USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 432 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 32 THR OG1 : rot -15:sc= 0.649 USER MOD Set 1.2: A 35 HIS : no HD1:sc= 1.03 K(o=4.9,f=-3.8!) USER MOD Set 1.3: A 36 CYS SG : rot 14:sc= 3.29 USER MOD Set 1.4: A 82 TYR OH : rot 7:sc= -0.0652 USER MOD Set 2.1: A 27 HIS : no HD1:sc= -0.0195 X(o=-0.043,f=0.23) USER MOD Set 2.2: A 61 THR OG1 : rot 180:sc= -0.0232 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl -162:sc= -1.22 (180deg=-2.05!) USER MOD Single : A 33 CYS SG : rot -68:sc= 1.23 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -150:sc= 0.299 (180deg=0.175) USER MOD Single : A 47 THR OG1 : rot 97:sc= 1.22 USER MOD Single : A 54 HIS : no HD1:sc= -0.0187 X(o=-0.019,f=0) USER MOD Single : A 59 SER OG : rot 76:sc= 0.17 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 78 THR OG1 : rot 16:sc= 1.17 USER MOD Single : A 83 THR OG1 : rot -1:sc= 0.454 USER MOD ----------------------------------------------------------------- ATOM 11 N GLY A 23 5.510 7.767 7.702 1.00 0.00 N ATOM 12 CA GLY A 23 4.820 6.519 7.363 1.00 0.00 C ATOM 13 C GLY A 23 5.485 5.825 6.181 1.00 0.00 C ATOM 14 O GLY A 23 6.259 6.459 5.444 1.00 0.00 O ATOM 0 HA2 GLY A 23 4.821 5.854 8.226 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.778 6.730 7.125 1.00 0.00 H new ATOM 18 N LEU A 24 5.170 4.537 5.976 1.00 0.00 N ATOM 19 CA LEU A 24 5.824 3.715 4.939 1.00 0.00 C ATOM 20 C LEU A 24 5.186 4.025 3.579 1.00 0.00 C ATOM 21 O LEU A 24 4.047 3.622 3.314 1.00 0.00 O ATOM 22 CB LEU A 24 5.670 2.211 5.270 1.00 0.00 C ATOM 23 CG LEU A 24 6.072 1.772 6.713 1.00 0.00 C ATOM 24 CD1 LEU A 24 5.698 0.297 6.962 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.572 2.032 6.997 1.00 0.00 C ATOM 0 H LEU A 24 4.463 4.038 6.516 1.00 0.00 H new ATOM 0 HA LEU A 24 6.888 3.951 4.906 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.630 1.930 5.105 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.271 1.642 4.560 1.00 0.00 H new ATOM 0 HG LEU A 24 5.506 2.386 7.414 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.988 0.014 7.974 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.622 0.170 6.844 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.219 -0.337 6.245 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.811 1.713 8.011 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.179 1.470 6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.783 3.096 6.892 1.00 0.00 H new ATOM 37 N SER A 25 5.923 4.737 2.730 1.00 0.00 N ATOM 38 CA SER A 25 5.409 5.250 1.455 1.00 0.00 C ATOM 39 C SER A 25 5.914 4.377 0.303 1.00 0.00 C ATOM 40 O SER A 25 7.110 4.088 0.226 1.00 0.00 O ATOM 41 CB SER A 25 5.858 6.717 1.284 1.00 0.00 C ATOM 42 OG SER A 25 5.512 7.483 2.430 1.00 0.00 O ATOM 0 H SER A 25 6.899 4.977 2.905 1.00 0.00 H new ATOM 0 HA SER A 25 4.320 5.216 1.449 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.936 6.757 1.125 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.389 7.146 0.398 1.00 0.00 H new ATOM 0 HG SER A 25 5.806 8.410 2.305 1.00 0.00 H new ATOM 48 N PHE A 26 4.991 3.941 -0.575 1.00 0.00 N ATOM 49 CA PHE A 26 5.301 3.060 -1.720 1.00 0.00 C ATOM 50 C PHE A 26 4.739 3.652 -3.023 1.00 0.00 C ATOM 51 O PHE A 26 3.521 3.752 -3.170 1.00 0.00 O ATOM 52 CB PHE A 26 4.699 1.645 -1.483 1.00 0.00 C ATOM 53 CG PHE A 26 5.317 0.875 -0.308 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.471 0.102 -0.483 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.747 0.920 0.972 1.00 0.00 C ATOM 56 CE1 PHE A 26 7.028 -0.598 0.573 1.00 0.00 C ATOM 57 CE2 PHE A 26 5.310 0.221 2.024 1.00 0.00 C ATOM 58 CZ PHE A 26 6.447 -0.540 1.826 1.00 0.00 C ATOM 0 H PHE A 26 4.004 4.191 -0.511 1.00 0.00 H new ATOM 0 HA PHE A 26 6.384 2.979 -1.810 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.627 1.745 -1.311 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.822 1.055 -2.391 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.934 0.051 -1.457 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.857 1.508 1.139 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.918 -1.190 0.418 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.860 0.270 3.004 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.881 -1.088 2.649 1.00 0.00 H new ATOM 68 N HIS A 27 5.628 4.039 -3.962 1.00 0.00 N ATOM 69 CA HIS A 27 5.233 4.446 -5.327 1.00 0.00 C ATOM 70 C HIS A 27 5.029 3.178 -6.159 1.00 0.00 C ATOM 71 O HIS A 27 5.983 2.436 -6.418 1.00 0.00 O ATOM 72 CB HIS A 27 6.305 5.347 -6.004 1.00 0.00 C ATOM 73 CG HIS A 27 6.291 6.792 -5.576 1.00 0.00 C ATOM 74 ND1 HIS A 27 7.021 7.278 -4.515 1.00 0.00 N ATOM 75 CD2 HIS A 27 5.627 7.860 -6.086 1.00 0.00 C ATOM 76 CE1 HIS A 27 6.810 8.574 -4.394 1.00 0.00 C ATOM 77 NE2 HIS A 27 5.967 8.950 -5.334 1.00 0.00 N ATOM 0 H HIS A 27 6.634 4.078 -3.797 1.00 0.00 H new ATOM 0 HA HIS A 27 4.315 5.031 -5.265 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.291 4.932 -5.794 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.164 5.303 -7.084 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.954 7.851 -6.931 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.254 9.219 -3.650 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.624 9.900 -5.477 1.00 0.00 H new ATOM 86 N VAL A 28 3.776 2.919 -6.528 1.00 0.00 N ATOM 87 CA VAL A 28 3.384 1.714 -7.258 1.00 0.00 C ATOM 88 C VAL A 28 3.041 2.097 -8.714 1.00 0.00 C ATOM 89 O VAL A 28 1.969 2.649 -8.984 1.00 0.00 O ATOM 90 CB VAL A 28 2.149 1.017 -6.567 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.897 -0.387 -7.157 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.304 0.966 -5.026 1.00 0.00 C ATOM 0 H VAL A 28 2.997 3.545 -6.327 1.00 0.00 H new ATOM 0 HA VAL A 28 4.212 1.006 -7.252 1.00 0.00 H new ATOM 0 HB VAL A 28 1.271 1.628 -6.779 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.040 -0.842 -6.661 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.695 -0.302 -8.225 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.778 -1.010 -7.003 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.433 0.479 -4.589 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.202 0.404 -4.769 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.387 1.980 -4.635 1.00 0.00 H new ATOM 102 N GLU A 29 3.987 1.856 -9.634 1.00 0.00 N ATOM 103 CA GLU A 29 3.787 2.068 -11.080 1.00 0.00 C ATOM 104 C GLU A 29 2.787 1.041 -11.655 1.00 0.00 C ATOM 105 O GLU A 29 2.159 1.290 -12.691 1.00 0.00 O ATOM 106 CB GLU A 29 5.132 1.994 -11.863 1.00 0.00 C ATOM 107 CG GLU A 29 6.133 3.148 -11.600 1.00 0.00 C ATOM 108 CD GLU A 29 6.800 3.106 -10.211 1.00 0.00 C ATOM 109 OE1 GLU A 29 7.746 2.313 -10.026 1.00 0.00 O ATOM 110 OE2 GLU A 29 6.395 3.868 -9.306 1.00 0.00 O ATOM 0 H GLU A 29 4.916 1.507 -9.398 1.00 0.00 H new ATOM 0 HA GLU A 29 3.376 3.070 -11.203 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.621 1.051 -11.618 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.908 1.969 -12.930 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.910 3.120 -12.364 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.611 4.098 -11.711 1.00 0.00 H new ATOM 117 N ASP A 30 2.646 -0.106 -10.962 1.00 0.00 N ATOM 118 CA ASP A 30 1.695 -1.178 -11.342 1.00 0.00 C ATOM 119 C ASP A 30 0.248 -0.765 -11.005 1.00 0.00 C ATOM 120 O ASP A 30 -0.717 -1.340 -11.522 1.00 0.00 O ATOM 121 CB ASP A 30 2.041 -2.489 -10.590 1.00 0.00 C ATOM 122 CG ASP A 30 3.491 -2.947 -10.787 1.00 0.00 C ATOM 123 OD1 ASP A 30 4.377 -2.462 -10.051 1.00 0.00 O ATOM 124 OD2 ASP A 30 3.749 -3.800 -11.666 1.00 0.00 O ATOM 0 H ASP A 30 3.186 -0.319 -10.123 1.00 0.00 H new ATOM 0 HA ASP A 30 1.778 -1.341 -12.417 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.855 -2.347 -9.525 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.370 -3.279 -10.928 1.00 0.00 H new ATOM 129 N MET A 31 0.122 0.220 -10.108 1.00 0.00 N ATOM 130 CA MET A 31 -1.161 0.809 -9.703 1.00 0.00 C ATOM 131 C MET A 31 -1.597 1.874 -10.717 1.00 0.00 C ATOM 132 O MET A 31 -0.788 2.708 -11.137 1.00 0.00 O ATOM 133 CB MET A 31 -1.012 1.441 -8.293 1.00 0.00 C ATOM 134 CG MET A 31 -2.178 2.309 -7.808 1.00 0.00 C ATOM 135 SD MET A 31 -1.828 3.063 -6.212 1.00 0.00 S ATOM 136 CE MET A 31 -3.235 4.145 -6.032 1.00 0.00 C ATOM 0 H MET A 31 0.923 0.638 -9.634 1.00 0.00 H new ATOM 0 HA MET A 31 -1.923 0.030 -9.671 1.00 0.00 H new ATOM 0 HB2 MET A 31 -0.862 0.637 -7.572 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.107 2.049 -8.285 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.381 3.089 -8.542 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.079 1.700 -7.733 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.019 4.901 -5.277 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.443 4.633 -6.984 1.00 0.00 H new ATOM 0 HE3 MET A 31 -4.104 3.563 -5.725 1.00 0.00 H new ATOM 146 N THR A 32 -2.873 1.822 -11.116 1.00 0.00 N ATOM 147 CA THR A 32 -3.512 2.870 -11.912 1.00 0.00 C ATOM 148 C THR A 32 -4.670 3.472 -11.103 1.00 0.00 C ATOM 149 O THR A 32 -5.764 2.900 -11.069 1.00 0.00 O ATOM 150 CB THR A 32 -4.029 2.293 -13.280 1.00 0.00 C ATOM 151 OG1 THR A 32 -4.824 1.112 -13.053 1.00 0.00 O ATOM 152 CG2 THR A 32 -2.871 1.946 -14.236 1.00 0.00 C ATOM 0 H THR A 32 -3.494 1.044 -10.892 1.00 0.00 H new ATOM 0 HA THR A 32 -2.784 3.649 -12.138 1.00 0.00 H new ATOM 0 HB THR A 32 -4.635 3.069 -13.747 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.675 0.788 -12.140 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.275 1.551 -15.168 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.290 2.844 -14.444 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.229 1.197 -13.773 1.00 0.00 H new ATOM 160 N CYS A 33 -4.373 4.595 -10.398 1.00 0.00 N ATOM 161 CA CYS A 33 -5.370 5.479 -9.745 1.00 0.00 C ATOM 162 C CYS A 33 -6.466 4.715 -8.924 1.00 0.00 C ATOM 163 O CYS A 33 -6.155 3.705 -8.270 1.00 0.00 O ATOM 164 CB CYS A 33 -5.954 6.403 -10.835 1.00 0.00 C ATOM 165 SG CYS A 33 -4.703 7.323 -11.751 1.00 0.00 S ATOM 0 H CYS A 33 -3.414 4.916 -10.266 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.872 6.074 -8.980 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.536 5.803 -11.534 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.643 7.108 -10.370 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.145 8.196 -10.966 1.00 0.00 H new ATOM 171 N GLY A 34 -7.732 5.217 -8.959 1.00 0.00 N ATOM 172 CA GLY A 34 -8.865 4.621 -8.240 1.00 0.00 C ATOM 173 C GLY A 34 -9.201 3.196 -8.669 1.00 0.00 C ATOM 174 O GLY A 34 -9.770 2.438 -7.875 1.00 0.00 O ATOM 0 H GLY A 34 -7.983 6.050 -9.492 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.645 4.624 -7.172 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.744 5.249 -8.386 1.00 0.00 H new ATOM 178 N HIS A 35 -8.829 2.828 -9.917 1.00 0.00 N ATOM 179 CA HIS A 35 -9.007 1.453 -10.448 1.00 0.00 C ATOM 180 C HIS A 35 -8.318 0.406 -9.556 1.00 0.00 C ATOM 181 O HIS A 35 -8.834 -0.700 -9.376 1.00 0.00 O ATOM 182 CB HIS A 35 -8.466 1.348 -11.905 1.00 0.00 C ATOM 183 CG HIS A 35 -8.302 -0.070 -12.417 1.00 0.00 C ATOM 184 ND1 HIS A 35 -7.077 -0.712 -12.464 1.00 0.00 N ATOM 185 CD2 HIS A 35 -9.206 -0.976 -12.865 1.00 0.00 C ATOM 186 CE1 HIS A 35 -7.239 -1.941 -12.906 1.00 0.00 C ATOM 187 NE2 HIS A 35 -8.519 -2.129 -13.159 1.00 0.00 N ATOM 0 H HIS A 35 -8.399 3.471 -10.582 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.077 1.245 -10.451 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.143 1.884 -12.570 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.502 1.853 -11.958 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.269 -0.820 -12.971 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.455 -2.672 -13.039 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.932 -2.991 -13.515 1.00 0.00 H new ATOM 196 N CYS A 36 -7.146 0.761 -9.026 1.00 0.00 N ATOM 197 CA CYS A 36 -6.346 -0.137 -8.182 1.00 0.00 C ATOM 198 C CYS A 36 -6.450 0.242 -6.697 1.00 0.00 C ATOM 199 O CYS A 36 -6.179 -0.595 -5.843 1.00 0.00 O ATOM 200 CB CYS A 36 -4.886 -0.107 -8.657 1.00 0.00 C ATOM 201 SG CYS A 36 -4.675 -0.614 -10.381 1.00 0.00 S ATOM 0 H CYS A 36 -6.722 1.678 -9.168 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.737 -1.150 -8.278 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.493 0.902 -8.533 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.292 -0.761 -8.019 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.831 -0.620 -10.976 1.00 0.00 H new ATOM 207 N ALA A 37 -6.878 1.493 -6.400 1.00 0.00 N ATOM 208 CA ALA A 37 -6.896 2.046 -5.025 1.00 0.00 C ATOM 209 C ALA A 37 -7.703 1.180 -4.036 1.00 0.00 C ATOM 210 O ALA A 37 -7.241 0.932 -2.924 1.00 0.00 O ATOM 211 CB ALA A 37 -7.411 3.489 -5.030 1.00 0.00 C ATOM 0 H ALA A 37 -7.220 2.145 -7.106 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.865 2.037 -4.672 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.417 3.877 -4.011 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.760 4.106 -5.650 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -8.424 3.513 -5.433 1.00 0.00 H new ATOM 217 N GLY A 38 -8.878 0.693 -4.473 1.00 0.00 N ATOM 218 CA GLY A 38 -9.771 -0.100 -3.613 1.00 0.00 C ATOM 219 C GLY A 38 -9.144 -1.411 -3.120 1.00 0.00 C ATOM 220 O GLY A 38 -9.133 -1.691 -1.912 1.00 0.00 O ATOM 0 H GLY A 38 -9.231 0.836 -5.419 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.060 0.501 -2.751 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.684 -0.328 -4.163 1.00 0.00 H new ATOM 224 N VAL A 39 -8.596 -2.192 -4.065 1.00 0.00 N ATOM 225 CA VAL A 39 -7.998 -3.515 -3.781 1.00 0.00 C ATOM 226 C VAL A 39 -6.616 -3.396 -3.102 1.00 0.00 C ATOM 227 O VAL A 39 -6.263 -4.236 -2.273 1.00 0.00 O ATOM 228 CB VAL A 39 -7.878 -4.405 -5.086 1.00 0.00 C ATOM 229 CG1 VAL A 39 -9.268 -4.744 -5.675 1.00 0.00 C ATOM 230 CG2 VAL A 39 -6.977 -3.747 -6.164 1.00 0.00 C ATOM 0 H VAL A 39 -8.553 -1.928 -5.049 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.680 -4.008 -3.088 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.400 -5.336 -4.780 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.145 -5.355 -6.569 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.852 -5.294 -4.937 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.788 -3.822 -5.935 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.925 -4.394 -7.040 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.397 -2.783 -6.450 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.975 -3.601 -5.761 1.00 0.00 H new ATOM 240 N ILE A 40 -5.845 -2.355 -3.469 1.00 0.00 N ATOM 241 CA ILE A 40 -4.451 -2.174 -2.998 1.00 0.00 C ATOM 242 C ILE A 40 -4.428 -1.695 -1.525 1.00 0.00 C ATOM 243 O ILE A 40 -3.544 -2.078 -0.744 1.00 0.00 O ATOM 244 CB ILE A 40 -3.649 -1.200 -3.965 1.00 0.00 C ATOM 245 CG1 ILE A 40 -2.113 -1.468 -3.910 1.00 0.00 C ATOM 246 CG2 ILE A 40 -3.950 0.295 -3.686 1.00 0.00 C ATOM 247 CD1 ILE A 40 -1.300 -0.717 -4.959 1.00 0.00 C ATOM 0 H ILE A 40 -6.165 -1.617 -4.097 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.944 -3.138 -3.028 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.999 -1.420 -4.974 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.745 -1.196 -2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.939 -2.537 -4.032 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.377 0.916 -4.374 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.014 0.484 -3.827 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -3.671 0.537 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.244 -0.963 -4.846 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.636 -1.006 -5.955 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.438 0.356 -4.827 1.00 0.00 H new ATOM 259 N LYS A 41 -5.430 -0.864 -1.163 1.00 0.00 N ATOM 260 CA LYS A 41 -5.660 -0.420 0.221 1.00 0.00 C ATOM 261 C LYS A 41 -6.203 -1.581 1.049 1.00 0.00 C ATOM 262 O LYS A 41 -5.710 -1.850 2.144 1.00 0.00 O ATOM 263 CB LYS A 41 -6.662 0.765 0.258 1.00 0.00 C ATOM 264 CG LYS A 41 -6.088 2.116 -0.225 1.00 0.00 C ATOM 265 CD LYS A 41 -7.171 3.219 -0.365 1.00 0.00 C ATOM 266 CE LYS A 41 -7.935 3.495 0.940 1.00 0.00 C ATOM 267 NZ LYS A 41 -9.008 4.502 0.753 1.00 0.00 N ATOM 0 H LYS A 41 -6.102 -0.483 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.712 -0.084 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.525 0.512 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.024 0.885 1.279 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.324 2.452 0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.597 1.973 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.698 4.141 -0.702 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.881 2.924 -1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.370 2.566 1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.238 3.845 1.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.498 4.659 1.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.591 5.397 0.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.688 4.157 0.046 1.00 0.00 H new ATOM 281 N GLY A 42 -7.218 -2.266 0.482 1.00 0.00 N ATOM 282 CA GLY A 42 -7.880 -3.397 1.134 1.00 0.00 C ATOM 283 C GLY A 42 -6.948 -4.574 1.395 1.00 0.00 C ATOM 284 O GLY A 42 -7.143 -5.321 2.362 1.00 0.00 O ATOM 0 H GLY A 42 -7.595 -2.045 -0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.306 -3.063 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.710 -3.731 0.511 1.00 0.00 H new ATOM 288 N ALA A 43 -5.933 -4.728 0.522 1.00 0.00 N ATOM 289 CA ALA A 43 -4.915 -5.776 0.645 1.00 0.00 C ATOM 290 C ALA A 43 -4.164 -5.632 1.972 1.00 0.00 C ATOM 291 O ALA A 43 -4.144 -6.556 2.785 1.00 0.00 O ATOM 292 CB ALA A 43 -3.931 -5.708 -0.543 1.00 0.00 C ATOM 0 H ALA A 43 -5.801 -4.124 -0.289 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.409 -6.748 0.630 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.180 -6.492 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.477 -5.850 -1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.440 -4.735 -0.554 1.00 0.00 H new ATOM 298 N ILE A 44 -3.612 -4.432 2.198 1.00 0.00 N ATOM 299 CA ILE A 44 -2.776 -4.135 3.374 1.00 0.00 C ATOM 300 C ILE A 44 -3.624 -4.007 4.652 1.00 0.00 C ATOM 301 O ILE A 44 -3.281 -4.585 5.686 1.00 0.00 O ATOM 302 CB ILE A 44 -1.941 -2.827 3.153 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.157 -2.884 1.799 1.00 0.00 C ATOM 304 CG2 ILE A 44 -0.978 -2.589 4.346 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.433 -1.598 1.430 1.00 0.00 C ATOM 0 H ILE A 44 -3.732 -3.637 1.570 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.091 -4.973 3.501 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.632 -1.985 3.100 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.429 -3.693 1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.856 -3.134 1.000 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.406 -1.677 4.176 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.555 -2.489 5.265 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.295 -3.434 4.436 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.082 -1.730 0.478 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.155 -0.786 1.342 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.294 -1.354 2.205 1.00 0.00 H new ATOM 317 N GLU A 45 -4.732 -3.258 4.541 1.00 0.00 N ATOM 318 CA GLU A 45 -5.609 -2.900 5.675 1.00 0.00 C ATOM 319 C GLU A 45 -6.201 -4.139 6.372 1.00 0.00 C ATOM 320 O GLU A 45 -6.083 -4.289 7.591 1.00 0.00 O ATOM 321 CB GLU A 45 -6.741 -1.958 5.177 1.00 0.00 C ATOM 322 CG GLU A 45 -7.777 -1.555 6.249 1.00 0.00 C ATOM 323 CD GLU A 45 -8.834 -0.567 5.732 1.00 0.00 C ATOM 324 OE1 GLU A 45 -9.667 -0.960 4.892 1.00 0.00 O ATOM 325 OE2 GLU A 45 -8.837 0.606 6.157 1.00 0.00 O ATOM 0 H GLU A 45 -5.051 -2.877 3.650 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.001 -2.384 6.418 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.288 -1.053 4.774 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.264 -2.447 4.355 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.277 -2.451 6.616 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.257 -1.109 7.097 1.00 0.00 H new ATOM 332 N LYS A 46 -6.815 -5.034 5.584 1.00 0.00 N ATOM 333 CA LYS A 46 -7.522 -6.221 6.127 1.00 0.00 C ATOM 334 C LYS A 46 -6.531 -7.320 6.581 1.00 0.00 C ATOM 335 O LYS A 46 -6.927 -8.257 7.279 1.00 0.00 O ATOM 336 CB LYS A 46 -8.554 -6.788 5.106 1.00 0.00 C ATOM 337 CG LYS A 46 -9.859 -5.957 4.934 1.00 0.00 C ATOM 338 CD LYS A 46 -9.664 -4.622 4.184 1.00 0.00 C ATOM 339 CE LYS A 46 -10.968 -3.823 4.027 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.454 -3.287 5.325 1.00 0.00 N ATOM 0 H LYS A 46 -6.841 -4.965 4.567 1.00 0.00 H new ATOM 0 HA LYS A 46 -8.072 -5.889 7.008 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.068 -6.872 4.134 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.826 -7.797 5.415 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.592 -6.559 4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.277 -5.750 5.919 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.935 -4.014 4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.247 -4.824 3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.806 -2.999 3.332 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.734 -4.463 3.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.492 -3.219 5.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.162 -3.923 6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.048 -2.343 5.484 1.00 0.00 H new ATOM 354 N THR A 47 -5.253 -7.202 6.179 1.00 0.00 N ATOM 355 CA THR A 47 -4.183 -8.117 6.617 1.00 0.00 C ATOM 356 C THR A 47 -3.537 -7.599 7.917 1.00 0.00 C ATOM 357 O THR A 47 -3.238 -8.382 8.824 1.00 0.00 O ATOM 358 CB THR A 47 -3.114 -8.294 5.489 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.769 -8.810 4.321 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.967 -9.246 5.890 1.00 0.00 C ATOM 0 H THR A 47 -4.933 -6.472 5.543 1.00 0.00 H new ATOM 0 HA THR A 47 -4.620 -9.095 6.820 1.00 0.00 H new ATOM 0 HB THR A 47 -2.666 -7.319 5.300 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.982 -8.072 3.712 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.258 -9.328 5.067 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.458 -8.852 6.770 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.374 -10.231 6.117 1.00 0.00 H new ATOM 368 N VAL A 48 -3.358 -6.271 8.005 1.00 0.00 N ATOM 369 CA VAL A 48 -2.752 -5.595 9.172 1.00 0.00 C ATOM 370 C VAL A 48 -3.729 -4.514 9.692 1.00 0.00 C ATOM 371 O VAL A 48 -3.720 -3.372 9.201 1.00 0.00 O ATOM 372 CB VAL A 48 -1.347 -4.953 8.818 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.725 -4.207 10.027 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.367 -6.019 8.274 1.00 0.00 C ATOM 0 H VAL A 48 -3.631 -5.627 7.263 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.574 -6.338 9.949 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.525 -4.216 8.035 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.237 -3.783 9.738 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.394 -3.406 10.344 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.580 -4.906 10.851 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.588 -5.549 8.040 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.216 -6.792 9.027 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.782 -6.468 7.371 1.00 0.00 H new ATOM 384 N PRO A 49 -4.652 -4.885 10.643 1.00 0.00 N ATOM 385 CA PRO A 49 -5.518 -3.911 11.344 1.00 0.00 C ATOM 386 C PRO A 49 -4.677 -2.882 12.128 1.00 0.00 C ATOM 387 O PRO A 49 -3.980 -3.243 13.084 1.00 0.00 O ATOM 388 CB PRO A 49 -6.379 -4.799 12.294 1.00 0.00 C ATOM 389 CG PRO A 49 -6.341 -6.161 11.668 1.00 0.00 C ATOM 390 CD PRO A 49 -4.957 -6.279 11.070 1.00 0.00 C ATOM 0 HA PRO A 49 -6.129 -3.318 10.664 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.969 -4.814 13.304 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.400 -4.425 12.370 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.519 -6.941 12.409 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.111 -6.266 10.904 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.233 -6.645 11.798 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.940 -6.971 10.228 1.00 0.00 H new ATOM 398 N GLY A 50 -4.732 -1.614 11.693 1.00 0.00 N ATOM 399 CA GLY A 50 -3.931 -0.538 12.280 1.00 0.00 C ATOM 400 C GLY A 50 -3.028 0.150 11.269 1.00 0.00 C ATOM 401 O GLY A 50 -2.499 1.227 11.557 1.00 0.00 O ATOM 0 H GLY A 50 -5.332 -1.310 10.926 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.597 0.201 12.726 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.321 -0.945 13.086 1.00 0.00 H new ATOM 405 N ALA A 51 -2.832 -0.472 10.088 1.00 0.00 N ATOM 406 CA ALA A 51 -2.101 0.160 8.977 1.00 0.00 C ATOM 407 C ALA A 51 -3.028 1.173 8.282 1.00 0.00 C ATOM 408 O ALA A 51 -3.980 0.776 7.590 1.00 0.00 O ATOM 409 CB ALA A 51 -1.590 -0.905 7.987 1.00 0.00 C ATOM 0 H ALA A 51 -3.171 -1.412 9.882 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.228 0.686 9.363 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.053 -0.418 7.174 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.920 -1.591 8.505 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.436 -1.460 7.582 1.00 0.00 H new ATOM 415 N ALA A 52 -2.764 2.478 8.502 1.00 0.00 N ATOM 416 CA ALA A 52 -3.560 3.564 7.911 1.00 0.00 C ATOM 417 C ALA A 52 -3.189 3.730 6.433 1.00 0.00 C ATOM 418 O ALA A 52 -2.182 4.358 6.115 1.00 0.00 O ATOM 419 CB ALA A 52 -3.343 4.875 8.689 1.00 0.00 C ATOM 0 H ALA A 52 -1.997 2.803 9.091 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.618 3.311 7.976 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.939 5.668 8.238 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.647 4.737 9.727 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.289 5.149 8.653 1.00 0.00 H new ATOM 425 N VAL A 53 -4.013 3.167 5.549 1.00 0.00 N ATOM 426 CA VAL A 53 -3.728 3.102 4.106 1.00 0.00 C ATOM 427 C VAL A 53 -4.203 4.386 3.388 1.00 0.00 C ATOM 428 O VAL A 53 -5.328 4.854 3.608 1.00 0.00 O ATOM 429 CB VAL A 53 -4.400 1.821 3.461 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.715 0.521 3.946 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.925 1.762 3.749 1.00 0.00 C ATOM 0 H VAL A 53 -4.902 2.740 5.810 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.648 3.025 3.979 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.263 1.903 2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.200 -0.340 3.485 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.662 0.538 3.665 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.800 0.448 5.030 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.348 0.869 3.289 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.091 1.729 4.826 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.408 2.647 3.334 1.00 0.00 H new ATOM 441 N HIS A 54 -3.324 4.968 2.553 1.00 0.00 N ATOM 442 CA HIS A 54 -3.658 6.123 1.710 1.00 0.00 C ATOM 443 C HIS A 54 -3.073 5.884 0.321 1.00 0.00 C ATOM 444 O HIS A 54 -1.878 6.083 0.111 1.00 0.00 O ATOM 445 CB HIS A 54 -3.107 7.452 2.312 1.00 0.00 C ATOM 446 CG HIS A 54 -3.324 8.655 1.419 1.00 0.00 C ATOM 447 ND1 HIS A 54 -2.315 9.236 0.681 1.00 0.00 N ATOM 448 CD2 HIS A 54 -4.447 9.348 1.111 1.00 0.00 C ATOM 449 CE1 HIS A 54 -2.805 10.226 -0.033 1.00 0.00 C ATOM 450 NE2 HIS A 54 -4.098 10.318 0.208 1.00 0.00 N ATOM 0 H HIS A 54 -2.361 4.648 2.446 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.742 6.225 1.654 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.587 7.632 3.274 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -2.040 7.340 2.504 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -5.436 9.169 1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.242 10.858 -0.704 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -4.733 10.998 -0.209 1.00 0.00 H new ATOM 459 N ALA A 55 -3.919 5.433 -0.607 1.00 0.00 N ATOM 460 CA ALA A 55 -3.546 5.259 -2.012 1.00 0.00 C ATOM 461 C ALA A 55 -3.996 6.500 -2.791 1.00 0.00 C ATOM 462 O ALA A 55 -5.204 6.764 -2.894 1.00 0.00 O ATOM 463 CB ALA A 55 -4.189 3.985 -2.566 1.00 0.00 C ATOM 0 H ALA A 55 -4.885 5.177 -0.405 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.466 5.152 -2.112 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.908 3.861 -3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.844 3.124 -1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.274 4.061 -2.488 1.00 0.00 H new ATOM 469 N ASP A 56 -3.030 7.263 -3.314 1.00 0.00 N ATOM 470 CA ASP A 56 -3.302 8.539 -3.993 1.00 0.00 C ATOM 471 C ASP A 56 -3.424 8.279 -5.506 1.00 0.00 C ATOM 472 O ASP A 56 -2.488 7.737 -6.082 1.00 0.00 O ATOM 473 CB ASP A 56 -2.163 9.549 -3.694 1.00 0.00 C ATOM 474 CG ASP A 56 -2.515 10.991 -4.111 1.00 0.00 C ATOM 475 OD1 ASP A 56 -2.353 11.337 -5.298 1.00 0.00 O ATOM 476 OD2 ASP A 56 -2.964 11.781 -3.251 1.00 0.00 O ATOM 0 H ASP A 56 -2.041 7.017 -3.280 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.236 8.967 -3.628 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.937 9.529 -2.628 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.259 9.235 -4.217 1.00 0.00 H new ATOM 481 N PRO A 57 -4.585 8.603 -6.166 1.00 0.00 N ATOM 482 CA PRO A 57 -4.761 8.430 -7.633 1.00 0.00 C ATOM 483 C PRO A 57 -3.726 9.185 -8.493 1.00 0.00 C ATOM 484 O PRO A 57 -3.273 8.668 -9.518 1.00 0.00 O ATOM 485 CB PRO A 57 -6.198 8.963 -7.896 1.00 0.00 C ATOM 486 CG PRO A 57 -6.892 8.798 -6.583 1.00 0.00 C ATOM 487 CD PRO A 57 -5.837 9.089 -5.535 1.00 0.00 C ATOM 0 HA PRO A 57 -4.613 7.388 -7.918 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -6.185 10.006 -8.212 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.695 8.397 -8.684 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.734 9.484 -6.494 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.289 7.789 -6.472 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.784 10.153 -5.303 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.045 8.568 -4.600 1.00 0.00 H new ATOM 495 N ALA A 58 -3.364 10.398 -8.060 1.00 0.00 N ATOM 496 CA ALA A 58 -2.471 11.292 -8.824 1.00 0.00 C ATOM 497 C ALA A 58 -0.997 10.866 -8.696 1.00 0.00 C ATOM 498 O ALA A 58 -0.225 10.995 -9.648 1.00 0.00 O ATOM 499 CB ALA A 58 -2.663 12.743 -8.354 1.00 0.00 C ATOM 0 H ALA A 58 -3.678 10.792 -7.173 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.736 11.220 -9.879 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.002 13.399 -8.920 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.698 13.044 -8.515 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.425 12.816 -7.293 1.00 0.00 H new ATOM 505 N SER A 59 -0.623 10.364 -7.510 1.00 0.00 N ATOM 506 CA SER A 59 0.775 10.001 -7.178 1.00 0.00 C ATOM 507 C SER A 59 1.032 8.487 -7.361 1.00 0.00 C ATOM 508 O SER A 59 2.185 8.063 -7.516 1.00 0.00 O ATOM 509 CB SER A 59 1.064 10.413 -5.717 1.00 0.00 C ATOM 510 OG SER A 59 0.730 11.776 -5.491 1.00 0.00 O ATOM 0 H SER A 59 -1.279 10.195 -6.747 1.00 0.00 H new ATOM 0 HA SER A 59 1.442 10.529 -7.860 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.494 9.779 -5.038 1.00 0.00 H new ATOM 0 HB3 SER A 59 2.119 10.252 -5.493 1.00 0.00 H new ATOM 0 HG SER A 59 -0.243 11.866 -5.415 1.00 0.00 H new ATOM 516 N ARG A 60 -0.072 7.701 -7.344 1.00 0.00 N ATOM 517 CA ARG A 60 -0.063 6.213 -7.322 1.00 0.00 C ATOM 518 C ARG A 60 0.736 5.682 -6.106 1.00 0.00 C ATOM 519 O ARG A 60 1.335 4.602 -6.157 1.00 0.00 O ATOM 520 CB ARG A 60 0.441 5.592 -8.672 1.00 0.00 C ATOM 521 CG ARG A 60 -0.482 5.805 -9.908 1.00 0.00 C ATOM 522 CD ARG A 60 -0.465 7.244 -10.446 1.00 0.00 C ATOM 523 NE ARG A 60 -1.306 7.412 -11.649 1.00 0.00 N ATOM 524 CZ ARG A 60 -1.342 8.516 -12.418 1.00 0.00 C ATOM 525 NH1 ARG A 60 -0.579 9.570 -12.141 1.00 0.00 N ATOM 526 NH2 ARG A 60 -2.160 8.565 -13.461 1.00 0.00 N ATOM 0 H ARG A 60 -1.015 8.090 -7.345 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.097 5.888 -7.210 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.421 6.012 -8.899 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.579 4.521 -8.527 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.174 5.125 -10.702 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.504 5.539 -9.638 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.812 7.923 -9.667 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.561 7.527 -10.682 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.905 6.631 -11.917 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.046 9.550 -11.335 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.619 10.399 -12.735 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.759 7.768 -13.678 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -2.191 9.400 -14.046 1.00 0.00 H new ATOM 540 N THR A 61 0.689 6.442 -4.992 1.00 0.00 N ATOM 541 CA THR A 61 1.504 6.176 -3.795 1.00 0.00 C ATOM 542 C THR A 61 0.607 5.692 -2.643 1.00 0.00 C ATOM 543 O THR A 61 -0.315 6.402 -2.226 1.00 0.00 O ATOM 544 CB THR A 61 2.300 7.456 -3.366 1.00 0.00 C ATOM 545 OG1 THR A 61 3.014 7.971 -4.501 1.00 0.00 O ATOM 546 CG2 THR A 61 3.304 7.169 -2.226 1.00 0.00 C ATOM 0 H THR A 61 0.083 7.258 -4.900 1.00 0.00 H new ATOM 0 HA THR A 61 2.224 5.394 -4.035 1.00 0.00 H new ATOM 0 HB THR A 61 1.578 8.184 -2.997 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.512 8.773 -4.238 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.830 8.087 -1.965 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.767 6.798 -1.353 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.024 6.419 -2.555 1.00 0.00 H new ATOM 554 N VAL A 62 0.866 4.463 -2.168 1.00 0.00 N ATOM 555 CA VAL A 62 0.149 3.855 -1.041 1.00 0.00 C ATOM 556 C VAL A 62 1.027 3.963 0.219 1.00 0.00 C ATOM 557 O VAL A 62 2.067 3.300 0.324 1.00 0.00 O ATOM 558 CB VAL A 62 -0.228 2.355 -1.343 1.00 0.00 C ATOM 559 CG1 VAL A 62 -1.167 1.770 -0.254 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.849 2.225 -2.756 1.00 0.00 C ATOM 0 H VAL A 62 1.587 3.859 -2.562 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.787 4.389 -0.880 1.00 0.00 H new ATOM 0 HB VAL A 62 0.690 1.767 -1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.405 0.734 -0.497 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.670 1.811 0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -2.087 2.354 -0.215 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -1.103 1.182 -2.947 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.751 2.835 -2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.131 2.566 -3.502 1.00 0.00 H new ATOM 570 N VAL A 63 0.626 4.862 1.136 1.00 0.00 N ATOM 571 CA VAL A 63 1.344 5.124 2.394 1.00 0.00 C ATOM 572 C VAL A 63 0.564 4.491 3.546 1.00 0.00 C ATOM 573 O VAL A 63 -0.662 4.624 3.605 1.00 0.00 O ATOM 574 CB VAL A 63 1.516 6.667 2.665 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.434 6.936 3.883 1.00 0.00 C ATOM 576 CG2 VAL A 63 2.025 7.401 1.405 1.00 0.00 C ATOM 0 H VAL A 63 -0.213 5.431 1.023 1.00 0.00 H new ATOM 0 HA VAL A 63 2.341 4.690 2.314 1.00 0.00 H new ATOM 0 HB VAL A 63 0.532 7.067 2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.528 8.011 4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 63 2.002 6.478 4.773 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.419 6.509 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.134 8.464 1.622 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.990 6.990 1.110 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.310 7.268 0.593 1.00 0.00 H new ATOM 586 N VAL A 64 1.272 3.806 4.453 1.00 0.00 N ATOM 587 CA VAL A 64 0.663 3.139 5.613 1.00 0.00 C ATOM 588 C VAL A 64 1.269 3.683 6.927 1.00 0.00 C ATOM 589 O VAL A 64 2.495 3.676 7.119 1.00 0.00 O ATOM 590 CB VAL A 64 0.790 1.574 5.505 1.00 0.00 C ATOM 591 CG1 VAL A 64 -0.082 1.040 4.346 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.252 1.130 5.322 1.00 0.00 C ATOM 0 H VAL A 64 2.285 3.698 4.404 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.403 3.366 5.622 1.00 0.00 H new ATOM 0 HB VAL A 64 0.432 1.151 6.444 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.017 -0.044 4.285 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -1.125 1.299 4.526 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.246 1.488 3.408 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.296 0.043 5.252 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.654 1.569 4.409 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.843 1.463 6.175 1.00 0.00 H new ATOM 602 N GLY A 65 0.388 4.200 7.805 1.00 0.00 N ATOM 603 CA GLY A 65 0.791 4.776 9.092 1.00 0.00 C ATOM 604 C GLY A 65 0.586 3.801 10.246 1.00 0.00 C ATOM 605 O GLY A 65 -0.218 2.869 10.138 1.00 0.00 O ATOM 0 H GLY A 65 -0.618 4.228 7.638 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.840 5.067 9.046 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.217 5.683 9.278 1.00 0.00 H new ATOM 609 N GLY A 66 1.336 4.010 11.342 1.00 0.00 N ATOM 610 CA GLY A 66 1.222 3.193 12.564 1.00 0.00 C ATOM 611 C GLY A 66 2.120 1.957 12.555 1.00 0.00 C ATOM 612 O GLY A 66 2.386 1.368 13.608 1.00 0.00 O ATOM 0 H GLY A 66 2.037 4.748 11.406 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.473 3.808 13.428 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.185 2.879 12.686 1.00 0.00 H new ATOM 616 N VAL A 67 2.584 1.561 11.363 1.00 0.00 N ATOM 617 CA VAL A 67 3.416 0.356 11.156 1.00 0.00 C ATOM 618 C VAL A 67 4.812 0.768 10.650 1.00 0.00 C ATOM 619 O VAL A 67 4.947 1.763 9.931 1.00 0.00 O ATOM 620 CB VAL A 67 2.723 -0.638 10.143 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.445 -1.257 10.760 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.393 0.059 8.800 1.00 0.00 C ATOM 0 H VAL A 67 2.393 2.071 10.501 1.00 0.00 H new ATOM 0 HA VAL A 67 3.525 -0.163 12.108 1.00 0.00 H new ATOM 0 HB VAL A 67 3.431 -1.441 9.939 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.987 -1.937 10.042 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.707 -1.806 11.664 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.740 -0.464 11.009 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.917 -0.654 8.127 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.717 0.895 8.980 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.313 0.428 8.346 1.00 0.00 H new ATOM 632 N SER A 68 5.847 -0.001 11.043 1.00 0.00 N ATOM 633 CA SER A 68 7.266 0.301 10.725 1.00 0.00 C ATOM 634 C SER A 68 7.914 -0.782 9.838 1.00 0.00 C ATOM 635 O SER A 68 8.929 -0.515 9.177 1.00 0.00 O ATOM 636 CB SER A 68 8.064 0.478 12.034 1.00 0.00 C ATOM 637 OG SER A 68 7.573 1.575 12.792 1.00 0.00 O ATOM 0 H SER A 68 5.727 -0.852 11.592 1.00 0.00 H new ATOM 0 HA SER A 68 7.287 1.229 10.153 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.001 -0.434 12.627 1.00 0.00 H new ATOM 0 HB3 SER A 68 9.117 0.635 11.802 1.00 0.00 H new ATOM 0 HG SER A 68 8.095 1.663 13.616 1.00 0.00 H new ATOM 643 N ASP A 69 7.328 -1.999 9.819 1.00 0.00 N ATOM 644 CA ASP A 69 7.828 -3.116 8.987 1.00 0.00 C ATOM 645 C ASP A 69 7.442 -2.904 7.513 1.00 0.00 C ATOM 646 O ASP A 69 6.394 -3.385 7.059 1.00 0.00 O ATOM 647 CB ASP A 69 7.296 -4.489 9.491 1.00 0.00 C ATOM 648 CG ASP A 69 7.900 -4.911 10.835 1.00 0.00 C ATOM 649 OD1 ASP A 69 8.993 -5.515 10.839 1.00 0.00 O ATOM 650 OD2 ASP A 69 7.287 -4.645 11.891 1.00 0.00 O ATOM 0 H ASP A 69 6.504 -2.234 10.373 1.00 0.00 H new ATOM 0 HA ASP A 69 8.915 -3.128 9.071 1.00 0.00 H new ATOM 0 HB2 ASP A 69 6.211 -4.439 9.587 1.00 0.00 H new ATOM 0 HB3 ASP A 69 7.515 -5.253 8.745 1.00 0.00 H new ATOM 655 N ALA A 70 8.292 -2.155 6.780 1.00 0.00 N ATOM 656 CA ALA A 70 8.130 -1.924 5.331 1.00 0.00 C ATOM 657 C ALA A 70 8.234 -3.238 4.547 1.00 0.00 C ATOM 658 O ALA A 70 7.627 -3.372 3.494 1.00 0.00 O ATOM 659 CB ALA A 70 9.166 -0.902 4.833 1.00 0.00 C ATOM 0 H ALA A 70 9.110 -1.693 7.177 1.00 0.00 H new ATOM 0 HA ALA A 70 7.134 -1.516 5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.034 -0.742 3.763 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.029 0.042 5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.171 -1.281 5.022 1.00 0.00 H new ATOM 665 N ALA A 71 9.009 -4.194 5.103 1.00 0.00 N ATOM 666 CA ALA A 71 9.192 -5.545 4.546 1.00 0.00 C ATOM 667 C ALA A 71 7.860 -6.313 4.506 1.00 0.00 C ATOM 668 O ALA A 71 7.470 -6.828 3.456 1.00 0.00 O ATOM 669 CB ALA A 71 10.239 -6.317 5.373 1.00 0.00 C ATOM 0 H ALA A 71 9.532 -4.043 5.965 1.00 0.00 H new ATOM 0 HA ALA A 71 9.551 -5.450 3.521 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.369 -7.315 4.955 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.190 -5.785 5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 71 9.900 -6.397 6.406 1.00 0.00 H new ATOM 675 N HIS A 72 7.159 -6.347 5.661 1.00 0.00 N ATOM 676 CA HIS A 72 5.868 -7.061 5.803 1.00 0.00 C ATOM 677 C HIS A 72 4.805 -6.450 4.889 1.00 0.00 C ATOM 678 O HIS A 72 4.137 -7.176 4.148 1.00 0.00 O ATOM 679 CB HIS A 72 5.379 -7.071 7.282 1.00 0.00 C ATOM 680 CG HIS A 72 6.058 -8.105 8.146 1.00 0.00 C ATOM 681 ND1 HIS A 72 5.433 -9.267 8.547 1.00 0.00 N ATOM 682 CD2 HIS A 72 7.308 -8.159 8.670 1.00 0.00 C ATOM 683 CE1 HIS A 72 6.260 -9.981 9.280 1.00 0.00 C ATOM 684 NE2 HIS A 72 7.404 -9.335 9.366 1.00 0.00 N ATOM 0 H HIS A 72 7.468 -5.884 6.516 1.00 0.00 H new ATOM 0 HA HIS A 72 6.031 -8.095 5.500 1.00 0.00 H new ATOM 0 HB2 HIS A 72 5.545 -6.085 7.715 1.00 0.00 H new ATOM 0 HB3 HIS A 72 4.304 -7.249 7.297 1.00 0.00 H new ATOM 0 HD2 HIS A 72 8.082 -7.414 8.559 1.00 0.00 H new ATOM 0 HE1 HIS A 72 6.038 -10.935 9.734 1.00 0.00 H new ATOM 0 HE2 HIS A 72 8.230 -9.658 9.870 1.00 0.00 H new ATOM 693 N ILE A 73 4.697 -5.111 4.928 1.00 0.00 N ATOM 694 CA ILE A 73 3.722 -4.363 4.114 1.00 0.00 C ATOM 695 C ILE A 73 3.987 -4.591 2.612 1.00 0.00 C ATOM 696 O ILE A 73 3.043 -4.784 1.841 1.00 0.00 O ATOM 697 CB ILE A 73 3.753 -2.825 4.446 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.435 -2.569 5.961 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.795 -2.021 3.523 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.062 -3.034 6.436 1.00 0.00 C ATOM 0 H ILE A 73 5.279 -4.519 5.521 1.00 0.00 H new ATOM 0 HA ILE A 73 2.728 -4.738 4.360 1.00 0.00 H new ATOM 0 HB ILE A 73 4.764 -2.467 4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.195 -3.068 6.562 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.524 -1.500 6.157 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.843 -0.963 3.782 1.00 0.00 H new ATOM 0 HG22 ILE A 73 3.094 -2.154 2.483 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.775 -2.381 3.656 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.948 -2.808 7.496 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.287 -2.517 5.870 1.00 0.00 H new ATOM 0 HD13 ILE A 73 1.968 -4.109 6.282 1.00 0.00 H new ATOM 712 N ALA A 74 5.287 -4.605 2.234 1.00 0.00 N ATOM 713 CA ALA A 74 5.732 -4.822 0.841 1.00 0.00 C ATOM 714 C ALA A 74 5.302 -6.203 0.326 1.00 0.00 C ATOM 715 O ALA A 74 4.878 -6.321 -0.820 1.00 0.00 O ATOM 716 CB ALA A 74 7.255 -4.645 0.705 1.00 0.00 C ATOM 0 H ALA A 74 6.056 -4.466 2.889 1.00 0.00 H new ATOM 0 HA ALA A 74 5.247 -4.065 0.225 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.550 -4.811 -0.331 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.532 -3.634 1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.764 -5.364 1.347 1.00 0.00 H new ATOM 722 N GLU A 75 5.393 -7.228 1.203 1.00 0.00 N ATOM 723 CA GLU A 75 4.981 -8.618 0.884 1.00 0.00 C ATOM 724 C GLU A 75 3.479 -8.695 0.575 1.00 0.00 C ATOM 725 O GLU A 75 3.068 -9.407 -0.343 1.00 0.00 O ATOM 726 CB GLU A 75 5.334 -9.581 2.052 1.00 0.00 C ATOM 727 CG GLU A 75 6.843 -9.799 2.261 1.00 0.00 C ATOM 728 CD GLU A 75 7.527 -10.475 1.054 1.00 0.00 C ATOM 729 OE1 GLU A 75 7.450 -11.716 0.930 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.143 -9.773 0.222 1.00 0.00 O ATOM 0 H GLU A 75 5.753 -7.118 2.151 1.00 0.00 H new ATOM 0 HA GLU A 75 5.531 -8.928 -0.005 1.00 0.00 H new ATOM 0 HB2 GLU A 75 4.905 -9.188 2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 75 4.862 -10.546 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.321 -8.838 2.451 1.00 0.00 H new ATOM 0 HG3 GLU A 75 6.996 -10.412 3.149 1.00 0.00 H new ATOM 737 N ILE A 76 2.685 -7.936 1.340 1.00 0.00 N ATOM 738 CA ILE A 76 1.217 -7.900 1.195 1.00 0.00 C ATOM 739 C ILE A 76 0.810 -7.242 -0.141 1.00 0.00 C ATOM 740 O ILE A 76 0.058 -7.822 -0.933 1.00 0.00 O ATOM 741 CB ILE A 76 0.554 -7.103 2.375 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.021 -7.645 3.755 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.988 -7.140 2.265 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.623 -6.777 4.934 1.00 0.00 C ATOM 0 H ILE A 76 3.038 -7.328 2.079 1.00 0.00 H new ATOM 0 HA ILE A 76 0.866 -8.932 1.213 1.00 0.00 H new ATOM 0 HB ILE A 76 0.878 -6.065 2.298 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.608 -8.644 3.898 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.106 -7.747 3.744 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.425 -6.582 3.093 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.296 -6.691 1.321 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.331 -8.174 2.304 1.00 0.00 H new ATOM 0 HD11 ILE A 76 0.988 -7.227 5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.058 -5.784 4.818 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.463 -6.695 4.975 1.00 0.00 H new ATOM 756 N ILE A 77 1.325 -6.025 -0.363 1.00 0.00 N ATOM 757 CA ILE A 77 0.949 -5.181 -1.513 1.00 0.00 C ATOM 758 C ILE A 77 1.494 -5.754 -2.848 1.00 0.00 C ATOM 759 O ILE A 77 0.871 -5.584 -3.906 1.00 0.00 O ATOM 760 CB ILE A 77 1.407 -3.688 -1.273 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.910 -2.723 -2.394 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.936 -3.578 -1.096 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.238 -1.251 -2.157 1.00 0.00 C ATOM 0 H ILE A 77 2.017 -5.594 0.250 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.138 -5.185 -1.599 1.00 0.00 H new ATOM 0 HB ILE A 77 0.936 -3.373 -0.342 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.350 -3.032 -3.342 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.170 -2.829 -2.494 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.209 -2.535 -0.933 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.247 -4.173 -0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.434 -3.948 -1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 77 0.855 -0.655 -2.985 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.775 -0.920 -1.227 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.319 -1.125 -2.089 1.00 0.00 H new ATOM 775 N THR A 78 2.641 -6.474 -2.788 1.00 0.00 N ATOM 776 CA THR A 78 3.202 -7.156 -3.972 1.00 0.00 C ATOM 777 C THR A 78 2.396 -8.441 -4.279 1.00 0.00 C ATOM 778 O THR A 78 2.239 -8.815 -5.447 1.00 0.00 O ATOM 779 CB THR A 78 4.746 -7.467 -3.840 1.00 0.00 C ATOM 780 OG1 THR A 78 5.304 -7.758 -5.133 1.00 0.00 O ATOM 781 CG2 THR A 78 5.061 -8.647 -2.904 1.00 0.00 C ATOM 0 H THR A 78 3.190 -6.595 -1.937 1.00 0.00 H new ATOM 0 HA THR A 78 3.109 -6.466 -4.810 1.00 0.00 H new ATOM 0 HB THR A 78 5.191 -6.572 -3.406 1.00 0.00 H new ATOM 0 HG1 THR A 78 4.688 -7.452 -5.831 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.139 -8.801 -2.863 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.688 -8.428 -1.904 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.580 -9.549 -3.281 1.00 0.00 H new ATOM 789 N ALA A 79 1.856 -9.083 -3.209 1.00 0.00 N ATOM 790 CA ALA A 79 1.010 -10.296 -3.319 1.00 0.00 C ATOM 791 C ALA A 79 -0.352 -9.982 -3.968 1.00 0.00 C ATOM 792 O ALA A 79 -1.007 -10.878 -4.508 1.00 0.00 O ATOM 793 CB ALA A 79 0.815 -10.944 -1.939 1.00 0.00 C ATOM 0 H ALA A 79 1.996 -8.772 -2.248 1.00 0.00 H new ATOM 0 HA ALA A 79 1.528 -11.002 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.192 -11.833 -2.039 1.00 0.00 H new ATOM 0 HB2 ALA A 79 1.785 -11.225 -1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.330 -10.234 -1.269 1.00 0.00 H new ATOM 799 N ALA A 80 -0.756 -8.697 -3.920 1.00 0.00 N ATOM 800 CA ALA A 80 -1.992 -8.205 -4.564 1.00 0.00 C ATOM 801 C ALA A 80 -1.849 -8.104 -6.109 1.00 0.00 C ATOM 802 O ALA A 80 -2.821 -7.789 -6.806 1.00 0.00 O ATOM 803 CB ALA A 80 -2.380 -6.849 -3.954 1.00 0.00 C ATOM 0 H ALA A 80 -0.234 -7.969 -3.433 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.786 -8.927 -4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.291 -6.484 -4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.549 -6.967 -2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.575 -6.133 -4.117 1.00 0.00 H new ATOM 809 N GLY A 81 -0.636 -8.392 -6.630 1.00 0.00 N ATOM 810 CA GLY A 81 -0.358 -8.374 -8.075 1.00 0.00 C ATOM 811 C GLY A 81 0.374 -7.120 -8.520 1.00 0.00 C ATOM 812 O GLY A 81 0.312 -6.738 -9.691 1.00 0.00 O ATOM 0 H GLY A 81 0.172 -8.642 -6.060 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.238 -9.249 -8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.298 -8.454 -8.622 1.00 0.00 H new ATOM 816 N TYR A 82 1.069 -6.477 -7.576 1.00 0.00 N ATOM 817 CA TYR A 82 1.857 -5.251 -7.821 1.00 0.00 C ATOM 818 C TYR A 82 3.332 -5.528 -7.486 1.00 0.00 C ATOM 819 O TYR A 82 3.666 -6.633 -7.060 1.00 0.00 O ATOM 820 CB TYR A 82 1.287 -4.085 -6.962 1.00 0.00 C ATOM 821 CG TYR A 82 -0.221 -3.828 -7.198 1.00 0.00 C ATOM 822 CD1 TYR A 82 -0.669 -3.053 -8.270 1.00 0.00 C ATOM 823 CD2 TYR A 82 -1.197 -4.393 -6.370 1.00 0.00 C ATOM 824 CE1 TYR A 82 -2.014 -2.846 -8.501 1.00 0.00 C ATOM 825 CE2 TYR A 82 -2.545 -4.195 -6.603 1.00 0.00 C ATOM 826 CZ TYR A 82 -2.948 -3.421 -7.666 1.00 0.00 C ATOM 827 OH TYR A 82 -4.288 -3.231 -7.904 1.00 0.00 O ATOM 0 H TYR A 82 1.105 -6.792 -6.607 1.00 0.00 H new ATOM 0 HA TYR A 82 1.790 -4.959 -8.869 1.00 0.00 H new ATOM 0 HB2 TYR A 82 1.449 -4.307 -5.907 1.00 0.00 H new ATOM 0 HB3 TYR A 82 1.843 -3.174 -7.185 1.00 0.00 H new ATOM 0 HD1 TYR A 82 0.055 -2.605 -8.935 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -0.890 -4.998 -5.529 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -2.333 -2.236 -9.333 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -3.279 -4.647 -5.952 1.00 0.00 H new ATOM 0 HH TYR A 82 -4.406 -2.763 -8.757 1.00 0.00 H new ATOM 837 N THR A 83 4.213 -4.546 -7.732 1.00 0.00 N ATOM 838 CA THR A 83 5.624 -4.587 -7.291 1.00 0.00 C ATOM 839 C THR A 83 6.097 -3.147 -7.005 1.00 0.00 C ATOM 840 O THR A 83 6.636 -2.483 -7.890 1.00 0.00 O ATOM 841 CB THR A 83 6.563 -5.291 -8.346 1.00 0.00 C ATOM 842 OG1 THR A 83 6.136 -6.650 -8.554 1.00 0.00 O ATOM 843 CG2 THR A 83 8.048 -5.302 -7.911 1.00 0.00 C ATOM 0 H THR A 83 3.971 -3.697 -8.243 1.00 0.00 H new ATOM 0 HA THR A 83 5.685 -5.186 -6.382 1.00 0.00 H new ATOM 0 HB THR A 83 6.485 -4.713 -9.267 1.00 0.00 H new ATOM 0 HG1 THR A 83 5.366 -6.843 -7.979 1.00 0.00 H new ATOM 0 HG21 THR A 83 8.647 -5.798 -8.674 1.00 0.00 H new ATOM 0 HG22 THR A 83 8.398 -4.277 -7.785 1.00 0.00 H new ATOM 0 HG23 THR A 83 8.147 -5.838 -6.967 1.00 0.00 H new ATOM 851 N PRO A 84 5.821 -2.601 -5.780 1.00 0.00 N ATOM 852 CA PRO A 84 6.276 -1.243 -5.393 1.00 0.00 C ATOM 853 C PRO A 84 7.802 -1.173 -5.169 1.00 0.00 C ATOM 854 O PRO A 84 8.514 -0.546 -5.969 1.00 0.00 O ATOM 855 CB PRO A 84 5.481 -0.942 -4.083 1.00 0.00 C ATOM 856 CG PRO A 84 4.429 -2.012 -4.018 1.00 0.00 C ATOM 857 CD PRO A 84 5.017 -3.220 -4.701 1.00 0.00 C ATOM 0 HA PRO A 84 6.089 -0.509 -6.177 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.132 -0.974 -3.209 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.033 0.051 -4.111 1.00 0.00 H new ATOM 0 HG2 PRO A 84 4.167 -2.238 -2.984 1.00 0.00 H new ATOM 0 HG3 PRO A 84 3.514 -1.690 -4.516 1.00 0.00 H new ATOM 0 HD2 PRO A 84 5.631 -3.813 -4.024 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.246 -3.882 -5.095 1.00 0.00 H new ATOM 865 N GLU A 85 8.266 -1.864 -4.104 1.00 0.00 N ATOM 866 CA GLU A 85 9.651 -1.808 -3.591 1.00 0.00 C ATOM 867 C GLU A 85 10.070 -0.339 -3.278 1.00 0.00 C ATOM 868 O GLU A 85 10.606 0.364 -4.171 1.00 0.00 O ATOM 869 CB GLU A 85 10.653 -2.526 -4.546 1.00 0.00 C ATOM 870 CG GLU A 85 12.082 -2.652 -3.973 1.00 0.00 C ATOM 871 CD GLU A 85 13.046 -3.388 -4.908 1.00 0.00 C ATOM 872 OE1 GLU A 85 13.641 -2.741 -5.799 1.00 0.00 O ATOM 873 OE2 GLU A 85 13.215 -4.618 -4.762 1.00 0.00 O ATOM 874 OXT GLU A 85 9.797 0.129 -2.157 1.00 0.00 O ATOM 0 H GLU A 85 7.671 -2.492 -3.564 1.00 0.00 H new ATOM 0 HA GLU A 85 9.683 -2.358 -2.650 1.00 0.00 H new ATOM 0 HB2 GLU A 85 10.274 -3.522 -4.772 1.00 0.00 H new ATOM 0 HB3 GLU A 85 10.697 -1.980 -5.488 1.00 0.00 H new ATOM 0 HG2 GLU A 85 12.474 -1.655 -3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 85 12.039 -3.178 -3.019 1.00 0.00 H new