2.174 -4.640 1.00 0.00 N ATOM 181 CA GLY A 12 20.063 0.908 -5.093 1.00 0.00 C ATOM 182 C GLY A 12 20.656 0.173 -3.890 1.00 0.00 C ATOM 183 O GLY A 12 21.723 -0.403 -3.968 1.00 0.00 O ATOM 0 H GLY A 12 18.409 2.122 -4.504 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.331 0.274 -5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 12 20.845 1.127 -5.820 1.00 0.00 H new HETATM 187 N ORN A 13 19.973 0.190 -2.776 1.00 0.00 N HETATM 188 CA ORN A 13 20.496 -0.506 -1.564 1.00 0.00 C HETATM 189 CB ORN A 13 21.077 -1.864 -1.961 1.00 0.00 C HETATM 190 CG ORN A 13 21.067 -2.792 -0.746 1.00 0.00 C HETATM 191 CD ORN A 13 22.348 -3.628 -0.730 1.00 0.00 C HETATM 192 NE ORN A 13 23.158 -3.269 0.468 1.00 0.00 N HETATM 193 C ORN A 13 21.591 0.343 -0.912 1.00 0.00 C HETATM 194 O ORN A 13 22.108 0.007 0.135 1.00 0.00 O HETATM 0 HG3 ORN A 13 20.991 -2.207 0.171 1.00 0.00 H new HETATM 0 HG2 ORN A 13 20.195 -3.445 -0.781 1.00 0.00 H new HETATM 0 HD3 ORN A 13 22.102 -4.690 -0.712 1.00 0.00 H new HETATM 0 HD2 ORN A 13 22.923 -3.450 -1.638 1.00 0.00 H new HETATM 0 HB3 ORN A 13 20.492 -2.300 -2.771 1.00 0.00 H new HETATM 0 HB2 ORN A 13 22.095 -1.743 -2.332 1.00 0.00 H new HETATM 0 HA ORN A 13 19.680 -0.652 -0.856 1.00 0.00 H new HETATM 0 H2 ORN A 13 19.549 1.114 -2.690 1.00 0.00 H new ATOM 204 N HIS A 14 21.951 1.438 -1.523 1.00 0.00 N ATOM 205 CA HIS A 14 23.010 2.303 -0.941 1.00 0.00 C ATOM 206 C HIS A 14 24.366 1.618 -1.104 1.00 0.00 C ATOM 207 O HIS A 14 24.514 0.440 -0.848 1.00 0.00 O ATOM 208 CB HIS A 14 22.727 2.533 0.546 1.00 0.00 C ATOM 209 CG HIS A 14 23.373 3.817 1.001 1.00 0.00 C ATOM 210 ND1 HIS A 14 24.030 4.673 0.129 1.00 0.00 N ATOM 211 CD2 HIS A 14 23.462 4.405 2.238 1.00 0.00 C ATOM 212 CE1 HIS A 14 24.479 5.718 0.847 1.00 0.00 C ATOM 213 NE2 HIS A 14 24.161 5.605 2.139 1.00 0.00 N ATOM 0 H HIS A 14 21.555 1.770 -2.402 1.00 0.00 H new ATOM 0 HA HIS A 14 23.021 3.263 -1.457 1.00 0.00 H new ATOM 0 HB2 HIS A 14 21.651 2.577 0.717 1.00 0.00 H new ATOM 0 HB3 HIS A 14 23.109 1.697 1.131 1.00 0.00 H new ATOM 0 HD2 HIS A 14 23.052 3.998 3.150 1.00 0.00 H new ATOM 0 HE1 HIS A 14 25.030 6.548 0.429 1.00 0.00 H new ATOM 0 HE2 HIS A 14 24.382 6.257 2.891 1.00 0.00 H new ATOM 221 N LEU A 15 25.358 2.349 -1.527 1.00 0.00 N ATOM 222 CA LEU A 15 26.710 1.743 -1.706 1.00 0.00 C ATOM 223 C LEU A 15 27.470 1.779 -0.379 1.00 0.00 C ATOM 224 O LEU A 15 28.679 1.676 -0.341 1.00 0.00 O ATOM 225 CB LEU A 15 27.492 2.527 -2.765 1.00 0.00 C ATOM 226 CG LEU A 15 26.520 3.142 -3.775 1.00 0.00 C ATOM 227 CD1 LEU A 15 27.298 3.642 -4.992 1.00 0.00 C ATOM 228 CD2 LEU A 15 25.507 2.083 -4.217 1.00 0.00 C ATOM 0 H LEU A 15 25.293 3.341 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 15 26.599 0.709 -2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.081 3.311 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.193 1.867 -3.276 1.00 0.00 H new ATOM 0 HG LEU A 15 25.995 3.977 -3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 15 26.606 4.080 -5.711 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.020 4.396 -4.678 1.00 0.00 H new ATOM 0 HD13 LEU A 15 27.824 2.807 -5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.814 2.520 -4.936 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.032 1.248 -4.680 1.00 0.00 H new ATOM 0 HD23 LEU A 15 24.952 1.726 -3.350 1.00 0.00 H new ATOM 240 N ASN A 16 26.767 1.916 0.709 1.00 0.00 N ATOM 241 CA ASN A 16 27.443 1.949 2.036 1.00 0.00 C ATOM 242 C ASN A 16 27.703 0.516 2.506 1.00 0.00 C ATOM 243 O ASN A 16 28.399 0.285 3.474 1.00 0.00 O ATOM 244 CB ASN A 16 26.548 2.670 3.048 1.00 0.00 C ATOM 245 CG ASN A 16 27.375 3.700 3.820 1.00 0.00 C ATOM 246 OD1 ASN A 16 28.310 4.266 3.289 1.00 0.00 O ATOM 247 ND2 ASN A 16 27.069 3.970 5.060 1.00 0.00 N ATOM 0 H ASN A 16 25.751 2.007 0.737 1.00 0.00 H new ATOM 0 HA ASN A 16 28.391 2.481 1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 16 25.723 3.163 2.533 1.00 0.00 H new ATOM 0 HB3 ASN A 16 26.109 1.950 3.738 1.00 0.00 H new ATOM 0 HD21 ASN A 16 27.615 4.656 5.582 1.00 0.00 H new ATOM 0 HD22 ASN A 16 26.284 3.495 5.507 1.00 0.00 H new ATOM 254 N GLU A 17 27.154 -0.451 1.819 1.00 0.00 N ATOM 255 CA GLU A 17 27.375 -1.870 2.217 1.00 0.00 C ATOM 256 C GLU A 17 28.773 -2.292 1.767 1.00 0.00 C ATOM 257 O GLU A 17 29.396 -3.157 2.349 1.00 0.00 O ATOM 258 CB GLU A 17 26.333 -2.764 1.538 1.00 0.00 C ATOM 259 CG GLU A 17 24.953 -2.108 1.617 1.00 0.00 C ATOM 260 CD GLU A 17 24.158 -2.438 0.353 1.00 0.00 C ATOM 261 OE1 GLU A 17 24.446 -1.945 -0.719 1.00 0.00 O ATOM 0 H GLU A 17 26.562 -0.318 0.999 1.00 0.00 H new ATOM 0 HA GLU A 17 27.282 -1.969 3.298 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.607 -2.930 0.496 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.309 -3.741 2.021 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.419 -2.464 2.498 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.057 -1.028 1.722 1.00 0.00 H new HETATM 268 N NLE A 18 29.264 -1.678 0.728 1.00 0.00 N HETATM 269 CA NLE A 18 30.621 -2.021 0.216 1.00 0.00 C HETATM 270 C NLE A 18 31.667 -1.157 0.925 1.00 0.00 C HETATM 271 O NLE A 18 32.708 -0.851 0.377 1.00 0.00 O HETATM 272 CB NLE A 18 30.673 -1.739 -1.285 1.00 0.00 C HETATM 273 CG NLE A 18 31.589 -2.754 -1.970 1.00 0.00 C HETATM 274 CD NLE A 18 30.737 -3.740 -2.772 1.00 0.00 C HETATM 275 CE NLE A 18 31.616 -4.466 -3.792 1.00 0.00 C HETATM 0 HG3 NLE A 18 32.291 -2.242 -2.628 1.00 0.00 H new HETATM 0 HG2 NLE A 18 32.181 -3.288 -1.226 1.00 0.00 H new HETATM 0 HE3 NLE A 18 32.063 -3.739 -4.470 1.00 0.00 H new HETATM 0 HE2 NLE A 18 32.405 -5.009 -3.271 1.00 0.00 H new HETATM 0 HE1 NLE A 18 31.008 -5.168 -4.362 1.00 0.00 H new HETATM 0 HD3 NLE A 18 30.269 -4.461 -2.102 1.00 0.00 H new HETATM 0 HD2 NLE A 18 29.932 -3.210 -3.282 1.00 0.00 H new HETATM 0 HB3 NLE A 18 29.671 -1.795 -1.710 1.00 0.00 H new HETATM 0 HB2 NLE A 18 31.039 -0.728 -1.462 1.00 0.00 H new HETATM 0 HA NLE A 18 30.829 -3.074 0.405 1.00 0.00 H new ATOM 287 N GLU A 19 31.394 -0.751 2.134 1.00 0.00 N ATOM 288 CA GLU A 19 32.364 0.106 2.873 1.00 0.00 C ATOM 289 C GLU A 19 33.245 -0.754 3.783 1.00 0.00 C ATOM 290 O GLU A 19 34.361 -0.392 4.097 1.00 0.00 O ATOM 291 CB GLU A 19 31.596 1.115 3.726 1.00 0.00 C ATOM 292 CG GLU A 19 32.000 2.535 3.326 1.00 0.00 C ATOM 293 CD GLU A 19 31.249 3.543 4.196 1.00 0.00 C ATOM 294 OE1 GLU A 19 30.316 3.137 4.869 1.00 0.00 O ATOM 295 OE2 GLU A 19 31.619 4.706 4.176 1.00 0.00 O ATOM 0 H GLU A 19 30.539 -0.976 2.643 1.00 0.00 H new ATOM 0 HA GLU A 19 32.996 0.627 2.154 1.00 0.00 H new ATOM 0 HB2 GLU A 19 30.523 0.979 3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 19 31.807 0.949 4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 19 33.076 2.666 3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 19 31.773 2.706 2.274 1.00 0.00 H new ATOM 302 N ARG A 20 32.757 -1.883 4.222 1.00 0.00 N ATOM 303 CA ARG A 20 33.581 -2.742 5.121 1.00 0.00 C ATOM 304 C ARG A 20 34.404 -3.712 4.289 1.00 0.00 C ATOM 305 O ARG A 20 35.601 -3.617 4.272 1.00 0.00 O ATOM 306 CB ARG A 20 32.676 -3.511 6.090 1.00 0.00 C ATOM 307 CG ARG A 20 31.378 -2.729 6.320 1.00 0.00 C ATOM 308 CD ARG A 20 31.710 -1.291 6.721 1.00 0.00 C ATOM 309 NE ARG A 20 31.027 -0.967 8.005 1.00 0.00 N ATOM 310 CZ ARG A 20 31.576 -1.306 9.139 1.00 0.00 C ATOM 311 NH1 ARG A 20 32.743 -0.824 9.469 1.00 0.00 N ATOM 312 NH2 ARG A 20 30.960 -2.129 9.942 1.00 0.00 N ATOM 0 H ARG A 20 31.830 -2.246 3.999 1.00 0.00 H new ATOM 0 HA ARG A 20 34.254 -2.111 5.701 1.00 0.00 H new ATOM 0 HB2 ARG A 20 32.450 -4.498 5.686 1.00 0.00 H new ATOM 0 HB3 ARG A 20 33.191 -3.665 7.038 1.00 0.00 H new ATOM 0 HG2 ARG A 20 30.773 -2.734 5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 20 30.787 -3.208 7.101 1.00 0.00 H new ATOM 0 HD2 ARG A 20 32.788 -1.171 6.829 1.00 0.00 H new ATOM 0 HD3 ARG A 20 31.389 -0.601 5.941 1.00 0.00 H new ATOM 0 HE ARG A 20 30.131 -0.480 7.997 1.00 0.00 H new ATOM 0 HH11 ARG A 20 33.226 -0.182 8.840 1.00 0.00 H new ATOM 0 HH12 ARG A 20 33.172 -1.089 10.356 1.00 0.00 H new ATOM 0 HH21 ARG A 20 30.049 -2.508 9.683 1.00 0.00 H new ATOM 0 HH22 ARG A 20 31.389 -2.394 10.828 1.00 0.00 H new ATOM 326 N VAL A 21 33.812 -4.622 3.557 1.00 0.00 N ATOM 327 CA VAL A 21 34.672 -5.522 2.726 1.00 0.00 C ATOM 328 C VAL A 21 35.721 -4.634 2.053 1.00 0.00 C ATOM 329 O VAL A 21 36.832 -5.040 1.783 1.00 0.00 O ATOM 330 CB VAL A 21 33.835 -6.252 1.674 1.00 0.00 C ATOM 331 CG1 VAL A 21 33.073 -5.233 0.825 1.00 0.00 C ATOM 332 CG2 VAL A 21 34.759 -7.075 0.773 1.00 0.00 C ATOM 0 H VAL A 21 32.806 -4.779 3.497 1.00 0.00 H new ATOM 0 HA VAL A 21 35.144 -6.284 3.345 1.00 0.00 H new ATOM 0 HB VAL A 21 33.124 -6.912 2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 21 32.478 -5.756 0.076 1.00 0.00 H new ATOM 0 HG12 VAL A 21 32.416 -4.645 1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 21 33.782 -4.571 0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 21 34.165 -7.596 0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 21 35.469 -6.413 0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 21 35.302 -7.803 1.376 1.00 0.00 H new ATOM 342 N GLU A 22 35.371 -3.389 1.860 1.00 0.00 N ATOM 343 CA GLU A 22 36.320 -2.403 1.297 1.00 0.00 C ATOM 344 C GLU A 22 37.439 -2.211 2.308 1.00 0.00 C ATOM 345 O GLU A 22 38.579 -2.576 2.102 1.00 0.00 O ATOM 346 CB GLU A 22 35.579 -1.056 1.125 1.00 0.00 C ATOM 347 CG GLU A 22 36.460 0.134 1.579 1.00 0.00 C ATOM 348 CD GLU A 22 36.091 1.383 0.776 1.00 0.00 C ATOM 349 OE1 GLU A 22 35.186 1.294 -0.038 1.00 0.00 O ATOM 350 OE2 GLU A 22 36.718 2.407 0.990 1.00 0.00 O ATOM 0 H GLU A 22 34.447 -3.014 2.076 1.00 0.00 H new ATOM 0 HA GLU A 22 36.714 -2.742 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 22 35.297 -0.925 0.080 1.00 0.00 H new ATOM 0 HB3 GLU A 22 34.656 -1.070 1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 22 36.318 0.319 2.644 1.00 0.00 H new ATOM 0 HG3 GLU A 22 37.514 -0.105 1.435 1.00 0.00 H new ATOM 357 N TRP A 23 37.086 -1.592 3.392 1.00 0.00 N ATOM 358 CA TRP A 23 38.058 -1.294 4.448 1.00 0.00 C ATOM 359 C TRP A 23 38.601 -2.610 4.980 1.00 0.00 C ATOM 360 O TRP A 23 39.787 -2.869 4.940 1.00 0.00 O ATOM 361 CB TRP A 23 37.334 -0.413 5.500 1.00 0.00 C ATOM 362 CG TRP A 23 36.777 -1.156 6.679 1.00 0.00 C ATOM 363 CD1 TRP A 23 35.499 -1.071 7.095 1.00 0.00 C ATOM 364 CD2 TRP A 23 37.450 -2.013 7.627 1.00 0.00 C ATOM 365 NE1 TRP A 23 35.342 -1.844 8.234 1.00 0.00 N ATOM 366 CE2 TRP A 23 36.528 -2.442 8.604 1.00 0.00 C ATOM 367 CE3 TRP A 23 38.754 -2.451 7.711 1.00 0.00 C ATOM 368 CZ2 TRP A 23 36.913 -3.287 9.647 1.00 0.00 C ATOM 369 CZ3 TRP A 23 39.164 -3.302 8.751 1.00 0.00 C ATOM 370 CH2 TRP A 23 38.242 -3.717 9.724 1.00 0.00 C ATOM 0 H TRP A 23 36.136 -1.275 3.587 1.00 0.00 H new ATOM 0 HA TRP A 23 38.925 -0.731 4.103 1.00 0.00 H new ATOM 0 HB2 TRP A 23 38.033 0.341 5.863 1.00 0.00 H new ATOM 0 HB3 TRP A 23 36.520 0.118 5.007 1.00 0.00 H new ATOM 0 HD1 TRP A 23 34.721 -0.493 6.618 1.00 0.00 H new ATOM 0 HE1 TRP A 23 34.461 -1.956 8.735 1.00 0.00 H new ATOM 0 HE3 TRP A 23 39.471 -2.136 6.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 36.193 -3.605 10.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 40.189 -3.637 8.802 1.00 0.00 H new ATOM 0 HH2 TRP A 23 38.557 -4.365 10.528 1.00 0.00 H new ATOM 381 N LEU A 24 37.747 -3.443 5.459 1.00 0.00 N ATOM 382 CA LEU A 24 38.180 -4.761 5.981 1.00 0.00 C ATOM 383 C LEU A 24 39.239 -5.380 5.062 1.00 0.00 C ATOM 384 O LEU A 24 40.143 -6.055 5.512 1.00 0.00 O ATOM 385 CB LEU A 24 36.957 -5.665 6.036 1.00 0.00 C ATOM 386 CG LEU A 24 36.386 -5.645 7.451 1.00 0.00 C ATOM 387 CD1 LEU A 24 35.215 -4.663 7.508 1.00 0.00 C ATOM 388 CD2 LEU A 24 35.903 -7.045 7.826 1.00 0.00 C ATOM 0 H LEU A 24 36.743 -3.270 5.515 1.00 0.00 H new ATOM 0 HA LEU A 24 38.618 -4.643 6.972 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.206 -5.326 5.322 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.228 -6.682 5.754 1.00 0.00 H new ATOM 0 HG LEU A 24 37.158 -5.332 8.154 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.804 -4.645 8.517 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.563 -3.665 7.241 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.442 -4.977 6.807 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.495 -7.031 8.837 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.129 -7.362 7.127 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.740 -7.742 7.782 1.00 0.00 H new ATOM 400 N ARG A 25 39.132 -5.165 3.780 1.00 0.00 N ATOM 401 CA ARG A 25 40.131 -5.754 2.841 1.00 0.00 C ATOM 402 C ARG A 25 41.530 -5.224 3.161 1.00 0.00 C ATOM 403 O ARG A 25 42.480 -5.974 3.261 1.00 0.00 O ATOM 404 CB ARG A 25 39.766 -5.375 1.404 1.00 0.00 C ATOM 405 CG ARG A 25 40.674 -6.128 0.431 1.00 0.00 C ATOM 406 CD ARG A 25 39.825 -6.744 -0.682 1.00 0.00 C ATOM 407 NE ARG A 25 39.330 -8.079 -0.245 1.00 0.00 N ATOM 408 CZ ARG A 25 40.178 -9.007 0.102 1.00 0.00 C ATOM 409 NH1 ARG A 25 40.903 -9.600 -0.806 1.00 0.00 N ATOM 410 NH2 ARG A 25 40.302 -9.341 1.358 1.00 0.00 N ATOM 0 H ARG A 25 38.398 -4.608 3.342 1.00 0.00 H new ATOM 0 HA ARG A 25 40.124 -6.838 2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 25 38.722 -5.619 1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 25 39.875 -4.300 1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 25 41.413 -5.449 0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 25 41.224 -6.908 0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 25 38.984 -6.091 -0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 25 40.416 -6.843 -1.593 1.00 0.00 H new ATOM 0 HE ARG A 25 38.328 -8.267 -0.217 1.00 0.00 H new ATOM 0 HH11 ARG A 25 40.807 -9.338 -1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 25 41.566 -10.326 -0.535 1.00 0.00 H new ATOM 0 HH21 ARG A 25 39.736 -8.876 2.068 1.00 0.00 H new ATOM 0 HH22 ARG A 25 40.965 -10.067 1.630 1.00 0.00 H new ATOM 424 N LYS A 26 41.668 -3.937 3.310 1.00 0.00 N ATOM 425 CA LYS A 26 43.009 -3.361 3.609 1.00 0.00 C ATOM 426 C LYS A 26 43.500 -3.841 4.979 1.00 0.00 C ATOM 427 O LYS A 26 44.633 -3.612 5.354 1.00 0.00 O ATOM 428 CB LYS A 26 42.916 -1.834 3.603 1.00 0.00 C ATOM 429 CG LYS A 26 42.582 -1.352 2.190 1.00 0.00 C ATOM 430 CD LYS A 26 42.569 0.177 2.163 1.00 0.00 C ATOM 431 CE LYS A 26 43.028 0.668 0.789 1.00 0.00 C ATOM 432 NZ LYS A 26 41.854 0.754 -0.125 1.00 0.00 N ATOM 0 H LYS A 26 40.910 -3.258 3.238 1.00 0.00 H new ATOM 0 HA LYS A 26 43.716 -3.690 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.149 -1.502 4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 26 43.859 -1.400 3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 26 43.317 -1.733 1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 26 41.611 -1.740 1.882 1.00 0.00 H new ATOM 0 HD2 LYS A 26 41.566 0.546 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.225 0.570 2.939 1.00 0.00 H new ATOM 0 HE2 LYS A 26 43.504 1.644 0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 26 43.773 -0.013 0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.165 1.088 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 41.419 -0.186 -0.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.158 1.420 0.266 1.00 0.00 H new ATOM 446 N LYS A 27 42.665 -4.506 5.732 1.00 0.00 N ATOM 447 CA LYS A 27 43.102 -4.995 7.072 1.00 0.00 C ATOM 448 C LYS A 27 44.188 -6.062 6.894 1.00 0.00 C ATOM 449 O LYS A 27 44.040 -6.985 6.119 1.00 0.00 O ATOM 450 CB LYS A 27 41.904 -5.590 7.817 1.00 0.00 C ATOM 451 CG LYS A 27 41.919 -5.116 9.272 1.00 0.00 C ATOM 452 CD LYS A 27 43.020 -5.849 10.041 1.00 0.00 C ATOM 453 CE LYS A 27 43.354 -5.074 11.317 1.00 0.00 C ATOM 454 NZ LYS A 27 44.332 -3.995 11.001 1.00 0.00 N ATOM 0 H LYS A 27 41.703 -4.731 5.479 1.00 0.00 H new ATOM 0 HA LYS A 27 43.505 -4.164 7.651 1.00 0.00 H new ATOM 0 HB2 LYS A 27 40.975 -5.286 7.334 1.00 0.00 H new ATOM 0 HB3 LYS A 27 41.942 -6.679 7.778 1.00 0.00 H new ATOM 0 HG2 LYS A 27 42.088 -4.040 9.312 1.00 0.00 H new ATOM 0 HG3 LYS A 27 40.951 -5.304 9.736 1.00 0.00 H new ATOM 0 HD2 LYS A 27 42.693 -6.858 10.291 1.00 0.00 H new ATOM 0 HD3 LYS A 27 43.910 -5.947 9.419 1.00 0.00 H new ATOM 0 HE2 LYS A 27 42.447 -4.644 11.742 1.00 0.00 H new ATOM 0 HE3 LYS A 27 43.769 -5.748 12.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 44.559 -3.468 11.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 45.201 -4.416 10.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 43.919 -3.347 10.300 1.00 0.00 H new ATOM 468 N LEU A 28 45.280 -5.931 7.602 1.00 0.00 N ATOM 469 CA LEU A 28 46.396 -6.920 7.484 1.00 0.00 C ATOM 470 C LEU A 28 47.229 -6.612 6.236 1.00 0.00 C ATOM 471 O LEU A 28 48.270 -7.199 6.016 1.00 0.00 O ATOM 472 CB LEU A 28 45.843 -8.346 7.386 1.00 0.00 C ATOM 473 CG LEU A 28 44.790 -8.564 8.473 1.00 0.00 C ATOM 474 CD1 LEU A 28 43.697 -9.496 7.946 1.00 0.00 C ATOM 475 CD2 LEU A 28 45.452 -9.197 9.699 1.00 0.00 C ATOM 0 H LEU A 28 45.449 -5.174 8.264 1.00 0.00 H new ATOM 0 HA LEU A 28 47.022 -6.844 8.373 1.00 0.00 H new ATOM 0 HB2 LEU A 28 45.404 -8.510 6.402 1.00 0.00 H new ATOM 0 HB3 LEU A 28 46.651 -9.069 7.498 1.00 0.00 H new ATOM 0 HG LEU A 28 44.348 -7.607 8.749 1.00 0.00 H new ATOM 0 HD11 LEU A 28 42.946 -9.651 8.721 1.00 0.00 H new ATOM 0 HD12 LEU A 28 43.227 -9.047 7.071 1.00 0.00 H new ATOM 0 HD13 LEU A 28 44.138 -10.454 7.670 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.704 -9.354 10.476 1.00 0.00 H new ATOM 0 HD22 LEU A 28 45.893 -10.154 9.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 46.232 -8.534 10.074 1.00 0.00 H new ATOM 487 N GLN A 29 46.785 -5.695 5.420 1.00 0.00 N ATOM 488 CA GLN A 29 47.560 -5.356 4.193 1.00 0.00 C ATOM 489 C GLN A 29 47.750 -3.839 4.110 1.00 0.00 C ATOM 490 O GLN A 29 48.242 -3.319 3.128 1.00 0.00 O ATOM 491 CB GLN A 29 46.803 -5.846 2.958 1.00 0.00 C ATOM 492 CG GLN A 29 47.114 -7.325 2.725 1.00 0.00 C ATOM 493 CD GLN A 29 46.396 -8.170 3.780 1.00 0.00 C ATOM 494 OE1 GLN A 29 45.358 -7.786 4.280 1.00 0.00 O ATOM 495 NE2 GLN A 29 46.911 -9.313 4.141 1.00 0.00 N ATOM 0 H GLN A 29 45.922 -5.167 5.549 1.00 0.00 H new ATOM 0 HA GLN A 29 48.535 -5.841 4.235 1.00 0.00 H new ATOM 0 HB2 GLN A 29 45.731 -5.706 3.096 1.00 0.00 H new ATOM 0 HB3 GLN A 29 47.091 -5.260 2.085 1.00 0.00 H new ATOM 0 HG2 GLN A 29 46.794 -7.622 1.726 1.00 0.00 H new ATOM 0 HG3 GLN A 29 48.189 -7.494 2.778 1.00 0.00 H new ATOM 0 HE21 GLN A 29 47.783 -9.635 3.721 1.00 0.00 H new ATOM 0 HE22 GLN A 29 46.442 -9.885 4.843 1.00 0.00 H new ATOM 504 N ASP A 30 47.368 -3.125 5.134 1.00 0.00 N ATOM 505 CA ASP A 30 47.531 -1.644 5.113 1.00 0.00 C ATOM 506 C ASP A 30 49.003 -1.296 5.345 1.00 0.00 C ATOM 507 O ASP A 30 49.480 -0.259 4.930 1.00 0.00 O ATOM 508 CB ASP A 30 46.679 -1.021 6.221 1.00 0.00 C ATOM 509 CG ASP A 30 45.341 -0.558 5.641 1.00 0.00 C ATOM 510 OD1 ASP A 30 45.361 0.267 4.743 1.00 0.00 O ATOM 511 OD2 ASP A 30 44.320 -1.037 6.106 1.00 0.00 O ATOM 0 H ASP A 30 46.950 -3.504 5.984 1.00 0.00 H new ATOM 0 HA ASP A 30 47.210 -1.254 4.147 1.00 0.00 H new ATOM 0 HB2 ASP A 30 46.510 -1.748 7.016 1.00 0.00 H new ATOM 0 HB3 ASP A 30 47.205 -0.177 6.667 1.00 0.00 H new ATOM 516 N VAL A 31 49.725 -2.159 6.007 1.00 0.00 N ATOM 517 CA VAL A 31 51.165 -1.886 6.271 1.00 0.00 C ATOM 518 C VAL A 31 52.008 -2.463 5.132 1.00 0.00 C ATOM 519 O VAL A 31 53.146 -2.842 5.321 1.00 0.00 O ATOM 520 CB VAL A 31 51.572 -2.549 7.588 1.00 0.00 C ATOM 521 CG1 VAL A 31 50.792 -1.917 8.741 1.00 0.00 C ATOM 522 CG2 VAL A 31 51.255 -4.045 7.519 1.00 0.00 C ATOM 0 H VAL A 31 49.378 -3.044 6.377 1.00 0.00 H new ATOM 0 HA VAL A 31 51.327 -0.810 6.337 1.00 0.00 H new ATOM 0 HB VAL A 31 52.640 -2.407 7.753 1.00 0.00 H new ATOM 0 HG11 VAL A 31 51.082 -2.390 9.679 1.00 0.00 H new ATOM 0 HG12 VAL A 31 51.013 -0.851 8.788 1.00 0.00 H new ATOM 0 HG13 VAL A 31 49.724 -2.059 8.579 1.00 0.00 H new ATOM 0 HG21 VAL A 31 51.544 -4.522 8.456 1.00 0.00 H new ATOM 0 HG22 VAL A 31 50.186 -4.183 7.356 1.00 0.00 H new ATOM 0 HG23 VAL A 31 51.809 -4.497 6.696 1.00 0.00 H new ATOM 532 N HIS A 32 51.456 -2.540 3.953 1.00 0.00 N ATOM 533 CA HIS A 32 52.228 -3.101 2.809 1.00 0.00 C ATOM 534 C HIS A 32 51.585 -2.677 1.487 1.00 0.00 C ATOM 535 O HIS A 32 51.250 -3.501 0.659 1.00 0.00 O ATOM 536 CB HIS A 32 52.229 -4.628 2.905 1.00 0.00 C ATOM 537 CG HIS A 32 53.643 -5.135 2.867 1.00 0.00 C ATOM 538 ND1 HIS A 32 54.363 -5.229 1.687 1.00 0.00 N ATOM 539 CD2 HIS A 32 54.484 -5.580 3.856 1.00 0.00 C ATOM 540 CE1 HIS A 32 55.580 -5.714 1.992 1.00 0.00 C ATOM 541 NE2 HIS A 32 55.707 -5.945 3.302 1.00 0.00 N ATOM 0 H HIS A 32 50.506 -2.240 3.732 1.00 0.00 H new ATOM 0 HA HIS A 32 53.251 -2.726 2.845 1.00 0.00 H new ATOM 0 HB2 HIS A 32 51.743 -4.945 3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 32 51.657 -5.055 2.081 1.00 0.00 H new ATOM 0 HD2 HIS A 32 54.234 -5.638 4.905 1.00 0.00 H new ATOM 0 HE1 HIS A 32 56.359 -5.895 1.267 1.00 0.00 H new ATOM 0 HE2 HIS A 32 56.524 -6.310 3.791 1.00 0.00 H new ATOM 549 N ASN A 33 51.411 -1.400 1.277 1.00 0.00 N ATOM 550 CA ASN A 33 50.792 -0.936 0.002 1.00 0.00 C ATOM 551 C ASN A 33 50.383 0.534 0.129 1.00 0.00 C ATOM 552 O ASN A 33 51.041 1.417 -0.384 1.00 0.00 O ATOM 553 CB ASN A 33 49.556 -1.784 -0.303 1.00 0.00 C ATOM 554 CG ASN A 33 49.787 -2.578 -1.590 1.00 0.00 C ATOM 555 OD1 ASN A 33 49.856 -2.012 -2.663 1.00 0.00 O ATOM 556 ND2 ASN A 33 49.910 -3.876 -1.529 1.00 0.00 N ATOM 0 H ASN A 33 51.670 -0.661 1.930 1.00 0.00 H new ATOM 0 HA ASN A 33 51.515 -1.040 -0.807 1.00 0.00 H new ATOM 0 HB2 ASN A 33 49.355 -2.464 0.525 1.00 0.00 H new ATOM 0 HB3 ASN A 33 48.680 -1.144 -0.410 1.00 0.00 H new ATOM 0 HD21 ASN A 33 50.064 -4.414 -2.382 1.00 0.00 H new ATOM 0 HD22 ASN A 33 49.852 -4.352 -0.629 1.00 0.00 H new ATOM 563 N PHE A 34 49.300 0.804 0.806 1.00 0.00 N ATOM 564 CA PHE A 34 48.853 2.218 0.960 1.00 0.00 C ATOM 565 C PHE A 34 50.040 3.083 1.388 1.00 0.00 C ATOM 566 O PHE A 34 50.991 2.530 1.916 1.00 0.00 O ATOM 567 CB PHE A 34 47.755 2.295 2.023 1.00 0.00 C ATOM 568 CG PHE A 34 46.483 2.821 1.399 1.00 0.00 C ATOM 569 CD1 PHE A 34 46.128 2.433 0.101 1.00 0.00 C ATOM 570 CD2 PHE A 34 45.660 3.698 2.117 1.00 0.00 C ATOM 571 CE1 PHE A 34 44.950 2.921 -0.478 1.00 0.00 C ATOM 572 CE2 PHE A 34 44.482 4.185 1.538 1.00 0.00 C ATOM 573 CZ PHE A 34 44.127 3.797 0.240 1.00 0.00 C ATOM 574 OXT PHE A 34 49.979 4.283 1.179 1.00 0.00 O ATOM 0 H PHE A 34 48.707 0.108 1.258 1.00 0.00 H new ATOM 0 HA PHE A 34 48.462 2.581 0.009 1.00 0.00 H new ATOM 0 HB2 PHE A 34 47.581 1.309 2.453 1.00 0.00 H new ATOM 0 HB3 PHE A 34 48.069 2.947 2.838 1.00 0.00 H new ATOM 0 HD1 PHE A 34 46.763 1.758 -0.453 1.00 0.00 H new ATOM 0 HD2 PHE A 34 45.934 3.999 3.117 1.00 0.00 H new ATOM 0 HE1 PHE A 34 44.676 2.621 -1.479 1.00 0.00 H new ATOM 0 HE2 PHE A 34 43.847 4.860 2.092 1.00 0.00 H new ATOM 0 HZ PHE A 34 43.219 4.173 -0.207 1.00 0.00 H new TER 584 PHE A 34