USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 360 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 18 TYR OH : rot -167:sc= 2.05 USER MOD Set 1.2: A 40 SER OG : rot 67:sc= 1.33 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= 0 (180deg=-0.0117) USER MOD Single : A 2 ASN : amide:sc= -0.263 K(o=-0.26,f=-2.1) USER MOD Single : A 3 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.027) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.0358 K(o=-0.036,f=-0.76) USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= -1.34 (180deg=-5.39!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot -165:sc= -3.47 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.324 K(o=-0.32,f=-1.5) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.019 -3.983 -2.783 1.00 51.42 N ATOM 2 CA MET A 1 0.537 -3.119 -3.838 1.00 2.13 C ATOM 3 C MET A 1 1.789 -2.382 -3.371 1.00 73.21 C ATOM 4 O MET A 1 1.745 -1.187 -3.082 1.00 61.21 O ATOM 5 CB MET A 1 -0.529 -2.112 -4.272 1.00 15.21 C ATOM 6 CG MET A 1 -1.740 -2.754 -4.930 1.00 64.24 C ATOM 7 SD MET A 1 -2.534 -1.670 -6.132 1.00 42.31 S ATOM 8 CE MET A 1 -4.261 -2.023 -5.817 1.00 53.21 C ATOM 0 H1 MET A 1 -0.781 -4.537 -3.150 1.00 51.42 H new ATOM 0 H2 MET A 1 0.769 -4.628 -2.463 1.00 51.42 H new ATOM 0 H3 MET A 1 -0.301 -3.400 -1.983 1.00 51.42 H new ATOM 0 HA MET A 1 0.802 -3.746 -4.689 1.00 2.13 H new ATOM 0 HB2 MET A 1 -0.857 -1.545 -3.401 1.00 15.21 H new ATOM 0 HB3 MET A 1 -0.083 -1.400 -4.967 1.00 15.21 H new ATOM 0 HG2 MET A 1 -1.434 -3.676 -5.425 1.00 64.24 H new ATOM 0 HG3 MET A 1 -2.463 -3.029 -4.162 1.00 64.24 H new ATOM 0 HE1 MET A 1 -4.882 -1.427 -6.485 1.00 53.21 H new ATOM 0 HE2 MET A 1 -4.454 -3.082 -5.991 1.00 53.21 H new ATOM 0 HE3 MET A 1 -4.500 -1.776 -4.783 1.00 53.21 H new ATOM 18 N ASN A 2 2.903 -3.104 -3.300 1.00 13.32 N ATOM 19 CA ASN A 2 4.166 -2.518 -2.867 1.00 43.12 C ATOM 20 C ASN A 2 5.206 -2.585 -3.981 1.00 45.53 C ATOM 21 O ASN A 2 5.076 -3.367 -4.922 1.00 74.54 O ATOM 22 CB ASN A 2 4.688 -3.240 -1.623 1.00 71.23 C ATOM 23 CG ASN A 2 3.604 -3.462 -0.586 1.00 73.35 C ATOM 24 OD1 ASN A 2 2.611 -2.735 -0.544 1.00 45.31 O ATOM 25 ND2 ASN A 2 3.789 -4.472 0.256 1.00 1.44 N ATOM 0 H ASN A 2 2.956 -4.095 -3.537 1.00 13.32 H new ATOM 0 HA ASN A 2 3.987 -1.471 -2.623 1.00 43.12 H new ATOM 0 HB2 ASN A 2 5.110 -4.202 -1.915 1.00 71.23 H new ATOM 0 HB3 ASN A 2 5.496 -2.658 -1.181 1.00 71.23 H new ATOM 0 HD21 ASN A 2 3.093 -4.671 0.974 1.00 1.44 H new ATOM 0 HD22 ASN A 2 4.627 -5.049 0.184 1.00 1.44 H new ATOM 32 N LYS A 3 6.241 -1.758 -3.868 1.00 34.02 N ATOM 33 CA LYS A 3 7.306 -1.723 -4.863 1.00 55.02 C ATOM 34 C LYS A 3 8.136 -3.002 -4.817 1.00 12.31 C ATOM 35 O LYS A 3 8.634 -3.466 -5.842 1.00 13.10 O ATOM 36 CB LYS A 3 8.207 -0.508 -4.633 1.00 23.22 C ATOM 37 CG LYS A 3 7.464 0.816 -4.668 1.00 44.24 C ATOM 38 CD LYS A 3 8.424 1.991 -4.756 1.00 13.43 C ATOM 39 CE LYS A 3 7.687 3.320 -4.675 1.00 32.52 C ATOM 40 NZ LYS A 3 7.213 3.608 -3.293 1.00 21.23 N ATOM 0 H LYS A 3 6.364 -1.103 -3.096 1.00 34.02 H new ATOM 0 HA LYS A 3 6.846 -1.645 -5.848 1.00 55.02 H new ATOM 0 HB2 LYS A 3 8.703 -0.611 -3.668 1.00 23.22 H new ATOM 0 HB3 LYS A 3 8.988 -0.497 -5.393 1.00 23.22 H new ATOM 0 HG2 LYS A 3 6.788 0.832 -5.523 1.00 44.24 H new ATOM 0 HG3 LYS A 3 6.849 0.913 -3.773 1.00 44.24 H new ATOM 0 HD2 LYS A 3 9.153 1.928 -3.948 1.00 13.43 H new ATOM 0 HD3 LYS A 3 8.980 1.939 -5.692 1.00 13.43 H new ATOM 0 HE2 LYS A 3 8.346 4.122 -5.007 1.00 32.52 H new ATOM 0 HE3 LYS A 3 6.835 3.305 -5.355 1.00 32.52 H new ATOM 0 HZ1 LYS A 3 6.807 4.565 -3.258 1.00 21.23 H new ATOM 0 HZ2 LYS A 3 6.488 2.913 -3.023 1.00 21.23 H new ATOM 0 HZ3 LYS A 3 8.013 3.547 -2.632 1.00 21.23 H new ATOM 54 N GLU A 4 8.279 -3.566 -3.622 1.00 20.21 N ATOM 55 CA GLU A 4 9.049 -4.792 -3.444 1.00 53.11 C ATOM 56 C GLU A 4 8.210 -6.017 -3.798 1.00 45.12 C ATOM 57 O GLU A 4 8.720 -6.994 -4.347 1.00 62.24 O ATOM 58 CB GLU A 4 9.549 -4.902 -2.002 1.00 55.11 C ATOM 59 CG GLU A 4 10.774 -4.050 -1.716 1.00 31.20 C ATOM 60 CD GLU A 4 12.035 -4.877 -1.556 1.00 33.20 C ATOM 61 OE1 GLU A 4 12.877 -4.858 -2.478 1.00 72.42 O ATOM 62 OE2 GLU A 4 12.180 -5.543 -0.510 1.00 15.04 O ATOM 0 H GLU A 4 7.872 -3.194 -2.764 1.00 20.21 H new ATOM 0 HA GLU A 4 9.906 -4.753 -4.116 1.00 53.11 H new ATOM 0 HB2 GLU A 4 8.747 -4.609 -1.325 1.00 55.11 H new ATOM 0 HB3 GLU A 4 9.783 -5.944 -1.786 1.00 55.11 H new ATOM 0 HG2 GLU A 4 10.913 -3.336 -2.528 1.00 31.20 H new ATOM 0 HG3 GLU A 4 10.606 -3.471 -0.808 1.00 31.20 H new ATOM 69 N HIS A 5 6.921 -5.957 -3.479 1.00 44.13 N ATOM 70 CA HIS A 5 6.011 -7.061 -3.763 1.00 44.14 C ATOM 71 C HIS A 5 5.664 -7.110 -5.248 1.00 72.02 C ATOM 72 O HIS A 5 5.690 -8.175 -5.866 1.00 55.44 O ATOM 73 CB HIS A 5 4.735 -6.924 -2.933 1.00 51.01 C ATOM 74 CG HIS A 5 4.044 -8.228 -2.677 1.00 50.04 C ATOM 75 ND1 HIS A 5 4.179 -8.933 -1.500 1.00 11.00 N ATOM 76 CD2 HIS A 5 3.207 -8.954 -3.455 1.00 10.10 C ATOM 77 CE1 HIS A 5 3.456 -10.037 -1.565 1.00 42.11 C ATOM 78 NE2 HIS A 5 2.856 -10.073 -2.741 1.00 60.22 N ATOM 0 H HIS A 5 6.483 -5.156 -3.024 1.00 44.13 H new ATOM 0 HA HIS A 5 6.512 -7.991 -3.494 1.00 44.14 H new ATOM 0 HB2 HIS A 5 4.981 -6.459 -1.978 1.00 51.01 H new ATOM 0 HB3 HIS A 5 4.047 -6.253 -3.447 1.00 51.01 H new ATOM 0 HD2 HIS A 5 2.877 -8.700 -4.452 1.00 10.10 H new ATOM 0 HE1 HIS A 5 3.370 -10.783 -0.789 1.00 42.11 H new ATOM 0 HE2 HIS A 5 2.233 -10.812 -3.066 1.00 60.22 H new ATOM 86 N ILE A 6 5.339 -5.952 -5.813 1.00 75.33 N ATOM 87 CA ILE A 6 4.986 -5.864 -7.225 1.00 22.20 C ATOM 88 C ILE A 6 6.086 -6.450 -8.104 1.00 22.23 C ATOM 89 O ILE A 6 5.812 -7.037 -9.152 1.00 4.04 O ATOM 90 CB ILE A 6 4.726 -4.407 -7.650 1.00 65.05 C ATOM 91 CG1 ILE A 6 4.074 -4.365 -9.034 1.00 65.31 C ATOM 92 CG2 ILE A 6 6.025 -3.615 -7.647 1.00 2.41 C ATOM 93 CD1 ILE A 6 3.848 -2.963 -9.553 1.00 41.33 C ATOM 0 H ILE A 6 5.313 -5.062 -5.315 1.00 75.33 H new ATOM 0 HA ILE A 6 4.071 -6.442 -7.359 1.00 22.20 H new ATOM 0 HB ILE A 6 4.043 -3.951 -6.933 1.00 65.05 H new ATOM 0 HG12 ILE A 6 4.703 -4.908 -9.740 1.00 65.31 H new ATOM 0 HG13 ILE A 6 3.118 -4.887 -8.992 1.00 65.31 H new ATOM 0 HG21 ILE A 6 5.825 -2.587 -7.950 1.00 2.41 H new ATOM 0 HG22 ILE A 6 6.453 -3.622 -6.644 1.00 2.41 H new ATOM 0 HG23 ILE A 6 6.729 -4.068 -8.345 1.00 2.41 H new ATOM 0 HD11 ILE A 6 3.383 -3.010 -10.538 1.00 41.33 H new ATOM 0 HD12 ILE A 6 3.194 -2.423 -8.868 1.00 41.33 H new ATOM 0 HD13 ILE A 6 4.804 -2.444 -9.627 1.00 41.33 H new ATOM 105 N LEU A 7 7.331 -6.289 -7.669 1.00 62.15 N ATOM 106 CA LEU A 7 8.474 -6.804 -8.415 1.00 43.05 C ATOM 107 C LEU A 7 8.554 -8.324 -8.310 1.00 14.50 C ATOM 108 O LEU A 7 8.988 -8.999 -9.243 1.00 13.51 O ATOM 109 CB LEU A 7 9.770 -6.177 -7.898 1.00 62.02 C ATOM 110 CG LEU A 7 11.026 -6.454 -8.725 1.00 43.41 C ATOM 111 CD1 LEU A 7 11.018 -5.627 -10.001 1.00 51.24 C ATOM 112 CD2 LEU A 7 12.277 -6.164 -7.908 1.00 61.01 C ATOM 0 H LEU A 7 7.575 -5.806 -6.804 1.00 62.15 H new ATOM 0 HA LEU A 7 8.341 -6.538 -9.464 1.00 43.05 H new ATOM 0 HB2 LEU A 7 9.629 -5.098 -7.838 1.00 62.02 H new ATOM 0 HB3 LEU A 7 9.942 -6.533 -6.882 1.00 62.02 H new ATOM 0 HG LEU A 7 11.031 -7.509 -9.000 1.00 43.41 H new ATOM 0 HD11 LEU A 7 11.919 -5.837 -10.577 1.00 51.24 H new ATOM 0 HD12 LEU A 7 10.140 -5.883 -10.595 1.00 51.24 H new ATOM 0 HD13 LEU A 7 10.988 -4.567 -9.748 1.00 51.24 H new ATOM 0 HD21 LEU A 7 13.161 -6.367 -8.512 1.00 61.01 H new ATOM 0 HD22 LEU A 7 12.278 -5.118 -7.603 1.00 61.01 H new ATOM 0 HD23 LEU A 7 12.289 -6.800 -7.023 1.00 61.01 H new ATOM 124 N ALA A 8 8.129 -8.855 -7.168 1.00 64.22 N ATOM 125 CA ALA A 8 8.148 -10.295 -6.942 1.00 64.15 C ATOM 126 C ALA A 8 7.520 -11.043 -8.114 1.00 11.34 C ATOM 127 O ALA A 8 7.939 -12.150 -8.451 1.00 14.23 O ATOM 128 CB ALA A 8 7.426 -10.636 -5.647 1.00 50.15 C ATOM 0 H ALA A 8 7.768 -8.310 -6.385 1.00 64.22 H new ATOM 0 HA ALA A 8 9.188 -10.611 -6.859 1.00 64.15 H new ATOM 0 HB1 ALA A 8 7.448 -11.715 -5.491 1.00 50.15 H new ATOM 0 HB2 ALA A 8 7.921 -10.139 -4.813 1.00 50.15 H new ATOM 0 HB3 ALA A 8 6.391 -10.299 -5.708 1.00 50.15 H new ATOM 134 N GLN A 9 6.513 -10.431 -8.729 1.00 1.44 N ATOM 135 CA GLN A 9 5.827 -11.040 -9.861 1.00 74.33 C ATOM 136 C GLN A 9 6.722 -11.056 -11.096 1.00 33.40 C ATOM 137 O GLN A 9 6.792 -12.055 -11.812 1.00 61.33 O ATOM 138 CB GLN A 9 4.531 -10.286 -10.166 1.00 21.03 C ATOM 139 CG GLN A 9 3.605 -10.159 -8.967 1.00 2.42 C ATOM 140 CD GLN A 9 2.829 -11.431 -8.691 1.00 20.30 C ATOM 141 OE1 GLN A 9 2.372 -12.106 -9.614 1.00 53.32 O ATOM 142 NE2 GLN A 9 2.676 -11.767 -7.415 1.00 61.24 N ATOM 0 H GLN A 9 6.155 -9.514 -8.462 1.00 1.44 H new ATOM 0 HA GLN A 9 5.586 -12.069 -9.596 1.00 74.33 H new ATOM 0 HB2 GLN A 9 4.778 -9.289 -10.531 1.00 21.03 H new ATOM 0 HB3 GLN A 9 4.003 -10.798 -10.970 1.00 21.03 H new ATOM 0 HG2 GLN A 9 4.191 -9.897 -8.086 1.00 2.42 H new ATOM 0 HG3 GLN A 9 2.905 -9.341 -9.138 1.00 2.42 H new ATOM 0 HE21 GLN A 9 3.071 -11.178 -6.682 1.00 61.24 H new ATOM 0 HE22 GLN A 9 2.163 -12.614 -7.168 1.00 61.24 H new ATOM 151 N LYS A 10 7.405 -9.943 -11.340 1.00 75.00 N ATOM 152 CA LYS A 10 8.297 -9.828 -12.488 1.00 14.04 C ATOM 153 C LYS A 10 9.277 -10.995 -12.534 1.00 22.44 C ATOM 154 O LYS A 10 9.688 -11.430 -13.609 1.00 72.11 O ATOM 155 CB LYS A 10 9.064 -8.505 -12.432 1.00 62.24 C ATOM 156 CG LYS A 10 10.361 -8.521 -13.223 1.00 23.34 C ATOM 157 CD LYS A 10 11.541 -8.918 -12.350 1.00 53.44 C ATOM 158 CE LYS A 10 12.606 -9.650 -13.152 1.00 74.12 C ATOM 159 NZ LYS A 10 13.252 -10.732 -12.358 1.00 53.41 N ATOM 0 H LYS A 10 7.358 -9.107 -10.758 1.00 75.00 H new ATOM 0 HA LYS A 10 7.690 -9.851 -13.393 1.00 14.04 H new ATOM 0 HB2 LYS A 10 8.426 -7.708 -12.813 1.00 62.24 H new ATOM 0 HB3 LYS A 10 9.285 -8.267 -11.392 1.00 62.24 H new ATOM 0 HG2 LYS A 10 10.272 -9.219 -14.056 1.00 23.34 H new ATOM 0 HG3 LYS A 10 10.539 -7.535 -13.651 1.00 23.34 H new ATOM 0 HD2 LYS A 10 11.975 -8.027 -11.895 1.00 53.44 H new ATOM 0 HD3 LYS A 10 11.195 -9.555 -11.536 1.00 53.44 H new ATOM 0 HE2 LYS A 10 12.156 -10.076 -14.049 1.00 74.12 H new ATOM 0 HE3 LYS A 10 13.364 -8.940 -13.482 1.00 74.12 H new ATOM 0 HZ1 LYS A 10 14.275 -10.554 -12.296 1.00 53.41 H new ATOM 0 HZ2 LYS A 10 12.845 -10.750 -11.401 1.00 53.41 H new ATOM 0 HZ3 LYS A 10 13.088 -11.648 -12.822 1.00 53.41 H new ATOM 173 N GLU A 11 9.647 -11.499 -11.360 1.00 51.30 N ATOM 174 CA GLU A 11 10.579 -12.616 -11.268 1.00 72.43 C ATOM 175 C GLU A 11 9.897 -13.927 -11.652 1.00 15.55 C ATOM 176 O GLU A 11 10.519 -14.818 -12.228 1.00 62.41 O ATOM 177 CB GLU A 11 11.148 -12.720 -9.852 1.00 35.24 C ATOM 178 CG GLU A 11 12.664 -12.813 -9.810 1.00 14.54 C ATOM 179 CD GLU A 11 13.168 -13.587 -8.608 1.00 32.44 C ATOM 180 OE1 GLU A 11 14.114 -13.108 -7.948 1.00 63.43 O ATOM 181 OE2 GLU A 11 12.617 -14.672 -8.326 1.00 52.04 O ATOM 0 H GLU A 11 9.315 -11.151 -10.460 1.00 51.30 H new ATOM 0 HA GLU A 11 11.395 -12.433 -11.967 1.00 72.43 H new ATOM 0 HB2 GLU A 11 10.830 -11.850 -9.277 1.00 35.24 H new ATOM 0 HB3 GLU A 11 10.725 -13.598 -9.363 1.00 35.24 H new ATOM 0 HG2 GLU A 11 13.020 -13.293 -10.722 1.00 14.54 H new ATOM 0 HG3 GLU A 11 13.086 -11.808 -9.793 1.00 14.54 H new ATOM 188 N VAL A 12 8.612 -14.035 -11.326 1.00 63.32 N ATOM 189 CA VAL A 12 7.844 -15.235 -11.636 1.00 62.20 C ATOM 190 C VAL A 12 7.533 -15.319 -13.126 1.00 52.11 C ATOM 191 O VAL A 12 7.918 -16.276 -13.799 1.00 42.45 O ATOM 192 CB VAL A 12 6.524 -15.277 -10.844 1.00 10.32 C ATOM 193 CG1 VAL A 12 5.772 -16.568 -11.127 1.00 15.02 C ATOM 194 CG2 VAL A 12 6.792 -15.122 -9.354 1.00 52.54 C ATOM 0 H VAL A 12 8.082 -13.306 -10.848 1.00 63.32 H new ATOM 0 HA VAL A 12 8.459 -16.087 -11.348 1.00 62.20 H new ATOM 0 HB VAL A 12 5.900 -14.443 -11.167 1.00 10.32 H new ATOM 0 HG11 VAL A 12 4.842 -16.579 -10.559 1.00 15.02 H new ATOM 0 HG12 VAL A 12 5.547 -16.632 -12.192 1.00 15.02 H new ATOM 0 HG13 VAL A 12 6.387 -17.419 -10.834 1.00 15.02 H new ATOM 0 HG21 VAL A 12 5.848 -15.154 -8.809 1.00 52.54 H new ATOM 0 HG22 VAL A 12 7.435 -15.934 -9.014 1.00 52.54 H new ATOM 0 HG23 VAL A 12 7.285 -14.167 -9.170 1.00 52.54 H new ATOM 204 N LEU A 13 6.833 -14.311 -13.636 1.00 64.20 N ATOM 205 CA LEU A 13 6.470 -14.269 -15.048 1.00 71.52 C ATOM 206 C LEU A 13 7.699 -14.451 -15.933 1.00 3.04 C ATOM 207 O LEU A 13 8.831 -14.460 -15.447 1.00 63.44 O ATOM 208 CB LEU A 13 5.781 -12.944 -15.379 1.00 32.42 C ATOM 209 CG LEU A 13 6.444 -11.685 -14.820 1.00 20.23 C ATOM 210 CD1 LEU A 13 7.199 -10.948 -15.915 1.00 22.41 C ATOM 211 CD2 LEU A 13 5.406 -10.775 -14.180 1.00 11.20 C ATOM 0 H LEU A 13 6.506 -13.512 -13.093 1.00 64.20 H new ATOM 0 HA LEU A 13 5.780 -15.089 -15.244 1.00 71.52 H new ATOM 0 HB2 LEU A 13 5.723 -12.849 -16.463 1.00 32.42 H new ATOM 0 HB3 LEU A 13 4.757 -12.987 -15.007 1.00 32.42 H new ATOM 0 HG LEU A 13 7.158 -11.984 -14.053 1.00 20.23 H new ATOM 0 HD11 LEU A 13 7.664 -10.055 -15.498 1.00 22.41 H new ATOM 0 HD12 LEU A 13 7.969 -11.599 -16.328 1.00 22.41 H new ATOM 0 HD13 LEU A 13 6.505 -10.661 -16.705 1.00 22.41 H new ATOM 0 HD21 LEU A 13 5.896 -9.884 -13.788 1.00 11.20 H new ATOM 0 HD22 LEU A 13 4.667 -10.484 -14.927 1.00 11.20 H new ATOM 0 HD23 LEU A 13 4.910 -11.304 -13.366 1.00 11.20 H new ATOM 223 N THR A 14 7.470 -14.593 -17.234 1.00 50.04 N ATOM 224 CA THR A 14 8.558 -14.773 -18.187 1.00 41.10 C ATOM 225 C THR A 14 9.331 -13.475 -18.391 1.00 10.24 C ATOM 226 O THR A 14 8.870 -12.388 -18.041 1.00 74.21 O ATOM 227 CB THR A 14 8.036 -15.265 -19.550 1.00 30.30 C ATOM 228 OG1 THR A 14 6.640 -14.974 -19.674 1.00 15.40 O ATOM 229 CG2 THR A 14 8.263 -16.761 -19.708 1.00 72.21 C ATOM 0 H THR A 14 6.540 -14.587 -17.653 1.00 50.04 H new ATOM 0 HA THR A 14 9.223 -15.527 -17.767 1.00 41.10 H new ATOM 0 HB THR A 14 8.586 -14.745 -20.334 1.00 30.30 H new ATOM 0 HG1 THR A 14 6.316 -15.288 -20.544 1.00 15.40 H new ATOM 0 HG21 THR A 14 7.886 -17.086 -20.678 1.00 72.21 H new ATOM 0 HG22 THR A 14 9.330 -16.976 -19.642 1.00 72.21 H new ATOM 0 HG23 THR A 14 7.736 -17.295 -18.917 1.00 72.21 H new ATOM 237 N PRO A 15 10.535 -13.587 -18.970 1.00 5.10 N ATOM 238 CA PRO A 15 11.397 -12.431 -19.234 1.00 64.13 C ATOM 239 C PRO A 15 10.843 -11.534 -20.335 1.00 54.14 C ATOM 240 O PRO A 15 11.106 -10.331 -20.360 1.00 60.35 O ATOM 241 CB PRO A 15 12.718 -13.067 -19.677 1.00 54.11 C ATOM 242 CG PRO A 15 12.333 -14.399 -20.222 1.00 35.14 C ATOM 243 CD PRO A 15 11.148 -14.851 -19.412 1.00 44.32 C ATOM 0 HA PRO A 15 11.490 -11.785 -18.361 1.00 64.13 H new ATOM 0 HB2 PRO A 15 13.216 -12.459 -20.432 1.00 54.11 H new ATOM 0 HB3 PRO A 15 13.410 -13.166 -18.840 1.00 54.11 H new ATOM 0 HG2 PRO A 15 12.079 -14.329 -21.280 1.00 35.14 H new ATOM 0 HG3 PRO A 15 13.157 -15.108 -20.138 1.00 35.14 H new ATOM 0 HD2 PRO A 15 10.457 -15.446 -20.009 1.00 44.32 H new ATOM 0 HD3 PRO A 15 11.451 -15.468 -18.566 1.00 44.32 H new ATOM 251 N ILE A 16 10.074 -12.126 -21.243 1.00 53.31 N ATOM 252 CA ILE A 16 9.481 -11.379 -22.345 1.00 52.34 C ATOM 253 C ILE A 16 8.300 -10.540 -21.869 1.00 1.33 C ATOM 254 O ILE A 16 8.044 -9.456 -22.393 1.00 65.43 O ATOM 255 CB ILE A 16 9.008 -12.317 -23.471 1.00 71.14 C ATOM 256 CG1 ILE A 16 10.178 -12.680 -24.387 1.00 64.54 C ATOM 257 CG2 ILE A 16 7.887 -11.666 -24.268 1.00 2.21 C ATOM 258 CD1 ILE A 16 10.294 -14.164 -24.660 1.00 42.22 C ATOM 0 H ILE A 16 9.847 -13.120 -21.237 1.00 53.31 H new ATOM 0 HA ILE A 16 10.258 -10.721 -22.733 1.00 52.34 H new ATOM 0 HB ILE A 16 8.624 -13.233 -23.023 1.00 71.14 H new ATOM 0 HG12 ILE A 16 10.065 -12.152 -25.334 1.00 64.54 H new ATOM 0 HG13 ILE A 16 11.105 -12.328 -23.935 1.00 64.54 H new ATOM 0 HG21 ILE A 16 7.564 -12.342 -25.060 1.00 2.21 H new ATOM 0 HG22 ILE A 16 7.047 -11.453 -23.607 1.00 2.21 H new ATOM 0 HG23 ILE A 16 8.246 -10.736 -24.709 1.00 2.21 H new ATOM 0 HD11 ILE A 16 11.145 -14.348 -25.316 1.00 42.22 H new ATOM 0 HD12 ILE A 16 10.439 -14.697 -23.720 1.00 42.22 H new ATOM 0 HD13 ILE A 16 9.382 -14.518 -25.141 1.00 42.22 H new ATOM 270 N GLU A 17 7.585 -11.048 -20.870 1.00 0.23 N ATOM 271 CA GLU A 17 6.432 -10.344 -20.322 1.00 14.23 C ATOM 272 C GLU A 17 6.871 -9.258 -19.343 1.00 62.52 C ATOM 273 O GLU A 17 6.261 -8.192 -19.267 1.00 12.10 O ATOM 274 CB GLU A 17 5.492 -11.327 -19.621 1.00 74.11 C ATOM 275 CG GLU A 17 4.368 -11.833 -20.510 1.00 13.12 C ATOM 276 CD GLU A 17 4.795 -12.993 -21.387 1.00 61.33 C ATOM 277 OE1 GLU A 17 5.911 -12.935 -21.946 1.00 12.54 O ATOM 278 OE2 GLU A 17 4.015 -13.959 -21.516 1.00 73.51 O ATOM 0 H GLU A 17 7.784 -11.944 -20.424 1.00 0.23 H new ATOM 0 HA GLU A 17 5.902 -9.871 -21.149 1.00 14.23 H new ATOM 0 HB2 GLU A 17 6.071 -12.178 -19.262 1.00 74.11 H new ATOM 0 HB3 GLU A 17 5.061 -10.843 -18.745 1.00 74.11 H new ATOM 0 HG2 GLU A 17 3.529 -12.143 -19.887 1.00 13.12 H new ATOM 0 HG3 GLU A 17 4.013 -11.017 -21.140 1.00 13.12 H new ATOM 285 N TYR A 18 7.933 -9.539 -18.596 1.00 43.33 N ATOM 286 CA TYR A 18 8.453 -8.589 -17.620 1.00 45.32 C ATOM 287 C TYR A 18 8.797 -7.259 -18.284 1.00 40.30 C ATOM 288 O TYR A 18 8.638 -6.195 -17.686 1.00 35.20 O ATOM 289 CB TYR A 18 9.692 -9.162 -16.930 1.00 2.34 C ATOM 290 CG TYR A 18 10.888 -8.238 -16.968 1.00 5.24 C ATOM 291 CD1 TYR A 18 11.953 -8.483 -17.826 1.00 24.32 C ATOM 292 CD2 TYR A 18 10.955 -7.120 -16.145 1.00 34.21 C ATOM 293 CE1 TYR A 18 13.049 -7.642 -17.864 1.00 31.44 C ATOM 294 CE2 TYR A 18 12.045 -6.273 -16.177 1.00 23.10 C ATOM 295 CZ TYR A 18 13.090 -6.538 -17.038 1.00 31.43 C ATOM 296 OH TYR A 18 14.179 -5.698 -17.072 1.00 12.24 O ATOM 0 H TYR A 18 8.450 -10.417 -18.648 1.00 43.33 H new ATOM 0 HA TYR A 18 7.678 -8.413 -16.874 1.00 45.32 H new ATOM 0 HB2 TYR A 18 9.449 -9.385 -15.891 1.00 2.34 H new ATOM 0 HB3 TYR A 18 9.958 -10.106 -17.405 1.00 2.34 H new ATOM 0 HD1 TYR A 18 11.924 -9.346 -18.475 1.00 24.32 H new ATOM 0 HD2 TYR A 18 10.140 -6.910 -15.468 1.00 34.21 H new ATOM 0 HE1 TYR A 18 13.869 -7.848 -18.536 1.00 31.44 H new ATOM 0 HE2 TYR A 18 12.079 -5.408 -15.532 1.00 23.10 H new ATOM 0 HH TYR A 18 14.152 -5.096 -16.299 1.00 12.24 H new ATOM 306 N GLU A 19 9.269 -7.328 -19.525 1.00 20.51 N ATOM 307 CA GLU A 19 9.635 -6.130 -20.271 1.00 24.24 C ATOM 308 C GLU A 19 8.498 -5.113 -20.259 1.00 71.10 C ATOM 309 O GLU A 19 8.729 -3.907 -20.164 1.00 21.35 O ATOM 310 CB GLU A 19 9.997 -6.491 -21.713 1.00 1.10 C ATOM 311 CG GLU A 19 11.248 -5.793 -22.219 1.00 62.05 C ATOM 312 CD GLU A 19 11.957 -6.581 -23.304 1.00 2.12 C ATOM 313 OE1 GLU A 19 12.079 -6.059 -24.432 1.00 22.01 O ATOM 314 OE2 GLU A 19 12.390 -7.719 -23.025 1.00 15.40 O ATOM 0 H GLU A 19 9.407 -8.201 -20.035 1.00 20.51 H new ATOM 0 HA GLU A 19 10.504 -5.683 -19.787 1.00 24.24 H new ATOM 0 HB2 GLU A 19 10.139 -7.569 -21.784 1.00 1.10 H new ATOM 0 HB3 GLU A 19 9.160 -6.236 -22.364 1.00 1.10 H new ATOM 0 HG2 GLU A 19 10.980 -4.810 -22.606 1.00 62.05 H new ATOM 0 HG3 GLU A 19 11.932 -5.632 -21.386 1.00 62.05 H new ATOM 321 N HIS A 20 7.268 -5.608 -20.358 1.00 22.23 N ATOM 322 CA HIS A 20 6.094 -4.743 -20.359 1.00 34.34 C ATOM 323 C HIS A 20 5.598 -4.499 -18.937 1.00 11.24 C ATOM 324 O HIS A 20 4.988 -3.468 -18.650 1.00 32.41 O ATOM 325 CB HIS A 20 4.978 -5.364 -21.200 1.00 42.45 C ATOM 326 CG HIS A 20 5.369 -5.608 -22.626 1.00 33.24 C ATOM 327 ND1 HIS A 20 5.186 -4.678 -23.626 1.00 55.55 N ATOM 328 CD2 HIS A 20 5.937 -6.686 -23.215 1.00 44.33 C ATOM 329 CE1 HIS A 20 5.623 -5.173 -24.770 1.00 50.44 C ATOM 330 NE2 HIS A 20 6.085 -6.390 -24.548 1.00 52.01 N ATOM 0 H HIS A 20 7.059 -6.603 -20.439 1.00 22.23 H new ATOM 0 HA HIS A 20 6.379 -3.786 -20.796 1.00 34.34 H new ATOM 0 HB2 HIS A 20 4.676 -6.309 -20.748 1.00 42.45 H new ATOM 0 HB3 HIS A 20 4.108 -4.707 -21.177 1.00 42.45 H new ATOM 0 HD2 HIS A 20 6.221 -7.607 -22.728 1.00 44.33 H new ATOM 0 HE1 HIS A 20 5.605 -4.668 -25.725 1.00 50.44 H new ATOM 0 HE2 HIS A 20 6.486 -7.009 -25.252 1.00 52.01 H new ATOM 338 N TYR A 21 5.863 -5.452 -18.051 1.00 21.42 N ATOM 339 CA TYR A 21 5.441 -5.342 -16.659 1.00 41.15 C ATOM 340 C TYR A 21 5.814 -3.979 -16.084 1.00 20.34 C ATOM 341 O TYR A 21 5.005 -3.330 -15.420 1.00 44.02 O ATOM 342 CB TYR A 21 6.077 -6.453 -15.822 1.00 75.11 C ATOM 343 CG TYR A 21 6.290 -6.074 -14.374 1.00 54.31 C ATOM 344 CD1 TYR A 21 5.266 -6.203 -13.444 1.00 33.42 C ATOM 345 CD2 TYR A 21 7.514 -5.585 -13.936 1.00 41.44 C ATOM 346 CE1 TYR A 21 5.455 -5.857 -12.120 1.00 24.32 C ATOM 347 CE2 TYR A 21 7.713 -5.237 -12.614 1.00 63.53 C ATOM 348 CZ TYR A 21 6.681 -5.375 -11.710 1.00 21.41 C ATOM 349 OH TYR A 21 6.875 -5.029 -10.392 1.00 61.43 O ATOM 0 H TYR A 21 6.368 -6.310 -18.272 1.00 21.42 H new ATOM 0 HA TYR A 21 4.357 -5.447 -16.625 1.00 41.15 H new ATOM 0 HB2 TYR A 21 5.443 -7.339 -15.868 1.00 75.11 H new ATOM 0 HB3 TYR A 21 7.036 -6.724 -16.263 1.00 75.11 H new ATOM 0 HD1 TYR A 21 4.305 -6.580 -13.762 1.00 33.42 H new ATOM 0 HD2 TYR A 21 8.324 -5.475 -14.641 1.00 41.44 H new ATOM 0 HE1 TYR A 21 4.648 -5.963 -11.410 1.00 24.32 H new ATOM 0 HE2 TYR A 21 8.672 -4.859 -12.290 1.00 63.53 H new ATOM 0 HH TYR A 21 7.692 -4.493 -10.311 1.00 61.43 H new ATOM 359 N VAL A 22 7.046 -3.551 -16.343 1.00 34.50 N ATOM 360 CA VAL A 22 7.527 -2.266 -15.853 1.00 3.41 C ATOM 361 C VAL A 22 7.066 -1.126 -16.754 1.00 73.03 C ATOM 362 O VAL A 22 7.002 0.029 -16.332 1.00 23.45 O ATOM 363 CB VAL A 22 9.065 -2.241 -15.759 1.00 55.21 C ATOM 364 CG1 VAL A 22 9.560 -0.831 -15.475 1.00 53.24 C ATOM 365 CG2 VAL A 22 9.548 -3.210 -14.691 1.00 3.32 C ATOM 0 H VAL A 22 7.729 -4.076 -16.890 1.00 34.50 H new ATOM 0 HA VAL A 22 7.107 -2.130 -14.857 1.00 3.41 H new ATOM 0 HB VAL A 22 9.476 -2.558 -16.718 1.00 55.21 H new ATOM 0 HG11 VAL A 22 10.648 -0.833 -15.412 1.00 53.24 H new ATOM 0 HG12 VAL A 22 9.244 -0.166 -16.279 1.00 53.24 H new ATOM 0 HG13 VAL A 22 9.143 -0.482 -14.530 1.00 53.24 H new ATOM 0 HG21 VAL A 22 10.636 -3.180 -14.638 1.00 3.32 H new ATOM 0 HG22 VAL A 22 9.129 -2.926 -13.726 1.00 3.32 H new ATOM 0 HG23 VAL A 22 9.225 -4.220 -14.943 1.00 3.32 H new ATOM 375 N LYS A 23 6.743 -1.458 -18.000 1.00 2.21 N ATOM 376 CA LYS A 23 6.285 -0.464 -18.963 1.00 10.51 C ATOM 377 C LYS A 23 4.948 0.133 -18.535 1.00 20.04 C ATOM 378 O LYS A 23 4.698 1.323 -18.727 1.00 53.31 O ATOM 379 CB LYS A 23 6.154 -1.092 -20.352 1.00 54.42 C ATOM 380 CG LYS A 23 7.488 -1.362 -21.026 1.00 53.21 C ATOM 381 CD LYS A 23 8.034 -0.115 -21.701 1.00 2.10 C ATOM 382 CE LYS A 23 8.754 -0.453 -22.998 1.00 1.15 C ATOM 383 NZ LYS A 23 10.218 -0.629 -22.789 1.00 70.54 N ATOM 0 H LYS A 23 6.790 -2.409 -18.366 1.00 2.21 H new ATOM 0 HA LYS A 23 7.024 0.336 -19.001 1.00 10.51 H new ATOM 0 HB2 LYS A 23 5.603 -2.029 -20.267 1.00 54.42 H new ATOM 0 HB3 LYS A 23 5.563 -0.431 -20.986 1.00 54.42 H new ATOM 0 HG2 LYS A 23 8.204 -1.720 -20.287 1.00 53.21 H new ATOM 0 HG3 LYS A 23 7.370 -2.155 -21.765 1.00 53.21 H new ATOM 0 HD2 LYS A 23 7.217 0.576 -21.907 1.00 2.10 H new ATOM 0 HD3 LYS A 23 8.720 0.395 -21.025 1.00 2.10 H new ATOM 0 HE2 LYS A 23 8.335 -1.367 -23.419 1.00 1.15 H new ATOM 0 HE3 LYS A 23 8.584 0.341 -23.726 1.00 1.15 H new ATOM 0 HZ1 LYS A 23 10.673 -0.858 -23.696 1.00 70.54 H new ATOM 0 HZ2 LYS A 23 10.623 0.251 -22.411 1.00 70.54 H new ATOM 0 HZ3 LYS A 23 10.382 -1.403 -22.114 1.00 70.54 H new ATOM 397 N HIS A 24 4.093 -0.701 -17.952 1.00 14.04 N ATOM 398 CA HIS A 24 2.782 -0.255 -17.494 1.00 15.21 C ATOM 399 C HIS A 24 2.897 0.517 -16.183 1.00 45.20 C ATOM 400 O HIS A 24 2.135 1.451 -15.931 1.00 42.51 O ATOM 401 CB HIS A 24 1.847 -1.451 -17.314 1.00 35.02 C ATOM 402 CG HIS A 24 0.854 -1.274 -16.206 1.00 61.11 C ATOM 403 ND1 HIS A 24 -0.053 -0.236 -16.167 1.00 24.03 N ATOM 404 CD2 HIS A 24 0.628 -2.012 -15.094 1.00 10.31 C ATOM 405 CE1 HIS A 24 -0.792 -0.342 -15.077 1.00 54.33 C ATOM 406 NE2 HIS A 24 -0.400 -1.411 -14.409 1.00 62.31 N ATOM 0 H HIS A 24 4.284 -1.689 -17.786 1.00 14.04 H new ATOM 0 HA HIS A 24 2.368 0.410 -18.252 1.00 15.21 H new ATOM 0 HB2 HIS A 24 1.311 -1.626 -18.247 1.00 35.02 H new ATOM 0 HB3 HIS A 24 2.444 -2.342 -17.117 1.00 35.02 H new ATOM 0 HD2 HIS A 24 1.157 -2.906 -14.800 1.00 10.31 H new ATOM 0 HE1 HIS A 24 -1.583 0.332 -14.782 1.00 54.33 H new ATOM 0 HE2 HIS A 24 -0.796 -1.738 -13.528 1.00 62.31 H new ATOM 414 N LEU A 25 3.854 0.121 -15.351 1.00 65.24 N ATOM 415 CA LEU A 25 4.070 0.775 -14.065 1.00 51.04 C ATOM 416 C LEU A 25 4.266 2.277 -14.245 1.00 10.04 C ATOM 417 O LEU A 25 3.675 3.081 -13.524 1.00 13.32 O ATOM 418 CB LEU A 25 5.286 0.171 -13.361 1.00 60.10 C ATOM 419 CG LEU A 25 5.013 -1.045 -12.476 1.00 21.55 C ATOM 420 CD1 LEU A 25 3.772 -1.784 -12.951 1.00 71.32 C ATOM 421 CD2 LEU A 25 6.217 -1.976 -12.462 1.00 3.25 C ATOM 0 H LEU A 25 4.493 -0.650 -15.544 1.00 65.24 H new ATOM 0 HA LEU A 25 3.185 0.614 -13.450 1.00 51.04 H new ATOM 0 HB2 LEU A 25 6.016 -0.113 -14.119 1.00 60.10 H new ATOM 0 HB3 LEU A 25 5.748 0.945 -12.748 1.00 60.10 H new ATOM 0 HG LEU A 25 4.836 -0.696 -11.459 1.00 21.55 H new ATOM 0 HD11 LEU A 25 3.594 -2.646 -12.309 1.00 71.32 H new ATOM 0 HD12 LEU A 25 2.912 -1.116 -12.908 1.00 71.32 H new ATOM 0 HD13 LEU A 25 3.919 -2.120 -13.977 1.00 71.32 H new ATOM 0 HD21 LEU A 25 6.005 -2.836 -11.827 1.00 3.25 H new ATOM 0 HD22 LEU A 25 6.425 -2.317 -13.476 1.00 3.25 H new ATOM 0 HD23 LEU A 25 7.085 -1.443 -12.073 1.00 3.25 H new ATOM 433 N PHE A 26 5.098 2.649 -15.212 1.00 22.43 N ATOM 434 CA PHE A 26 5.371 4.054 -15.487 1.00 4.40 C ATOM 435 C PHE A 26 4.075 4.855 -15.564 1.00 11.53 C ATOM 436 O PHE A 26 4.043 6.039 -15.226 1.00 31.23 O ATOM 437 CB PHE A 26 6.151 4.198 -16.796 1.00 32.42 C ATOM 438 CG PHE A 26 7.474 3.487 -16.786 1.00 71.45 C ATOM 439 CD1 PHE A 26 7.746 2.490 -17.710 1.00 5.40 C ATOM 440 CD2 PHE A 26 8.445 3.814 -15.854 1.00 13.23 C ATOM 441 CE1 PHE A 26 8.963 1.834 -17.704 1.00 41.34 C ATOM 442 CE2 PHE A 26 9.663 3.162 -15.844 1.00 22.04 C ATOM 443 CZ PHE A 26 9.922 2.170 -16.769 1.00 43.02 C ATOM 0 H PHE A 26 5.595 1.996 -15.818 1.00 22.43 H new ATOM 0 HA PHE A 26 5.973 4.448 -14.668 1.00 4.40 H new ATOM 0 HB2 PHE A 26 5.545 3.810 -17.615 1.00 32.42 H new ATOM 0 HB3 PHE A 26 6.318 5.256 -16.996 1.00 32.42 H new ATOM 0 HD1 PHE A 26 6.999 2.223 -18.443 1.00 5.40 H new ATOM 0 HD2 PHE A 26 8.248 4.588 -15.127 1.00 13.23 H new ATOM 0 HE1 PHE A 26 9.163 1.060 -18.430 1.00 41.34 H new ATOM 0 HE2 PHE A 26 10.412 3.428 -15.113 1.00 22.04 H new ATOM 0 HZ PHE A 26 10.873 1.658 -16.761 1.00 43.02 H new ATOM 453 N ASP A 27 3.008 4.202 -16.011 1.00 65.20 N ATOM 454 CA ASP A 27 1.709 4.852 -16.132 1.00 74.33 C ATOM 455 C ASP A 27 1.366 5.622 -14.861 1.00 54.32 C ATOM 456 O ASP A 27 1.005 6.798 -14.915 1.00 52.41 O ATOM 457 CB ASP A 27 0.622 3.816 -16.424 1.00 71.25 C ATOM 458 CG ASP A 27 -0.735 4.450 -16.660 1.00 4.44 C ATOM 459 OD1 ASP A 27 -1.569 4.430 -15.730 1.00 61.12 O ATOM 460 OD2 ASP A 27 -0.962 4.968 -17.773 1.00 1.53 O ATOM 0 H ASP A 27 3.017 3.223 -16.296 1.00 65.20 H new ATOM 0 HA ASP A 27 1.760 5.558 -16.961 1.00 74.33 H new ATOM 0 HB2 ASP A 27 0.905 3.234 -17.301 1.00 71.25 H new ATOM 0 HB3 ASP A 27 0.554 3.120 -15.588 1.00 71.25 H new ATOM 465 N ILE A 28 1.480 4.952 -13.720 1.00 33.41 N ATOM 466 CA ILE A 28 1.182 5.574 -12.436 1.00 33.42 C ATOM 467 C ILE A 28 2.461 5.966 -11.705 1.00 22.22 C ATOM 468 O ILE A 28 2.475 6.913 -10.920 1.00 51.55 O ATOM 469 CB ILE A 28 0.356 4.637 -11.535 1.00 34.23 C ATOM 470 CG1 ILE A 28 1.242 3.526 -10.968 1.00 60.34 C ATOM 471 CG2 ILE A 28 -0.811 4.047 -12.313 1.00 20.53 C ATOM 472 CD1 ILE A 28 0.480 2.494 -10.166 1.00 53.34 C ATOM 0 H ILE A 28 1.777 3.978 -13.658 1.00 33.41 H new ATOM 0 HA ILE A 28 0.598 6.470 -12.647 1.00 33.42 H new ATOM 0 HB ILE A 28 -0.044 5.217 -10.703 1.00 34.23 H new ATOM 0 HG12 ILE A 28 1.757 3.028 -11.790 1.00 60.34 H new ATOM 0 HG13 ILE A 28 2.009 3.972 -10.335 1.00 60.34 H new ATOM 0 HG21 ILE A 28 -1.385 3.387 -11.663 1.00 20.53 H new ATOM 0 HG22 ILE A 28 -1.453 4.852 -12.672 1.00 20.53 H new ATOM 0 HG23 ILE A 28 -0.432 3.479 -13.163 1.00 20.53 H new ATOM 0 HD11 ILE A 28 1.172 1.738 -9.795 1.00 53.34 H new ATOM 0 HD12 ILE A 28 -0.013 2.979 -9.323 1.00 53.34 H new ATOM 0 HD13 ILE A 28 -0.269 2.021 -10.801 1.00 53.34 H new ATOM 484 N GLY A 29 3.537 5.230 -11.969 1.00 51.24 N ATOM 485 CA GLY A 29 4.808 5.518 -11.330 1.00 74.41 C ATOM 486 C GLY A 29 5.114 4.563 -10.193 1.00 74.11 C ATOM 487 O GLY A 29 5.850 4.905 -9.269 1.00 10.23 O ATOM 0 H GLY A 29 3.551 4.440 -12.614 1.00 51.24 H new ATOM 0 HA2 GLY A 29 5.605 5.463 -12.072 1.00 74.41 H new ATOM 0 HA3 GLY A 29 4.797 6.539 -10.950 1.00 74.41 H new ATOM 491 N GLU A 30 4.545 3.363 -10.261 1.00 25.12 N ATOM 492 CA GLU A 30 4.760 2.357 -9.227 1.00 3.42 C ATOM 493 C GLU A 30 6.247 2.058 -9.060 1.00 3.03 C ATOM 494 O GLU A 30 6.831 2.329 -8.010 1.00 64.00 O ATOM 495 CB GLU A 30 4.005 1.071 -9.570 1.00 45.41 C ATOM 496 CG GLU A 30 3.056 0.613 -8.476 1.00 60.51 C ATOM 497 CD GLU A 30 3.775 -0.064 -7.326 1.00 23.35 C ATOM 498 OE1 GLU A 30 3.091 -0.658 -6.466 1.00 72.21 O ATOM 499 OE2 GLU A 30 5.022 0.000 -7.284 1.00 54.11 O ATOM 0 H GLU A 30 3.933 3.064 -11.020 1.00 25.12 H new ATOM 0 HA GLU A 30 4.379 2.753 -8.286 1.00 3.42 H new ATOM 0 HB2 GLU A 30 3.439 1.226 -10.489 1.00 45.41 H new ATOM 0 HB3 GLU A 30 4.726 0.278 -9.769 1.00 45.41 H new ATOM 0 HG2 GLU A 30 2.502 1.472 -8.098 1.00 60.51 H new ATOM 0 HG3 GLU A 30 2.325 -0.076 -8.899 1.00 60.51 H new ATOM 506 N ILE A 31 6.853 1.497 -10.101 1.00 54.42 N ATOM 507 CA ILE A 31 8.271 1.162 -10.070 1.00 73.43 C ATOM 508 C ILE A 31 9.069 2.060 -11.009 1.00 11.11 C ATOM 509 O ILE A 31 8.595 2.432 -12.083 1.00 65.23 O ATOM 510 CB ILE A 31 8.510 -0.309 -10.459 1.00 74.32 C ATOM 511 CG1 ILE A 31 7.751 -1.240 -9.510 1.00 65.05 C ATOM 512 CG2 ILE A 31 9.998 -0.626 -10.444 1.00 75.11 C ATOM 513 CD1 ILE A 31 8.140 -1.070 -8.058 1.00 40.35 C ATOM 0 H ILE A 31 6.384 1.265 -10.976 1.00 54.42 H new ATOM 0 HA ILE A 31 8.610 1.319 -9.046 1.00 73.43 H new ATOM 0 HB ILE A 31 8.135 -0.468 -11.470 1.00 74.32 H new ATOM 0 HG12 ILE A 31 6.681 -1.059 -9.615 1.00 65.05 H new ATOM 0 HG13 ILE A 31 7.930 -2.273 -9.807 1.00 65.05 H new ATOM 0 HG21 ILE A 31 10.151 -1.669 -10.721 1.00 75.11 H new ATOM 0 HG22 ILE A 31 10.514 0.018 -11.156 1.00 75.11 H new ATOM 0 HG23 ILE A 31 10.397 -0.454 -9.444 1.00 75.11 H new ATOM 0 HD11 ILE A 31 7.563 -1.761 -7.443 1.00 40.35 H new ATOM 0 HD12 ILE A 31 9.203 -1.280 -7.939 1.00 40.35 H new ATOM 0 HD13 ILE A 31 7.935 -0.047 -7.744 1.00 40.35 H new ATOM 525 N THR A 32 10.285 2.405 -10.597 1.00 51.31 N ATOM 526 CA THR A 32 11.150 3.259 -11.401 1.00 2.43 C ATOM 527 C THR A 32 12.028 2.432 -12.333 1.00 32.34 C ATOM 528 O THR A 32 12.242 1.241 -12.106 1.00 22.22 O ATOM 529 CB THR A 32 12.051 4.140 -10.514 1.00 15.21 C ATOM 530 OG1 THR A 32 12.983 3.323 -9.798 1.00 30.22 O ATOM 531 CG2 THR A 32 11.217 4.948 -9.531 1.00 3.43 C ATOM 0 H THR A 32 10.693 2.106 -9.711 1.00 51.31 H new ATOM 0 HA THR A 32 10.498 3.900 -11.994 1.00 2.43 H new ATOM 0 HB THR A 32 12.595 4.830 -11.159 1.00 15.21 H new ATOM 0 HG1 THR A 32 13.553 3.891 -9.238 1.00 30.22 H new ATOM 0 HG21 THR A 32 11.874 5.562 -8.915 1.00 3.43 H new ATOM 0 HG22 THR A 32 10.529 5.591 -10.080 1.00 3.43 H new ATOM 0 HG23 THR A 32 10.650 4.271 -8.892 1.00 3.43 H new ATOM 539 N LYS A 33 12.534 3.070 -13.382 1.00 63.33 N ATOM 540 CA LYS A 33 13.391 2.393 -14.349 1.00 2.51 C ATOM 541 C LYS A 33 14.538 1.673 -13.648 1.00 65.43 C ATOM 542 O LYS A 33 15.021 0.646 -14.125 1.00 33.22 O ATOM 543 CB LYS A 33 13.948 3.399 -15.359 1.00 50.12 C ATOM 544 CG LYS A 33 12.874 4.196 -16.079 1.00 11.42 C ATOM 545 CD LYS A 33 13.438 5.469 -16.688 1.00 62.34 C ATOM 546 CE LYS A 33 13.910 6.439 -15.616 1.00 62.22 C ATOM 547 NZ LYS A 33 13.717 7.857 -16.027 1.00 73.03 N ATOM 0 H LYS A 33 12.366 4.055 -13.585 1.00 63.33 H new ATOM 0 HA LYS A 33 12.789 1.653 -14.876 1.00 2.51 H new ATOM 0 HB2 LYS A 33 14.615 4.089 -14.842 1.00 50.12 H new ATOM 0 HB3 LYS A 33 14.549 2.866 -16.096 1.00 50.12 H new ATOM 0 HG2 LYS A 33 12.429 3.583 -16.863 1.00 11.42 H new ATOM 0 HG3 LYS A 33 12.077 4.448 -15.380 1.00 11.42 H new ATOM 0 HD2 LYS A 33 14.270 5.221 -17.347 1.00 62.34 H new ATOM 0 HD3 LYS A 33 12.676 5.948 -17.303 1.00 62.34 H new ATOM 0 HE2 LYS A 33 13.365 6.252 -14.691 1.00 62.22 H new ATOM 0 HE3 LYS A 33 14.965 6.262 -15.405 1.00 62.22 H new ATOM 0 HZ1 LYS A 33 14.051 8.487 -15.269 1.00 73.03 H new ATOM 0 HZ2 LYS A 33 14.258 8.043 -16.896 1.00 73.03 H new ATOM 0 HZ3 LYS A 33 12.707 8.033 -16.203 1.00 73.03 H new ATOM 561 N GLU A 34 14.969 2.217 -12.515 1.00 1.05 N ATOM 562 CA GLU A 34 16.059 1.624 -11.749 1.00 44.00 C ATOM 563 C GLU A 34 15.853 0.121 -11.583 1.00 0.22 C ATOM 564 O GLU A 34 16.757 -0.674 -11.842 1.00 45.33 O ATOM 565 CB GLU A 34 16.169 2.290 -10.376 1.00 20.23 C ATOM 566 CG GLU A 34 17.600 2.461 -9.895 1.00 1.31 C ATOM 567 CD GLU A 34 17.686 3.184 -8.565 1.00 0.51 C ATOM 568 OE1 GLU A 34 17.309 2.582 -7.538 1.00 1.44 O ATOM 569 OE2 GLU A 34 18.129 4.352 -8.551 1.00 65.40 O ATOM 0 H GLU A 34 14.580 3.067 -12.107 1.00 1.05 H new ATOM 0 HA GLU A 34 16.986 1.787 -12.299 1.00 44.00 H new ATOM 0 HB2 GLU A 34 15.689 3.268 -10.416 1.00 20.23 H new ATOM 0 HB3 GLU A 34 15.619 1.695 -9.648 1.00 20.23 H new ATOM 0 HG2 GLU A 34 18.068 1.481 -9.802 1.00 1.31 H new ATOM 0 HG3 GLU A 34 18.167 3.015 -10.643 1.00 1.31 H new ATOM 576 N LEU A 35 14.657 -0.261 -11.148 1.00 64.12 N ATOM 577 CA LEU A 35 14.331 -1.668 -10.946 1.00 73.52 C ATOM 578 C LEU A 35 14.355 -2.428 -12.269 1.00 31.24 C ATOM 579 O LEU A 35 14.942 -3.506 -12.366 1.00 41.04 O ATOM 580 CB LEU A 35 12.955 -1.804 -10.292 1.00 33.20 C ATOM 581 CG LEU A 35 12.918 -2.543 -8.954 1.00 33.22 C ATOM 582 CD1 LEU A 35 13.779 -1.827 -7.925 1.00 31.42 C ATOM 583 CD2 LEU A 35 11.486 -2.673 -8.456 1.00 33.22 C ATOM 0 H LEU A 35 13.898 0.384 -10.929 1.00 64.12 H new ATOM 0 HA LEU A 35 15.084 -2.099 -10.287 1.00 73.52 H new ATOM 0 HB2 LEU A 35 12.545 -0.805 -10.144 1.00 33.20 H new ATOM 0 HB3 LEU A 35 12.294 -2.320 -10.988 1.00 33.20 H new ATOM 0 HG LEU A 35 13.322 -3.544 -9.102 1.00 33.22 H new ATOM 0 HD11 LEU A 35 13.740 -2.367 -6.979 1.00 31.42 H new ATOM 0 HD12 LEU A 35 14.809 -1.786 -8.278 1.00 31.42 H new ATOM 0 HD13 LEU A 35 13.405 -0.814 -7.779 1.00 31.42 H new ATOM 0 HD21 LEU A 35 11.479 -3.202 -7.503 1.00 33.22 H new ATOM 0 HD22 LEU A 35 11.055 -1.680 -8.324 1.00 33.22 H new ATOM 0 HD23 LEU A 35 10.897 -3.230 -9.184 1.00 33.22 H new ATOM 595 N TYR A 36 13.715 -1.859 -13.284 1.00 1.42 N ATOM 596 CA TYR A 36 13.663 -2.482 -14.601 1.00 32.22 C ATOM 597 C TYR A 36 15.067 -2.784 -15.117 1.00 35.13 C ATOM 598 O TYR A 36 15.324 -3.862 -15.654 1.00 53.20 O ATOM 599 CB TYR A 36 12.928 -1.575 -15.589 1.00 45.41 C ATOM 600 CG TYR A 36 13.498 -1.618 -16.989 1.00 41.31 C ATOM 601 CD1 TYR A 36 14.129 -0.508 -17.538 1.00 13.31 C ATOM 602 CD2 TYR A 36 13.405 -2.768 -17.763 1.00 40.53 C ATOM 603 CE1 TYR A 36 14.650 -0.542 -18.817 1.00 20.02 C ATOM 604 CE2 TYR A 36 13.925 -2.811 -19.042 1.00 72.44 C ATOM 605 CZ TYR A 36 14.546 -1.696 -19.565 1.00 21.22 C ATOM 606 OH TYR A 36 15.064 -1.735 -20.839 1.00 72.41 O ATOM 0 H TYR A 36 13.225 -0.967 -13.220 1.00 1.42 H new ATOM 0 HA TYR A 36 13.120 -3.422 -14.509 1.00 32.22 H new ATOM 0 HB2 TYR A 36 11.878 -1.865 -15.624 1.00 45.41 H new ATOM 0 HB3 TYR A 36 12.963 -0.549 -15.223 1.00 45.41 H new ATOM 0 HD1 TYR A 36 14.213 0.397 -16.955 1.00 13.31 H new ATOM 0 HD2 TYR A 36 12.918 -3.643 -17.358 1.00 40.53 H new ATOM 0 HE1 TYR A 36 15.136 0.330 -19.229 1.00 20.02 H new ATOM 0 HE2 TYR A 36 13.846 -3.714 -19.630 1.00 72.44 H new ATOM 0 HH TYR A 36 14.908 -2.621 -21.228 1.00 72.41 H new ATOM 616 N ILE A 37 15.970 -1.825 -14.949 1.00 5.05 N ATOM 617 CA ILE A 37 17.348 -1.988 -15.395 1.00 4.20 C ATOM 618 C ILE A 37 18.110 -2.949 -14.489 1.00 31.23 C ATOM 619 O ILE A 37 18.745 -3.891 -14.962 1.00 33.35 O ATOM 620 CB ILE A 37 18.091 -0.639 -15.433 1.00 70.11 C ATOM 621 CG1 ILE A 37 17.578 0.218 -16.592 1.00 72.22 C ATOM 622 CG2 ILE A 37 19.591 -0.863 -15.557 1.00 33.53 C ATOM 623 CD1 ILE A 37 16.912 1.501 -16.146 1.00 75.44 C ATOM 0 H ILE A 37 15.773 -0.927 -14.507 1.00 5.05 H new ATOM 0 HA ILE A 37 17.306 -2.399 -16.403 1.00 4.20 H new ATOM 0 HB ILE A 37 17.898 -0.109 -14.500 1.00 70.11 H new ATOM 0 HG12 ILE A 37 18.412 0.461 -17.251 1.00 72.22 H new ATOM 0 HG13 ILE A 37 16.868 -0.366 -17.178 1.00 72.22 H new ATOM 0 HG21 ILE A 37 20.102 0.100 -15.583 1.00 33.53 H new ATOM 0 HG22 ILE A 37 19.945 -1.439 -14.702 1.00 33.53 H new ATOM 0 HG23 ILE A 37 19.802 -1.410 -16.476 1.00 33.53 H new ATOM 0 HD11 ILE A 37 16.573 2.058 -17.020 1.00 75.44 H new ATOM 0 HD12 ILE A 37 16.057 1.266 -15.512 1.00 75.44 H new ATOM 0 HD13 ILE A 37 17.625 2.105 -15.585 1.00 75.44 H new ATOM 635 N GLU A 38 18.040 -2.705 -13.184 1.00 12.21 N ATOM 636 CA GLU A 38 18.722 -3.550 -12.211 1.00 63.23 C ATOM 637 C GLU A 38 18.328 -5.013 -12.391 1.00 21.41 C ATOM 638 O GLU A 38 19.179 -5.874 -12.619 1.00 62.04 O ATOM 639 CB GLU A 38 18.396 -3.094 -10.788 1.00 2.32 C ATOM 640 CG GLU A 38 19.281 -3.727 -9.728 1.00 20.54 C ATOM 641 CD GLU A 38 18.642 -4.943 -9.085 1.00 30.11 C ATOM 642 OE1 GLU A 38 18.163 -4.824 -7.938 1.00 1.05 O ATOM 643 OE2 GLU A 38 18.621 -6.013 -9.728 1.00 72.03 O ATOM 0 H GLU A 38 17.518 -1.929 -12.776 1.00 12.21 H new ATOM 0 HA GLU A 38 19.795 -3.457 -12.377 1.00 63.23 H new ATOM 0 HB2 GLU A 38 18.495 -2.010 -10.731 1.00 2.32 H new ATOM 0 HB3 GLU A 38 17.355 -3.331 -10.569 1.00 2.32 H new ATOM 0 HG2 GLU A 38 20.231 -4.016 -10.178 1.00 20.54 H new ATOM 0 HG3 GLU A 38 19.504 -2.989 -8.958 1.00 20.54 H new ATOM 650 N LEU A 39 17.033 -5.288 -12.285 1.00 53.03 N ATOM 651 CA LEU A 39 16.524 -6.647 -12.435 1.00 70.02 C ATOM 652 C LEU A 39 16.970 -7.252 -13.762 1.00 62.14 C ATOM 653 O LEU A 39 17.253 -8.447 -13.847 1.00 62.12 O ATOM 654 CB LEU A 39 14.997 -6.654 -12.346 1.00 51.34 C ATOM 655 CG LEU A 39 14.407 -6.741 -10.938 1.00 52.25 C ATOM 656 CD1 LEU A 39 14.613 -8.131 -10.358 1.00 70.54 C ATOM 657 CD2 LEU A 39 15.027 -5.686 -10.034 1.00 24.21 C ATOM 0 H LEU A 39 16.316 -4.588 -12.096 1.00 53.03 H new ATOM 0 HA LEU A 39 16.932 -7.252 -11.625 1.00 70.02 H new ATOM 0 HB2 LEU A 39 14.621 -5.747 -12.820 1.00 51.34 H new ATOM 0 HB3 LEU A 39 14.623 -7.497 -12.928 1.00 51.34 H new ATOM 0 HG LEU A 39 13.335 -6.552 -11.001 1.00 52.25 H new ATOM 0 HD11 LEU A 39 14.187 -8.174 -9.356 1.00 70.54 H new ATOM 0 HD12 LEU A 39 14.121 -8.867 -10.994 1.00 70.54 H new ATOM 0 HD13 LEU A 39 15.680 -8.350 -10.308 1.00 70.54 H new ATOM 0 HD21 LEU A 39 14.595 -5.763 -9.036 1.00 24.21 H new ATOM 0 HD22 LEU A 39 16.104 -5.843 -9.977 1.00 24.21 H new ATOM 0 HD23 LEU A 39 14.826 -4.695 -10.441 1.00 24.21 H new ATOM 669 N SER A 40 17.033 -6.418 -14.796 1.00 33.53 N ATOM 670 CA SER A 40 17.443 -6.871 -16.120 1.00 23.54 C ATOM 671 C SER A 40 18.797 -7.572 -16.058 1.00 61.33 C ATOM 672 O SER A 40 19.841 -6.924 -15.980 1.00 32.44 O ATOM 673 CB SER A 40 17.512 -5.689 -17.088 1.00 33.01 C ATOM 674 OG SER A 40 16.638 -5.879 -18.187 1.00 62.15 O ATOM 0 H SER A 40 16.805 -5.425 -14.742 1.00 33.53 H new ATOM 0 HA SER A 40 16.700 -7.583 -16.480 1.00 23.54 H new ATOM 0 HB2 SER A 40 17.249 -4.770 -16.564 1.00 33.01 H new ATOM 0 HB3 SER A 40 18.534 -5.569 -17.448 1.00 33.01 H new ATOM 0 HG SER A 40 15.709 -5.847 -17.876 1.00 62.15 H new ATOM 680 N SER A 41 18.771 -8.901 -16.095 1.00 11.31 N ATOM 681 CA SER A 41 19.995 -9.691 -16.040 1.00 30.23 C ATOM 682 C SER A 41 20.325 -10.279 -17.409 1.00 14.53 C ATOM 683 O SER A 41 20.823 -11.400 -17.512 1.00 12.42 O ATOM 684 CB SER A 41 19.856 -10.814 -15.010 1.00 72.54 C ATOM 685 OG SER A 41 21.059 -10.991 -14.282 1.00 53.13 O ATOM 0 H SER A 41 17.916 -9.453 -16.163 1.00 11.31 H new ATOM 0 HA SER A 41 20.810 -9.032 -15.741 1.00 30.23 H new ATOM 0 HB2 SER A 41 19.042 -10.583 -14.323 1.00 72.54 H new ATOM 0 HB3 SER A 41 19.593 -11.744 -15.514 1.00 72.54 H new ATOM 0 HG SER A 41 20.943 -11.713 -13.630 1.00 53.13 H new ATOM 691 N ASP A 42 20.043 -9.513 -18.457 1.00 52.01 N ATOM 692 CA ASP A 42 20.310 -9.955 -19.821 1.00 34.53 C ATOM 693 C ASP A 42 21.591 -9.323 -20.356 1.00 74.53 C ATOM 694 O ASP A 42 22.348 -8.701 -19.610 1.00 74.20 O ATOM 695 CB ASP A 42 19.133 -9.605 -20.733 1.00 1.31 C ATOM 696 CG ASP A 42 18.603 -10.811 -21.483 1.00 53.53 C ATOM 697 OD1 ASP A 42 17.925 -11.650 -20.854 1.00 60.33 O ATOM 698 OD2 ASP A 42 18.864 -10.914 -22.700 1.00 5.02 O ATOM 0 H ASP A 42 19.630 -8.583 -18.388 1.00 52.01 H new ATOM 0 HA ASP A 42 20.439 -11.037 -19.808 1.00 34.53 H new ATOM 0 HB2 ASP A 42 18.331 -9.171 -20.136 1.00 1.31 H new ATOM 0 HB3 ASP A 42 19.445 -8.844 -21.448 1.00 1.31 H new ATOM 703 N LEU A 43 21.828 -9.488 -21.653 1.00 11.11 N ATOM 704 CA LEU A 43 23.018 -8.934 -22.289 1.00 63.31 C ATOM 705 C LEU A 43 22.641 -7.886 -23.331 1.00 64.43 C ATOM 706 O LEU A 43 21.700 -8.073 -24.102 1.00 60.20 O ATOM 707 CB LEU A 43 23.836 -10.049 -22.943 1.00 24.30 C ATOM 708 CG LEU A 43 25.303 -10.142 -22.520 1.00 32.53 C ATOM 709 CD1 LEU A 43 26.016 -8.823 -22.772 1.00 20.21 C ATOM 710 CD2 LEU A 43 25.411 -10.538 -21.054 1.00 52.32 C ATOM 0 H LEU A 43 21.212 -10.001 -22.284 1.00 11.11 H new ATOM 0 HA LEU A 43 23.621 -8.453 -21.519 1.00 63.31 H new ATOM 0 HB2 LEU A 43 23.354 -11.002 -22.724 1.00 24.30 H new ATOM 0 HB3 LEU A 43 23.798 -9.914 -24.024 1.00 24.30 H new ATOM 0 HG LEU A 43 25.786 -10.913 -23.120 1.00 32.53 H new ATOM 0 HD11 LEU A 43 27.058 -8.908 -22.465 1.00 20.21 H new ATOM 0 HD12 LEU A 43 25.969 -8.581 -23.834 1.00 20.21 H new ATOM 0 HD13 LEU A 43 25.532 -8.033 -22.198 1.00 20.21 H new ATOM 0 HD21 LEU A 43 26.462 -10.599 -20.770 1.00 52.32 H new ATOM 0 HD22 LEU A 43 24.912 -9.791 -20.437 1.00 52.32 H new ATOM 0 HD23 LEU A 43 24.937 -11.508 -20.903 1.00 52.32 H new TER 722 LEU A 43