USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 GLN : amide:sc= 0.0741 X(o=-7.8,f=-8) USER MOD Set 1.2: A 30 HIS : no HD1:sc= -7.71! C(o=-7.8!,f=-10!) USER MOD Set 1.3: A 31 ASN :FLIP amide:sc= -0.177 F(o=-8.8,f=-7.8) USER MOD Set 2.1: A 14 ASN : amide:sc= -0.0524 X(o=0.27,f=0.05) USER MOD Set 2.2: A 15 SER OG : rot 180:sc= 0.319 USER MOD Set 3.1: A 7 HIS : no HE2:sc= -0.131 K(o=0.55,f=-3.6) USER MOD Set 3.2: A 11 LYS NZ :NH3+ 143:sc= 0.677 (180deg=-0.0482) USER MOD Single : A 4 GLN : amide:sc= -0.177 X(o=-0.18,f=0) USER MOD Single : A 6 MET CE :methyl -136:sc= -2.05! (180deg=-4.15!) USER MOD Single : A 8 ASN : amide:sc= 0.806 K(o=0.81,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.146 X(o=-0.15,f=0) USER MOD Single : A 16 MET CE :methyl -131:sc= -0.693 (180deg=-1.99!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N GLU A 2 -12.842 -14.649 7.432 1.00 0.00 N ATOM 13 CA GLU A 2 -12.272 -13.976 6.208 1.00 0.00 C ATOM 14 C GLU A 2 -12.532 -12.458 6.261 1.00 0.00 C ATOM 15 O GLU A 2 -11.608 -11.675 6.120 1.00 0.00 O ATOM 16 CB GLU A 2 -12.927 -14.568 4.945 1.00 0.00 C ATOM 17 CG GLU A 2 -12.193 -14.080 3.679 1.00 0.00 C ATOM 18 CD GLU A 2 -12.836 -12.786 3.146 1.00 0.00 C ATOM 19 OE1 GLU A 2 -13.985 -12.837 2.733 1.00 0.00 O ATOM 20 OE2 GLU A 2 -12.164 -11.766 3.159 1.00 0.00 O ATOM 0 HA GLU A 2 -11.196 -14.147 6.179 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -12.902 -15.657 4.991 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.976 -14.275 4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -11.142 -13.903 3.907 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.227 -14.853 2.911 1.00 0.00 H new ATOM 27 N ILE A 3 -13.780 -12.049 6.460 1.00 0.00 N ATOM 28 CA ILE A 3 -14.126 -10.576 6.525 1.00 0.00 C ATOM 29 C ILE A 3 -13.276 -9.889 7.615 1.00 0.00 C ATOM 30 O ILE A 3 -12.771 -8.804 7.402 1.00 0.00 O ATOM 31 CB ILE A 3 -15.637 -10.389 6.830 1.00 0.00 C ATOM 32 CG1 ILE A 3 -16.512 -11.147 5.799 1.00 0.00 C ATOM 33 CG2 ILE A 3 -16.007 -8.897 6.804 1.00 0.00 C ATOM 34 CD1 ILE A 3 -16.169 -10.729 4.358 1.00 0.00 C ATOM 0 H ILE A 3 -14.575 -12.677 6.580 1.00 0.00 H new ATOM 0 HA ILE A 3 -13.908 -10.119 5.560 1.00 0.00 H new ATOM 0 HB ILE A 3 -15.827 -10.797 7.823 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -16.364 -12.221 5.913 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -17.565 -10.948 5.997 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -17.069 -8.782 7.020 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.424 -8.364 7.556 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.790 -8.485 5.818 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -16.800 -11.279 3.660 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -16.342 -9.659 4.239 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.122 -10.952 4.154 1.00 0.00 H new ATOM 46 N GLN A 4 -13.091 -10.531 8.759 1.00 0.00 N ATOM 47 CA GLN A 4 -12.244 -9.945 9.856 1.00 0.00 C ATOM 48 C GLN A 4 -10.775 -9.910 9.406 1.00 0.00 C ATOM 49 O GLN A 4 -10.089 -8.926 9.622 1.00 0.00 O ATOM 50 CB GLN A 4 -12.357 -10.805 11.121 1.00 0.00 C ATOM 51 CG GLN A 4 -13.375 -10.183 12.087 1.00 0.00 C ATOM 52 CD GLN A 4 -12.666 -9.171 12.998 1.00 0.00 C ATOM 53 OE1 GLN A 4 -12.305 -9.492 14.111 1.00 0.00 O ATOM 54 NE2 GLN A 4 -12.447 -7.951 12.575 1.00 0.00 N ATOM 0 H GLN A 4 -13.496 -11.442 8.976 1.00 0.00 H new ATOM 0 HA GLN A 4 -12.592 -8.935 10.071 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -12.664 -11.817 10.857 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -11.384 -10.884 11.606 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -14.169 -9.690 11.527 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -13.845 -10.962 12.688 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -12.747 -7.674 11.641 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.976 -7.278 13.180 1.00 0.00 H new ATOM 63 N LEU A 5 -10.303 -10.978 8.772 1.00 0.00 N ATOM 64 CA LEU A 5 -8.884 -11.041 8.275 1.00 0.00 C ATOM 65 C LEU A 5 -8.620 -9.864 7.315 1.00 0.00 C ATOM 66 O LEU A 5 -7.682 -9.114 7.512 1.00 0.00 O ATOM 67 CB LEU A 5 -8.656 -12.375 7.542 1.00 0.00 C ATOM 68 CG LEU A 5 -8.234 -13.464 8.540 1.00 0.00 C ATOM 69 CD1 LEU A 5 -8.536 -14.845 7.951 1.00 0.00 C ATOM 70 CD2 LEU A 5 -6.731 -13.353 8.826 1.00 0.00 C ATOM 0 H LEU A 5 -10.854 -11.815 8.579 1.00 0.00 H new ATOM 0 HA LEU A 5 -8.199 -10.974 9.120 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.569 -12.677 7.028 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.887 -12.252 6.780 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.790 -13.332 9.468 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.236 -15.617 8.660 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.604 -14.930 7.752 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.983 -14.973 7.021 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.437 -14.128 9.534 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.174 -13.480 7.898 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.513 -12.373 9.249 1.00 0.00 H new ATOM 82 N MET A 6 -9.466 -9.682 6.305 1.00 0.00 N ATOM 83 CA MET A 6 -9.295 -8.531 5.341 1.00 0.00 C ATOM 84 C MET A 6 -9.566 -7.179 6.057 1.00 0.00 C ATOM 85 O MET A 6 -8.983 -6.166 5.701 1.00 0.00 O ATOM 86 CB MET A 6 -10.241 -8.703 4.126 1.00 0.00 C ATOM 87 CG MET A 6 -11.718 -8.659 4.547 1.00 0.00 C ATOM 88 SD MET A 6 -12.749 -8.333 3.096 1.00 0.00 S ATOM 89 CE MET A 6 -14.183 -7.667 3.977 1.00 0.00 C ATOM 0 H MET A 6 -10.266 -10.284 6.111 1.00 0.00 H new ATOM 0 HA MET A 6 -8.266 -8.528 4.981 1.00 0.00 H new ATOM 0 HB2 MET A 6 -10.046 -7.915 3.398 1.00 0.00 H new ATOM 0 HB3 MET A 6 -10.031 -9.652 3.632 1.00 0.00 H new ATOM 0 HG2 MET A 6 -12.005 -9.605 5.005 1.00 0.00 H new ATOM 0 HG3 MET A 6 -11.871 -7.883 5.297 1.00 0.00 H new ATOM 0 HE1 MET A 6 -15.096 -8.091 3.559 1.00 0.00 H new ATOM 0 HE2 MET A 6 -14.114 -7.926 5.033 1.00 0.00 H new ATOM 0 HE3 MET A 6 -14.204 -6.582 3.870 1.00 0.00 H new ATOM 99 N HIS A 7 -10.432 -7.169 7.071 1.00 0.00 N ATOM 100 CA HIS A 7 -10.747 -5.910 7.839 1.00 0.00 C ATOM 101 C HIS A 7 -9.482 -5.370 8.554 1.00 0.00 C ATOM 102 O HIS A 7 -9.354 -4.172 8.745 1.00 0.00 O ATOM 103 CB HIS A 7 -11.837 -6.218 8.885 1.00 0.00 C ATOM 104 CG HIS A 7 -12.360 -4.944 9.497 1.00 0.00 C ATOM 105 ND1 HIS A 7 -13.348 -4.184 8.893 1.00 0.00 N ATOM 106 CD2 HIS A 7 -12.044 -4.291 10.662 1.00 0.00 C ATOM 107 CE1 HIS A 7 -13.590 -3.128 9.691 1.00 0.00 C ATOM 108 NE2 HIS A 7 -12.821 -3.145 10.782 1.00 0.00 N ATOM 0 H HIS A 7 -10.935 -7.995 7.396 1.00 0.00 H new ATOM 0 HA HIS A 7 -11.099 -5.150 7.141 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -12.655 -6.765 8.416 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -11.429 -6.862 9.664 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -13.808 -4.388 8.006 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -11.304 -4.618 11.377 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -14.318 -2.360 9.475 1.00 0.00 H new ATOM 116 N ASN A 8 -8.552 -6.236 8.943 1.00 0.00 N ATOM 117 CA ASN A 8 -7.302 -5.768 9.644 1.00 0.00 C ATOM 118 C ASN A 8 -6.190 -5.377 8.627 1.00 0.00 C ATOM 119 O ASN A 8 -5.014 -5.610 8.868 1.00 0.00 O ATOM 120 CB ASN A 8 -6.808 -6.892 10.575 1.00 0.00 C ATOM 121 CG ASN A 8 -7.673 -6.929 11.843 1.00 0.00 C ATOM 122 OD1 ASN A 8 -7.333 -6.325 12.838 1.00 0.00 O ATOM 123 ND2 ASN A 8 -8.789 -7.612 11.851 1.00 0.00 N ATOM 0 H ASN A 8 -8.611 -7.245 8.802 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.535 -4.876 10.225 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.858 -7.852 10.061 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.764 -6.726 10.840 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.367 -7.634 12.691 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.081 -8.122 11.017 1.00 0.00 H new ATOM 130 N LEU A 9 -6.551 -4.757 7.509 1.00 0.00 N ATOM 131 CA LEU A 9 -5.533 -4.321 6.492 1.00 0.00 C ATOM 132 C LEU A 9 -5.798 -2.849 6.132 1.00 0.00 C ATOM 133 O LEU A 9 -4.970 -1.996 6.397 1.00 0.00 O ATOM 134 CB LEU A 9 -5.627 -5.197 5.217 1.00 0.00 C ATOM 135 CG LEU A 9 -4.812 -6.510 5.341 1.00 0.00 C ATOM 136 CD1 LEU A 9 -3.418 -6.253 5.938 1.00 0.00 C ATOM 137 CD2 LEU A 9 -5.567 -7.516 6.215 1.00 0.00 C ATOM 0 H LEU A 9 -7.516 -4.537 7.264 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.533 -4.433 6.910 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.672 -5.438 5.021 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.266 -4.628 4.361 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.684 -6.918 4.338 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.874 -7.195 6.011 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.868 -5.565 5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.522 -5.817 6.931 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.987 -8.435 6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.718 -7.093 7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.534 -7.736 5.763 1.00 0.00 H new ATOM 149 N GLY A 10 -6.955 -2.550 5.549 1.00 0.00 N ATOM 150 CA GLY A 10 -7.304 -1.132 5.180 1.00 0.00 C ATOM 151 C GLY A 10 -7.676 -0.342 6.444 1.00 0.00 C ATOM 152 O GLY A 10 -7.243 0.781 6.612 1.00 0.00 O ATOM 0 H GLY A 10 -7.671 -3.237 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.459 -0.658 4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.137 -1.124 4.477 1.00 0.00 H new ATOM 156 N LYS A 11 -8.449 -0.932 7.345 1.00 0.00 N ATOM 157 CA LYS A 11 -8.811 -0.230 8.628 1.00 0.00 C ATOM 158 C LYS A 11 -7.572 -0.213 9.555 1.00 0.00 C ATOM 159 O LYS A 11 -7.371 0.728 10.302 1.00 0.00 O ATOM 160 CB LYS A 11 -9.973 -0.959 9.323 1.00 0.00 C ATOM 161 CG LYS A 11 -11.312 -0.418 8.806 1.00 0.00 C ATOM 162 CD LYS A 11 -11.761 0.779 9.661 1.00 0.00 C ATOM 163 CE LYS A 11 -12.822 0.335 10.682 1.00 0.00 C ATOM 164 NZ LYS A 11 -12.167 -0.334 11.849 1.00 0.00 N ATOM 0 H LYS A 11 -8.842 -1.868 7.243 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.124 0.791 8.409 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.906 -2.030 9.134 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.907 -0.821 10.402 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.213 -0.114 7.764 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.068 -1.203 8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.903 1.207 10.180 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.168 1.561 9.020 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.394 1.198 11.022 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.528 -0.349 10.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.671 -0.081 12.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.196 -1.365 11.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.177 -0.022 11.918 1.00 0.00 H new ATOM 178 N HIS A 12 -6.736 -1.248 9.478 1.00 0.00 N ATOM 179 CA HIS A 12 -5.483 -1.331 10.306 1.00 0.00 C ATOM 180 C HIS A 12 -4.528 -0.179 9.919 1.00 0.00 C ATOM 181 O HIS A 12 -4.095 0.584 10.765 1.00 0.00 O ATOM 182 CB HIS A 12 -4.804 -2.685 10.008 1.00 0.00 C ATOM 183 CG HIS A 12 -3.463 -2.786 10.691 1.00 0.00 C ATOM 184 ND1 HIS A 12 -3.314 -3.308 11.965 1.00 0.00 N ATOM 185 CD2 HIS A 12 -2.202 -2.427 10.282 1.00 0.00 C ATOM 186 CE1 HIS A 12 -2.005 -3.249 12.275 1.00 0.00 C ATOM 187 NE2 HIS A 12 -1.284 -2.720 11.284 1.00 0.00 N ATOM 0 H HIS A 12 -6.882 -2.047 8.862 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.723 -1.249 11.366 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.447 -3.499 10.343 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.676 -2.802 8.932 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.960 -1.984 9.327 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.589 -3.589 13.212 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.276 -2.564 11.266 1.00 0.00 H new ATOM 195 N LEU A 13 -4.196 -0.082 8.645 1.00 0.00 N ATOM 196 CA LEU A 13 -3.259 0.979 8.156 1.00 0.00 C ATOM 197 C LEU A 13 -4.029 2.309 7.946 1.00 0.00 C ATOM 198 O LEU A 13 -5.226 2.302 7.714 1.00 0.00 O ATOM 199 CB LEU A 13 -2.581 0.447 6.860 1.00 0.00 C ATOM 200 CG LEU A 13 -3.025 1.193 5.596 1.00 0.00 C ATOM 201 CD1 LEU A 13 -2.132 0.774 4.440 1.00 0.00 C ATOM 202 CD2 LEU A 13 -4.484 0.854 5.260 1.00 0.00 C ATOM 0 H LEU A 13 -4.543 -0.706 7.917 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.479 1.198 8.885 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.499 0.531 6.963 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.809 -0.613 6.747 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.945 2.267 5.766 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.438 1.298 3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.096 1.024 4.671 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.220 -0.301 4.284 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.784 1.391 4.360 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.579 -0.219 5.091 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.126 1.148 6.090 1.00 0.00 H new ATOM 214 N ASN A 14 -3.340 3.442 8.036 1.00 0.00 N ATOM 215 CA ASN A 14 -4.004 4.789 7.863 1.00 0.00 C ATOM 216 C ASN A 14 -2.991 5.929 8.097 1.00 0.00 C ATOM 217 O ASN A 14 -2.062 5.769 8.856 1.00 0.00 O ATOM 218 CB ASN A 14 -5.159 4.924 8.875 1.00 0.00 C ATOM 219 CG ASN A 14 -4.639 4.725 10.317 1.00 0.00 C ATOM 220 OD1 ASN A 14 -4.760 3.653 10.872 1.00 0.00 O ATOM 221 ND2 ASN A 14 -4.061 5.721 10.948 1.00 0.00 N ATOM 0 H ASN A 14 -2.338 3.486 8.224 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.386 4.860 6.845 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.620 5.907 8.781 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.931 4.187 8.655 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.717 5.591 11.899 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.956 6.625 10.487 1.00 0.00 H new ATOM 228 N SER A 15 -3.208 7.077 7.460 1.00 0.00 N ATOM 229 CA SER A 15 -2.325 8.310 7.605 1.00 0.00 C ATOM 230 C SER A 15 -0.799 8.001 7.566 1.00 0.00 C ATOM 231 O SER A 15 -0.194 8.118 6.519 1.00 0.00 O ATOM 232 CB SER A 15 -2.698 9.090 8.887 1.00 0.00 C ATOM 233 OG SER A 15 -2.671 8.232 10.026 1.00 0.00 O ATOM 0 H SER A 15 -3.991 7.214 6.821 1.00 0.00 H new ATOM 0 HA SER A 15 -2.521 8.931 6.731 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.002 9.916 9.031 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.691 9.526 8.777 1.00 0.00 H new ATOM 0 HG SER A 15 -2.908 8.744 10.827 1.00 0.00 H new ATOM 239 N MET A 16 -0.185 7.614 8.684 1.00 0.00 N ATOM 240 CA MET A 16 1.295 7.303 8.718 1.00 0.00 C ATOM 241 C MET A 16 1.536 5.838 8.295 1.00 0.00 C ATOM 242 O MET A 16 2.519 5.534 7.644 1.00 0.00 O ATOM 243 CB MET A 16 1.813 7.525 10.150 1.00 0.00 C ATOM 244 CG MET A 16 3.348 7.520 10.172 1.00 0.00 C ATOM 245 SD MET A 16 3.980 9.024 9.381 1.00 0.00 S ATOM 246 CE MET A 16 5.234 8.232 8.345 1.00 0.00 C ATOM 0 H MET A 16 -0.658 7.501 9.581 1.00 0.00 H new ATOM 0 HA MET A 16 1.825 7.957 8.026 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.441 8.474 10.535 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.431 6.743 10.807 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.706 7.461 11.200 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.725 6.639 9.652 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.183 8.755 8.459 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.354 7.192 8.649 1.00 0.00 H new ATOM 0 HE3 MET A 16 4.921 8.271 7.302 1.00 0.00 H new ATOM 256 N GLU A 17 0.626 4.946 8.624 1.00 0.00 N ATOM 257 CA GLU A 17 0.768 3.510 8.193 1.00 0.00 C ATOM 258 C GLU A 17 0.380 3.438 6.697 1.00 0.00 C ATOM 259 O GLU A 17 0.935 2.650 5.958 1.00 0.00 O ATOM 260 CB GLU A 17 -0.113 2.521 9.017 1.00 0.00 C ATOM 261 CG GLU A 17 -0.694 3.146 10.312 1.00 0.00 C ATOM 262 CD GLU A 17 0.415 3.372 11.350 1.00 0.00 C ATOM 263 OE1 GLU A 17 0.894 2.394 11.903 1.00 0.00 O ATOM 264 OE2 GLU A 17 0.761 4.519 11.578 1.00 0.00 O ATOM 0 H GLU A 17 -0.210 5.149 9.172 1.00 0.00 H new ATOM 0 HA GLU A 17 1.799 3.201 8.366 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.934 2.170 8.392 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.483 1.647 9.280 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.179 4.094 10.078 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.459 2.490 10.727 1.00 0.00 H new ATOM 271 N ARG A 18 -0.543 4.297 6.251 1.00 0.00 N ATOM 272 CA ARG A 18 -0.956 4.346 4.804 1.00 0.00 C ATOM 273 C ARG A 18 0.151 5.021 3.978 1.00 0.00 C ATOM 274 O ARG A 18 0.463 4.583 2.907 1.00 0.00 O ATOM 275 CB ARG A 18 -2.244 5.171 4.650 1.00 0.00 C ATOM 276 CG ARG A 18 -3.440 4.237 4.467 1.00 0.00 C ATOM 277 CD ARG A 18 -4.645 5.020 3.945 1.00 0.00 C ATOM 278 NE ARG A 18 -5.643 4.063 3.376 1.00 0.00 N ATOM 279 CZ ARG A 18 -5.569 3.703 2.119 1.00 0.00 C ATOM 280 NH1 ARG A 18 -6.175 4.417 1.200 1.00 0.00 N ATOM 281 NH2 ARG A 18 -4.892 2.630 1.786 1.00 0.00 N ATOM 0 H ARG A 18 -1.026 4.969 6.847 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.125 3.327 4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.392 5.798 5.529 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.158 5.839 3.793 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.185 3.440 3.769 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.689 3.762 5.416 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.096 5.598 4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.329 5.731 3.182 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.384 3.689 3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.701 5.249 1.466 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.120 4.140 0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.425 2.078 2.505 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.833 2.347 0.808 1.00 0.00 H new ATOM 295 N VAL A 19 0.741 6.086 4.472 1.00 0.00 N ATOM 296 CA VAL A 19 1.840 6.794 3.708 1.00 0.00 C ATOM 297 C VAL A 19 3.067 5.909 3.579 1.00 0.00 C ATOM 298 O VAL A 19 3.628 5.781 2.506 1.00 0.00 O ATOM 299 CB VAL A 19 2.171 8.109 4.403 1.00 0.00 C ATOM 300 CG1 VAL A 19 2.652 7.879 5.827 1.00 0.00 C ATOM 301 CG2 VAL A 19 3.258 8.850 3.660 1.00 0.00 C ATOM 0 H VAL A 19 0.513 6.502 5.375 1.00 0.00 H new ATOM 0 HA VAL A 19 1.494 7.010 2.697 1.00 0.00 H new ATOM 0 HB VAL A 19 1.253 8.696 4.416 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.879 8.838 6.294 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.872 7.374 6.397 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.550 7.261 5.812 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.478 9.786 4.174 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.158 8.236 3.624 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.924 9.064 2.645 1.00 0.00 H new ATOM 311 N GLU A 20 3.430 5.256 4.639 1.00 0.00 N ATOM 312 CA GLU A 20 4.562 4.299 4.600 1.00 0.00 C ATOM 313 C GLU A 20 4.143 3.093 3.759 1.00 0.00 C ATOM 314 O GLU A 20 4.962 2.460 3.127 1.00 0.00 O ATOM 315 CB GLU A 20 4.834 3.888 6.009 1.00 0.00 C ATOM 316 CG GLU A 20 5.497 5.076 6.686 1.00 0.00 C ATOM 317 CD GLU A 20 6.248 4.633 7.942 1.00 0.00 C ATOM 318 OE1 GLU A 20 7.401 4.254 7.813 1.00 0.00 O ATOM 319 OE2 GLU A 20 5.659 4.687 9.009 1.00 0.00 O ATOM 0 H GLU A 20 2.981 5.347 5.550 1.00 0.00 H new ATOM 0 HA GLU A 20 5.458 4.738 4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.910 3.617 6.519 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.483 3.013 6.039 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.188 5.556 5.993 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.743 5.818 6.950 1.00 0.00 H new ATOM 326 N TRP A 21 2.846 2.846 3.687 1.00 0.00 N ATOM 327 CA TRP A 21 2.303 1.764 2.816 1.00 0.00 C ATOM 328 C TRP A 21 2.482 2.209 1.377 1.00 0.00 C ATOM 329 O TRP A 21 2.783 1.415 0.505 1.00 0.00 O ATOM 330 CB TRP A 21 0.798 1.650 3.036 1.00 0.00 C ATOM 331 CG TRP A 21 0.239 0.482 2.312 1.00 0.00 C ATOM 332 CD1 TRP A 21 0.627 -0.782 2.492 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.793 0.466 1.297 1.00 0.00 C ATOM 334 NE1 TRP A 21 -0.121 -1.600 1.664 1.00 0.00 N ATOM 335 CE2 TRP A 21 -1.009 -0.869 0.899 1.00 0.00 C ATOM 336 CE3 TRP A 21 -1.557 1.474 0.695 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -1.957 -1.195 -0.070 1.00 0.00 C ATOM 338 CZ3 TRP A 21 -2.506 1.157 -0.279 1.00 0.00 C ATOM 339 CH2 TRP A 21 -2.708 -0.176 -0.663 1.00 0.00 C ATOM 0 H TRP A 21 2.138 3.363 4.208 1.00 0.00 H new ATOM 0 HA TRP A 21 2.806 0.822 3.036 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.589 1.555 4.102 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.307 2.562 2.695 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.398 -1.112 3.172 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.028 -2.615 1.624 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.411 2.504 0.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -2.110 -2.224 -0.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.087 1.943 -0.739 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.444 -0.416 -1.417 1.00 0.00 H new ATOM 350 N LEU A 22 2.270 3.494 1.141 1.00 0.00 N ATOM 351 CA LEU A 22 2.387 4.027 -0.238 1.00 0.00 C ATOM 352 C LEU A 22 3.875 4.063 -0.642 1.00 0.00 C ATOM 353 O LEU A 22 4.229 3.685 -1.745 1.00 0.00 O ATOM 354 CB LEU A 22 1.759 5.436 -0.330 1.00 0.00 C ATOM 355 CG LEU A 22 0.276 5.369 -0.778 1.00 0.00 C ATOM 356 CD1 LEU A 22 0.116 4.485 -2.024 1.00 0.00 C ATOM 357 CD2 LEU A 22 -0.597 4.803 0.346 1.00 0.00 C ATOM 0 H LEU A 22 2.023 4.182 1.852 1.00 0.00 H new ATOM 0 HA LEU A 22 1.845 3.377 -0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.825 5.929 0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.326 6.043 -1.036 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.042 6.384 -1.016 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.934 4.455 -2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.709 4.897 -2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.459 3.475 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.635 4.763 0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.258 3.799 0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.521 5.444 1.224 1.00 0.00 H new ATOM 369 N ARG A 23 4.743 4.472 0.275 1.00 0.00 N ATOM 370 CA ARG A 23 6.223 4.496 0.014 1.00 0.00 C ATOM 371 C ARG A 23 6.747 3.041 -0.105 1.00 0.00 C ATOM 372 O ARG A 23 7.655 2.772 -0.873 1.00 0.00 O ATOM 373 CB ARG A 23 6.917 5.210 1.189 1.00 0.00 C ATOM 374 CG ARG A 23 8.426 5.344 0.934 1.00 0.00 C ATOM 375 CD ARG A 23 9.164 5.467 2.272 1.00 0.00 C ATOM 376 NE ARG A 23 9.326 4.113 2.893 1.00 0.00 N ATOM 377 CZ ARG A 23 8.685 3.810 3.997 1.00 0.00 C ATOM 378 NH1 ARG A 23 9.064 4.329 5.141 1.00 0.00 N ATOM 379 NH2 ARG A 23 7.668 2.987 3.953 1.00 0.00 N ATOM 0 H ARG A 23 4.476 4.794 1.205 1.00 0.00 H new ATOM 0 HA ARG A 23 6.435 5.026 -0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.479 6.198 1.330 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.748 4.652 2.110 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.791 4.476 0.384 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.624 6.220 0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.141 5.925 2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.609 6.121 2.945 1.00 0.00 H new ATOM 0 HE ARG A 23 9.937 3.424 2.455 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.858 4.969 5.173 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.565 4.093 5.999 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.376 2.584 3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.167 2.749 4.809 1.00 0.00 H new ATOM 393 N LYS A 24 6.149 2.106 0.631 1.00 0.00 N ATOM 394 CA LYS A 24 6.569 0.664 0.558 1.00 0.00 C ATOM 395 C LYS A 24 6.017 0.032 -0.738 1.00 0.00 C ATOM 396 O LYS A 24 6.575 -0.919 -1.232 1.00 0.00 O ATOM 397 CB LYS A 24 6.031 -0.096 1.785 1.00 0.00 C ATOM 398 CG LYS A 24 6.781 -1.425 1.962 1.00 0.00 C ATOM 399 CD LYS A 24 6.027 -2.550 1.234 1.00 0.00 C ATOM 400 CE LYS A 24 6.036 -3.825 2.079 1.00 0.00 C ATOM 401 NZ LYS A 24 7.273 -4.615 1.791 1.00 0.00 N ATOM 0 H LYS A 24 5.384 2.292 1.280 1.00 0.00 H new ATOM 0 HA LYS A 24 7.657 0.602 0.552 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.146 0.516 2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.965 -0.286 1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.793 -1.338 1.566 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.873 -1.663 3.022 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.000 -2.242 1.038 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.492 -2.743 0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.994 -3.571 3.138 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.152 -4.424 1.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.274 -5.480 2.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.295 -4.871 0.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.111 -4.044 2.022 1.00 0.00 H new ATOM 415 N LYS A 25 4.947 0.575 -1.307 1.00 0.00 N ATOM 416 CA LYS A 25 4.397 0.030 -2.595 1.00 0.00 C ATOM 417 C LYS A 25 5.481 0.130 -3.685 1.00 0.00 C ATOM 418 O LYS A 25 5.663 -0.790 -4.466 1.00 0.00 O ATOM 419 CB LYS A 25 3.157 0.825 -2.987 1.00 0.00 C ATOM 420 CG LYS A 25 1.980 0.305 -2.164 1.00 0.00 C ATOM 421 CD LYS A 25 1.196 -0.708 -3.000 1.00 0.00 C ATOM 422 CE LYS A 25 -0.303 -0.416 -2.900 1.00 0.00 C ATOM 423 NZ LYS A 25 -0.676 0.688 -3.837 1.00 0.00 N ATOM 0 H LYS A 25 4.436 1.373 -0.928 1.00 0.00 H new ATOM 0 HA LYS A 25 4.115 -1.016 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.312 1.888 -2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.955 0.714 -4.052 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.339 -0.162 -1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.333 1.131 -1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.516 -0.659 -4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.403 -1.719 -2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.873 -1.314 -3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.560 -0.138 -1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.696 0.878 -3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.144 1.547 -3.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.448 0.408 -4.812 1.00 0.00 H new ATOM 437 N LEU A 26 6.259 1.205 -3.670 1.00 0.00 N ATOM 438 CA LEU A 26 7.408 1.346 -4.618 1.00 0.00 C ATOM 439 C LEU A 26 8.565 0.521 -4.023 1.00 0.00 C ATOM 440 O LEU A 26 9.306 -0.133 -4.740 1.00 0.00 O ATOM 441 CB LEU A 26 7.833 2.822 -4.738 1.00 0.00 C ATOM 442 CG LEU A 26 6.670 3.671 -5.282 1.00 0.00 C ATOM 443 CD1 LEU A 26 6.208 4.661 -4.207 1.00 0.00 C ATOM 444 CD2 LEU A 26 7.135 4.446 -6.520 1.00 0.00 C ATOM 0 H LEU A 26 6.137 1.991 -3.032 1.00 0.00 H new ATOM 0 HA LEU A 26 7.134 0.999 -5.614 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.142 3.199 -3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.695 2.907 -5.400 1.00 0.00 H new ATOM 0 HG LEU A 26 5.842 3.015 -5.552 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.385 5.261 -4.595 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.874 4.112 -3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.036 5.315 -3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.311 5.047 -6.904 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.965 5.099 -6.250 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.461 3.744 -7.288 1.00 0.00 H new ATOM 456 N GLN A 27 8.691 0.531 -2.694 1.00 0.00 N ATOM 457 CA GLN A 27 9.748 -0.255 -2.002 1.00 0.00 C ATOM 458 C GLN A 27 9.203 -1.656 -1.620 1.00 0.00 C ATOM 459 O GLN A 27 9.208 -2.052 -0.459 1.00 0.00 O ATOM 460 CB GLN A 27 10.215 0.508 -0.751 1.00 0.00 C ATOM 461 CG GLN A 27 11.545 1.189 -1.050 1.00 0.00 C ATOM 462 CD GLN A 27 12.412 1.207 0.215 1.00 0.00 C ATOM 463 OE1 GLN A 27 12.496 2.212 0.891 1.00 0.00 O ATOM 464 NE2 GLN A 27 13.060 0.127 0.574 1.00 0.00 N ATOM 0 H GLN A 27 8.087 1.065 -2.069 1.00 0.00 H new ATOM 0 HA GLN A 27 10.599 -0.391 -2.669 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.470 1.249 -0.462 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.324 -0.178 0.089 1.00 0.00 H new ATOM 0 HG2 GLN A 27 12.063 0.661 -1.850 1.00 0.00 H new ATOM 0 HG3 GLN A 27 11.373 2.207 -1.399 1.00 0.00 H new ATOM 0 HE21 GLN A 27 12.992 -0.720 0.009 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.632 0.133 1.418 1.00 0.00 H new ATOM 473 N ASP A 28 8.779 -2.424 -2.611 1.00 0.00 N ATOM 474 CA ASP A 28 8.289 -3.820 -2.362 1.00 0.00 C ATOM 475 C ASP A 28 9.337 -4.829 -2.911 1.00 0.00 C ATOM 476 O ASP A 28 9.583 -5.854 -2.298 1.00 0.00 O ATOM 477 CB ASP A 28 6.913 -4.029 -3.028 1.00 0.00 C ATOM 478 CG ASP A 28 5.827 -4.142 -1.947 1.00 0.00 C ATOM 479 OD1 ASP A 28 5.877 -5.086 -1.169 1.00 0.00 O ATOM 480 OD2 ASP A 28 4.963 -3.282 -1.912 1.00 0.00 O ATOM 0 H ASP A 28 8.754 -2.134 -3.589 1.00 0.00 H new ATOM 0 HA ASP A 28 8.167 -3.985 -1.291 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.691 -3.196 -3.695 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.927 -4.932 -3.639 1.00 0.00 H new ATOM 485 N VAL A 29 9.967 -4.528 -4.049 1.00 0.00 N ATOM 486 CA VAL A 29 11.026 -5.437 -4.644 1.00 0.00 C ATOM 487 C VAL A 29 12.303 -4.651 -4.982 1.00 0.00 C ATOM 488 O VAL A 29 13.331 -5.168 -4.687 1.00 0.00 O ATOM 489 CB VAL A 29 10.484 -6.168 -5.887 1.00 0.00 C ATOM 490 CG1 VAL A 29 9.440 -7.197 -5.443 1.00 0.00 C ATOM 491 CG2 VAL A 29 9.835 -5.172 -6.863 1.00 0.00 C ATOM 0 H VAL A 29 9.787 -3.683 -4.591 1.00 0.00 H new ATOM 0 HA VAL A 29 11.284 -6.187 -3.896 1.00 0.00 H new ATOM 0 HB VAL A 29 11.311 -6.663 -6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.050 -7.720 -6.316 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.902 -7.916 -4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.623 -6.689 -4.930 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.459 -5.709 -7.734 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.010 -4.662 -6.367 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.576 -4.439 -7.181 1.00 0.00 H new ATOM 501 N HIS A 30 12.238 -3.408 -5.530 1.00 0.00 N ATOM 502 CA HIS A 30 13.483 -2.523 -5.814 1.00 0.00 C ATOM 503 C HIS A 30 14.802 -3.372 -5.760 1.00 0.00 C ATOM 504 O HIS A 30 15.046 -4.174 -6.647 1.00 0.00 O ATOM 505 CB HIS A 30 13.492 -1.344 -4.761 1.00 0.00 C ATOM 506 CG HIS A 30 13.074 -1.845 -3.370 1.00 0.00 C ATOM 507 ND1 HIS A 30 11.813 -2.329 -3.130 1.00 0.00 N ATOM 508 CD2 HIS A 30 13.772 -2.090 -2.212 1.00 0.00 C ATOM 509 CE1 HIS A 30 11.803 -2.866 -1.908 1.00 0.00 C ATOM 510 NE2 HIS A 30 12.965 -2.739 -1.301 1.00 0.00 N ATOM 0 H HIS A 30 11.358 -2.966 -5.795 1.00 0.00 H new ATOM 0 HA HIS A 30 13.432 -2.107 -6.820 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.489 -0.906 -4.709 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.813 -0.556 -5.087 1.00 0.00 H new ATOM 0 HD2 HIS A 30 14.802 -1.815 -2.040 1.00 0.00 H new ATOM 0 HE1 HIS A 30 10.943 -3.348 -1.468 1.00 0.00 H new ATOM 0 HE2 HIS A 30 13.214 -3.052 -0.363 1.00 0.00 H new ATOM 518 N ASN A 31 15.565 -3.293 -4.672 1.00 0.00 N ATOM 519 CA ASN A 31 16.758 -4.181 -4.459 1.00 0.00 C ATOM 520 C ASN A 31 16.168 -5.514 -3.990 1.00 0.00 C ATOM 521 O ASN A 31 16.463 -6.563 -4.529 1.00 0.00 O ATOM 522 CB ASN A 31 17.634 -3.688 -3.289 1.00 0.00 C ATOM 523 CG ASN A 31 17.710 -2.147 -3.256 1.00 0.00 C ATOM 524 OD1 ASN A 31 17.091 -1.498 -2.299 1.00 0.00 O flip ATOM 525 ND2 ASN A 31 18.332 -1.537 -4.099 1.00 0.00 N flip ATOM 0 H ASN A 31 15.398 -2.632 -3.913 1.00 0.00 H new ATOM 0 HA ASN A 31 17.360 -4.221 -5.367 1.00 0.00 H new ATOM 0 HB2 ASN A 31 17.226 -4.054 -2.347 1.00 0.00 H new ATOM 0 HB3 ASN A 31 18.638 -4.102 -3.384 1.00 0.00 H new ATOM 0 HD21 ASN A 31 18.813 -2.042 -4.843 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.374 -0.518 -4.064 1.00 0.00 H new ATOM 532 N PHE A 32 15.277 -5.395 -2.988 1.00 0.00 N ATOM 533 CA PHE A 32 14.512 -6.504 -2.363 1.00 0.00 C ATOM 534 C PHE A 32 14.297 -6.201 -0.855 1.00 0.00 C ATOM 535 O PHE A 32 13.285 -6.606 -0.325 1.00 0.00 O ATOM 536 CB PHE A 32 15.159 -7.877 -2.526 1.00 0.00 C ATOM 537 CG PHE A 32 14.263 -8.850 -1.835 1.00 0.00 C ATOM 538 CD1 PHE A 32 13.019 -9.125 -2.390 1.00 0.00 C ATOM 539 CD2 PHE A 32 14.642 -9.389 -0.612 1.00 0.00 C ATOM 540 CE1 PHE A 32 12.133 -9.971 -1.724 1.00 0.00 C ATOM 541 CE2 PHE A 32 13.759 -10.234 0.068 1.00 0.00 C ATOM 542 CZ PHE A 32 12.502 -10.529 -0.490 1.00 0.00 C ATOM 0 H PHE A 32 15.058 -4.490 -2.571 1.00 0.00 H new ATOM 0 HA PHE A 32 13.560 -6.554 -2.891 1.00 0.00 H new ATOM 0 HB2 PHE A 32 15.269 -8.132 -3.580 1.00 0.00 H new ATOM 0 HB3 PHE A 32 16.157 -7.890 -2.089 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.739 -8.684 -3.335 1.00 0.00 H new ATOM 0 HD2 PHE A 32 15.609 -9.158 -0.190 1.00 0.00 H new ATOM 0 HE1 PHE A 32 11.169 -10.196 -2.155 1.00 0.00 H new ATOM 0 HE2 PHE A 32 14.042 -10.659 1.020 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.821 -11.185 0.031 1.00 0.00 H new