USER MOD reduce.3.24.130724 H: found=0, std=0, add=548, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 545 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 29 HIS : no HE2:sc= -1.14 X(o=0.093,f=-0.097) USER MOD Set 1.2: A 61 THR OG1 : rot 77:sc= 1.23 USER MOD Set 2.1: A 14 THR OG1 : rot 180:sc= 0.453 USER MOD Set 2.2: A 18 CYS SG : rot 124:sc= 0.311 USER MOD Single : A 13 MET CE :methyl 172:sc= -0.576 (180deg=-0.749) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -86:sc= 1.81 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.0528 F(o=-0.81,f=-0.053) USER MOD Single : A 21 LYS NZ :NH3+ -132:sc= 1.25 (180deg=0.891) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 90:sc= -0.0203 USER MOD Single : A 27 THR OG1 : rot -84:sc= 1.16 USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= 1.89 (180deg=1.03) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -90:sc= -0.579 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -28:sc= 0.945 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -165:sc= 1.11 (180deg=0.852) USER MOD Single : A 45 HIS : no HE2:sc= -1.92 K(o=-1.9,f=-7.8!) USER MOD Single : A 47 LYS NZ :NH3+ 174:sc= 1.16 (180deg=0.912) USER MOD Single : A 48 TYR OH : rot 0:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= -0.225 K(o=-0.22,f=-1.8) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 42:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 39 N GLY A 4 5.840 3.426 -11.331 1.00 1.59 N ATOM 40 CA GLY A 4 4.414 3.545 -11.565 1.00 1.25 C ATOM 41 C GLY A 4 3.580 2.336 -11.143 1.00 1.22 C ATOM 42 O GLY A 4 2.371 2.345 -11.382 1.00 2.13 O ATOM 0 HA2 GLY A 4 4.047 4.422 -11.033 1.00 1.25 H new ATOM 0 HA3 GLY A 4 4.251 3.725 -12.627 1.00 1.25 H new ATOM 46 N VAL A 5 4.161 1.287 -10.554 1.00 0.71 N ATOM 47 CA VAL A 5 3.404 0.176 -9.993 1.00 0.66 C ATOM 48 C VAL A 5 4.227 -0.540 -8.927 1.00 0.69 C ATOM 49 O VAL A 5 5.366 -0.931 -9.172 1.00 1.01 O ATOM 50 CB VAL A 5 2.885 -0.780 -11.086 1.00 0.79 C ATOM 51 CG1 VAL A 5 3.986 -1.303 -12.014 1.00 1.80 C ATOM 52 CG2 VAL A 5 2.101 -1.945 -10.464 1.00 1.71 C ATOM 0 H VAL A 5 5.171 1.189 -10.455 1.00 0.71 H new ATOM 0 HA VAL A 5 2.515 0.578 -9.507 1.00 0.66 H new ATOM 0 HB VAL A 5 2.215 -0.190 -11.711 1.00 0.79 H new ATOM 0 HG11 VAL A 5 3.549 -1.969 -12.758 1.00 1.80 H new ATOM 0 HG12 VAL A 5 4.467 -0.464 -12.517 1.00 1.80 H new ATOM 0 HG13 VAL A 5 4.726 -1.848 -11.429 1.00 1.80 H new ATOM 0 HG21 VAL A 5 1.745 -2.606 -11.254 1.00 1.71 H new ATOM 0 HG22 VAL A 5 2.751 -2.502 -9.790 1.00 1.71 H new ATOM 0 HG23 VAL A 5 1.250 -1.554 -9.906 1.00 1.71 H new ATOM 62 N LEU A 6 3.645 -0.712 -7.740 1.00 0.59 N ATOM 63 CA LEU A 6 4.213 -1.493 -6.672 1.00 0.70 C ATOM 64 C LEU A 6 3.087 -2.301 -6.036 1.00 0.56 C ATOM 65 O LEU A 6 2.222 -1.766 -5.338 1.00 0.62 O ATOM 66 CB LEU A 6 4.883 -0.533 -5.692 1.00 0.92 C ATOM 67 CG LEU A 6 5.897 -1.177 -4.742 1.00 1.43 C ATOM 68 CD1 LEU A 6 5.304 -2.307 -3.904 1.00 2.24 C ATOM 69 CD2 LEU A 6 7.163 -1.652 -5.463 1.00 3.38 C ATOM 0 H LEU A 6 2.744 -0.297 -7.502 1.00 0.59 H new ATOM 0 HA LEU A 6 4.972 -2.194 -7.019 1.00 0.70 H new ATOM 0 HB2 LEU A 6 5.387 0.249 -6.260 1.00 0.92 H new ATOM 0 HB3 LEU A 6 4.109 -0.047 -5.098 1.00 0.92 H new ATOM 0 HG LEU A 6 6.181 -0.379 -4.056 1.00 1.43 H new ATOM 0 HD11 LEU A 6 6.074 -2.720 -3.253 1.00 2.24 H new ATOM 0 HD12 LEU A 6 4.486 -1.919 -3.297 1.00 2.24 H new ATOM 0 HD13 LEU A 6 4.928 -3.090 -4.563 1.00 2.24 H new ATOM 0 HD21 LEU A 6 7.846 -2.100 -4.741 1.00 3.38 H new ATOM 0 HD22 LEU A 6 6.896 -2.392 -6.218 1.00 3.38 H new ATOM 0 HD23 LEU A 6 7.649 -0.803 -5.943 1.00 3.38 H new ATOM 81 N GLU A 7 3.125 -3.607 -6.277 1.00 0.66 N ATOM 82 CA GLU A 7 2.286 -4.570 -5.604 1.00 0.65 C ATOM 83 C GLU A 7 3.017 -5.006 -4.334 1.00 0.63 C ATOM 84 O GLU A 7 4.119 -5.543 -4.437 1.00 0.76 O ATOM 85 CB GLU A 7 2.071 -5.744 -6.568 1.00 0.80 C ATOM 86 CG GLU A 7 0.606 -6.161 -6.545 1.00 1.14 C ATOM 87 CD GLU A 7 -0.275 -5.307 -7.432 1.00 1.09 C ATOM 88 OE1 GLU A 7 0.153 -4.197 -7.801 1.00 2.18 O ATOM 89 OE2 GLU A 7 -1.373 -5.824 -7.750 1.00 1.91 O ATOM 0 H GLU A 7 3.755 -4.026 -6.961 1.00 0.66 H new ATOM 0 HA GLU A 7 1.314 -4.164 -5.325 1.00 0.65 H new ATOM 0 HB2 GLU A 7 2.362 -5.456 -7.578 1.00 0.80 H new ATOM 0 HB3 GLU A 7 2.703 -6.584 -6.281 1.00 0.80 H new ATOM 0 HG2 GLU A 7 0.527 -7.201 -6.860 1.00 1.14 H new ATOM 0 HG3 GLU A 7 0.237 -6.109 -5.521 1.00 1.14 H new ATOM 96 N LEU A 8 2.454 -4.795 -3.140 1.00 0.54 N ATOM 97 CA LEU A 8 3.016 -5.386 -1.926 1.00 0.57 C ATOM 98 C LEU A 8 1.998 -6.302 -1.258 1.00 0.45 C ATOM 99 O LEU A 8 0.803 -6.002 -1.265 1.00 0.45 O ATOM 100 CB LEU A 8 3.731 -4.360 -1.015 1.00 0.77 C ATOM 101 CG LEU A 8 2.987 -3.281 -0.220 1.00 0.86 C ATOM 102 CD1 LEU A 8 2.368 -2.198 -1.100 1.00 2.06 C ATOM 103 CD2 LEU A 8 1.964 -3.851 0.756 1.00 2.80 C ATOM 0 H LEU A 8 1.620 -4.227 -2.991 1.00 0.54 H new ATOM 0 HA LEU A 8 3.844 -6.039 -2.202 1.00 0.57 H new ATOM 0 HB2 LEU A 8 4.303 -4.938 -0.289 1.00 0.77 H new ATOM 0 HB3 LEU A 8 4.451 -3.837 -1.645 1.00 0.77 H new ATOM 0 HG LEU A 8 3.762 -2.798 0.376 1.00 0.86 H new ATOM 0 HD11 LEU A 8 1.857 -1.467 -0.473 1.00 2.06 H new ATOM 0 HD12 LEU A 8 3.152 -1.701 -1.671 1.00 2.06 H new ATOM 0 HD13 LEU A 8 1.652 -2.651 -1.785 1.00 2.06 H new ATOM 0 HD21 LEU A 8 1.473 -3.035 1.286 1.00 2.80 H new ATOM 0 HD22 LEU A 8 1.219 -4.427 0.207 1.00 2.80 H new ATOM 0 HD23 LEU A 8 2.467 -4.499 1.473 1.00 2.80 H new ATOM 115 N VAL A 9 2.447 -7.448 -0.728 1.00 0.46 N ATOM 116 CA VAL A 9 1.570 -8.307 0.055 1.00 0.47 C ATOM 117 C VAL A 9 1.454 -7.699 1.462 1.00 0.51 C ATOM 118 O VAL A 9 2.465 -7.490 2.138 1.00 0.73 O ATOM 119 CB VAL A 9 2.010 -9.784 -0.017 1.00 0.62 C ATOM 120 CG1 VAL A 9 3.291 -10.119 0.741 1.00 1.48 C ATOM 121 CG2 VAL A 9 0.897 -10.727 0.456 1.00 1.59 C ATOM 0 H VAL A 9 3.402 -7.792 -0.829 1.00 0.46 H new ATOM 0 HA VAL A 9 0.561 -8.342 -0.356 1.00 0.47 H new ATOM 0 HB VAL A 9 2.223 -9.937 -1.075 1.00 0.62 H new ATOM 0 HG11 VAL A 9 3.514 -11.180 0.628 1.00 1.48 H new ATOM 0 HG12 VAL A 9 4.116 -9.530 0.339 1.00 1.48 H new ATOM 0 HG13 VAL A 9 3.160 -9.886 1.798 1.00 1.48 H new ATOM 0 HG21 VAL A 9 1.242 -11.759 0.391 1.00 1.59 H new ATOM 0 HG22 VAL A 9 0.638 -10.495 1.489 1.00 1.59 H new ATOM 0 HG23 VAL A 9 0.018 -10.598 -0.176 1.00 1.59 H new ATOM 131 N VAL A 10 0.225 -7.351 1.862 1.00 0.60 N ATOM 132 CA VAL A 10 -0.088 -6.774 3.160 1.00 0.63 C ATOM 133 C VAL A 10 -0.306 -7.912 4.152 1.00 0.51 C ATOM 134 O VAL A 10 -1.403 -8.453 4.298 1.00 0.99 O ATOM 135 CB VAL A 10 -1.275 -5.795 3.113 1.00 0.80 C ATOM 136 CG1 VAL A 10 -0.859 -4.480 2.453 1.00 2.01 C ATOM 137 CG2 VAL A 10 -2.502 -6.308 2.358 1.00 2.54 C ATOM 0 H VAL A 10 -0.597 -7.469 1.270 1.00 0.60 H new ATOM 0 HA VAL A 10 0.753 -6.164 3.488 1.00 0.63 H new ATOM 0 HB VAL A 10 -1.556 -5.665 4.158 1.00 0.80 H new ATOM 0 HG11 VAL A 10 -1.710 -3.800 2.428 1.00 2.01 H new ATOM 0 HG12 VAL A 10 -0.049 -4.027 3.024 1.00 2.01 H new ATOM 0 HG13 VAL A 10 -0.521 -4.675 1.435 1.00 2.01 H new ATOM 0 HG21 VAL A 10 -3.285 -5.550 2.379 1.00 2.54 H new ATOM 0 HG22 VAL A 10 -2.230 -6.521 1.324 1.00 2.54 H new ATOM 0 HG23 VAL A 10 -2.866 -7.219 2.832 1.00 2.54 H new ATOM 147 N ARG A 11 0.757 -8.268 4.864 1.00 0.85 N ATOM 148 CA ARG A 11 0.710 -9.280 5.895 1.00 1.11 C ATOM 149 C ARG A 11 0.098 -8.629 7.128 1.00 1.04 C ATOM 150 O ARG A 11 0.790 -8.100 7.999 1.00 1.22 O ATOM 151 CB ARG A 11 2.119 -9.839 6.131 1.00 1.48 C ATOM 152 CG ARG A 11 2.419 -11.067 5.268 1.00 1.80 C ATOM 153 CD ARG A 11 1.877 -12.324 5.953 1.00 2.36 C ATOM 154 NE ARG A 11 2.044 -13.513 5.104 1.00 4.06 N ATOM 155 CZ ARG A 11 1.664 -14.754 5.447 1.00 5.52 C ATOM 156 NH1 ARG A 11 1.079 -14.964 6.633 1.00 5.84 N ATOM 157 NH2 ARG A 11 1.870 -15.775 4.608 1.00 7.09 N ATOM 0 H ARG A 11 1.681 -7.855 4.735 1.00 0.85 H new ATOM 0 HA ARG A 11 0.095 -10.135 5.615 1.00 1.11 H new ATOM 0 HB2 ARG A 11 2.854 -9.062 5.919 1.00 1.48 H new ATOM 0 HB3 ARG A 11 2.229 -10.103 7.183 1.00 1.48 H new ATOM 0 HG2 ARG A 11 1.964 -10.952 4.284 1.00 1.80 H new ATOM 0 HG3 ARG A 11 3.494 -11.161 5.113 1.00 1.80 H new ATOM 0 HD2 ARG A 11 2.395 -12.476 6.900 1.00 2.36 H new ATOM 0 HD3 ARG A 11 0.821 -12.187 6.186 1.00 2.36 H new ATOM 0 HE ARG A 11 2.479 -13.386 4.190 1.00 4.06 H new ATOM 0 HH11 ARG A 11 0.924 -14.183 7.271 1.00 5.84 H new ATOM 0 HH12 ARG A 11 0.788 -15.905 6.899 1.00 5.84 H new ATOM 0 HH21 ARG A 11 2.317 -15.611 3.706 1.00 7.09 H new ATOM 0 HH22 ARG A 11 1.581 -16.717 4.871 1.00 7.09 H new ATOM 171 N GLY A 12 -1.231 -8.655 7.156 1.00 1.24 N ATOM 172 CA GLY A 12 -2.076 -8.203 8.221 1.00 1.29 C ATOM 173 C GLY A 12 -3.447 -8.117 7.573 1.00 1.58 C ATOM 174 O GLY A 12 -3.794 -8.964 6.748 1.00 3.38 O ATOM 0 H GLY A 12 -1.770 -9.022 6.371 1.00 1.24 H new ATOM 0 HA2 GLY A 12 -2.071 -8.899 9.060 1.00 1.29 H new ATOM 0 HA3 GLY A 12 -1.753 -7.236 8.607 1.00 1.29 H new ATOM 178 N MET A 13 -4.173 -7.052 7.893 1.00 0.68 N ATOM 179 CA MET A 13 -5.566 -6.864 7.548 1.00 0.78 C ATOM 180 C MET A 13 -6.464 -7.882 8.254 1.00 1.13 C ATOM 181 O MET A 13 -5.981 -8.843 8.851 1.00 2.18 O ATOM 182 CB MET A 13 -5.816 -6.825 6.038 1.00 1.24 C ATOM 183 CG MET A 13 -4.851 -5.896 5.293 1.00 0.80 C ATOM 184 SD MET A 13 -5.650 -4.968 3.960 1.00 1.59 S ATOM 185 CE MET A 13 -6.187 -6.331 2.908 1.00 1.19 C ATOM 0 H MET A 13 -3.787 -6.269 8.420 1.00 0.68 H new ATOM 0 HA MET A 13 -5.839 -5.875 7.916 1.00 0.78 H new ATOM 0 HB2 MET A 13 -5.725 -7.833 5.634 1.00 1.24 H new ATOM 0 HB3 MET A 13 -6.840 -6.499 5.853 1.00 1.24 H new ATOM 0 HG2 MET A 13 -4.410 -5.196 6.002 1.00 0.80 H new ATOM 0 HG3 MET A 13 -4.034 -6.487 4.878 1.00 0.80 H new ATOM 0 HE1 MET A 13 -6.822 -5.946 2.110 1.00 1.19 H new ATOM 0 HE2 MET A 13 -5.315 -6.821 2.474 1.00 1.19 H new ATOM 0 HE3 MET A 13 -6.748 -7.051 3.504 1.00 1.19 H new ATOM 195 N THR A 14 -7.776 -7.641 8.226 1.00 0.78 N ATOM 196 CA THR A 14 -8.750 -8.471 8.922 1.00 1.20 C ATOM 197 C THR A 14 -10.063 -8.513 8.137 1.00 1.17 C ATOM 198 O THR A 14 -10.311 -9.457 7.394 1.00 2.47 O ATOM 199 CB THR A 14 -8.951 -7.939 10.352 1.00 1.86 C ATOM 200 OG1 THR A 14 -9.227 -6.552 10.302 1.00 3.66 O ATOM 201 CG2 THR A 14 -7.723 -8.158 11.243 1.00 1.35 C ATOM 0 H THR A 14 -8.190 -6.860 7.717 1.00 0.78 H new ATOM 0 HA THR A 14 -8.381 -9.494 8.993 1.00 1.20 H new ATOM 0 HB THR A 14 -9.783 -8.494 10.785 1.00 1.86 H new ATOM 0 HG1 THR A 14 -9.357 -6.211 11.212 1.00 3.66 H new ATOM 0 HG21 THR A 14 -7.921 -7.763 12.240 1.00 1.35 H new ATOM 0 HG22 THR A 14 -7.508 -9.224 11.311 1.00 1.35 H new ATOM 0 HG23 THR A 14 -6.865 -7.642 10.813 1.00 1.35 H new ATOM 209 N CYS A 15 -10.914 -7.500 8.323 1.00 1.22 N ATOM 210 CA CYS A 15 -12.304 -7.522 7.881 1.00 1.32 C ATOM 211 C CYS A 15 -12.749 -6.129 7.462 1.00 1.62 C ATOM 212 O CYS A 15 -12.970 -5.279 8.322 1.00 2.92 O ATOM 213 CB CYS A 15 -13.177 -8.002 9.037 1.00 1.92 C ATOM 214 SG CYS A 15 -14.873 -8.138 8.427 1.00 2.94 S ATOM 0 H CYS A 15 -10.650 -6.633 8.791 1.00 1.22 H new ATOM 0 HA CYS A 15 -12.400 -8.192 7.027 1.00 1.32 H new ATOM 0 HB2 CYS A 15 -12.826 -8.965 9.407 1.00 1.92 H new ATOM 0 HB3 CYS A 15 -13.126 -7.302 9.871 1.00 1.92 H new ATOM 0 HG CYS A 15 -15.648 -8.548 9.387 1.00 2.94 H new ATOM 220 N ALA A 16 -12.836 -5.869 6.152 1.00 0.98 N ATOM 221 CA ALA A 16 -13.028 -4.520 5.628 1.00 0.94 C ATOM 222 C ALA A 16 -12.072 -3.571 6.366 1.00 1.24 C ATOM 223 O ALA A 16 -10.904 -3.921 6.515 1.00 2.77 O ATOM 224 CB ALA A 16 -14.511 -4.139 5.727 1.00 1.01 C ATOM 0 H ALA A 16 -12.775 -6.588 5.431 1.00 0.98 H new ATOM 0 HA ALA A 16 -12.779 -4.452 4.569 1.00 0.94 H new ATOM 0 HB1 ALA A 16 -14.655 -3.132 5.336 1.00 1.01 H new ATOM 0 HB2 ALA A 16 -15.107 -4.843 5.146 1.00 1.01 H new ATOM 0 HB3 ALA A 16 -14.826 -4.172 6.770 1.00 1.01 H new ATOM 230 N SER A 17 -12.566 -2.442 6.891 1.00 0.47 N ATOM 231 CA SER A 17 -11.896 -1.563 7.852 1.00 0.43 C ATOM 232 C SER A 17 -10.421 -1.298 7.530 1.00 0.46 C ATOM 233 O SER A 17 -10.102 -0.334 6.840 1.00 0.80 O ATOM 234 CB SER A 17 -12.093 -2.105 9.276 1.00 0.63 C ATOM 235 OG SER A 17 -11.442 -3.351 9.454 1.00 0.78 O ATOM 0 H SER A 17 -13.494 -2.101 6.642 1.00 0.47 H new ATOM 0 HA SER A 17 -12.369 -0.584 7.776 1.00 0.43 H new ATOM 0 HB2 SER A 17 -11.706 -1.385 9.997 1.00 0.63 H new ATOM 0 HB3 SER A 17 -13.158 -2.218 9.479 1.00 0.63 H new ATOM 0 HG SER A 17 -12.037 -4.075 9.167 1.00 0.78 H new ATOM 241 N CYS A 18 -9.532 -2.173 8.009 1.00 0.46 N ATOM 242 CA CYS A 18 -8.108 -2.217 7.686 1.00 0.46 C ATOM 243 C CYS A 18 -7.890 -1.930 6.203 1.00 0.48 C ATOM 244 O CYS A 18 -7.017 -1.145 5.837 1.00 0.58 O ATOM 245 CB CYS A 18 -7.550 -3.602 8.028 1.00 0.62 C ATOM 246 SG CYS A 18 -7.390 -3.772 9.821 1.00 1.09 S ATOM 0 H CYS A 18 -9.802 -2.905 8.665 1.00 0.46 H new ATOM 0 HA CYS A 18 -7.590 -1.457 8.270 1.00 0.46 H new ATOM 0 HB2 CYS A 18 -8.210 -4.377 7.637 1.00 0.62 H new ATOM 0 HB3 CYS A 18 -6.579 -3.741 7.552 1.00 0.62 H new ATOM 0 HG CYS A 18 -8.051 -4.819 10.218 1.00 1.09 H new ATOM 252 N VAL A 19 -8.731 -2.548 5.369 1.00 0.49 N ATOM 253 CA VAL A 19 -8.805 -2.308 3.942 1.00 0.59 C ATOM 254 C VAL A 19 -8.767 -0.805 3.644 1.00 0.55 C ATOM 255 O VAL A 19 -7.798 -0.311 3.068 1.00 0.66 O ATOM 256 CB VAL A 19 -10.056 -2.995 3.363 1.00 0.71 C ATOM 257 CG1 VAL A 19 -10.337 -2.605 1.905 1.00 0.70 C ATOM 258 CG2 VAL A 19 -9.887 -4.517 3.424 1.00 0.95 C ATOM 0 H VAL A 19 -9.397 -3.251 5.688 1.00 0.49 H new ATOM 0 HA VAL A 19 -7.934 -2.744 3.452 1.00 0.59 H new ATOM 0 HB VAL A 19 -10.897 -2.662 3.971 1.00 0.71 H new ATOM 0 HG11 VAL A 19 -11.231 -3.122 1.556 1.00 0.70 H new ATOM 0 HG12 VAL A 19 -10.492 -1.528 1.840 1.00 0.70 H new ATOM 0 HG13 VAL A 19 -9.488 -2.887 1.283 1.00 0.70 H new ATOM 0 HG21 VAL A 19 -10.775 -4.998 3.013 1.00 0.95 H new ATOM 0 HG22 VAL A 19 -9.013 -4.810 2.842 1.00 0.95 H new ATOM 0 HG23 VAL A 19 -9.753 -4.827 4.460 1.00 0.95 H new ATOM 268 N HIS A 20 -9.818 -0.069 4.023 1.00 0.52 N ATOM 269 CA HIS A 20 -9.854 1.352 3.715 1.00 0.64 C ATOM 270 C HIS A 20 -8.861 2.164 4.564 1.00 0.61 C ATOM 271 O HIS A 20 -8.477 3.270 4.188 1.00 0.71 O ATOM 272 CB HIS A 20 -11.275 1.923 3.587 1.00 0.80 C ATOM 273 CG HIS A 20 -12.087 2.165 4.833 1.00 0.68 C ATOM 274 ND1 HIS A 20 -11.637 2.224 6.122 1.00 0.94 N flip ATOM 275 CD2 HIS A 20 -13.386 2.615 4.839 1.00 0.90 C flip ATOM 276 CE1 HIS A 20 -12.671 2.686 6.933 1.00 0.89 C flip ATOM 277 NE2 HIS A 20 -13.703 2.916 6.109 1.00 0.85 N flip ATOM 0 H HIS A 20 -10.629 -0.426 4.528 1.00 0.52 H new ATOM 0 HA HIS A 20 -9.474 1.468 2.700 1.00 0.64 H new ATOM 0 HB2 HIS A 20 -11.200 2.872 3.055 1.00 0.80 H new ATOM 0 HB3 HIS A 20 -11.845 1.245 2.951 1.00 0.80 H new ATOM 0 HD2 HIS A 20 -14.033 2.709 3.980 1.00 0.90 H new ATOM 0 HE1 HIS A 20 -12.646 2.829 8.003 1.00 0.89 H new ATOM 0 HE2 HIS A 20 -14.611 3.273 6.408 1.00 0.85 H new ATOM 285 N LYS A 21 -8.442 1.624 5.719 1.00 0.56 N ATOM 286 CA LYS A 21 -7.541 2.310 6.634 1.00 0.57 C ATOM 287 C LYS A 21 -6.255 2.600 5.873 1.00 0.53 C ATOM 288 O LYS A 21 -5.727 3.708 5.929 1.00 0.65 O ATOM 289 CB LYS A 21 -7.262 1.450 7.880 1.00 0.62 C ATOM 290 CG LYS A 21 -6.447 2.199 8.948 1.00 0.60 C ATOM 291 CD LYS A 21 -5.974 1.234 10.051 1.00 2.25 C ATOM 292 CE LYS A 21 -5.272 1.996 11.189 1.00 2.54 C ATOM 293 NZ LYS A 21 -4.677 1.101 12.208 1.00 4.19 N ATOM 0 H LYS A 21 -8.724 0.697 6.038 1.00 0.56 H new ATOM 0 HA LYS A 21 -7.991 3.238 6.987 1.00 0.57 H new ATOM 0 HB2 LYS A 21 -8.209 1.126 8.312 1.00 0.62 H new ATOM 0 HB3 LYS A 21 -6.723 0.550 7.582 1.00 0.62 H new ATOM 0 HG2 LYS A 21 -5.585 2.679 8.484 1.00 0.60 H new ATOM 0 HG3 LYS A 21 -7.055 2.990 9.387 1.00 0.60 H new ATOM 0 HD2 LYS A 21 -6.827 0.685 10.449 1.00 2.25 H new ATOM 0 HD3 LYS A 21 -5.291 0.498 9.627 1.00 2.25 H new ATOM 0 HE2 LYS A 21 -4.490 2.627 10.767 1.00 2.54 H new ATOM 0 HE3 LYS A 21 -5.990 2.659 11.671 1.00 2.54 H new ATOM 0 HZ1 LYS A 21 -4.949 1.427 13.157 1.00 4.19 H new ATOM 0 HZ2 LYS A 21 -5.023 0.131 12.063 1.00 4.19 H new ATOM 0 HZ3 LYS A 21 -3.641 1.116 12.120 1.00 4.19 H new ATOM 307 N ILE A 22 -5.774 1.589 5.146 1.00 0.42 N ATOM 308 CA ILE A 22 -4.656 1.745 4.239 1.00 0.37 C ATOM 309 C ILE A 22 -4.968 2.863 3.251 1.00 0.47 C ATOM 310 O ILE A 22 -4.349 3.922 3.313 1.00 0.56 O ATOM 311 CB ILE A 22 -4.339 0.406 3.554 1.00 0.42 C ATOM 312 CG1 ILE A 22 -3.830 -0.561 4.632 1.00 0.45 C ATOM 313 CG2 ILE A 22 -3.292 0.592 2.446 1.00 0.56 C ATOM 314 CD1 ILE A 22 -3.672 -1.994 4.134 1.00 0.61 C ATOM 0 H ILE A 22 -6.155 0.643 5.176 1.00 0.42 H new ATOM 0 HA ILE A 22 -3.757 2.031 4.785 1.00 0.37 H new ATOM 0 HB ILE A 22 -5.235 0.004 3.081 1.00 0.42 H new ATOM 0 HG12 ILE A 22 -2.869 -0.205 5.004 1.00 0.45 H new ATOM 0 HG13 ILE A 22 -4.522 -0.551 5.474 1.00 0.45 H new ATOM 0 HG21 ILE A 22 -3.085 -0.370 1.976 1.00 0.56 H new ATOM 0 HG22 ILE A 22 -3.674 1.287 1.698 1.00 0.56 H new ATOM 0 HG23 ILE A 22 -2.374 0.991 2.877 1.00 0.56 H new ATOM 0 HD11 ILE A 22 -3.309 -2.624 4.946 1.00 0.61 H new ATOM 0 HD12 ILE A 22 -4.636 -2.367 3.788 1.00 0.61 H new ATOM 0 HD13 ILE A 22 -2.958 -2.016 3.311 1.00 0.61 H new ATOM 326 N GLU A 23 -5.910 2.638 2.336 1.00 0.53 N ATOM 327 CA GLU A 23 -6.065 3.505 1.177 1.00 0.59 C ATOM 328 C GLU A 23 -6.284 4.965 1.590 1.00 0.58 C ATOM 329 O GLU A 23 -5.570 5.856 1.127 1.00 0.61 O ATOM 330 CB GLU A 23 -7.125 2.916 0.235 1.00 0.69 C ATOM 331 CG GLU A 23 -8.567 3.098 0.698 1.00 2.08 C ATOM 332 CD GLU A 23 -9.167 4.469 0.412 1.00 3.70 C ATOM 333 OE1 GLU A 23 -8.553 5.217 -0.379 1.00 4.56 O ATOM 334 OE2 GLU A 23 -10.211 4.755 1.036 1.00 4.77 O ATOM 0 H GLU A 23 -6.574 1.864 2.378 1.00 0.53 H new ATOM 0 HA GLU A 23 -5.140 3.539 0.601 1.00 0.59 H new ATOM 0 HB2 GLU A 23 -7.013 3.376 -0.747 1.00 0.69 H new ATOM 0 HB3 GLU A 23 -6.930 1.851 0.112 1.00 0.69 H new ATOM 0 HG2 GLU A 23 -9.185 2.340 0.217 1.00 2.08 H new ATOM 0 HG3 GLU A 23 -8.614 2.914 1.771 1.00 2.08 H new ATOM 341 N SER A 24 -7.198 5.203 2.532 1.00 0.60 N ATOM 342 CA SER A 24 -7.528 6.539 3.003 1.00 0.63 C ATOM 343 C SER A 24 -6.371 7.119 3.826 1.00 0.74 C ATOM 344 O SER A 24 -6.236 8.340 3.957 1.00 1.20 O ATOM 345 CB SER A 24 -8.853 6.479 3.777 1.00 0.64 C ATOM 346 OG SER A 24 -9.249 7.763 4.221 1.00 1.01 O ATOM 0 H SER A 24 -7.732 4.464 2.990 1.00 0.60 H new ATOM 0 HA SER A 24 -7.667 7.219 2.162 1.00 0.63 H new ATOM 0 HB2 SER A 24 -9.630 6.057 3.140 1.00 0.64 H new ATOM 0 HB3 SER A 24 -8.746 5.813 4.633 1.00 0.64 H new ATOM 0 HG SER A 24 -10.096 7.694 4.709 1.00 1.01 H new ATOM 352 N SER A 25 -5.475 6.279 4.358 1.00 0.46 N ATOM 353 CA SER A 25 -4.195 6.786 4.812 1.00 0.42 C ATOM 354 C SER A 25 -3.393 7.268 3.604 1.00 0.39 C ATOM 355 O SER A 25 -3.070 8.458 3.540 1.00 0.58 O ATOM 356 CB SER A 25 -3.433 5.786 5.679 1.00 0.50 C ATOM 357 OG SER A 25 -2.312 6.434 6.255 1.00 0.99 O ATOM 0 H SER A 25 -5.614 5.276 4.478 1.00 0.46 H new ATOM 0 HA SER A 25 -4.369 7.635 5.473 1.00 0.42 H new ATOM 0 HB2 SER A 25 -4.083 5.393 6.461 1.00 0.50 H new ATOM 0 HB3 SER A 25 -3.109 4.937 5.078 1.00 0.50 H new ATOM 0 HG SER A 25 -2.567 6.826 7.116 1.00 0.99 H new ATOM 363 N LEU A 26 -3.062 6.360 2.678 1.00 0.35 N ATOM 364 CA LEU A 26 -2.012 6.633 1.708 1.00 0.39 C ATOM 365 C LEU A 26 -2.396 7.671 0.674 1.00 0.42 C ATOM 366 O LEU A 26 -1.607 8.564 0.411 1.00 0.48 O ATOM 367 CB LEU A 26 -1.499 5.432 0.920 1.00 0.48 C ATOM 368 CG LEU A 26 -1.530 4.080 1.603 1.00 0.76 C ATOM 369 CD1 LEU A 26 -0.991 3.105 0.569 1.00 1.85 C ATOM 370 CD2 LEU A 26 -0.709 4.036 2.896 1.00 1.54 C ATOM 0 H LEU A 26 -3.503 5.445 2.585 1.00 0.35 H new ATOM 0 HA LEU A 26 -1.222 6.991 2.367 1.00 0.39 H new ATOM 0 HB2 LEU A 26 -2.082 5.358 0.002 1.00 0.48 H new ATOM 0 HB3 LEU A 26 -0.469 5.637 0.627 1.00 0.48 H new ATOM 0 HG LEU A 26 -2.542 3.833 1.922 1.00 0.76 H new ATOM 0 HD11 LEU A 26 -0.981 2.099 0.988 1.00 1.85 H new ATOM 0 HD12 LEU A 26 -1.628 3.124 -0.315 1.00 1.85 H new ATOM 0 HD13 LEU A 26 0.023 3.392 0.292 1.00 1.85 H new ATOM 0 HD21 LEU A 26 -0.774 3.040 3.334 1.00 1.54 H new ATOM 0 HD22 LEU A 26 0.333 4.268 2.674 1.00 1.54 H new ATOM 0 HD23 LEU A 26 -1.101 4.769 3.601 1.00 1.54 H new ATOM 382 N THR A 27 -3.553 7.517 0.027 1.00 0.52 N ATOM 383 CA THR A 27 -3.955 8.266 -1.169 1.00 0.83 C ATOM 384 C THR A 27 -3.657 9.770 -1.081 1.00 1.25 C ATOM 385 O THR A 27 -3.443 10.447 -2.082 1.00 2.02 O ATOM 386 CB THR A 27 -5.449 8.024 -1.397 1.00 0.72 C ATOM 387 OG1 THR A 27 -6.155 8.174 -0.181 1.00 1.77 O ATOM 388 CG2 THR A 27 -5.714 6.640 -1.998 1.00 2.25 C ATOM 0 H THR A 27 -4.260 6.847 0.329 1.00 0.52 H new ATOM 0 HA THR A 27 -3.364 7.905 -2.010 1.00 0.83 H new ATOM 0 HB THR A 27 -5.802 8.766 -2.113 1.00 0.72 H new ATOM 0 HG1 THR A 27 -6.121 7.334 0.323 1.00 1.77 H new ATOM 0 HG21 THR A 27 -6.786 6.506 -2.145 1.00 2.25 H new ATOM 0 HG22 THR A 27 -5.203 6.556 -2.957 1.00 2.25 H new ATOM 0 HG23 THR A 27 -5.342 5.872 -1.320 1.00 2.25 H new ATOM 396 N LYS A 28 -3.656 10.270 0.148 1.00 1.03 N ATOM 397 CA LYS A 28 -3.382 11.624 0.559 1.00 1.17 C ATOM 398 C LYS A 28 -1.951 12.069 0.235 1.00 1.04 C ATOM 399 O LYS A 28 -1.745 13.213 -0.168 1.00 1.39 O ATOM 400 CB LYS A 28 -3.680 11.682 2.058 1.00 1.24 C ATOM 401 CG LYS A 28 -5.031 10.996 2.341 1.00 2.27 C ATOM 402 CD LYS A 28 -5.768 11.634 3.523 1.00 2.90 C ATOM 403 CE LYS A 28 -4.968 11.505 4.824 1.00 3.02 C ATOM 404 NZ LYS A 28 -4.575 10.106 5.070 1.00 4.16 N ATOM 0 H LYS A 28 -3.868 9.676 0.950 1.00 1.03 H new ATOM 0 HA LYS A 28 -4.009 12.323 0.006 1.00 1.17 H new ATOM 0 HB2 LYS A 28 -2.885 11.188 2.617 1.00 1.24 H new ATOM 0 HB3 LYS A 28 -3.709 12.719 2.394 1.00 1.24 H new ATOM 0 HG2 LYS A 28 -5.658 11.052 1.451 1.00 2.27 H new ATOM 0 HG3 LYS A 28 -4.864 9.939 2.547 1.00 2.27 H new ATOM 0 HD2 LYS A 28 -5.952 12.687 3.312 1.00 2.90 H new ATOM 0 HD3 LYS A 28 -6.741 11.158 3.645 1.00 2.90 H new ATOM 0 HE2 LYS A 28 -4.078 12.132 4.771 1.00 3.02 H new ATOM 0 HE3 LYS A 28 -5.565 11.870 5.659 1.00 3.02 H new ATOM 0 HZ1 LYS A 28 -4.266 10.001 6.057 1.00 4.16 H new ATOM 0 HZ2 LYS A 28 -5.387 9.481 4.893 1.00 4.16 H new ATOM 0 HZ3 LYS A 28 -3.794 9.848 4.433 1.00 4.16 H new ATOM 418 N HIS A 29 -0.949 11.200 0.423 1.00 0.65 N ATOM 419 CA HIS A 29 0.406 11.507 -0.009 1.00 0.69 C ATOM 420 C HIS A 29 0.397 11.679 -1.534 1.00 1.08 C ATOM 421 O HIS A 29 -0.063 10.801 -2.265 1.00 2.41 O ATOM 422 CB HIS A 29 1.425 10.417 0.362 1.00 0.62 C ATOM 423 CG HIS A 29 1.290 9.707 1.687 1.00 0.52 C ATOM 424 ND1 HIS A 29 1.880 10.057 2.884 1.00 1.35 N ATOM 425 CD2 HIS A 29 0.925 8.395 1.804 1.00 0.66 C ATOM 426 CE1 HIS A 29 1.811 8.985 3.699 1.00 1.24 C ATOM 427 NE2 HIS A 29 1.226 7.950 3.086 1.00 0.63 N ATOM 0 H HIS A 29 -1.057 10.289 0.868 1.00 0.65 H new ATOM 0 HA HIS A 29 0.715 12.417 0.504 1.00 0.69 H new ATOM 0 HB2 HIS A 29 1.396 9.660 -0.421 1.00 0.62 H new ATOM 0 HB3 HIS A 29 2.416 10.869 0.331 1.00 0.62 H new ATOM 0 HD1 HIS A 29 2.293 10.962 3.111 1.00 1.35 H new ATOM 0 HD2 HIS A 29 0.474 7.799 1.024 1.00 0.66 H new ATOM 0 HE1 HIS A 29 2.180 8.965 4.714 1.00 1.24 H new ATOM 435 N ARG A 30 0.956 12.784 -2.029 1.00 1.37 N ATOM 436 CA ARG A 30 0.789 13.229 -3.407 1.00 1.35 C ATOM 437 C ARG A 30 1.387 12.293 -4.461 1.00 1.11 C ATOM 438 O ARG A 30 1.262 12.563 -5.652 1.00 1.44 O ATOM 439 CB ARG A 30 1.491 14.597 -3.536 1.00 2.02 C ATOM 440 CG ARG A 30 2.966 14.474 -3.087 1.00 4.29 C ATOM 441 CD ARG A 30 3.943 15.377 -3.848 1.00 5.45 C ATOM 442 NE ARG A 30 5.312 14.840 -3.717 1.00 7.47 N ATOM 443 CZ ARG A 30 6.469 15.483 -3.927 1.00 8.82 C ATOM 444 NH1 ARG A 30 6.478 16.775 -4.274 1.00 8.48 N ATOM 445 NH2 ARG A 30 7.608 14.798 -3.792 1.00 10.75 N ATOM 0 H ARG A 30 1.546 13.402 -1.472 1.00 1.37 H new ATOM 0 HA ARG A 30 -0.283 13.262 -3.601 1.00 1.35 H new ATOM 0 HB2 ARG A 30 1.443 14.944 -4.568 1.00 2.02 H new ATOM 0 HB3 ARG A 30 0.976 15.339 -2.926 1.00 2.02 H new ATOM 0 HG2 ARG A 30 3.029 14.707 -2.024 1.00 4.29 H new ATOM 0 HG3 ARG A 30 3.283 13.438 -3.205 1.00 4.29 H new ATOM 0 HD2 ARG A 30 3.661 15.431 -4.900 1.00 5.45 H new ATOM 0 HD3 ARG A 30 3.900 16.392 -3.453 1.00 5.45 H new ATOM 0 HE ARG A 30 5.386 13.863 -3.433 1.00 7.47 H new ATOM 0 HH11 ARG A 30 5.599 17.280 -4.381 1.00 8.48 H new ATOM 0 HH12 ARG A 30 7.364 17.255 -4.431 1.00 8.48 H new ATOM 0 HH21 ARG A 30 7.582 13.811 -3.535 1.00 10.75 H new ATOM 0 HH22 ARG A 30 8.503 15.262 -3.946 1.00 10.75 H new ATOM 459 N GLY A 31 2.054 11.218 -4.043 1.00 0.93 N ATOM 460 CA GLY A 31 2.683 10.295 -4.962 1.00 1.03 C ATOM 461 C GLY A 31 1.766 9.145 -5.338 1.00 0.86 C ATOM 462 O GLY A 31 2.078 8.399 -6.262 1.00 1.16 O ATOM 0 H GLY A 31 2.168 10.971 -3.060 1.00 0.93 H new ATOM 0 HA2 GLY A 31 2.981 10.830 -5.864 1.00 1.03 H new ATOM 0 HA3 GLY A 31 3.593 9.899 -4.511 1.00 1.03 H new ATOM 466 N ILE A 32 0.674 8.963 -4.595 1.00 0.72 N ATOM 467 CA ILE A 32 -0.148 7.773 -4.682 1.00 0.71 C ATOM 468 C ILE A 32 -1.204 8.006 -5.758 1.00 0.70 C ATOM 469 O ILE A 32 -2.165 8.740 -5.543 1.00 0.98 O ATOM 470 CB ILE A 32 -0.753 7.477 -3.302 1.00 0.91 C ATOM 471 CG1 ILE A 32 0.300 7.487 -2.188 1.00 1.88 C ATOM 472 CG2 ILE A 32 -1.474 6.128 -3.306 1.00 1.81 C ATOM 473 CD1 ILE A 32 1.151 6.233 -2.134 1.00 2.45 C ATOM 0 H ILE A 32 0.340 9.645 -3.915 1.00 0.72 H new ATOM 0 HA ILE A 32 0.434 6.896 -4.966 1.00 0.71 H new ATOM 0 HB ILE A 32 -1.466 8.276 -3.098 1.00 0.91 H new ATOM 0 HG12 ILE A 32 0.951 8.350 -2.325 1.00 1.88 H new ATOM 0 HG13 ILE A 32 -0.202 7.615 -1.229 1.00 1.88 H new ATOM 0 HG21 ILE A 32 -1.895 5.938 -2.319 1.00 1.81 H new ATOM 0 HG22 ILE A 32 -2.275 6.146 -4.045 1.00 1.81 H new ATOM 0 HG23 ILE A 32 -0.766 5.338 -3.557 1.00 1.81 H new ATOM 0 HD11 ILE A 32 1.871 6.317 -1.320 1.00 2.45 H new ATOM 0 HD12 ILE A 32 0.512 5.366 -1.965 1.00 2.45 H new ATOM 0 HD13 ILE A 32 1.682 6.113 -3.078 1.00 2.45 H new ATOM 485 N LEU A 33 -1.020 7.385 -6.922 1.00 0.54 N ATOM 486 CA LEU A 33 -1.926 7.524 -8.049 1.00 0.63 C ATOM 487 C LEU A 33 -3.147 6.639 -7.817 1.00 0.59 C ATOM 488 O LEU A 33 -4.266 7.039 -8.132 1.00 0.68 O ATOM 489 CB LEU A 33 -1.211 7.153 -9.356 1.00 0.74 C ATOM 490 CG LEU A 33 0.129 7.880 -9.565 1.00 0.89 C ATOM 491 CD1 LEU A 33 0.781 7.383 -10.860 1.00 1.62 C ATOM 492 CD2 LEU A 33 -0.048 9.402 -9.626 1.00 1.12 C ATOM 0 H LEU A 33 -0.230 6.767 -7.106 1.00 0.54 H new ATOM 0 HA LEU A 33 -2.253 8.560 -8.135 1.00 0.63 H new ATOM 0 HB2 LEU A 33 -1.035 6.077 -9.369 1.00 0.74 H new ATOM 0 HB3 LEU A 33 -1.869 7.378 -10.195 1.00 0.74 H new ATOM 0 HG LEU A 33 0.769 7.657 -8.711 1.00 0.89 H new ATOM 0 HD11 LEU A 33 1.730 7.897 -11.010 1.00 1.62 H new ATOM 0 HD12 LEU A 33 0.956 6.309 -10.790 1.00 1.62 H new ATOM 0 HD13 LEU A 33 0.120 7.589 -11.702 1.00 1.62 H new ATOM 0 HD21 LEU A 33 0.922 9.876 -9.774 1.00 1.12 H new ATOM 0 HD22 LEU A 33 -0.708 9.659 -10.455 1.00 1.12 H new ATOM 0 HD23 LEU A 33 -0.485 9.755 -8.692 1.00 1.12 H new ATOM 504 N TYR A 34 -2.947 5.438 -7.264 1.00 0.52 N ATOM 505 CA TYR A 34 -4.031 4.547 -6.925 1.00 0.52 C ATOM 506 C TYR A 34 -3.564 3.614 -5.815 1.00 0.45 C ATOM 507 O TYR A 34 -2.393 3.243 -5.790 1.00 0.51 O ATOM 508 CB TYR A 34 -4.441 3.768 -8.179 1.00 0.68 C ATOM 509 CG TYR A 34 -5.826 3.190 -8.105 1.00 0.75 C ATOM 510 CD1 TYR A 34 -6.915 4.045 -7.879 1.00 2.17 C ATOM 511 CD2 TYR A 34 -6.036 1.815 -8.302 1.00 1.89 C ATOM 512 CE1 TYR A 34 -8.203 3.515 -7.759 1.00 2.31 C ATOM 513 CE2 TYR A 34 -7.340 1.299 -8.267 1.00 1.93 C ATOM 514 CZ TYR A 34 -8.424 2.144 -7.969 1.00 1.17 C ATOM 515 OH TYR A 34 -9.687 1.638 -7.889 1.00 1.49 O ATOM 0 H TYR A 34 -2.023 5.068 -7.044 1.00 0.52 H new ATOM 0 HA TYR A 34 -4.899 5.101 -6.568 1.00 0.52 H new ATOM 0 HB2 TYR A 34 -4.378 4.429 -9.043 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -3.728 2.960 -8.343 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -6.759 5.111 -7.798 1.00 2.17 H new ATOM 0 HD2 TYR A 34 -5.197 1.158 -8.480 1.00 1.89 H new ATOM 0 HE1 TYR A 34 -9.030 4.161 -7.504 1.00 2.31 H new ATOM 0 HE2 TYR A 34 -7.512 0.252 -8.469 1.00 1.93 H new ATOM 0 HH TYR A 34 -9.665 0.674 -8.062 1.00 1.49 H new ATOM 525 N CYS A 35 -4.471 3.243 -4.912 1.00 0.53 N ATOM 526 CA CYS A 35 -4.230 2.291 -3.838 1.00 0.52 C ATOM 527 C CYS A 35 -5.431 1.355 -3.784 1.00 0.65 C ATOM 528 O CYS A 35 -6.513 1.775 -3.381 1.00 1.15 O ATOM 529 CB CYS A 35 -4.078 3.024 -2.503 1.00 0.57 C ATOM 530 SG CYS A 35 -3.841 1.762 -1.233 1.00 1.89 S ATOM 0 H CYS A 35 -5.422 3.611 -4.911 1.00 0.53 H new ATOM 0 HA CYS A 35 -3.311 1.733 -4.020 1.00 0.52 H new ATOM 0 HB2 CYS A 35 -3.229 3.706 -2.532 1.00 0.57 H new ATOM 0 HB3 CYS A 35 -4.962 3.625 -2.290 1.00 0.57 H new ATOM 0 HG CYS A 35 -4.996 1.403 -0.757 1.00 1.89 H new ATOM 536 N SER A 36 -5.264 0.117 -4.250 1.00 0.48 N ATOM 537 CA SER A 36 -6.309 -0.890 -4.267 1.00 0.51 C ATOM 538 C SER A 36 -5.827 -2.081 -3.449 1.00 0.39 C ATOM 539 O SER A 36 -4.968 -2.830 -3.912 1.00 0.42 O ATOM 540 CB SER A 36 -6.653 -1.262 -5.712 1.00 0.72 C ATOM 541 OG SER A 36 -7.866 -1.986 -5.774 1.00 1.52 O ATOM 0 H SER A 36 -4.378 -0.214 -4.632 1.00 0.48 H new ATOM 0 HA SER A 36 -7.229 -0.515 -3.819 1.00 0.51 H new ATOM 0 HB2 SER A 36 -6.734 -0.357 -6.315 1.00 0.72 H new ATOM 0 HB3 SER A 36 -5.847 -1.859 -6.139 1.00 0.72 H new ATOM 0 HG SER A 36 -8.066 -2.211 -6.707 1.00 1.52 H new ATOM 547 N VAL A 37 -6.338 -2.227 -2.221 1.00 0.38 N ATOM 548 CA VAL A 37 -5.941 -3.296 -1.318 1.00 0.40 C ATOM 549 C VAL A 37 -7.061 -4.326 -1.184 1.00 0.49 C ATOM 550 O VAL A 37 -8.210 -3.966 -0.937 1.00 0.83 O ATOM 551 CB VAL A 37 -5.417 -2.719 0.009 1.00 0.52 C ATOM 552 CG1 VAL A 37 -6.515 -2.182 0.930 1.00 1.17 C ATOM 553 CG2 VAL A 37 -4.616 -3.778 0.764 1.00 1.87 C ATOM 0 H VAL A 37 -7.042 -1.600 -1.831 1.00 0.38 H new ATOM 0 HA VAL A 37 -5.098 -3.847 -1.735 1.00 0.40 H new ATOM 0 HB VAL A 37 -4.788 -1.873 -0.267 1.00 0.52 H new ATOM 0 HG11 VAL A 37 -6.066 -1.793 1.844 1.00 1.17 H new ATOM 0 HG12 VAL A 37 -7.056 -1.383 0.423 1.00 1.17 H new ATOM 0 HG13 VAL A 37 -7.206 -2.987 1.180 1.00 1.17 H new ATOM 0 HG21 VAL A 37 -4.250 -3.358 1.701 1.00 1.87 H new ATOM 0 HG22 VAL A 37 -5.255 -4.635 0.975 1.00 1.87 H new ATOM 0 HG23 VAL A 37 -3.770 -4.097 0.155 1.00 1.87 H new ATOM 563 N ALA A 38 -6.730 -5.603 -1.399 1.00 0.85 N ATOM 564 CA ALA A 38 -7.693 -6.683 -1.519 1.00 1.02 C ATOM 565 C ALA A 38 -7.343 -7.813 -0.553 1.00 0.93 C ATOM 566 O ALA A 38 -6.390 -8.561 -0.785 1.00 0.82 O ATOM 567 CB ALA A 38 -7.705 -7.174 -2.968 1.00 1.20 C ATOM 0 H ALA A 38 -5.763 -5.913 -1.495 1.00 0.85 H new ATOM 0 HA ALA A 38 -8.689 -6.326 -1.258 1.00 1.02 H new ATOM 0 HB1 ALA A 38 -8.425 -7.986 -3.071 1.00 1.20 H new ATOM 0 HB2 ALA A 38 -7.986 -6.353 -3.628 1.00 1.20 H new ATOM 0 HB3 ALA A 38 -6.712 -7.533 -3.239 1.00 1.20 H new ATOM 573 N LEU A 39 -8.162 -7.966 0.496 1.00 1.01 N ATOM 574 CA LEU A 39 -8.153 -9.112 1.406 1.00 0.99 C ATOM 575 C LEU A 39 -8.031 -10.423 0.636 1.00 0.80 C ATOM 576 O LEU A 39 -7.272 -11.300 1.035 1.00 0.77 O ATOM 577 CB LEU A 39 -9.449 -9.145 2.238 1.00 1.24 C ATOM 578 CG LEU A 39 -9.413 -8.228 3.469 1.00 1.21 C ATOM 579 CD1 LEU A 39 -10.832 -7.999 3.998 1.00 1.85 C ATOM 580 CD2 LEU A 39 -8.579 -8.853 4.596 1.00 2.41 C ATOM 0 H LEU A 39 -8.870 -7.273 0.740 1.00 1.01 H new ATOM 0 HA LEU A 39 -7.291 -9.002 2.065 1.00 0.99 H new ATOM 0 HB2 LEU A 39 -10.286 -8.854 1.603 1.00 1.24 H new ATOM 0 HB3 LEU A 39 -9.636 -10.168 2.563 1.00 1.24 H new ATOM 0 HG LEU A 39 -8.964 -7.284 3.162 1.00 1.21 H new ATOM 0 HD11 LEU A 39 -10.794 -7.347 4.871 1.00 1.85 H new ATOM 0 HD12 LEU A 39 -11.438 -7.532 3.222 1.00 1.85 H new ATOM 0 HD13 LEU A 39 -11.275 -8.955 4.278 1.00 1.85 H new ATOM 0 HD21 LEU A 39 -8.570 -8.183 5.456 1.00 2.41 H new ATOM 0 HD22 LEU A 39 -9.016 -9.809 4.885 1.00 2.41 H new ATOM 0 HD23 LEU A 39 -7.558 -9.011 4.248 1.00 2.41 H new ATOM 592 N ALA A 40 -8.748 -10.537 -0.488 1.00 0.75 N ATOM 593 CA ALA A 40 -8.820 -11.752 -1.293 1.00 0.72 C ATOM 594 C ALA A 40 -7.439 -12.298 -1.651 1.00 0.68 C ATOM 595 O ALA A 40 -7.290 -13.491 -1.891 1.00 0.79 O ATOM 596 CB ALA A 40 -9.598 -11.460 -2.578 1.00 0.74 C ATOM 0 H ALA A 40 -9.303 -9.770 -0.867 1.00 0.75 H new ATOM 0 HA ALA A 40 -9.327 -12.511 -0.698 1.00 0.72 H new ATOM 0 HB1 ALA A 40 -9.654 -12.365 -3.183 1.00 0.74 H new ATOM 0 HB2 ALA A 40 -10.605 -11.129 -2.326 1.00 0.74 H new ATOM 0 HB3 ALA A 40 -9.089 -10.678 -3.142 1.00 0.74 H new ATOM 602 N THR A 41 -6.445 -11.411 -1.727 1.00 0.66 N ATOM 603 CA THR A 41 -5.083 -11.743 -2.094 1.00 0.64 C ATOM 604 C THR A 41 -4.103 -11.152 -1.068 1.00 0.59 C ATOM 605 O THR A 41 -2.909 -11.087 -1.356 1.00 0.63 O ATOM 606 CB THR A 41 -4.864 -11.262 -3.545 1.00 0.72 C ATOM 607 OG1 THR A 41 -3.514 -11.343 -3.965 1.00 1.23 O ATOM 608 CG2 THR A 41 -5.392 -9.844 -3.794 1.00 1.40 C ATOM 0 H THR A 41 -6.577 -10.419 -1.528 1.00 0.66 H new ATOM 0 HA THR A 41 -4.897 -12.817 -2.072 1.00 0.64 H new ATOM 0 HB THR A 41 -5.449 -11.958 -4.147 1.00 0.72 H new ATOM 0 HG1 THR A 41 -2.924 -11.260 -3.187 1.00 1.23 H new ATOM 0 HG21 THR A 41 -5.208 -9.564 -4.831 1.00 1.40 H new ATOM 0 HG22 THR A 41 -6.463 -9.814 -3.594 1.00 1.40 H new ATOM 0 HG23 THR A 41 -4.880 -9.144 -3.133 1.00 1.40 H new ATOM 616 N ASN A 42 -4.600 -10.713 0.102 1.00 0.59 N ATOM 617 CA ASN A 42 -3.881 -9.922 1.105 1.00 0.53 C ATOM 618 C ASN A 42 -2.814 -9.030 0.468 1.00 0.49 C ATOM 619 O ASN A 42 -1.652 -9.076 0.861 1.00 0.51 O ATOM 620 CB ASN A 42 -3.290 -10.829 2.201 1.00 0.63 C ATOM 621 CG ASN A 42 -4.339 -11.286 3.209 1.00 1.06 C ATOM 622 OD1 ASN A 42 -4.980 -12.313 3.021 1.00 2.29 O ATOM 623 ND2 ASN A 42 -4.511 -10.548 4.305 1.00 1.11 N ATOM 0 H ASN A 42 -5.560 -10.912 0.383 1.00 0.59 H new ATOM 0 HA ASN A 42 -4.602 -9.257 1.580 1.00 0.53 H new ATOM 0 HB2 ASN A 42 -2.832 -11.702 1.737 1.00 0.63 H new ATOM 0 HB3 ASN A 42 -2.498 -10.293 2.724 1.00 0.63 H new ATOM 0 HD21 ASN A 42 -5.189 -10.834 5.011 1.00 1.11 H new ATOM 0 HD22 ASN A 42 -3.965 -9.697 4.438 1.00 1.11 H new ATOM 630 N LYS A 43 -3.187 -8.210 -0.520 1.00 0.49 N ATOM 631 CA LYS A 43 -2.219 -7.438 -1.295 1.00 0.49 C ATOM 632 C LYS A 43 -2.738 -6.030 -1.556 1.00 0.45 C ATOM 633 O LYS A 43 -3.929 -5.864 -1.812 1.00 0.48 O ATOM 634 CB LYS A 43 -1.828 -8.226 -2.562 1.00 0.56 C ATOM 635 CG LYS A 43 -1.425 -7.391 -3.784 1.00 0.61 C ATOM 636 CD LYS A 43 -2.659 -7.032 -4.638 1.00 0.76 C ATOM 637 CE LYS A 43 -2.991 -8.111 -5.678 1.00 0.73 C ATOM 638 NZ LYS A 43 -2.024 -8.156 -6.791 1.00 0.99 N ATOM 0 H LYS A 43 -4.157 -8.066 -0.800 1.00 0.49 H new ATOM 0 HA LYS A 43 -1.299 -7.297 -0.728 1.00 0.49 H new ATOM 0 HB2 LYS A 43 -0.999 -8.888 -2.311 1.00 0.56 H new ATOM 0 HB3 LYS A 43 -2.668 -8.861 -2.843 1.00 0.56 H new ATOM 0 HG2 LYS A 43 -0.926 -6.479 -3.457 1.00 0.61 H new ATOM 0 HG3 LYS A 43 -0.709 -7.947 -4.389 1.00 0.61 H new ATOM 0 HD2 LYS A 43 -3.519 -6.886 -3.984 1.00 0.76 H new ATOM 0 HD3 LYS A 43 -2.481 -6.085 -5.147 1.00 0.76 H new ATOM 0 HE2 LYS A 43 -3.018 -9.084 -5.188 1.00 0.73 H new ATOM 0 HE3 LYS A 43 -3.988 -7.928 -6.078 1.00 0.73 H new ATOM 0 HZ1 LYS A 43 -2.423 -8.710 -7.575 1.00 0.99 H new ATOM 0 HZ2 LYS A 43 -1.824 -7.189 -7.117 1.00 0.99 H new ATOM 0 HZ3 LYS A 43 -1.142 -8.601 -6.467 1.00 0.99 H new ATOM 652 N ALA A 44 -1.832 -5.044 -1.489 1.00 0.44 N ATOM 653 CA ALA A 44 -2.034 -3.673 -1.930 1.00 0.40 C ATOM 654 C ALA A 44 -1.389 -3.508 -3.300 1.00 0.40 C ATOM 655 O ALA A 44 -0.166 -3.569 -3.422 1.00 0.47 O ATOM 656 CB ALA A 44 -1.451 -2.673 -0.923 1.00 0.44 C ATOM 0 H ALA A 44 -0.899 -5.197 -1.107 1.00 0.44 H new ATOM 0 HA ALA A 44 -3.102 -3.466 -1.998 1.00 0.40 H new ATOM 0 HB1 ALA A 44 -1.618 -1.657 -1.281 1.00 0.44 H new ATOM 0 HB2 ALA A 44 -1.940 -2.802 0.043 1.00 0.44 H new ATOM 0 HB3 ALA A 44 -0.381 -2.848 -0.814 1.00 0.44 H new ATOM 662 N HIS A 45 -2.224 -3.299 -4.317 1.00 0.39 N ATOM 663 CA HIS A 45 -1.831 -2.759 -5.604 1.00 0.41 C ATOM 664 C HIS A 45 -1.728 -1.256 -5.415 1.00 0.37 C ATOM 665 O HIS A 45 -2.756 -0.582 -5.337 1.00 0.48 O ATOM 666 CB HIS A 45 -2.885 -3.167 -6.647 1.00 0.51 C ATOM 667 CG HIS A 45 -2.528 -2.876 -8.081 1.00 0.61 C ATOM 668 ND1 HIS A 45 -2.360 -3.795 -9.087 1.00 0.84 N ATOM 669 CD2 HIS A 45 -2.087 -1.681 -8.555 1.00 0.55 C ATOM 670 CE1 HIS A 45 -1.857 -3.149 -10.153 1.00 0.82 C ATOM 671 NE2 HIS A 45 -1.694 -1.843 -9.884 1.00 0.68 N ATOM 0 H HIS A 45 -3.220 -3.509 -4.260 1.00 0.39 H new ATOM 0 HA HIS A 45 -0.874 -3.138 -5.963 1.00 0.41 H new ATOM 0 HB2 HIS A 45 -3.073 -4.236 -6.548 1.00 0.51 H new ATOM 0 HB3 HIS A 45 -3.819 -2.656 -6.413 1.00 0.51 H new ATOM 0 HD1 HIS A 45 -2.578 -4.790 -9.035 1.00 0.84 H new ATOM 0 HD2 HIS A 45 -2.047 -0.758 -7.995 1.00 0.55 H new ATOM 0 HE1 HIS A 45 -1.617 -3.616 -11.097 1.00 0.82 H new ATOM 679 N ILE A 46 -0.503 -0.733 -5.323 1.00 0.40 N ATOM 680 CA ILE A 46 -0.282 0.697 -5.231 1.00 0.38 C ATOM 681 C ILE A 46 0.356 1.170 -6.526 1.00 0.41 C ATOM 682 O ILE A 46 1.504 0.849 -6.829 1.00 0.74 O ATOM 683 CB ILE A 46 0.551 1.071 -4.000 1.00 0.44 C ATOM 684 CG1 ILE A 46 -0.035 0.375 -2.765 1.00 0.80 C ATOM 685 CG2 ILE A 46 0.492 2.598 -3.828 1.00 0.87 C ATOM 686 CD1 ILE A 46 0.685 0.805 -1.496 1.00 0.90 C ATOM 0 H ILE A 46 0.351 -1.290 -5.311 1.00 0.40 H new ATOM 0 HA ILE A 46 -1.237 1.205 -5.098 1.00 0.38 H new ATOM 0 HB ILE A 46 1.587 0.754 -4.122 1.00 0.44 H new ATOM 0 HG12 ILE A 46 -1.096 0.610 -2.681 1.00 0.80 H new ATOM 0 HG13 ILE A 46 0.044 -0.706 -2.882 1.00 0.80 H new ATOM 0 HG21 ILE A 46 1.079 2.889 -2.957 1.00 0.87 H new ATOM 0 HG22 ILE A 46 0.899 3.080 -4.717 1.00 0.87 H new ATOM 0 HG23 ILE A 46 -0.543 2.909 -3.689 1.00 0.87 H new ATOM 0 HD11 ILE A 46 0.247 0.295 -0.638 1.00 0.90 H new ATOM 0 HD12 ILE A 46 1.741 0.546 -1.571 1.00 0.90 H new ATOM 0 HD13 ILE A 46 0.584 1.883 -1.368 1.00 0.90 H new ATOM 698 N LYS A 47 -0.389 1.969 -7.281 1.00 0.53 N ATOM 699 CA LYS A 47 0.173 2.751 -8.356 1.00 0.54 C ATOM 700 C LYS A 47 0.715 4.028 -7.701 1.00 0.51 C ATOM 701 O LYS A 47 -0.071 4.865 -7.258 1.00 0.57 O ATOM 702 CB LYS A 47 -0.926 3.052 -9.382 1.00 0.64 C ATOM 703 CG LYS A 47 -1.551 1.822 -10.062 1.00 0.81 C ATOM 704 CD LYS A 47 -0.624 1.112 -11.058 1.00 1.23 C ATOM 705 CE LYS A 47 -0.462 1.883 -12.377 1.00 1.93 C ATOM 706 NZ LYS A 47 0.668 1.356 -13.167 1.00 3.06 N ATOM 0 H LYS A 47 -1.395 2.087 -7.159 1.00 0.53 H new ATOM 0 HA LYS A 47 0.971 2.235 -8.889 1.00 0.54 H new ATOM 0 HB2 LYS A 47 -1.718 3.613 -8.886 1.00 0.64 H new ATOM 0 HB3 LYS A 47 -0.511 3.700 -10.154 1.00 0.64 H new ATOM 0 HG2 LYS A 47 -1.852 1.110 -9.293 1.00 0.81 H new ATOM 0 HG3 LYS A 47 -2.457 2.131 -10.583 1.00 0.81 H new ATOM 0 HD2 LYS A 47 0.356 0.975 -10.600 1.00 1.23 H new ATOM 0 HD3 LYS A 47 -1.019 0.118 -11.270 1.00 1.23 H new ATOM 0 HE2 LYS A 47 -1.381 1.811 -12.959 1.00 1.93 H new ATOM 0 HE3 LYS A 47 -0.300 2.940 -12.166 1.00 1.93 H new ATOM 0 HZ1 LYS A 47 0.692 1.825 -14.095 1.00 3.06 H new ATOM 0 HZ2 LYS A 47 1.559 1.539 -12.663 1.00 3.06 H new ATOM 0 HZ3 LYS A 47 0.550 0.331 -13.301 1.00 3.06 H new ATOM 720 N TYR A 48 2.038 4.160 -7.595 1.00 0.66 N ATOM 721 CA TYR A 48 2.722 5.349 -7.097 1.00 0.61 C ATOM 722 C TYR A 48 4.046 5.446 -7.860 1.00 0.87 C ATOM 723 O TYR A 48 4.429 4.449 -8.475 1.00 1.24 O ATOM 724 CB TYR A 48 2.941 5.248 -5.577 1.00 0.77 C ATOM 725 CG TYR A 48 4.158 4.453 -5.144 1.00 1.04 C ATOM 726 CD1 TYR A 48 5.426 5.062 -5.128 1.00 1.66 C ATOM 727 CD2 TYR A 48 4.036 3.110 -4.752 1.00 2.26 C ATOM 728 CE1 TYR A 48 6.576 4.299 -4.890 1.00 1.80 C ATOM 729 CE2 TYR A 48 5.173 2.409 -4.320 1.00 2.66 C ATOM 730 CZ TYR A 48 6.450 2.961 -4.505 1.00 1.79 C ATOM 731 OH TYR A 48 7.568 2.204 -4.337 1.00 2.10 O ATOM 0 H TYR A 48 2.682 3.416 -7.863 1.00 0.66 H new ATOM 0 HA TYR A 48 2.129 6.249 -7.260 1.00 0.61 H new ATOM 0 HB2 TYR A 48 3.024 6.256 -5.172 1.00 0.77 H new ATOM 0 HB3 TYR A 48 2.056 4.797 -5.129 1.00 0.77 H new ATOM 0 HD1 TYR A 48 5.513 6.125 -5.300 1.00 1.66 H new ATOM 0 HD2 TYR A 48 3.074 2.620 -4.783 1.00 2.26 H new ATOM 0 HE1 TYR A 48 7.555 4.742 -5.003 1.00 1.80 H new ATOM 0 HE2 TYR A 48 5.065 1.445 -3.845 1.00 2.66 H new ATOM 0 HH TYR A 48 8.362 2.747 -4.525 1.00 2.10 H new ATOM 741 N ASP A 49 4.756 6.584 -7.781 1.00 0.94 N ATOM 742 CA ASP A 49 6.088 6.727 -8.377 1.00 1.32 C ATOM 743 C ASP A 49 7.176 7.143 -7.371 1.00 1.04 C ATOM 744 O ASP A 49 6.942 8.020 -6.528 1.00 0.92 O ATOM 745 CB ASP A 49 6.035 7.659 -9.594 1.00 1.81 C ATOM 746 CG ASP A 49 5.813 6.845 -10.856 1.00 3.06 C ATOM 747 OD1 ASP A 49 6.661 5.954 -11.085 1.00 4.37 O ATOM 748 OD2 ASP A 49 4.799 7.088 -11.541 1.00 3.42 O ATOM 0 H ASP A 49 4.423 7.423 -7.305 1.00 0.94 H new ATOM 0 HA ASP A 49 6.388 5.735 -8.716 1.00 1.32 H new ATOM 0 HB2 ASP A 49 5.231 8.385 -9.473 1.00 1.81 H new ATOM 0 HB3 ASP A 49 6.965 8.223 -9.673 1.00 1.81 H new ATOM 753 N PRO A 50 8.373 6.521 -7.426 1.00 1.11 N ATOM 754 CA PRO A 50 9.384 6.580 -6.376 1.00 1.16 C ATOM 755 C PRO A 50 10.232 7.859 -6.430 1.00 1.23 C ATOM 756 O PRO A 50 11.457 7.814 -6.343 1.00 2.06 O ATOM 757 CB PRO A 50 10.228 5.315 -6.577 1.00 1.45 C ATOM 758 CG PRO A 50 10.225 5.174 -8.096 1.00 1.56 C ATOM 759 CD PRO A 50 8.784 5.550 -8.433 1.00 1.36 C ATOM 0 HA PRO A 50 8.927 6.616 -5.387 1.00 1.16 H new ATOM 0 HB2 PRO A 50 11.236 5.429 -6.179 1.00 1.45 H new ATOM 0 HB3 PRO A 50 9.788 4.448 -6.085 1.00 1.45 H new ATOM 0 HG2 PRO A 50 10.945 5.840 -8.571 1.00 1.56 H new ATOM 0 HG3 PRO A 50 10.470 4.161 -8.415 1.00 1.56 H new ATOM 0 HD2 PRO A 50 8.716 5.975 -9.434 1.00 1.36 H new ATOM 0 HD3 PRO A 50 8.138 4.672 -8.415 1.00 1.36 H new ATOM 767 N GLU A 51 9.562 9.002 -6.540 1.00 1.23 N ATOM 768 CA GLU A 51 10.170 10.312 -6.732 1.00 1.15 C ATOM 769 C GLU A 51 9.217 11.395 -6.226 1.00 0.96 C ATOM 770 O GLU A 51 9.597 12.259 -5.435 1.00 1.41 O ATOM 771 CB GLU A 51 10.560 10.501 -8.206 1.00 1.37 C ATOM 772 CG GLU A 51 9.471 10.111 -9.220 1.00 1.57 C ATOM 773 CD GLU A 51 9.962 10.345 -10.642 1.00 2.16 C ATOM 774 OE1 GLU A 51 10.115 11.535 -10.988 1.00 2.77 O ATOM 775 OE2 GLU A 51 10.190 9.337 -11.342 1.00 3.11 O ATOM 0 H GLU A 51 8.544 9.042 -6.496 1.00 1.23 H new ATOM 0 HA GLU A 51 11.089 10.391 -6.152 1.00 1.15 H new ATOM 0 HB2 GLU A 51 10.826 11.546 -8.365 1.00 1.37 H new ATOM 0 HB3 GLU A 51 11.453 9.910 -8.409 1.00 1.37 H new ATOM 0 HG2 GLU A 51 9.202 9.063 -9.089 1.00 1.57 H new ATOM 0 HG3 GLU A 51 8.570 10.697 -9.039 1.00 1.57 H new ATOM 782 N ILE A 52 7.945 11.303 -6.617 1.00 0.97 N ATOM 783 CA ILE A 52 6.887 12.066 -5.994 1.00 1.36 C ATOM 784 C ILE A 52 6.705 11.555 -4.574 1.00 1.25 C ATOM 785 O ILE A 52 6.433 12.366 -3.682 1.00 1.54 O ATOM 786 CB ILE A 52 5.600 12.072 -6.838 1.00 1.65 C ATOM 787 CG1 ILE A 52 5.184 10.691 -7.380 1.00 2.46 C ATOM 788 CG2 ILE A 52 5.794 13.052 -8.002 1.00 1.85 C ATOM 789 CD1 ILE A 52 3.911 10.777 -8.234 1.00 3.23 C ATOM 0 H ILE A 52 7.630 10.696 -7.374 1.00 0.97 H new ATOM 0 HA ILE A 52 7.161 13.119 -5.939 1.00 1.36 H new ATOM 0 HB ILE A 52 4.788 12.378 -6.179 1.00 1.65 H new ATOM 0 HG12 ILE A 52 5.995 10.275 -7.977 1.00 2.46 H new ATOM 0 HG13 ILE A 52 5.018 10.008 -6.547 1.00 2.46 H new ATOM 0 HG21 ILE A 52 4.893 13.072 -8.615 1.00 1.85 H new ATOM 0 HG22 ILE A 52 5.988 14.050 -7.609 1.00 1.85 H new ATOM 0 HG23 ILE A 52 6.639 12.731 -8.611 1.00 1.85 H new ATOM 0 HD11 ILE A 52 3.649 9.784 -8.598 1.00 3.23 H new ATOM 0 HD12 ILE A 52 3.093 11.169 -7.629 1.00 3.23 H new ATOM 0 HD13 ILE A 52 4.086 11.440 -9.082 1.00 3.23 H new ATOM 801 N ILE A 53 6.934 10.254 -4.352 1.00 0.96 N ATOM 802 CA ILE A 53 6.998 9.707 -3.012 1.00 0.71 C ATOM 803 C ILE A 53 8.231 8.815 -2.797 1.00 0.88 C ATOM 804 O ILE A 53 9.292 9.330 -2.431 1.00 2.40 O ATOM 805 CB ILE A 53 5.610 9.169 -2.632 1.00 0.55 C ATOM 806 CG1 ILE A 53 5.564 8.957 -1.133 1.00 0.73 C ATOM 807 CG2 ILE A 53 5.080 7.959 -3.408 1.00 0.89 C ATOM 808 CD1 ILE A 53 4.136 8.720 -0.662 1.00 1.15 C ATOM 0 H ILE A 53 7.077 9.568 -5.093 1.00 0.96 H new ATOM 0 HA ILE A 53 7.200 10.475 -2.265 1.00 0.71 H new ATOM 0 HB ILE A 53 4.908 9.941 -2.946 1.00 0.55 H new ATOM 0 HG12 ILE A 53 6.187 8.104 -0.863 1.00 0.73 H new ATOM 0 HG13 ILE A 53 5.979 9.828 -0.626 1.00 0.73 H new ATOM 0 HG21 ILE A 53 4.092 7.690 -3.033 1.00 0.89 H new ATOM 0 HG22 ILE A 53 5.011 8.208 -4.467 1.00 0.89 H new ATOM 0 HG23 ILE A 53 5.759 7.117 -3.277 1.00 0.89 H new ATOM 0 HD11 ILE A 53 4.129 8.570 0.418 1.00 1.15 H new ATOM 0 HD12 ILE A 53 3.522 9.585 -0.912 1.00 1.15 H new ATOM 0 HD13 ILE A 53 3.733 7.835 -1.154 1.00 1.15 H new ATOM 820 N GLY A 54 8.134 7.503 -3.019 1.00 1.15 N ATOM 821 CA GLY A 54 9.145 6.531 -2.619 1.00 0.79 C ATOM 822 C GLY A 54 8.465 5.316 -1.990 1.00 0.62 C ATOM 823 O GLY A 54 7.384 5.464 -1.422 1.00 0.79 O ATOM 0 H GLY A 54 7.334 7.081 -3.491 1.00 1.15 H new ATOM 0 HA2 GLY A 54 9.732 6.224 -3.485 1.00 0.79 H new ATOM 0 HA3 GLY A 54 9.837 6.982 -1.908 1.00 0.79 H new ATOM 827 N PRO A 55 9.080 4.123 -2.056 1.00 0.49 N ATOM 828 CA PRO A 55 8.579 2.954 -1.354 1.00 0.65 C ATOM 829 C PRO A 55 8.569 3.240 0.145 1.00 0.66 C ATOM 830 O PRO A 55 7.519 3.176 0.777 1.00 0.76 O ATOM 831 CB PRO A 55 9.517 1.797 -1.724 1.00 1.01 C ATOM 832 CG PRO A 55 10.797 2.472 -2.223 1.00 0.83 C ATOM 833 CD PRO A 55 10.324 3.828 -2.750 1.00 0.52 C ATOM 0 HA PRO A 55 7.557 2.697 -1.632 1.00 0.65 H new ATOM 0 HB2 PRO A 55 9.717 1.159 -0.863 1.00 1.01 H new ATOM 0 HB3 PRO A 55 9.078 1.164 -2.495 1.00 1.01 H new ATOM 0 HG2 PRO A 55 11.525 2.588 -1.420 1.00 0.83 H new ATOM 0 HG3 PRO A 55 11.277 1.886 -3.006 1.00 0.83 H new ATOM 0 HD2 PRO A 55 11.069 4.601 -2.559 1.00 0.52 H new ATOM 0 HD3 PRO A 55 10.169 3.794 -3.828 1.00 0.52 H new ATOM 841 N ARG A 56 9.746 3.588 0.679 1.00 0.74 N ATOM 842 CA ARG A 56 10.020 3.916 2.075 1.00 1.06 C ATOM 843 C ARG A 56 8.816 4.522 2.800 1.00 0.82 C ATOM 844 O ARG A 56 8.410 4.034 3.852 1.00 0.78 O ATOM 845 CB ARG A 56 11.252 4.846 2.164 1.00 1.61 C ATOM 846 CG ARG A 56 11.389 5.823 0.982 1.00 3.49 C ATOM 847 CD ARG A 56 12.397 6.951 1.255 1.00 4.81 C ATOM 848 NE ARG A 56 12.625 7.764 0.043 1.00 6.66 N ATOM 849 CZ ARG A 56 11.697 8.548 -0.534 1.00 8.34 C ATOM 850 NH1 ARG A 56 10.593 8.867 0.132 1.00 8.71 N ATOM 851 NH2 ARG A 56 11.843 8.978 -1.789 1.00 10.04 N ATOM 0 H ARG A 56 10.586 3.651 0.104 1.00 0.74 H new ATOM 0 HA ARG A 56 10.235 2.980 2.590 1.00 1.06 H new ATOM 0 HB2 ARG A 56 11.196 5.418 3.090 1.00 1.61 H new ATOM 0 HB3 ARG A 56 12.152 4.234 2.222 1.00 1.61 H new ATOM 0 HG2 ARG A 56 11.700 5.271 0.095 1.00 3.49 H new ATOM 0 HG3 ARG A 56 10.414 6.258 0.762 1.00 3.49 H new ATOM 0 HD2 ARG A 56 12.027 7.587 2.059 1.00 4.81 H new ATOM 0 HD3 ARG A 56 13.341 6.525 1.594 1.00 4.81 H new ATOM 0 HE ARG A 56 13.550 7.728 -0.386 1.00 6.66 H new ATOM 0 HH11 ARG A 56 10.450 8.518 1.080 1.00 8.71 H new ATOM 0 HH12 ARG A 56 9.888 9.462 -0.304 1.00 8.71 H new ATOM 0 HH21 ARG A 56 12.668 8.713 -2.326 1.00 10.04 H new ATOM 0 HH22 ARG A 56 11.129 9.572 -2.211 1.00 10.04 H new ATOM 865 N ASP A 57 8.261 5.601 2.254 1.00 0.77 N ATOM 866 CA ASP A 57 7.233 6.390 2.913 1.00 0.73 C ATOM 867 C ASP A 57 5.992 5.521 3.088 1.00 0.57 C ATOM 868 O ASP A 57 5.452 5.394 4.190 1.00 0.56 O ATOM 869 CB ASP A 57 6.916 7.649 2.088 1.00 0.84 C ATOM 870 CG ASP A 57 8.146 8.429 1.638 1.00 1.83 C ATOM 871 OD1 ASP A 57 9.225 8.258 2.252 1.00 2.85 O ATOM 872 OD2 ASP A 57 8.053 9.124 0.602 1.00 2.81 O ATOM 0 H ASP A 57 8.518 5.953 1.332 1.00 0.77 H new ATOM 0 HA ASP A 57 7.583 6.719 3.892 1.00 0.73 H new ATOM 0 HB2 ASP A 57 6.343 7.358 1.208 1.00 0.84 H new ATOM 0 HB3 ASP A 57 6.279 8.307 2.680 1.00 0.84 H new ATOM 877 N ILE A 58 5.554 4.893 1.993 1.00 0.50 N ATOM 878 CA ILE A 58 4.410 4.000 2.031 1.00 0.46 C ATOM 879 C ILE A 58 4.698 2.844 2.978 1.00 0.47 C ATOM 880 O ILE A 58 3.872 2.559 3.836 1.00 0.49 O ATOM 881 CB ILE A 58 4.029 3.496 0.634 1.00 0.51 C ATOM 882 CG1 ILE A 58 3.555 4.649 -0.250 1.00 0.54 C ATOM 883 CG2 ILE A 58 2.912 2.451 0.741 1.00 0.60 C ATOM 884 CD1 ILE A 58 3.954 4.374 -1.700 1.00 0.81 C ATOM 0 H ILE A 58 5.980 4.992 1.072 1.00 0.50 H new ATOM 0 HA ILE A 58 3.551 4.558 2.403 1.00 0.46 H new ATOM 0 HB ILE A 58 4.914 3.046 0.183 1.00 0.51 H new ATOM 0 HG12 ILE A 58 2.473 4.760 -0.174 1.00 0.54 H new ATOM 0 HG13 ILE A 58 3.996 5.587 0.089 1.00 0.54 H new ATOM 0 HG21 ILE A 58 2.647 2.098 -0.256 1.00 0.60 H new ATOM 0 HG22 ILE A 58 3.256 1.611 1.344 1.00 0.60 H new ATOM 0 HG23 ILE A 58 2.037 2.900 1.211 1.00 0.60 H new ATOM 0 HD11 ILE A 58 3.617 5.195 -2.332 1.00 0.81 H new ATOM 0 HD12 ILE A 58 5.038 4.285 -1.768 1.00 0.81 H new ATOM 0 HD13 ILE A 58 3.492 3.445 -2.035 1.00 0.81 H new ATOM 896 N ILE A 59 5.848 2.182 2.833 1.00 0.54 N ATOM 897 CA ILE A 59 6.210 1.053 3.686 1.00 0.65 C ATOM 898 C ILE A 59 6.034 1.438 5.159 1.00 0.61 C ATOM 899 O ILE A 59 5.212 0.828 5.843 1.00 0.56 O ATOM 900 CB ILE A 59 7.622 0.533 3.354 1.00 0.84 C ATOM 901 CG1 ILE A 59 7.739 -0.003 1.912 1.00 1.00 C ATOM 902 CG2 ILE A 59 8.063 -0.551 4.350 1.00 1.02 C ATOM 903 CD1 ILE A 59 6.749 -1.114 1.546 1.00 1.53 C ATOM 0 H ILE A 59 6.547 2.412 2.127 1.00 0.54 H new ATOM 0 HA ILE A 59 5.537 0.218 3.490 1.00 0.65 H new ATOM 0 HB ILE A 59 8.287 1.392 3.439 1.00 0.84 H new ATOM 0 HG12 ILE A 59 7.600 0.828 1.220 1.00 1.00 H new ATOM 0 HG13 ILE A 59 8.752 -0.377 1.762 1.00 1.00 H new ATOM 0 HG21 ILE A 59 9.063 -0.899 4.090 1.00 1.02 H new ATOM 0 HG22 ILE A 59 8.073 -0.136 5.358 1.00 1.02 H new ATOM 0 HG23 ILE A 59 7.366 -1.388 4.309 1.00 1.02 H new ATOM 0 HD11 ILE A 59 6.913 -1.421 0.513 1.00 1.53 H new ATOM 0 HD12 ILE A 59 6.899 -1.968 2.207 1.00 1.53 H new ATOM 0 HD13 ILE A 59 5.730 -0.744 1.657 1.00 1.53 H new ATOM 915 N HIS A 60 6.723 2.494 5.609 1.00 0.65 N ATOM 916 CA HIS A 60 6.600 3.002 6.968 1.00 0.66 C ATOM 917 C HIS A 60 5.133 3.229 7.316 1.00 0.54 C ATOM 918 O HIS A 60 4.680 2.838 8.389 1.00 0.53 O ATOM 919 CB HIS A 60 7.381 4.308 7.136 1.00 0.77 C ATOM 920 CG HIS A 60 8.875 4.139 7.093 1.00 1.20 C ATOM 921 ND1 HIS A 60 9.713 4.666 6.141 1.00 2.19 N ATOM 922 CD2 HIS A 60 9.652 3.504 8.023 1.00 1.39 C ATOM 923 CE1 HIS A 60 10.970 4.362 6.490 1.00 2.82 C ATOM 924 NE2 HIS A 60 10.989 3.662 7.638 1.00 2.28 N ATOM 0 H HIS A 60 7.382 3.018 5.033 1.00 0.65 H new ATOM 0 HA HIS A 60 7.019 2.258 7.646 1.00 0.66 H new ATOM 0 HB2 HIS A 60 7.082 5.002 6.350 1.00 0.77 H new ATOM 0 HB3 HIS A 60 7.105 4.765 8.086 1.00 0.77 H new ATOM 0 HD1 HIS A 60 9.429 5.194 5.316 1.00 2.19 H new ATOM 0 HD2 HIS A 60 9.298 2.976 8.896 1.00 1.39 H new ATOM 0 HE1 HIS A 60 11.848 4.641 5.926 1.00 2.82 H new ATOM 932 N THR A 61 4.384 3.864 6.412 1.00 0.49 N ATOM 933 CA THR A 61 2.969 4.106 6.637 1.00 0.44 C ATOM 934 C THR A 61 2.216 2.786 6.881 1.00 0.37 C ATOM 935 O THR A 61 1.460 2.693 7.843 1.00 0.35 O ATOM 936 CB THR A 61 2.398 4.965 5.498 1.00 0.51 C ATOM 937 OG1 THR A 61 3.122 6.176 5.423 1.00 0.69 O ATOM 938 CG2 THR A 61 0.932 5.319 5.730 1.00 0.66 C ATOM 0 H THR A 61 4.738 4.216 5.523 1.00 0.49 H new ATOM 0 HA THR A 61 2.829 4.683 7.551 1.00 0.44 H new ATOM 0 HB THR A 61 2.482 4.385 4.579 1.00 0.51 H new ATOM 0 HG1 THR A 61 3.988 6.013 4.994 1.00 0.69 H new ATOM 0 HG21 THR A 61 0.569 5.927 4.901 1.00 0.66 H new ATOM 0 HG22 THR A 61 0.343 4.404 5.795 1.00 0.66 H new ATOM 0 HG23 THR A 61 0.836 5.879 6.660 1.00 0.66 H new ATOM 946 N ILE A 62 2.417 1.757 6.054 1.00 0.45 N ATOM 947 CA ILE A 62 1.707 0.483 6.165 1.00 0.47 C ATOM 948 C ILE A 62 1.971 -0.178 7.529 1.00 0.45 C ATOM 949 O ILE A 62 1.014 -0.552 8.217 1.00 0.42 O ATOM 950 CB ILE A 62 2.048 -0.432 4.971 1.00 0.58 C ATOM 951 CG1 ILE A 62 1.622 0.155 3.610 1.00 0.74 C ATOM 952 CG2 ILE A 62 1.410 -1.819 5.125 1.00 0.60 C ATOM 953 CD1 ILE A 62 0.122 0.071 3.317 1.00 1.66 C ATOM 0 H ILE A 62 3.083 1.786 5.282 1.00 0.45 H new ATOM 0 HA ILE A 62 0.634 0.669 6.120 1.00 0.47 H new ATOM 0 HB ILE A 62 3.135 -0.515 4.981 1.00 0.58 H new ATOM 0 HG12 ILE A 62 1.928 1.200 3.569 1.00 0.74 H new ATOM 0 HG13 ILE A 62 2.162 -0.367 2.820 1.00 0.74 H new ATOM 0 HG21 ILE A 62 1.671 -2.437 4.266 1.00 0.60 H new ATOM 0 HG22 ILE A 62 1.779 -2.290 6.036 1.00 0.60 H new ATOM 0 HG23 ILE A 62 0.326 -1.717 5.182 1.00 0.60 H new ATOM 0 HD11 ILE A 62 -0.083 0.508 2.340 1.00 1.66 H new ATOM 0 HD12 ILE A 62 -0.192 -0.973 3.321 1.00 1.66 H new ATOM 0 HD13 ILE A 62 -0.429 0.618 4.082 1.00 1.66 H new ATOM 965 N GLU A 63 3.240 -0.309 7.937 1.00 0.57 N ATOM 966 CA GLU A 63 3.559 -0.850 9.262 1.00 0.72 C ATOM 967 C GLU A 63 2.965 0.038 10.352 1.00 0.64 C ATOM 968 O GLU A 63 2.269 -0.450 11.241 1.00 0.69 O ATOM 969 CB GLU A 63 5.065 -1.103 9.484 1.00 1.02 C ATOM 970 CG GLU A 63 5.991 -0.603 8.372 1.00 1.35 C ATOM 971 CD GLU A 63 7.466 -0.678 8.749 1.00 2.01 C ATOM 972 OE1 GLU A 63 7.776 -1.392 9.728 1.00 2.95 O ATOM 973 OE2 GLU A 63 8.255 0.004 8.060 1.00 2.75 O ATOM 0 H GLU A 63 4.052 -0.051 7.376 1.00 0.57 H new ATOM 0 HA GLU A 63 3.097 -1.835 9.319 1.00 0.72 H new ATOM 0 HB2 GLU A 63 5.361 -0.628 10.419 1.00 1.02 H new ATOM 0 HB3 GLU A 63 5.221 -2.175 9.607 1.00 1.02 H new ATOM 0 HG2 GLU A 63 5.821 -1.194 7.472 1.00 1.35 H new ATOM 0 HG3 GLU A 63 5.735 0.428 8.130 1.00 1.35 H new ATOM 980 N SER A 64 3.218 1.344 10.262 1.00 0.59 N ATOM 981 CA SER A 64 2.726 2.325 11.216 1.00 0.63 C ATOM 982 C SER A 64 1.208 2.194 11.412 1.00 0.54 C ATOM 983 O SER A 64 0.729 2.282 12.540 1.00 0.73 O ATOM 984 CB SER A 64 3.168 3.728 10.779 1.00 0.69 C ATOM 985 OG SER A 64 2.745 4.725 11.691 1.00 0.90 O ATOM 0 H SER A 64 3.778 1.751 9.513 1.00 0.59 H new ATOM 0 HA SER A 64 3.163 2.139 12.197 1.00 0.63 H new ATOM 0 HB2 SER A 64 4.254 3.755 10.690 1.00 0.69 H new ATOM 0 HB3 SER A 64 2.762 3.945 9.791 1.00 0.69 H new ATOM 0 HG SER A 64 3.047 5.603 11.379 1.00 0.90 H new ATOM 991 N LEU A 65 0.432 1.989 10.341 1.00 0.43 N ATOM 992 CA LEU A 65 -0.994 1.749 10.476 1.00 0.47 C ATOM 993 C LEU A 65 -1.280 0.378 11.078 1.00 0.63 C ATOM 994 O LEU A 65 -2.174 0.273 11.923 1.00 1.19 O ATOM 995 CB LEU A 65 -1.664 1.834 9.109 1.00 0.59 C ATOM 996 CG LEU A 65 -1.559 3.237 8.506 1.00 0.79 C ATOM 997 CD1 LEU A 65 -1.666 3.059 6.999 1.00 1.84 C ATOM 998 CD2 LEU A 65 -2.637 4.182 9.037 1.00 1.23 C ATOM 0 H LEU A 65 0.773 1.986 9.380 1.00 0.43 H new ATOM 0 HA LEU A 65 -1.393 2.512 11.145 1.00 0.47 H new ATOM 0 HB2 LEU A 65 -1.203 1.114 8.434 1.00 0.59 H new ATOM 0 HB3 LEU A 65 -2.714 1.557 9.202 1.00 0.59 H new ATOM 0 HG LEU A 65 -0.614 3.702 8.785 1.00 0.79 H new ATOM 0 HD11 LEU A 65 -1.597 4.032 6.512 1.00 1.84 H new ATOM 0 HD12 LEU A 65 -0.855 2.420 6.650 1.00 1.84 H new ATOM 0 HD13 LEU A 65 -2.623 2.597 6.754 1.00 1.84 H new ATOM 0 HD21 LEU A 65 -2.518 5.164 8.578 1.00 1.23 H new ATOM 0 HD22 LEU A 65 -3.622 3.784 8.793 1.00 1.23 H new ATOM 0 HD23 LEU A 65 -2.540 4.273 10.119 1.00 1.23 H new ATOM 1010 N GLY A 66 -0.660 -0.681 10.550 1.00 0.62 N ATOM 1011 CA GLY A 66 -0.891 -2.019 11.072 1.00 0.79 C ATOM 1012 C GLY A 66 0.168 -3.066 10.725 1.00 0.85 C ATOM 1013 O GLY A 66 0.442 -3.944 11.542 1.00 1.37 O ATOM 0 H GLY A 66 -0.003 -0.634 9.771 1.00 0.62 H new ATOM 0 HA2 GLY A 66 -0.969 -1.956 12.157 1.00 0.79 H new ATOM 0 HA3 GLY A 66 -1.855 -2.370 10.703 1.00 0.79 H new ATOM 1017 N PHE A 67 0.615 -3.099 9.466 1.00 0.76 N ATOM 1018 CA PHE A 67 0.767 -4.371 8.756 1.00 0.62 C ATOM 1019 C PHE A 67 2.173 -4.567 8.184 1.00 0.93 C ATOM 1020 O PHE A 67 2.852 -3.595 7.872 1.00 1.52 O ATOM 1021 CB PHE A 67 -0.267 -4.409 7.619 1.00 0.61 C ATOM 1022 CG PHE A 67 -1.609 -3.775 7.951 1.00 0.46 C ATOM 1023 CD1 PHE A 67 -2.470 -4.381 8.885 1.00 1.88 C ATOM 1024 CD2 PHE A 67 -1.922 -2.492 7.462 1.00 1.69 C ATOM 1025 CE1 PHE A 67 -3.724 -3.808 9.164 1.00 1.85 C ATOM 1026 CE2 PHE A 67 -3.147 -1.889 7.790 1.00 1.73 C ATOM 1027 CZ PHE A 67 -4.080 -2.580 8.577 1.00 0.42 C ATOM 0 H PHE A 67 0.874 -2.274 8.925 1.00 0.76 H new ATOM 0 HA PHE A 67 0.606 -5.181 9.467 1.00 0.62 H new ATOM 0 HB2 PHE A 67 0.152 -3.903 6.750 1.00 0.61 H new ATOM 0 HB3 PHE A 67 -0.433 -5.448 7.334 1.00 0.61 H new ATOM 0 HD1 PHE A 67 -2.167 -5.287 9.388 1.00 1.88 H new ATOM 0 HD2 PHE A 67 -1.217 -1.970 6.832 1.00 1.69 H new ATOM 0 HE1 PHE A 67 -4.412 -4.310 9.828 1.00 1.85 H new ATOM 0 HE2 PHE A 67 -3.371 -0.893 7.436 1.00 1.73 H new ATOM 0 HZ PHE A 67 -5.068 -2.171 8.732 1.00 0.42 H new ATOM 1037 N GLU A 68 2.583 -5.816 7.946 1.00 0.74 N ATOM 1038 CA GLU A 68 3.836 -6.077 7.240 1.00 0.89 C ATOM 1039 C GLU A 68 3.562 -5.828 5.752 1.00 0.94 C ATOM 1040 O GLU A 68 2.468 -6.129 5.271 1.00 1.32 O ATOM 1041 CB GLU A 68 4.332 -7.494 7.581 1.00 1.17 C ATOM 1042 CG GLU A 68 5.304 -8.118 6.563 1.00 2.88 C ATOM 1043 CD GLU A 68 6.553 -7.286 6.347 1.00 4.01 C ATOM 1044 OE1 GLU A 68 7.292 -7.095 7.336 1.00 4.17 O ATOM 1045 OE2 GLU A 68 6.727 -6.836 5.190 1.00 5.65 O ATOM 0 H GLU A 68 2.071 -6.652 8.229 1.00 0.74 H new ATOM 0 HA GLU A 68 4.649 -5.417 7.543 1.00 0.89 H new ATOM 0 HB2 GLU A 68 4.822 -7.464 8.554 1.00 1.17 H new ATOM 0 HB3 GLU A 68 3.467 -8.149 7.680 1.00 1.17 H new ATOM 0 HG2 GLU A 68 5.591 -9.112 6.906 1.00 2.88 H new ATOM 0 HG3 GLU A 68 4.790 -8.246 5.610 1.00 2.88 H new ATOM 1052 N ALA A 69 4.513 -5.206 5.052 1.00 0.92 N ATOM 1053 CA ALA A 69 4.343 -4.628 3.728 1.00 1.14 C ATOM 1054 C ALA A 69 5.392 -5.188 2.773 1.00 1.30 C ATOM 1055 O ALA A 69 6.308 -4.495 2.333 1.00 2.54 O ATOM 1056 CB ALA A 69 4.483 -3.119 3.839 1.00 1.22 C ATOM 0 H ALA A 69 5.460 -5.089 5.412 1.00 0.92 H new ATOM 0 HA ALA A 69 3.358 -4.879 3.336 1.00 1.14 H new ATOM 0 HB1 ALA A 69 4.358 -2.669 2.854 1.00 1.22 H new ATOM 0 HB2 ALA A 69 3.720 -2.732 4.515 1.00 1.22 H new ATOM 0 HB3 ALA A 69 5.471 -2.873 4.228 1.00 1.22 H new ATOM 1062 N SER A 70 5.244 -6.458 2.426 1.00 0.54 N ATOM 1063 CA SER A 70 6.281 -7.166 1.698 1.00 0.67 C ATOM 1064 C SER A 70 6.126 -6.904 0.196 1.00 0.60 C ATOM 1065 O SER A 70 5.271 -7.487 -0.473 1.00 0.60 O ATOM 1066 CB SER A 70 6.263 -8.638 2.103 1.00 0.85 C ATOM 1067 OG SER A 70 6.819 -8.794 3.395 1.00 1.68 O ATOM 0 H SER A 70 4.417 -7.016 2.637 1.00 0.54 H new ATOM 0 HA SER A 70 7.275 -6.799 1.954 1.00 0.67 H new ATOM 0 HB2 SER A 70 5.240 -9.014 2.091 1.00 0.85 H new ATOM 0 HB3 SER A 70 6.828 -9.229 1.382 1.00 0.85 H new ATOM 0 HG SER A 70 6.501 -8.072 3.977 1.00 1.68 H new ATOM 1073 N LEU A 71 6.945 -5.986 -0.327 1.00 0.69 N ATOM 1074 CA LEU A 71 6.953 -5.546 -1.720 1.00 0.72 C ATOM 1075 C LEU A 71 7.432 -6.636 -2.679 1.00 0.78 C ATOM 1076 O LEU A 71 8.516 -6.565 -3.251 1.00 1.62 O ATOM 1077 CB LEU A 71 7.729 -4.226 -1.861 1.00 1.20 C ATOM 1078 CG LEU A 71 9.163 -4.247 -1.296 1.00 1.34 C ATOM 1079 CD1 LEU A 71 10.133 -3.633 -2.311 1.00 1.71 C ATOM 1080 CD2 LEU A 71 9.252 -3.441 0.009 1.00 2.63 C ATOM 0 H LEU A 71 7.650 -5.510 0.236 1.00 0.69 H new ATOM 0 HA LEU A 71 5.923 -5.349 -2.017 1.00 0.72 H new ATOM 0 HB2 LEU A 71 7.775 -3.961 -2.917 1.00 1.20 H new ATOM 0 HB3 LEU A 71 7.169 -3.438 -1.358 1.00 1.20 H new ATOM 0 HG LEU A 71 9.428 -5.286 -1.097 1.00 1.34 H new ATOM 0 HD11 LEU A 71 11.144 -3.651 -1.905 1.00 1.71 H new ATOM 0 HD12 LEU A 71 10.103 -4.208 -3.237 1.00 1.71 H new ATOM 0 HD13 LEU A 71 9.842 -2.602 -2.515 1.00 1.71 H new ATOM 0 HD21 LEU A 71 10.274 -3.472 0.387 1.00 2.63 H new ATOM 0 HD22 LEU A 71 8.967 -2.406 -0.182 1.00 2.63 H new ATOM 0 HD23 LEU A 71 8.578 -3.872 0.750 1.00 2.63 H new ATOM 1092 N VAL A 72 6.558 -7.618 -2.897 1.00 0.84 N ATOM 1093 CA VAL A 72 6.664 -8.613 -3.954 1.00 0.79 C ATOM 1094 C VAL A 72 6.857 -7.958 -5.335 1.00 1.04 C ATOM 1095 O VAL A 72 7.536 -8.516 -6.196 1.00 2.00 O ATOM 1096 CB VAL A 72 5.432 -9.543 -3.893 1.00 0.82 C ATOM 1097 CG1 VAL A 72 5.472 -10.415 -2.632 1.00 1.12 C ATOM 1098 CG2 VAL A 72 4.085 -8.812 -3.967 1.00 1.03 C ATOM 0 H VAL A 72 5.727 -7.744 -2.319 1.00 0.84 H new ATOM 0 HA VAL A 72 7.556 -9.220 -3.798 1.00 0.79 H new ATOM 0 HB VAL A 72 5.498 -10.163 -4.787 1.00 0.82 H new ATOM 0 HG11 VAL A 72 4.595 -11.062 -2.609 1.00 1.12 H new ATOM 0 HG12 VAL A 72 6.374 -11.027 -2.641 1.00 1.12 H new ATOM 0 HG13 VAL A 72 5.475 -9.777 -1.748 1.00 1.12 H new ATOM 0 HG21 VAL A 72 3.274 -9.538 -3.918 1.00 1.03 H new ATOM 0 HG22 VAL A 72 4.002 -8.117 -3.131 1.00 1.03 H new ATOM 0 HG23 VAL A 72 4.022 -8.260 -4.905 1.00 1.03 H new