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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.085 K(o=-0.085,f=-1.7!) USER MOD Single : A 3 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0123) USER MOD Single : A 5 HIS : no HD1:sc= -0.1 X(o=-0.1,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.0369 X(o=-0.037,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -146:sc= -0.0694 (180deg=-1.54!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0896 USER MOD Single : A 18 TYR OH : rot -100:sc= 0.179 USER MOD Single : A 20 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-2.8) USER MOD Single : A 21 TYR OH : rot 180:sc= -1.09 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.482 K(o=-0.48,f=-1.6) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0152 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 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 74:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.094 0.338 -3.463 1.00 31.54 N ATOM 2 CA MET A 1 1.350 0.357 -3.663 1.00 62.54 C ATOM 3 C MET A 1 1.991 -0.918 -3.124 1.00 31.24 C ATOM 4 O MET A 1 2.143 -1.083 -1.914 1.00 73.20 O ATOM 5 CB MET A 1 1.966 1.579 -2.980 1.00 55.32 C ATOM 6 CG MET A 1 3.021 2.278 -3.821 1.00 41.44 C ATOM 7 SD MET A 1 2.718 4.048 -3.987 1.00 14.01 S ATOM 8 CE MET A 1 3.543 4.389 -5.539 1.00 41.43 C ATOM 0 H1 MET A 1 -0.508 1.215 -3.838 1.00 31.54 H new ATOM 0 H2 MET A 1 -0.503 -0.478 -3.962 1.00 31.54 H new ATOM 0 H3 MET A 1 -0.303 0.263 -2.447 1.00 31.54 H new ATOM 0 HA MET A 1 1.542 0.414 -4.735 1.00 62.54 H new ATOM 0 HB2 MET A 1 1.174 2.289 -2.741 1.00 55.32 H new ATOM 0 HB3 MET A 1 2.413 1.270 -2.035 1.00 55.32 H new ATOM 0 HG2 MET A 1 4.001 2.122 -3.370 1.00 41.44 H new ATOM 0 HG3 MET A 1 3.050 1.824 -4.812 1.00 41.44 H new ATOM 0 HE1 MET A 1 3.444 5.448 -5.779 1.00 41.43 H new ATOM 0 HE2 MET A 1 4.599 4.134 -5.453 1.00 41.43 H new ATOM 0 HE3 MET A 1 3.089 3.793 -6.331 1.00 41.43 H new ATOM 18 N ASN A 2 2.365 -1.817 -4.029 1.00 15.30 N ATOM 19 CA ASN A 2 2.988 -3.077 -3.643 1.00 21.23 C ATOM 20 C ASN A 2 4.240 -3.342 -4.474 1.00 74.21 C ATOM 21 O ASN A 2 4.302 -4.311 -5.231 1.00 62.21 O ATOM 22 CB ASN A 2 1.998 -4.232 -3.809 1.00 1.24 C ATOM 23 CG ASN A 2 1.123 -4.423 -2.585 1.00 72.20 C ATOM 24 OD1 ASN A 2 0.887 -3.485 -1.824 1.00 1.22 O ATOM 25 ND2 ASN A 2 0.636 -5.643 -2.391 1.00 25.53 N ATOM 0 H ASN A 2 2.247 -1.696 -5.035 1.00 15.30 H new ATOM 0 HA ASN A 2 3.278 -3.004 -2.595 1.00 21.23 H new ATOM 0 HB2 ASN A 2 1.367 -4.044 -4.678 1.00 1.24 H new ATOM 0 HB3 ASN A 2 2.547 -5.152 -4.007 1.00 1.24 H new ATOM 0 HD21 ASN A 2 0.040 -5.832 -1.585 1.00 25.53 H new ATOM 0 HD22 ASN A 2 0.858 -6.391 -3.048 1.00 25.53 H new ATOM 32 N LYS A 3 5.235 -2.475 -4.328 1.00 2.44 N ATOM 33 CA LYS A 3 6.487 -2.614 -5.063 1.00 32.25 C ATOM 34 C LYS A 3 7.277 -3.821 -4.567 1.00 30.11 C ATOM 35 O LYS A 3 7.955 -4.492 -5.345 1.00 12.34 O ATOM 36 CB LYS A 3 7.330 -1.345 -4.920 1.00 23.34 C ATOM 37 CG LYS A 3 7.700 -1.019 -3.483 1.00 34.11 C ATOM 38 CD LYS A 3 7.854 0.478 -3.273 1.00 65.10 C ATOM 39 CE LYS A 3 8.154 0.809 -1.819 1.00 62.21 C ATOM 40 NZ LYS A 3 6.951 0.652 -0.955 1.00 44.12 N ATOM 0 H LYS A 3 5.199 -1.667 -3.706 1.00 2.44 H new ATOM 0 HA LYS A 3 6.247 -2.766 -6.115 1.00 32.25 H new ATOM 0 HB2 LYS A 3 8.243 -1.458 -5.505 1.00 23.34 H new ATOM 0 HB3 LYS A 3 6.781 -0.504 -5.345 1.00 23.34 H new ATOM 0 HG2 LYS A 3 6.932 -1.404 -2.812 1.00 34.11 H new ATOM 0 HG3 LYS A 3 8.632 -1.522 -3.223 1.00 34.11 H new ATOM 0 HD2 LYS A 3 8.657 0.855 -3.906 1.00 65.10 H new ATOM 0 HD3 LYS A 3 6.940 0.986 -3.582 1.00 65.10 H new ATOM 0 HE2 LYS A 3 8.950 0.159 -1.455 1.00 62.21 H new ATOM 0 HE3 LYS A 3 8.521 1.833 -1.748 1.00 62.21 H new ATOM 0 HZ1 LYS A 3 7.178 0.951 0.015 1.00 44.12 H new ATOM 0 HZ2 LYS A 3 6.178 1.240 -1.326 1.00 44.12 H new ATOM 0 HZ3 LYS A 3 6.656 -0.345 -0.949 1.00 44.12 H new ATOM 54 N GLU A 4 7.183 -4.092 -3.269 1.00 2.23 N ATOM 55 CA GLU A 4 7.890 -5.219 -2.671 1.00 54.22 C ATOM 56 C GLU A 4 7.280 -6.543 -3.122 1.00 22.44 C ATOM 57 O GLU A 4 7.996 -7.508 -3.393 1.00 74.24 O ATOM 58 CB GLU A 4 7.853 -5.121 -1.145 1.00 11.14 C ATOM 59 CG GLU A 4 8.853 -4.129 -0.574 1.00 71.32 C ATOM 60 CD GLU A 4 8.307 -3.373 0.621 1.00 1.42 C ATOM 61 OE1 GLU A 4 8.007 -4.021 1.646 1.00 54.52 O ATOM 62 OE2 GLU A 4 8.180 -2.134 0.532 1.00 2.33 O ATOM 0 H GLU A 4 6.625 -3.547 -2.612 1.00 2.23 H new ATOM 0 HA GLU A 4 8.927 -5.184 -3.004 1.00 54.22 H new ATOM 0 HB2 GLU A 4 6.849 -4.833 -0.832 1.00 11.14 H new ATOM 0 HB3 GLU A 4 8.049 -6.106 -0.721 1.00 11.14 H new ATOM 0 HG2 GLU A 4 9.759 -4.660 -0.280 1.00 71.32 H new ATOM 0 HG3 GLU A 4 9.137 -3.418 -1.350 1.00 71.32 H new ATOM 69 N HIS A 5 5.954 -6.582 -3.198 1.00 33.33 N ATOM 70 CA HIS A 5 5.247 -7.788 -3.615 1.00 31.10 C ATOM 71 C HIS A 5 5.311 -7.959 -5.130 1.00 4.13 C ATOM 72 O HIS A 5 5.694 -9.018 -5.629 1.00 12.24 O ATOM 73 CB HIS A 5 3.789 -7.734 -3.158 1.00 11.02 C ATOM 74 CG HIS A 5 3.140 -9.081 -3.064 1.00 3.33 C ATOM 75 ND1 HIS A 5 2.423 -9.495 -1.962 1.00 34.04 N ATOM 76 CD2 HIS A 5 3.103 -10.109 -3.943 1.00 52.35 C ATOM 77 CE1 HIS A 5 1.973 -10.720 -2.167 1.00 21.22 C ATOM 78 NE2 HIS A 5 2.372 -11.115 -3.362 1.00 74.44 N ATOM 0 H HIS A 5 5.347 -5.793 -2.976 1.00 33.33 H new ATOM 0 HA HIS A 5 5.735 -8.644 -3.149 1.00 31.10 H new ATOM 0 HB2 HIS A 5 3.740 -7.248 -2.184 1.00 11.02 H new ATOM 0 HB3 HIS A 5 3.222 -7.114 -3.853 1.00 11.02 H new ATOM 0 HD2 HIS A 5 3.563 -10.133 -4.920 1.00 52.35 H new ATOM 0 HE1 HIS A 5 1.380 -11.300 -1.475 1.00 21.22 H new ATOM 0 HE2 HIS A 5 2.170 -12.021 -3.785 1.00 74.44 H new ATOM 86 N ILE A 6 4.935 -6.911 -5.855 1.00 32.20 N ATOM 87 CA ILE A 6 4.951 -6.946 -7.312 1.00 75.01 C ATOM 88 C ILE A 6 6.308 -7.401 -7.836 1.00 61.44 C ATOM 89 O ILE A 6 6.399 -8.032 -8.891 1.00 22.14 O ATOM 90 CB ILE A 6 4.617 -5.567 -7.912 1.00 23.22 C ATOM 91 CG1 ILE A 6 4.144 -5.717 -9.359 1.00 63.11 C ATOM 92 CG2 ILE A 6 5.829 -4.650 -7.837 1.00 60.31 C ATOM 93 CD1 ILE A 6 3.857 -4.398 -10.041 1.00 15.34 C ATOM 0 H ILE A 6 4.616 -6.028 -5.457 1.00 32.20 H new ATOM 0 HA ILE A 6 4.188 -7.661 -7.619 1.00 75.01 H new ATOM 0 HB ILE A 6 3.810 -5.120 -7.331 1.00 23.22 H new ATOM 0 HG12 ILE A 6 4.904 -6.253 -9.927 1.00 63.11 H new ATOM 0 HG13 ILE A 6 3.242 -6.329 -9.376 1.00 63.11 H new ATOM 0 HG21 ILE A 6 5.578 -3.679 -8.265 1.00 60.31 H new ATOM 0 HG22 ILE A 6 6.125 -4.522 -6.796 1.00 60.31 H new ATOM 0 HG23 ILE A 6 6.654 -5.091 -8.397 1.00 60.31 H new ATOM 0 HD11 ILE A 6 3.526 -4.581 -11.063 1.00 15.34 H new ATOM 0 HD12 ILE A 6 3.075 -3.869 -9.496 1.00 15.34 H new ATOM 0 HD13 ILE A 6 4.763 -3.791 -10.056 1.00 15.34 H new ATOM 105 N LEU A 7 7.361 -7.079 -7.094 1.00 22.45 N ATOM 106 CA LEU A 7 8.716 -7.457 -7.482 1.00 12.10 C ATOM 107 C LEU A 7 8.812 -8.959 -7.732 1.00 1.44 C ATOM 108 O LEU A 7 9.598 -9.410 -8.564 1.00 73.21 O ATOM 109 CB LEU A 7 9.712 -7.044 -6.398 1.00 4.44 C ATOM 110 CG LEU A 7 10.815 -6.077 -6.832 1.00 73.22 C ATOM 111 CD1 LEU A 7 11.584 -6.642 -8.016 1.00 72.32 C ATOM 112 CD2 LEU A 7 10.226 -4.717 -7.176 1.00 40.24 C ATOM 0 H LEU A 7 7.303 -6.557 -6.220 1.00 22.45 H new ATOM 0 HA LEU A 7 8.961 -6.937 -8.408 1.00 12.10 H new ATOM 0 HB2 LEU A 7 9.157 -6.587 -5.579 1.00 4.44 H new ATOM 0 HB3 LEU A 7 10.181 -7.945 -6.002 1.00 4.44 H new ATOM 0 HG LEU A 7 11.509 -5.950 -6.001 1.00 73.22 H new ATOM 0 HD11 LEU A 7 12.365 -5.941 -8.311 1.00 72.32 H new ATOM 0 HD12 LEU A 7 12.038 -7.593 -7.735 1.00 72.32 H new ATOM 0 HD13 LEU A 7 10.902 -6.798 -8.852 1.00 72.32 H new ATOM 0 HD21 LEU A 7 11.025 -4.042 -7.483 1.00 40.24 H new ATOM 0 HD22 LEU A 7 9.510 -4.826 -7.991 1.00 40.24 H new ATOM 0 HD23 LEU A 7 9.721 -4.308 -6.301 1.00 40.24 H new ATOM 124 N ALA A 8 8.006 -9.727 -7.006 1.00 1.31 N ATOM 125 CA ALA A 8 7.997 -11.177 -7.152 1.00 25.03 C ATOM 126 C ALA A 8 7.295 -11.595 -8.439 1.00 32.22 C ATOM 127 O ALA A 8 7.664 -12.590 -9.063 1.00 2.43 O ATOM 128 CB ALA A 8 7.328 -11.824 -5.948 1.00 62.43 C ATOM 0 H ALA A 8 7.351 -9.369 -6.311 1.00 1.31 H new ATOM 0 HA ALA A 8 9.031 -11.519 -7.206 1.00 25.03 H new ATOM 0 HB1 ALA A 8 7.328 -12.907 -6.070 1.00 62.43 H new ATOM 0 HB2 ALA A 8 7.875 -11.561 -5.043 1.00 62.43 H new ATOM 0 HB3 ALA A 8 6.301 -11.468 -5.868 1.00 62.43 H new ATOM 134 N GLN A 9 6.280 -10.830 -8.829 1.00 65.22 N ATOM 135 CA GLN A 9 5.526 -11.124 -10.042 1.00 13.52 C ATOM 136 C GLN A 9 6.454 -11.243 -11.246 1.00 4.53 C ATOM 137 O GLN A 9 6.476 -12.267 -11.928 1.00 55.14 O ATOM 138 CB GLN A 9 4.482 -10.034 -10.294 1.00 35.52 C ATOM 139 CG GLN A 9 3.531 -9.821 -9.127 1.00 21.12 C ATOM 140 CD GLN A 9 2.493 -10.920 -9.011 1.00 24.12 C ATOM 141 OE1 GLN A 9 1.375 -10.789 -9.508 1.00 53.52 O ATOM 142 NE2 GLN A 9 2.860 -12.013 -8.352 1.00 35.23 N ATOM 0 H GLN A 9 5.961 -10.003 -8.323 1.00 65.22 H new ATOM 0 HA GLN A 9 5.019 -12.079 -9.902 1.00 13.52 H new ATOM 0 HB2 GLN A 9 4.993 -9.096 -10.511 1.00 35.52 H new ATOM 0 HB3 GLN A 9 3.904 -10.294 -11.180 1.00 35.52 H new ATOM 0 HG2 GLN A 9 4.104 -9.769 -8.201 1.00 21.12 H new ATOM 0 HG3 GLN A 9 3.027 -8.862 -9.244 1.00 21.12 H new ATOM 0 HE21 GLN A 9 3.798 -12.079 -7.956 1.00 35.23 H new ATOM 0 HE22 GLN A 9 2.204 -12.786 -8.242 1.00 35.23 H new ATOM 151 N LYS A 10 7.221 -10.188 -11.501 1.00 64.14 N ATOM 152 CA LYS A 10 8.154 -10.173 -12.622 1.00 73.44 C ATOM 153 C LYS A 10 9.095 -11.372 -12.563 1.00 72.42 C ATOM 154 O LYS A 10 9.575 -11.846 -13.592 1.00 25.20 O ATOM 155 CB LYS A 10 8.964 -8.875 -12.622 1.00 31.14 C ATOM 156 CG LYS A 10 10.106 -8.872 -11.621 1.00 3.34 C ATOM 157 CD LYS A 10 11.412 -9.309 -12.263 1.00 40.32 C ATOM 158 CE LYS A 10 12.344 -9.954 -11.249 1.00 0.42 C ATOM 159 NZ LYS A 10 13.097 -11.096 -11.836 1.00 25.12 N ATOM 0 H LYS A 10 7.215 -9.332 -10.946 1.00 64.14 H new ATOM 0 HA LYS A 10 7.575 -10.232 -13.544 1.00 73.44 H new ATOM 0 HB2 LYS A 10 9.367 -8.708 -13.621 1.00 31.14 H new ATOM 0 HB3 LYS A 10 8.298 -8.041 -12.403 1.00 31.14 H new ATOM 0 HG2 LYS A 10 10.222 -7.872 -11.203 1.00 3.34 H new ATOM 0 HG3 LYS A 10 9.866 -9.538 -10.792 1.00 3.34 H new ATOM 0 HD2 LYS A 10 11.205 -10.014 -13.068 1.00 40.32 H new ATOM 0 HD3 LYS A 10 11.904 -8.447 -12.713 1.00 40.32 H new ATOM 0 HE2 LYS A 10 13.047 -9.209 -10.876 1.00 0.42 H new ATOM 0 HE3 LYS A 10 11.765 -10.302 -10.394 1.00 0.42 H new ATOM 0 HZ1 LYS A 10 13.243 -11.826 -11.109 1.00 25.12 H new ATOM 0 HZ2 LYS A 10 12.555 -11.499 -12.627 1.00 25.12 H new ATOM 0 HZ3 LYS A 10 14.019 -10.762 -12.182 1.00 25.12 H new ATOM 173 N GLU A 11 9.352 -11.858 -11.353 1.00 33.23 N ATOM 174 CA GLU A 11 10.235 -13.002 -11.161 1.00 60.52 C ATOM 175 C GLU A 11 9.544 -14.298 -11.577 1.00 24.33 C ATOM 176 O GLU A 11 10.195 -15.252 -12.005 1.00 53.10 O ATOM 177 CB GLU A 11 10.678 -13.094 -9.700 1.00 2.14 C ATOM 178 CG GLU A 11 12.060 -13.701 -9.519 1.00 54.33 C ATOM 179 CD GLU A 11 12.065 -14.858 -8.540 1.00 30.31 C ATOM 180 OE1 GLU A 11 11.438 -14.730 -7.467 1.00 41.03 O ATOM 181 OE2 GLU A 11 12.696 -15.892 -8.845 1.00 53.34 O ATOM 0 H GLU A 11 8.961 -11.477 -10.491 1.00 33.23 H new ATOM 0 HA GLU A 11 11.113 -12.860 -11.791 1.00 60.52 H new ATOM 0 HB2 GLU A 11 10.669 -12.095 -9.263 1.00 2.14 H new ATOM 0 HB3 GLU A 11 9.953 -13.691 -9.146 1.00 2.14 H new ATOM 0 HG2 GLU A 11 12.431 -14.045 -10.484 1.00 54.33 H new ATOM 0 HG3 GLU A 11 12.748 -12.931 -9.169 1.00 54.33 H new ATOM 188 N VAL A 12 8.222 -14.325 -11.446 1.00 72.34 N ATOM 189 CA VAL A 12 7.442 -15.503 -11.808 1.00 52.33 C ATOM 190 C VAL A 12 7.142 -15.525 -13.303 1.00 24.50 C ATOM 191 O VAL A 12 7.546 -16.447 -14.014 1.00 54.22 O ATOM 192 CB VAL A 12 6.114 -15.558 -11.029 1.00 43.21 C ATOM 193 CG1 VAL A 12 5.387 -16.865 -11.305 1.00 54.45 C ATOM 194 CG2 VAL A 12 6.364 -15.382 -9.539 1.00 1.11 C ATOM 0 H VAL A 12 7.668 -13.545 -11.092 1.00 72.34 H new ATOM 0 HA VAL A 12 8.044 -16.374 -11.548 1.00 52.33 H new ATOM 0 HB VAL A 12 5.480 -14.739 -11.367 1.00 43.21 H new ATOM 0 HG11 VAL A 12 4.451 -16.886 -10.746 1.00 54.45 H new ATOM 0 HG12 VAL A 12 5.175 -16.945 -12.371 1.00 54.45 H new ATOM 0 HG13 VAL A 12 6.013 -17.702 -10.996 1.00 54.45 H new ATOM 0 HG21 VAL A 12 5.415 -15.423 -9.004 1.00 1.11 H new ATOM 0 HG22 VAL A 12 7.017 -16.179 -9.183 1.00 1.11 H new ATOM 0 HG23 VAL A 12 6.839 -14.417 -9.361 1.00 1.11 H new ATOM 204 N LEU A 13 6.433 -14.506 -13.774 1.00 43.21 N ATOM 205 CA LEU A 13 6.079 -14.407 -15.186 1.00 25.40 C ATOM 206 C LEU A 13 7.313 -14.566 -16.069 1.00 22.32 C ATOM 207 O LEU A 13 8.420 -14.191 -15.682 1.00 3.34 O ATOM 208 CB LEU A 13 5.404 -13.065 -15.470 1.00 42.35 C ATOM 209 CG LEU A 13 6.144 -11.822 -14.973 1.00 62.51 C ATOM 210 CD1 LEU A 13 6.979 -11.216 -16.090 1.00 1.40 C ATOM 211 CD2 LEU A 13 5.160 -10.800 -14.424 1.00 43.30 C ATOM 0 H LEU A 13 6.091 -13.736 -13.199 1.00 43.21 H new ATOM 0 HA LEU A 13 5.383 -15.213 -15.418 1.00 25.40 H new ATOM 0 HB2 LEU A 13 5.263 -12.973 -16.547 1.00 42.35 H new ATOM 0 HB3 LEU A 13 4.412 -13.077 -15.018 1.00 42.35 H new ATOM 0 HG LEU A 13 6.815 -12.119 -14.167 1.00 62.51 H new ATOM 0 HD11 LEU A 13 7.498 -10.333 -15.718 1.00 1.40 H new ATOM 0 HD12 LEU A 13 7.709 -11.947 -16.436 1.00 1.40 H new ATOM 0 HD13 LEU A 13 6.329 -10.933 -16.918 1.00 1.40 H new ATOM 0 HD21 LEU A 13 5.704 -9.922 -14.075 1.00 43.30 H new ATOM 0 HD22 LEU A 13 4.464 -10.507 -15.210 1.00 43.30 H new ATOM 0 HD23 LEU A 13 4.606 -11.238 -13.593 1.00 43.30 H new ATOM 223 N THR A 14 7.115 -15.124 -17.259 1.00 51.24 N ATOM 224 CA THR A 14 8.210 -15.331 -18.198 1.00 63.40 C ATOM 225 C THR A 14 9.001 -14.046 -18.414 1.00 13.14 C ATOM 226 O THR A 14 8.546 -12.948 -18.093 1.00 11.24 O ATOM 227 CB THR A 14 7.696 -15.839 -19.558 1.00 52.45 C ATOM 228 OG1 THR A 14 6.321 -15.476 -19.729 1.00 0.35 O ATOM 229 CG2 THR A 14 7.844 -17.349 -19.664 1.00 53.11 C ATOM 0 H THR A 14 6.206 -15.441 -17.595 1.00 51.24 H new ATOM 0 HA THR A 14 8.863 -16.086 -17.760 1.00 63.40 H new ATOM 0 HB THR A 14 8.294 -15.376 -20.343 1.00 52.45 H new ATOM 0 HG1 THR A 14 6.002 -15.801 -20.597 1.00 0.35 H new ATOM 0 HG21 THR A 14 7.474 -17.684 -20.633 1.00 53.11 H new ATOM 0 HG22 THR A 14 8.895 -17.620 -19.564 1.00 53.11 H new ATOM 0 HG23 THR A 14 7.269 -17.827 -18.871 1.00 53.11 H new ATOM 237 N PRO A 15 10.213 -14.182 -18.971 1.00 21.30 N ATOM 238 CA PRO A 15 11.092 -13.041 -19.243 1.00 61.12 C ATOM 239 C PRO A 15 10.565 -12.159 -20.370 1.00 61.31 C ATOM 240 O PRO A 15 10.908 -10.980 -20.460 1.00 64.23 O ATOM 241 CB PRO A 15 12.412 -13.700 -19.652 1.00 40.40 C ATOM 242 CG PRO A 15 12.021 -15.038 -20.177 1.00 50.22 C ATOM 243 CD PRO A 15 10.819 -15.461 -19.379 1.00 10.11 C ATOM 0 HA PRO A 15 11.179 -12.379 -18.381 1.00 61.12 H new ATOM 0 HB2 PRO A 15 12.929 -13.113 -20.411 1.00 40.40 H new ATOM 0 HB3 PRO A 15 13.089 -13.790 -18.803 1.00 40.40 H new ATOM 0 HG2 PRO A 15 11.785 -14.986 -21.240 1.00 50.22 H new ATOM 0 HG3 PRO A 15 12.835 -15.754 -20.065 1.00 50.22 H new ATOM 0 HD2 PRO A 15 10.131 -16.059 -19.976 1.00 10.11 H new ATOM 0 HD3 PRO A 15 11.101 -16.065 -18.517 1.00 10.11 H new ATOM 251 N ILE A 16 9.730 -12.738 -21.227 1.00 0.25 N ATOM 252 CA ILE A 16 9.155 -12.003 -22.346 1.00 70.24 C ATOM 253 C ILE A 16 8.078 -11.034 -21.873 1.00 14.43 C ATOM 254 O ILE A 16 7.918 -9.948 -22.429 1.00 41.14 O ATOM 255 CB ILE A 16 8.548 -12.956 -23.393 1.00 32.43 C ATOM 256 CG1 ILE A 16 9.637 -13.476 -24.334 1.00 15.20 C ATOM 257 CG2 ILE A 16 7.452 -12.252 -24.179 1.00 4.42 C ATOM 258 CD1 ILE A 16 10.245 -12.400 -25.207 1.00 35.14 C ATOM 0 H ILE A 16 9.437 -13.713 -21.167 1.00 0.25 H new ATOM 0 HA ILE A 16 9.969 -11.442 -22.805 1.00 70.24 H new ATOM 0 HB ILE A 16 8.106 -13.807 -22.875 1.00 32.43 H new ATOM 0 HG12 ILE A 16 10.425 -13.941 -23.742 1.00 15.20 H new ATOM 0 HG13 ILE A 16 9.215 -14.254 -24.971 1.00 15.20 H new ATOM 0 HG21 ILE A 16 7.033 -12.939 -24.915 1.00 4.42 H new ATOM 0 HG22 ILE A 16 6.666 -11.928 -23.497 1.00 4.42 H new ATOM 0 HG23 ILE A 16 7.870 -11.384 -24.689 1.00 4.42 H new ATOM 0 HD11 ILE A 16 11.009 -12.840 -25.848 1.00 35.14 H new ATOM 0 HD12 ILE A 16 9.468 -11.951 -25.825 1.00 35.14 H new ATOM 0 HD13 ILE A 16 10.697 -11.633 -24.578 1.00 35.14 H new ATOM 270 N GLU A 17 7.342 -11.433 -20.840 1.00 30.30 N ATOM 271 CA GLU A 17 6.280 -10.598 -20.291 1.00 21.42 C ATOM 272 C GLU A 17 6.853 -9.524 -19.371 1.00 44.02 C ATOM 273 O GLU A 17 6.358 -8.398 -19.330 1.00 50.54 O ATOM 274 CB GLU A 17 5.271 -11.456 -19.524 1.00 25.30 C ATOM 275 CG GLU A 17 4.165 -12.023 -20.398 1.00 42.51 C ATOM 276 CD GLU A 17 2.813 -12.003 -19.713 1.00 34.21 C ATOM 277 OE1 GLU A 17 2.518 -12.953 -18.957 1.00 13.41 O ATOM 278 OE2 GLU A 17 2.049 -11.040 -19.933 1.00 3.35 O ATOM 0 H GLU A 17 7.462 -12.329 -20.367 1.00 30.30 H new ATOM 0 HA GLU A 17 5.772 -10.108 -21.122 1.00 21.42 H new ATOM 0 HB2 GLU A 17 5.799 -12.279 -19.042 1.00 25.30 H new ATOM 0 HB3 GLU A 17 4.824 -10.855 -18.732 1.00 25.30 H new ATOM 0 HG2 GLU A 17 4.108 -11.450 -21.323 1.00 42.51 H new ATOM 0 HG3 GLU A 17 4.414 -13.048 -20.673 1.00 42.51 H new ATOM 285 N TYR A 18 7.900 -9.881 -18.635 1.00 15.14 N ATOM 286 CA TYR A 18 8.539 -8.949 -17.713 1.00 60.41 C ATOM 287 C TYR A 18 9.060 -7.722 -18.454 1.00 3.31 C ATOM 288 O TYR A 18 9.192 -6.644 -17.875 1.00 14.01 O ATOM 289 CB TYR A 18 9.687 -9.638 -16.974 1.00 21.25 C ATOM 290 CG TYR A 18 10.806 -8.699 -16.584 1.00 23.11 C ATOM 291 CD1 TYR A 18 10.601 -7.693 -15.647 1.00 70.42 C ATOM 292 CD2 TYR A 18 12.068 -8.817 -17.153 1.00 3.33 C ATOM 293 CE1 TYR A 18 11.620 -6.833 -15.289 1.00 2.55 C ATOM 294 CE2 TYR A 18 13.094 -7.961 -16.799 1.00 33.30 C ATOM 295 CZ TYR A 18 12.865 -6.971 -15.867 1.00 12.23 C ATOM 296 OH TYR A 18 13.883 -6.116 -15.513 1.00 3.12 O ATOM 0 H TYR A 18 8.324 -10.808 -18.659 1.00 15.14 H new ATOM 0 HA TYR A 18 7.792 -8.624 -16.988 1.00 60.41 H new ATOM 0 HB2 TYR A 18 9.295 -10.116 -16.076 1.00 21.25 H new ATOM 0 HB3 TYR A 18 10.091 -10.429 -17.605 1.00 21.25 H new ATOM 0 HD1 TYR A 18 9.628 -7.582 -15.191 1.00 70.42 H new ATOM 0 HD2 TYR A 18 12.250 -9.591 -17.884 1.00 3.33 H new ATOM 0 HE1 TYR A 18 11.443 -6.056 -14.560 1.00 2.55 H new ATOM 0 HE2 TYR A 18 14.070 -8.067 -17.250 1.00 33.30 H new ATOM 0 HH TYR A 18 13.973 -5.416 -16.193 1.00 3.12 H new ATOM 306 N GLU A 19 9.355 -7.895 -19.739 1.00 0.34 N ATOM 307 CA GLU A 19 9.862 -6.801 -20.559 1.00 61.32 C ATOM 308 C GLU A 19 8.894 -5.622 -20.552 1.00 42.43 C ATOM 309 O GLU A 19 9.295 -4.476 -20.343 1.00 62.15 O ATOM 310 CB GLU A 19 10.094 -7.277 -21.995 1.00 53.31 C ATOM 311 CG GLU A 19 11.540 -7.163 -22.448 1.00 55.53 C ATOM 312 CD GLU A 19 11.771 -7.769 -23.819 1.00 20.45 C ATOM 313 OE1 GLU A 19 12.596 -8.701 -23.922 1.00 62.12 O ATOM 314 OE2 GLU A 19 11.128 -7.313 -24.787 1.00 11.14 O ATOM 0 H GLU A 19 9.252 -8.781 -20.234 1.00 0.34 H new ATOM 0 HA GLU A 19 10.811 -6.472 -20.135 1.00 61.32 H new ATOM 0 HB2 GLU A 19 9.776 -8.316 -22.080 1.00 53.31 H new ATOM 0 HB3 GLU A 19 9.464 -6.695 -22.668 1.00 53.31 H new ATOM 0 HG2 GLU A 19 11.830 -6.112 -22.466 1.00 55.53 H new ATOM 0 HG3 GLU A 19 12.184 -7.659 -21.722 1.00 55.53 H new ATOM 321 N HIS A 20 7.617 -5.910 -20.783 1.00 22.12 N ATOM 322 CA HIS A 20 6.591 -4.874 -20.803 1.00 51.23 C ATOM 323 C HIS A 20 6.031 -4.636 -19.404 1.00 41.21 C ATOM 324 O HIS A 20 5.403 -3.610 -19.142 1.00 40.33 O ATOM 325 CB HIS A 20 5.462 -5.264 -21.758 1.00 13.45 C ATOM 326 CG HIS A 20 4.707 -6.483 -21.326 1.00 61.21 C ATOM 327 ND1 HIS A 20 3.669 -6.444 -20.419 1.00 62.40 N ATOM 328 CD2 HIS A 20 4.844 -7.781 -21.684 1.00 74.51 C ATOM 329 CE1 HIS A 20 3.201 -7.666 -20.236 1.00 62.24 C ATOM 330 NE2 HIS A 20 3.896 -8.496 -20.993 1.00 23.20 N ATOM 0 H HIS A 20 7.268 -6.852 -20.959 1.00 22.12 H new ATOM 0 HA HIS A 20 7.050 -3.949 -21.153 1.00 51.23 H new ATOM 0 HB2 HIS A 20 4.767 -4.429 -21.847 1.00 13.45 H new ATOM 0 HB3 HIS A 20 5.880 -5.438 -22.750 1.00 13.45 H new ATOM 0 HD1 HIS A 20 3.317 -5.603 -19.961 1.00 62.40 H new ATOM 0 HD2 HIS A 20 5.564 -8.180 -22.383 1.00 74.51 H new ATOM 0 HE1 HIS A 20 2.388 -7.940 -19.579 1.00 62.24 H new ATOM 338 N TYR A 21 6.262 -5.590 -18.510 1.00 23.24 N ATOM 339 CA TYR A 21 5.778 -5.486 -17.138 1.00 44.21 C ATOM 340 C TYR A 21 6.115 -4.122 -16.544 1.00 4.32 C ATOM 341 O TYR A 21 5.255 -3.450 -15.974 1.00 43.24 O ATOM 342 CB TYR A 21 6.384 -6.594 -16.276 1.00 23.25 C ATOM 343 CG TYR A 21 6.485 -6.235 -14.810 1.00 54.33 C ATOM 344 CD1 TYR A 21 5.357 -6.226 -13.998 1.00 51.35 C ATOM 345 CD2 TYR A 21 7.706 -5.903 -14.238 1.00 23.11 C ATOM 346 CE1 TYR A 21 5.443 -5.897 -12.659 1.00 64.24 C ATOM 347 CE2 TYR A 21 7.802 -5.575 -12.900 1.00 5.24 C ATOM 348 CZ TYR A 21 6.668 -5.573 -12.115 1.00 24.04 C ATOM 349 OH TYR A 21 6.760 -5.245 -10.781 1.00 72.22 O ATOM 0 H TYR A 21 6.782 -6.445 -18.710 1.00 23.24 H new ATOM 0 HA TYR A 21 4.694 -5.598 -17.152 1.00 44.21 H new ATOM 0 HB2 TYR A 21 5.780 -7.495 -16.380 1.00 23.25 H new ATOM 0 HB3 TYR A 21 7.379 -6.832 -16.652 1.00 23.25 H new ATOM 0 HD1 TYR A 21 4.397 -6.481 -14.421 1.00 51.35 H new ATOM 0 HD2 TYR A 21 8.596 -5.901 -14.850 1.00 23.11 H new ATOM 0 HE1 TYR A 21 4.556 -5.894 -12.042 1.00 64.24 H new ATOM 0 HE2 TYR A 21 8.760 -5.321 -12.471 1.00 5.24 H new ATOM 0 HH TYR A 21 7.693 -5.044 -10.557 1.00 72.22 H new ATOM 359 N VAL A 22 7.375 -3.718 -16.681 1.00 75.34 N ATOM 360 CA VAL A 22 7.827 -2.434 -16.161 1.00 1.15 C ATOM 361 C VAL A 22 7.475 -1.299 -17.116 1.00 4.15 C ATOM 362 O VAL A 22 7.393 -0.138 -16.714 1.00 52.23 O ATOM 363 CB VAL A 22 9.348 -2.432 -15.916 1.00 12.21 C ATOM 364 CG1 VAL A 22 9.831 -1.032 -15.566 1.00 74.43 C ATOM 365 CG2 VAL A 22 9.712 -3.420 -14.818 1.00 72.12 C ATOM 0 H VAL A 22 8.100 -4.262 -17.148 1.00 75.34 H new ATOM 0 HA VAL A 22 7.313 -2.278 -15.212 1.00 1.15 H new ATOM 0 HB VAL A 22 9.847 -2.744 -16.834 1.00 12.21 H new ATOM 0 HG11 VAL A 22 10.908 -1.050 -15.396 1.00 74.43 H new ATOM 0 HG12 VAL A 22 9.605 -0.353 -16.388 1.00 74.43 H new ATOM 0 HG13 VAL A 22 9.327 -0.689 -14.662 1.00 74.43 H new ATOM 0 HG21 VAL A 22 10.790 -3.405 -14.658 1.00 72.12 H new ATOM 0 HG22 VAL A 22 9.204 -3.141 -13.895 1.00 72.12 H new ATOM 0 HG23 VAL A 22 9.403 -4.423 -15.113 1.00 72.12 H new ATOM 375 N LYS A 23 7.268 -1.642 -18.382 1.00 44.34 N ATOM 376 CA LYS A 23 6.923 -0.653 -19.397 1.00 4.33 C ATOM 377 C LYS A 23 5.594 0.020 -19.071 1.00 33.13 C ATOM 378 O LYS A 23 5.409 1.210 -19.329 1.00 75.42 O ATOM 379 CB LYS A 23 6.849 -1.311 -20.776 1.00 62.12 C ATOM 380 CG LYS A 23 8.207 -1.686 -21.345 1.00 12.00 C ATOM 381 CD LYS A 23 8.984 -0.458 -21.787 1.00 45.23 C ATOM 382 CE LYS A 23 9.475 -0.595 -23.220 1.00 63.04 C ATOM 383 NZ LYS A 23 10.277 0.585 -23.647 1.00 65.33 N ATOM 0 H LYS A 23 7.333 -2.598 -18.731 1.00 44.34 H new ATOM 0 HA LYS A 23 7.703 0.108 -19.406 1.00 4.33 H new ATOM 0 HB2 LYS A 23 6.232 -2.207 -20.709 1.00 62.12 H new ATOM 0 HB3 LYS A 23 6.350 -0.632 -21.467 1.00 62.12 H new ATOM 0 HG2 LYS A 23 8.780 -2.229 -20.594 1.00 12.00 H new ATOM 0 HG3 LYS A 23 8.074 -2.358 -22.193 1.00 12.00 H new ATOM 0 HD2 LYS A 23 8.351 0.425 -21.701 1.00 45.23 H new ATOM 0 HD3 LYS A 23 9.835 -0.306 -21.123 1.00 45.23 H new ATOM 0 HE2 LYS A 23 10.079 -1.497 -23.312 1.00 63.04 H new ATOM 0 HE3 LYS A 23 8.621 -0.714 -23.887 1.00 63.04 H new ATOM 0 HZ1 LYS A 23 10.593 0.453 -24.629 1.00 65.33 H new ATOM 0 HZ2 LYS A 23 9.693 1.443 -23.584 1.00 65.33 H new ATOM 0 HZ3 LYS A 23 11.106 0.684 -23.027 1.00 65.33 H new ATOM 397 N HIS A 24 4.671 -0.749 -18.500 1.00 41.54 N ATOM 398 CA HIS A 24 3.359 -0.226 -18.137 1.00 12.41 C ATOM 399 C HIS A 24 3.411 0.484 -16.787 1.00 45.14 C ATOM 400 O HIS A 24 2.761 1.511 -16.588 1.00 40.14 O ATOM 401 CB HIS A 24 2.331 -1.356 -18.092 1.00 35.21 C ATOM 402 CG HIS A 24 1.311 -1.196 -17.007 1.00 11.44 C ATOM 403 ND1 HIS A 24 0.493 -0.090 -16.900 1.00 22.53 N ATOM 404 CD2 HIS A 24 0.978 -2.009 -15.978 1.00 34.44 C ATOM 405 CE1 HIS A 24 -0.298 -0.231 -15.851 1.00 3.51 C ATOM 406 NE2 HIS A 24 -0.024 -1.387 -15.274 1.00 52.12 N ATOM 0 H HIS A 24 4.808 -1.735 -18.279 1.00 41.54 H new ATOM 0 HA HIS A 24 3.061 0.497 -18.897 1.00 12.41 H new ATOM 0 HB2 HIS A 24 1.821 -1.410 -19.054 1.00 35.21 H new ATOM 0 HB3 HIS A 24 2.851 -2.304 -17.953 1.00 35.21 H new ATOM 0 HD2 HIS A 24 1.418 -2.969 -15.752 1.00 34.44 H new ATOM 0 HE1 HIS A 24 -1.042 0.479 -15.521 1.00 3.51 H new ATOM 0 HE2 HIS A 24 -0.482 -1.757 -14.441 1.00 52.12 H new ATOM 414 N LEU A 25 4.189 -0.070 -15.863 1.00 54.43 N ATOM 415 CA LEU A 25 4.326 0.510 -14.532 1.00 32.15 C ATOM 416 C LEU A 25 4.685 1.990 -14.616 1.00 62.11 C ATOM 417 O LEU A 25 4.204 2.803 -13.826 1.00 72.53 O ATOM 418 CB LEU A 25 5.394 -0.241 -13.735 1.00 32.15 C ATOM 419 CG LEU A 25 4.895 -1.397 -12.866 1.00 54.52 C ATOM 420 CD1 LEU A 25 3.535 -1.877 -13.348 1.00 34.32 C ATOM 421 CD2 LEU A 25 5.899 -2.540 -12.871 1.00 11.20 C ATOM 0 H LEU A 25 4.734 -0.919 -16.011 1.00 54.43 H new ATOM 0 HA LEU A 25 3.367 0.417 -14.022 1.00 32.15 H new ATOM 0 HB2 LEU A 25 6.133 -0.632 -14.435 1.00 32.15 H new ATOM 0 HB3 LEU A 25 5.909 0.474 -13.093 1.00 32.15 H new ATOM 0 HG LEU A 25 4.789 -1.038 -11.842 1.00 54.52 H new ATOM 0 HD11 LEU A 25 3.195 -2.699 -12.718 1.00 34.32 H new ATOM 0 HD12 LEU A 25 2.819 -1.057 -13.292 1.00 34.32 H new ATOM 0 HD13 LEU A 25 3.615 -2.219 -14.380 1.00 34.32 H new ATOM 0 HD21 LEU A 25 5.527 -3.353 -12.248 1.00 11.20 H new ATOM 0 HD22 LEU A 25 6.037 -2.898 -13.891 1.00 11.20 H new ATOM 0 HD23 LEU A 25 6.853 -2.188 -12.478 1.00 11.20 H new ATOM 433 N PHE A 26 5.532 2.334 -15.580 1.00 65.45 N ATOM 434 CA PHE A 26 5.956 3.716 -15.770 1.00 15.34 C ATOM 435 C PHE A 26 4.753 4.655 -15.791 1.00 73.11 C ATOM 436 O PHE A 26 4.838 5.801 -15.349 1.00 31.20 O ATOM 437 CB PHE A 26 6.749 3.856 -17.070 1.00 71.24 C ATOM 438 CG PHE A 26 8.092 3.184 -17.029 1.00 35.33 C ATOM 439 CD1 PHE A 26 8.434 2.231 -17.975 1.00 11.21 C ATOM 440 CD2 PHE A 26 9.011 3.504 -16.043 1.00 0.10 C ATOM 441 CE1 PHE A 26 9.669 1.611 -17.940 1.00 13.03 C ATOM 442 CE2 PHE A 26 10.247 2.888 -16.003 1.00 23.30 C ATOM 443 CZ PHE A 26 10.576 1.939 -16.952 1.00 1.14 C ATOM 0 H PHE A 26 5.939 1.674 -16.243 1.00 65.45 H new ATOM 0 HA PHE A 26 6.596 3.991 -14.932 1.00 15.34 H new ATOM 0 HB2 PHE A 26 6.166 3.435 -17.889 1.00 71.24 H new ATOM 0 HB3 PHE A 26 6.888 4.915 -17.289 1.00 71.24 H new ATOM 0 HD1 PHE A 26 7.727 1.970 -18.749 1.00 11.21 H new ATOM 0 HD2 PHE A 26 8.758 4.243 -15.297 1.00 0.10 H new ATOM 0 HE1 PHE A 26 9.924 0.871 -18.684 1.00 13.03 H new ATOM 0 HE2 PHE A 26 10.956 3.148 -15.231 1.00 23.30 H new ATOM 0 HZ PHE A 26 11.541 1.455 -16.921 1.00 1.14 H new ATOM 453 N ASP A 27 3.634 4.161 -16.309 1.00 34.33 N ATOM 454 CA ASP A 27 2.412 4.954 -16.388 1.00 65.12 C ATOM 455 C ASP A 27 2.079 5.575 -15.035 1.00 73.42 C ATOM 456 O ASP A 27 1.844 6.779 -14.935 1.00 53.22 O ATOM 457 CB ASP A 27 1.247 4.088 -16.867 1.00 75.34 C ATOM 458 CG ASP A 27 0.061 4.914 -17.326 1.00 45.53 C ATOM 459 OD1 ASP A 27 0.162 5.554 -18.395 1.00 34.33 O ATOM 460 OD2 ASP A 27 -0.966 4.922 -16.618 1.00 34.45 O ATOM 0 H ASP A 27 3.547 3.215 -16.681 1.00 34.33 H new ATOM 0 HA ASP A 27 2.575 5.758 -17.106 1.00 65.12 H new ATOM 0 HB2 ASP A 27 1.583 3.453 -17.687 1.00 75.34 H new ATOM 0 HB3 ASP A 27 0.934 3.426 -16.059 1.00 75.34 H new ATOM 465 N ILE A 28 2.059 4.744 -13.998 1.00 13.40 N ATOM 466 CA ILE A 28 1.754 5.212 -12.652 1.00 13.24 C ATOM 467 C ILE A 28 3.025 5.589 -11.899 1.00 64.12 C ATOM 468 O ILE A 28 3.005 6.442 -11.013 1.00 43.00 O ATOM 469 CB ILE A 28 0.990 4.146 -11.845 1.00 21.54 C ATOM 470 CG1 ILE A 28 1.941 3.031 -11.403 1.00 1.44 C ATOM 471 CG2 ILE A 28 -0.155 3.576 -12.669 1.00 45.23 C ATOM 472 CD1 ILE A 28 1.244 1.882 -10.708 1.00 4.52 C ATOM 0 H ILE A 28 2.250 3.744 -14.064 1.00 13.40 H new ATOM 0 HA ILE A 28 1.124 6.095 -12.761 1.00 13.24 H new ATOM 0 HB ILE A 28 0.572 4.617 -10.955 1.00 21.54 H new ATOM 0 HG12 ILE A 28 2.471 2.649 -12.276 1.00 1.44 H new ATOM 0 HG13 ILE A 28 2.691 3.449 -10.732 1.00 1.44 H new ATOM 0 HG21 ILE A 28 -0.685 2.824 -12.084 1.00 45.23 H new ATOM 0 HG22 ILE A 28 -0.843 4.377 -12.939 1.00 45.23 H new ATOM 0 HG23 ILE A 28 0.242 3.118 -13.575 1.00 45.23 H new ATOM 0 HD11 ILE A 28 1.979 1.129 -10.423 1.00 4.52 H new ATOM 0 HD12 ILE A 28 0.737 2.250 -9.816 1.00 4.52 H new ATOM 0 HD13 ILE A 28 0.513 1.438 -11.384 1.00 4.52 H new ATOM 484 N GLY A 29 4.133 4.947 -12.260 1.00 54.35 N ATOM 485 CA GLY A 29 5.399 5.230 -11.611 1.00 22.21 C ATOM 486 C GLY A 29 5.692 4.274 -10.471 1.00 43.14 C ATOM 487 O GLY A 29 6.386 4.629 -9.519 1.00 33.11 O ATOM 0 H GLY A 29 4.175 4.236 -12.990 1.00 54.35 H new ATOM 0 HA2 GLY A 29 6.202 5.171 -12.346 1.00 22.21 H new ATOM 0 HA3 GLY A 29 5.389 6.252 -11.231 1.00 22.21 H new ATOM 491 N GLU A 30 5.161 3.059 -10.568 1.00 43.25 N ATOM 492 CA GLU A 30 5.368 2.051 -9.536 1.00 4.15 C ATOM 493 C GLU A 30 6.853 1.895 -9.217 1.00 53.04 C ATOM 494 O GLU A 30 7.307 2.256 -8.131 1.00 74.11 O ATOM 495 CB GLU A 30 4.787 0.707 -9.979 1.00 53.23 C ATOM 496 CG GLU A 30 3.816 0.104 -8.978 1.00 22.30 C ATOM 497 CD GLU A 30 4.520 -0.614 -7.843 1.00 3.02 C ATOM 498 OE1 GLU A 30 3.875 -1.456 -7.183 1.00 42.23 O ATOM 499 OE2 GLU A 30 5.715 -0.334 -7.614 1.00 24.02 O ATOM 0 H GLU A 30 4.585 2.750 -11.351 1.00 43.25 H new ATOM 0 HA GLU A 30 4.853 2.382 -8.634 1.00 4.15 H new ATOM 0 HB2 GLU A 30 4.277 0.838 -10.933 1.00 53.23 H new ATOM 0 HB3 GLU A 30 5.604 0.005 -10.148 1.00 53.23 H new ATOM 0 HG2 GLU A 30 3.186 0.893 -8.568 1.00 22.30 H new ATOM 0 HG3 GLU A 30 3.157 -0.596 -9.492 1.00 22.30 H new ATOM 506 N ILE A 31 7.603 1.355 -10.172 1.00 34.31 N ATOM 507 CA ILE A 31 9.035 1.151 -9.994 1.00 51.21 C ATOM 508 C ILE A 31 9.838 2.031 -10.946 1.00 54.23 C ATOM 509 O ILE A 31 9.373 2.373 -12.035 1.00 4.25 O ATOM 510 CB ILE A 31 9.427 -0.321 -10.220 1.00 52.02 C ATOM 511 CG1 ILE A 31 9.597 -0.602 -11.714 1.00 70.55 C ATOM 512 CG2 ILE A 31 8.380 -1.246 -9.617 1.00 64.22 C ATOM 513 CD1 ILE A 31 8.339 -0.365 -12.521 1.00 65.41 C ATOM 0 H ILE A 31 7.243 1.051 -11.077 1.00 34.31 H new ATOM 0 HA ILE A 31 9.267 1.426 -8.965 1.00 51.21 H new ATOM 0 HB ILE A 31 10.379 -0.509 -9.724 1.00 52.02 H new ATOM 0 HG12 ILE A 31 10.394 0.029 -12.106 1.00 70.55 H new ATOM 0 HG13 ILE A 31 9.915 -1.636 -11.847 1.00 70.55 H new ATOM 0 HG21 ILE A 31 8.671 -2.283 -9.785 1.00 64.22 H new ATOM 0 HG22 ILE A 31 8.303 -1.059 -8.546 1.00 64.22 H new ATOM 0 HG23 ILE A 31 7.415 -1.059 -10.088 1.00 64.22 H new ATOM 0 HD11 ILE A 31 8.534 -0.584 -13.571 1.00 65.41 H new ATOM 0 HD12 ILE A 31 7.544 -1.016 -12.156 1.00 65.41 H new ATOM 0 HD13 ILE A 31 8.032 0.676 -12.418 1.00 65.41 H new ATOM 525 N THR A 32 11.047 2.394 -10.531 1.00 1.14 N ATOM 526 CA THR A 32 11.916 3.234 -11.346 1.00 34.40 C ATOM 527 C THR A 32 12.779 2.390 -12.278 1.00 13.44 C ATOM 528 O THR A 32 13.049 1.221 -12.002 1.00 52.22 O ATOM 529 CB THR A 32 12.831 4.112 -10.472 1.00 34.44 C ATOM 530 OG1 THR A 32 13.830 3.302 -9.842 1.00 42.40 O ATOM 531 CG2 THR A 32 12.024 4.846 -9.411 1.00 52.05 C ATOM 0 H THR A 32 11.447 2.119 -9.634 1.00 1.14 H new ATOM 0 HA THR A 32 11.267 3.878 -11.939 1.00 34.40 H new ATOM 0 HB THR A 32 13.313 4.849 -11.115 1.00 34.44 H new ATOM 0 HG1 THR A 32 14.409 3.868 -9.289 1.00 42.40 H new ATOM 0 HG21 THR A 32 12.691 5.460 -8.806 1.00 52.05 H new ATOM 0 HG22 THR A 32 11.283 5.483 -9.894 1.00 52.05 H new ATOM 0 HG23 THR A 32 11.519 4.122 -8.772 1.00 52.05 H new ATOM 539 N LYS A 33 13.210 2.991 -13.382 1.00 30.43 N ATOM 540 CA LYS A 33 14.045 2.296 -14.354 1.00 71.15 C ATOM 541 C LYS A 33 15.179 1.547 -13.662 1.00 3.42 C ATOM 542 O LYS A 33 15.605 0.487 -14.119 1.00 40.41 O ATOM 543 CB LYS A 33 14.619 3.290 -15.367 1.00 32.32 C ATOM 544 CG LYS A 33 13.640 3.676 -16.462 1.00 61.54 C ATOM 545 CD LYS A 33 12.810 4.886 -16.068 1.00 22.20 C ATOM 546 CE LYS A 33 13.686 6.102 -15.810 1.00 2.11 C ATOM 547 NZ LYS A 33 13.227 7.290 -16.582 1.00 24.10 N ATOM 0 H LYS A 33 12.995 3.958 -13.626 1.00 30.43 H new ATOM 0 HA LYS A 33 13.422 1.571 -14.878 1.00 71.15 H new ATOM 0 HB2 LYS A 33 14.936 4.190 -14.841 1.00 32.32 H new ATOM 0 HB3 LYS A 33 15.509 2.858 -15.823 1.00 32.32 H new ATOM 0 HG2 LYS A 33 14.186 3.892 -17.380 1.00 61.54 H new ATOM 0 HG3 LYS A 33 12.980 2.835 -16.674 1.00 61.54 H new ATOM 0 HD2 LYS A 33 12.096 5.112 -16.860 1.00 22.20 H new ATOM 0 HD3 LYS A 33 12.232 4.656 -15.173 1.00 22.20 H new ATOM 0 HE2 LYS A 33 13.679 6.336 -14.745 1.00 2.11 H new ATOM 0 HE3 LYS A 33 14.717 5.871 -16.078 1.00 2.11 H new ATOM 0 HZ1 LYS A 33 13.850 8.098 -16.379 1.00 24.10 H new ATOM 0 HZ2 LYS A 33 13.258 7.076 -17.599 1.00 24.10 H new ATOM 0 HZ3 LYS A 33 12.252 7.527 -16.308 1.00 24.10 H new ATOM 561 N GLU A 34 15.663 2.106 -12.556 1.00 74.15 N ATOM 562 CA GLU A 34 16.747 1.489 -11.801 1.00 42.44 C ATOM 563 C GLU A 34 16.468 0.009 -11.558 1.00 51.11 C ATOM 564 O GLU A 34 17.375 -0.823 -11.614 1.00 15.12 O ATOM 565 CB GLU A 34 16.942 2.209 -10.465 1.00 53.44 C ATOM 566 CG GLU A 34 17.234 3.693 -10.610 1.00 55.55 C ATOM 567 CD GLU A 34 18.660 4.047 -10.238 1.00 23.43 C ATOM 568 OE1 GLU A 34 19.070 3.736 -9.099 1.00 73.25 O ATOM 569 OE2 GLU A 34 19.367 4.634 -11.083 1.00 61.33 O ATOM 0 H GLU A 34 15.322 2.984 -12.164 1.00 74.15 H new ATOM 0 HA GLU A 34 17.660 1.576 -12.389 1.00 42.44 H new ATOM 0 HB2 GLU A 34 16.045 2.081 -9.859 1.00 53.44 H new ATOM 0 HB3 GLU A 34 17.762 1.737 -9.924 1.00 53.44 H new ATOM 0 HG2 GLU A 34 17.045 3.998 -11.639 1.00 55.55 H new ATOM 0 HG3 GLU A 34 16.547 4.258 -9.979 1.00 55.55 H new ATOM 576 N LEU A 35 15.208 -0.312 -11.287 1.00 73.24 N ATOM 577 CA LEU A 35 14.807 -1.692 -11.035 1.00 23.13 C ATOM 578 C LEU A 35 14.774 -2.496 -12.331 1.00 11.42 C ATOM 579 O LEU A 35 15.413 -3.542 -12.441 1.00 31.31 O ATOM 580 CB LEU A 35 13.434 -1.730 -10.362 1.00 70.30 C ATOM 581 CG LEU A 35 12.882 -3.120 -10.041 1.00 43.20 C ATOM 582 CD1 LEU A 35 13.141 -3.473 -8.585 1.00 34.44 C ATOM 583 CD2 LEU A 35 11.394 -3.188 -10.352 1.00 43.25 C ATOM 0 H LEU A 35 14.446 0.364 -11.236 1.00 73.24 H new ATOM 0 HA LEU A 35 15.544 -2.142 -10.370 1.00 23.13 H new ATOM 0 HB2 LEU A 35 13.490 -1.160 -9.434 1.00 70.30 H new ATOM 0 HB3 LEU A 35 12.721 -1.218 -11.008 1.00 70.30 H new ATOM 0 HG LEU A 35 13.397 -3.848 -10.667 1.00 43.20 H new ATOM 0 HD11 LEU A 35 12.742 -4.465 -8.375 1.00 34.44 H new ATOM 0 HD12 LEU A 35 14.214 -3.466 -8.394 1.00 34.44 H new ATOM 0 HD13 LEU A 35 12.653 -2.741 -7.941 1.00 34.44 H new ATOM 0 HD21 LEU A 35 11.018 -4.184 -10.118 1.00 43.25 H new ATOM 0 HD22 LEU A 35 10.863 -2.449 -9.752 1.00 43.25 H new ATOM 0 HD23 LEU A 35 11.233 -2.979 -11.410 1.00 43.25 H new ATOM 595 N TYR A 36 14.027 -1.998 -13.310 1.00 32.01 N ATOM 596 CA TYR A 36 13.910 -2.670 -14.599 1.00 10.51 C ATOM 597 C TYR A 36 15.286 -3.026 -15.154 1.00 74.10 C ATOM 598 O TYR A 36 15.464 -4.074 -15.775 1.00 73.31 O ATOM 599 CB TYR A 36 13.161 -1.782 -15.594 1.00 15.11 C ATOM 600 CG TYR A 36 13.725 -1.833 -16.996 1.00 20.24 C ATOM 601 CD1 TYR A 36 13.580 -2.969 -17.783 1.00 13.02 C ATOM 602 CD2 TYR A 36 14.404 -0.747 -17.533 1.00 4.35 C ATOM 603 CE1 TYR A 36 14.094 -3.021 -19.064 1.00 3.21 C ATOM 604 CE2 TYR A 36 14.921 -0.789 -18.813 1.00 71.10 C ATOM 605 CZ TYR A 36 14.764 -1.928 -19.575 1.00 34.24 C ATOM 606 OH TYR A 36 15.278 -1.975 -20.850 1.00 40.11 O ATOM 0 H TYR A 36 13.494 -1.132 -13.236 1.00 32.01 H new ATOM 0 HA TYR A 36 13.348 -3.592 -14.450 1.00 10.51 H new ATOM 0 HB2 TYR A 36 12.114 -2.085 -15.621 1.00 15.11 H new ATOM 0 HB3 TYR A 36 13.186 -0.752 -15.239 1.00 15.11 H new ATOM 0 HD1 TYR A 36 13.056 -3.826 -17.386 1.00 13.02 H new ATOM 0 HD2 TYR A 36 14.530 0.146 -16.939 1.00 4.35 H new ATOM 0 HE1 TYR A 36 13.972 -3.912 -19.662 1.00 3.21 H new ATOM 0 HE2 TYR A 36 15.445 0.065 -19.215 1.00 71.10 H new ATOM 0 HH TYR A 36 15.718 -1.124 -21.057 1.00 40.11 H new ATOM 616 N ILE A 37 16.255 -2.147 -14.925 1.00 12.41 N ATOM 617 CA ILE A 37 17.615 -2.368 -15.400 1.00 31.41 C ATOM 618 C ILE A 37 18.382 -3.293 -14.460 1.00 55.22 C ATOM 619 O ILE A 37 18.889 -4.334 -14.876 1.00 11.21 O ATOM 620 CB ILE A 37 18.386 -1.042 -15.539 1.00 72.43 C ATOM 621 CG1 ILE A 37 17.859 -0.244 -16.733 1.00 55.21 C ATOM 622 CG2 ILE A 37 19.876 -1.309 -15.690 1.00 71.52 C ATOM 623 CD1 ILE A 37 17.331 1.124 -16.360 1.00 33.33 C ATOM 0 H ILE A 37 16.124 -1.275 -14.413 1.00 12.41 H new ATOM 0 HA ILE A 37 17.534 -2.836 -16.381 1.00 31.41 H new ATOM 0 HB ILE A 37 18.232 -0.453 -14.635 1.00 72.43 H new ATOM 0 HG12 ILE A 37 18.659 -0.129 -17.464 1.00 55.21 H new ATOM 0 HG13 ILE A 37 17.064 -0.812 -17.217 1.00 55.21 H new ATOM 0 HG21 ILE A 37 20.407 -0.362 -15.787 1.00 71.52 H new ATOM 0 HG22 ILE A 37 20.241 -1.841 -14.812 1.00 71.52 H new ATOM 0 HG23 ILE A 37 20.049 -1.915 -16.579 1.00 71.52 H new ATOM 0 HD11 ILE A 37 16.974 1.633 -17.255 1.00 33.33 H new ATOM 0 HD12 ILE A 37 16.509 1.016 -15.652 1.00 33.33 H new ATOM 0 HD13 ILE A 37 18.129 1.710 -15.903 1.00 33.33 H new ATOM 635 N GLU A 38 18.460 -2.905 -13.191 1.00 34.21 N ATOM 636 CA GLU A 38 19.164 -3.700 -12.192 1.00 33.50 C ATOM 637 C GLU A 38 18.694 -5.152 -12.222 1.00 15.10 C ATOM 638 O GLU A 38 19.487 -6.069 -12.434 1.00 65.53 O ATOM 639 CB GLU A 38 18.949 -3.112 -10.796 1.00 23.22 C ATOM 640 CG GLU A 38 19.769 -3.797 -9.715 1.00 15.34 C ATOM 641 CD GLU A 38 20.577 -2.817 -8.887 1.00 45.32 C ATOM 642 OE1 GLU A 38 20.697 -3.032 -7.663 1.00 21.12 O ATOM 643 OE2 GLU A 38 21.090 -1.835 -9.463 1.00 44.23 O ATOM 0 H GLU A 38 18.045 -2.046 -12.831 1.00 34.21 H new ATOM 0 HA GLU A 38 20.228 -3.675 -12.429 1.00 33.50 H new ATOM 0 HB2 GLU A 38 19.201 -2.052 -10.815 1.00 23.22 H new ATOM 0 HB3 GLU A 38 17.892 -3.184 -10.539 1.00 23.22 H new ATOM 0 HG2 GLU A 38 19.103 -4.358 -9.060 1.00 15.34 H new ATOM 0 HG3 GLU A 38 20.443 -4.518 -10.177 1.00 15.34 H new ATOM 650 N LEU A 39 17.398 -5.352 -12.007 1.00 70.34 N ATOM 651 CA LEU A 39 16.820 -6.692 -12.009 1.00 44.01 C ATOM 652 C LEU A 39 17.119 -7.412 -13.320 1.00 52.03 C ATOM 653 O LEU A 39 17.372 -8.616 -13.335 1.00 21.51 O ATOM 654 CB LEU A 39 15.309 -6.617 -11.788 1.00 33.24 C ATOM 655 CG LEU A 39 14.848 -6.495 -10.335 1.00 5.15 C ATOM 656 CD1 LEU A 39 15.145 -7.776 -9.571 1.00 25.01 C ATOM 657 CD2 LEU A 39 15.516 -5.304 -9.662 1.00 61.12 C ATOM 0 H LEU A 39 16.728 -4.604 -11.829 1.00 70.34 H new ATOM 0 HA LEU A 39 17.272 -7.257 -11.194 1.00 44.01 H new ATOM 0 HB2 LEU A 39 14.923 -5.762 -12.344 1.00 33.24 H new ATOM 0 HB3 LEU A 39 14.854 -7.509 -12.219 1.00 33.24 H new ATOM 0 HG LEU A 39 13.770 -6.334 -10.328 1.00 5.15 H new ATOM 0 HD11 LEU A 39 14.810 -7.670 -8.539 1.00 25.01 H new ATOM 0 HD12 LEU A 39 14.620 -8.609 -10.039 1.00 25.01 H new ATOM 0 HD13 LEU A 39 16.218 -7.968 -9.586 1.00 25.01 H new ATOM 0 HD21 LEU A 39 15.176 -5.232 -8.629 1.00 61.12 H new ATOM 0 HD22 LEU A 39 16.598 -5.435 -9.680 1.00 61.12 H new ATOM 0 HD23 LEU A 39 15.253 -4.390 -10.195 1.00 61.12 H new ATOM 669 N SER A 40 17.089 -6.665 -14.420 1.00 32.34 N ATOM 670 CA SER A 40 17.355 -7.233 -15.736 1.00 55.44 C ATOM 671 C SER A 40 18.764 -7.812 -15.804 1.00 44.41 C ATOM 672 O SER A 40 18.945 -9.011 -16.014 1.00 44.12 O ATOM 673 CB SER A 40 17.176 -6.167 -16.820 1.00 0.05 C ATOM 674 OG SER A 40 18.038 -6.408 -17.919 1.00 14.44 O ATOM 0 H SER A 40 16.883 -5.666 -14.425 1.00 32.34 H new ATOM 0 HA SER A 40 16.642 -8.039 -15.907 1.00 55.44 H new ATOM 0 HB2 SER A 40 16.141 -6.160 -17.160 1.00 0.05 H new ATOM 0 HB3 SER A 40 17.381 -5.181 -16.402 1.00 0.05 H new ATOM 0 HG SER A 40 17.904 -5.715 -18.598 1.00 14.44 H new ATOM 680 N SER A 41 19.760 -6.950 -15.624 1.00 44.14 N ATOM 681 CA SER A 41 21.155 -7.374 -15.669 1.00 0.43 C ATOM 682 C SER A 41 21.454 -8.123 -16.964 1.00 3.14 C ATOM 683 O SER A 41 22.002 -9.226 -16.943 1.00 55.44 O ATOM 684 CB SER A 41 21.479 -8.262 -14.466 1.00 13.32 C ATOM 685 OG SER A 41 21.557 -7.498 -13.275 1.00 33.25 O ATOM 0 H SER A 41 19.627 -5.955 -15.446 1.00 44.14 H new ATOM 0 HA SER A 41 21.781 -6.483 -15.633 1.00 0.43 H new ATOM 0 HB2 SER A 41 20.713 -9.030 -14.360 1.00 13.32 H new ATOM 0 HB3 SER A 41 22.425 -8.777 -14.634 1.00 13.32 H new ATOM 0 HG SER A 41 20.655 -7.236 -12.995 1.00 33.25 H new ATOM 691 N ASP A 42 21.091 -7.516 -18.088 1.00 63.01 N ATOM 692 CA ASP A 42 21.321 -8.124 -19.394 1.00 1.14 C ATOM 693 C ASP A 42 21.953 -7.123 -20.356 1.00 10.34 C ATOM 694 O ASP A 42 23.050 -7.347 -20.870 1.00 14.32 O ATOM 695 CB ASP A 42 20.007 -8.648 -19.974 1.00 72.32 C ATOM 696 CG ASP A 42 20.097 -10.103 -20.391 1.00 25.25 C ATOM 697 OD1 ASP A 42 21.148 -10.500 -20.937 1.00 23.13 O ATOM 698 OD2 ASP A 42 19.118 -10.845 -20.169 1.00 71.24 O ATOM 0 H ASP A 42 20.636 -6.604 -18.122 1.00 63.01 H new ATOM 0 HA ASP A 42 22.010 -8.959 -19.263 1.00 1.14 H new ATOM 0 HB2 ASP A 42 19.215 -8.534 -19.234 1.00 72.32 H new ATOM 0 HB3 ASP A 42 19.727 -8.043 -20.836 1.00 72.32 H new ATOM 703 N LEU A 43 21.254 -6.019 -20.595 1.00 42.35 N ATOM 704 CA LEU A 43 21.746 -4.983 -21.497 1.00 1.40 C ATOM 705 C LEU A 43 22.346 -3.819 -20.714 1.00 22.42 C ATOM 706 O LEU A 43 22.101 -3.672 -19.517 1.00 3.23 O ATOM 707 CB LEU A 43 20.613 -4.479 -22.393 1.00 2.41 C ATOM 708 CG LEU A 43 19.557 -3.607 -21.713 1.00 34.43 C ATOM 709 CD1 LEU A 43 19.497 -2.234 -22.364 1.00 23.34 C ATOM 710 CD2 LEU A 43 18.194 -4.283 -21.764 1.00 62.44 C ATOM 0 H LEU A 43 20.345 -5.818 -20.177 1.00 42.35 H new ATOM 0 HA LEU A 43 22.527 -5.419 -22.120 1.00 1.40 H new ATOM 0 HB2 LEU A 43 21.051 -3.911 -23.214 1.00 2.41 H new ATOM 0 HB3 LEU A 43 20.114 -5.342 -22.834 1.00 2.41 H new ATOM 0 HG LEU A 43 19.839 -3.478 -20.668 1.00 34.43 H new ATOM 0 HD11 LEU A 43 18.740 -1.628 -21.866 1.00 23.34 H new ATOM 0 HD12 LEU A 43 20.468 -1.746 -22.275 1.00 23.34 H new ATOM 0 HD13 LEU A 43 19.240 -2.342 -23.418 1.00 23.34 H new ATOM 0 HD21 LEU A 43 17.455 -3.648 -21.275 1.00 62.44 H new ATOM 0 HD22 LEU A 43 17.906 -4.442 -22.803 1.00 62.44 H new ATOM 0 HD23 LEU A 43 18.244 -5.243 -21.250 1.00 62.44 H new TER 722 LEU A 43