USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 468 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 44 THR OG1 : rot 180:sc= -0.93 USER MOD Set 1.2: A 58 THR OG1 : rot -100:sc= -0.891 USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.0573 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot -86:sc= -1.12 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.374 X(o=-0.37,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -68:sc= -0.726 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 158:sc= -0.0272 (180deg=-0.18) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot -106:sc= 0.0393 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.729 -0.163 12.198 1.00 0.00 N ATOM 2 CA GLY A 1 -17.748 1.260 12.482 1.00 0.00 C ATOM 3 C GLY A 1 -17.750 2.102 11.221 1.00 0.00 C ATOM 4 O GLY A 1 -17.998 1.594 10.128 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.584 -0.607 12.591 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.703 -0.311 11.169 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.886 -0.592 12.631 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.631 1.497 13.075 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.879 1.519 13.087 1.00 0.00 H new ATOM 8 N SER A 2 -17.474 3.393 11.374 1.00 0.00 N ATOM 9 CA SER A 2 -17.451 4.309 10.239 1.00 0.00 C ATOM 10 C SER A 2 -16.016 4.638 9.837 1.00 0.00 C ATOM 11 O SER A 2 -15.401 5.555 10.382 1.00 0.00 O ATOM 12 CB SER A 2 -18.204 5.596 10.580 1.00 0.00 C ATOM 13 OG SER A 2 -18.715 6.213 9.410 1.00 0.00 O ATOM 0 H SER A 2 -17.263 3.828 12.272 1.00 0.00 H new ATOM 0 HA SER A 2 -17.944 3.820 9.398 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.023 5.372 11.264 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.537 6.286 11.097 1.00 0.00 H new ATOM 0 HG SER A 2 -19.193 7.033 9.655 1.00 0.00 H new ATOM 19 N SER A 3 -15.489 3.882 8.879 1.00 0.00 N ATOM 20 CA SER A 3 -14.126 4.090 8.404 1.00 0.00 C ATOM 21 C SER A 3 -13.890 5.556 8.053 1.00 0.00 C ATOM 22 O SER A 3 -12.955 6.182 8.551 1.00 0.00 O ATOM 23 CB SER A 3 -13.849 3.210 7.184 1.00 0.00 C ATOM 24 OG SER A 3 -12.459 2.987 7.021 1.00 0.00 O ATOM 0 H SER A 3 -15.985 3.120 8.417 1.00 0.00 H new ATOM 0 HA SER A 3 -13.442 3.813 9.206 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.363 2.255 7.296 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.252 3.686 6.290 1.00 0.00 H new ATOM 0 HG SER A 3 -12.308 2.421 6.236 1.00 0.00 H new ATOM 30 N GLY A 4 -14.746 6.096 7.191 1.00 0.00 N ATOM 31 CA GLY A 4 -14.614 7.484 6.787 1.00 0.00 C ATOM 32 C GLY A 4 -14.811 7.674 5.296 1.00 0.00 C ATOM 33 O GLY A 4 -15.936 7.626 4.800 1.00 0.00 O ATOM 0 H GLY A 4 -15.528 5.598 6.765 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.344 8.087 7.327 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.627 7.849 7.070 1.00 0.00 H new ATOM 37 N SER A 5 -13.713 7.893 4.579 1.00 0.00 N ATOM 38 CA SER A 5 -13.770 8.097 3.136 1.00 0.00 C ATOM 39 C SER A 5 -13.663 6.768 2.395 1.00 0.00 C ATOM 40 O SER A 5 -12.759 5.973 2.651 1.00 0.00 O ATOM 41 CB SER A 5 -12.649 9.036 2.688 1.00 0.00 C ATOM 42 OG SER A 5 -11.377 8.447 2.895 1.00 0.00 O ATOM 0 H SER A 5 -12.773 7.934 4.974 1.00 0.00 H new ATOM 0 HA SER A 5 -14.732 8.550 2.895 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.774 9.278 1.633 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.713 9.974 3.240 1.00 0.00 H new ATOM 0 HG SER A 5 -10.678 9.066 2.599 1.00 0.00 H new ATOM 48 N SER A 6 -14.593 6.535 1.474 1.00 0.00 N ATOM 49 CA SER A 6 -14.606 5.301 0.697 1.00 0.00 C ATOM 50 C SER A 6 -13.390 5.224 -0.222 1.00 0.00 C ATOM 51 O SER A 6 -13.384 5.796 -1.311 1.00 0.00 O ATOM 52 CB SER A 6 -15.890 5.208 -0.129 1.00 0.00 C ATOM 53 OG SER A 6 -16.989 4.820 0.677 1.00 0.00 O ATOM 0 H SER A 6 -15.347 7.184 1.248 1.00 0.00 H new ATOM 0 HA SER A 6 -14.567 4.462 1.392 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.098 6.172 -0.593 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.755 4.488 -0.936 1.00 0.00 H new ATOM 0 HG SER A 6 -17.798 4.770 0.125 1.00 0.00 H new ATOM 59 N GLY A 7 -12.361 4.512 0.227 1.00 0.00 N ATOM 60 CA GLY A 7 -11.153 4.373 -0.565 1.00 0.00 C ATOM 61 C GLY A 7 -10.708 2.930 -0.693 1.00 0.00 C ATOM 62 O GLY A 7 -11.065 2.087 0.129 1.00 0.00 O ATOM 0 H GLY A 7 -12.342 4.029 1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.324 4.787 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.354 4.958 -0.109 1.00 0.00 H new ATOM 66 N GLY A 8 -9.925 2.643 -1.730 1.00 0.00 N ATOM 67 CA GLY A 8 -9.445 1.291 -1.945 1.00 0.00 C ATOM 68 C GLY A 8 -8.735 0.727 -0.730 1.00 0.00 C ATOM 69 O GLY A 8 -7.935 1.415 -0.094 1.00 0.00 O ATOM 0 H GLY A 8 -9.615 3.323 -2.424 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -10.286 0.647 -2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.764 1.282 -2.796 1.00 0.00 H new ATOM 73 N HIS A 9 -9.030 -0.527 -0.403 1.00 0.00 N ATOM 74 CA HIS A 9 -8.415 -1.183 0.745 1.00 0.00 C ATOM 75 C HIS A 9 -7.144 -1.920 0.334 1.00 0.00 C ATOM 76 O HIS A 9 -7.186 -2.841 -0.483 1.00 0.00 O ATOM 77 CB HIS A 9 -9.400 -2.159 1.389 1.00 0.00 C ATOM 78 CG HIS A 9 -10.638 -1.501 1.916 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.813 -2.184 2.146 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.879 -0.214 2.260 1.00 0.00 C ATOM 81 CE1 HIS A 9 -12.724 -1.346 2.607 1.00 0.00 C ATOM 82 NE2 HIS A 9 -12.182 -0.144 2.685 1.00 0.00 N ATOM 0 H HIS A 9 -9.691 -1.109 -0.917 1.00 0.00 H new ATOM 0 HA HIS A 9 -8.149 -0.415 1.471 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.684 -2.913 0.655 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.900 -2.681 2.205 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.177 0.605 2.209 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.739 -1.600 2.875 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.655 0.700 3.009 1.00 0.00 H new ATOM 91 N CYS A 10 -6.017 -1.510 0.904 1.00 0.00 N ATOM 92 CA CYS A 10 -4.734 -2.131 0.595 1.00 0.00 C ATOM 93 C CYS A 10 -3.901 -2.316 1.860 1.00 0.00 C ATOM 94 O CYS A 10 -3.927 -1.478 2.761 1.00 0.00 O ATOM 95 CB CYS A 10 -3.963 -1.282 -0.417 1.00 0.00 C ATOM 96 SG CYS A 10 -3.608 0.399 0.148 1.00 0.00 S ATOM 0 H CYS A 10 -5.965 -0.750 1.583 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.928 -3.112 0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.023 -1.781 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.536 -1.229 -1.343 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.617 1.171 -0.126 1.00 0.00 H new ATOM 102 N VAL A 11 -3.165 -3.422 1.921 1.00 0.00 N ATOM 103 CA VAL A 11 -2.325 -3.718 3.075 1.00 0.00 C ATOM 104 C VAL A 11 -0.879 -3.955 2.656 1.00 0.00 C ATOM 105 O VAL A 11 -0.614 -4.555 1.614 1.00 0.00 O ATOM 106 CB VAL A 11 -2.836 -4.955 3.838 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.215 -4.690 4.422 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.860 -6.171 2.924 1.00 0.00 C ATOM 0 H VAL A 11 -3.134 -4.127 1.185 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.372 -2.849 3.732 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.152 -5.161 4.662 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.560 -5.575 4.957 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.163 -3.847 5.111 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.913 -4.458 3.617 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.223 -7.036 3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.521 -5.978 2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.853 -6.371 2.558 1.00 0.00 H new ATOM 118 N ALA A 12 0.054 -3.480 3.474 1.00 0.00 N ATOM 119 CA ALA A 12 1.474 -3.642 3.190 1.00 0.00 C ATOM 120 C ALA A 12 1.838 -5.114 3.033 1.00 0.00 C ATOM 121 O ALA A 12 1.520 -5.937 3.892 1.00 0.00 O ATOM 122 CB ALA A 12 2.309 -3.004 4.291 1.00 0.00 C ATOM 0 H ALA A 12 -0.148 -2.979 4.339 1.00 0.00 H new ATOM 0 HA ALA A 12 1.690 -3.139 2.248 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.368 -3.133 4.066 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.078 -1.941 4.353 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.080 -3.481 5.244 1.00 0.00 H new ATOM 128 N ILE A 13 2.506 -5.439 1.931 1.00 0.00 N ATOM 129 CA ILE A 13 2.913 -6.813 1.662 1.00 0.00 C ATOM 130 C ILE A 13 4.247 -7.131 2.328 1.00 0.00 C ATOM 131 O ILE A 13 4.417 -8.195 2.925 1.00 0.00 O ATOM 132 CB ILE A 13 3.030 -7.080 0.150 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.779 -6.583 -0.576 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.247 -8.563 -0.111 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.786 -6.874 -2.061 1.00 0.00 C ATOM 0 H ILE A 13 2.777 -4.770 1.210 1.00 0.00 H new ATOM 0 HA ILE A 13 2.139 -7.458 2.077 1.00 0.00 H new ATOM 0 HB ILE A 13 3.891 -6.534 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.900 -7.046 -0.127 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.684 -5.508 -0.425 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.328 -8.736 -1.184 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.165 -8.888 0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.404 -9.129 0.285 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.869 -6.494 -2.511 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.645 -6.388 -2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.849 -7.950 -2.221 1.00 0.00 H new ATOM 147 N TYR A 14 5.191 -6.202 2.224 1.00 0.00 N ATOM 148 CA TYR A 14 6.511 -6.383 2.816 1.00 0.00 C ATOM 149 C TYR A 14 6.962 -5.118 3.540 1.00 0.00 C ATOM 150 O TYR A 14 6.528 -4.013 3.212 1.00 0.00 O ATOM 151 CB TYR A 14 7.529 -6.757 1.737 1.00 0.00 C ATOM 152 CG TYR A 14 6.992 -7.724 0.707 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.826 -9.070 1.008 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.649 -7.291 -0.568 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.337 -9.957 0.069 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.157 -8.171 -1.513 1.00 0.00 C ATOM 157 CZ TYR A 14 6.003 -9.503 -1.190 1.00 0.00 C ATOM 158 OH TYR A 14 5.514 -10.383 -2.128 1.00 0.00 O ATOM 0 H TYR A 14 5.066 -5.316 1.735 1.00 0.00 H new ATOM 0 HA TYR A 14 6.447 -7.192 3.543 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.861 -5.850 1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.406 -7.196 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.084 -9.429 1.993 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.769 -6.249 -0.825 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.217 -11.001 0.319 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.894 -7.818 -2.499 1.00 0.00 H new ATOM 0 HH TYR A 14 5.327 -9.902 -2.961 1.00 0.00 H new ATOM 168 N HIS A 15 7.835 -5.289 4.527 1.00 0.00 N ATOM 169 CA HIS A 15 8.347 -4.162 5.298 1.00 0.00 C ATOM 170 C HIS A 15 9.018 -3.139 4.386 1.00 0.00 C ATOM 171 O HIS A 15 9.993 -3.448 3.700 1.00 0.00 O ATOM 172 CB HIS A 15 9.340 -4.648 6.355 1.00 0.00 C ATOM 173 CG HIS A 15 9.537 -3.682 7.482 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.755 -3.478 8.094 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.661 -2.859 8.106 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.620 -2.573 9.048 1.00 0.00 C ATOM 177 NE2 HIS A 15 9.359 -2.182 9.075 1.00 0.00 N ATOM 0 H HIS A 15 8.203 -6.197 4.812 1.00 0.00 H new ATOM 0 HA HIS A 15 7.504 -3.682 5.795 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.991 -5.598 6.759 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.302 -4.838 5.878 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.609 -2.755 7.883 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.407 -2.214 9.695 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.967 -1.489 9.713 1.00 0.00 H new ATOM 186 N PHE A 16 8.488 -1.920 4.382 1.00 0.00 N ATOM 187 CA PHE A 16 9.035 -0.852 3.553 1.00 0.00 C ATOM 188 C PHE A 16 9.361 0.378 4.395 1.00 0.00 C ATOM 189 O PHE A 16 8.592 0.760 5.277 1.00 0.00 O ATOM 190 CB PHE A 16 8.045 -0.479 2.447 1.00 0.00 C ATOM 191 CG PHE A 16 8.505 0.666 1.591 1.00 0.00 C ATOM 192 CD1 PHE A 16 9.333 0.444 0.502 1.00 0.00 C ATOM 193 CD2 PHE A 16 8.111 1.963 1.876 1.00 0.00 C ATOM 194 CE1 PHE A 16 9.759 1.495 -0.288 1.00 0.00 C ATOM 195 CE2 PHE A 16 8.534 3.018 1.089 1.00 0.00 C ATOM 196 CZ PHE A 16 9.359 2.784 0.006 1.00 0.00 C ATOM 0 H PHE A 16 7.681 -1.647 4.943 1.00 0.00 H new ATOM 0 HA PHE A 16 9.957 -1.214 3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.875 -1.350 1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.087 -0.222 2.899 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.649 -0.562 0.268 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.467 2.152 2.722 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.404 1.309 -1.134 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.220 4.025 1.321 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.691 3.607 -0.610 1.00 0.00 H new ATOM 206 N GLU A 17 10.506 0.992 4.116 1.00 0.00 N ATOM 207 CA GLU A 17 10.935 2.177 4.849 1.00 0.00 C ATOM 208 C GLU A 17 11.049 3.381 3.918 1.00 0.00 C ATOM 209 O GLU A 17 11.981 3.476 3.120 1.00 0.00 O ATOM 210 CB GLU A 17 12.278 1.921 5.536 1.00 0.00 C ATOM 211 CG GLU A 17 12.626 2.953 6.596 1.00 0.00 C ATOM 212 CD GLU A 17 14.063 2.844 7.068 1.00 0.00 C ATOM 213 OE1 GLU A 17 14.971 2.853 6.211 1.00 0.00 O ATOM 214 OE2 GLU A 17 14.278 2.749 8.294 1.00 0.00 O ATOM 0 H GLU A 17 11.153 0.689 3.388 1.00 0.00 H new ATOM 0 HA GLU A 17 10.183 2.395 5.607 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.259 0.933 5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.065 1.907 4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.454 3.952 6.195 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.958 2.832 7.448 1.00 0.00 H new ATOM 221 N GLY A 18 10.093 4.298 4.026 1.00 0.00 N ATOM 222 CA GLY A 18 10.104 5.483 3.188 1.00 0.00 C ATOM 223 C GLY A 18 11.237 6.429 3.535 1.00 0.00 C ATOM 224 O GLY A 18 11.095 7.284 4.408 1.00 0.00 O ATOM 0 H GLY A 18 9.311 4.242 4.679 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.191 5.184 2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.153 6.006 3.292 1.00 0.00 H new ATOM 228 N SER A 19 12.365 6.274 2.850 1.00 0.00 N ATOM 229 CA SER A 19 13.530 7.117 3.095 1.00 0.00 C ATOM 230 C SER A 19 13.577 8.277 2.105 1.00 0.00 C ATOM 231 O SER A 19 13.652 9.441 2.499 1.00 0.00 O ATOM 232 CB SER A 19 14.814 6.292 2.993 1.00 0.00 C ATOM 233 OG SER A 19 15.947 7.067 3.344 1.00 0.00 O ATOM 0 H SER A 19 12.497 5.573 2.121 1.00 0.00 H new ATOM 0 HA SER A 19 13.448 7.524 4.103 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.746 5.424 3.649 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.928 5.915 1.977 1.00 0.00 H new ATOM 0 HG SER A 19 16.755 6.517 3.272 1.00 0.00 H new ATOM 239 N SER A 20 13.533 7.951 0.817 1.00 0.00 N ATOM 240 CA SER A 20 13.575 8.964 -0.230 1.00 0.00 C ATOM 241 C SER A 20 12.641 10.125 0.099 1.00 0.00 C ATOM 242 O SER A 20 11.428 9.947 0.206 1.00 0.00 O ATOM 243 CB SER A 20 13.190 8.352 -1.578 1.00 0.00 C ATOM 244 OG SER A 20 13.750 9.087 -2.651 1.00 0.00 O ATOM 0 H SER A 20 13.468 6.993 0.474 1.00 0.00 H new ATOM 0 HA SER A 20 14.594 9.346 -0.290 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.534 7.319 -1.623 1.00 0.00 H new ATOM 0 HB3 SER A 20 12.104 8.332 -1.675 1.00 0.00 H new ATOM 0 HG SER A 20 13.490 8.674 -3.501 1.00 0.00 H new ATOM 250 N GLU A 21 13.216 11.313 0.259 1.00 0.00 N ATOM 251 CA GLU A 21 12.435 12.502 0.577 1.00 0.00 C ATOM 252 C GLU A 21 11.076 12.462 -0.115 1.00 0.00 C ATOM 253 O GLU A 21 10.950 12.831 -1.281 1.00 0.00 O ATOM 254 CB GLU A 21 13.195 13.764 0.161 1.00 0.00 C ATOM 255 CG GLU A 21 12.439 15.051 0.446 1.00 0.00 C ATOM 256 CD GLU A 21 13.279 16.288 0.196 1.00 0.00 C ATOM 257 OE1 GLU A 21 13.742 16.471 -0.949 1.00 0.00 O ATOM 258 OE2 GLU A 21 13.473 17.075 1.147 1.00 0.00 O ATOM 0 H GLU A 21 14.219 11.477 0.174 1.00 0.00 H new ATOM 0 HA GLU A 21 12.273 12.522 1.655 1.00 0.00 H new ATOM 0 HB2 GLU A 21 14.151 13.791 0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 21 13.416 13.710 -0.905 1.00 0.00 H new ATOM 0 HG2 GLU A 21 11.547 15.090 -0.179 1.00 0.00 H new ATOM 0 HG3 GLU A 21 12.102 15.048 1.483 1.00 0.00 H new ATOM 265 N GLY A 22 10.060 12.010 0.615 1.00 0.00 N ATOM 266 CA GLY A 22 8.724 11.928 0.056 1.00 0.00 C ATOM 267 C GLY A 22 8.185 10.511 0.044 1.00 0.00 C ATOM 268 O GLY A 22 7.554 10.086 -0.924 1.00 0.00 O ATOM 0 H GLY A 22 10.139 11.699 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.053 12.564 0.633 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.735 12.318 -0.962 1.00 0.00 H new ATOM 272 N THR A 23 8.437 9.776 1.123 1.00 0.00 N ATOM 273 CA THR A 23 7.976 8.397 1.232 1.00 0.00 C ATOM 274 C THR A 23 7.548 8.072 2.659 1.00 0.00 C ATOM 275 O THR A 23 7.939 8.756 3.605 1.00 0.00 O ATOM 276 CB THR A 23 9.068 7.403 0.796 1.00 0.00 C ATOM 277 OG1 THR A 23 10.325 7.771 1.376 1.00 0.00 O ATOM 278 CG2 THR A 23 9.194 7.367 -0.719 1.00 0.00 C ATOM 0 H THR A 23 8.957 10.112 1.933 1.00 0.00 H new ATOM 0 HA THR A 23 7.119 8.297 0.567 1.00 0.00 H new ATOM 0 HB THR A 23 8.784 6.410 1.144 1.00 0.00 H new ATOM 0 HG1 THR A 23 10.633 8.614 0.982 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.972 6.658 -1.003 1.00 0.00 H new ATOM 0 HG22 THR A 23 8.244 7.058 -1.156 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.457 8.359 -1.086 1.00 0.00 H new ATOM 286 N ILE A 24 6.745 7.024 2.806 1.00 0.00 N ATOM 287 CA ILE A 24 6.266 6.608 4.119 1.00 0.00 C ATOM 288 C ILE A 24 6.585 5.140 4.379 1.00 0.00 C ATOM 289 O ILE A 24 6.556 4.315 3.466 1.00 0.00 O ATOM 290 CB ILE A 24 4.748 6.825 4.259 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.249 6.248 5.585 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.012 6.191 3.089 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.886 6.762 5.994 1.00 0.00 C ATOM 0 H ILE A 24 6.412 6.448 2.033 1.00 0.00 H new ATOM 0 HA ILE A 24 6.782 7.226 4.854 1.00 0.00 H new ATOM 0 HB ILE A 24 4.547 7.896 4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.210 5.161 5.507 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.968 6.486 6.369 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.940 6.353 3.203 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.351 6.644 2.157 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.217 5.121 3.067 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.597 6.310 6.943 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.924 7.846 6.105 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.154 6.501 5.230 1.00 0.00 H new ATOM 305 N SER A 25 6.888 4.819 5.633 1.00 0.00 N ATOM 306 CA SER A 25 7.214 3.450 6.015 1.00 0.00 C ATOM 307 C SER A 25 5.981 2.727 6.549 1.00 0.00 C ATOM 308 O SER A 25 5.183 3.302 7.289 1.00 0.00 O ATOM 309 CB SER A 25 8.321 3.442 7.071 1.00 0.00 C ATOM 310 OG SER A 25 7.957 4.222 8.197 1.00 0.00 O ATOM 0 H SER A 25 6.914 5.489 6.402 1.00 0.00 H new ATOM 0 HA SER A 25 7.566 2.925 5.127 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.522 2.417 7.384 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.243 3.830 6.639 1.00 0.00 H new ATOM 0 HG SER A 25 8.680 4.199 8.858 1.00 0.00 H new ATOM 316 N MET A 26 5.834 1.462 6.169 1.00 0.00 N ATOM 317 CA MET A 26 4.699 0.659 6.610 1.00 0.00 C ATOM 318 C MET A 26 5.168 -0.669 7.197 1.00 0.00 C ATOM 319 O MET A 26 6.353 -0.996 7.145 1.00 0.00 O ATOM 320 CB MET A 26 3.743 0.405 5.444 1.00 0.00 C ATOM 321 CG MET A 26 4.450 0.098 4.134 1.00 0.00 C ATOM 322 SD MET A 26 3.412 0.413 2.693 1.00 0.00 S ATOM 323 CE MET A 26 4.337 -0.436 1.417 1.00 0.00 C ATOM 0 H MET A 26 6.486 0.971 5.557 1.00 0.00 H new ATOM 0 HA MET A 26 4.173 1.214 7.387 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.087 -0.428 5.697 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.108 1.280 5.308 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.355 0.702 4.064 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.762 -0.946 4.130 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.674 -0.675 0.585 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.145 0.206 1.065 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.756 -1.357 1.823 1.00 0.00 H new ATOM 333 N ALA A 27 4.231 -1.428 7.755 1.00 0.00 N ATOM 334 CA ALA A 27 4.549 -2.720 8.349 1.00 0.00 C ATOM 335 C ALA A 27 3.931 -3.861 7.548 1.00 0.00 C ATOM 336 O ALA A 27 2.927 -3.675 6.861 1.00 0.00 O ATOM 337 CB ALA A 27 4.072 -2.769 9.793 1.00 0.00 C ATOM 0 H ALA A 27 3.246 -1.170 7.808 1.00 0.00 H new ATOM 0 HA ALA A 27 5.632 -2.843 8.330 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.316 -3.740 10.224 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.565 -1.983 10.366 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.993 -2.619 9.825 1.00 0.00 H new ATOM 343 N GLU A 28 4.538 -5.040 7.640 1.00 0.00 N ATOM 344 CA GLU A 28 4.047 -6.209 6.921 1.00 0.00 C ATOM 345 C GLU A 28 2.657 -6.604 7.410 1.00 0.00 C ATOM 346 O GLU A 28 2.498 -7.109 8.521 1.00 0.00 O ATOM 347 CB GLU A 28 5.013 -7.384 7.092 1.00 0.00 C ATOM 348 CG GLU A 28 4.926 -8.411 5.975 1.00 0.00 C ATOM 349 CD GLU A 28 6.004 -9.473 6.074 1.00 0.00 C ATOM 350 OE1 GLU A 28 6.433 -9.777 7.207 1.00 0.00 O ATOM 351 OE2 GLU A 28 6.418 -9.998 5.020 1.00 0.00 O ATOM 0 H GLU A 28 5.370 -5.211 8.205 1.00 0.00 H new ATOM 0 HA GLU A 28 3.982 -5.952 5.864 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.032 -7.001 7.143 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.809 -7.876 8.043 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.947 -8.889 6.001 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.008 -7.904 5.013 1.00 0.00 H new ATOM 358 N GLY A 29 1.651 -6.370 6.572 1.00 0.00 N ATOM 359 CA GLY A 29 0.288 -6.707 6.936 1.00 0.00 C ATOM 360 C GLY A 29 -0.404 -5.588 7.689 1.00 0.00 C ATOM 361 O GLY A 29 -1.235 -5.839 8.561 1.00 0.00 O ATOM 0 H GLY A 29 1.757 -5.953 5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.279 -6.939 6.034 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.291 -7.607 7.551 1.00 0.00 H new ATOM 365 N GLU A 30 -0.059 -4.349 7.352 1.00 0.00 N ATOM 366 CA GLU A 30 -0.652 -3.187 8.006 1.00 0.00 C ATOM 367 C GLU A 30 -1.739 -2.568 7.132 1.00 0.00 C ATOM 368 O GLU A 30 -1.591 -2.470 5.914 1.00 0.00 O ATOM 369 CB GLU A 30 0.424 -2.145 8.316 1.00 0.00 C ATOM 370 CG GLU A 30 -0.101 -0.934 9.070 1.00 0.00 C ATOM 371 CD GLU A 30 -0.814 -1.311 10.354 1.00 0.00 C ATOM 372 OE1 GLU A 30 -1.882 -1.954 10.274 1.00 0.00 O ATOM 373 OE2 GLU A 30 -0.304 -0.962 11.439 1.00 0.00 O ATOM 0 H GLU A 30 0.627 -4.124 6.631 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.106 -3.519 8.940 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.214 -2.614 8.903 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.876 -1.813 7.382 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.729 -0.267 9.302 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.785 -0.379 8.428 1.00 0.00 H new ATOM 380 N ASP A 31 -2.831 -2.151 7.764 1.00 0.00 N ATOM 381 CA ASP A 31 -3.944 -1.541 7.046 1.00 0.00 C ATOM 382 C ASP A 31 -3.597 -0.119 6.615 1.00 0.00 C ATOM 383 O ASP A 31 -3.030 0.655 7.388 1.00 0.00 O ATOM 384 CB ASP A 31 -5.199 -1.531 7.920 1.00 0.00 C ATOM 385 CG ASP A 31 -5.531 -2.903 8.472 1.00 0.00 C ATOM 386 OD1 ASP A 31 -4.617 -3.565 9.006 1.00 0.00 O ATOM 387 OD2 ASP A 31 -6.705 -3.315 8.369 1.00 0.00 O ATOM 0 H ASP A 31 -2.969 -2.224 8.772 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.138 -2.135 6.153 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.057 -0.835 8.746 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.043 -1.164 7.335 1.00 0.00 H new ATOM 392 N LEU A 32 -3.942 0.219 5.377 1.00 0.00 N ATOM 393 CA LEU A 32 -3.666 1.548 4.842 1.00 0.00 C ATOM 394 C LEU A 32 -4.858 2.073 4.048 1.00 0.00 C ATOM 395 O LEU A 32 -5.733 1.307 3.643 1.00 0.00 O ATOM 396 CB LEU A 32 -2.422 1.514 3.954 1.00 0.00 C ATOM 397 CG LEU A 32 -1.188 0.836 4.552 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.282 0.309 3.450 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.432 1.804 5.451 1.00 0.00 C ATOM 0 H LEU A 32 -4.413 -0.409 4.725 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.487 2.221 5.681 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.677 1.004 3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.158 2.539 3.693 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.517 -0.009 5.157 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.591 -0.170 3.894 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.827 -0.417 2.847 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.041 1.136 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.443 1.305 5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.114 2.669 4.868 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.083 2.132 6.261 1.00 0.00 H new ATOM 411 N SER A 33 -4.884 3.383 3.827 1.00 0.00 N ATOM 412 CA SER A 33 -5.969 4.011 3.082 1.00 0.00 C ATOM 413 C SER A 33 -5.486 4.486 1.715 1.00 0.00 C ATOM 414 O SER A 33 -4.702 5.431 1.614 1.00 0.00 O ATOM 415 CB SER A 33 -6.543 5.190 3.871 1.00 0.00 C ATOM 416 OG SER A 33 -7.601 4.772 4.715 1.00 0.00 O ATOM 0 H SER A 33 -4.166 4.030 4.153 1.00 0.00 H new ATOM 0 HA SER A 33 -6.752 3.267 2.933 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.756 5.649 4.469 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.904 5.952 3.181 1.00 0.00 H new ATOM 0 HG SER A 33 -7.949 5.543 5.209 1.00 0.00 H new ATOM 422 N LEU A 34 -5.959 3.825 0.664 1.00 0.00 N ATOM 423 CA LEU A 34 -5.577 4.178 -0.698 1.00 0.00 C ATOM 424 C LEU A 34 -6.075 5.574 -1.059 1.00 0.00 C ATOM 425 O LEU A 34 -7.276 5.839 -1.043 1.00 0.00 O ATOM 426 CB LEU A 34 -6.135 3.154 -1.688 1.00 0.00 C ATOM 427 CG LEU A 34 -5.329 2.954 -2.972 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.015 4.293 -3.619 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.048 2.185 -2.684 1.00 0.00 C ATOM 0 H LEU A 34 -6.608 3.041 0.730 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.489 4.174 -0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.215 2.193 -1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.146 3.456 -1.961 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.931 2.370 -3.668 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.441 4.131 -4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.945 4.807 -3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.433 4.903 -2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.488 2.052 -3.609 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.442 2.742 -1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.296 1.209 -2.267 1.00 0.00 H new ATOM 441 N MET A 35 -5.142 6.463 -1.386 1.00 0.00 N ATOM 442 CA MET A 35 -5.487 7.831 -1.754 1.00 0.00 C ATOM 443 C MET A 35 -5.145 8.104 -3.216 1.00 0.00 C ATOM 444 O MET A 35 -6.034 8.266 -4.051 1.00 0.00 O ATOM 445 CB MET A 35 -4.754 8.826 -0.852 1.00 0.00 C ATOM 446 CG MET A 35 -5.239 8.813 0.588 1.00 0.00 C ATOM 447 SD MET A 35 -6.857 9.585 0.782 1.00 0.00 S ATOM 448 CE MET A 35 -6.390 11.301 0.990 1.00 0.00 C ATOM 0 H MET A 35 -4.142 6.260 -1.404 1.00 0.00 H new ATOM 0 HA MET A 35 -6.562 7.956 -1.621 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.687 8.602 -0.869 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.876 9.830 -1.259 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.287 7.783 0.942 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.515 9.332 1.216 1.00 0.00 H new ATOM 0 HE1 MET A 35 -7.285 11.908 1.122 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.752 11.400 1.868 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.848 11.640 0.107 1.00 0.00 H new ATOM 458 N GLU A 36 -3.851 8.153 -3.516 1.00 0.00 N ATOM 459 CA GLU A 36 -3.392 8.407 -4.877 1.00 0.00 C ATOM 460 C GLU A 36 -3.048 7.102 -5.588 1.00 0.00 C ATOM 461 O GLU A 36 -2.144 6.377 -5.172 1.00 0.00 O ATOM 462 CB GLU A 36 -2.173 9.331 -4.864 1.00 0.00 C ATOM 463 CG GLU A 36 -2.483 10.743 -4.396 1.00 0.00 C ATOM 464 CD GLU A 36 -1.485 11.761 -4.912 1.00 0.00 C ATOM 465 OE1 GLU A 36 -0.991 11.585 -6.045 1.00 0.00 O ATOM 466 OE2 GLU A 36 -1.198 12.734 -4.183 1.00 0.00 O ATOM 0 H GLU A 36 -3.103 8.020 -2.836 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.202 8.894 -5.421 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.410 8.902 -4.215 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.750 9.375 -5.868 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.484 11.020 -4.728 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.490 10.767 -3.306 1.00 0.00 H new ATOM 473 N GLU A 37 -3.775 6.810 -6.661 1.00 0.00 N ATOM 474 CA GLU A 37 -3.547 5.591 -7.429 1.00 0.00 C ATOM 475 C GLU A 37 -2.268 5.698 -8.254 1.00 0.00 C ATOM 476 O GLU A 37 -1.743 6.792 -8.465 1.00 0.00 O ATOM 477 CB GLU A 37 -4.738 5.310 -8.348 1.00 0.00 C ATOM 478 CG GLU A 37 -5.793 4.414 -7.722 1.00 0.00 C ATOM 479 CD GLU A 37 -7.060 4.335 -8.552 1.00 0.00 C ATOM 480 OE1 GLU A 37 -7.798 5.342 -8.604 1.00 0.00 O ATOM 481 OE2 GLU A 37 -7.313 3.268 -9.149 1.00 0.00 O ATOM 0 H GLU A 37 -4.526 7.400 -7.019 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.437 4.765 -6.726 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.199 6.256 -8.631 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.376 4.845 -9.265 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.384 3.412 -7.595 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.037 4.787 -6.728 1.00 0.00 H new ATOM 488 N ASP A 38 -1.772 4.557 -8.717 1.00 0.00 N ATOM 489 CA ASP A 38 -0.555 4.521 -9.519 1.00 0.00 C ATOM 490 C ASP A 38 -0.864 4.120 -10.958 1.00 0.00 C ATOM 491 O ASP A 38 -1.429 3.055 -11.210 1.00 0.00 O ATOM 492 CB ASP A 38 0.454 3.547 -8.911 1.00 0.00 C ATOM 493 CG ASP A 38 0.309 2.142 -9.464 1.00 0.00 C ATOM 494 OD1 ASP A 38 -0.583 1.408 -8.992 1.00 0.00 O ATOM 495 OD2 ASP A 38 1.088 1.779 -10.370 1.00 0.00 O ATOM 0 H ASP A 38 -2.194 3.643 -8.551 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.124 5.522 -9.524 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.464 3.908 -9.104 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.325 3.523 -7.829 1.00 0.00 H new ATOM 500 N LYS A 39 -0.491 4.980 -11.900 1.00 0.00 N ATOM 501 CA LYS A 39 -0.727 4.717 -13.314 1.00 0.00 C ATOM 502 C LYS A 39 0.580 4.409 -14.037 1.00 0.00 C ATOM 503 O LYS A 39 1.292 5.316 -14.466 1.00 0.00 O ATOM 504 CB LYS A 39 -1.414 5.917 -13.970 1.00 0.00 C ATOM 505 CG LYS A 39 -2.826 6.160 -13.466 1.00 0.00 C ATOM 506 CD LYS A 39 -3.785 5.087 -13.954 1.00 0.00 C ATOM 507 CE LYS A 39 -4.250 5.359 -15.376 1.00 0.00 C ATOM 508 NZ LYS A 39 -5.280 4.380 -15.820 1.00 0.00 N ATOM 0 H LYS A 39 -0.023 5.866 -11.709 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.378 3.846 -13.391 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.815 6.810 -13.792 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.444 5.763 -15.049 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.826 6.181 -12.376 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.170 7.138 -13.803 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.296 4.114 -13.910 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.649 5.040 -13.290 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.658 6.368 -15.438 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.395 5.318 -16.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.571 4.600 -16.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.883 3.419 -15.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.106 4.436 -15.191 1.00 0.00 H new ATOM 522 N GLY A 40 0.890 3.123 -14.168 1.00 0.00 N ATOM 523 CA GLY A 40 2.111 2.719 -14.841 1.00 0.00 C ATOM 524 C GLY A 40 3.348 3.327 -14.211 1.00 0.00 C ATOM 525 O GLY A 40 4.402 3.404 -14.843 1.00 0.00 O ATOM 0 H GLY A 40 0.318 2.354 -13.820 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.192 1.632 -14.818 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.059 3.013 -15.889 1.00 0.00 H new ATOM 529 N ASP A 41 3.221 3.763 -12.962 1.00 0.00 N ATOM 530 CA ASP A 41 4.338 4.368 -12.246 1.00 0.00 C ATOM 531 C ASP A 41 4.830 3.451 -11.131 1.00 0.00 C ATOM 532 O ASP A 41 6.032 3.333 -10.896 1.00 0.00 O ATOM 533 CB ASP A 41 3.925 5.721 -11.664 1.00 0.00 C ATOM 534 CG ASP A 41 3.640 6.751 -12.740 1.00 0.00 C ATOM 535 OD1 ASP A 41 4.459 6.875 -13.674 1.00 0.00 O ATOM 536 OD2 ASP A 41 2.597 7.433 -12.648 1.00 0.00 O ATOM 0 H ASP A 41 2.356 3.709 -12.425 1.00 0.00 H new ATOM 0 HA ASP A 41 5.153 4.518 -12.955 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.037 5.591 -11.045 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.717 6.090 -11.012 1.00 0.00 H new ATOM 541 N GLY A 42 3.892 2.803 -10.446 1.00 0.00 N ATOM 542 CA GLY A 42 4.250 1.906 -9.364 1.00 0.00 C ATOM 543 C GLY A 42 4.314 2.610 -8.023 1.00 0.00 C ATOM 544 O GLY A 42 4.832 2.062 -7.051 1.00 0.00 O ATOM 0 H GLY A 42 2.891 2.884 -10.622 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.522 1.097 -9.311 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.217 1.451 -9.578 1.00 0.00 H new ATOM 548 N TRP A 43 3.786 3.828 -7.972 1.00 0.00 N ATOM 549 CA TRP A 43 3.786 4.609 -6.740 1.00 0.00 C ATOM 550 C TRP A 43 2.363 4.941 -6.305 1.00 0.00 C ATOM 551 O TRP A 43 1.579 5.494 -7.078 1.00 0.00 O ATOM 552 CB TRP A 43 4.588 5.898 -6.930 1.00 0.00 C ATOM 553 CG TRP A 43 6.060 5.664 -7.089 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.784 5.752 -8.244 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.986 5.301 -6.059 1.00 0.00 C ATOM 556 NE1 TRP A 43 8.104 5.465 -7.994 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.254 5.187 -6.661 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.868 5.064 -4.687 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.394 4.844 -5.938 1.00 0.00 C ATOM 560 CZ3 TRP A 43 8.000 4.724 -3.970 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.249 4.618 -4.596 1.00 0.00 C ATOM 0 H TRP A 43 3.353 4.296 -8.768 1.00 0.00 H new ATOM 0 HA TRP A 43 4.254 4.009 -5.959 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.214 6.424 -7.808 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.422 6.551 -6.073 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.378 6.009 -9.211 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.851 5.460 -8.688 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.910 5.145 -4.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.357 4.759 -6.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.920 4.537 -2.909 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.115 4.353 -4.008 1.00 0.00 H new ATOM 572 N THR A 44 2.033 4.600 -5.063 1.00 0.00 N ATOM 573 CA THR A 44 0.704 4.861 -4.527 1.00 0.00 C ATOM 574 C THR A 44 0.784 5.498 -3.144 1.00 0.00 C ATOM 575 O THR A 44 1.507 5.019 -2.271 1.00 0.00 O ATOM 576 CB THR A 44 -0.129 3.568 -4.436 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.375 3.050 -5.748 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.452 3.825 -3.730 1.00 0.00 C ATOM 0 H THR A 44 2.669 4.142 -4.410 1.00 0.00 H new ATOM 0 HA THR A 44 0.216 5.552 -5.215 1.00 0.00 H new ATOM 0 HB THR A 44 0.437 2.837 -3.858 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.903 2.227 -5.681 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.023 2.898 -3.678 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.261 4.191 -2.721 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.022 4.571 -4.285 1.00 0.00 H new ATOM 586 N ARG A 45 0.037 6.581 -2.953 1.00 0.00 N ATOM 587 CA ARG A 45 0.025 7.284 -1.676 1.00 0.00 C ATOM 588 C ARG A 45 -1.080 6.748 -0.770 1.00 0.00 C ATOM 589 O ARG A 45 -2.266 6.913 -1.056 1.00 0.00 O ATOM 590 CB ARG A 45 -0.167 8.785 -1.898 1.00 0.00 C ATOM 591 CG ARG A 45 0.090 9.623 -0.656 1.00 0.00 C ATOM 592 CD ARG A 45 0.352 11.078 -1.010 1.00 0.00 C ATOM 593 NE ARG A 45 0.999 11.799 0.083 1.00 0.00 N ATOM 594 CZ ARG A 45 1.518 13.015 -0.044 1.00 0.00 C ATOM 595 NH1 ARG A 45 1.466 13.643 -1.210 1.00 0.00 N ATOM 596 NH2 ARG A 45 2.091 13.606 0.997 1.00 0.00 N ATOM 0 H ARG A 45 -0.567 6.990 -3.666 1.00 0.00 H new ATOM 0 HA ARG A 45 0.985 7.115 -1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.502 9.114 -2.693 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.185 8.965 -2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.769 9.559 0.012 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.945 9.220 -0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.981 11.127 -1.899 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.590 11.566 -1.259 1.00 0.00 H new ATOM 0 HE ARG A 45 1.055 11.344 0.994 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.027 13.193 -2.013 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.865 14.577 -1.305 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.133 13.126 1.896 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.489 14.540 0.898 1.00 0.00 H new ATOM 610 N VAL A 46 -0.683 6.104 0.323 1.00 0.00 N ATOM 611 CA VAL A 46 -1.639 5.544 1.271 1.00 0.00 C ATOM 612 C VAL A 46 -1.519 6.216 2.634 1.00 0.00 C ATOM 613 O VAL A 46 -0.420 6.546 3.080 1.00 0.00 O ATOM 614 CB VAL A 46 -1.438 4.026 1.439 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.475 3.329 0.088 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.130 3.739 2.161 1.00 0.00 C ATOM 0 H VAL A 46 0.295 5.957 0.574 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.634 5.729 0.865 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.255 3.634 2.045 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.331 2.258 0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.440 3.507 -0.387 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.680 3.722 -0.546 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.004 2.662 2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.701 4.144 1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.148 4.205 3.146 1.00 0.00 H new ATOM 626 N ARG A 47 -2.657 6.415 3.291 1.00 0.00 N ATOM 627 CA ARG A 47 -2.680 7.049 4.604 1.00 0.00 C ATOM 628 C ARG A 47 -2.719 6.001 5.712 1.00 0.00 C ATOM 629 O ARG A 47 -3.252 4.907 5.527 1.00 0.00 O ATOM 630 CB ARG A 47 -3.889 7.979 4.724 1.00 0.00 C ATOM 631 CG ARG A 47 -3.990 8.677 6.070 1.00 0.00 C ATOM 632 CD ARG A 47 -5.409 9.146 6.350 1.00 0.00 C ATOM 633 NE ARG A 47 -5.645 10.500 5.855 1.00 0.00 N ATOM 634 CZ ARG A 47 -5.194 11.593 6.462 1.00 0.00 C ATOM 635 NH1 ARG A 47 -4.487 11.491 7.579 1.00 0.00 N ATOM 636 NH2 ARG A 47 -5.450 12.790 5.950 1.00 0.00 N ATOM 0 H ARG A 47 -3.575 6.147 2.936 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.768 7.635 4.713 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.837 8.732 3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.798 7.402 4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.668 7.997 6.859 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.313 9.531 6.090 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.116 8.461 5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.596 9.114 7.423 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.185 10.613 4.997 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.288 10.572 7.974 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.142 12.331 8.043 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.993 12.871 5.090 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.104 13.629 6.416 1.00 0.00 H new ATOM 650 N ARG A 48 -2.151 6.344 6.864 1.00 0.00 N ATOM 651 CA ARG A 48 -2.119 5.433 8.001 1.00 0.00 C ATOM 652 C ARG A 48 -3.371 5.591 8.860 1.00 0.00 C ATOM 653 O ARG A 48 -4.265 6.372 8.535 1.00 0.00 O ATOM 654 CB ARG A 48 -0.871 5.685 8.849 1.00 0.00 C ATOM 655 CG ARG A 48 0.348 4.905 8.386 1.00 0.00 C ATOM 656 CD ARG A 48 1.608 5.359 9.107 1.00 0.00 C ATOM 657 NE ARG A 48 1.830 4.611 10.342 1.00 0.00 N ATOM 658 CZ ARG A 48 2.412 3.418 10.385 1.00 0.00 C ATOM 659 NH1 ARG A 48 2.829 2.840 9.266 1.00 0.00 N ATOM 660 NH2 ARG A 48 2.579 2.801 11.547 1.00 0.00 N ATOM 0 H ARG A 48 -1.707 7.246 7.034 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.089 4.413 7.617 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.639 6.750 8.831 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.087 5.424 9.885 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.189 3.841 8.563 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.476 5.033 7.311 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.468 5.235 8.448 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.532 6.422 9.335 1.00 0.00 H new ATOM 0 HE ARG A 48 1.521 5.028 11.220 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.703 3.312 8.371 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.276 1.924 9.301 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.260 3.243 12.409 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.026 1.885 11.578 1.00 0.00 H new ATOM 674 N LYS A 49 -3.427 4.844 9.957 1.00 0.00 N ATOM 675 CA LYS A 49 -4.568 4.901 10.864 1.00 0.00 C ATOM 676 C LYS A 49 -4.554 6.192 11.675 1.00 0.00 C ATOM 677 O LYS A 49 -5.606 6.722 12.032 1.00 0.00 O ATOM 678 CB LYS A 49 -4.558 3.694 11.805 1.00 0.00 C ATOM 679 CG LYS A 49 -5.928 3.344 12.360 1.00 0.00 C ATOM 680 CD LYS A 49 -5.982 1.904 12.843 1.00 0.00 C ATOM 681 CE LYS A 49 -6.185 0.936 11.687 1.00 0.00 C ATOM 682 NZ LYS A 49 -6.486 -0.442 12.165 1.00 0.00 N ATOM 0 H LYS A 49 -2.696 4.192 10.240 1.00 0.00 H new ATOM 0 HA LYS A 49 -5.478 4.879 10.265 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.160 2.831 11.271 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.880 3.896 12.634 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.170 4.015 13.184 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.684 3.499 11.590 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.057 1.659 13.366 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.794 1.790 13.561 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.002 1.289 11.057 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.289 0.918 11.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.618 -1.072 11.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.696 -0.788 12.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.355 -0.429 12.736 1.00 0.00 H new ATOM 696 N GLU A 50 -3.357 6.694 11.961 1.00 0.00 N ATOM 697 CA GLU A 50 -3.209 7.924 12.730 1.00 0.00 C ATOM 698 C GLU A 50 -3.137 9.137 11.807 1.00 0.00 C ATOM 699 O GLU A 50 -3.907 10.086 11.950 1.00 0.00 O ATOM 700 CB GLU A 50 -1.953 7.859 13.602 1.00 0.00 C ATOM 701 CG GLU A 50 -1.311 9.214 13.848 1.00 0.00 C ATOM 702 CD GLU A 50 -0.576 9.279 15.172 1.00 0.00 C ATOM 703 OE1 GLU A 50 -1.055 8.663 16.147 1.00 0.00 O ATOM 704 OE2 GLU A 50 0.478 9.946 15.234 1.00 0.00 O ATOM 0 H GLU A 50 -2.476 6.268 11.672 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.084 8.028 13.372 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.210 7.409 14.561 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -1.225 7.202 13.126 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -0.615 9.434 13.039 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.080 9.986 13.825 1.00 0.00 H new ATOM 711 N GLY A 51 -2.206 9.099 10.859 1.00 0.00 N ATOM 712 CA GLY A 51 -2.050 10.200 9.927 1.00 0.00 C ATOM 713 C GLY A 51 -0.691 10.203 9.255 1.00 0.00 C ATOM 714 O GLY A 51 0.118 11.102 9.478 1.00 0.00 O ATOM 0 H GLY A 51 -1.557 8.325 10.720 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -2.828 10.141 9.166 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.192 11.142 10.456 1.00 0.00 H new ATOM 718 N GLY A 52 -0.439 9.191 8.429 1.00 0.00 N ATOM 719 CA GLY A 52 0.833 9.099 7.736 1.00 0.00 C ATOM 720 C GLY A 52 0.670 8.750 6.270 1.00 0.00 C ATOM 721 O GLY A 52 0.388 7.603 5.926 1.00 0.00 O ATOM 0 H GLY A 52 -1.093 8.434 8.228 1.00 0.00 H new ATOM 0 HA2 GLY A 52 1.361 10.049 7.824 1.00 0.00 H new ATOM 0 HA3 GLY A 52 1.453 8.344 8.219 1.00 0.00 H new ATOM 725 N GLU A 53 0.847 9.743 5.404 1.00 0.00 N ATOM 726 CA GLU A 53 0.716 9.535 3.966 1.00 0.00 C ATOM 727 C GLU A 53 2.062 9.704 3.267 1.00 0.00 C ATOM 728 O GLU A 53 2.875 10.542 3.655 1.00 0.00 O ATOM 729 CB GLU A 53 -0.303 10.513 3.378 1.00 0.00 C ATOM 730 CG GLU A 53 0.058 11.973 3.596 1.00 0.00 C ATOM 731 CD GLU A 53 -0.145 12.416 5.032 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.245 12.183 5.575 1.00 0.00 O ATOM 733 OE2 GLU A 53 0.797 12.996 5.612 1.00 0.00 O ATOM 0 H GLU A 53 1.081 10.699 5.673 1.00 0.00 H new ATOM 0 HA GLU A 53 0.367 8.516 3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.397 10.327 2.308 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.279 10.319 3.823 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.099 12.132 3.314 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.549 12.596 2.938 1.00 0.00 H new ATOM 740 N GLY A 54 2.289 8.900 2.233 1.00 0.00 N ATOM 741 CA GLY A 54 3.537 8.974 1.496 1.00 0.00 C ATOM 742 C GLY A 54 3.550 8.065 0.283 1.00 0.00 C ATOM 743 O GLY A 54 2.825 7.071 0.237 1.00 0.00 O ATOM 0 H GLY A 54 1.631 8.199 1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.706 10.002 1.177 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.362 8.705 2.156 1.00 0.00 H new ATOM 747 N TYR A 55 4.373 8.406 -0.702 1.00 0.00 N ATOM 748 CA TYR A 55 4.474 7.615 -1.923 1.00 0.00 C ATOM 749 C TYR A 55 5.158 6.279 -1.651 1.00 0.00 C ATOM 750 O TYR A 55 6.374 6.217 -1.468 1.00 0.00 O ATOM 751 CB TYR A 55 5.245 8.388 -2.994 1.00 0.00 C ATOM 752 CG TYR A 55 4.465 9.537 -3.592 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.331 9.306 -4.361 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.862 10.853 -3.388 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.616 10.352 -4.910 1.00 0.00 C ATOM 756 CE2 TYR A 55 4.152 11.905 -3.932 1.00 0.00 C ATOM 757 CZ TYR A 55 3.029 11.650 -4.693 1.00 0.00 C ATOM 758 OH TYR A 55 2.320 12.696 -5.237 1.00 0.00 O ATOM 0 H TYR A 55 4.980 9.225 -0.679 1.00 0.00 H new ATOM 0 HA TYR A 55 3.464 7.418 -2.283 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.167 8.774 -2.559 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.531 7.701 -3.790 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.003 8.291 -4.532 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.741 11.056 -2.794 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.738 10.155 -5.506 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.474 12.922 -3.763 1.00 0.00 H new ATOM 0 HH TYR A 55 2.744 13.544 -4.987 1.00 0.00 H new ATOM 768 N VAL A 56 4.368 5.211 -1.628 1.00 0.00 N ATOM 769 CA VAL A 56 4.896 3.874 -1.381 1.00 0.00 C ATOM 770 C VAL A 56 4.876 3.032 -2.652 1.00 0.00 C ATOM 771 O VAL A 56 4.070 3.248 -3.557 1.00 0.00 O ATOM 772 CB VAL A 56 4.095 3.148 -0.284 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.368 3.770 1.077 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.608 3.177 -0.603 1.00 0.00 C ATOM 0 H VAL A 56 3.360 5.245 -1.777 1.00 0.00 H new ATOM 0 HA VAL A 56 5.926 3.997 -1.047 1.00 0.00 H new ATOM 0 HB VAL A 56 4.417 2.107 -0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.793 3.244 1.839 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.431 3.693 1.306 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.076 4.820 1.062 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.057 2.660 0.182 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.269 4.211 -0.663 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.431 2.681 -1.557 1.00 0.00 H new ATOM 784 N PRO A 57 5.783 2.047 -2.723 1.00 0.00 N ATOM 785 CA PRO A 57 5.890 1.151 -3.878 1.00 0.00 C ATOM 786 C PRO A 57 4.703 0.199 -3.984 1.00 0.00 C ATOM 787 O PRO A 57 4.454 -0.602 -3.082 1.00 0.00 O ATOM 788 CB PRO A 57 7.178 0.371 -3.605 1.00 0.00 C ATOM 789 CG PRO A 57 7.337 0.410 -2.124 1.00 0.00 C ATOM 790 CD PRO A 57 6.775 1.732 -1.681 1.00 0.00 C ATOM 0 HA PRO A 57 5.900 1.700 -4.820 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.105 -0.654 -3.969 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.031 0.827 -4.107 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.806 -0.417 -1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.386 0.318 -1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.315 1.663 -0.695 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.549 2.497 -1.618 1.00 0.00 H new ATOM 798 N THR A 58 3.974 0.290 -5.092 1.00 0.00 N ATOM 799 CA THR A 58 2.814 -0.563 -5.315 1.00 0.00 C ATOM 800 C THR A 58 3.162 -2.032 -5.103 1.00 0.00 C ATOM 801 O THR A 58 2.361 -2.798 -4.568 1.00 0.00 O ATOM 802 CB THR A 58 2.248 -0.381 -6.737 1.00 0.00 C ATOM 803 OG1 THR A 58 2.203 1.010 -7.072 1.00 0.00 O ATOM 804 CG2 THR A 58 0.854 -0.979 -6.845 1.00 0.00 C ATOM 0 H THR A 58 4.167 0.946 -5.849 1.00 0.00 H new ATOM 0 HA THR A 58 2.058 -0.264 -4.589 1.00 0.00 H new ATOM 0 HB THR A 58 2.904 -0.901 -7.435 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.290 1.346 -6.952 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.475 -0.838 -7.857 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.896 -2.044 -6.618 1.00 0.00 H new ATOM 0 HG23 THR A 58 0.190 -0.483 -6.137 1.00 0.00 H new ATOM 812 N SER A 59 4.361 -2.418 -5.526 1.00 0.00 N ATOM 813 CA SER A 59 4.814 -3.797 -5.385 1.00 0.00 C ATOM 814 C SER A 59 4.651 -4.278 -3.946 1.00 0.00 C ATOM 815 O SER A 59 4.541 -5.477 -3.689 1.00 0.00 O ATOM 816 CB SER A 59 6.278 -3.922 -5.813 1.00 0.00 C ATOM 817 OG SER A 59 6.775 -5.223 -5.555 1.00 0.00 O ATOM 0 H SER A 59 5.037 -1.795 -5.969 1.00 0.00 H new ATOM 0 HA SER A 59 4.199 -4.423 -6.031 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.370 -3.698 -6.876 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.880 -3.187 -5.279 1.00 0.00 H new ATOM 0 HG SER A 59 7.711 -5.278 -5.839 1.00 0.00 H new ATOM 823 N TYR A 60 4.636 -3.334 -3.012 1.00 0.00 N ATOM 824 CA TYR A 60 4.488 -3.660 -1.598 1.00 0.00 C ATOM 825 C TYR A 60 3.077 -3.347 -1.111 1.00 0.00 C ATOM 826 O TYR A 60 2.866 -3.039 0.062 1.00 0.00 O ATOM 827 CB TYR A 60 5.510 -2.884 -0.765 1.00 0.00 C ATOM 828 CG TYR A 60 6.935 -3.349 -0.968 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.503 -3.381 -2.235 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.712 -3.759 0.109 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.803 -3.806 -2.425 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.014 -4.184 -0.072 1.00 0.00 C ATOM 833 CZ TYR A 60 9.555 -4.206 -1.340 1.00 0.00 C ATOM 834 OH TYR A 60 10.851 -4.630 -1.524 1.00 0.00 O ATOM 0 H TYR A 60 4.724 -2.337 -3.208 1.00 0.00 H new ATOM 0 HA TYR A 60 4.666 -4.729 -1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.443 -1.826 -1.017 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.253 -2.978 0.290 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.917 -3.068 -3.087 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.291 -3.745 1.104 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.229 -3.825 -3.417 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.605 -4.498 0.776 1.00 0.00 H new ATOM 0 HH TYR A 60 11.241 -4.875 -0.659 1.00 0.00 H new ATOM 844 N LEU A 61 2.113 -3.430 -2.022 1.00 0.00 N ATOM 845 CA LEU A 61 0.719 -3.157 -1.687 1.00 0.00 C ATOM 846 C LEU A 61 -0.198 -4.236 -2.254 1.00 0.00 C ATOM 847 O LEU A 61 -0.273 -4.425 -3.468 1.00 0.00 O ATOM 848 CB LEU A 61 0.305 -1.785 -2.223 1.00 0.00 C ATOM 849 CG LEU A 61 1.056 -0.585 -1.647 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.555 0.708 -2.271 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.910 -0.540 -0.133 1.00 0.00 C ATOM 0 H LEU A 61 2.271 -3.684 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 61 0.624 -3.160 -0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.436 -1.785 -3.305 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.759 -1.648 -2.031 1.00 0.00 H new ATOM 0 HG LEU A 61 2.114 -0.694 -1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.101 1.551 -1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.713 0.677 -3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.509 0.824 -2.063 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.451 0.321 0.259 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.145 -0.455 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.319 -1.453 0.299 1.00 0.00 H new ATOM 863 N ARG A 62 -0.896 -4.938 -1.367 1.00 0.00 N ATOM 864 CA ARG A 62 -1.809 -5.997 -1.780 1.00 0.00 C ATOM 865 C ARG A 62 -3.247 -5.652 -1.402 1.00 0.00 C ATOM 866 O ARG A 62 -3.630 -5.732 -0.235 1.00 0.00 O ATOM 867 CB ARG A 62 -1.407 -7.325 -1.137 1.00 0.00 C ATOM 868 CG ARG A 62 -2.400 -8.448 -1.388 1.00 0.00 C ATOM 869 CD ARG A 62 -1.843 -9.793 -0.948 1.00 0.00 C ATOM 870 NE ARG A 62 -2.145 -10.080 0.452 1.00 0.00 N ATOM 871 CZ ARG A 62 -1.422 -9.623 1.468 1.00 0.00 C ATOM 872 NH1 ARG A 62 -0.360 -8.862 1.241 1.00 0.00 N ATOM 873 NH2 ARG A 62 -1.761 -9.927 2.714 1.00 0.00 N ATOM 0 H ARG A 62 -0.847 -4.793 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.749 -6.093 -2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.430 -7.623 -1.519 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.299 -7.181 -0.062 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.326 -8.243 -0.851 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.648 -8.485 -2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -2.258 -10.580 -1.577 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -0.763 -9.804 -1.095 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.955 -10.663 0.661 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -0.097 -8.626 0.284 1.00 0.00 H new ATOM 0 HH12 ARG A 62 0.193 -8.512 2.023 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.577 -10.512 2.892 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -1.205 -9.576 3.494 1.00 0.00 H new ATOM 887 N VAL A 63 -4.039 -5.267 -2.398 1.00 0.00 N ATOM 888 CA VAL A 63 -5.435 -4.911 -2.171 1.00 0.00 C ATOM 889 C VAL A 63 -6.144 -5.971 -1.337 1.00 0.00 C ATOM 890 O VAL A 63 -6.261 -7.126 -1.747 1.00 0.00 O ATOM 891 CB VAL A 63 -6.191 -4.729 -3.501 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.654 -4.405 -3.243 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.536 -3.644 -4.342 1.00 0.00 C ATOM 0 H VAL A 63 -3.738 -5.194 -3.370 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.436 -3.966 -1.628 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.144 -5.665 -4.057 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.172 -4.280 -4.194 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.114 -5.220 -2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.726 -3.483 -2.666 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -6.083 -3.529 -5.278 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.550 -2.701 -3.795 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.504 -3.923 -4.557 1.00 0.00 H new ATOM 903 N THR A 64 -6.618 -5.571 -0.161 1.00 0.00 N ATOM 904 CA THR A 64 -7.316 -6.486 0.733 1.00 0.00 C ATOM 905 C THR A 64 -8.827 -6.360 0.579 1.00 0.00 C ATOM 906 O THR A 64 -9.377 -5.260 0.637 1.00 0.00 O ATOM 907 CB THR A 64 -6.938 -6.231 2.205 1.00 0.00 C ATOM 908 OG1 THR A 64 -7.655 -7.131 3.058 1.00 0.00 O ATOM 909 CG2 THR A 64 -7.246 -4.795 2.602 1.00 0.00 C ATOM 0 H THR A 64 -6.531 -4.619 0.194 1.00 0.00 H new ATOM 0 HA THR A 64 -7.008 -7.494 0.456 1.00 0.00 H new ATOM 0 HB THR A 64 -5.867 -6.400 2.317 1.00 0.00 H new ATOM 0 HG1 THR A 64 -7.408 -6.964 3.991 1.00 0.00 H new ATOM 0 HG21 THR A 64 -6.971 -4.639 3.645 1.00 0.00 H new ATOM 0 HG22 THR A 64 -6.677 -4.113 1.971 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.311 -4.603 2.475 1.00 0.00 H new ATOM 917 N SER A 65 -9.494 -7.493 0.384 1.00 0.00 N ATOM 918 CA SER A 65 -10.943 -7.509 0.218 1.00 0.00 C ATOM 919 C SER A 65 -11.588 -8.508 1.173 1.00 0.00 C ATOM 920 O SER A 65 -11.528 -9.718 0.957 1.00 0.00 O ATOM 921 CB SER A 65 -11.308 -7.856 -1.226 1.00 0.00 C ATOM 922 OG SER A 65 -12.712 -7.973 -1.383 1.00 0.00 O ATOM 0 H SER A 65 -9.054 -8.412 0.337 1.00 0.00 H new ATOM 0 HA SER A 65 -11.322 -6.514 0.451 1.00 0.00 H new ATOM 0 HB2 SER A 65 -10.927 -7.085 -1.896 1.00 0.00 H new ATOM 0 HB3 SER A 65 -10.828 -8.792 -1.511 1.00 0.00 H new ATOM 0 HG SER A 65 -12.920 -8.194 -2.315 1.00 0.00 H new ATOM 928 N GLY A 66 -12.206 -7.993 2.231 1.00 0.00 N ATOM 929 CA GLY A 66 -12.854 -8.853 3.204 1.00 0.00 C ATOM 930 C GLY A 66 -12.328 -8.637 4.610 1.00 0.00 C ATOM 931 O GLY A 66 -11.424 -7.834 4.841 1.00 0.00 O ATOM 0 H GLY A 66 -12.270 -6.995 2.432 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -13.928 -8.669 3.189 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -12.705 -9.895 2.920 1.00 0.00 H new ATOM 935 N PRO A 67 -12.903 -9.365 5.579 1.00 0.00 N ATOM 936 CA PRO A 67 -12.504 -9.266 6.986 1.00 0.00 C ATOM 937 C PRO A 67 -11.117 -9.847 7.237 1.00 0.00 C ATOM 938 O PRO A 67 -10.433 -9.459 8.184 1.00 0.00 O ATOM 939 CB PRO A 67 -13.569 -10.089 7.715 1.00 0.00 C ATOM 940 CG PRO A 67 -14.064 -11.055 6.696 1.00 0.00 C ATOM 941 CD PRO A 67 -13.987 -10.341 5.375 1.00 0.00 C ATOM 0 HA PRO A 67 -12.443 -8.231 7.321 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -13.148 -10.605 8.578 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -14.375 -9.455 8.084 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -13.455 -11.959 6.687 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -15.087 -11.362 6.914 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -13.761 -11.028 4.559 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -14.928 -9.850 5.128 1.00 0.00 H new ATOM 949 N SER A 68 -10.707 -10.779 6.382 1.00 0.00 N ATOM 950 CA SER A 68 -9.402 -11.416 6.514 1.00 0.00 C ATOM 951 C SER A 68 -8.346 -10.664 5.709 1.00 0.00 C ATOM 952 O SER A 68 -8.637 -10.109 4.649 1.00 0.00 O ATOM 953 CB SER A 68 -9.472 -12.872 6.049 1.00 0.00 C ATOM 954 OG SER A 68 -8.226 -13.524 6.225 1.00 0.00 O ATOM 0 H SER A 68 -11.260 -11.109 5.591 1.00 0.00 H new ATOM 0 HA SER A 68 -9.118 -11.391 7.566 1.00 0.00 H new ATOM 0 HB2 SER A 68 -10.244 -13.399 6.609 1.00 0.00 H new ATOM 0 HB3 SER A 68 -9.760 -12.908 4.998 1.00 0.00 H new ATOM 0 HG SER A 68 -7.792 -13.640 5.354 1.00 0.00 H new ATOM 960 N SER A 69 -7.120 -10.649 6.221 1.00 0.00 N ATOM 961 CA SER A 69 -6.021 -9.963 5.552 1.00 0.00 C ATOM 962 C SER A 69 -5.253 -10.920 4.645 1.00 0.00 C ATOM 963 O SER A 69 -4.993 -10.615 3.482 1.00 0.00 O ATOM 964 CB SER A 69 -5.072 -9.349 6.584 1.00 0.00 C ATOM 965 OG SER A 69 -5.781 -8.562 7.525 1.00 0.00 O ATOM 0 H SER A 69 -6.863 -11.104 7.097 1.00 0.00 H new ATOM 0 HA SER A 69 -6.443 -9.168 4.937 1.00 0.00 H new ATOM 0 HB2 SER A 69 -4.531 -10.141 7.102 1.00 0.00 H new ATOM 0 HB3 SER A 69 -4.328 -8.734 6.078 1.00 0.00 H new ATOM 0 HG SER A 69 -5.152 -8.183 8.174 1.00 0.00 H new ATOM 971 N GLY A 70 -4.894 -12.079 5.187 1.00 0.00 N ATOM 972 CA GLY A 70 -4.161 -13.064 4.414 1.00 0.00 C ATOM 973 C GLY A 70 -4.699 -14.468 4.603 1.00 0.00 C ATOM 974 O GLY A 70 -5.741 -14.662 5.229 1.00 0.00 O ATOM 0 H GLY A 70 -5.098 -12.354 6.148 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.207 -12.800 3.358 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -3.110 -13.039 4.703 1.00 0.00 H new TER 978 GLY A 70