USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 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 H2 : A 13 ORN N : A 12 GLY C :(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 9 HIS :FLIP no HE2:sc= -0.0316 X(o=-0.64,f=-0.22) USER MOD Set 1.2: A 10 ASN :FLIP amide:sc= -0.189 F(o=-1.5,f=-0.22) USER MOD Single : A 1 SER N :NH3+ -128:sc= 0.105 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.492 X(o=-0.49,f=-0.1) USER MOD Single : A 14 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.18) USER MOD Single : A 16 ASN : amide:sc= -0.584 K(o=-0.58,f=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ -160:sc=-0.00701 (180deg=-0.112) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -3.29! C(o=-3.3!,f=-3!) USER MOD Single : A 32 HIS : no HD1:sc= -5.77! C(o=-5.8!,f=-9!) USER MOD Single : A 33 ASN : amide:sc= -0.0497 K(o=-0.05,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.509 -10.252 -11.717 1.00 0.00 N ATOM 2 CA SER A 1 12.447 -11.022 -11.009 1.00 0.00 C ATOM 3 C SER A 1 11.956 -10.227 -9.797 1.00 0.00 C ATOM 4 O SER A 1 12.249 -9.056 -9.649 1.00 0.00 O ATOM 5 CB SER A 1 13.014 -12.362 -10.541 1.00 0.00 C ATOM 6 OG SER A 1 13.985 -12.132 -9.528 1.00 0.00 O ATOM 0 H1 SER A 1 13.270 -10.179 -12.727 1.00 0.00 H new ATOM 0 H2 SER A 1 13.578 -9.298 -11.308 1.00 0.00 H new ATOM 0 H3 SER A 1 14.421 -10.741 -11.611 1.00 0.00 H new ATOM 0 HA SER A 1 11.614 -11.196 -11.690 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.214 -12.995 -10.157 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.465 -12.892 -11.380 1.00 0.00 H new ATOM 0 HG SER A 1 14.350 -12.989 -9.224 1.00 0.00 H new ATOM 14 N VAL A 2 11.210 -10.854 -8.930 1.00 0.00 N ATOM 15 CA VAL A 2 10.697 -10.139 -7.728 1.00 0.00 C ATOM 16 C VAL A 2 9.978 -8.857 -8.173 1.00 0.00 C ATOM 17 O VAL A 2 9.862 -8.578 -9.350 1.00 0.00 O ATOM 18 CB VAL A 2 11.877 -9.828 -6.780 1.00 0.00 C ATOM 19 CG1 VAL A 2 12.218 -8.331 -6.775 1.00 0.00 C ATOM 20 CG2 VAL A 2 11.508 -10.264 -5.361 1.00 0.00 C ATOM 0 H VAL A 2 10.933 -11.833 -9.002 1.00 0.00 H new ATOM 0 HA VAL A 2 9.982 -10.760 -7.188 1.00 0.00 H new ATOM 0 HB VAL A 2 12.751 -10.374 -7.135 1.00 0.00 H new ATOM 0 HG11 VAL A 2 13.052 -8.150 -6.097 1.00 0.00 H new ATOM 0 HG12 VAL A 2 12.494 -8.017 -7.782 1.00 0.00 H new ATOM 0 HG13 VAL A 2 11.350 -7.761 -6.442 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.337 -10.047 -4.687 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.622 -9.721 -5.033 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.303 -11.334 -5.351 1.00 0.00 H new ATOM 30 N SER A 3 9.496 -8.077 -7.244 1.00 0.00 N ATOM 31 CA SER A 3 8.789 -6.822 -7.624 1.00 0.00 C ATOM 32 C SER A 3 9.813 -5.703 -7.827 1.00 0.00 C ATOM 33 O SER A 3 10.905 -5.743 -7.296 1.00 0.00 O ATOM 34 CB SER A 3 7.810 -6.428 -6.518 1.00 0.00 C ATOM 35 OG SER A 3 7.067 -5.290 -6.934 1.00 0.00 O ATOM 0 H SER A 3 9.561 -8.254 -6.242 1.00 0.00 H new ATOM 0 HA SER A 3 8.238 -6.982 -8.551 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.137 -7.257 -6.300 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.352 -6.207 -5.598 1.00 0.00 H new ATOM 0 HG SER A 3 6.437 -5.035 -6.228 1.00 0.00 H new ATOM 41 N GLU A 4 9.470 -4.707 -8.596 1.00 0.00 N ATOM 42 CA GLU A 4 10.424 -3.588 -8.838 1.00 0.00 C ATOM 43 C GLU A 4 10.589 -2.761 -7.560 1.00 0.00 C ATOM 44 O GLU A 4 11.684 -2.386 -7.190 1.00 0.00 O ATOM 45 CB GLU A 4 9.884 -2.695 -9.956 1.00 0.00 C ATOM 46 CG GLU A 4 10.748 -2.863 -11.206 1.00 0.00 C ATOM 47 CD GLU A 4 10.677 -1.589 -12.050 1.00 0.00 C ATOM 48 OE1 GLU A 4 10.018 -0.656 -11.623 1.00 0.00 O ATOM 49 OE2 GLU A 4 11.282 -1.569 -13.109 1.00 0.00 O ATOM 0 H GLU A 4 8.570 -4.619 -9.068 1.00 0.00 H new ATOM 0 HA GLU A 4 11.392 -3.996 -9.129 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.850 -2.958 -10.178 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.887 -1.653 -9.637 1.00 0.00 H new ATOM 0 HG2 GLU A 4 11.781 -3.067 -10.923 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.402 -3.717 -11.788 1.00 0.00 H new ATOM 56 N ILE A 5 9.510 -2.468 -6.885 1.00 0.00 N ATOM 57 CA ILE A 5 9.610 -1.659 -5.637 1.00 0.00 C ATOM 58 C ILE A 5 9.713 -2.586 -4.424 1.00 0.00 C ATOM 59 O ILE A 5 9.247 -2.269 -3.348 1.00 0.00 O ATOM 60 CB ILE A 5 8.367 -0.778 -5.500 1.00 0.00 C ATOM 61 CG1 ILE A 5 7.138 -1.662 -5.275 1.00 0.00 C ATOM 62 CG2 ILE A 5 8.176 0.039 -6.780 1.00 0.00 C ATOM 63 CD1 ILE A 5 6.550 -1.378 -3.891 1.00 0.00 C ATOM 0 H ILE A 5 8.566 -2.753 -7.144 1.00 0.00 H new ATOM 0 HA ILE A 5 10.500 -1.032 -5.686 1.00 0.00 H new ATOM 0 HB ILE A 5 8.492 -0.104 -4.653 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.392 -1.468 -6.045 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.414 -2.713 -5.356 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.290 0.667 -6.682 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.051 0.669 -6.944 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.051 -0.636 -7.627 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.675 -2.008 -3.731 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.297 -1.594 -3.127 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.259 -0.329 -3.828 1.00 0.00 H new ATOM 75 N GLN A 6 10.323 -3.728 -4.586 1.00 0.00 N ATOM 76 CA GLN A 6 10.456 -4.668 -3.437 1.00 0.00 C ATOM 77 C GLN A 6 11.937 -4.951 -3.183 1.00 0.00 C ATOM 78 O GLN A 6 12.366 -5.072 -2.052 1.00 0.00 O ATOM 79 CB GLN A 6 9.727 -5.977 -3.759 1.00 0.00 C ATOM 80 CG GLN A 6 10.050 -7.026 -2.691 1.00 0.00 C ATOM 81 CD GLN A 6 8.797 -7.318 -1.864 1.00 0.00 C ATOM 82 OE1 GLN A 6 8.851 -7.351 -0.651 1.00 0.00 O ATOM 83 NE2 GLN A 6 7.663 -7.533 -2.472 1.00 0.00 N ATOM 0 H GLN A 6 10.734 -4.050 -5.462 1.00 0.00 H new ATOM 0 HA GLN A 6 10.015 -4.221 -2.546 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.651 -5.805 -3.799 1.00 0.00 H new ATOM 0 HB3 GLN A 6 10.029 -6.340 -4.742 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.409 -7.941 -3.162 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.850 -6.666 -2.044 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.617 -7.505 -3.491 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.822 -7.729 -1.929 1.00 0.00 H new ATOM 92 N LEU A 7 12.727 -5.055 -4.218 1.00 0.00 N ATOM 93 CA LEU A 7 14.175 -5.326 -4.005 1.00 0.00 C ATOM 94 C LEU A 7 14.884 -4.042 -3.597 1.00 0.00 C ATOM 95 O LEU A 7 16.029 -4.048 -3.190 1.00 0.00 O ATOM 96 CB LEU A 7 14.805 -5.890 -5.277 1.00 0.00 C ATOM 97 CG LEU A 7 15.532 -7.188 -4.932 1.00 0.00 C ATOM 98 CD1 LEU A 7 16.631 -6.894 -3.909 1.00 0.00 C ATOM 99 CD2 LEU A 7 14.534 -8.182 -4.333 1.00 0.00 C ATOM 0 H LEU A 7 12.435 -4.965 -5.191 1.00 0.00 H new ATOM 0 HA LEU A 7 14.281 -6.063 -3.209 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.037 -6.076 -6.028 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.502 -5.169 -5.705 1.00 0.00 H new ATOM 0 HG LEU A 7 15.975 -7.612 -5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.153 -7.818 -3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.339 -6.180 -4.330 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.186 -6.474 -3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.049 -9.110 -4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.096 -7.758 -3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.745 -8.387 -5.057 1.00 0.00 H new HETATM 111 N NLE A 8 14.197 -2.951 -3.677 1.00 0.00 N HETATM 112 CA NLE A 8 14.796 -1.654 -3.267 1.00 0.00 C HETATM 113 C NLE A 8 14.542 -1.478 -1.770 1.00 0.00 C HETATM 114 O NLE A 8 15.181 -0.691 -1.100 1.00 0.00 O HETATM 115 CB NLE A 8 14.137 -0.510 -4.042 1.00 0.00 C HETATM 116 CG NLE A 8 14.809 0.814 -3.671 1.00 0.00 C HETATM 117 CD NLE A 8 14.823 1.740 -4.889 1.00 0.00 C HETATM 118 CE NLE A 8 14.643 3.190 -4.433 1.00 0.00 C HETATM 0 HG3 NLE A 8 14.274 1.287 -2.848 1.00 0.00 H new HETATM 0 HG2 NLE A 8 15.827 0.633 -3.327 1.00 0.00 H new HETATM 0 HE3 NLE A 8 13.691 3.292 -3.911 1.00 0.00 H new HETATM 0 HE2 NLE A 8 15.456 3.464 -3.761 1.00 0.00 H new HETATM 0 HE1 NLE A 8 14.653 3.848 -5.302 1.00 0.00 H new HETATM 0 HD3 NLE A 8 15.763 1.632 -5.430 1.00 0.00 H new HETATM 0 HD2 NLE A 8 14.025 1.463 -5.578 1.00 0.00 H new HETATM 0 HB3 NLE A 8 14.224 -0.686 -5.114 1.00 0.00 H new HETATM 0 HB2 NLE A 8 13.073 -0.467 -3.811 1.00 0.00 H new HETATM 0 HA NLE A 8 15.865 -1.643 -3.478 1.00 0.00 H new ATOM 130 N HIS A 9 13.604 -2.225 -1.249 1.00 0.00 N ATOM 131 CA HIS A 9 13.274 -2.144 0.198 1.00 0.00 C ATOM 132 C HIS A 9 14.383 -2.837 1.002 1.00 0.00 C ATOM 133 O HIS A 9 14.522 -2.633 2.191 1.00 0.00 O ATOM 134 CB HIS A 9 11.904 -2.831 0.415 1.00 0.00 C ATOM 135 CG HIS A 9 11.989 -3.925 1.454 1.00 0.00 C ATOM 136 ND1 HIS A 9 12.460 -5.213 1.390 1.00 0.00 N flip ATOM 137 CD2 HIS A 9 11.548 -3.746 2.755 1.00 0.00 C flip ATOM 138 CE1 HIS A 9 12.315 -5.825 2.633 1.00 0.00 C flip ATOM 139 NE2 HIS A 9 11.761 -4.898 3.418 1.00 0.00 N flip ATOM 0 H HIS A 9 13.046 -2.897 -1.776 1.00 0.00 H new ATOM 0 HA HIS A 9 13.209 -1.109 0.535 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.169 -2.089 0.727 1.00 0.00 H new ATOM 0 HB3 HIS A 9 11.553 -3.250 -0.528 1.00 0.00 H new ATOM 0 HD1 HIS A 9 12.855 -5.654 0.560 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.113 -2.846 3.163 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.591 -6.833 2.904 1.00 0.00 H new ATOM 147 N ASN A 10 15.166 -3.660 0.360 1.00 0.00 N ATOM 148 CA ASN A 10 16.257 -4.371 1.084 1.00 0.00 C ATOM 149 C ASN A 10 17.430 -3.418 1.314 1.00 0.00 C ATOM 150 O ASN A 10 18.030 -3.403 2.372 1.00 0.00 O ATOM 151 CB ASN A 10 16.728 -5.563 0.249 1.00 0.00 C ATOM 152 CG ASN A 10 15.572 -6.550 0.074 1.00 0.00 C ATOM 153 OD1 ASN A 10 14.655 -6.308 -0.822 1.00 0.00 O flip ATOM 154 ND2 ASN A 10 15.502 -7.550 0.760 1.00 0.00 N flip ATOM 0 H ASN A 10 15.097 -3.871 -0.636 1.00 0.00 H new ATOM 0 HA ASN A 10 15.883 -4.722 2.046 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.080 -5.222 -0.725 1.00 0.00 H new ATOM 0 HB3 ASN A 10 17.569 -6.054 0.738 1.00 0.00 H new ATOM 0 HD21 ASN A 10 16.219 -7.739 1.460 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.726 -8.201 0.636 1.00 0.00 H new ATOM 161 N LEU A 11 17.768 -2.626 0.335 1.00 0.00 N ATOM 162 CA LEU A 11 18.906 -1.681 0.505 1.00 0.00 C ATOM 163 C LEU A 11 18.458 -0.263 0.147 1.00 0.00 C ATOM 164 O LEU A 11 18.585 0.171 -0.981 1.00 0.00 O ATOM 165 CB LEU A 11 20.057 -2.097 -0.413 1.00 0.00 C ATOM 166 CG LEU A 11 21.214 -1.108 -0.260 1.00 0.00 C ATOM 167 CD1 LEU A 11 22.460 -1.849 0.227 1.00 0.00 C ATOM 168 CD2 LEU A 11 21.507 -0.451 -1.610 1.00 0.00 C ATOM 0 H LEU A 11 17.306 -2.592 -0.574 1.00 0.00 H new ATOM 0 HA LEU A 11 19.240 -1.703 1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 11 20.390 -3.104 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 11 19.720 -2.121 -1.449 1.00 0.00 H new ATOM 0 HG LEU A 11 20.941 -0.342 0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.284 -1.143 0.336 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.253 -2.316 1.190 1.00 0.00 H new ATOM 0 HD13 LEU A 11 22.733 -2.617 -0.497 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.331 0.254 -1.500 1.00 0.00 H new ATOM 0 HD22 LEU A 11 21.779 -1.217 -2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.620 0.079 -1.957 1.00 0.00 H new ATOM 180 N GLY A 12 17.940 0.465 1.097 1.00 0.00 N ATOM 181 CA GLY A 12 17.492 1.856 0.808 1.00 0.00 C ATOM 182 C GLY A 12 18.666 2.823 0.993 1.00 0.00 C ATOM 183 O GLY A 12 18.482 3.989 1.279 1.00 0.00 O ATOM 0 H GLY A 12 17.808 0.157 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 12 17.111 1.922 -0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.673 2.131 1.473 1.00 0.00 H new HETATM 187 N ORN A 13 19.873 2.349 0.830 1.00 0.00 N HETATM 188 CA ORN A 13 21.055 3.241 0.995 1.00 0.00 C HETATM 189 CB ORN A 13 21.162 4.176 -0.210 1.00 0.00 C HETATM 190 CG ORN A 13 22.323 5.153 0.000 1.00 0.00 C HETATM 191 CD ORN A 13 21.869 6.570 -0.354 1.00 0.00 C HETATM 192 NE ORN A 13 22.770 7.562 0.299 1.00 0.00 N HETATM 193 C ORN A 13 20.898 4.072 2.268 1.00 0.00 C HETATM 194 O ORN A 13 20.884 5.286 2.228 1.00 0.00 O HETATM 0 HG3 ORN A 13 22.660 5.116 1.036 1.00 0.00 H new HETATM 0 HG2 ORN A 13 23.171 4.866 -0.622 1.00 0.00 H new HETATM 0 HD3 ORN A 13 21.883 6.708 -1.435 1.00 0.00 H new HETATM 0 HD2 ORN A 13 20.841 6.726 -0.026 1.00 0.00 H new HETATM 0 HB3 ORN A 13 21.321 3.597 -1.120 1.00 0.00 H new HETATM 0 HB2 ORN A 13 20.230 4.726 -0.341 1.00 0.00 H new HETATM 0 HA ORN A 13 21.957 2.633 1.067 1.00 0.00 H new ATOM 204 N HIS A 14 20.783 3.434 3.400 1.00 0.00 N ATOM 205 CA HIS A 14 20.631 4.201 4.667 1.00 0.00 C ATOM 206 C HIS A 14 21.985 4.820 5.045 1.00 0.00 C ATOM 207 O HIS A 14 22.349 5.865 4.542 1.00 0.00 O ATOM 208 CB HIS A 14 20.126 3.267 5.774 1.00 0.00 C ATOM 209 CG HIS A 14 19.924 4.051 7.040 1.00 0.00 C ATOM 210 ND1 HIS A 14 19.004 5.083 7.128 1.00 0.00 N ATOM 211 CD2 HIS A 14 20.508 3.963 8.279 1.00 0.00 C ATOM 212 CE1 HIS A 14 19.059 5.571 8.381 1.00 0.00 C ATOM 213 NE2 HIS A 14 19.960 4.923 9.125 1.00 0.00 N ATOM 0 H HIS A 14 20.788 2.419 3.502 1.00 0.00 H new ATOM 0 HA HIS A 14 19.904 5.002 4.537 1.00 0.00 H new ATOM 0 HB2 HIS A 14 19.189 2.799 5.470 1.00 0.00 H new ATOM 0 HB3 HIS A 14 20.844 2.464 5.942 1.00 0.00 H new ATOM 0 HD2 HIS A 14 21.276 3.256 8.556 1.00 0.00 H new ATOM 0 HE1 HIS A 14 18.449 6.387 8.741 1.00 0.00 H new ATOM 0 HE2 HIS A 14 20.196 5.095 10.102 1.00 0.00 H new ATOM 221 N LEU A 15 22.742 4.201 5.915 1.00 0.00 N ATOM 222 CA LEU A 15 24.061 4.787 6.289 1.00 0.00 C ATOM 223 C LEU A 15 25.132 4.302 5.309 1.00 0.00 C ATOM 224 O LEU A 15 26.316 4.392 5.566 1.00 0.00 O ATOM 225 CB LEU A 15 24.425 4.372 7.725 1.00 0.00 C ATOM 226 CG LEU A 15 25.068 2.979 7.735 1.00 0.00 C ATOM 227 CD1 LEU A 15 25.552 2.652 9.150 1.00 0.00 C ATOM 228 CD2 LEU A 15 24.038 1.935 7.297 1.00 0.00 C ATOM 0 H LEU A 15 22.505 3.323 6.378 1.00 0.00 H new ATOM 0 HA LEU A 15 24.004 5.874 6.242 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.112 5.099 8.157 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.530 4.370 8.347 1.00 0.00 H new ATOM 0 HG LEU A 15 25.913 2.966 7.047 1.00 0.00 H new ATOM 0 HD11 LEU A 15 26.009 1.662 9.159 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.286 3.394 9.464 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.706 2.667 9.837 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.496 0.946 7.305 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.192 1.948 7.984 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.691 2.166 6.290 1.00 0.00 H new ATOM 240 N ASN A 16 24.719 3.790 4.185 1.00 0.00 N ATOM 241 CA ASN A 16 25.701 3.297 3.179 1.00 0.00 C ATOM 242 C ASN A 16 26.330 4.491 2.461 1.00 0.00 C ATOM 243 O ASN A 16 27.331 4.364 1.785 1.00 0.00 O ATOM 244 CB ASN A 16 24.984 2.411 2.158 1.00 0.00 C ATOM 245 CG ASN A 16 26.016 1.718 1.266 1.00 0.00 C ATOM 246 OD1 ASN A 16 26.603 2.338 0.402 1.00 0.00 O ATOM 247 ND2 ASN A 16 26.263 0.447 1.439 1.00 0.00 N ATOM 0 H ASN A 16 23.740 3.691 3.918 1.00 0.00 H new ATOM 0 HA ASN A 16 26.478 2.719 3.680 1.00 0.00 H new ATOM 0 HB2 ASN A 16 24.374 1.667 2.671 1.00 0.00 H new ATOM 0 HB3 ASN A 16 24.308 3.013 1.550 1.00 0.00 H new ATOM 0 HD21 ASN A 16 26.948 -0.024 0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 16 25.770 -0.074 2.164 1.00 0.00 H new ATOM 254 N GLU A 17 25.750 5.650 2.604 1.00 0.00 N ATOM 255 CA GLU A 17 26.315 6.851 1.931 1.00 0.00 C ATOM 256 C GLU A 17 27.681 7.172 2.537 1.00 0.00 C ATOM 257 O GLU A 17 28.651 7.380 1.836 1.00 0.00 O ATOM 258 CB GLU A 17 25.375 8.040 2.134 1.00 0.00 C ATOM 259 CG GLU A 17 24.924 8.572 0.772 1.00 0.00 C ATOM 260 CD GLU A 17 24.054 7.526 0.073 1.00 0.00 C ATOM 261 OE1 GLU A 17 24.541 6.694 -0.667 1.00 0.00 O ATOM 0 H GLU A 17 24.910 5.817 3.158 1.00 0.00 H new ATOM 0 HA GLU A 17 26.424 6.655 0.864 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.509 7.736 2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 17 25.881 8.826 2.694 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.364 9.498 0.900 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.792 8.807 0.157 1.00 0.00 H new HETATM 268 N NLE A 18 27.765 7.209 3.838 1.00 0.00 N HETATM 269 CA NLE A 18 29.068 7.512 4.492 1.00 0.00 C HETATM 270 C NLE A 18 29.797 6.203 4.792 1.00 0.00 C HETATM 271 O NLE A 18 30.581 6.113 5.716 1.00 0.00 O HETATM 272 CB NLE A 18 28.817 8.267 5.798 1.00 0.00 C HETATM 273 CG NLE A 18 30.138 8.834 6.322 1.00 0.00 C HETATM 274 CD NLE A 18 29.855 9.852 7.428 1.00 0.00 C HETATM 275 CE NLE A 18 31.107 10.696 7.677 1.00 0.00 C HETATM 0 HG3 NLE A 18 30.764 8.029 6.706 1.00 0.00 H new HETATM 0 HG2 NLE A 18 30.690 9.308 5.510 1.00 0.00 H new HETATM 0 HE3 NLE A 18 31.928 10.047 7.982 1.00 0.00 H new HETATM 0 HE2 NLE A 18 31.380 11.221 6.762 1.00 0.00 H new HETATM 0 HE1 NLE A 18 30.906 11.422 8.465 1.00 0.00 H new HETATM 0 HD3 NLE A 18 29.022 10.494 7.142 1.00 0.00 H new HETATM 0 HD2 NLE A 18 29.562 9.338 8.344 1.00 0.00 H new HETATM 0 HB3 NLE A 18 28.103 9.074 5.633 1.00 0.00 H new HETATM 0 HB2 NLE A 18 28.377 7.599 6.538 1.00 0.00 H new HETATM 0 HA NLE A 18 29.678 8.126 3.829 1.00 0.00 H new ATOM 287 N GLU A 19 29.542 5.183 4.019 1.00 0.00 N ATOM 288 CA GLU A 19 30.217 3.877 4.260 1.00 0.00 C ATOM 289 C GLU A 19 31.421 3.737 3.328 1.00 0.00 C ATOM 290 O GLU A 19 32.385 3.066 3.640 1.00 0.00 O ATOM 291 CB GLU A 19 29.232 2.739 3.986 1.00 0.00 C ATOM 292 CG GLU A 19 29.746 1.453 4.632 1.00 0.00 C ATOM 293 CD GLU A 19 28.681 0.896 5.577 1.00 0.00 C ATOM 294 OE1 GLU A 19 27.509 1.043 5.270 1.00 0.00 O ATOM 295 OE2 GLU A 19 29.055 0.334 6.593 1.00 0.00 O ATOM 0 H GLU A 19 28.895 5.198 3.231 1.00 0.00 H new ATOM 0 HA GLU A 19 30.554 3.832 5.296 1.00 0.00 H new ATOM 0 HB2 GLU A 19 28.249 2.991 4.384 1.00 0.00 H new ATOM 0 HB3 GLU A 19 29.114 2.597 2.912 1.00 0.00 H new ATOM 0 HG2 GLU A 19 29.986 0.718 3.864 1.00 0.00 H new ATOM 0 HG3 GLU A 19 30.666 1.652 5.181 1.00 0.00 H new ATOM 302 N ARG A 20 31.373 4.358 2.182 1.00 0.00 N ATOM 303 CA ARG A 20 32.513 4.253 1.229 1.00 0.00 C ATOM 304 C ARG A 20 33.533 5.338 1.531 1.00 0.00 C ATOM 305 O ARG A 20 34.684 5.045 1.699 1.00 0.00 O ATOM 306 CB ARG A 20 31.998 4.377 -0.207 1.00 0.00 C ATOM 307 CG ARG A 20 30.703 3.572 -0.363 1.00 0.00 C ATOM 308 CD ARG A 20 29.820 4.227 -1.426 1.00 0.00 C ATOM 309 NE ARG A 20 29.856 3.411 -2.672 1.00 0.00 N ATOM 310 CZ ARG A 20 30.711 3.697 -3.616 1.00 0.00 C ATOM 311 NH1 ARG A 20 30.830 4.925 -4.040 1.00 0.00 N ATOM 312 NH2 ARG A 20 31.449 2.754 -4.134 1.00 0.00 N ATOM 0 H ARG A 20 30.593 4.934 1.864 1.00 0.00 H new ATOM 0 HA ARG A 20 32.996 3.282 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 20 31.818 5.424 -0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 20 32.751 4.012 -0.906 1.00 0.00 H new ATOM 0 HG2 ARG A 20 30.933 2.545 -0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 20 30.173 3.528 0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 20 28.796 4.310 -1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 20 30.169 5.239 -1.631 1.00 0.00 H new ATOM 0 HE ARG A 20 29.212 2.628 -2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 20 30.255 5.663 -3.634 1.00 0.00 H new ATOM 0 HH12 ARG A 20 31.498 5.147 -4.778 1.00 0.00 H new ATOM 0 HH21 ARG A 20 31.358 1.794 -3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 20 32.117 2.977 -4.872 1.00 0.00 H new ATOM 326 N VAL A 21 33.151 6.581 1.655 1.00 0.00 N ATOM 327 CA VAL A 21 34.188 7.604 2.002 1.00 0.00 C ATOM 328 C VAL A 21 35.033 7.016 3.133 1.00 0.00 C ATOM 329 O VAL A 21 36.207 7.294 3.275 1.00 0.00 O ATOM 330 CB VAL A 21 33.518 8.901 2.463 1.00 0.00 C ATOM 331 CG1 VAL A 21 32.556 9.394 1.380 1.00 0.00 C ATOM 332 CG2 VAL A 21 32.737 8.638 3.752 1.00 0.00 C ATOM 0 H VAL A 21 32.199 6.928 1.536 1.00 0.00 H new ATOM 0 HA VAL A 21 34.806 7.840 1.136 1.00 0.00 H new ATOM 0 HB VAL A 21 34.281 9.659 2.644 1.00 0.00 H new ATOM 0 HG11 VAL A 21 32.080 10.317 1.709 1.00 0.00 H new ATOM 0 HG12 VAL A 21 33.109 9.579 0.459 1.00 0.00 H new ATOM 0 HG13 VAL A 21 31.793 8.637 1.199 1.00 0.00 H new ATOM 0 HG21 VAL A 21 32.259 9.560 4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 21 31.975 7.880 3.568 1.00 0.00 H new ATOM 0 HG23 VAL A 21 33.419 8.286 4.526 1.00 0.00 H new ATOM 342 N GLU A 22 34.428 6.143 3.896 1.00 0.00 N ATOM 343 CA GLU A 22 35.149 5.442 4.983 1.00 0.00 C ATOM 344 C GLU A 22 36.185 4.533 4.345 1.00 0.00 C ATOM 345 O GLU A 22 37.378 4.721 4.460 1.00 0.00 O ATOM 346 CB GLU A 22 34.139 4.558 5.751 1.00 0.00 C ATOM 347 CG GLU A 22 34.744 3.172 6.085 1.00 0.00 C ATOM 348 CD GLU A 22 34.132 2.641 7.383 1.00 0.00 C ATOM 349 OE1 GLU A 22 33.807 3.451 8.235 1.00 0.00 O ATOM 350 OE2 GLU A 22 34.001 1.434 7.502 1.00 0.00 O ATOM 0 H GLU A 22 33.445 5.886 3.804 1.00 0.00 H new ATOM 0 HA GLU A 22 35.619 6.157 5.658 1.00 0.00 H new ATOM 0 HB2 GLU A 22 33.841 5.059 6.672 1.00 0.00 H new ATOM 0 HB3 GLU A 22 33.237 4.429 5.153 1.00 0.00 H new ATOM 0 HG2 GLU A 22 34.552 2.475 5.269 1.00 0.00 H new ATOM 0 HG3 GLU A 22 35.826 3.252 6.188 1.00 0.00 H new ATOM 357 N TRP A 23 35.694 3.515 3.708 1.00 0.00 N ATOM 358 CA TRP A 23 36.569 2.518 3.080 1.00 0.00 C ATOM 359 C TRP A 23 37.459 3.223 2.066 1.00 0.00 C ATOM 360 O TRP A 23 38.670 3.163 2.140 1.00 0.00 O ATOM 361 CB TRP A 23 35.662 1.403 2.496 1.00 0.00 C ATOM 362 CG TRP A 23 35.288 1.572 1.050 1.00 0.00 C ATOM 363 CD1 TRP A 23 34.026 1.571 0.578 1.00 0.00 C ATOM 364 CD2 TRP A 23 36.143 1.678 -0.105 1.00 0.00 C ATOM 365 NE1 TRP A 23 34.058 1.689 -0.802 1.00 0.00 N ATOM 366 CE2 TRP A 23 35.354 1.753 -1.270 1.00 0.00 C ATOM 367 CE3 TRP A 23 37.510 1.722 -0.231 1.00 0.00 C ATOM 368 CZ2 TRP A 23 35.933 1.863 -2.536 1.00 0.00 C ATOM 369 CZ3 TRP A 23 38.118 1.835 -1.493 1.00 0.00 C ATOM 370 CH2 TRP A 23 37.326 1.901 -2.649 1.00 0.00 C ATOM 0 H TRP A 23 34.696 3.335 3.598 1.00 0.00 H new ATOM 0 HA TRP A 23 37.249 2.035 3.781 1.00 0.00 H new ATOM 0 HB2 TRP A 23 36.170 0.446 2.614 1.00 0.00 H new ATOM 0 HB3 TRP A 23 34.748 1.354 3.088 1.00 0.00 H new ATOM 0 HD1 TRP A 23 33.132 1.491 1.179 1.00 0.00 H new ATOM 0 HE1 TRP A 23 33.229 1.724 -1.396 1.00 0.00 H new ATOM 0 HE3 TRP A 23 38.127 1.669 0.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 35.312 1.918 -3.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 39.194 1.871 -1.573 1.00 0.00 H new ATOM 0 HH2 TRP A 23 37.790 1.981 -3.621 1.00 0.00 H new ATOM 381 N LEU A 24 36.870 3.892 1.138 1.00 0.00 N ATOM 382 CA LEU A 24 37.641 4.633 0.105 1.00 0.00 C ATOM 383 C LEU A 24 38.926 5.238 0.690 1.00 0.00 C ATOM 384 O LEU A 24 39.967 5.214 0.063 1.00 0.00 O ATOM 385 CB LEU A 24 36.743 5.742 -0.427 1.00 0.00 C ATOM 386 CG LEU A 24 36.165 5.310 -1.769 1.00 0.00 C ATOM 387 CD1 LEU A 24 34.885 4.514 -1.525 1.00 0.00 C ATOM 388 CD2 LEU A 24 35.843 6.543 -2.608 1.00 0.00 C ATOM 0 H LEU A 24 35.857 3.964 1.042 1.00 0.00 H new ATOM 0 HA LEU A 24 37.939 3.950 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.940 5.948 0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.312 6.665 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 24 36.890 4.693 -2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.464 4.200 -2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.113 3.635 -0.923 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.163 5.138 -0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.430 6.232 -3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.115 7.161 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.754 7.118 -2.774 1.00 0.00 H new ATOM 400 N ARG A 25 38.870 5.788 1.873 1.00 0.00 N ATOM 401 CA ARG A 25 40.100 6.396 2.463 1.00 0.00 C ATOM 402 C ARG A 25 40.917 5.328 3.198 1.00 0.00 C ATOM 403 O ARG A 25 42.130 5.377 3.234 1.00 0.00 O ATOM 404 CB ARG A 25 39.702 7.496 3.448 1.00 0.00 C ATOM 405 CG ARG A 25 40.954 8.040 4.137 1.00 0.00 C ATOM 406 CD ARG A 25 40.548 9.071 5.190 1.00 0.00 C ATOM 407 NE ARG A 25 39.702 10.120 4.555 1.00 0.00 N ATOM 408 CZ ARG A 25 40.192 11.310 4.336 1.00 0.00 C ATOM 409 NH1 ARG A 25 41.084 11.487 3.400 1.00 0.00 N ATOM 410 NH2 ARG A 25 39.790 12.322 5.055 1.00 0.00 N ATOM 0 H ARG A 25 38.033 5.843 2.454 1.00 0.00 H new ATOM 0 HA ARG A 25 40.706 6.819 1.662 1.00 0.00 H new ATOM 0 HB2 ARG A 25 39.185 8.299 2.923 1.00 0.00 H new ATOM 0 HB3 ARG A 25 39.008 7.101 4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 25 41.508 7.226 4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 25 41.617 8.496 3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 25 40.000 8.586 5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 25 41.435 9.523 5.633 1.00 0.00 H new ATOM 0 HE ARG A 25 38.740 9.908 4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 25 41.399 10.695 2.839 1.00 0.00 H new ATOM 0 HH12 ARG A 25 41.466 12.417 3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 25 39.094 12.183 5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 25 40.172 13.252 4.885 1.00 0.00 H new ATOM 424 N LYS A 26 40.264 4.370 3.791 1.00 0.00 N ATOM 425 CA LYS A 26 41.002 3.307 4.529 1.00 0.00 C ATOM 426 C LYS A 26 41.137 2.068 3.643 1.00 0.00 C ATOM 427 O LYS A 26 41.058 0.949 4.111 1.00 0.00 O ATOM 428 CB LYS A 26 40.227 2.943 5.796 1.00 0.00 C ATOM 429 CG LYS A 26 40.292 4.107 6.786 1.00 0.00 C ATOM 430 CD LYS A 26 39.240 3.906 7.879 1.00 0.00 C ATOM 431 CE LYS A 26 39.787 4.413 9.214 1.00 0.00 C ATOM 432 NZ LYS A 26 40.775 3.435 9.750 1.00 0.00 N ATOM 0 H LYS A 26 39.248 4.276 3.797 1.00 0.00 H new ATOM 0 HA LYS A 26 41.994 3.670 4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 26 39.189 2.720 5.549 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.648 2.044 6.247 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.286 4.166 7.229 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.118 5.050 6.267 1.00 0.00 H new ATOM 0 HD2 LYS A 26 38.326 4.441 7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 26 38.980 2.851 7.958 1.00 0.00 H new ATOM 0 HE2 LYS A 26 40.259 5.386 9.080 1.00 0.00 H new ATOM 0 HE3 LYS A 26 38.972 4.549 9.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 40.892 3.585 10.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.434 2.468 9.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.690 3.569 9.273 1.00 0.00 H new ATOM 446 N LYS A 27 41.337 2.256 2.368 1.00 0.00 N ATOM 447 CA LYS A 27 41.470 1.084 1.460 1.00 0.00 C ATOM 448 C LYS A 27 42.944 0.863 1.111 1.00 0.00 C ATOM 449 O LYS A 27 43.496 -0.192 1.354 1.00 0.00 O ATOM 450 CB LYS A 27 40.671 1.337 0.177 1.00 0.00 C ATOM 451 CG LYS A 27 40.105 0.012 -0.346 1.00 0.00 C ATOM 452 CD LYS A 27 41.189 -1.067 -0.297 1.00 0.00 C ATOM 453 CE LYS A 27 40.873 -2.155 -1.324 1.00 0.00 C ATOM 454 NZ LYS A 27 41.576 -1.851 -2.601 1.00 0.00 N ATOM 0 H LYS A 27 41.414 3.168 1.917 1.00 0.00 H new ATOM 0 HA LYS A 27 41.083 0.196 1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 27 39.860 2.038 0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 27 41.311 1.794 -0.578 1.00 0.00 H new ATOM 0 HG2 LYS A 27 39.249 -0.292 0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 27 39.748 0.136 -1.368 1.00 0.00 H new ATOM 0 HD2 LYS A 27 42.164 -0.627 -0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 27 41.242 -1.499 0.702 1.00 0.00 H new ATOM 0 HE2 LYS A 27 41.186 -3.128 -0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 27 39.798 -2.210 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 41.362 -2.591 -3.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 41.256 -0.930 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 42.602 -1.820 -2.434 1.00 0.00 H new ATOM 468 N LEU A 28 43.585 1.846 0.541 1.00 0.00 N ATOM 469 CA LEU A 28 45.021 1.685 0.175 1.00 0.00 C ATOM 470 C LEU A 28 45.901 1.945 1.400 1.00 0.00 C ATOM 471 O LEU A 28 47.111 2.001 1.303 1.00 0.00 O ATOM 472 CB LEU A 28 45.381 2.680 -0.929 1.00 0.00 C ATOM 473 CG LEU A 28 44.422 2.507 -2.107 1.00 0.00 C ATOM 474 CD1 LEU A 28 43.685 3.823 -2.362 1.00 0.00 C ATOM 475 CD2 LEU A 28 45.217 2.118 -3.355 1.00 0.00 C ATOM 0 H LEU A 28 43.177 2.753 0.313 1.00 0.00 H new ATOM 0 HA LEU A 28 45.189 0.668 -0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 28 45.324 3.699 -0.547 1.00 0.00 H new ATOM 0 HB3 LEU A 28 46.408 2.520 -1.256 1.00 0.00 H new ATOM 0 HG LEU A 28 43.699 1.725 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 28 43.001 3.700 -3.202 1.00 0.00 H new ATOM 0 HD12 LEU A 28 43.121 4.102 -1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 28 44.407 4.606 -2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 28 44.535 1.994 -4.197 1.00 0.00 H new ATOM 0 HD22 LEU A 28 45.939 2.901 -3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 28 45.744 1.181 -3.174 1.00 0.00 H new ATOM 487 N GLN A 29 45.309 2.102 2.552 1.00 0.00 N ATOM 488 CA GLN A 29 46.122 2.353 3.774 1.00 0.00 C ATOM 489 C GLN A 29 45.630 1.453 4.907 1.00 0.00 C ATOM 490 O GLN A 29 45.613 1.842 6.059 1.00 0.00 O ATOM 491 CB GLN A 29 45.985 3.816 4.197 1.00 0.00 C ATOM 492 CG GLN A 29 47.075 4.148 5.217 1.00 0.00 C ATOM 493 CD GLN A 29 46.458 4.215 6.616 1.00 0.00 C ATOM 494 OE1 GLN A 29 45.534 4.969 6.849 1.00 0.00 O ATOM 495 NE2 GLN A 29 46.932 3.452 7.563 1.00 0.00 N ATOM 0 H GLN A 29 44.300 2.067 2.699 1.00 0.00 H new ATOM 0 HA GLN A 29 47.168 2.135 3.558 1.00 0.00 H new ATOM 0 HB2 GLN A 29 46.072 4.468 3.328 1.00 0.00 H new ATOM 0 HB3 GLN A 29 45.000 3.991 4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 29 47.858 3.390 5.189 1.00 0.00 H new ATOM 0 HG3 GLN A 29 47.544 5.100 4.968 1.00 0.00 H new ATOM 0 HE21 GLN A 29 47.708 2.819 7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 29 46.527 3.489 8.498 1.00 0.00 H new ATOM 504 N ASP A 30 45.229 0.254 4.592 1.00 0.00 N ATOM 505 CA ASP A 30 44.740 -0.669 5.653 1.00 0.00 C ATOM 506 C ASP A 30 45.659 -1.889 5.727 1.00 0.00 C ATOM 507 O ASP A 30 46.222 -2.192 6.760 1.00 0.00 O ATOM 508 CB ASP A 30 43.316 -1.119 5.321 1.00 0.00 C ATOM 509 CG ASP A 30 42.635 -1.632 6.590 1.00 0.00 C ATOM 510 OD1 ASP A 30 42.028 -0.830 7.280 1.00 0.00 O ATOM 511 OD2 ASP A 30 42.732 -2.820 6.851 1.00 0.00 O ATOM 0 H ASP A 30 45.219 -0.127 3.646 1.00 0.00 H new ATOM 0 HA ASP A 30 44.742 -0.154 6.614 1.00 0.00 H new ATOM 0 HB2 ASP A 30 42.749 -0.288 4.902 1.00 0.00 H new ATOM 0 HB3 ASP A 30 43.338 -1.904 4.565 1.00 0.00 H new ATOM 516 N VAL A 31 45.817 -2.590 4.638 1.00 0.00 N ATOM 517 CA VAL A 31 46.701 -3.790 4.644 1.00 0.00 C ATOM 518 C VAL A 31 46.566 -4.530 3.313 1.00 0.00 C ATOM 519 O VAL A 31 45.770 -5.437 3.174 1.00 0.00 O ATOM 520 CB VAL A 31 46.293 -4.720 5.788 1.00 0.00 C ATOM 521 CG1 VAL A 31 44.774 -4.900 5.784 1.00 0.00 C ATOM 522 CG2 VAL A 31 46.967 -6.083 5.605 1.00 0.00 C ATOM 0 H VAL A 31 45.372 -2.384 3.744 1.00 0.00 H new ATOM 0 HA VAL A 31 47.736 -3.477 4.782 1.00 0.00 H new ATOM 0 HB VAL A 31 46.605 -4.284 6.737 1.00 0.00 H new ATOM 0 HG11 VAL A 31 44.484 -5.563 6.599 1.00 0.00 H new ATOM 0 HG12 VAL A 31 44.292 -3.931 5.915 1.00 0.00 H new ATOM 0 HG13 VAL A 31 44.462 -5.335 4.835 1.00 0.00 H new ATOM 0 HG21 VAL A 31 46.676 -6.745 6.420 1.00 0.00 H new ATOM 0 HG22 VAL A 31 46.656 -6.518 4.655 1.00 0.00 H new ATOM 0 HG23 VAL A 31 48.050 -5.957 5.609 1.00 0.00 H new ATOM 532 N HIS A 32 47.342 -4.153 2.336 1.00 0.00 N ATOM 533 CA HIS A 32 47.264 -4.835 1.015 1.00 0.00 C ATOM 534 C HIS A 32 48.481 -4.441 0.177 1.00 0.00 C ATOM 535 O HIS A 32 48.390 -4.241 -1.018 1.00 0.00 O ATOM 536 CB HIS A 32 45.977 -4.415 0.296 1.00 0.00 C ATOM 537 CG HIS A 32 46.120 -3.011 -0.225 1.00 0.00 C ATOM 538 ND1 HIS A 32 47.067 -2.130 0.274 1.00 0.00 N ATOM 539 CD2 HIS A 32 45.447 -2.323 -1.204 1.00 0.00 C ATOM 540 CE1 HIS A 32 46.939 -0.973 -0.399 1.00 0.00 C ATOM 541 NE2 HIS A 32 45.966 -1.036 -1.313 1.00 0.00 N ATOM 0 H HIS A 32 48.028 -3.401 2.396 1.00 0.00 H new ATOM 0 HA HIS A 32 47.255 -5.916 1.157 1.00 0.00 H new ATOM 0 HB2 HIS A 32 45.770 -5.099 -0.527 1.00 0.00 H new ATOM 0 HB3 HIS A 32 45.131 -4.474 0.981 1.00 0.00 H new ATOM 0 HD2 HIS A 32 44.638 -2.720 -1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 32 47.548 -0.099 -0.222 1.00 0.00 H new ATOM 0 HE2 HIS A 32 45.668 -0.300 -1.953 1.00 0.00 H new ATOM 549 N ASN A 33 49.622 -4.327 0.800 1.00 0.00 N ATOM 550 CA ASN A 33 50.851 -3.945 0.045 1.00 0.00 C ATOM 551 C ASN A 33 51.704 -5.190 -0.201 1.00 0.00 C ATOM 552 O ASN A 33 51.715 -5.741 -1.284 1.00 0.00 O ATOM 553 CB ASN A 33 51.667 -2.913 0.840 1.00 0.00 C ATOM 554 CG ASN A 33 51.314 -2.984 2.329 1.00 0.00 C ATOM 555 OD1 ASN A 33 51.935 -3.709 3.080 1.00 0.00 O ATOM 556 ND2 ASN A 33 50.335 -2.254 2.790 1.00 0.00 N ATOM 0 H ASN A 33 49.757 -4.482 1.799 1.00 0.00 H new ATOM 0 HA ASN A 33 50.558 -3.504 -0.908 1.00 0.00 H new ATOM 0 HB2 ASN A 33 52.732 -3.099 0.703 1.00 0.00 H new ATOM 0 HB3 ASN A 33 51.467 -1.911 0.460 1.00 0.00 H new ATOM 0 HD21 ASN A 33 50.092 -2.293 3.780 1.00 0.00 H new ATOM 0 HD22 ASN A 33 49.813 -1.645 2.160 1.00 0.00 H new ATOM 563 N PHE A 34 52.419 -5.639 0.793 1.00 0.00 N ATOM 564 CA PHE A 34 53.269 -6.848 0.609 1.00 0.00 C ATOM 565 C PHE A 34 54.018 -7.148 1.908 1.00 0.00 C ATOM 566 O PHE A 34 53.921 -6.348 2.824 1.00 0.00 O ATOM 567 CB PHE A 34 54.274 -6.596 -0.518 1.00 0.00 C ATOM 568 CG PHE A 34 55.116 -5.387 -0.187 1.00 0.00 C ATOM 569 CD1 PHE A 34 56.259 -5.528 0.609 1.00 0.00 C ATOM 570 CD2 PHE A 34 54.756 -4.125 -0.677 1.00 0.00 C ATOM 571 CE1 PHE A 34 57.042 -4.409 0.914 1.00 0.00 C ATOM 572 CE2 PHE A 34 55.540 -3.005 -0.371 1.00 0.00 C ATOM 573 CZ PHE A 34 56.683 -3.147 0.425 1.00 0.00 C ATOM 574 OXT PHE A 34 54.676 -8.174 1.966 1.00 0.00 O ATOM 0 H PHE A 34 52.451 -5.222 1.723 1.00 0.00 H new ATOM 0 HA PHE A 34 52.640 -7.700 0.350 1.00 0.00 H new ATOM 0 HB2 PHE A 34 54.912 -7.470 -0.652 1.00 0.00 H new ATOM 0 HB3 PHE A 34 53.748 -6.438 -1.459 1.00 0.00 H new ATOM 0 HD1 PHE A 34 56.537 -6.501 0.988 1.00 0.00 H new ATOM 0 HD2 PHE A 34 53.874 -4.015 -1.291 1.00 0.00 H new ATOM 0 HE1 PHE A 34 57.924 -4.519 1.527 1.00 0.00 H new ATOM 0 HE2 PHE A 34 55.263 -2.032 -0.749 1.00 0.00 H new ATOM 0 HZ PHE A 34 57.287 -2.284 0.662 1.00 0.00 H new TER 584 PHE A 34