USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 509 hydrogens (10 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 Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.688 K(o=-0.69,f=-3.4!) USER MOD Single : A 16 ASN : amide:sc= -4.59! C(o=-4.6!,f=-5.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 21 GLN : amide:sc= -0.142 X(o=-0.14,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.981 K(o=-0.98,f=-2.8!) USER MOD Single : B 3 GLN : amide:sc= -0.0513 X(o=-0.051,f=-0.34) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0212) USER MOD Single : B 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 16 ASN : amide:sc= -4.55! C(o=-4.5!,f=-10!) USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 LYS NZ :NH3+ -137:sc= 0.638 (180deg=0.0125) USER MOD Single : B 21 GLN : amide:sc= -0.0877 K(o=-0.088,f=-1.7!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : B 28 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-0.47) USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -20.912 4.917 -3.117 1.00 0.00 C HETATM 2 O ACE A 0 -21.793 4.167 -2.700 1.00 0.00 O HETATM 3 CH3 ACE A 0 -20.735 6.315 -2.535 1.00 0.00 C HETATM 0 H1 ACE A 0 -19.736 6.408 -2.109 1.00 0.00 H new HETATM 0 H2 ACE A 0 -20.863 7.056 -3.324 1.00 0.00 H new HETATM 0 H3 ACE A 0 -21.479 6.482 -1.756 1.00 0.00 H new ATOM 7 N GLU A 1 -20.067 4.574 -4.084 1.00 0.00 N ATOM 8 CA GLU A 1 -20.129 3.265 -4.724 1.00 0.00 C ATOM 9 C GLU A 1 -19.394 2.219 -3.894 1.00 0.00 C ATOM 10 O GLU A 1 -18.224 2.391 -3.553 1.00 0.00 O ATOM 11 CB GLU A 1 -19.529 3.332 -6.130 1.00 0.00 C ATOM 12 CG GLU A 1 -20.471 3.924 -7.166 1.00 0.00 C ATOM 13 CD GLU A 1 -21.599 2.980 -7.534 1.00 0.00 C ATOM 14 OE1 GLU A 1 -21.914 2.085 -6.721 1.00 0.00 O ATOM 15 OE2 GLU A 1 -22.167 3.135 -8.635 1.00 0.00 O ATOM 0 H GLU A 1 -19.332 5.184 -4.441 1.00 0.00 H new ATOM 0 HA GLU A 1 -21.177 2.973 -4.798 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.616 3.927 -6.099 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.244 2.327 -6.442 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -20.891 4.853 -6.781 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -19.906 4.177 -8.063 1.00 0.00 H new ATOM 22 N VAL A 2 -20.088 1.133 -3.571 1.00 0.00 N ATOM 23 CA VAL A 2 -19.502 0.057 -2.781 1.00 0.00 C ATOM 24 C VAL A 2 -18.399 -0.655 -3.556 1.00 0.00 C ATOM 25 O VAL A 2 -17.288 -0.829 -3.055 1.00 0.00 O ATOM 26 CB VAL A 2 -20.566 -0.975 -2.360 1.00 0.00 C ATOM 27 CG1 VAL A 2 -19.980 -1.974 -1.374 1.00 0.00 C ATOM 28 CG2 VAL A 2 -21.780 -0.278 -1.766 1.00 0.00 C ATOM 0 H VAL A 2 -21.058 0.975 -3.845 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.078 0.515 -1.888 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.887 -1.521 -3.247 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.746 -2.695 -1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.145 -2.497 -1.839 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.629 -1.447 -0.487 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.521 -1.023 -1.475 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -21.478 0.295 -0.890 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.213 0.394 -2.507 1.00 0.00 H new ATOM 38 N ALA A 3 -18.713 -1.067 -4.780 1.00 0.00 N ATOM 39 CA ALA A 3 -17.749 -1.761 -5.625 1.00 0.00 C ATOM 40 C ALA A 3 -16.516 -0.899 -5.873 1.00 0.00 C ATOM 41 O ALA A 3 -15.394 -1.404 -5.923 1.00 0.00 O ATOM 42 CB ALA A 3 -18.394 -2.157 -6.944 1.00 0.00 C ATOM 0 H ALA A 3 -19.629 -0.932 -5.209 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.429 -2.664 -5.105 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.663 -2.674 -7.566 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.239 -2.818 -6.752 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.742 -1.263 -7.461 1.00 0.00 H new ATOM 48 N GLN A 4 -16.732 0.402 -6.029 1.00 0.00 N ATOM 49 CA GLN A 4 -15.637 1.335 -6.272 1.00 0.00 C ATOM 50 C GLN A 4 -14.628 1.301 -5.128 1.00 0.00 C ATOM 51 O GLN A 4 -13.424 1.439 -5.346 1.00 0.00 O ATOM 52 CB GLN A 4 -16.180 2.755 -6.445 1.00 0.00 C ATOM 53 CG GLN A 4 -16.764 3.018 -7.823 1.00 0.00 C ATOM 54 CD GLN A 4 -15.713 3.436 -8.832 1.00 0.00 C ATOM 55 OE1 GLN A 4 -15.203 2.612 -9.592 1.00 0.00 O ATOM 56 NE2 GLN A 4 -15.383 4.722 -8.844 1.00 0.00 N ATOM 0 H GLN A 4 -17.655 0.835 -5.992 1.00 0.00 H new ATOM 0 HA GLN A 4 -15.130 1.031 -7.188 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.948 2.936 -5.693 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -15.377 3.468 -6.258 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.266 2.118 -8.179 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.522 3.798 -7.749 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.831 5.370 -8.196 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -14.681 5.062 -9.501 1.00 0.00 H new ATOM 65 N LEU A 5 -15.127 1.115 -3.911 1.00 0.00 N ATOM 66 CA LEU A 5 -14.269 1.061 -2.733 1.00 0.00 C ATOM 67 C LEU A 5 -13.709 -0.343 -2.532 1.00 0.00 C ATOM 68 O LEU A 5 -12.565 -0.510 -2.110 1.00 0.00 O ATOM 69 CB LEU A 5 -15.048 1.497 -1.489 1.00 0.00 C ATOM 70 CG LEU A 5 -15.272 3.005 -1.360 1.00 0.00 C ATOM 71 CD1 LEU A 5 -16.505 3.291 -0.519 1.00 0.00 C ATOM 72 CD2 LEU A 5 -14.046 3.674 -0.759 1.00 0.00 C ATOM 0 H LEU A 5 -16.121 0.999 -3.714 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.435 1.745 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.018 1.000 -1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.515 1.147 -0.605 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.435 3.417 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -16.648 4.369 -0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.379 2.843 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.373 2.867 0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.222 4.746 -0.674 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.853 3.258 0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.183 3.497 -1.402 1.00 0.00 H new ATOM 84 N GLU A 6 -14.522 -1.348 -2.838 1.00 0.00 N ATOM 85 CA GLU A 6 -14.108 -2.739 -2.690 1.00 0.00 C ATOM 86 C GLU A 6 -12.920 -3.052 -3.595 1.00 0.00 C ATOM 87 O GLU A 6 -11.942 -3.662 -3.164 1.00 0.00 O ATOM 88 CB GLU A 6 -15.271 -3.678 -3.018 1.00 0.00 C ATOM 89 CG GLU A 6 -16.313 -3.762 -1.915 1.00 0.00 C ATOM 90 CD GLU A 6 -16.752 -5.186 -1.634 1.00 0.00 C ATOM 91 OE1 GLU A 6 -15.890 -6.012 -1.266 1.00 0.00 O ATOM 92 OE2 GLU A 6 -17.957 -5.476 -1.783 1.00 0.00 O ATOM 0 H GLU A 6 -15.471 -1.226 -3.190 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.806 -2.893 -1.654 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.752 -3.341 -3.936 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -14.878 -4.676 -3.212 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.907 -3.324 -1.003 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -17.182 -3.167 -2.195 1.00 0.00 H new ATOM 99 N LYS A 7 -13.013 -2.629 -4.852 1.00 0.00 N ATOM 100 CA LYS A 7 -11.947 -2.865 -5.818 1.00 0.00 C ATOM 101 C LYS A 7 -10.666 -2.156 -5.400 1.00 0.00 C ATOM 102 O LYS A 7 -9.566 -2.676 -5.592 1.00 0.00 O ATOM 103 CB LYS A 7 -12.376 -2.392 -7.209 1.00 0.00 C ATOM 104 CG LYS A 7 -13.772 -2.844 -7.603 1.00 0.00 C ATOM 105 CD LYS A 7 -13.731 -3.905 -8.690 1.00 0.00 C ATOM 106 CE LYS A 7 -13.151 -3.356 -9.984 1.00 0.00 C ATOM 107 NZ LYS A 7 -14.214 -2.884 -10.913 1.00 0.00 N ATOM 0 H LYS A 7 -13.815 -2.121 -5.225 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.752 -3.937 -5.850 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -12.333 -1.303 -7.242 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.662 -2.762 -7.945 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.288 -3.239 -6.728 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.348 -1.987 -7.952 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.132 -4.751 -8.352 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.738 -4.280 -8.872 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.475 -2.532 -9.758 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.559 -4.129 -10.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.777 -2.517 -11.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.845 -3.676 -11.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.763 -2.128 -10.456 1.00 0.00 H new ATOM 121 N GLU A 8 -10.812 -0.968 -4.827 1.00 0.00 N ATOM 122 CA GLU A 8 -9.661 -0.192 -4.383 1.00 0.00 C ATOM 123 C GLU A 8 -8.896 -0.924 -3.282 1.00 0.00 C ATOM 124 O GLU A 8 -7.729 -0.629 -3.027 1.00 0.00 O ATOM 125 CB GLU A 8 -10.105 1.182 -3.892 1.00 0.00 C ATOM 126 CG GLU A 8 -9.002 2.228 -3.944 1.00 0.00 C ATOM 127 CD GLU A 8 -9.447 3.515 -4.612 1.00 0.00 C ATOM 128 OE1 GLU A 8 -10.107 3.437 -5.670 1.00 0.00 O ATOM 129 OE2 GLU A 8 -9.136 4.599 -4.077 1.00 0.00 O ATOM 0 H GLU A 8 -11.714 -0.522 -4.659 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.992 -0.064 -5.234 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.946 1.521 -4.497 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.464 1.094 -2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.666 2.447 -2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.146 1.821 -4.482 1.00 0.00 H new ATOM 136 N VAL A 9 -9.555 -1.884 -2.635 1.00 0.00 N ATOM 137 CA VAL A 9 -8.925 -2.656 -1.571 1.00 0.00 C ATOM 138 C VAL A 9 -7.987 -3.708 -2.156 1.00 0.00 C ATOM 139 O VAL A 9 -6.786 -3.700 -1.887 1.00 0.00 O ATOM 140 CB VAL A 9 -9.976 -3.344 -0.672 1.00 0.00 C ATOM 141 CG1 VAL A 9 -9.311 -4.296 0.316 1.00 0.00 C ATOM 142 CG2 VAL A 9 -10.805 -2.304 0.066 1.00 0.00 C ATOM 0 H VAL A 9 -10.522 -2.144 -2.830 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.352 -1.959 -0.959 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.638 -3.929 -1.311 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.073 -4.767 0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.763 -5.063 -0.231 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.621 -3.739 0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.541 -2.805 0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.152 -1.693 0.688 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.318 -1.668 -0.656 1.00 0.00 H new ATOM 152 N ALA A 10 -8.543 -4.607 -2.963 1.00 0.00 N ATOM 153 CA ALA A 10 -7.753 -5.658 -3.592 1.00 0.00 C ATOM 154 C ALA A 10 -6.604 -5.061 -4.398 1.00 0.00 C ATOM 155 O ALA A 10 -5.572 -5.702 -4.598 1.00 0.00 O ATOM 156 CB ALA A 10 -8.634 -6.522 -4.482 1.00 0.00 C ATOM 0 H ALA A 10 -9.536 -4.628 -3.196 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.330 -6.285 -2.807 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.030 -7.302 -4.945 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.420 -6.980 -3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.084 -5.904 -5.258 1.00 0.00 H new ATOM 162 N GLN A 11 -6.792 -3.827 -4.855 1.00 0.00 N ATOM 163 CA GLN A 11 -5.775 -3.135 -5.636 1.00 0.00 C ATOM 164 C GLN A 11 -4.526 -2.889 -4.795 1.00 0.00 C ATOM 165 O GLN A 11 -3.405 -3.126 -5.248 1.00 0.00 O ATOM 166 CB GLN A 11 -6.325 -1.806 -6.161 1.00 0.00 C ATOM 167 CG GLN A 11 -5.315 -1.000 -6.961 1.00 0.00 C ATOM 168 CD GLN A 11 -4.754 0.172 -6.180 1.00 0.00 C ATOM 169 OE1 GLN A 11 -5.438 0.755 -5.337 1.00 0.00 O ATOM 170 NE2 GLN A 11 -3.504 0.523 -6.455 1.00 0.00 N ATOM 0 H GLN A 11 -7.642 -3.285 -4.697 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.504 -3.766 -6.483 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.195 -2.005 -6.787 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.669 -1.207 -5.318 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.497 -1.652 -7.268 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.789 -0.632 -7.871 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.974 0.012 -7.161 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.073 1.304 -5.960 1.00 0.00 H new ATOM 179 N LEU A 12 -4.725 -2.412 -3.570 1.00 0.00 N ATOM 180 CA LEU A 12 -3.613 -2.134 -2.669 1.00 0.00 C ATOM 181 C LEU A 12 -3.215 -3.383 -1.889 1.00 0.00 C ATOM 182 O LEU A 12 -2.047 -3.572 -1.559 1.00 0.00 O ATOM 183 CB LEU A 12 -3.982 -1.014 -1.695 1.00 0.00 C ATOM 184 CG LEU A 12 -4.499 0.269 -2.346 1.00 0.00 C ATOM 185 CD1 LEU A 12 -5.194 1.145 -1.315 1.00 0.00 C ATOM 186 CD2 LEU A 12 -3.358 1.027 -3.007 1.00 0.00 C ATOM 0 H LEU A 12 -5.645 -2.210 -3.179 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.764 -1.817 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.743 -1.387 -1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.104 -0.771 -1.096 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.224 -0.001 -3.114 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.556 2.054 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.035 0.602 -0.884 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.489 1.407 -0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.744 1.938 -3.466 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.611 1.287 -2.257 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.901 0.401 -3.773 1.00 0.00 H new ATOM 198 N GLU A 13 -4.192 -4.231 -1.592 1.00 0.00 N ATOM 199 CA GLU A 13 -3.935 -5.457 -0.846 1.00 0.00 C ATOM 200 C GLU A 13 -2.940 -6.351 -1.582 1.00 0.00 C ATOM 201 O GLU A 13 -2.265 -7.180 -0.970 1.00 0.00 O ATOM 202 CB GLU A 13 -5.240 -6.216 -0.604 1.00 0.00 C ATOM 203 CG GLU A 13 -5.929 -5.841 0.697 1.00 0.00 C ATOM 204 CD GLU A 13 -7.207 -6.624 0.927 1.00 0.00 C ATOM 205 OE1 GLU A 13 -7.801 -7.095 -0.066 1.00 0.00 O ATOM 206 OE2 GLU A 13 -7.613 -6.765 2.100 1.00 0.00 O ATOM 0 H GLU A 13 -5.168 -4.093 -1.856 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.500 -5.180 0.114 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.921 -6.026 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -5.033 -7.286 -0.601 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.246 -6.015 1.529 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.157 -4.775 0.689 1.00 0.00 H new ATOM 213 N ALA A 14 -2.852 -6.179 -2.898 1.00 0.00 N ATOM 214 CA ALA A 14 -1.940 -6.974 -3.712 1.00 0.00 C ATOM 215 C ALA A 14 -0.575 -6.301 -3.828 1.00 0.00 C ATOM 216 O ALA A 14 0.455 -6.973 -3.892 1.00 0.00 O ATOM 217 CB ALA A 14 -2.535 -7.208 -5.092 1.00 0.00 C ATOM 0 H ALA A 14 -3.401 -5.497 -3.422 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.799 -7.936 -3.220 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.844 -7.803 -5.690 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.481 -7.740 -4.995 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.706 -6.249 -5.582 1.00 0.00 H new ATOM 223 N GLU A 15 -0.573 -4.972 -3.859 1.00 0.00 N ATOM 224 CA GLU A 15 0.667 -4.210 -3.969 1.00 0.00 C ATOM 225 C GLU A 15 1.247 -3.902 -2.593 1.00 0.00 C ATOM 226 O GLU A 15 2.412 -4.192 -2.320 1.00 0.00 O ATOM 227 CB GLU A 15 0.424 -2.908 -4.734 1.00 0.00 C ATOM 228 CG GLU A 15 1.692 -2.295 -5.310 1.00 0.00 C ATOM 229 CD GLU A 15 1.606 -2.076 -6.808 1.00 0.00 C ATOM 230 OE1 GLU A 15 0.978 -1.082 -7.228 1.00 0.00 O ATOM 231 OE2 GLU A 15 2.168 -2.899 -7.560 1.00 0.00 O ATOM 0 H GLU A 15 -1.416 -4.400 -3.810 1.00 0.00 H new ATOM 0 HA GLU A 15 1.387 -4.819 -4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.279 -3.099 -5.545 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.048 -2.187 -4.067 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.886 -1.342 -4.818 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.538 -2.946 -5.090 1.00 0.00 H new ATOM 238 N ASN A 16 0.427 -3.312 -1.730 1.00 0.00 N ATOM 239 CA ASN A 16 0.853 -2.959 -0.380 1.00 0.00 C ATOM 240 C ASN A 16 1.530 -4.139 0.314 1.00 0.00 C ATOM 241 O ASN A 16 2.408 -3.955 1.157 1.00 0.00 O ATOM 242 CB ASN A 16 -0.349 -2.488 0.443 1.00 0.00 C ATOM 243 CG ASN A 16 0.043 -2.048 1.839 1.00 0.00 C ATOM 244 OD1 ASN A 16 1.183 -1.650 2.081 1.00 0.00 O ATOM 245 ND2 ASN A 16 -0.902 -2.119 2.767 1.00 0.00 N ATOM 0 H ASN A 16 -0.540 -3.067 -1.942 1.00 0.00 H new ATOM 0 HA ASN A 16 1.579 -2.149 -0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.837 -1.660 -0.072 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.078 -3.295 0.511 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.697 -1.838 3.726 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.833 -2.455 2.522 1.00 0.00 H new ATOM 252 N TYR A 17 1.117 -5.351 -0.045 1.00 0.00 N ATOM 253 CA TYR A 17 1.686 -6.557 0.546 1.00 0.00 C ATOM 254 C TYR A 17 2.962 -6.977 -0.182 1.00 0.00 C ATOM 255 O TYR A 17 3.867 -7.558 0.417 1.00 0.00 O ATOM 256 CB TYR A 17 0.663 -7.698 0.509 1.00 0.00 C ATOM 257 CG TYR A 17 1.232 -9.043 0.906 1.00 0.00 C ATOM 258 CD1 TYR A 17 1.760 -9.251 2.174 1.00 0.00 C ATOM 259 CD2 TYR A 17 1.241 -10.106 0.010 1.00 0.00 C ATOM 260 CE1 TYR A 17 2.282 -10.477 2.537 1.00 0.00 C ATOM 261 CE2 TYR A 17 1.760 -11.336 0.367 1.00 0.00 C ATOM 262 CZ TYR A 17 2.280 -11.516 1.631 1.00 0.00 C ATOM 263 OH TYR A 17 2.798 -12.740 1.989 1.00 0.00 O ATOM 0 H TYR A 17 0.392 -5.524 -0.741 1.00 0.00 H new ATOM 0 HA TYR A 17 1.940 -6.337 1.583 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.164 -7.453 1.175 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.251 -7.771 -0.497 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.762 -8.440 2.888 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.836 -9.968 -0.982 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.690 -10.621 3.527 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.758 -12.152 -0.341 1.00 0.00 H new ATOM 0 HH TYR A 17 2.718 -13.362 1.236 1.00 0.00 H new ATOM 273 N GLN A 18 3.026 -6.685 -1.478 1.00 0.00 N ATOM 274 CA GLN A 18 4.188 -7.041 -2.284 1.00 0.00 C ATOM 275 C GLN A 18 5.405 -6.198 -1.908 1.00 0.00 C ATOM 276 O GLN A 18 6.542 -6.659 -2.006 1.00 0.00 O ATOM 277 CB GLN A 18 3.874 -6.868 -3.773 1.00 0.00 C ATOM 278 CG GLN A 18 4.420 -7.988 -4.644 1.00 0.00 C ATOM 279 CD GLN A 18 4.356 -7.661 -6.122 1.00 0.00 C ATOM 280 OE1 GLN A 18 4.984 -6.712 -6.589 1.00 0.00 O ATOM 281 NE2 GLN A 18 3.591 -8.449 -6.870 1.00 0.00 N ATOM 0 H GLN A 18 2.288 -6.204 -1.991 1.00 0.00 H new ATOM 0 HA GLN A 18 4.424 -8.086 -2.085 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.793 -6.811 -3.904 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.287 -5.919 -4.115 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.454 -8.189 -4.365 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.855 -8.900 -4.453 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.087 -9.226 -6.442 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.508 -8.277 -7.872 1.00 0.00 H new ATOM 290 N LEU A 19 5.161 -4.963 -1.481 1.00 0.00 N ATOM 291 CA LEU A 19 6.241 -4.062 -1.096 1.00 0.00 C ATOM 292 C LEU A 19 6.619 -4.253 0.368 1.00 0.00 C ATOM 293 O LEU A 19 7.792 -4.197 0.727 1.00 0.00 O ATOM 294 CB LEU A 19 5.832 -2.610 -1.340 1.00 0.00 C ATOM 295 CG LEU A 19 5.520 -2.261 -2.796 1.00 0.00 C ATOM 296 CD1 LEU A 19 4.802 -0.922 -2.884 1.00 0.00 C ATOM 297 CD2 LEU A 19 6.796 -2.240 -3.624 1.00 0.00 C ATOM 0 H LEU A 19 4.226 -4.564 -1.393 1.00 0.00 H new ATOM 0 HA LEU A 19 7.110 -4.299 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.954 -2.389 -0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.633 -1.959 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 19 4.861 -3.029 -3.200 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.589 -0.691 -3.928 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.867 -0.973 -2.325 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.435 -0.141 -2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.555 -1.990 -4.657 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.480 -1.493 -3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.269 -3.222 -3.589 1.00 0.00 H new ATOM 309 N GLU A 20 5.616 -4.477 1.213 1.00 0.00 N ATOM 310 CA GLU A 20 5.849 -4.675 2.640 1.00 0.00 C ATOM 311 C GLU A 20 6.869 -5.784 2.882 1.00 0.00 C ATOM 312 O GLU A 20 7.550 -5.801 3.908 1.00 0.00 O ATOM 313 CB GLU A 20 4.537 -5.010 3.351 1.00 0.00 C ATOM 314 CG GLU A 20 4.535 -4.651 4.828 1.00 0.00 C ATOM 315 CD GLU A 20 3.232 -5.011 5.512 1.00 0.00 C ATOM 316 OE1 GLU A 20 2.183 -5.007 4.834 1.00 0.00 O ATOM 317 OE2 GLU A 20 3.258 -5.296 6.729 1.00 0.00 O ATOM 0 H GLU A 20 4.636 -4.526 0.935 1.00 0.00 H new ATOM 0 HA GLU A 20 6.249 -3.746 3.046 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.721 -4.483 2.857 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.338 -6.076 3.245 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.357 -5.167 5.325 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.716 -3.582 4.939 1.00 0.00 H new ATOM 324 N GLN A 21 6.971 -6.709 1.933 1.00 0.00 N ATOM 325 CA GLN A 21 7.908 -7.820 2.045 1.00 0.00 C ATOM 326 C GLN A 21 9.212 -7.515 1.316 1.00 0.00 C ATOM 327 O GLN A 21 10.259 -8.076 1.639 1.00 0.00 O ATOM 328 CB GLN A 21 7.282 -9.098 1.482 1.00 0.00 C ATOM 329 CG GLN A 21 7.639 -10.348 2.270 1.00 0.00 C ATOM 330 CD GLN A 21 7.141 -11.618 1.608 1.00 0.00 C ATOM 331 OE1 GLN A 21 6.444 -12.422 2.227 1.00 0.00 O ATOM 332 NE2 GLN A 21 7.497 -11.804 0.341 1.00 0.00 N ATOM 0 H GLN A 21 6.416 -6.711 1.077 1.00 0.00 H new ATOM 0 HA GLN A 21 8.133 -7.966 3.102 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.198 -8.985 1.467 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.604 -9.226 0.448 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.721 -10.403 2.385 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.215 -10.275 3.272 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.076 -11.111 -0.133 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.191 -12.640 -0.157 1.00 0.00 H new ATOM 341 N GLU A 22 9.145 -6.626 0.328 1.00 0.00 N ATOM 342 CA GLU A 22 10.326 -6.253 -0.444 1.00 0.00 C ATOM 343 C GLU A 22 11.047 -5.065 0.188 1.00 0.00 C ATOM 344 O GLU A 22 12.239 -4.862 -0.035 1.00 0.00 O ATOM 345 CB GLU A 22 9.932 -5.915 -1.883 1.00 0.00 C ATOM 346 CG GLU A 22 11.121 -5.681 -2.801 1.00 0.00 C ATOM 347 CD GLU A 22 10.820 -4.683 -3.901 1.00 0.00 C ATOM 348 OE1 GLU A 22 9.638 -4.561 -4.285 1.00 0.00 O ATOM 349 OE2 GLU A 22 11.768 -4.024 -4.379 1.00 0.00 O ATOM 0 H GLU A 22 8.288 -6.152 0.044 1.00 0.00 H new ATOM 0 HA GLU A 22 11.007 -7.104 -0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.327 -6.728 -2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.305 -5.023 -1.879 1.00 0.00 H new ATOM 0 HG2 GLU A 22 11.965 -5.323 -2.212 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.423 -6.628 -3.248 1.00 0.00 H new ATOM 356 N VAL A 23 10.316 -4.282 0.975 1.00 0.00 N ATOM 357 CA VAL A 23 10.886 -3.113 1.634 1.00 0.00 C ATOM 358 C VAL A 23 11.450 -3.471 3.005 1.00 0.00 C ATOM 359 O VAL A 23 12.381 -2.829 3.490 1.00 0.00 O ATOM 360 CB VAL A 23 9.839 -1.994 1.800 1.00 0.00 C ATOM 361 CG1 VAL A 23 10.504 -0.704 2.254 1.00 0.00 C ATOM 362 CG2 VAL A 23 9.070 -1.781 0.502 1.00 0.00 C ATOM 0 H VAL A 23 9.327 -4.436 1.172 1.00 0.00 H new ATOM 0 HA VAL A 23 11.693 -2.755 0.995 1.00 0.00 H new ATOM 0 HB VAL A 23 9.128 -2.299 2.568 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.749 0.075 2.366 1.00 0.00 H new ATOM 0 HG12 VAL A 23 11.001 -0.868 3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 23 11.239 -0.393 1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.336 -0.987 0.640 1.00 0.00 H new ATOM 0 HG22 VAL A 23 9.764 -1.500 -0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.559 -2.704 0.226 1.00 0.00 H new ATOM 372 N ALA A 24 10.879 -4.497 3.628 1.00 0.00 N ATOM 373 CA ALA A 24 11.322 -4.939 4.945 1.00 0.00 C ATOM 374 C ALA A 24 12.823 -5.216 4.967 1.00 0.00 C ATOM 375 O ALA A 24 13.463 -5.132 6.015 1.00 0.00 O ATOM 376 CB ALA A 24 10.550 -6.178 5.373 1.00 0.00 C ATOM 0 H ALA A 24 10.107 -5.039 3.241 1.00 0.00 H new ATOM 0 HA ALA A 24 11.122 -4.133 5.651 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.891 -6.497 6.358 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.486 -5.947 5.415 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.720 -6.979 4.653 1.00 0.00 H new ATOM 382 N GLN A 25 13.379 -5.547 3.805 1.00 0.00 N ATOM 383 CA GLN A 25 14.805 -5.837 3.699 1.00 0.00 C ATOM 384 C GLN A 25 15.555 -4.678 3.053 1.00 0.00 C ATOM 385 O GLN A 25 16.661 -4.334 3.469 1.00 0.00 O ATOM 386 CB GLN A 25 15.028 -7.118 2.892 1.00 0.00 C ATOM 387 CG GLN A 25 14.288 -7.136 1.564 1.00 0.00 C ATOM 388 CD GLN A 25 14.684 -8.311 0.694 1.00 0.00 C ATOM 389 OE1 GLN A 25 15.767 -8.329 0.109 1.00 0.00 O ATOM 390 NE2 GLN A 25 13.805 -9.304 0.604 1.00 0.00 N ATOM 0 H GLN A 25 12.866 -5.621 2.927 1.00 0.00 H new ATOM 0 HA GLN A 25 15.195 -5.977 4.707 1.00 0.00 H new ATOM 0 HB2 GLN A 25 16.095 -7.239 2.706 1.00 0.00 H new ATOM 0 HB3 GLN A 25 14.709 -7.973 3.488 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.215 -7.172 1.751 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.488 -6.208 1.028 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.919 -9.248 1.106 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.017 -10.122 0.033 1.00 0.00 H new ATOM 399 N LEU A 26 14.948 -4.078 2.033 1.00 0.00 N ATOM 400 CA LEU A 26 15.566 -2.957 1.334 1.00 0.00 C ATOM 401 C LEU A 26 15.841 -1.803 2.292 1.00 0.00 C ATOM 402 O LEU A 26 16.823 -1.076 2.138 1.00 0.00 O ATOM 403 CB LEU A 26 14.668 -2.485 0.189 1.00 0.00 C ATOM 404 CG LEU A 26 14.556 -3.454 -0.989 1.00 0.00 C ATOM 405 CD1 LEU A 26 13.422 -3.042 -1.915 1.00 0.00 C ATOM 406 CD2 LEU A 26 15.871 -3.519 -1.750 1.00 0.00 C ATOM 0 H LEU A 26 14.032 -4.348 1.674 1.00 0.00 H new ATOM 0 HA LEU A 26 16.517 -3.297 0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.669 -2.300 0.584 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.046 -1.532 -0.180 1.00 0.00 H new ATOM 0 HG LEU A 26 14.334 -4.447 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.358 -3.744 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 26 12.482 -3.047 -1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.612 -2.040 -2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.774 -4.213 -2.585 1.00 0.00 H new ATOM 0 HD22 LEU A 26 16.122 -2.528 -2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 26 16.661 -3.863 -1.082 1.00 0.00 H new ATOM 418 N GLU A 27 14.972 -1.643 3.285 1.00 0.00 N ATOM 419 CA GLU A 27 15.124 -0.578 4.271 1.00 0.00 C ATOM 420 C GLU A 27 15.954 -1.052 5.462 1.00 0.00 C ATOM 421 O GLU A 27 15.554 -0.890 6.615 1.00 0.00 O ATOM 422 CB GLU A 27 13.752 -0.095 4.747 1.00 0.00 C ATOM 423 CG GLU A 27 12.983 -1.132 5.550 1.00 0.00 C ATOM 424 CD GLU A 27 12.840 -0.752 7.011 1.00 0.00 C ATOM 425 OE1 GLU A 27 12.641 0.449 7.295 1.00 0.00 O ATOM 426 OE2 GLU A 27 12.926 -1.654 7.870 1.00 0.00 O ATOM 0 H GLU A 27 14.155 -2.237 3.429 1.00 0.00 H new ATOM 0 HA GLU A 27 15.647 0.252 3.796 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.883 0.799 5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 27 13.158 0.194 3.880 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.993 -1.262 5.114 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.492 -2.093 5.477 1.00 0.00 H new ATOM 433 N HIS A 28 17.112 -1.637 5.175 1.00 0.00 N ATOM 434 CA HIS A 28 17.995 -2.133 6.223 1.00 0.00 C ATOM 435 C HIS A 28 18.625 -0.978 6.996 1.00 0.00 C ATOM 436 O HIS A 28 18.931 -1.105 8.182 1.00 0.00 O ATOM 437 CB HIS A 28 19.088 -3.020 5.619 1.00 0.00 C ATOM 438 CG HIS A 28 20.039 -2.280 4.729 1.00 0.00 C ATOM 439 ND1 HIS A 28 20.968 -1.370 5.183 1.00 0.00 N ATOM 440 CD2 HIS A 28 20.192 -2.329 3.381 1.00 0.00 C ATOM 441 CE1 HIS A 28 21.642 -0.906 4.122 1.00 0.00 C ATOM 442 NE2 HIS A 28 21.209 -1.456 3.005 1.00 0.00 N ATOM 0 H HIS A 28 17.460 -1.779 4.227 1.00 0.00 H new ATOM 0 HA HIS A 28 17.399 -2.726 6.917 1.00 0.00 H new ATOM 0 HB2 HIS A 28 19.650 -3.490 6.426 1.00 0.00 H new ATOM 0 HB3 HIS A 28 18.619 -3.822 5.049 1.00 0.00 H new ATOM 0 HD2 HIS A 28 19.616 -2.947 2.708 1.00 0.00 H new ATOM 0 HE1 HIS A 28 22.437 -0.176 4.175 1.00 0.00 H new ATOM 0 HE2 HIS A 28 21.549 -1.278 2.060 1.00 0.00 H new ATOM 450 N GLU A 29 18.812 0.150 6.318 1.00 0.00 N ATOM 451 CA GLU A 29 19.403 1.329 6.940 1.00 0.00 C ATOM 452 C GLU A 29 18.546 1.815 8.105 1.00 0.00 C ATOM 453 O GLU A 29 19.063 2.158 9.168 1.00 0.00 O ATOM 454 CB GLU A 29 19.566 2.447 5.910 1.00 0.00 C ATOM 455 CG GLU A 29 20.198 3.709 6.475 1.00 0.00 C ATOM 456 CD GLU A 29 21.585 3.465 7.036 1.00 0.00 C ATOM 457 OE1 GLU A 29 22.405 2.830 6.338 1.00 0.00 O ATOM 458 OE2 GLU A 29 21.853 3.908 8.172 1.00 0.00 O ATOM 0 H GLU A 29 18.562 0.272 5.337 1.00 0.00 H new ATOM 0 HA GLU A 29 20.385 1.054 7.324 1.00 0.00 H new ATOM 0 HB2 GLU A 29 20.178 2.083 5.085 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.588 2.694 5.497 1.00 0.00 H new ATOM 0 HG2 GLU A 29 20.255 4.465 5.692 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.558 4.111 7.260 1.00 0.00 H new ATOM 465 N GLY A 30 17.234 1.840 7.897 1.00 0.00 N ATOM 466 CA GLY A 30 16.326 2.286 8.938 1.00 0.00 C ATOM 467 C GLY A 30 15.262 3.231 8.414 1.00 0.00 C ATOM 468 O GLY A 30 14.445 2.854 7.574 1.00 0.00 O ATOM 0 H GLY A 30 16.783 1.559 7.026 1.00 0.00 H new ATOM 0 HA2 GLY A 30 15.846 1.420 9.393 1.00 0.00 H new ATOM 0 HA3 GLY A 30 16.895 2.784 9.723 1.00 0.00 H new HETATM 472 N NH2 A 31 15.268 4.464 8.908 1.00 0.00 N TER 475 NH2 A 31 HETATM 476 C ACE B 0 -22.044 -1.494 4.088 1.00 0.00 C HETATM 477 O ACE B 0 -21.999 -0.851 5.137 1.00 0.00 O HETATM 478 CH3 ACE B 0 -23.364 -1.686 3.346 1.00 0.00 C HETATM 0 H1 ACE B 0 -23.284 -1.261 2.345 1.00 0.00 H new HETATM 0 H2 ACE B 0 -23.588 -2.750 3.271 1.00 0.00 H new HETATM 0 H3 ACE B 0 -24.164 -1.184 3.891 1.00 0.00 H new ATOM 482 N GLU B 1 -20.972 -2.053 3.534 1.00 0.00 N ATOM 483 CA GLU B 1 -19.650 -1.937 4.147 1.00 0.00 C ATOM 484 C GLU B 1 -18.900 -0.715 3.633 1.00 0.00 C ATOM 485 O GLU B 1 -17.675 -0.655 3.711 1.00 0.00 O ATOM 486 CB GLU B 1 -18.800 -3.186 3.909 1.00 0.00 C ATOM 487 CG GLU B 1 -19.311 -4.100 2.810 1.00 0.00 C ATOM 488 CD GLU B 1 -19.172 -3.493 1.427 1.00 0.00 C ATOM 489 OE1 GLU B 1 -19.038 -2.255 1.334 1.00 0.00 O ATOM 490 OE2 GLU B 1 -19.197 -4.255 0.439 1.00 0.00 O ATOM 0 H GLU B 1 -20.991 -2.588 2.666 1.00 0.00 H new ATOM 0 HA GLU B 1 -19.819 -1.827 5.218 1.00 0.00 H new ATOM 0 HB2 GLU B 1 -17.784 -2.876 3.663 1.00 0.00 H new ATOM 0 HB3 GLU B 1 -18.744 -3.753 4.838 1.00 0.00 H new ATOM 0 HG2 GLU B 1 -18.764 -5.042 2.844 1.00 0.00 H new ATOM 0 HG3 GLU B 1 -20.360 -4.333 2.996 1.00 0.00 H new ATOM 497 N VAL B 2 -19.632 0.266 3.118 1.00 0.00 N ATOM 498 CA VAL B 2 -19.015 1.483 2.605 1.00 0.00 C ATOM 499 C VAL B 2 -18.020 2.074 3.598 1.00 0.00 C ATOM 500 O VAL B 2 -17.196 2.894 3.230 1.00 0.00 O ATOM 501 CB VAL B 2 -20.071 2.549 2.263 1.00 0.00 C ATOM 502 CG1 VAL B 2 -19.433 3.728 1.545 1.00 0.00 C ATOM 503 CG2 VAL B 2 -21.187 1.946 1.424 1.00 0.00 C ATOM 0 H VAL B 2 -20.649 0.243 3.045 1.00 0.00 H new ATOM 0 HA VAL B 2 -18.484 1.198 1.697 1.00 0.00 H new ATOM 0 HB VAL B 2 -20.503 2.914 3.195 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -20.197 4.469 1.313 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -18.675 4.177 2.186 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -18.969 3.383 0.621 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -21.924 2.715 1.192 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -20.772 1.550 0.497 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -21.666 1.140 1.981 1.00 0.00 H new ATOM 513 N GLN B 3 -18.113 1.662 4.856 1.00 0.00 N ATOM 514 CA GLN B 3 -17.214 2.146 5.899 1.00 0.00 C ATOM 515 C GLN B 3 -16.010 1.221 6.094 1.00 0.00 C ATOM 516 O GLN B 3 -14.876 1.571 5.765 1.00 0.00 O ATOM 517 CB GLN B 3 -17.970 2.308 7.220 1.00 0.00 C ATOM 518 CG GLN B 3 -17.659 3.607 7.945 1.00 0.00 C ATOM 519 CD GLN B 3 -18.880 4.207 8.614 1.00 0.00 C ATOM 520 OE1 GLN B 3 -19.940 4.332 8.001 1.00 0.00 O ATOM 521 NE2 GLN B 3 -18.736 4.582 9.880 1.00 0.00 N ATOM 0 H GLN B 3 -18.807 0.989 5.181 1.00 0.00 H new ATOM 0 HA GLN B 3 -16.836 3.116 5.577 1.00 0.00 H new ATOM 0 HB2 GLN B 3 -19.041 2.259 7.024 1.00 0.00 H new ATOM 0 HB3 GLN B 3 -17.727 1.470 7.873 1.00 0.00 H new ATOM 0 HG2 GLN B 3 -16.890 3.425 8.696 1.00 0.00 H new ATOM 0 HG3 GLN B 3 -17.248 4.325 7.236 1.00 0.00 H new ATOM 0 HE21 GLN B 3 -17.839 4.460 10.349 1.00 0.00 H new ATOM 0 HE22 GLN B 3 -19.523 4.992 10.383 1.00 0.00 H new ATOM 530 N ALA B 4 -16.280 0.045 6.664 1.00 0.00 N ATOM 531 CA ALA B 4 -15.246 -0.951 6.957 1.00 0.00 C ATOM 532 C ALA B 4 -14.446 -1.352 5.722 1.00 0.00 C ATOM 533 O ALA B 4 -13.357 -1.912 5.837 1.00 0.00 O ATOM 534 CB ALA B 4 -15.874 -2.181 7.594 1.00 0.00 C ATOM 0 H ALA B 4 -17.220 -0.244 6.935 1.00 0.00 H new ATOM 0 HA ALA B 4 -14.546 -0.489 7.653 1.00 0.00 H new ATOM 0 HB1 ALA B 4 -15.098 -2.916 7.808 1.00 0.00 H new ATOM 0 HB2 ALA B 4 -16.371 -1.897 8.522 1.00 0.00 H new ATOM 0 HB3 ALA B 4 -16.604 -2.613 6.909 1.00 0.00 H new ATOM 540 N LEU B 5 -14.979 -1.060 4.546 1.00 0.00 N ATOM 541 CA LEU B 5 -14.297 -1.386 3.300 1.00 0.00 C ATOM 542 C LEU B 5 -13.714 -0.130 2.673 1.00 0.00 C ATOM 543 O LEU B 5 -12.935 -0.189 1.721 1.00 0.00 O ATOM 544 CB LEU B 5 -15.265 -2.041 2.325 1.00 0.00 C ATOM 545 CG LEU B 5 -15.328 -3.568 2.391 1.00 0.00 C ATOM 546 CD1 LEU B 5 -16.259 -4.115 1.319 1.00 0.00 C ATOM 547 CD2 LEU B 5 -13.935 -4.162 2.246 1.00 0.00 C ATOM 0 H LEU B 5 -15.881 -0.598 4.426 1.00 0.00 H new ATOM 0 HA LEU B 5 -13.488 -2.082 3.522 1.00 0.00 H new ATOM 0 HB2 LEU B 5 -16.264 -1.645 2.509 1.00 0.00 H new ATOM 0 HB3 LEU B 5 -14.988 -1.749 1.312 1.00 0.00 H new ATOM 0 HG LEU B 5 -15.726 -3.855 3.364 1.00 0.00 H new ATOM 0 HD11 LEU B 5 -16.289 -5.203 1.384 1.00 0.00 H new ATOM 0 HD12 LEU B 5 -17.262 -3.715 1.469 1.00 0.00 H new ATOM 0 HD13 LEU B 5 -15.894 -3.820 0.335 1.00 0.00 H new ATOM 0 HD21 LEU B 5 -13.996 -5.249 2.295 1.00 0.00 H new ATOM 0 HD22 LEU B 5 -13.511 -3.865 1.287 1.00 0.00 H new ATOM 0 HD23 LEU B 5 -13.298 -3.798 3.052 1.00 0.00 H new ATOM 559 N LYS B 6 -14.120 1.001 3.217 1.00 0.00 N ATOM 560 CA LYS B 6 -13.687 2.294 2.744 1.00 0.00 C ATOM 561 C LYS B 6 -12.423 2.741 3.461 1.00 0.00 C ATOM 562 O LYS B 6 -11.341 2.778 2.876 1.00 0.00 O ATOM 563 CB LYS B 6 -14.827 3.269 2.981 1.00 0.00 C ATOM 564 CG LYS B 6 -14.437 4.739 2.951 1.00 0.00 C ATOM 565 CD LYS B 6 -15.271 5.525 1.948 1.00 0.00 C ATOM 566 CE LYS B 6 -16.050 6.646 2.620 1.00 0.00 C ATOM 567 NZ LYS B 6 -15.463 7.983 2.327 1.00 0.00 N ATOM 0 H LYS B 6 -14.765 1.045 4.006 1.00 0.00 H new ATOM 0 HA LYS B 6 -13.443 2.249 1.683 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -15.594 3.097 2.226 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -15.278 3.049 3.949 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -14.563 5.169 3.945 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -13.381 4.830 2.696 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -14.619 5.944 1.181 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -15.964 4.852 1.444 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -17.086 6.622 2.281 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -16.063 6.484 3.698 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -16.022 8.720 2.803 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -14.483 8.015 2.673 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -15.474 8.149 1.300 1.00 0.00 H new ATOM 581 N LYS B 7 -12.569 3.073 4.735 1.00 0.00 N ATOM 582 CA LYS B 7 -11.446 3.514 5.544 1.00 0.00 C ATOM 583 C LYS B 7 -10.321 2.482 5.525 1.00 0.00 C ATOM 584 O LYS B 7 -9.153 2.819 5.717 1.00 0.00 O ATOM 585 CB LYS B 7 -11.903 3.758 6.978 1.00 0.00 C ATOM 586 CG LYS B 7 -13.080 4.717 7.086 1.00 0.00 C ATOM 587 CD LYS B 7 -14.314 4.024 7.644 1.00 0.00 C ATOM 588 CE LYS B 7 -14.403 4.177 9.153 1.00 0.00 C ATOM 589 NZ LYS B 7 -14.853 5.539 9.549 1.00 0.00 N ATOM 0 H LYS B 7 -13.460 3.045 5.232 1.00 0.00 H new ATOM 0 HA LYS B 7 -11.065 4.444 5.123 1.00 0.00 H new ATOM 0 HB2 LYS B 7 -12.178 2.805 7.430 1.00 0.00 H new ATOM 0 HB3 LYS B 7 -11.067 4.155 7.555 1.00 0.00 H new ATOM 0 HG2 LYS B 7 -12.810 5.555 7.729 1.00 0.00 H new ATOM 0 HG3 LYS B 7 -13.306 5.129 6.103 1.00 0.00 H new ATOM 0 HD2 LYS B 7 -15.208 4.442 7.181 1.00 0.00 H new ATOM 0 HD3 LYS B 7 -14.287 2.965 7.385 1.00 0.00 H new ATOM 0 HE2 LYS B 7 -15.095 3.436 9.552 1.00 0.00 H new ATOM 0 HE3 LYS B 7 -13.428 3.974 9.596 1.00 0.00 H new ATOM 0 HZ1 LYS B 7 -14.442 5.786 10.472 1.00 0.00 H new ATOM 0 HZ2 LYS B 7 -14.542 6.229 8.835 1.00 0.00 H new ATOM 0 HZ3 LYS B 7 -15.891 5.556 9.617 1.00 0.00 H new ATOM 603 N ARG B 8 -10.681 1.222 5.295 1.00 0.00 N ATOM 604 CA ARG B 8 -9.701 0.144 5.256 1.00 0.00 C ATOM 605 C ARG B 8 -8.732 0.329 4.090 1.00 0.00 C ATOM 606 O ARG B 8 -7.565 -0.052 4.176 1.00 0.00 O ATOM 607 CB ARG B 8 -10.402 -1.219 5.170 1.00 0.00 C ATOM 608 CG ARG B 8 -10.877 -1.598 3.771 1.00 0.00 C ATOM 609 CD ARG B 8 -10.130 -2.813 3.236 1.00 0.00 C ATOM 610 NE ARG B 8 -11.002 -3.981 3.110 1.00 0.00 N ATOM 611 CZ ARG B 8 -11.237 -4.844 4.096 1.00 0.00 C ATOM 612 NH1 ARG B 8 -10.680 -4.675 5.289 1.00 0.00 N ATOM 613 NH2 ARG B 8 -12.036 -5.882 3.889 1.00 0.00 N ATOM 0 H ARG B 8 -11.643 0.924 5.133 1.00 0.00 H new ATOM 0 HA ARG B 8 -9.124 0.176 6.180 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -9.718 -1.988 5.529 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -11.260 -1.216 5.843 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.946 -1.808 3.794 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -10.732 -0.755 3.096 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -9.700 -2.575 2.263 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.300 -3.050 3.902 1.00 0.00 H new ATOM 0 HE ARG B 8 -11.458 -4.144 2.212 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -10.066 -3.878 5.457 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -10.866 -5.342 6.038 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -12.469 -6.018 2.976 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -12.217 -6.544 4.643 1.00 0.00 H new ATOM 627 N VAL B 9 -9.221 0.920 3.002 1.00 0.00 N ATOM 628 CA VAL B 9 -8.391 1.156 1.829 1.00 0.00 C ATOM 629 C VAL B 9 -7.230 2.080 2.173 1.00 0.00 C ATOM 630 O VAL B 9 -6.077 1.791 1.853 1.00 0.00 O ATOM 631 CB VAL B 9 -9.206 1.766 0.669 1.00 0.00 C ATOM 632 CG1 VAL B 9 -8.317 2.041 -0.538 1.00 0.00 C ATOM 633 CG2 VAL B 9 -10.357 0.847 0.289 1.00 0.00 C ATOM 0 H VAL B 9 -10.184 1.242 2.911 1.00 0.00 H new ATOM 0 HA VAL B 9 -8.004 0.189 1.507 1.00 0.00 H new ATOM 0 HB VAL B 9 -9.618 2.717 1.006 1.00 0.00 H new ATOM 0 HG11 VAL B 9 -8.916 2.470 -1.341 1.00 0.00 H new ATOM 0 HG12 VAL B 9 -7.530 2.741 -0.258 1.00 0.00 H new ATOM 0 HG13 VAL B 9 -7.868 1.108 -0.879 1.00 0.00 H new ATOM 0 HG21 VAL B 9 -10.922 1.291 -0.530 1.00 0.00 H new ATOM 0 HG22 VAL B 9 -9.963 -0.120 -0.024 1.00 0.00 H new ATOM 0 HG23 VAL B 9 -11.012 0.710 1.149 1.00 0.00 H new ATOM 643 N GLN B 10 -7.543 3.190 2.832 1.00 0.00 N ATOM 644 CA GLN B 10 -6.524 4.152 3.228 1.00 0.00 C ATOM 645 C GLN B 10 -5.438 3.478 4.061 1.00 0.00 C ATOM 646 O GLN B 10 -4.307 3.954 4.123 1.00 0.00 O ATOM 647 CB GLN B 10 -7.156 5.296 4.022 1.00 0.00 C ATOM 648 CG GLN B 10 -8.413 5.859 3.379 1.00 0.00 C ATOM 649 CD GLN B 10 -8.514 7.366 3.517 1.00 0.00 C ATOM 650 OE1 GLN B 10 -9.364 7.877 4.245 1.00 0.00 O ATOM 651 NE2 GLN B 10 -7.645 8.084 2.817 1.00 0.00 N ATOM 0 H GLN B 10 -8.493 3.445 3.102 1.00 0.00 H new ATOM 0 HA GLN B 10 -6.067 4.556 2.324 1.00 0.00 H new ATOM 0 HB2 GLN B 10 -7.398 4.942 5.024 1.00 0.00 H new ATOM 0 HB3 GLN B 10 -6.425 6.097 4.134 1.00 0.00 H new ATOM 0 HG2 GLN B 10 -8.426 5.593 2.322 1.00 0.00 H new ATOM 0 HG3 GLN B 10 -9.288 5.397 3.835 1.00 0.00 H new ATOM 0 HE21 GLN B 10 -6.957 7.617 2.226 1.00 0.00 H new ATOM 0 HE22 GLN B 10 -7.665 9.102 2.870 1.00 0.00 H new ATOM 660 N ALA B 11 -5.793 2.366 4.700 1.00 0.00 N ATOM 661 CA ALA B 11 -4.851 1.625 5.527 1.00 0.00 C ATOM 662 C ALA B 11 -3.894 0.794 4.676 1.00 0.00 C ATOM 663 O ALA B 11 -2.816 0.414 5.134 1.00 0.00 O ATOM 664 CB ALA B 11 -5.600 0.731 6.505 1.00 0.00 C ATOM 0 H ALA B 11 -6.728 1.960 4.659 1.00 0.00 H new ATOM 0 HA ALA B 11 -4.257 2.347 6.087 1.00 0.00 H new ATOM 0 HB1 ALA B 11 -4.885 0.182 7.118 1.00 0.00 H new ATOM 0 HB2 ALA B 11 -6.233 1.344 7.147 1.00 0.00 H new ATOM 0 HB3 ALA B 11 -6.220 0.026 5.952 1.00 0.00 H new ATOM 670 N LEU B 12 -4.288 0.517 3.434 1.00 0.00 N ATOM 671 CA LEU B 12 -3.451 -0.267 2.531 1.00 0.00 C ATOM 672 C LEU B 12 -2.486 0.642 1.778 1.00 0.00 C ATOM 673 O LEU B 12 -1.292 0.362 1.684 1.00 0.00 O ATOM 674 CB LEU B 12 -4.304 -1.044 1.519 1.00 0.00 C ATOM 675 CG LEU B 12 -5.698 -1.464 1.997 1.00 0.00 C ATOM 676 CD1 LEU B 12 -6.620 -1.680 0.808 1.00 0.00 C ATOM 677 CD2 LEU B 12 -5.621 -2.727 2.840 1.00 0.00 C ATOM 0 H LEU B 12 -5.175 0.822 3.033 1.00 0.00 H new ATOM 0 HA LEU B 12 -2.889 -0.978 3.137 1.00 0.00 H new ATOM 0 HB2 LEU B 12 -4.418 -0.432 0.624 1.00 0.00 H new ATOM 0 HB3 LEU B 12 -3.757 -1.940 1.225 1.00 0.00 H new ATOM 0 HG LEU B 12 -6.103 -0.663 2.616 1.00 0.00 H new ATOM 0 HD11 LEU B 12 -7.607 -1.978 1.162 1.00 0.00 H new ATOM 0 HD12 LEU B 12 -6.703 -0.754 0.239 1.00 0.00 H new ATOM 0 HD13 LEU B 12 -6.212 -2.463 0.169 1.00 0.00 H new ATOM 0 HD21 LEU B 12 -6.622 -3.007 3.169 1.00 0.00 H new ATOM 0 HD22 LEU B 12 -5.195 -3.535 2.246 1.00 0.00 H new ATOM 0 HD23 LEU B 12 -4.991 -2.545 3.711 1.00 0.00 H new ATOM 689 N LYS B 13 -3.023 1.729 1.234 1.00 0.00 N ATOM 690 CA LYS B 13 -2.227 2.686 0.475 1.00 0.00 C ATOM 691 C LYS B 13 -1.417 3.597 1.394 1.00 0.00 C ATOM 692 O LYS B 13 -0.398 4.152 0.984 1.00 0.00 O ATOM 693 CB LYS B 13 -3.132 3.524 -0.428 1.00 0.00 C ATOM 694 CG LYS B 13 -4.265 4.213 0.314 1.00 0.00 C ATOM 695 CD LYS B 13 -3.986 5.695 0.486 1.00 0.00 C ATOM 696 CE LYS B 13 -4.980 6.548 -0.288 1.00 0.00 C ATOM 697 NZ LYS B 13 -4.311 7.670 -1.003 1.00 0.00 N ATOM 0 H LYS B 13 -4.012 1.970 1.306 1.00 0.00 H new ATOM 0 HA LYS B 13 -1.525 2.122 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS B 13 -2.529 4.278 -0.933 1.00 0.00 H new ATOM 0 HB3 LYS B 13 -3.553 2.882 -1.202 1.00 0.00 H new ATOM 0 HG2 LYS B 13 -5.198 4.077 -0.233 1.00 0.00 H new ATOM 0 HG3 LYS B 13 -4.398 3.749 1.291 1.00 0.00 H new ATOM 0 HD2 LYS B 13 -4.031 5.953 1.544 1.00 0.00 H new ATOM 0 HD3 LYS B 13 -2.974 5.917 0.146 1.00 0.00 H new ATOM 0 HE2 LYS B 13 -5.511 5.924 -1.007 1.00 0.00 H new ATOM 0 HE3 LYS B 13 -5.726 6.948 0.398 1.00 0.00 H new ATOM 0 HZ1 LYS B 13 -5.023 8.227 -1.518 1.00 0.00 H new ATOM 0 HZ2 LYS B 13 -3.826 8.280 -0.315 1.00 0.00 H new ATOM 0 HZ3 LYS B 13 -3.617 7.288 -1.677 1.00 0.00 H new ATOM 711 N ALA B 14 -1.866 3.747 2.638 1.00 0.00 N ATOM 712 CA ALA B 14 -1.166 4.593 3.602 1.00 0.00 C ATOM 713 C ALA B 14 0.302 4.200 3.703 1.00 0.00 C ATOM 714 O ALA B 14 1.193 5.013 3.456 1.00 0.00 O ATOM 715 CB ALA B 14 -1.830 4.507 4.968 1.00 0.00 C ATOM 0 H ALA B 14 -2.706 3.297 3.001 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.222 5.623 3.251 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.295 5.143 5.673 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.865 4.840 4.891 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.806 3.476 5.320 1.00 0.00 H new ATOM 721 N ARG B 15 0.546 2.944 4.059 1.00 0.00 N ATOM 722 CA ARG B 15 1.906 2.437 4.185 1.00 0.00 C ATOM 723 C ARG B 15 2.519 2.207 2.808 1.00 0.00 C ATOM 724 O ARG B 15 3.633 2.654 2.532 1.00 0.00 O ATOM 725 CB ARG B 15 1.915 1.133 4.987 1.00 0.00 C ATOM 726 CG ARG B 15 3.299 0.523 5.144 1.00 0.00 C ATOM 727 CD ARG B 15 3.829 0.693 6.559 1.00 0.00 C ATOM 728 NE ARG B 15 5.019 -0.120 6.799 1.00 0.00 N ATOM 729 CZ ARG B 15 5.469 -0.438 8.011 1.00 0.00 C ATOM 730 NH1 ARG B 15 4.828 -0.018 9.095 1.00 0.00 N ATOM 731 NH2 ARG B 15 6.560 -1.179 8.139 1.00 0.00 N ATOM 0 H ARG B 15 -0.181 2.259 4.265 1.00 0.00 H new ATOM 0 HA ARG B 15 2.503 3.180 4.714 1.00 0.00 H new ATOM 0 HB2 ARG B 15 1.496 1.322 5.976 1.00 0.00 H new ATOM 0 HB3 ARG B 15 1.262 0.411 4.497 1.00 0.00 H new ATOM 0 HG2 ARG B 15 3.260 -0.537 4.894 1.00 0.00 H new ATOM 0 HG3 ARG B 15 3.986 0.991 4.439 1.00 0.00 H new ATOM 0 HD2 ARG B 15 4.066 1.743 6.734 1.00 0.00 H new ATOM 0 HD3 ARG B 15 3.052 0.418 7.273 1.00 0.00 H new ATOM 0 HE ARG B 15 5.536 -0.464 5.990 1.00 0.00 H new ATOM 0 HH11 ARG B 15 3.987 0.551 9.002 1.00 0.00 H new ATOM 0 HH12 ARG B 15 5.177 -0.264 10.021 1.00 0.00 H new ATOM 0 HH21 ARG B 15 7.055 -1.506 7.309 1.00 0.00 H new ATOM 0 HH22 ARG B 15 6.905 -1.423 9.067 1.00 0.00 H new ATOM 745 N ASN B 16 1.781 1.510 1.948 1.00 0.00 N ATOM 746 CA ASN B 16 2.244 1.216 0.595 1.00 0.00 C ATOM 747 C ASN B 16 2.750 2.476 -0.101 1.00 0.00 C ATOM 748 O ASN B 16 3.868 2.503 -0.617 1.00 0.00 O ATOM 749 CB ASN B 16 1.114 0.581 -0.221 1.00 0.00 C ATOM 750 CG ASN B 16 1.497 0.345 -1.670 1.00 0.00 C ATOM 751 OD1 ASN B 16 2.639 0.573 -2.066 1.00 0.00 O ATOM 752 ND2 ASN B 16 0.538 -0.112 -2.468 1.00 0.00 N ATOM 0 H ASN B 16 0.857 1.137 2.165 1.00 0.00 H new ATOM 0 HA ASN B 16 3.074 0.513 0.666 1.00 0.00 H new ATOM 0 HB2 ASN B 16 0.832 -0.368 0.235 1.00 0.00 H new ATOM 0 HB3 ASN B 16 0.237 1.227 -0.182 1.00 0.00 H new ATOM 0 HD21 ASN B 16 0.735 -0.288 -3.453 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -0.395 -0.287 -2.095 1.00 0.00 H new ATOM 759 N TYR B 17 1.925 3.520 -0.113 1.00 0.00 N ATOM 760 CA TYR B 17 2.302 4.779 -0.746 1.00 0.00 C ATOM 761 C TYR B 17 3.663 5.248 -0.245 1.00 0.00 C ATOM 762 O TYR B 17 4.489 5.735 -1.018 1.00 0.00 O ATOM 763 CB TYR B 17 1.247 5.854 -0.477 1.00 0.00 C ATOM 764 CG TYR B 17 1.600 7.201 -1.066 1.00 0.00 C ATOM 765 CD1 TYR B 17 2.082 7.307 -2.364 1.00 0.00 C ATOM 766 CD2 TYR B 17 1.455 8.366 -0.323 1.00 0.00 C ATOM 767 CE1 TYR B 17 2.409 8.536 -2.906 1.00 0.00 C ATOM 768 CE2 TYR B 17 1.780 9.598 -0.857 1.00 0.00 C ATOM 769 CZ TYR B 17 2.257 9.678 -2.149 1.00 0.00 C ATOM 770 OH TYR B 17 2.582 10.903 -2.685 1.00 0.00 O ATOM 0 H TYR B 17 0.995 3.519 0.307 1.00 0.00 H new ATOM 0 HA TYR B 17 2.365 4.610 -1.821 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.292 5.526 -0.886 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.113 5.960 0.600 1.00 0.00 H new ATOM 0 HD1 TYR B 17 2.203 6.415 -2.960 1.00 0.00 H new ATOM 0 HD2 TYR B 17 1.082 8.308 0.689 1.00 0.00 H new ATOM 0 HE1 TYR B 17 2.782 8.601 -3.918 1.00 0.00 H new ATOM 0 HE2 TYR B 17 1.661 10.494 -0.266 1.00 0.00 H new ATOM 0 HH TYR B 17 2.416 11.605 -2.022 1.00 0.00 H new ATOM 780 N ALA B 18 3.893 5.091 1.055 1.00 0.00 N ATOM 781 CA ALA B 18 5.156 5.491 1.658 1.00 0.00 C ATOM 782 C ALA B 18 6.301 4.657 1.105 1.00 0.00 C ATOM 783 O ALA B 18 7.325 5.195 0.685 1.00 0.00 O ATOM 784 CB ALA B 18 5.084 5.369 3.172 1.00 0.00 C ATOM 0 H ALA B 18 3.221 4.690 1.709 1.00 0.00 H new ATOM 0 HA ALA B 18 5.343 6.535 1.406 1.00 0.00 H new ATOM 0 HB1 ALA B 18 6.036 5.672 3.607 1.00 0.00 H new ATOM 0 HB2 ALA B 18 4.291 6.013 3.552 1.00 0.00 H new ATOM 0 HB3 ALA B 18 4.873 4.335 3.444 1.00 0.00 H new ATOM 790 N LEU B 19 6.122 3.338 1.091 1.00 0.00 N ATOM 791 CA LEU B 19 7.151 2.449 0.567 1.00 0.00 C ATOM 792 C LEU B 19 7.398 2.762 -0.901 1.00 0.00 C ATOM 793 O LEU B 19 8.518 3.066 -1.297 1.00 0.00 O ATOM 794 CB LEU B 19 6.756 0.976 0.724 1.00 0.00 C ATOM 795 CG LEU B 19 5.909 0.643 1.953 1.00 0.00 C ATOM 796 CD1 LEU B 19 5.739 -0.862 2.090 1.00 0.00 C ATOM 797 CD2 LEU B 19 6.538 1.224 3.211 1.00 0.00 C ATOM 0 H LEU B 19 5.284 2.867 1.433 1.00 0.00 H new ATOM 0 HA LEU B 19 8.064 2.614 1.140 1.00 0.00 H new ATOM 0 HB2 LEU B 19 6.207 0.669 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU B 19 7.666 0.377 0.760 1.00 0.00 H new ATOM 0 HG LEU B 19 4.924 1.092 1.823 1.00 0.00 H new ATOM 0 HD11 LEU B 19 5.134 -1.081 2.970 1.00 0.00 H new ATOM 0 HD12 LEU B 19 5.244 -1.255 1.202 1.00 0.00 H new ATOM 0 HD13 LEU B 19 6.717 -1.330 2.197 1.00 0.00 H new ATOM 0 HD21 LEU B 19 5.920 0.976 4.074 1.00 0.00 H new ATOM 0 HD22 LEU B 19 7.535 0.805 3.346 1.00 0.00 H new ATOM 0 HD23 LEU B 19 6.609 2.307 3.115 1.00 0.00 H new ATOM 809 N LYS B 20 6.334 2.700 -1.700 1.00 0.00 N ATOM 810 CA LYS B 20 6.416 2.985 -3.133 1.00 0.00 C ATOM 811 C LYS B 20 7.354 4.156 -3.423 1.00 0.00 C ATOM 812 O LYS B 20 7.988 4.210 -4.477 1.00 0.00 O ATOM 813 CB LYS B 20 5.024 3.299 -3.683 1.00 0.00 C ATOM 814 CG LYS B 20 4.775 2.722 -5.066 1.00 0.00 C ATOM 815 CD LYS B 20 3.924 1.466 -4.997 1.00 0.00 C ATOM 816 CE LYS B 20 2.504 1.727 -5.468 1.00 0.00 C ATOM 817 NZ LYS B 20 2.366 1.557 -6.941 1.00 0.00 N ATOM 0 H LYS B 20 5.399 2.453 -1.377 1.00 0.00 H new ATOM 0 HA LYS B 20 6.818 2.099 -3.623 1.00 0.00 H new ATOM 0 HB2 LYS B 20 4.274 2.909 -2.995 1.00 0.00 H new ATOM 0 HB3 LYS B 20 4.892 4.380 -3.720 1.00 0.00 H new ATOM 0 HG2 LYS B 20 4.278 3.466 -5.688 1.00 0.00 H new ATOM 0 HG3 LYS B 20 5.728 2.492 -5.543 1.00 0.00 H new ATOM 0 HD2 LYS B 20 4.374 0.686 -5.611 1.00 0.00 H new ATOM 0 HD3 LYS B 20 3.906 1.094 -3.973 1.00 0.00 H new ATOM 0 HE2 LYS B 20 1.822 1.046 -4.959 1.00 0.00 H new ATOM 0 HE3 LYS B 20 2.210 2.739 -5.191 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 1.786 2.329 -7.327 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 3.307 1.577 -7.383 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 1.908 0.646 -7.144 1.00 0.00 H new ATOM 831 N GLN B 21 7.427 5.095 -2.485 1.00 0.00 N ATOM 832 CA GLN B 21 8.274 6.270 -2.641 1.00 0.00 C ATOM 833 C GLN B 21 9.724 5.984 -2.246 1.00 0.00 C ATOM 834 O GLN B 21 10.655 6.442 -2.908 1.00 0.00 O ATOM 835 CB GLN B 21 7.723 7.425 -1.804 1.00 0.00 C ATOM 836 CG GLN B 21 8.559 8.693 -1.887 1.00 0.00 C ATOM 837 CD GLN B 21 7.770 9.935 -1.524 1.00 0.00 C ATOM 838 OE1 GLN B 21 6.584 9.861 -1.205 1.00 0.00 O ATOM 839 NE2 GLN B 21 8.428 11.088 -1.570 1.00 0.00 N ATOM 0 H GLN B 21 6.908 5.064 -1.607 1.00 0.00 H new ATOM 0 HA GLN B 21 8.267 6.545 -3.696 1.00 0.00 H new ATOM 0 HB2 GLN B 21 6.708 7.648 -2.132 1.00 0.00 H new ATOM 0 HB3 GLN B 21 7.660 7.110 -0.763 1.00 0.00 H new ATOM 0 HG2 GLN B 21 9.416 8.603 -1.219 1.00 0.00 H new ATOM 0 HG3 GLN B 21 8.952 8.799 -2.898 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.412 11.104 -1.840 1.00 0.00 H new ATOM 0 HE22 GLN B 21 7.950 11.958 -1.335 1.00 0.00 H new ATOM 848 N LYS B 22 9.912 5.249 -1.152 1.00 0.00 N ATOM 849 CA LYS B 22 11.254 4.936 -0.664 1.00 0.00 C ATOM 850 C LYS B 22 11.806 3.634 -1.251 1.00 0.00 C ATOM 851 O LYS B 22 13.020 3.442 -1.295 1.00 0.00 O ATOM 852 CB LYS B 22 11.248 4.850 0.862 1.00 0.00 C ATOM 853 CG LYS B 22 10.150 3.957 1.412 1.00 0.00 C ATOM 854 CD LYS B 22 10.703 2.914 2.372 1.00 0.00 C ATOM 855 CE LYS B 22 11.375 3.562 3.572 1.00 0.00 C ATOM 856 NZ LYS B 22 10.404 3.847 4.665 1.00 0.00 N ATOM 0 H LYS B 22 9.156 4.860 -0.588 1.00 0.00 H new ATOM 0 HA LYS B 22 11.909 5.743 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS B 22 12.214 4.476 1.201 1.00 0.00 H new ATOM 0 HB3 LYS B 22 11.132 5.852 1.274 1.00 0.00 H new ATOM 0 HG2 LYS B 22 9.407 4.567 1.926 1.00 0.00 H new ATOM 0 HG3 LYS B 22 9.639 3.459 0.588 1.00 0.00 H new ATOM 0 HD2 LYS B 22 9.895 2.266 2.712 1.00 0.00 H new ATOM 0 HD3 LYS B 22 11.420 2.281 1.850 1.00 0.00 H new ATOM 0 HE2 LYS B 22 12.161 2.906 3.946 1.00 0.00 H new ATOM 0 HE3 LYS B 22 11.855 4.490 3.262 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 10.901 4.288 5.465 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 9.668 4.493 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 9.964 2.958 4.979 1.00 0.00 H new ATOM 870 N VAL B 23 10.918 2.739 -1.687 1.00 0.00 N ATOM 871 CA VAL B 23 11.336 1.453 -2.253 1.00 0.00 C ATOM 872 C VAL B 23 12.548 1.615 -3.169 1.00 0.00 C ATOM 873 O VAL B 23 13.639 1.134 -2.860 1.00 0.00 O ATOM 874 CB VAL B 23 10.196 0.772 -3.042 1.00 0.00 C ATOM 875 CG1 VAL B 23 10.663 -0.557 -3.623 1.00 0.00 C ATOM 876 CG2 VAL B 23 8.976 0.565 -2.154 1.00 0.00 C ATOM 0 H VAL B 23 9.908 2.879 -1.660 1.00 0.00 H new ATOM 0 HA VAL B 23 11.604 0.820 -1.407 1.00 0.00 H new ATOM 0 HB VAL B 23 9.914 1.428 -3.866 1.00 0.00 H new ATOM 0 HG11 VAL B 23 9.845 -1.020 -4.175 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.503 -0.385 -4.296 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.975 -1.218 -2.814 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.185 0.084 -2.729 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.245 -0.067 -1.308 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.624 1.530 -1.789 1.00 0.00 H new ATOM 886 N GLN B 24 12.354 2.298 -4.292 1.00 0.00 N ATOM 887 CA GLN B 24 13.437 2.525 -5.241 1.00 0.00 C ATOM 888 C GLN B 24 14.599 3.248 -4.570 1.00 0.00 C ATOM 889 O GLN B 24 15.759 3.050 -4.931 1.00 0.00 O ATOM 890 CB GLN B 24 12.936 3.336 -6.437 1.00 0.00 C ATOM 891 CG GLN B 24 12.295 4.659 -6.052 1.00 0.00 C ATOM 892 CD GLN B 24 11.696 5.384 -7.240 1.00 0.00 C ATOM 893 OE1 GLN B 24 11.436 4.783 -8.282 1.00 0.00 O ATOM 894 NE2 GLN B 24 11.472 6.684 -7.088 1.00 0.00 N ATOM 0 H GLN B 24 11.459 2.703 -4.567 1.00 0.00 H new ATOM 0 HA GLN B 24 13.789 1.556 -5.594 1.00 0.00 H new ATOM 0 HB2 GLN B 24 13.772 3.529 -7.109 1.00 0.00 H new ATOM 0 HB3 GLN B 24 12.212 2.739 -6.992 1.00 0.00 H new ATOM 0 HG2 GLN B 24 11.516 4.479 -5.311 1.00 0.00 H new ATOM 0 HG3 GLN B 24 13.043 5.297 -5.581 1.00 0.00 H new ATOM 0 HE21 GLN B 24 11.703 7.142 -6.206 1.00 0.00 H new ATOM 0 HE22 GLN B 24 11.069 7.225 -7.853 1.00 0.00 H new ATOM 903 N ALA B 25 14.279 4.081 -3.584 1.00 0.00 N ATOM 904 CA ALA B 25 15.296 4.826 -2.854 1.00 0.00 C ATOM 905 C ALA B 25 16.175 3.885 -2.042 1.00 0.00 C ATOM 906 O ALA B 25 17.390 4.063 -1.964 1.00 0.00 O ATOM 907 CB ALA B 25 14.646 5.863 -1.950 1.00 0.00 C ATOM 0 H ALA B 25 13.323 4.256 -3.273 1.00 0.00 H new ATOM 0 HA ALA B 25 15.928 5.343 -3.576 1.00 0.00 H new ATOM 0 HB1 ALA B 25 15.419 6.411 -1.411 1.00 0.00 H new ATOM 0 HB2 ALA B 25 14.062 6.558 -2.554 1.00 0.00 H new ATOM 0 HB3 ALA B 25 13.991 5.364 -1.236 1.00 0.00 H new ATOM 913 N LEU B 26 15.550 2.875 -1.441 1.00 0.00 N ATOM 914 CA LEU B 26 16.274 1.897 -0.639 1.00 0.00 C ATOM 915 C LEU B 26 17.308 1.168 -1.490 1.00 0.00 C ATOM 916 O LEU B 26 18.512 1.277 -1.255 1.00 0.00 O ATOM 917 CB LEU B 26 15.304 0.883 -0.027 1.00 0.00 C ATOM 918 CG LEU B 26 14.257 1.468 0.922 1.00 0.00 C ATOM 919 CD1 LEU B 26 13.214 0.419 1.272 1.00 0.00 C ATOM 920 CD2 LEU B 26 14.923 2.004 2.183 1.00 0.00 C ATOM 0 H LEU B 26 14.544 2.714 -1.495 1.00 0.00 H new ATOM 0 HA LEU B 26 16.786 2.428 0.163 1.00 0.00 H new ATOM 0 HB2 LEU B 26 14.788 0.365 -0.836 1.00 0.00 H new ATOM 0 HB3 LEU B 26 15.882 0.134 0.514 1.00 0.00 H new ATOM 0 HG LEU B 26 13.757 2.296 0.420 1.00 0.00 H new ATOM 0 HD11 LEU B 26 12.476 0.851 1.948 1.00 0.00 H new ATOM 0 HD12 LEU B 26 12.718 0.081 0.362 1.00 0.00 H new ATOM 0 HD13 LEU B 26 13.699 -0.428 1.757 1.00 0.00 H new ATOM 0 HD21 LEU B 26 14.164 2.417 2.848 1.00 0.00 H new ATOM 0 HD22 LEU B 26 15.448 1.194 2.690 1.00 0.00 H new ATOM 0 HD23 LEU B 26 15.634 2.785 1.915 1.00 0.00 H new ATOM 932 N ARG B 27 16.825 0.424 -2.480 1.00 0.00 N ATOM 933 CA ARG B 27 17.700 -0.326 -3.374 1.00 0.00 C ATOM 934 C ARG B 27 18.706 0.595 -4.057 1.00 0.00 C ATOM 935 O ARG B 27 19.815 0.178 -4.393 1.00 0.00 O ATOM 936 CB ARG B 27 16.872 -1.068 -4.427 1.00 0.00 C ATOM 937 CG ARG B 27 15.803 -0.208 -5.084 1.00 0.00 C ATOM 938 CD ARG B 27 14.456 -0.916 -5.111 1.00 0.00 C ATOM 939 NE ARG B 27 13.723 -0.651 -6.346 1.00 0.00 N ATOM 940 CZ ARG B 27 14.085 -1.119 -7.539 1.00 0.00 C ATOM 941 NH1 ARG B 27 15.169 -1.874 -7.662 1.00 0.00 N ATOM 942 NH2 ARG B 27 13.361 -0.830 -8.611 1.00 0.00 N ATOM 0 H ARG B 27 15.830 0.324 -2.684 1.00 0.00 H new ATOM 0 HA ARG B 27 18.251 -1.052 -2.776 1.00 0.00 H new ATOM 0 HB2 ARG B 27 17.541 -1.452 -5.197 1.00 0.00 H new ATOM 0 HB3 ARG B 27 16.396 -1.930 -3.960 1.00 0.00 H new ATOM 0 HG2 ARG B 27 15.709 0.734 -4.543 1.00 0.00 H new ATOM 0 HG3 ARG B 27 16.107 0.037 -6.102 1.00 0.00 H new ATOM 0 HD2 ARG B 27 14.609 -1.990 -5.003 1.00 0.00 H new ATOM 0 HD3 ARG B 27 13.859 -0.592 -4.259 1.00 0.00 H new ATOM 0 HE ARG B 27 12.884 -0.073 -6.292 1.00 0.00 H new ATOM 0 HH11 ARG B 27 15.730 -2.099 -6.840 1.00 0.00 H new ATOM 0 HH12 ARG B 27 15.441 -2.230 -8.578 1.00 0.00 H new ATOM 0 HH21 ARG B 27 12.527 -0.249 -8.522 1.00 0.00 H new ATOM 0 HH22 ARG B 27 13.638 -1.188 -9.525 1.00 0.00 H new ATOM 956 N HIS B 28 18.314 1.849 -4.259 1.00 0.00 N ATOM 957 CA HIS B 28 19.183 2.827 -4.901 1.00 0.00 C ATOM 958 C HIS B 28 20.466 3.022 -4.099 1.00 0.00 C ATOM 959 O HIS B 28 21.524 3.309 -4.660 1.00 0.00 O ATOM 960 CB HIS B 28 18.455 4.165 -5.056 1.00 0.00 C ATOM 961 CG HIS B 28 17.951 4.413 -6.444 1.00 0.00 C ATOM 962 ND1 HIS B 28 18.268 5.528 -7.188 1.00 0.00 N ATOM 963 CD2 HIS B 28 17.133 3.662 -7.226 1.00 0.00 C ATOM 964 CE1 HIS B 28 17.647 5.423 -8.372 1.00 0.00 C ATOM 965 NE2 HIS B 28 16.946 4.308 -8.445 1.00 0.00 N ATOM 0 H HIS B 28 17.400 2.211 -3.987 1.00 0.00 H new ATOM 0 HA HIS B 28 19.447 2.449 -5.889 1.00 0.00 H new ATOM 0 HB2 HIS B 28 17.615 4.195 -4.362 1.00 0.00 H new ATOM 0 HB3 HIS B 28 19.131 4.972 -4.774 1.00 0.00 H new ATOM 0 HD2 HIS B 28 16.697 2.714 -6.947 1.00 0.00 H new ATOM 0 HE1 HIS B 28 17.712 6.156 -9.163 1.00 0.00 H new ATOM 0 HE2 HIS B 28 16.383 3.986 -9.232 1.00 0.00 H new ATOM 973 N LYS B 29 20.365 2.865 -2.783 1.00 0.00 N ATOM 974 CA LYS B 29 21.517 3.024 -1.903 1.00 0.00 C ATOM 975 C LYS B 29 22.599 1.999 -2.231 1.00 0.00 C ATOM 976 O LYS B 29 23.721 2.359 -2.585 1.00 0.00 O ATOM 977 CB LYS B 29 21.091 2.884 -0.440 1.00 0.00 C ATOM 978 CG LYS B 29 21.999 3.619 0.531 1.00 0.00 C ATOM 979 CD LYS B 29 23.195 2.770 0.928 1.00 0.00 C ATOM 980 CE LYS B 29 22.956 2.049 2.244 1.00 0.00 C ATOM 981 NZ LYS B 29 24.196 1.963 3.064 1.00 0.00 N ATOM 0 H LYS B 29 19.497 2.628 -2.303 1.00 0.00 H new ATOM 0 HA LYS B 29 21.928 4.021 -2.060 1.00 0.00 H new ATOM 0 HB2 LYS B 29 20.074 3.260 -0.329 1.00 0.00 H new ATOM 0 HB3 LYS B 29 21.071 1.827 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS B 29 22.345 4.547 0.075 1.00 0.00 H new ATOM 0 HG3 LYS B 29 21.434 3.893 1.422 1.00 0.00 H new ATOM 0 HD2 LYS B 29 23.400 2.040 0.145 1.00 0.00 H new ATOM 0 HD3 LYS B 29 24.079 3.402 1.014 1.00 0.00 H new ATOM 0 HE2 LYS B 29 22.183 2.571 2.808 1.00 0.00 H new ATOM 0 HE3 LYS B 29 22.582 1.045 2.045 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 23.990 1.464 3.953 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 24.926 1.443 2.536 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 24.539 2.922 3.276 1.00 0.00 H new ATOM 995 N GLY B 30 22.253 0.722 -2.111 1.00 0.00 N ATOM 996 CA GLY B 30 23.204 -0.336 -2.399 1.00 0.00 C ATOM 997 C GLY B 30 23.284 -1.362 -1.286 1.00 0.00 C ATOM 998 O GLY B 30 22.383 -2.184 -1.125 1.00 0.00 O ATOM 0 H GLY B 30 21.330 0.400 -1.819 1.00 0.00 H new ATOM 0 HA2 GLY B 30 22.921 -0.832 -3.327 1.00 0.00 H new ATOM 0 HA3 GLY B 30 24.190 0.100 -2.559 1.00 0.00 H new HETATM 1002 N NH2 B 31 24.364 -1.320 -0.515 1.00 0.00 N TER 1005 NH2 B 31