USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=14 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 HE2:sc= 0.434 K(o=1.1,f=-2.4!) USER MOD Set 1.2: A 61 THR OG1 : rot 71:sc= 0.715 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 169:sc= -1.56 (180deg=-1.77) USER MOD Single : A 32 THR OG1 : rot -160:sc=-0.00818 USER MOD Single : A 33 CYS SG : rot 180:sc= 0.261 USER MOD Single : A 35 HIS : no HD1:sc=-0.00302 X(o=-0.003,f=0) USER MOD Single : A 36 CYS SG : rot 180:sc= -0.188 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -171:sc= 0.618 (180deg=0.542) USER MOD Single : A 47 THR OG1 : rot 106:sc= 1.04 USER MOD Single : A 54 HIS : no HD1:sc= 0.0847 K(o=0.085,f=-0.53) USER MOD Single : A 59 SER OG : rot 80:sc= 0.311 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 2.613 11.261 6.728 1.00 0.00 N ATOM 2 CA ALA A 22 3.858 10.483 6.513 1.00 0.00 C ATOM 3 C ALA A 22 3.633 9.001 6.870 1.00 0.00 C ATOM 4 O ALA A 22 2.498 8.575 7.098 1.00 0.00 O ATOM 5 CB ALA A 22 5.010 11.096 7.333 1.00 0.00 C ATOM 0 HA ALA A 22 4.134 10.529 5.459 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.920 10.519 7.170 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.172 12.127 7.018 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.753 11.076 8.392 1.00 0.00 H new ATOM 11 N GLY A 23 4.726 8.222 6.895 1.00 0.00 N ATOM 12 CA GLY A 23 4.680 6.781 7.176 1.00 0.00 C ATOM 13 C GLY A 23 5.568 6.027 6.208 1.00 0.00 C ATOM 14 O GLY A 23 6.528 6.603 5.672 1.00 0.00 O ATOM 0 H GLY A 23 5.667 8.575 6.721 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.004 6.593 8.199 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.654 6.421 7.095 1.00 0.00 H new ATOM 18 N LEU A 24 5.261 4.745 5.972 1.00 0.00 N ATOM 19 CA LEU A 24 5.968 3.945 4.964 1.00 0.00 C ATOM 20 C LEU A 24 5.338 4.238 3.596 1.00 0.00 C ATOM 21 O LEU A 24 4.224 3.785 3.307 1.00 0.00 O ATOM 22 CB LEU A 24 5.846 2.444 5.293 1.00 0.00 C ATOM 23 CG LEU A 24 6.321 1.997 6.704 1.00 0.00 C ATOM 24 CD1 LEU A 24 5.910 0.536 6.974 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.845 2.191 6.884 1.00 0.00 C ATOM 0 H LEU A 24 4.526 4.239 6.467 1.00 0.00 H new ATOM 0 HA LEU A 24 7.027 4.204 4.955 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.801 2.154 5.178 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.415 1.886 4.550 1.00 0.00 H new ATOM 0 HG LEU A 24 5.829 2.634 7.438 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.251 0.240 7.966 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.825 0.448 6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.364 -0.114 6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.138 1.867 7.883 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.378 1.599 6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.095 3.244 6.756 1.00 0.00 H new ATOM 37 N SER A 25 6.049 5.002 2.771 1.00 0.00 N ATOM 38 CA SER A 25 5.560 5.428 1.463 1.00 0.00 C ATOM 39 C SER A 25 6.044 4.445 0.387 1.00 0.00 C ATOM 40 O SER A 25 7.248 4.335 0.131 1.00 0.00 O ATOM 41 CB SER A 25 6.043 6.869 1.186 1.00 0.00 C ATOM 42 OG SER A 25 5.655 7.747 2.239 1.00 0.00 O ATOM 0 H SER A 25 6.984 5.344 2.992 1.00 0.00 H new ATOM 0 HA SER A 25 4.470 5.427 1.445 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.128 6.879 1.080 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.627 7.221 0.242 1.00 0.00 H new ATOM 0 HG SER A 25 5.973 8.653 2.043 1.00 0.00 H new ATOM 48 N PHE A 26 5.098 3.688 -0.189 1.00 0.00 N ATOM 49 CA PHE A 26 5.372 2.737 -1.277 1.00 0.00 C ATOM 50 C PHE A 26 4.910 3.343 -2.598 1.00 0.00 C ATOM 51 O PHE A 26 3.716 3.336 -2.911 1.00 0.00 O ATOM 52 CB PHE A 26 4.647 1.390 -1.012 1.00 0.00 C ATOM 53 CG PHE A 26 5.109 0.719 0.273 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.251 -0.081 0.290 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.428 0.919 1.471 1.00 0.00 C ATOM 56 CE1 PHE A 26 6.687 -0.662 1.459 1.00 0.00 C ATOM 57 CE2 PHE A 26 4.870 0.342 2.638 1.00 0.00 C ATOM 58 CZ PHE A 26 5.999 -0.449 2.634 1.00 0.00 C ATOM 0 H PHE A 26 4.117 3.718 0.088 1.00 0.00 H new ATOM 0 HA PHE A 26 6.443 2.540 -1.327 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.572 1.564 -0.960 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.821 0.717 -1.852 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.800 -0.247 -0.625 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.541 1.535 1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.569 -1.285 1.456 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.332 0.509 3.559 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.344 -0.902 3.552 1.00 0.00 H new ATOM 68 N HIS A 27 5.869 3.871 -3.371 1.00 0.00 N ATOM 69 CA HIS A 27 5.572 4.502 -4.657 1.00 0.00 C ATOM 70 C HIS A 27 5.453 3.408 -5.725 1.00 0.00 C ATOM 71 O HIS A 27 6.452 2.965 -6.303 1.00 0.00 O ATOM 72 CB HIS A 27 6.655 5.548 -5.027 1.00 0.00 C ATOM 73 CG HIS A 27 6.403 6.269 -6.330 1.00 0.00 C ATOM 74 ND1 HIS A 27 5.555 7.349 -6.444 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.894 6.056 -7.576 1.00 0.00 C ATOM 76 CE1 HIS A 27 5.532 7.757 -7.696 1.00 0.00 C ATOM 77 NE2 HIS A 27 6.339 6.994 -8.400 1.00 0.00 N ATOM 0 H HIS A 27 6.859 3.872 -3.124 1.00 0.00 H new ATOM 0 HA HIS A 27 4.627 5.041 -4.593 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.722 6.283 -4.225 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.622 5.048 -5.083 1.00 0.00 H new ATOM 0 HD1 HIS A 27 5.027 7.767 -5.678 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.595 5.286 -7.864 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.948 8.580 -8.080 1.00 0.00 H new ATOM 86 N VAL A 28 4.216 2.935 -5.917 1.00 0.00 N ATOM 87 CA VAL A 28 3.875 2.009 -6.994 1.00 0.00 C ATOM 88 C VAL A 28 3.861 2.828 -8.300 1.00 0.00 C ATOM 89 O VAL A 28 2.874 3.483 -8.616 1.00 0.00 O ATOM 90 CB VAL A 28 2.476 1.311 -6.744 1.00 0.00 C ATOM 91 CG1 VAL A 28 2.231 0.153 -7.741 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.325 0.826 -5.280 1.00 0.00 C ATOM 0 H VAL A 28 3.424 3.187 -5.326 1.00 0.00 H new ATOM 0 HA VAL A 28 4.608 1.204 -7.047 1.00 0.00 H new ATOM 0 HB VAL A 28 1.711 2.067 -6.918 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.261 -0.302 -7.539 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.245 0.541 -8.760 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.014 -0.597 -7.628 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.351 0.353 -5.152 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.111 0.106 -5.052 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.407 1.677 -4.604 1.00 0.00 H new ATOM 102 N GLU A 29 4.997 2.844 -9.006 1.00 0.00 N ATOM 103 CA GLU A 29 5.206 3.718 -10.187 1.00 0.00 C ATOM 104 C GLU A 29 4.248 3.384 -11.353 1.00 0.00 C ATOM 105 O GLU A 29 4.019 4.222 -12.225 1.00 0.00 O ATOM 106 CB GLU A 29 6.680 3.630 -10.646 1.00 0.00 C ATOM 107 CG GLU A 29 7.165 2.195 -10.932 1.00 0.00 C ATOM 108 CD GLU A 29 8.589 2.151 -11.496 1.00 0.00 C ATOM 109 OE1 GLU A 29 9.557 2.228 -10.712 1.00 0.00 O ATOM 110 OE2 GLU A 29 8.748 2.055 -12.731 1.00 0.00 O ATOM 0 H GLU A 29 5.801 2.257 -8.783 1.00 0.00 H new ATOM 0 HA GLU A 29 4.978 4.740 -9.884 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.805 4.231 -11.547 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.316 4.071 -9.878 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.126 1.613 -10.011 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.484 1.720 -11.639 1.00 0.00 H new ATOM 117 N ASP A 30 3.695 2.161 -11.353 1.00 0.00 N ATOM 118 CA ASP A 30 2.740 1.680 -12.382 1.00 0.00 C ATOM 119 C ASP A 30 1.326 1.503 -11.779 1.00 0.00 C ATOM 120 O ASP A 30 0.493 0.770 -12.328 1.00 0.00 O ATOM 121 CB ASP A 30 3.271 0.349 -12.985 1.00 0.00 C ATOM 122 CG ASP A 30 3.278 -0.826 -11.983 1.00 0.00 C ATOM 123 OD1 ASP A 30 3.964 -0.737 -10.941 1.00 0.00 O ATOM 124 OD2 ASP A 30 2.589 -1.839 -12.234 1.00 0.00 O ATOM 0 H ASP A 30 3.896 1.466 -10.634 1.00 0.00 H new ATOM 0 HA ASP A 30 2.658 2.420 -13.178 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.657 0.079 -13.844 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.284 0.506 -13.354 1.00 0.00 H new ATOM 129 N MET A 31 1.058 2.232 -10.675 1.00 0.00 N ATOM 130 CA MET A 31 -0.184 2.113 -9.874 1.00 0.00 C ATOM 131 C MET A 31 -1.465 2.366 -10.693 1.00 0.00 C ATOM 132 O MET A 31 -1.505 3.235 -11.572 1.00 0.00 O ATOM 133 CB MET A 31 -0.144 3.102 -8.680 1.00 0.00 C ATOM 134 CG MET A 31 -1.348 3.048 -7.742 1.00 0.00 C ATOM 135 SD MET A 31 -1.294 4.323 -6.475 1.00 0.00 S ATOM 136 CE MET A 31 -2.965 4.235 -5.850 1.00 0.00 C ATOM 0 H MET A 31 1.705 2.930 -10.308 1.00 0.00 H new ATOM 0 HA MET A 31 -0.222 1.082 -9.521 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.757 2.906 -8.098 1.00 0.00 H new ATOM 0 HB3 MET A 31 -0.056 4.115 -9.072 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.263 3.158 -8.324 1.00 0.00 H new ATOM 0 HG3 MET A 31 -1.389 2.069 -7.265 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.042 4.820 -4.934 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.653 4.634 -6.595 1.00 0.00 H new ATOM 0 HE3 MET A 31 -3.221 3.196 -5.640 1.00 0.00 H new ATOM 146 N THR A 32 -2.501 1.582 -10.379 1.00 0.00 N ATOM 147 CA THR A 32 -3.842 1.751 -10.930 1.00 0.00 C ATOM 148 C THR A 32 -4.606 2.861 -10.169 1.00 0.00 C ATOM 149 O THR A 32 -4.456 2.995 -8.948 1.00 0.00 O ATOM 150 CB THR A 32 -4.619 0.402 -10.837 1.00 0.00 C ATOM 151 OG1 THR A 32 -4.605 -0.079 -9.479 1.00 0.00 O ATOM 152 CG2 THR A 32 -4.015 -0.682 -11.750 1.00 0.00 C ATOM 0 H THR A 32 -2.427 0.802 -9.726 1.00 0.00 H new ATOM 0 HA THR A 32 -3.760 2.048 -11.976 1.00 0.00 H new ATOM 0 HB THR A 32 -5.640 0.598 -11.166 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.799 -1.040 -9.470 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.590 -1.603 -11.651 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.047 -0.344 -12.786 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.981 -0.867 -11.460 1.00 0.00 H new ATOM 160 N CYS A 33 -5.437 3.627 -10.902 1.00 0.00 N ATOM 161 CA CYS A 33 -6.293 4.694 -10.334 1.00 0.00 C ATOM 162 C CYS A 33 -7.476 4.066 -9.546 1.00 0.00 C ATOM 163 O CYS A 33 -7.491 2.847 -9.331 1.00 0.00 O ATOM 164 CB CYS A 33 -6.770 5.611 -11.497 1.00 0.00 C ATOM 165 SG CYS A 33 -7.686 7.092 -11.006 1.00 0.00 S ATOM 0 H CYS A 33 -5.536 3.524 -11.912 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.735 5.304 -9.623 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.897 5.920 -12.072 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.399 5.022 -12.164 1.00 0.00 H new ATOM 0 HG CYS A 33 -8.021 7.766 -12.066 1.00 0.00 H new ATOM 171 N GLY A 34 -8.459 4.903 -9.132 1.00 0.00 N ATOM 172 CA GLY A 34 -9.556 4.513 -8.227 1.00 0.00 C ATOM 173 C GLY A 34 -10.315 3.229 -8.581 1.00 0.00 C ATOM 174 O GLY A 34 -10.879 2.594 -7.681 1.00 0.00 O ATOM 0 H GLY A 34 -8.508 5.879 -9.424 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.146 4.400 -7.223 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.273 5.333 -8.188 1.00 0.00 H new ATOM 178 N HIS A 35 -10.313 2.840 -9.879 1.00 0.00 N ATOM 179 CA HIS A 35 -10.949 1.588 -10.360 1.00 0.00 C ATOM 180 C HIS A 35 -10.373 0.331 -9.676 1.00 0.00 C ATOM 181 O HIS A 35 -11.095 -0.651 -9.468 1.00 0.00 O ATOM 182 CB HIS A 35 -10.805 1.450 -11.901 1.00 0.00 C ATOM 183 CG HIS A 35 -11.631 2.422 -12.708 1.00 0.00 C ATOM 184 ND1 HIS A 35 -11.250 2.895 -13.949 1.00 0.00 N ATOM 185 CD2 HIS A 35 -12.844 2.977 -12.463 1.00 0.00 C ATOM 186 CE1 HIS A 35 -12.183 3.695 -14.418 1.00 0.00 C ATOM 187 NE2 HIS A 35 -13.160 3.762 -13.539 1.00 0.00 N ATOM 0 H HIS A 35 -9.872 3.383 -10.621 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.004 1.659 -10.095 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.756 1.581 -12.166 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -11.082 0.436 -12.187 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -13.449 2.827 -11.581 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.152 4.211 -15.366 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -14.014 4.310 -13.643 1.00 0.00 H new ATOM 196 N CYS A 36 -9.071 0.360 -9.353 1.00 0.00 N ATOM 197 CA CYS A 36 -8.387 -0.756 -8.672 1.00 0.00 C ATOM 198 C CYS A 36 -7.431 -0.253 -7.569 1.00 0.00 C ATOM 199 O CYS A 36 -6.575 -1.006 -7.109 1.00 0.00 O ATOM 200 CB CYS A 36 -7.643 -1.614 -9.720 1.00 0.00 C ATOM 201 SG CYS A 36 -8.720 -2.262 -11.019 1.00 0.00 S ATOM 0 H CYS A 36 -8.462 1.153 -9.555 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.134 -1.374 -8.173 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.857 -1.013 -10.177 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.155 -2.447 -9.215 1.00 0.00 H new ATOM 0 HG CYS A 36 -8.016 -2.967 -11.855 1.00 0.00 H new ATOM 207 N ALA A 37 -7.578 1.022 -7.146 1.00 0.00 N ATOM 208 CA ALA A 37 -6.809 1.580 -6.008 1.00 0.00 C ATOM 209 C ALA A 37 -7.342 1.043 -4.667 1.00 0.00 C ATOM 210 O ALA A 37 -6.567 0.828 -3.731 1.00 0.00 O ATOM 211 CB ALA A 37 -6.839 3.118 -6.022 1.00 0.00 C ATOM 0 H ALA A 37 -8.223 1.686 -7.575 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.773 1.258 -6.118 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.267 3.501 -5.177 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.401 3.482 -6.951 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.870 3.462 -5.948 1.00 0.00 H new ATOM 217 N GLY A 38 -8.669 0.820 -4.608 1.00 0.00 N ATOM 218 CA GLY A 38 -9.354 0.391 -3.385 1.00 0.00 C ATOM 219 C GLY A 38 -8.955 -1.003 -2.914 1.00 0.00 C ATOM 220 O GLY A 38 -8.834 -1.241 -1.708 1.00 0.00 O ATOM 0 H GLY A 38 -9.291 0.933 -5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.143 1.107 -2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.430 0.413 -3.556 1.00 0.00 H new ATOM 224 N VAL A 39 -8.747 -1.923 -3.870 1.00 0.00 N ATOM 225 CA VAL A 39 -8.305 -3.305 -3.575 1.00 0.00 C ATOM 226 C VAL A 39 -6.845 -3.320 -3.067 1.00 0.00 C ATOM 227 O VAL A 39 -6.474 -4.197 -2.284 1.00 0.00 O ATOM 228 CB VAL A 39 -8.483 -4.259 -4.824 1.00 0.00 C ATOM 229 CG1 VAL A 39 -7.660 -3.785 -6.041 1.00 0.00 C ATOM 230 CG2 VAL A 39 -8.160 -5.739 -4.475 1.00 0.00 C ATOM 0 H VAL A 39 -8.878 -1.736 -4.864 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.946 -3.690 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.536 -4.207 -5.102 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.814 -4.471 -6.874 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.982 -2.785 -6.331 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.602 -3.764 -5.779 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.295 -6.360 -5.361 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.128 -5.815 -4.132 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.830 -6.081 -3.687 1.00 0.00 H new ATOM 240 N ILE A 40 -6.035 -2.326 -3.499 1.00 0.00 N ATOM 241 CA ILE A 40 -4.645 -2.148 -3.023 1.00 0.00 C ATOM 242 C ILE A 40 -4.646 -1.727 -1.530 1.00 0.00 C ATOM 243 O ILE A 40 -3.837 -2.219 -0.727 1.00 0.00 O ATOM 244 CB ILE A 40 -3.874 -1.064 -3.877 1.00 0.00 C ATOM 245 CG1 ILE A 40 -3.895 -1.411 -5.400 1.00 0.00 C ATOM 246 CG2 ILE A 40 -2.421 -0.888 -3.377 1.00 0.00 C ATOM 247 CD1 ILE A 40 -3.241 -0.373 -6.310 1.00 0.00 C ATOM 0 H ILE A 40 -6.325 -1.628 -4.184 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.130 -3.102 -3.138 1.00 0.00 H new ATOM 0 HB ILE A 40 -4.397 -0.117 -3.744 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.393 -2.367 -5.546 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.931 -1.544 -5.712 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.916 -0.136 -3.984 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.431 -0.567 -2.335 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.891 -1.837 -3.459 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.306 -0.705 -7.346 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.756 0.582 -6.201 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -2.194 -0.254 -6.033 1.00 0.00 H new ATOM 259 N LYS A 41 -5.581 -0.813 -1.187 1.00 0.00 N ATOM 260 CA LYS A 41 -5.782 -0.320 0.191 1.00 0.00 C ATOM 261 C LYS A 41 -6.194 -1.475 1.111 1.00 0.00 C ATOM 262 O LYS A 41 -5.570 -1.713 2.150 1.00 0.00 O ATOM 263 CB LYS A 41 -6.882 0.776 0.221 1.00 0.00 C ATOM 264 CG LYS A 41 -6.611 1.979 -0.695 1.00 0.00 C ATOM 265 CD LYS A 41 -7.804 2.956 -0.767 1.00 0.00 C ATOM 266 CE LYS A 41 -7.650 4.002 -1.885 1.00 0.00 C ATOM 267 NZ LYS A 41 -8.790 4.955 -1.907 1.00 0.00 N ATOM 0 H LYS A 41 -6.220 -0.395 -1.863 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.842 0.106 0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.833 0.326 -0.064 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.993 1.133 1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.731 2.513 -0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.379 1.621 -1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.722 2.391 -0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.908 3.467 0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.719 4.551 -1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.579 3.497 -2.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.651 5.645 -2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.675 4.433 -2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.842 5.455 -0.997 1.00 0.00 H new ATOM 281 N GLY A 42 -7.239 -2.197 0.664 1.00 0.00 N ATOM 282 CA GLY A 42 -7.823 -3.305 1.414 1.00 0.00 C ATOM 283 C GLY A 42 -6.873 -4.488 1.569 1.00 0.00 C ATOM 284 O GLY A 42 -6.920 -5.190 2.585 1.00 0.00 O ATOM 0 H GLY A 42 -7.697 -2.021 -0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.118 -2.952 2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.730 -3.639 0.911 1.00 0.00 H new ATOM 288 N ALA A 43 -5.996 -4.680 0.562 1.00 0.00 N ATOM 289 CA ALA A 43 -4.990 -5.757 0.540 1.00 0.00 C ATOM 290 C ALA A 43 -4.111 -5.706 1.791 1.00 0.00 C ATOM 291 O ALA A 43 -3.953 -6.706 2.492 1.00 0.00 O ATOM 292 CB ALA A 43 -4.124 -5.645 -0.725 1.00 0.00 C ATOM 0 H ALA A 43 -5.968 -4.085 -0.266 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.511 -6.714 0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.384 -6.445 -0.731 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.757 -5.729 -1.608 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.616 -4.681 -0.734 1.00 0.00 H new ATOM 298 N ILE A 44 -3.571 -4.512 2.066 1.00 0.00 N ATOM 299 CA ILE A 44 -2.706 -4.270 3.228 1.00 0.00 C ATOM 300 C ILE A 44 -3.537 -4.224 4.523 1.00 0.00 C ATOM 301 O ILE A 44 -3.241 -4.947 5.477 1.00 0.00 O ATOM 302 CB ILE A 44 -1.891 -2.941 3.058 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.079 -2.956 1.721 1.00 0.00 C ATOM 304 CG2 ILE A 44 -0.961 -2.700 4.282 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.373 -1.651 1.389 1.00 0.00 C ATOM 0 H ILE A 44 -3.722 -3.685 1.488 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.999 -5.097 3.296 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.596 -2.111 3.010 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.336 -3.752 1.773 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.756 -3.205 0.904 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.406 -1.772 4.140 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.563 -2.628 5.188 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.261 -3.530 4.376 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.163 -1.757 0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.109 -0.852 1.300 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.334 -1.407 2.182 1.00 0.00 H new ATOM 317 N GLU A 45 -4.599 -3.395 4.503 1.00 0.00 N ATOM 318 CA GLU A 45 -5.407 -3.046 5.690 1.00 0.00 C ATOM 319 C GLU A 45 -5.985 -4.285 6.403 1.00 0.00 C ATOM 320 O GLU A 45 -5.739 -4.491 7.595 1.00 0.00 O ATOM 321 CB GLU A 45 -6.549 -2.081 5.274 1.00 0.00 C ATOM 322 CG GLU A 45 -7.406 -1.548 6.446 1.00 0.00 C ATOM 323 CD GLU A 45 -8.613 -0.716 5.982 1.00 0.00 C ATOM 324 OE1 GLU A 45 -9.660 -1.315 5.648 1.00 0.00 O ATOM 325 OE2 GLU A 45 -8.526 0.532 5.940 1.00 0.00 O ATOM 0 H GLU A 45 -4.925 -2.942 3.649 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.745 -2.556 6.404 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.114 -1.233 4.745 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.202 -2.596 4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.760 -2.390 7.041 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.780 -0.938 7.097 1.00 0.00 H new ATOM 332 N LYS A 46 -6.709 -5.127 5.648 1.00 0.00 N ATOM 333 CA LYS A 46 -7.406 -6.315 6.206 1.00 0.00 C ATOM 334 C LYS A 46 -6.410 -7.418 6.659 1.00 0.00 C ATOM 335 O LYS A 46 -6.807 -8.361 7.352 1.00 0.00 O ATOM 336 CB LYS A 46 -8.440 -6.910 5.195 1.00 0.00 C ATOM 337 CG LYS A 46 -9.761 -6.106 5.013 1.00 0.00 C ATOM 338 CD LYS A 46 -9.587 -4.785 4.242 1.00 0.00 C ATOM 339 CE LYS A 46 -10.914 -4.061 3.966 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.544 -3.552 5.207 1.00 0.00 N ATOM 0 H LYS A 46 -6.832 -5.012 4.642 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.946 -5.965 7.085 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.956 -7.000 4.222 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.694 -7.919 5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.484 -6.729 4.487 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.181 -5.889 5.995 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.933 -4.124 4.811 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.089 -4.989 3.294 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.737 -3.230 3.283 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.601 -4.744 3.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.502 -3.208 4.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.599 -4.318 5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.974 -2.772 5.591 1.00 0.00 H new ATOM 354 N THR A 47 -5.138 -7.303 6.247 1.00 0.00 N ATOM 355 CA THR A 47 -4.069 -8.247 6.637 1.00 0.00 C ATOM 356 C THR A 47 -3.370 -7.767 7.928 1.00 0.00 C ATOM 357 O THR A 47 -3.024 -8.579 8.793 1.00 0.00 O ATOM 358 CB THR A 47 -3.038 -8.426 5.474 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.734 -8.854 4.293 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.940 -9.456 5.799 1.00 0.00 C ATOM 0 H THR A 47 -4.817 -6.554 5.634 1.00 0.00 H new ATOM 0 HA THR A 47 -4.521 -9.219 6.836 1.00 0.00 H new ATOM 0 HB THR A 47 -2.551 -7.462 5.325 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.796 -8.107 3.661 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.255 -9.536 4.955 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.390 -9.134 6.683 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.397 -10.427 5.989 1.00 0.00 H new ATOM 368 N VAL A 48 -3.185 -6.442 8.061 1.00 0.00 N ATOM 369 CA VAL A 48 -2.545 -5.821 9.244 1.00 0.00 C ATOM 370 C VAL A 48 -3.375 -4.600 9.734 1.00 0.00 C ATOM 371 O VAL A 48 -3.226 -3.480 9.220 1.00 0.00 O ATOM 372 CB VAL A 48 -1.030 -5.421 8.977 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.106 -6.668 8.965 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.876 -4.632 7.654 1.00 0.00 C ATOM 0 H VAL A 48 -3.474 -5.767 7.353 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.530 -6.571 10.035 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.724 -4.775 9.800 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.922 -6.357 8.780 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.164 -7.173 9.929 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.426 -7.350 8.178 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.173 -4.375 7.504 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.222 -5.245 6.822 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.470 -3.719 7.703 1.00 0.00 H new ATOM 384 N PRO A 49 -4.332 -4.819 10.701 1.00 0.00 N ATOM 385 CA PRO A 49 -5.048 -3.711 11.384 1.00 0.00 C ATOM 386 C PRO A 49 -4.065 -2.753 12.096 1.00 0.00 C ATOM 387 O PRO A 49 -3.130 -3.205 12.766 1.00 0.00 O ATOM 388 CB PRO A 49 -5.964 -4.440 12.404 1.00 0.00 C ATOM 389 CG PRO A 49 -6.135 -5.819 11.835 1.00 0.00 C ATOM 390 CD PRO A 49 -4.814 -6.148 11.174 1.00 0.00 C ATOM 0 HA PRO A 49 -5.605 -3.082 10.690 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.509 -4.472 13.394 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.923 -3.932 12.510 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.373 -6.540 12.617 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.953 -5.848 11.115 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.115 -6.604 11.875 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.940 -6.848 10.348 1.00 0.00 H new ATOM 398 N GLY A 50 -4.285 -1.440 11.933 1.00 0.00 N ATOM 399 CA GLY A 50 -3.407 -0.413 12.508 1.00 0.00 C ATOM 400 C GLY A 50 -2.621 0.325 11.436 1.00 0.00 C ATOM 401 O GLY A 50 -2.275 1.501 11.616 1.00 0.00 O ATOM 0 H GLY A 50 -5.071 -1.063 11.403 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.005 0.300 13.075 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -2.715 -0.878 13.210 1.00 0.00 H new ATOM 405 N ALA A 51 -2.329 -0.370 10.316 1.00 0.00 N ATOM 406 CA ALA A 51 -1.655 0.239 9.160 1.00 0.00 C ATOM 407 C ALA A 51 -2.648 1.148 8.414 1.00 0.00 C ATOM 408 O ALA A 51 -3.583 0.657 7.761 1.00 0.00 O ATOM 409 CB ALA A 51 -1.089 -0.847 8.232 1.00 0.00 C ATOM 0 H ALA A 51 -2.553 -1.357 10.192 1.00 0.00 H new ATOM 0 HA ALA A 51 -0.816 0.844 9.505 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.594 -0.377 7.382 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.370 -1.455 8.780 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.901 -1.480 7.874 1.00 0.00 H new ATOM 415 N ALA A 52 -2.460 2.473 8.552 1.00 0.00 N ATOM 416 CA ALA A 52 -3.329 3.470 7.924 1.00 0.00 C ATOM 417 C ALA A 52 -2.970 3.602 6.442 1.00 0.00 C ATOM 418 O ALA A 52 -2.024 4.306 6.092 1.00 0.00 O ATOM 419 CB ALA A 52 -3.206 4.819 8.657 1.00 0.00 C ATOM 0 H ALA A 52 -1.702 2.876 9.102 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.368 3.148 7.997 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.857 5.552 8.181 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.500 4.695 9.699 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.174 5.166 8.610 1.00 0.00 H new ATOM 425 N VAL A 53 -3.751 2.940 5.581 1.00 0.00 N ATOM 426 CA VAL A 53 -3.443 2.817 4.149 1.00 0.00 C ATOM 427 C VAL A 53 -3.952 4.053 3.394 1.00 0.00 C ATOM 428 O VAL A 53 -5.098 4.485 3.584 1.00 0.00 O ATOM 429 CB VAL A 53 -4.064 1.493 3.544 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.431 0.238 4.191 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.604 1.443 3.692 1.00 0.00 C ATOM 0 H VAL A 53 -4.615 2.474 5.856 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.361 2.756 4.033 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.834 1.501 2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.875 -0.658 3.758 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.357 0.236 4.006 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.615 0.251 5.265 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.981 0.515 3.261 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -5.870 1.487 4.748 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.047 2.291 3.171 1.00 0.00 H new ATOM 441 N HIS A 54 -3.077 4.663 2.587 1.00 0.00 N ATOM 442 CA HIS A 54 -3.445 5.787 1.735 1.00 0.00 C ATOM 443 C HIS A 54 -2.874 5.533 0.352 1.00 0.00 C ATOM 444 O HIS A 54 -1.713 5.838 0.093 1.00 0.00 O ATOM 445 CB HIS A 54 -2.914 7.122 2.333 1.00 0.00 C ATOM 446 CG HIS A 54 -3.236 8.353 1.510 1.00 0.00 C ATOM 447 ND1 HIS A 54 -4.322 9.162 1.756 1.00 0.00 N ATOM 448 CD2 HIS A 54 -2.609 8.904 0.435 1.00 0.00 C ATOM 449 CE1 HIS A 54 -4.348 10.142 0.880 1.00 0.00 C ATOM 450 NE2 HIS A 54 -3.322 10.008 0.070 1.00 0.00 N ATOM 0 H HIS A 54 -2.098 4.388 2.510 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.529 5.877 1.671 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.332 7.249 3.332 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.832 7.049 2.447 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.712 8.535 -0.041 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -5.089 10.926 0.834 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -3.095 10.629 -0.706 1.00 0.00 H new ATOM 459 N ALA A 55 -3.697 4.981 -0.537 1.00 0.00 N ATOM 460 CA ALA A 55 -3.328 4.798 -1.936 1.00 0.00 C ATOM 461 C ALA A 55 -3.802 6.033 -2.697 1.00 0.00 C ATOM 462 O ALA A 55 -5.018 6.278 -2.782 1.00 0.00 O ATOM 463 CB ALA A 55 -3.950 3.508 -2.485 1.00 0.00 C ATOM 0 H ALA A 55 -4.634 4.650 -0.308 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.249 4.694 -2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.667 3.384 -3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.590 2.656 -1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.036 3.566 -2.408 1.00 0.00 H new ATOM 469 N ASP A 56 -2.848 6.821 -3.220 1.00 0.00 N ATOM 470 CA ASP A 56 -3.140 8.091 -3.891 1.00 0.00 C ATOM 471 C ASP A 56 -2.971 7.871 -5.395 1.00 0.00 C ATOM 472 O ASP A 56 -1.836 7.712 -5.844 1.00 0.00 O ATOM 473 CB ASP A 56 -2.185 9.209 -3.382 1.00 0.00 C ATOM 474 CG ASP A 56 -2.709 10.626 -3.700 1.00 0.00 C ATOM 475 OD1 ASP A 56 -2.538 11.103 -4.840 1.00 0.00 O ATOM 476 OD2 ASP A 56 -3.312 11.266 -2.805 1.00 0.00 O ATOM 0 H ASP A 56 -1.854 6.592 -3.188 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.158 8.413 -3.672 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.054 9.107 -2.305 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.203 9.078 -3.837 1.00 0.00 H new ATOM 481 N PRO A 57 -4.092 7.783 -6.187 1.00 0.00 N ATOM 482 CA PRO A 57 -4.036 7.585 -7.658 1.00 0.00 C ATOM 483 C PRO A 57 -3.155 8.614 -8.388 1.00 0.00 C ATOM 484 O PRO A 57 -2.438 8.260 -9.316 1.00 0.00 O ATOM 485 CB PRO A 57 -5.519 7.701 -8.093 1.00 0.00 C ATOM 486 CG PRO A 57 -6.282 7.260 -6.886 1.00 0.00 C ATOM 487 CD PRO A 57 -5.501 7.809 -5.711 1.00 0.00 C ATOM 0 HA PRO A 57 -3.577 6.630 -7.914 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.774 8.722 -8.376 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.733 7.069 -8.955 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.301 7.647 -6.899 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.355 6.173 -6.839 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.819 8.819 -5.455 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.635 7.197 -4.819 1.00 0.00 H new ATOM 495 N ALA A 58 -3.204 9.877 -7.924 1.00 0.00 N ATOM 496 CA ALA A 58 -2.479 10.998 -8.553 1.00 0.00 C ATOM 497 C ALA A 58 -0.957 10.895 -8.306 1.00 0.00 C ATOM 498 O ALA A 58 -0.156 11.057 -9.231 1.00 0.00 O ATOM 499 CB ALA A 58 -3.031 12.338 -8.033 1.00 0.00 C ATOM 0 H ALA A 58 -3.746 10.149 -7.104 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.637 10.947 -9.630 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.491 13.161 -8.502 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.091 12.414 -8.277 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.903 12.389 -6.952 1.00 0.00 H new ATOM 505 N SER A 59 -0.585 10.598 -7.050 1.00 0.00 N ATOM 506 CA SER A 59 0.828 10.516 -6.616 1.00 0.00 C ATOM 507 C SER A 59 1.434 9.134 -6.921 1.00 0.00 C ATOM 508 O SER A 59 2.663 8.983 -6.911 1.00 0.00 O ATOM 509 CB SER A 59 0.930 10.816 -5.104 1.00 0.00 C ATOM 510 OG SER A 59 0.342 12.072 -4.791 1.00 0.00 O ATOM 0 H SER A 59 -1.253 10.407 -6.303 1.00 0.00 H new ATOM 0 HA SER A 59 1.396 11.260 -7.175 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.433 10.027 -4.539 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.977 10.815 -4.800 1.00 0.00 H new ATOM 0 HG SER A 59 -0.632 11.974 -4.742 1.00 0.00 H new ATOM 516 N ARG A 60 0.548 8.136 -7.159 1.00 0.00 N ATOM 517 CA ARG A 60 0.920 6.728 -7.442 1.00 0.00 C ATOM 518 C ARG A 60 1.625 6.097 -6.210 1.00 0.00 C ATOM 519 O ARG A 60 2.556 5.300 -6.359 1.00 0.00 O ATOM 520 CB ARG A 60 1.820 6.611 -8.728 1.00 0.00 C ATOM 521 CG ARG A 60 1.214 7.144 -10.050 1.00 0.00 C ATOM 522 CD ARG A 60 -0.064 6.400 -10.493 1.00 0.00 C ATOM 523 NE ARG A 60 -0.410 6.667 -11.910 1.00 0.00 N ATOM 524 CZ ARG A 60 -0.944 7.804 -12.411 1.00 0.00 C ATOM 525 NH1 ARG A 60 -1.227 8.835 -11.629 1.00 0.00 N ATOM 526 NH2 ARG A 60 -1.192 7.891 -13.715 1.00 0.00 N ATOM 0 H ARG A 60 -0.460 8.289 -7.160 1.00 0.00 H new ATOM 0 HA ARG A 60 0.003 6.173 -7.640 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.752 7.144 -8.541 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.077 5.561 -8.870 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.985 8.203 -9.933 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.961 7.065 -10.839 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.075 5.328 -10.351 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.896 6.701 -9.856 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.226 5.916 -12.575 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -1.042 8.781 -10.627 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.629 9.683 -12.029 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -0.980 7.104 -14.328 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.595 8.745 -14.102 1.00 0.00 H new ATOM 540 N THR A 61 1.164 6.444 -4.981 1.00 0.00 N ATOM 541 CA THR A 61 1.879 6.091 -3.738 1.00 0.00 C ATOM 542 C THR A 61 0.902 5.612 -2.634 1.00 0.00 C ATOM 543 O THR A 61 -0.039 6.325 -2.266 1.00 0.00 O ATOM 544 CB THR A 61 2.702 7.322 -3.233 1.00 0.00 C ATOM 545 OG1 THR A 61 3.523 7.813 -4.306 1.00 0.00 O ATOM 546 CG2 THR A 61 3.602 6.984 -2.027 1.00 0.00 C ATOM 0 H THR A 61 0.301 6.967 -4.830 1.00 0.00 H new ATOM 0 HA THR A 61 2.556 5.266 -3.960 1.00 0.00 H new ATOM 0 HB THR A 61 1.987 8.077 -2.906 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.956 8.237 -4.984 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.149 7.875 -1.720 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.985 6.634 -1.199 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.309 6.203 -2.308 1.00 0.00 H new ATOM 554 N VAL A 62 1.140 4.384 -2.137 1.00 0.00 N ATOM 555 CA VAL A 62 0.392 3.786 -1.020 1.00 0.00 C ATOM 556 C VAL A 62 1.209 3.941 0.278 1.00 0.00 C ATOM 557 O VAL A 62 2.225 3.265 0.462 1.00 0.00 O ATOM 558 CB VAL A 62 0.071 2.267 -1.287 1.00 0.00 C ATOM 559 CG1 VAL A 62 -0.909 1.700 -0.226 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.467 2.062 -2.725 1.00 0.00 C ATOM 0 H VAL A 62 1.868 3.772 -2.507 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.560 4.308 -0.921 1.00 0.00 H new ATOM 0 HB VAL A 62 1.002 1.707 -1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.109 0.650 -0.440 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.464 1.790 0.765 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.843 2.261 -0.257 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.682 1.006 -2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.380 2.642 -2.858 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.282 2.394 -3.444 1.00 0.00 H new ATOM 570 N VAL A 63 0.772 4.857 1.157 1.00 0.00 N ATOM 571 CA VAL A 63 1.475 5.192 2.405 1.00 0.00 C ATOM 572 C VAL A 63 0.725 4.564 3.587 1.00 0.00 C ATOM 573 O VAL A 63 -0.475 4.811 3.750 1.00 0.00 O ATOM 574 CB VAL A 63 1.573 6.753 2.621 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.510 7.097 3.801 1.00 0.00 C ATOM 576 CG2 VAL A 63 2.014 7.478 1.328 1.00 0.00 C ATOM 0 H VAL A 63 -0.087 5.390 1.020 1.00 0.00 H new ATOM 0 HA VAL A 63 2.489 4.798 2.339 1.00 0.00 H new ATOM 0 HB VAL A 63 0.575 7.111 2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.557 8.179 3.925 1.00 0.00 H new ATOM 0 HG12 VAL A 63 2.126 6.644 4.715 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.509 6.711 3.597 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.071 8.551 1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.993 7.111 1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.289 7.284 0.537 1.00 0.00 H new ATOM 586 N VAL A 64 1.421 3.739 4.387 1.00 0.00 N ATOM 587 CA VAL A 64 0.844 3.109 5.591 1.00 0.00 C ATOM 588 C VAL A 64 1.439 3.742 6.873 1.00 0.00 C ATOM 589 O VAL A 64 2.666 3.779 7.062 1.00 0.00 O ATOM 590 CB VAL A 64 1.019 1.544 5.572 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.221 0.923 4.401 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.497 1.124 5.500 1.00 0.00 C ATOM 0 H VAL A 64 2.396 3.489 4.220 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.229 3.301 5.591 1.00 0.00 H new ATOM 0 HB VAL A 64 0.622 1.164 6.513 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.354 -0.159 4.404 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -0.837 1.159 4.516 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.583 1.331 3.457 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.566 0.036 5.489 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.945 1.525 4.591 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.028 1.513 6.369 1.00 0.00 H new ATOM 602 N GLY A 65 0.553 4.281 7.730 1.00 0.00 N ATOM 603 CA GLY A 65 0.957 4.978 8.952 1.00 0.00 C ATOM 604 C GLY A 65 0.780 4.131 10.201 1.00 0.00 C ATOM 605 O GLY A 65 -0.056 3.219 10.227 1.00 0.00 O ATOM 0 H GLY A 65 -0.457 4.243 7.591 1.00 0.00 H new ATOM 0 HA2 GLY A 65 2.002 5.276 8.866 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.372 5.892 9.053 1.00 0.00 H new ATOM 609 N GLY A 66 1.591 4.421 11.232 1.00 0.00 N ATOM 610 CA GLY A 66 1.513 3.740 12.534 1.00 0.00 C ATOM 611 C GLY A 66 2.446 2.541 12.631 1.00 0.00 C ATOM 612 O GLY A 66 2.839 2.140 13.730 1.00 0.00 O ATOM 0 H GLY A 66 2.319 5.134 11.186 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.757 4.449 13.325 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.488 3.412 12.706 1.00 0.00 H new ATOM 616 N VAL A 67 2.789 1.962 11.471 1.00 0.00 N ATOM 617 CA VAL A 67 3.686 0.793 11.365 1.00 0.00 C ATOM 618 C VAL A 67 5.009 1.219 10.696 1.00 0.00 C ATOM 619 O VAL A 67 5.020 2.138 9.868 1.00 0.00 O ATOM 620 CB VAL A 67 3.002 -0.379 10.552 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.728 -0.892 11.273 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.667 0.046 9.099 1.00 0.00 C ATOM 0 H VAL A 67 2.450 2.293 10.568 1.00 0.00 H new ATOM 0 HA VAL A 67 3.894 0.419 12.368 1.00 0.00 H new ATOM 0 HB VAL A 67 3.723 -1.195 10.502 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.280 -1.697 10.691 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.995 -1.265 12.262 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.013 -0.075 11.374 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.199 -0.787 8.575 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.983 0.894 9.117 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.584 0.330 8.582 1.00 0.00 H new ATOM 632 N SER A 68 6.116 0.552 11.069 1.00 0.00 N ATOM 633 CA SER A 68 7.474 0.851 10.544 1.00 0.00 C ATOM 634 C SER A 68 8.078 -0.398 9.873 1.00 0.00 C ATOM 635 O SER A 68 9.291 -0.483 9.657 1.00 0.00 O ATOM 636 CB SER A 68 8.375 1.357 11.696 1.00 0.00 C ATOM 637 OG SER A 68 7.810 2.502 12.319 1.00 0.00 O ATOM 0 H SER A 68 6.101 -0.212 11.744 1.00 0.00 H new ATOM 0 HA SER A 68 7.405 1.633 9.788 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.507 0.565 12.434 1.00 0.00 H new ATOM 0 HB3 SER A 68 9.364 1.600 11.309 1.00 0.00 H new ATOM 0 HG SER A 68 8.396 2.802 13.045 1.00 0.00 H new ATOM 643 N ASP A 69 7.195 -1.334 9.487 1.00 0.00 N ATOM 644 CA ASP A 69 7.565 -2.654 8.946 1.00 0.00 C ATOM 645 C ASP A 69 7.534 -2.606 7.405 1.00 0.00 C ATOM 646 O ASP A 69 6.609 -3.134 6.780 1.00 0.00 O ATOM 647 CB ASP A 69 6.573 -3.719 9.499 1.00 0.00 C ATOM 648 CG ASP A 69 6.425 -3.650 11.025 1.00 0.00 C ATOM 649 OD1 ASP A 69 5.665 -2.786 11.521 1.00 0.00 O ATOM 650 OD2 ASP A 69 7.073 -4.444 11.741 1.00 0.00 O ATOM 0 H ASP A 69 6.186 -1.193 9.543 1.00 0.00 H new ATOM 0 HA ASP A 69 8.575 -2.924 9.254 1.00 0.00 H new ATOM 0 HB2 ASP A 69 5.597 -3.576 9.036 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.918 -4.713 9.215 1.00 0.00 H new ATOM 655 N ALA A 70 8.548 -1.938 6.810 1.00 0.00 N ATOM 656 CA ALA A 70 8.586 -1.618 5.360 1.00 0.00 C ATOM 657 C ALA A 70 8.505 -2.872 4.475 1.00 0.00 C ATOM 658 O ALA A 70 7.633 -2.971 3.606 1.00 0.00 O ATOM 659 CB ALA A 70 9.846 -0.800 5.024 1.00 0.00 C ATOM 0 H ALA A 70 9.366 -1.604 7.320 1.00 0.00 H new ATOM 0 HA ALA A 70 7.701 -1.020 5.142 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.859 -0.574 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.838 0.130 5.592 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.734 -1.376 5.283 1.00 0.00 H new ATOM 665 N ALA A 71 9.406 -3.829 4.740 1.00 0.00 N ATOM 666 CA ALA A 71 9.498 -5.091 3.984 1.00 0.00 C ATOM 667 C ALA A 71 8.216 -5.919 4.137 1.00 0.00 C ATOM 668 O ALA A 71 7.717 -6.471 3.163 1.00 0.00 O ATOM 669 CB ALA A 71 10.723 -5.896 4.440 1.00 0.00 C ATOM 0 H ALA A 71 10.095 -3.751 5.488 1.00 0.00 H new ATOM 0 HA ALA A 71 9.614 -4.849 2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.779 -6.826 3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.627 -5.312 4.268 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.634 -6.123 5.502 1.00 0.00 H new ATOM 675 N HIS A 72 7.674 -5.938 5.369 1.00 0.00 N ATOM 676 CA HIS A 72 6.476 -6.718 5.730 1.00 0.00 C ATOM 677 C HIS A 72 5.251 -6.262 4.921 1.00 0.00 C ATOM 678 O HIS A 72 4.555 -7.085 4.314 1.00 0.00 O ATOM 679 CB HIS A 72 6.215 -6.583 7.248 1.00 0.00 C ATOM 680 CG HIS A 72 5.073 -7.413 7.785 1.00 0.00 C ATOM 681 ND1 HIS A 72 5.234 -8.703 8.234 1.00 0.00 N ATOM 682 CD2 HIS A 72 3.754 -7.130 7.953 1.00 0.00 C ATOM 683 CE1 HIS A 72 4.083 -9.168 8.659 1.00 0.00 C ATOM 684 NE2 HIS A 72 3.170 -8.234 8.504 1.00 0.00 N ATOM 0 H HIS A 72 8.060 -5.407 6.150 1.00 0.00 H new ATOM 0 HA HIS A 72 6.652 -7.766 5.488 1.00 0.00 H new ATOM 0 HB2 HIS A 72 7.125 -6.859 7.782 1.00 0.00 H new ATOM 0 HB3 HIS A 72 6.018 -5.535 7.474 1.00 0.00 H new ATOM 0 HD2 HIS A 72 3.260 -6.204 7.698 1.00 0.00 H new ATOM 0 HE1 HIS A 72 3.914 -10.153 9.068 1.00 0.00 H new ATOM 0 HE2 HIS A 72 2.185 -8.321 8.755 1.00 0.00 H new ATOM 693 N ILE A 73 5.015 -4.940 4.916 1.00 0.00 N ATOM 694 CA ILE A 73 3.899 -4.320 4.179 1.00 0.00 C ATOM 695 C ILE A 73 4.093 -4.516 2.660 1.00 0.00 C ATOM 696 O ILE A 73 3.131 -4.804 1.938 1.00 0.00 O ATOM 697 CB ILE A 73 3.775 -2.786 4.502 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.585 -2.529 6.038 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.632 -2.137 3.679 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.288 -3.054 6.632 1.00 0.00 C ATOM 0 H ILE A 73 5.593 -4.269 5.423 1.00 0.00 H new ATOM 0 HA ILE A 73 2.979 -4.810 4.498 1.00 0.00 H new ATOM 0 HB ILE A 73 4.713 -2.313 4.210 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.419 -2.985 6.571 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.639 -1.455 6.219 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.567 -1.076 3.921 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.837 -2.255 2.615 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.687 -2.623 3.922 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.257 -2.825 7.697 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.442 -2.581 6.134 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.234 -4.134 6.492 1.00 0.00 H new ATOM 712 N ALA A 74 5.363 -4.379 2.210 1.00 0.00 N ATOM 713 CA ALA A 74 5.752 -4.548 0.795 1.00 0.00 C ATOM 714 C ALA A 74 5.420 -5.964 0.294 1.00 0.00 C ATOM 715 O ALA A 74 4.991 -6.134 -0.847 1.00 0.00 O ATOM 716 CB ALA A 74 7.249 -4.244 0.597 1.00 0.00 C ATOM 0 H ALA A 74 6.146 -4.148 2.822 1.00 0.00 H new ATOM 0 HA ALA A 74 5.175 -3.835 0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.511 -4.375 -0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.454 -3.216 0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.842 -4.925 1.207 1.00 0.00 H new ATOM 722 N GLU A 75 5.602 -6.961 1.184 1.00 0.00 N ATOM 723 CA GLU A 75 5.277 -8.372 0.907 1.00 0.00 C ATOM 724 C GLU A 75 3.765 -8.572 0.734 1.00 0.00 C ATOM 725 O GLU A 75 3.350 -9.319 -0.145 1.00 0.00 O ATOM 726 CB GLU A 75 5.817 -9.295 2.034 1.00 0.00 C ATOM 727 CG GLU A 75 7.353 -9.400 2.099 1.00 0.00 C ATOM 728 CD GLU A 75 7.975 -9.994 0.821 1.00 0.00 C ATOM 729 OE1 GLU A 75 7.891 -11.227 0.627 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.546 -9.243 0.003 1.00 0.00 O ATOM 0 H GLU A 75 5.980 -6.807 2.119 1.00 0.00 H new ATOM 0 HA GLU A 75 5.765 -8.644 -0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.451 -8.928 2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.404 -10.294 1.896 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.772 -8.409 2.272 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.633 -10.018 2.952 1.00 0.00 H new ATOM 737 N ILE A 76 2.963 -7.886 1.568 1.00 0.00 N ATOM 738 CA ILE A 76 1.481 -7.992 1.530 1.00 0.00 C ATOM 739 C ILE A 76 0.917 -7.465 0.188 1.00 0.00 C ATOM 740 O ILE A 76 0.162 -8.167 -0.497 1.00 0.00 O ATOM 741 CB ILE A 76 0.812 -7.200 2.716 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.375 -7.667 4.093 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.733 -7.338 2.680 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.940 -6.815 5.273 1.00 0.00 C ATOM 0 H ILE A 76 3.312 -7.247 2.282 1.00 0.00 H new ATOM 0 HA ILE A 76 1.240 -9.050 1.632 1.00 0.00 H new ATOM 0 HB ILE A 76 1.060 -6.146 2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 76 1.062 -8.696 4.269 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.464 -7.669 4.044 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.167 -6.781 3.510 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.112 -6.940 1.739 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.006 -8.390 2.766 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.378 -7.212 6.189 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.277 -5.789 5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.147 -6.832 5.353 1.00 0.00 H new ATOM 756 N ILE A 77 1.309 -6.225 -0.166 1.00 0.00 N ATOM 757 CA ILE A 77 0.791 -5.518 -1.360 1.00 0.00 C ATOM 758 C ILE A 77 1.244 -6.215 -2.668 1.00 0.00 C ATOM 759 O ILE A 77 0.459 -6.329 -3.622 1.00 0.00 O ATOM 760 CB ILE A 77 1.201 -3.988 -1.344 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.658 -3.214 -2.595 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.726 -3.804 -1.191 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.063 -1.744 -2.662 1.00 0.00 C ATOM 0 H ILE A 77 1.992 -5.684 0.365 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.297 -5.565 -1.326 1.00 0.00 H new ATOM 0 HB ILE A 77 0.727 -3.550 -0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.011 -3.715 -3.496 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.430 -3.277 -2.600 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.965 -2.741 -1.185 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.055 -4.256 -0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.236 -4.286 -2.025 1.00 0.00 H new ATOM 0 HD11 ILE A 77 0.642 -1.291 -3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.687 -1.222 -1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.150 -1.667 -2.692 1.00 0.00 H new ATOM 775 N THR A 78 2.495 -6.722 -2.688 1.00 0.00 N ATOM 776 CA THR A 78 3.047 -7.420 -3.867 1.00 0.00 C ATOM 777 C THR A 78 2.415 -8.831 -4.002 1.00 0.00 C ATOM 778 O THR A 78 2.264 -9.344 -5.116 1.00 0.00 O ATOM 779 CB THR A 78 4.620 -7.479 -3.849 1.00 0.00 C ATOM 780 OG1 THR A 78 5.122 -7.757 -5.167 1.00 0.00 O ATOM 781 CG2 THR A 78 5.174 -8.536 -2.875 1.00 0.00 C ATOM 0 H THR A 78 3.141 -6.661 -1.901 1.00 0.00 H new ATOM 0 HA THR A 78 2.780 -6.840 -4.751 1.00 0.00 H new ATOM 0 HB THR A 78 4.957 -6.501 -3.505 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.101 -7.790 -5.144 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.263 -8.527 -2.909 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.841 -8.308 -1.863 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.810 -9.522 -3.163 1.00 0.00 H new ATOM 789 N ALA A 79 2.027 -9.434 -2.849 1.00 0.00 N ATOM 790 CA ALA A 79 1.300 -10.727 -2.802 1.00 0.00 C ATOM 791 C ALA A 79 -0.151 -10.568 -3.285 1.00 0.00 C ATOM 792 O ALA A 79 -0.778 -11.544 -3.708 1.00 0.00 O ATOM 793 CB ALA A 79 1.336 -11.315 -1.379 1.00 0.00 C ATOM 0 H ALA A 79 2.210 -9.037 -1.927 1.00 0.00 H new ATOM 0 HA ALA A 79 1.803 -11.419 -3.477 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.798 -12.263 -1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 79 2.371 -11.480 -1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.864 -10.619 -0.686 1.00 0.00 H new ATOM 799 N ALA A 80 -0.665 -9.325 -3.217 1.00 0.00 N ATOM 800 CA ALA A 80 -1.974 -8.953 -3.786 1.00 0.00 C ATOM 801 C ALA A 80 -1.894 -8.782 -5.318 1.00 0.00 C ATOM 802 O ALA A 80 -2.915 -8.571 -5.972 1.00 0.00 O ATOM 803 CB ALA A 80 -2.484 -7.671 -3.121 1.00 0.00 C ATOM 0 H ALA A 80 -0.182 -8.549 -2.765 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.678 -9.761 -3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.451 -7.401 -3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.591 -7.835 -2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.773 -6.863 -3.295 1.00 0.00 H new ATOM 809 N GLY A 81 -0.670 -8.864 -5.870 1.00 0.00 N ATOM 810 CA GLY A 81 -0.439 -8.778 -7.314 1.00 0.00 C ATOM 811 C GLY A 81 -0.113 -7.370 -7.778 1.00 0.00 C ATOM 812 O GLY A 81 -0.058 -7.118 -8.982 1.00 0.00 O ATOM 0 H GLY A 81 0.182 -8.992 -5.324 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.380 -9.443 -7.586 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.325 -9.132 -7.840 1.00 0.00 H new ATOM 816 N TYR A 82 0.089 -6.442 -6.822 1.00 0.00 N ATOM 817 CA TYR A 82 0.477 -5.052 -7.117 1.00 0.00 C ATOM 818 C TYR A 82 1.861 -4.787 -6.508 1.00 0.00 C ATOM 819 O TYR A 82 1.985 -4.597 -5.299 1.00 0.00 O ATOM 820 CB TYR A 82 -0.579 -4.067 -6.540 1.00 0.00 C ATOM 821 CG TYR A 82 -1.979 -4.210 -7.165 1.00 0.00 C ATOM 822 CD1 TYR A 82 -2.291 -3.586 -8.378 1.00 0.00 C ATOM 823 CD2 TYR A 82 -2.980 -4.978 -6.553 1.00 0.00 C ATOM 824 CE1 TYR A 82 -3.545 -3.713 -8.950 1.00 0.00 C ATOM 825 CE2 TYR A 82 -4.232 -5.108 -7.122 1.00 0.00 C ATOM 826 CZ TYR A 82 -4.510 -4.475 -8.321 1.00 0.00 C ATOM 827 OH TYR A 82 -5.759 -4.607 -8.897 1.00 0.00 O ATOM 0 H TYR A 82 -0.012 -6.636 -5.826 1.00 0.00 H new ATOM 0 HA TYR A 82 0.523 -4.899 -8.195 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -0.656 -4.223 -5.464 1.00 0.00 H new ATOM 0 HB3 TYR A 82 -0.228 -3.046 -6.690 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -1.539 -2.994 -8.878 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -2.768 -5.477 -5.619 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -3.768 -3.218 -9.884 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.991 -5.701 -6.633 1.00 0.00 H new ATOM 0 HH TYR A 82 -6.322 -5.175 -8.331 1.00 0.00 H new ATOM 837 N THR A 83 2.900 -4.777 -7.355 1.00 0.00 N ATOM 838 CA THR A 83 4.293 -4.604 -6.920 1.00 0.00 C ATOM 839 C THR A 83 4.624 -3.095 -6.751 1.00 0.00 C ATOM 840 O THR A 83 4.500 -2.326 -7.712 1.00 0.00 O ATOM 841 CB THR A 83 5.297 -5.299 -7.914 1.00 0.00 C ATOM 842 OG1 THR A 83 6.656 -5.010 -7.533 1.00 0.00 O ATOM 843 CG2 THR A 83 5.068 -4.895 -9.391 1.00 0.00 C ATOM 0 H THR A 83 2.798 -4.889 -8.364 1.00 0.00 H new ATOM 0 HA THR A 83 4.408 -5.091 -5.952 1.00 0.00 H new ATOM 0 HB THR A 83 5.110 -6.371 -7.845 1.00 0.00 H new ATOM 0 HG1 THR A 83 7.271 -5.449 -8.157 1.00 0.00 H new ATOM 0 HG21 THR A 83 5.792 -5.408 -10.025 1.00 0.00 H new ATOM 0 HG22 THR A 83 4.059 -5.175 -9.693 1.00 0.00 H new ATOM 0 HG23 THR A 83 5.192 -3.817 -9.497 1.00 0.00 H new ATOM 851 N PRO A 84 4.992 -2.632 -5.507 1.00 0.00 N ATOM 852 CA PRO A 84 5.463 -1.249 -5.284 1.00 0.00 C ATOM 853 C PRO A 84 6.864 -1.019 -5.887 1.00 0.00 C ATOM 854 O PRO A 84 7.113 0.023 -6.508 1.00 0.00 O ATOM 855 CB PRO A 84 5.440 -1.092 -3.740 1.00 0.00 C ATOM 856 CG PRO A 84 5.583 -2.487 -3.213 1.00 0.00 C ATOM 857 CD PRO A 84 4.933 -3.403 -4.238 1.00 0.00 C ATOM 0 HA PRO A 84 4.838 -0.504 -5.776 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.253 -0.453 -3.395 1.00 0.00 H new ATOM 0 HB3 PRO A 84 4.510 -0.635 -3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 84 6.633 -2.744 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.099 -2.586 -2.241 1.00 0.00 H new ATOM 0 HD2 PRO A 84 5.468 -4.349 -4.322 1.00 0.00 H new ATOM 0 HD3 PRO A 84 3.905 -3.641 -3.964 1.00 0.00 H new ATOM 865 N GLU A 85 7.753 -2.013 -5.688 1.00 0.00 N ATOM 866 CA GLU A 85 9.087 -2.081 -6.304 1.00 0.00 C ATOM 867 C GLU A 85 9.708 -3.460 -5.958 1.00 0.00 C ATOM 868 O GLU A 85 10.274 -3.618 -4.851 1.00 0.00 O ATOM 869 CB GLU A 85 10.004 -0.906 -5.844 1.00 0.00 C ATOM 870 CG GLU A 85 11.376 -0.845 -6.556 1.00 0.00 C ATOM 871 CD GLU A 85 12.211 0.364 -6.112 1.00 0.00 C ATOM 872 OE1 GLU A 85 12.919 0.267 -5.084 1.00 0.00 O ATOM 873 OE2 GLU A 85 12.128 1.433 -6.760 1.00 0.00 O ATOM 874 OXT GLU A 85 9.560 -4.403 -6.762 1.00 0.00 O ATOM 0 H GLU A 85 7.556 -2.808 -5.080 1.00 0.00 H new ATOM 0 HA GLU A 85 8.993 -1.978 -7.385 1.00 0.00 H new ATOM 0 HB2 GLU A 85 9.480 0.035 -6.012 1.00 0.00 H new ATOM 0 HB3 GLU A 85 10.170 -0.991 -4.770 1.00 0.00 H new ATOM 0 HG2 GLU A 85 11.930 -1.761 -6.351 1.00 0.00 H new ATOM 0 HG3 GLU A 85 11.221 -0.800 -7.634 1.00 0.00 H new TER 881 GLU A 85