USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 437 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 27 HIS : no HD1:sc= 0 X(o=0.96,f=1.3) USER MOD Set 1.2: A 59 SER OG : rot 180:sc= 0.461 USER MOD Set 1.3: A 61 THR OG1 : rot 117:sc= 0.497 USER MOD Set 2.1: A 32 THR OG1 : rot 27:sc= 1.5 USER MOD Set 2.2: A 36 CYS SG : rot -88:sc= 0.688 USER MOD Single : A 25 SER OG : rot 44:sc= 0.12 USER MOD Single : A 31 MET CE :methyl 167:sc= -0.045 (180deg=-0.286) USER MOD Single : A 33 CYS SG : rot -35:sc= -0.19 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -171:sc= 0.679 (180deg=0.639) USER MOD Single : A 47 THR OG1 : rot 92:sc= 1.04 USER MOD Single : A 54 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=-0.023) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -0.851 X(o=-0.85,f=-0.74) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 30:sc= -0.0108 USER MOD Single : A 83 THR OG1 : rot 43:sc= 0.277 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 3.225 11.686 8.242 1.00 0.00 N ATOM 2 CA ALA A 22 3.983 10.873 7.263 1.00 0.00 C ATOM 3 C ALA A 22 4.123 9.425 7.765 1.00 0.00 C ATOM 4 O ALA A 22 4.421 9.204 8.943 1.00 0.00 O ATOM 5 CB ALA A 22 5.362 11.502 6.992 1.00 0.00 C ATOM 0 HA ALA A 22 3.432 10.854 6.322 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.905 10.891 6.271 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.231 12.507 6.591 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.928 11.553 7.922 1.00 0.00 H new ATOM 11 N GLY A 23 3.895 8.452 6.863 1.00 0.00 N ATOM 12 CA GLY A 23 4.065 7.019 7.159 1.00 0.00 C ATOM 13 C GLY A 23 5.026 6.365 6.177 1.00 0.00 C ATOM 14 O GLY A 23 5.803 7.068 5.516 1.00 0.00 O ATOM 0 H GLY A 23 3.588 8.638 5.908 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.440 6.897 8.175 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.098 6.518 7.114 1.00 0.00 H new ATOM 18 N LEU A 24 4.979 5.026 6.065 1.00 0.00 N ATOM 19 CA LEU A 24 5.851 4.286 5.134 1.00 0.00 C ATOM 20 C LEU A 24 5.232 4.390 3.719 1.00 0.00 C ATOM 21 O LEU A 24 4.203 3.772 3.435 1.00 0.00 O ATOM 22 CB LEU A 24 6.004 2.793 5.597 1.00 0.00 C ATOM 23 CG LEU A 24 7.389 2.101 5.325 1.00 0.00 C ATOM 24 CD1 LEU A 24 7.800 2.163 3.838 1.00 0.00 C ATOM 25 CD2 LEU A 24 8.493 2.695 6.226 1.00 0.00 C ATOM 0 H LEU A 24 4.348 4.435 6.606 1.00 0.00 H new ATOM 0 HA LEU A 24 6.853 4.714 5.121 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.807 2.748 6.668 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.229 2.205 5.106 1.00 0.00 H new ATOM 0 HG LEU A 24 7.267 1.047 5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.764 1.671 3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.048 1.658 3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.879 3.204 3.525 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.440 2.198 6.017 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.591 3.762 6.026 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.228 2.545 7.273 1.00 0.00 H new ATOM 37 N SER A 25 5.873 5.188 2.854 1.00 0.00 N ATOM 38 CA SER A 25 5.357 5.521 1.518 1.00 0.00 C ATOM 39 C SER A 25 5.908 4.557 0.444 1.00 0.00 C ATOM 40 O SER A 25 7.106 4.566 0.139 1.00 0.00 O ATOM 41 CB SER A 25 5.716 6.992 1.190 1.00 0.00 C ATOM 42 OG SER A 25 7.101 7.257 1.392 1.00 0.00 O ATOM 0 H SER A 25 6.771 5.624 3.063 1.00 0.00 H new ATOM 0 HA SER A 25 4.273 5.407 1.516 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.452 7.208 0.155 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.123 7.659 1.816 1.00 0.00 H new ATOM 0 HG SER A 25 7.632 6.519 1.027 1.00 0.00 H new ATOM 48 N PHE A 26 5.014 3.730 -0.114 1.00 0.00 N ATOM 49 CA PHE A 26 5.321 2.808 -1.223 1.00 0.00 C ATOM 50 C PHE A 26 4.839 3.444 -2.524 1.00 0.00 C ATOM 51 O PHE A 26 3.784 4.077 -2.546 1.00 0.00 O ATOM 52 CB PHE A 26 4.620 1.445 -1.004 1.00 0.00 C ATOM 53 CG PHE A 26 5.126 0.687 0.221 1.00 0.00 C ATOM 54 CD1 PHE A 26 4.551 0.880 1.476 1.00 0.00 C ATOM 55 CD2 PHE A 26 6.188 -0.213 0.114 1.00 0.00 C ATOM 56 CE1 PHE A 26 5.014 0.194 2.574 1.00 0.00 C ATOM 57 CE2 PHE A 26 6.650 -0.899 1.215 1.00 0.00 C ATOM 58 CZ PHE A 26 6.063 -0.697 2.445 1.00 0.00 C ATOM 0 H PHE A 26 4.043 3.680 0.194 1.00 0.00 H new ATOM 0 HA PHE A 26 6.395 2.630 -1.268 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.547 1.610 -0.901 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.764 0.826 -1.889 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.733 1.576 1.587 1.00 0.00 H new ATOM 0 HD2 PHE A 26 6.654 -0.374 -0.847 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.557 0.352 3.540 1.00 0.00 H new ATOM 0 HE2 PHE A 26 7.471 -1.594 1.115 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.423 -1.235 3.309 1.00 0.00 H new ATOM 68 N HIS A 27 5.613 3.283 -3.601 1.00 0.00 N ATOM 69 CA HIS A 27 5.330 3.928 -4.896 1.00 0.00 C ATOM 70 C HIS A 27 5.026 2.849 -5.941 1.00 0.00 C ATOM 71 O HIS A 27 5.936 2.192 -6.461 1.00 0.00 O ATOM 72 CB HIS A 27 6.528 4.813 -5.320 1.00 0.00 C ATOM 73 CG HIS A 27 6.882 5.860 -4.296 1.00 0.00 C ATOM 74 ND1 HIS A 27 7.836 5.662 -3.321 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.367 7.093 -4.062 1.00 0.00 C ATOM 76 CE1 HIS A 27 7.888 6.720 -2.540 1.00 0.00 C ATOM 77 NE2 HIS A 27 7.010 7.600 -2.966 1.00 0.00 N ATOM 0 H HIS A 27 6.453 2.704 -3.605 1.00 0.00 H new ATOM 0 HA HIS A 27 4.458 4.576 -4.808 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.396 4.178 -5.497 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.294 5.303 -6.265 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.593 7.583 -4.634 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.543 6.844 -1.690 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.836 8.514 -2.547 1.00 0.00 H new ATOM 86 N VAL A 28 3.728 2.655 -6.212 1.00 0.00 N ATOM 87 CA VAL A 28 3.224 1.653 -7.158 1.00 0.00 C ATOM 88 C VAL A 28 2.574 2.360 -8.372 1.00 0.00 C ATOM 89 O VAL A 28 1.425 2.817 -8.323 1.00 0.00 O ATOM 90 CB VAL A 28 2.235 0.638 -6.449 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.137 1.363 -5.635 1.00 0.00 C ATOM 92 CG2 VAL A 28 1.624 -0.373 -7.456 1.00 0.00 C ATOM 0 H VAL A 28 2.987 3.200 -5.772 1.00 0.00 H new ATOM 0 HA VAL A 28 4.060 1.058 -7.525 1.00 0.00 H new ATOM 0 HB VAL A 28 2.832 0.067 -5.738 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.484 0.626 -5.168 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.602 1.977 -4.863 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.551 1.998 -6.300 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.952 -1.051 -6.929 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.067 0.167 -8.222 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.423 -0.947 -7.926 1.00 0.00 H new ATOM 102 N GLU A 29 3.364 2.475 -9.454 1.00 0.00 N ATOM 103 CA GLU A 29 2.926 3.050 -10.742 1.00 0.00 C ATOM 104 C GLU A 29 1.932 2.103 -11.463 1.00 0.00 C ATOM 105 O GLU A 29 1.174 2.524 -12.350 1.00 0.00 O ATOM 106 CB GLU A 29 4.175 3.338 -11.615 1.00 0.00 C ATOM 107 CG GLU A 29 3.881 4.060 -12.943 1.00 0.00 C ATOM 108 CD GLU A 29 5.140 4.339 -13.773 1.00 0.00 C ATOM 109 OE1 GLU A 29 5.679 3.393 -14.384 1.00 0.00 O ATOM 110 OE2 GLU A 29 5.591 5.505 -13.831 1.00 0.00 O ATOM 0 H GLU A 29 4.337 2.168 -9.461 1.00 0.00 H new ATOM 0 HA GLU A 29 2.396 3.986 -10.563 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.874 3.942 -11.036 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.674 2.394 -11.833 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.192 3.455 -13.533 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.377 5.003 -12.732 1.00 0.00 H new ATOM 117 N ASP A 30 1.921 0.824 -11.035 1.00 0.00 N ATOM 118 CA ASP A 30 0.993 -0.210 -11.547 1.00 0.00 C ATOM 119 C ASP A 30 -0.443 0.009 -11.017 1.00 0.00 C ATOM 120 O ASP A 30 -1.394 -0.610 -11.512 1.00 0.00 O ATOM 121 CB ASP A 30 1.509 -1.630 -11.162 1.00 0.00 C ATOM 122 CG ASP A 30 2.773 -2.062 -11.939 1.00 0.00 C ATOM 123 OD1 ASP A 30 3.777 -1.324 -11.934 1.00 0.00 O ATOM 124 OD2 ASP A 30 2.762 -3.140 -12.572 1.00 0.00 O ATOM 0 H ASP A 30 2.559 0.476 -10.320 1.00 0.00 H new ATOM 0 HA ASP A 30 0.959 -0.128 -12.633 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.725 -1.652 -10.094 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.716 -2.356 -11.342 1.00 0.00 H new ATOM 129 N MET A 31 -0.591 0.892 -10.011 1.00 0.00 N ATOM 130 CA MET A 31 -1.902 1.306 -9.492 1.00 0.00 C ATOM 131 C MET A 31 -2.504 2.375 -10.424 1.00 0.00 C ATOM 132 O MET A 31 -2.127 3.555 -10.366 1.00 0.00 O ATOM 133 CB MET A 31 -1.771 1.844 -8.043 1.00 0.00 C ATOM 134 CG MET A 31 -3.087 2.316 -7.405 1.00 0.00 C ATOM 135 SD MET A 31 -2.899 2.829 -5.680 1.00 0.00 S ATOM 136 CE MET A 31 -1.786 4.222 -5.819 1.00 0.00 C ATOM 0 H MET A 31 0.196 1.336 -9.538 1.00 0.00 H new ATOM 0 HA MET A 31 -2.568 0.443 -9.465 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.342 1.061 -7.418 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.066 2.675 -8.042 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.485 3.149 -7.984 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.819 1.511 -7.460 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.769 4.769 -4.877 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.782 3.864 -6.049 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.128 4.883 -6.616 1.00 0.00 H new ATOM 146 N THR A 32 -3.409 1.937 -11.310 1.00 0.00 N ATOM 147 CA THR A 32 -4.110 2.822 -12.247 1.00 0.00 C ATOM 148 C THR A 32 -5.465 3.259 -11.653 1.00 0.00 C ATOM 149 O THR A 32 -6.412 2.464 -11.588 1.00 0.00 O ATOM 150 CB THR A 32 -4.293 2.114 -13.633 1.00 0.00 C ATOM 151 OG1 THR A 32 -4.880 0.817 -13.446 1.00 0.00 O ATOM 152 CG2 THR A 32 -2.951 1.958 -14.388 1.00 0.00 C ATOM 0 H THR A 32 -3.675 0.956 -11.396 1.00 0.00 H new ATOM 0 HA THR A 32 -3.510 3.717 -12.409 1.00 0.00 H new ATOM 0 HB THR A 32 -4.949 2.744 -14.234 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.415 0.815 -12.625 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.126 1.462 -15.343 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.516 2.942 -14.564 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.264 1.360 -13.789 1.00 0.00 H new ATOM 160 N CYS A 33 -5.486 4.509 -11.155 1.00 0.00 N ATOM 161 CA CYS A 33 -6.664 5.220 -10.602 1.00 0.00 C ATOM 162 C CYS A 33 -7.195 4.590 -9.287 1.00 0.00 C ATOM 163 O CYS A 33 -6.655 3.584 -8.790 1.00 0.00 O ATOM 164 CB CYS A 33 -7.799 5.395 -11.659 1.00 0.00 C ATOM 165 SG CYS A 33 -8.751 3.908 -12.043 1.00 0.00 S ATOM 0 H CYS A 33 -4.643 5.083 -11.124 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.309 6.217 -10.341 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -8.487 6.162 -11.303 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.356 5.768 -12.582 1.00 0.00 H new ATOM 0 HG CYS A 33 -7.972 2.868 -11.991 1.00 0.00 H new ATOM 171 N GLY A 34 -8.253 5.232 -8.726 1.00 0.00 N ATOM 172 CA GLY A 34 -8.889 4.810 -7.467 1.00 0.00 C ATOM 173 C GLY A 34 -9.484 3.403 -7.513 1.00 0.00 C ATOM 174 O GLY A 34 -9.649 2.760 -6.471 1.00 0.00 O ATOM 0 H GLY A 34 -8.684 6.058 -9.142 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.151 4.855 -6.666 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.678 5.519 -7.215 1.00 0.00 H new ATOM 178 N HIS A 35 -9.788 2.930 -8.737 1.00 0.00 N ATOM 179 CA HIS A 35 -10.287 1.565 -8.991 1.00 0.00 C ATOM 180 C HIS A 35 -9.262 0.506 -8.530 1.00 0.00 C ATOM 181 O HIS A 35 -9.635 -0.498 -7.914 1.00 0.00 O ATOM 182 CB HIS A 35 -10.605 1.411 -10.503 1.00 0.00 C ATOM 183 CG HIS A 35 -11.133 0.055 -10.930 1.00 0.00 C ATOM 184 ND1 HIS A 35 -10.825 -0.520 -12.146 1.00 0.00 N ATOM 185 CD2 HIS A 35 -11.961 -0.829 -10.311 1.00 0.00 C ATOM 186 CE1 HIS A 35 -11.435 -1.680 -12.253 1.00 0.00 C ATOM 187 NE2 HIS A 35 -12.127 -1.897 -11.152 1.00 0.00 N ATOM 0 H HIS A 35 -9.693 3.490 -9.584 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.199 1.405 -8.416 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -11.337 2.169 -10.780 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.698 1.622 -11.069 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.406 -0.710 -9.334 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.378 -2.345 -13.102 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -12.692 -2.724 -10.959 1.00 0.00 H new ATOM 196 N CYS A 36 -7.976 0.755 -8.830 1.00 0.00 N ATOM 197 CA CYS A 36 -6.871 -0.143 -8.442 1.00 0.00 C ATOM 198 C CYS A 36 -6.339 0.201 -7.042 1.00 0.00 C ATOM 199 O CYS A 36 -5.715 -0.640 -6.383 1.00 0.00 O ATOM 200 CB CYS A 36 -5.748 -0.052 -9.484 1.00 0.00 C ATOM 201 SG CYS A 36 -6.293 -0.503 -11.140 1.00 0.00 S ATOM 0 H CYS A 36 -7.672 1.581 -9.346 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.248 -1.165 -8.407 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.355 0.965 -9.500 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.928 -0.706 -9.186 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.163 -1.786 -11.305 1.00 0.00 H new ATOM 207 N ALA A 37 -6.594 1.450 -6.602 1.00 0.00 N ATOM 208 CA ALA A 37 -6.175 1.942 -5.283 1.00 0.00 C ATOM 209 C ALA A 37 -6.907 1.199 -4.162 1.00 0.00 C ATOM 210 O ALA A 37 -6.275 0.740 -3.211 1.00 0.00 O ATOM 211 CB ALA A 37 -6.407 3.456 -5.177 1.00 0.00 C ATOM 0 H ALA A 37 -7.097 2.143 -7.156 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.108 1.748 -5.170 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.091 3.804 -4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.828 3.967 -5.946 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.466 3.672 -5.316 1.00 0.00 H new ATOM 217 N GLY A 38 -8.241 1.067 -4.317 1.00 0.00 N ATOM 218 CA GLY A 38 -9.098 0.385 -3.337 1.00 0.00 C ATOM 219 C GLY A 38 -8.766 -1.096 -3.162 1.00 0.00 C ATOM 220 O GLY A 38 -8.961 -1.656 -2.075 1.00 0.00 O ATOM 0 H GLY A 38 -8.749 1.430 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.004 0.886 -2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.139 0.482 -3.647 1.00 0.00 H new ATOM 224 N VAL A 39 -8.250 -1.712 -4.242 1.00 0.00 N ATOM 225 CA VAL A 39 -7.782 -3.112 -4.239 1.00 0.00 C ATOM 226 C VAL A 39 -6.591 -3.271 -3.269 1.00 0.00 C ATOM 227 O VAL A 39 -6.545 -4.211 -2.465 1.00 0.00 O ATOM 228 CB VAL A 39 -7.363 -3.574 -5.688 1.00 0.00 C ATOM 229 CG1 VAL A 39 -6.878 -5.044 -5.709 1.00 0.00 C ATOM 230 CG2 VAL A 39 -8.517 -3.358 -6.696 1.00 0.00 C ATOM 0 H VAL A 39 -8.145 -1.251 -5.146 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.605 -3.744 -3.905 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.522 -2.951 -5.993 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.600 -5.321 -6.726 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.013 -5.151 -5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -7.679 -5.696 -5.362 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.201 -3.685 -7.687 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -9.386 -3.936 -6.383 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.778 -2.300 -6.729 1.00 0.00 H new ATOM 240 N ILE A 40 -5.651 -2.311 -3.350 1.00 0.00 N ATOM 241 CA ILE A 40 -4.438 -2.283 -2.512 1.00 0.00 C ATOM 242 C ILE A 40 -4.790 -1.953 -1.048 1.00 0.00 C ATOM 243 O ILE A 40 -4.214 -2.540 -0.119 1.00 0.00 O ATOM 244 CB ILE A 40 -3.401 -1.234 -3.055 1.00 0.00 C ATOM 245 CG1 ILE A 40 -3.015 -1.552 -4.534 1.00 0.00 C ATOM 246 CG2 ILE A 40 -2.145 -1.175 -2.156 1.00 0.00 C ATOM 247 CD1 ILE A 40 -2.035 -0.576 -5.163 1.00 0.00 C ATOM 0 H ILE A 40 -5.712 -1.529 -4.002 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.988 -3.275 -2.553 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.873 -0.252 -3.031 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.585 -2.553 -4.575 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.924 -1.570 -5.136 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.445 -0.441 -2.556 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.434 -0.887 -1.145 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.668 -2.155 -2.132 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.828 -0.879 -6.189 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.466 0.425 -5.160 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.107 -0.573 -4.591 1.00 0.00 H new ATOM 259 N LYS A 41 -5.749 -1.018 -0.862 1.00 0.00 N ATOM 260 CA LYS A 41 -6.204 -0.584 0.473 1.00 0.00 C ATOM 261 C LYS A 41 -6.751 -1.778 1.255 1.00 0.00 C ATOM 262 O LYS A 41 -6.339 -2.022 2.384 1.00 0.00 O ATOM 263 CB LYS A 41 -7.295 0.512 0.371 1.00 0.00 C ATOM 264 CG LYS A 41 -6.838 1.830 -0.281 1.00 0.00 C ATOM 265 CD LYS A 41 -7.995 2.852 -0.401 1.00 0.00 C ATOM 266 CE LYS A 41 -7.606 4.097 -1.205 1.00 0.00 C ATOM 267 NZ LYS A 41 -8.721 5.077 -1.270 1.00 0.00 N ATOM 0 H LYS A 41 -6.226 -0.547 -1.631 1.00 0.00 H new ATOM 0 HA LYS A 41 -5.345 -0.164 0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.135 0.115 -0.199 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.664 0.729 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.031 2.265 0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.434 1.623 -1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.851 2.371 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.312 3.154 0.597 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.734 4.567 -0.750 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.319 3.804 -2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.422 5.907 -1.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.545 4.636 -1.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.977 5.375 -0.307 1.00 0.00 H new ATOM 281 N GLY A 42 -7.649 -2.531 0.598 1.00 0.00 N ATOM 282 CA GLY A 42 -8.245 -3.732 1.179 1.00 0.00 C ATOM 283 C GLY A 42 -7.209 -4.816 1.473 1.00 0.00 C ATOM 284 O GLY A 42 -7.272 -5.473 2.517 1.00 0.00 O ATOM 0 H GLY A 42 -7.977 -2.321 -0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.761 -3.467 2.102 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.996 -4.128 0.496 1.00 0.00 H new ATOM 288 N ALA A 43 -6.225 -4.957 0.560 1.00 0.00 N ATOM 289 CA ALA A 43 -5.179 -5.991 0.641 1.00 0.00 C ATOM 290 C ALA A 43 -4.310 -5.828 1.900 1.00 0.00 C ATOM 291 O ALA A 43 -4.209 -6.752 2.712 1.00 0.00 O ATOM 292 CB ALA A 43 -4.309 -5.943 -0.623 1.00 0.00 C ATOM 0 H ALA A 43 -6.136 -4.353 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.667 -6.963 0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.536 -6.709 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.931 -6.125 -1.500 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.842 -4.962 -0.706 1.00 0.00 H new ATOM 298 N ILE A 44 -3.730 -4.628 2.067 1.00 0.00 N ATOM 299 CA ILE A 44 -2.840 -4.311 3.199 1.00 0.00 C ATOM 300 C ILE A 44 -3.626 -4.229 4.521 1.00 0.00 C ATOM 301 O ILE A 44 -3.332 -4.967 5.458 1.00 0.00 O ATOM 302 CB ILE A 44 -2.047 -2.976 2.944 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.227 -3.076 1.612 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.123 -2.627 4.147 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.511 -1.799 1.201 1.00 0.00 C ATOM 0 H ILE A 44 -3.864 -3.850 1.422 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.118 -5.123 3.284 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.769 -2.166 2.844 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.489 -3.871 1.716 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.902 -3.371 0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.589 -1.700 3.939 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.727 -2.504 5.046 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.405 -3.432 4.300 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.028 -1.968 0.269 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.241 -1.002 1.059 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.194 -1.510 1.980 1.00 0.00 H new ATOM 317 N GLU A 45 -4.654 -3.369 4.543 1.00 0.00 N ATOM 318 CA GLU A 45 -5.386 -2.989 5.778 1.00 0.00 C ATOM 319 C GLU A 45 -6.047 -4.199 6.479 1.00 0.00 C ATOM 320 O GLU A 45 -6.021 -4.298 7.709 1.00 0.00 O ATOM 321 CB GLU A 45 -6.455 -1.925 5.432 1.00 0.00 C ATOM 322 CG GLU A 45 -7.189 -1.304 6.638 1.00 0.00 C ATOM 323 CD GLU A 45 -8.359 -0.399 6.207 1.00 0.00 C ATOM 324 OE1 GLU A 45 -8.126 0.784 5.878 1.00 0.00 O ATOM 325 OE2 GLU A 45 -9.517 -0.880 6.167 1.00 0.00 O ATOM 0 H GLU A 45 -5.010 -2.910 3.704 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.658 -2.581 6.479 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.976 -1.124 4.869 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.195 -2.380 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.566 -2.100 7.281 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.482 -0.723 7.231 1.00 0.00 H new ATOM 332 N LYS A 46 -6.638 -5.113 5.687 1.00 0.00 N ATOM 333 CA LYS A 46 -7.339 -6.306 6.231 1.00 0.00 C ATOM 334 C LYS A 46 -6.345 -7.362 6.748 1.00 0.00 C ATOM 335 O LYS A 46 -6.665 -8.099 7.686 1.00 0.00 O ATOM 336 CB LYS A 46 -8.316 -6.932 5.186 1.00 0.00 C ATOM 337 CG LYS A 46 -9.722 -6.279 5.113 1.00 0.00 C ATOM 338 CD LYS A 46 -9.701 -4.761 4.804 1.00 0.00 C ATOM 339 CE LYS A 46 -11.120 -4.167 4.712 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.104 -2.700 4.469 1.00 0.00 N ATOM 0 H LYS A 46 -6.648 -5.054 4.669 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.934 -5.962 7.077 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.854 -6.871 4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.437 -7.990 5.416 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.307 -6.787 4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.234 -6.438 6.062 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.141 -4.241 5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.176 -4.590 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.666 -4.660 3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.659 -4.374 5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.068 -2.321 4.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.480 -2.240 5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.753 -2.511 3.508 1.00 0.00 H new ATOM 354 N THR A 47 -5.152 -7.437 6.130 1.00 0.00 N ATOM 355 CA THR A 47 -4.090 -8.358 6.571 1.00 0.00 C ATOM 356 C THR A 47 -3.460 -7.856 7.884 1.00 0.00 C ATOM 357 O THR A 47 -3.229 -8.635 8.822 1.00 0.00 O ATOM 358 CB THR A 47 -2.994 -8.540 5.469 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.609 -9.022 4.261 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.881 -9.525 5.894 1.00 0.00 C ATOM 0 H THR A 47 -4.900 -6.869 5.321 1.00 0.00 H new ATOM 0 HA THR A 47 -4.544 -9.333 6.748 1.00 0.00 H new ATOM 0 HB THR A 47 -2.530 -7.566 5.310 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.854 -8.262 3.693 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.148 -9.613 5.092 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.391 -9.154 6.794 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.318 -10.503 6.095 1.00 0.00 H new ATOM 368 N VAL A 48 -3.219 -6.535 7.952 1.00 0.00 N ATOM 369 CA VAL A 48 -2.589 -5.879 9.112 1.00 0.00 C ATOM 370 C VAL A 48 -3.405 -4.629 9.540 1.00 0.00 C ATOM 371 O VAL A 48 -3.182 -3.514 9.044 1.00 0.00 O ATOM 372 CB VAL A 48 -1.066 -5.529 8.833 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.190 -6.806 8.801 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.882 -4.729 7.521 1.00 0.00 C ATOM 0 H VAL A 48 -3.457 -5.889 7.200 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.597 -6.582 9.945 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.738 -4.899 9.660 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.847 -6.531 8.608 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.257 -7.317 9.761 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.543 -7.469 8.011 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.176 -4.513 7.372 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.254 -5.316 6.681 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.438 -3.794 7.584 1.00 0.00 H new ATOM 384 N PRO A 49 -4.442 -4.813 10.431 1.00 0.00 N ATOM 385 CA PRO A 49 -5.168 -3.682 11.056 1.00 0.00 C ATOM 386 C PRO A 49 -4.204 -2.756 11.836 1.00 0.00 C ATOM 387 O PRO A 49 -3.293 -3.239 12.525 1.00 0.00 O ATOM 388 CB PRO A 49 -6.189 -4.373 11.997 1.00 0.00 C ATOM 389 CG PRO A 49 -6.372 -5.740 11.405 1.00 0.00 C ATOM 390 CD PRO A 49 -5.014 -6.121 10.861 1.00 0.00 C ATOM 0 HA PRO A 49 -5.651 -3.034 10.324 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.814 -4.429 13.019 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.131 -3.826 12.033 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.709 -6.453 12.157 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.124 -5.730 10.616 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.396 -6.601 11.620 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -5.095 -6.819 10.028 1.00 0.00 H new ATOM 398 N GLY A 50 -4.408 -1.440 11.702 1.00 0.00 N ATOM 399 CA GLY A 50 -3.517 -0.437 12.295 1.00 0.00 C ATOM 400 C GLY A 50 -2.690 0.285 11.242 1.00 0.00 C ATOM 401 O GLY A 50 -2.221 1.407 11.482 1.00 0.00 O ATOM 0 H GLY A 50 -5.191 -1.043 11.183 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.109 0.289 12.852 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.851 -0.921 13.010 1.00 0.00 H new ATOM 405 N ALA A 51 -2.492 -0.369 10.077 1.00 0.00 N ATOM 406 CA ALA A 51 -1.832 0.256 8.921 1.00 0.00 C ATOM 407 C ALA A 51 -2.826 1.210 8.227 1.00 0.00 C ATOM 408 O ALA A 51 -3.787 0.758 7.584 1.00 0.00 O ATOM 409 CB ALA A 51 -1.329 -0.818 7.942 1.00 0.00 C ATOM 0 H ALA A 51 -2.783 -1.333 9.917 1.00 0.00 H new ATOM 0 HA ALA A 51 -0.967 0.826 9.260 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.843 -0.337 7.093 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.615 -1.467 8.449 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.172 -1.412 7.589 1.00 0.00 H new ATOM 415 N ALA A 52 -2.601 2.525 8.390 1.00 0.00 N ATOM 416 CA ALA A 52 -3.462 3.565 7.809 1.00 0.00 C ATOM 417 C ALA A 52 -3.087 3.768 6.336 1.00 0.00 C ATOM 418 O ALA A 52 -2.123 4.472 6.028 1.00 0.00 O ATOM 419 CB ALA A 52 -3.327 4.879 8.608 1.00 0.00 C ATOM 0 H ALA A 52 -1.817 2.895 8.928 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.505 3.251 7.863 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.970 5.641 8.167 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.624 4.708 9.643 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.291 5.217 8.579 1.00 0.00 H new ATOM 425 N VAL A 53 -3.869 3.157 5.438 1.00 0.00 N ATOM 426 CA VAL A 53 -3.555 3.102 4.000 1.00 0.00 C ATOM 427 C VAL A 53 -4.082 4.357 3.264 1.00 0.00 C ATOM 428 O VAL A 53 -5.249 4.746 3.412 1.00 0.00 O ATOM 429 CB VAL A 53 -4.133 1.781 3.347 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.410 0.528 3.896 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.663 1.655 3.557 1.00 0.00 C ATOM 0 H VAL A 53 -4.739 2.685 5.685 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.470 3.086 3.896 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.949 1.848 2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.827 -0.365 3.431 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.346 0.593 3.669 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.547 0.473 4.976 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.019 0.735 3.094 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -5.883 1.633 4.624 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.164 2.509 3.101 1.00 0.00 H new ATOM 441 N HIS A 54 -3.188 5.002 2.499 1.00 0.00 N ATOM 442 CA HIS A 54 -3.515 6.145 1.646 1.00 0.00 C ATOM 443 C HIS A 54 -2.989 5.818 0.258 1.00 0.00 C ATOM 444 O HIS A 54 -1.804 5.984 0.004 1.00 0.00 O ATOM 445 CB HIS A 54 -2.855 7.449 2.202 1.00 0.00 C ATOM 446 CG HIS A 54 -3.007 8.689 1.329 1.00 0.00 C ATOM 447 ND1 HIS A 54 -3.879 9.719 1.619 1.00 0.00 N ATOM 448 CD2 HIS A 54 -2.363 9.073 0.189 1.00 0.00 C ATOM 449 CE1 HIS A 54 -3.763 10.669 0.708 1.00 0.00 C ATOM 450 NE2 HIS A 54 -2.854 10.297 -0.168 1.00 0.00 N ATOM 0 H HIS A 54 -2.204 4.737 2.458 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.590 6.321 1.619 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.283 7.662 3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.792 7.261 2.352 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.604 8.512 -0.335 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -4.320 11.594 0.686 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -2.563 10.836 -0.983 1.00 0.00 H new ATOM 459 N ALA A 55 -3.862 5.338 -0.631 1.00 0.00 N ATOM 460 CA ALA A 55 -3.474 5.021 -2.011 1.00 0.00 C ATOM 461 C ALA A 55 -3.929 6.172 -2.909 1.00 0.00 C ATOM 462 O ALA A 55 -5.139 6.387 -3.083 1.00 0.00 O ATOM 463 CB ALA A 55 -4.082 3.679 -2.429 1.00 0.00 C ATOM 0 H ALA A 55 -4.844 5.160 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.393 4.917 -2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.790 3.451 -3.454 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.721 2.893 -1.765 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.169 3.736 -2.366 1.00 0.00 H new ATOM 469 N ASP A 56 -2.958 6.905 -3.472 1.00 0.00 N ATOM 470 CA ASP A 56 -3.214 8.161 -4.187 1.00 0.00 C ATOM 471 C ASP A 56 -3.144 7.891 -5.700 1.00 0.00 C ATOM 472 O ASP A 56 -2.075 7.528 -6.187 1.00 0.00 O ATOM 473 CB ASP A 56 -2.167 9.232 -3.759 1.00 0.00 C ATOM 474 CG ASP A 56 -2.581 10.663 -4.141 1.00 0.00 C ATOM 475 OD1 ASP A 56 -2.446 11.042 -5.322 1.00 0.00 O ATOM 476 OD2 ASP A 56 -3.057 11.415 -3.263 1.00 0.00 O ATOM 0 H ASP A 56 -1.973 6.643 -3.444 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.205 8.543 -3.941 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.020 9.178 -2.680 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.208 9.001 -4.223 1.00 0.00 H new ATOM 481 N PRO A 57 -4.279 8.033 -6.463 1.00 0.00 N ATOM 482 CA PRO A 57 -4.307 7.759 -7.928 1.00 0.00 C ATOM 483 C PRO A 57 -3.369 8.685 -8.740 1.00 0.00 C ATOM 484 O PRO A 57 -2.766 8.256 -9.729 1.00 0.00 O ATOM 485 CB PRO A 57 -5.803 7.971 -8.306 1.00 0.00 C ATOM 486 CG PRO A 57 -6.353 8.849 -7.225 1.00 0.00 C ATOM 487 CD PRO A 57 -5.621 8.441 -5.967 1.00 0.00 C ATOM 0 HA PRO A 57 -3.941 6.759 -8.163 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.900 8.441 -9.285 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.337 7.022 -8.354 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.188 9.902 -7.452 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.429 8.711 -7.116 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.553 9.265 -5.257 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.126 7.621 -5.456 1.00 0.00 H new ATOM 495 N ALA A 58 -3.235 9.941 -8.290 1.00 0.00 N ATOM 496 CA ALA A 58 -2.457 10.974 -9.000 1.00 0.00 C ATOM 497 C ALA A 58 -0.948 10.763 -8.812 1.00 0.00 C ATOM 498 O ALA A 58 -0.181 10.812 -9.776 1.00 0.00 O ATOM 499 CB ALA A 58 -2.870 12.375 -8.523 1.00 0.00 C ATOM 0 H ALA A 58 -3.661 10.272 -7.425 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.674 10.888 -10.065 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.288 13.127 -9.055 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.931 12.529 -8.722 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.685 12.464 -7.452 1.00 0.00 H new ATOM 505 N SER A 59 -0.545 10.512 -7.566 1.00 0.00 N ATOM 506 CA SER A 59 0.870 10.375 -7.184 1.00 0.00 C ATOM 507 C SER A 59 1.358 8.921 -7.316 1.00 0.00 C ATOM 508 O SER A 59 2.566 8.688 -7.336 1.00 0.00 O ATOM 509 CB SER A 59 1.066 10.876 -5.735 1.00 0.00 C ATOM 510 OG SER A 59 2.427 10.804 -5.330 1.00 0.00 O ATOM 0 H SER A 59 -1.191 10.397 -6.785 1.00 0.00 H new ATOM 0 HA SER A 59 1.466 10.982 -7.866 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.718 11.906 -5.656 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.454 10.280 -5.058 1.00 0.00 H new ATOM 0 HG SER A 59 2.512 11.130 -4.410 1.00 0.00 H new ATOM 516 N ARG A 60 0.405 7.962 -7.402 1.00 0.00 N ATOM 517 CA ARG A 60 0.686 6.505 -7.462 1.00 0.00 C ATOM 518 C ARG A 60 1.415 6.026 -6.181 1.00 0.00 C ATOM 519 O ARG A 60 2.297 5.164 -6.239 1.00 0.00 O ATOM 520 CB ARG A 60 1.485 6.104 -8.753 1.00 0.00 C ATOM 521 CG ARG A 60 0.694 6.105 -10.088 1.00 0.00 C ATOM 522 CD ARG A 60 0.422 7.505 -10.667 1.00 0.00 C ATOM 523 NE ARG A 60 -0.107 7.412 -12.043 1.00 0.00 N ATOM 524 CZ ARG A 60 -0.816 8.347 -12.687 1.00 0.00 C ATOM 525 NH1 ARG A 60 -1.155 9.487 -12.095 1.00 0.00 N ATOM 526 NH2 ARG A 60 -1.201 8.121 -13.932 1.00 0.00 N ATOM 0 H ARG A 60 -0.591 8.179 -7.432 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.277 5.997 -7.517 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.329 6.786 -8.857 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.898 5.106 -8.602 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.248 5.522 -10.824 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.259 5.599 -9.932 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.291 8.033 -10.034 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.342 8.089 -10.666 1.00 0.00 H new ATOM 0 HE ARG A 60 0.087 6.550 -12.553 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.875 9.664 -11.130 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.696 10.185 -12.605 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.957 7.243 -14.390 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.742 8.825 -14.434 1.00 0.00 H new ATOM 540 N THR A 61 1.001 6.554 -5.012 1.00 0.00 N ATOM 541 CA THR A 61 1.701 6.313 -3.734 1.00 0.00 C ATOM 542 C THR A 61 0.731 5.772 -2.655 1.00 0.00 C ATOM 543 O THR A 61 -0.256 6.434 -2.305 1.00 0.00 O ATOM 544 CB THR A 61 2.388 7.630 -3.234 1.00 0.00 C ATOM 545 OG1 THR A 61 3.256 8.140 -4.262 1.00 0.00 O ATOM 546 CG2 THR A 61 3.214 7.416 -1.950 1.00 0.00 C ATOM 0 H THR A 61 0.180 7.154 -4.927 1.00 0.00 H new ATOM 0 HA THR A 61 2.466 5.557 -3.908 1.00 0.00 H new ATOM 0 HB THR A 61 1.592 8.339 -3.006 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.935 9.018 -4.555 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.668 8.360 -1.648 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.562 7.055 -1.154 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.997 6.681 -2.139 1.00 0.00 H new ATOM 554 N VAL A 62 1.015 4.547 -2.161 1.00 0.00 N ATOM 555 CA VAL A 62 0.293 3.932 -1.033 1.00 0.00 C ATOM 556 C VAL A 62 1.118 4.098 0.254 1.00 0.00 C ATOM 557 O VAL A 62 2.136 3.424 0.438 1.00 0.00 O ATOM 558 CB VAL A 62 -0.009 2.408 -1.278 1.00 0.00 C ATOM 559 CG1 VAL A 62 -0.884 1.820 -0.138 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.666 2.197 -2.657 1.00 0.00 C ATOM 0 H VAL A 62 1.756 3.956 -2.538 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.666 4.442 -0.936 1.00 0.00 H new ATOM 0 HB VAL A 62 0.939 1.869 -1.273 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.077 0.765 -0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.360 1.922 0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.830 2.359 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.866 1.136 -2.806 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.602 2.753 -2.703 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.006 2.553 -3.438 1.00 0.00 H new ATOM 570 N VAL A 63 0.677 5.012 1.129 1.00 0.00 N ATOM 571 CA VAL A 63 1.352 5.322 2.397 1.00 0.00 C ATOM 572 C VAL A 63 0.627 4.599 3.539 1.00 0.00 C ATOM 573 O VAL A 63 -0.592 4.727 3.666 1.00 0.00 O ATOM 574 CB VAL A 63 1.351 6.873 2.685 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.241 7.209 3.899 1.00 0.00 C ATOM 576 CG2 VAL A 63 1.778 7.684 1.441 1.00 0.00 C ATOM 0 H VAL A 63 -0.167 5.563 0.975 1.00 0.00 H new ATOM 0 HA VAL A 63 2.387 4.988 2.326 1.00 0.00 H new ATOM 0 HB VAL A 63 0.328 7.161 2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.223 8.284 4.077 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.865 6.689 4.780 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.264 6.891 3.699 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.765 8.748 1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.785 7.391 1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.086 7.486 0.623 1.00 0.00 H new ATOM 586 N VAL A 64 1.372 3.842 4.357 1.00 0.00 N ATOM 587 CA VAL A 64 0.820 3.124 5.517 1.00 0.00 C ATOM 588 C VAL A 64 1.340 3.761 6.829 1.00 0.00 C ATOM 589 O VAL A 64 2.533 3.707 7.148 1.00 0.00 O ATOM 590 CB VAL A 64 1.120 1.574 5.434 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.317 0.928 4.276 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.629 1.272 5.272 1.00 0.00 C ATOM 0 H VAL A 64 2.376 3.710 4.234 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.266 3.222 5.509 1.00 0.00 H new ATOM 0 HB VAL A 64 0.803 1.137 6.381 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.535 -0.139 4.233 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -0.750 1.074 4.447 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.600 1.395 3.332 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.781 0.194 5.220 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.996 1.735 4.356 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.174 1.674 6.126 1.00 0.00 H new ATOM 602 N GLY A 65 0.420 4.429 7.549 1.00 0.00 N ATOM 603 CA GLY A 65 0.729 5.109 8.804 1.00 0.00 C ATOM 604 C GLY A 65 0.583 4.184 10.004 1.00 0.00 C ATOM 605 O GLY A 65 -0.157 3.193 9.944 1.00 0.00 O ATOM 0 H GLY A 65 -0.558 4.508 7.270 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.747 5.495 8.766 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.067 5.967 8.924 1.00 0.00 H new ATOM 609 N GLY A 66 1.321 4.485 11.084 1.00 0.00 N ATOM 610 CA GLY A 66 1.279 3.696 12.326 1.00 0.00 C ATOM 611 C GLY A 66 2.203 2.480 12.299 1.00 0.00 C ATOM 612 O GLY A 66 2.472 1.878 13.348 1.00 0.00 O ATOM 0 H GLY A 66 1.961 5.278 11.122 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.555 4.335 13.164 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.256 3.363 12.503 1.00 0.00 H new ATOM 616 N VAL A 67 2.680 2.117 11.094 1.00 0.00 N ATOM 617 CA VAL A 67 3.591 0.984 10.866 1.00 0.00 C ATOM 618 C VAL A 67 4.776 1.454 9.994 1.00 0.00 C ATOM 619 O VAL A 67 4.599 2.202 9.020 1.00 0.00 O ATOM 620 CB VAL A 67 2.856 -0.248 10.180 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.758 -0.850 11.096 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.252 0.133 8.807 1.00 0.00 C ATOM 0 H VAL A 67 2.437 2.613 10.237 1.00 0.00 H new ATOM 0 HA VAL A 67 3.953 0.639 11.835 1.00 0.00 H new ATOM 0 HB VAL A 67 3.620 -1.008 10.018 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.281 -1.689 10.589 1.00 0.00 H new ATOM 0 HG12 VAL A 67 2.209 -1.197 12.026 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.011 -0.088 11.318 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.759 -0.737 8.372 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.525 0.934 8.939 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.046 0.470 8.141 1.00 0.00 H new ATOM 632 N SER A 68 5.988 1.046 10.380 1.00 0.00 N ATOM 633 CA SER A 68 7.221 1.329 9.618 1.00 0.00 C ATOM 634 C SER A 68 7.846 0.011 9.123 1.00 0.00 C ATOM 635 O SER A 68 9.016 -0.027 8.719 1.00 0.00 O ATOM 636 CB SER A 68 8.198 2.127 10.506 1.00 0.00 C ATOM 637 OG SER A 68 7.611 3.342 10.945 1.00 0.00 O ATOM 0 H SER A 68 6.149 0.508 11.232 1.00 0.00 H new ATOM 0 HA SER A 68 6.988 1.933 8.741 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.485 1.525 11.368 1.00 0.00 H new ATOM 0 HB3 SER A 68 9.110 2.340 9.948 1.00 0.00 H new ATOM 0 HG SER A 68 8.249 3.829 11.507 1.00 0.00 H new ATOM 643 N ASP A 69 7.023 -1.055 9.126 1.00 0.00 N ATOM 644 CA ASP A 69 7.416 -2.406 8.700 1.00 0.00 C ATOM 645 C ASP A 69 7.380 -2.493 7.167 1.00 0.00 C ATOM 646 O ASP A 69 6.435 -3.042 6.588 1.00 0.00 O ATOM 647 CB ASP A 69 6.456 -3.453 9.332 1.00 0.00 C ATOM 648 CG ASP A 69 6.473 -3.454 10.860 1.00 0.00 C ATOM 649 OD1 ASP A 69 5.917 -2.511 11.468 1.00 0.00 O ATOM 650 OD2 ASP A 69 7.044 -4.387 11.469 1.00 0.00 O ATOM 0 H ASP A 69 6.051 -0.997 9.430 1.00 0.00 H new ATOM 0 HA ASP A 69 8.431 -2.617 9.037 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.440 -3.257 8.988 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.727 -4.446 8.973 1.00 0.00 H new ATOM 655 N ALA A 70 8.414 -1.925 6.525 1.00 0.00 N ATOM 656 CA ALA A 70 8.505 -1.826 5.056 1.00 0.00 C ATOM 657 C ALA A 70 8.482 -3.211 4.393 1.00 0.00 C ATOM 658 O ALA A 70 7.777 -3.419 3.406 1.00 0.00 O ATOM 659 CB ALA A 70 9.764 -1.041 4.651 1.00 0.00 C ATOM 0 H ALA A 70 9.214 -1.520 7.011 1.00 0.00 H new ATOM 0 HA ALA A 70 7.628 -1.284 4.701 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.818 -0.976 3.564 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.718 -0.037 5.073 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.649 -1.553 5.028 1.00 0.00 H new ATOM 665 N ALA A 71 9.235 -4.153 4.992 1.00 0.00 N ATOM 666 CA ALA A 71 9.349 -5.541 4.514 1.00 0.00 C ATOM 667 C ALA A 71 7.991 -6.261 4.561 1.00 0.00 C ATOM 668 O ALA A 71 7.586 -6.890 3.585 1.00 0.00 O ATOM 669 CB ALA A 71 10.395 -6.301 5.349 1.00 0.00 C ATOM 0 H ALA A 71 9.786 -3.968 5.830 1.00 0.00 H new ATOM 0 HA ALA A 71 9.674 -5.519 3.474 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.473 -7.327 4.989 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.363 -5.809 5.255 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.091 -6.306 6.396 1.00 0.00 H new ATOM 675 N HIS A 72 7.281 -6.105 5.698 1.00 0.00 N ATOM 676 CA HIS A 72 5.987 -6.778 5.957 1.00 0.00 C ATOM 677 C HIS A 72 4.939 -6.337 4.929 1.00 0.00 C ATOM 678 O HIS A 72 4.349 -7.169 4.226 1.00 0.00 O ATOM 679 CB HIS A 72 5.461 -6.457 7.385 1.00 0.00 C ATOM 680 CG HIS A 72 6.302 -6.965 8.530 1.00 0.00 C ATOM 681 ND1 HIS A 72 5.761 -7.354 9.736 1.00 0.00 N ATOM 682 CD2 HIS A 72 7.640 -7.094 8.671 1.00 0.00 C ATOM 683 CE1 HIS A 72 6.726 -7.693 10.560 1.00 0.00 C ATOM 684 NE2 HIS A 72 7.879 -7.549 9.938 1.00 0.00 N ATOM 0 H HIS A 72 7.588 -5.508 6.465 1.00 0.00 H new ATOM 0 HA HIS A 72 6.155 -7.852 5.875 1.00 0.00 H new ATOM 0 HB2 HIS A 72 5.367 -5.375 7.481 1.00 0.00 H new ATOM 0 HB3 HIS A 72 4.459 -6.874 7.484 1.00 0.00 H new ATOM 0 HD2 HIS A 72 8.385 -6.877 7.920 1.00 0.00 H new ATOM 0 HE1 HIS A 72 6.596 -8.033 11.577 1.00 0.00 H new ATOM 0 HE2 HIS A 72 8.798 -7.745 10.336 1.00 0.00 H new ATOM 693 N ILE A 73 4.757 -5.008 4.838 1.00 0.00 N ATOM 694 CA ILE A 73 3.729 -4.389 3.991 1.00 0.00 C ATOM 695 C ILE A 73 4.007 -4.689 2.508 1.00 0.00 C ATOM 696 O ILE A 73 3.075 -4.985 1.755 1.00 0.00 O ATOM 697 CB ILE A 73 3.648 -2.836 4.220 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.406 -2.485 5.726 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.563 -2.194 3.316 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.095 -2.990 6.308 1.00 0.00 C ATOM 0 H ILE A 73 5.322 -4.333 5.353 1.00 0.00 H new ATOM 0 HA ILE A 73 2.768 -4.820 4.271 1.00 0.00 H new ATOM 0 HB ILE A 73 4.613 -2.415 3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.227 -2.895 6.314 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.442 -1.402 5.840 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.529 -1.119 3.495 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.805 -2.380 2.270 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.592 -2.631 3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.024 -2.695 7.355 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.261 -2.561 5.753 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.059 -4.077 6.234 1.00 0.00 H new ATOM 712 N ALA A 74 5.303 -4.642 2.124 1.00 0.00 N ATOM 713 CA ALA A 74 5.750 -4.891 0.739 1.00 0.00 C ATOM 714 C ALA A 74 5.374 -6.307 0.281 1.00 0.00 C ATOM 715 O ALA A 74 4.944 -6.493 -0.859 1.00 0.00 O ATOM 716 CB ALA A 74 7.263 -4.655 0.592 1.00 0.00 C ATOM 0 H ALA A 74 6.066 -4.430 2.767 1.00 0.00 H new ATOM 0 HA ALA A 74 5.234 -4.180 0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.563 -4.846 -0.438 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.497 -3.623 0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.803 -5.329 1.258 1.00 0.00 H new ATOM 722 N GLU A 75 5.512 -7.287 1.202 1.00 0.00 N ATOM 723 CA GLU A 75 5.119 -8.691 0.951 1.00 0.00 C ATOM 724 C GLU A 75 3.610 -8.804 0.672 1.00 0.00 C ATOM 725 O GLU A 75 3.195 -9.589 -0.187 1.00 0.00 O ATOM 726 CB GLU A 75 5.485 -9.601 2.148 1.00 0.00 C ATOM 727 CG GLU A 75 6.992 -9.777 2.399 1.00 0.00 C ATOM 728 CD GLU A 75 7.278 -10.766 3.540 1.00 0.00 C ATOM 729 OE1 GLU A 75 7.349 -10.343 4.710 1.00 0.00 O ATOM 730 OE2 GLU A 75 7.392 -11.981 3.271 1.00 0.00 O ATOM 0 H GLU A 75 5.896 -7.128 2.134 1.00 0.00 H new ATOM 0 HA GLU A 75 5.671 -9.023 0.072 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.028 -9.191 3.049 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.043 -10.584 1.985 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.472 -10.129 1.486 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.434 -8.810 2.639 1.00 0.00 H new ATOM 737 N ILE A 76 2.810 -8.021 1.412 1.00 0.00 N ATOM 738 CA ILE A 76 1.335 -8.060 1.317 1.00 0.00 C ATOM 739 C ILE A 76 0.846 -7.505 -0.040 1.00 0.00 C ATOM 740 O ILE A 76 0.077 -8.166 -0.744 1.00 0.00 O ATOM 741 CB ILE A 76 0.674 -7.255 2.494 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.195 -7.771 3.871 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.873 -7.330 2.421 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.787 -6.929 5.067 1.00 0.00 C ATOM 0 H ILE A 76 3.161 -7.345 2.091 1.00 0.00 H new ATOM 0 HA ILE A 76 1.032 -9.104 1.393 1.00 0.00 H new ATOM 0 HB ILE A 76 0.960 -6.208 2.392 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.834 -8.788 4.021 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.283 -7.821 3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.304 -6.764 3.247 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.214 -6.908 1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.190 -8.371 2.489 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.196 -7.367 5.977 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.172 -5.916 4.947 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.300 -6.898 5.136 1.00 0.00 H new ATOM 756 N ILE A 77 1.316 -6.291 -0.395 1.00 0.00 N ATOM 757 CA ILE A 77 0.885 -5.584 -1.627 1.00 0.00 C ATOM 758 C ILE A 77 1.398 -6.301 -2.906 1.00 0.00 C ATOM 759 O ILE A 77 0.713 -6.296 -3.940 1.00 0.00 O ATOM 760 CB ILE A 77 1.302 -4.054 -1.609 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.938 -3.325 -2.953 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.794 -3.881 -1.265 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.349 -1.859 -3.036 1.00 0.00 C ATOM 0 H ILE A 77 2.000 -5.773 0.157 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.204 -5.617 -1.649 1.00 0.00 H new ATOM 0 HB ILE A 77 0.721 -3.577 -0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.407 -3.863 -3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.140 -3.391 -3.102 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.046 -2.821 -1.261 1.00 0.00 H new ATOM 0 HG22 ILE A 77 2.992 -4.304 -0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.401 -4.396 -2.010 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.052 -1.452 -4.002 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.859 -1.298 -2.240 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.430 -1.777 -2.925 1.00 0.00 H new ATOM 775 N THR A 78 2.582 -6.950 -2.829 1.00 0.00 N ATOM 776 CA THR A 78 3.118 -7.729 -3.971 1.00 0.00 C ATOM 777 C THR A 78 2.350 -9.064 -4.122 1.00 0.00 C ATOM 778 O THR A 78 2.160 -9.557 -5.240 1.00 0.00 O ATOM 779 CB THR A 78 4.670 -7.959 -3.881 1.00 0.00 C ATOM 780 OG1 THR A 78 5.166 -8.399 -5.154 1.00 0.00 O ATOM 781 CG2 THR A 78 5.078 -8.992 -2.818 1.00 0.00 C ATOM 0 H THR A 78 3.178 -6.951 -2.001 1.00 0.00 H new ATOM 0 HA THR A 78 2.958 -7.133 -4.870 1.00 0.00 H new ATOM 0 HB THR A 78 5.103 -7.002 -3.590 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.134 -8.541 -5.097 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.163 -9.099 -2.812 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.741 -8.657 -1.837 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.620 -9.953 -3.050 1.00 0.00 H new ATOM 789 N ALA A 79 1.863 -9.610 -2.983 1.00 0.00 N ATOM 790 CA ALA A 79 0.980 -10.799 -2.970 1.00 0.00 C ATOM 791 C ALA A 79 -0.425 -10.428 -3.489 1.00 0.00 C ATOM 792 O ALA A 79 -1.172 -11.290 -3.957 1.00 0.00 O ATOM 793 CB ALA A 79 0.899 -11.401 -1.553 1.00 0.00 C ATOM 0 H ALA A 79 2.069 -9.242 -2.054 1.00 0.00 H new ATOM 0 HA ALA A 79 1.404 -11.553 -3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.246 -12.273 -1.565 1.00 0.00 H new ATOM 0 HB2 ALA A 79 1.895 -11.699 -1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.499 -10.657 -0.864 1.00 0.00 H new ATOM 799 N ALA A 80 -0.758 -9.126 -3.395 1.00 0.00 N ATOM 800 CA ALA A 80 -2.006 -8.559 -3.932 1.00 0.00 C ATOM 801 C ALA A 80 -1.958 -8.418 -5.467 1.00 0.00 C ATOM 802 O ALA A 80 -2.999 -8.245 -6.107 1.00 0.00 O ATOM 803 CB ALA A 80 -2.281 -7.196 -3.283 1.00 0.00 C ATOM 0 H ALA A 80 -0.162 -8.434 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.816 -9.247 -3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.206 -6.782 -3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.377 -7.319 -2.204 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.456 -6.517 -3.498 1.00 0.00 H new ATOM 809 N GLY A 81 -0.738 -8.480 -6.037 1.00 0.00 N ATOM 810 CA GLY A 81 -0.534 -8.388 -7.487 1.00 0.00 C ATOM 811 C GLY A 81 -0.108 -6.998 -7.945 1.00 0.00 C ATOM 812 O GLY A 81 -0.301 -6.641 -9.113 1.00 0.00 O ATOM 0 H GLY A 81 0.125 -8.595 -5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.224 -9.111 -7.788 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.457 -8.664 -7.996 1.00 0.00 H new ATOM 816 N TYR A 82 0.469 -6.203 -7.022 1.00 0.00 N ATOM 817 CA TYR A 82 0.961 -4.831 -7.302 1.00 0.00 C ATOM 818 C TYR A 82 2.411 -4.683 -6.817 1.00 0.00 C ATOM 819 O TYR A 82 2.719 -5.068 -5.693 1.00 0.00 O ATOM 820 CB TYR A 82 0.053 -3.782 -6.613 1.00 0.00 C ATOM 821 CG TYR A 82 -1.339 -3.637 -7.247 1.00 0.00 C ATOM 822 CD1 TYR A 82 -2.400 -4.477 -6.885 1.00 0.00 C ATOM 823 CD2 TYR A 82 -1.586 -2.659 -8.212 1.00 0.00 C ATOM 824 CE1 TYR A 82 -3.644 -4.340 -7.460 1.00 0.00 C ATOM 825 CE2 TYR A 82 -2.829 -2.522 -8.784 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.857 -3.362 -8.406 1.00 0.00 C ATOM 827 OH TYR A 82 -5.097 -3.225 -8.985 1.00 0.00 O ATOM 0 H TYR A 82 0.610 -6.493 -6.054 1.00 0.00 H new ATOM 0 HA TYR A 82 0.931 -4.660 -8.378 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -0.065 -4.054 -5.564 1.00 0.00 H new ATOM 0 HB3 TYR A 82 0.553 -2.814 -6.637 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -2.240 -5.245 -6.143 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -0.787 -1.998 -8.515 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -4.450 -4.998 -7.170 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -3.001 -1.758 -9.528 1.00 0.00 H new ATOM 0 HH TYR A 82 -5.788 -3.508 -8.350 1.00 0.00 H new ATOM 837 N THR A 83 3.284 -4.108 -7.661 1.00 0.00 N ATOM 838 CA THR A 83 4.713 -3.899 -7.343 1.00 0.00 C ATOM 839 C THR A 83 4.924 -2.524 -6.655 1.00 0.00 C ATOM 840 O THR A 83 4.800 -1.489 -7.306 1.00 0.00 O ATOM 841 CB THR A 83 5.577 -4.001 -8.648 1.00 0.00 C ATOM 842 OG1 THR A 83 5.016 -3.147 -9.664 1.00 0.00 O ATOM 843 CG2 THR A 83 5.653 -5.448 -9.172 1.00 0.00 C ATOM 0 H THR A 83 3.021 -3.773 -8.588 1.00 0.00 H new ATOM 0 HA THR A 83 5.033 -4.678 -6.651 1.00 0.00 H new ATOM 0 HB THR A 83 6.590 -3.681 -8.406 1.00 0.00 H new ATOM 0 HG1 THR A 83 4.756 -2.291 -9.265 1.00 0.00 H new ATOM 0 HG21 THR A 83 6.260 -5.476 -10.077 1.00 0.00 H new ATOM 0 HG22 THR A 83 6.104 -6.087 -8.413 1.00 0.00 H new ATOM 0 HG23 THR A 83 4.649 -5.806 -9.398 1.00 0.00 H new ATOM 851 N PRO A 84 5.219 -2.487 -5.312 1.00 0.00 N ATOM 852 CA PRO A 84 5.462 -1.212 -4.573 1.00 0.00 C ATOM 853 C PRO A 84 6.875 -0.621 -4.803 1.00 0.00 C ATOM 854 O PRO A 84 7.158 0.502 -4.365 1.00 0.00 O ATOM 855 CB PRO A 84 5.283 -1.656 -3.106 1.00 0.00 C ATOM 856 CG PRO A 84 5.807 -3.060 -3.094 1.00 0.00 C ATOM 857 CD PRO A 84 5.320 -3.667 -4.396 1.00 0.00 C ATOM 0 HA PRO A 84 4.795 -0.413 -4.896 1.00 0.00 H new ATOM 0 HB2 PRO A 84 5.840 -1.015 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 84 4.238 -1.616 -2.800 1.00 0.00 H new ATOM 0 HG2 PRO A 84 6.895 -3.075 -3.033 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.432 -3.615 -2.234 1.00 0.00 H new ATOM 0 HD2 PRO A 84 6.017 -4.413 -4.777 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.358 -4.164 -4.273 1.00 0.00 H new ATOM 865 N GLU A 85 7.737 -1.395 -5.479 1.00 0.00 N ATOM 866 CA GLU A 85 9.155 -1.073 -5.675 1.00 0.00 C ATOM 867 C GLU A 85 9.582 -1.608 -7.060 1.00 0.00 C ATOM 868 O GLU A 85 9.504 -2.834 -7.280 1.00 0.00 O ATOM 869 CB GLU A 85 9.981 -1.705 -4.503 1.00 0.00 C ATOM 870 CG GLU A 85 11.502 -1.374 -4.461 1.00 0.00 C ATOM 871 CD GLU A 85 12.374 -2.235 -5.406 1.00 0.00 C ATOM 872 OE1 GLU A 85 12.392 -3.473 -5.239 1.00 0.00 O ATOM 873 OE2 GLU A 85 13.025 -1.689 -6.322 1.00 0.00 O ATOM 874 OXT GLU A 85 10.001 -0.812 -7.917 1.00 0.00 O ATOM 0 H GLU A 85 7.462 -2.277 -5.911 1.00 0.00 H new ATOM 0 HA GLU A 85 9.336 0.002 -5.658 1.00 0.00 H new ATOM 0 HB2 GLU A 85 9.537 -1.383 -3.561 1.00 0.00 H new ATOM 0 HB3 GLU A 85 9.870 -2.788 -4.554 1.00 0.00 H new ATOM 0 HG2 GLU A 85 11.639 -0.324 -4.718 1.00 0.00 H new ATOM 0 HG3 GLU A 85 11.860 -1.502 -3.440 1.00 0.00 H new TER 881 GLU A 85