USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot -71:sc= 0.889 USER MOD Set 1.2: A 57 SER OG : rot -26:sc= 0.702 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.135 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -140:sc= 0 (180deg=-0.00782) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.5 (180deg=2.35) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.04) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -135:sc= 0.992 (180deg=-1.62!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc=2.92e-06 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -157:sc= 1.42 (180deg=1.03) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.481 X(o=-0.48,f=-0.29) USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0395) USER MOD Single : A 40 GLN : amide:sc= 0.262 X(o=0.26,f=-0.21) USER MOD Single : A 41 GLN : amide:sc= 0.332 K(o=0.33,f=-3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.177 X(o=-0.18,f=-0.077) USER MOD Single : A 59 TYR OH : rot 60:sc= 0.955 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 63:sc= 1.16 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.192 K(o=0.19,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.751 -7.684 -4.962 1.00 9.67 N ATOM 2 CA MET A 1 11.848 -7.925 -3.484 1.00 10.38 C ATOM 3 C MET A 1 10.465 -8.003 -2.809 1.00 9.62 C ATOM 4 O MET A 1 9.456 -7.444 -3.268 1.00 9.62 O ATOM 5 CB MET A 1 12.810 -6.945 -2.822 1.00 13.77 C ATOM 6 CG MET A 1 12.111 -5.609 -2.351 1.00 16.29 C ATOM 7 SD MET A 1 13.272 -4.486 -1.578 1.00 17.17 S ATOM 8 CE MET A 1 11.966 -3.347 -1.187 1.00 16.11 C ATOM 0 H1 MET A 1 12.663 -7.906 -5.410 1.00 9.67 H new ATOM 0 H2 MET A 1 11.010 -8.292 -5.365 1.00 9.67 H new ATOM 0 H3 MET A 1 11.513 -6.687 -5.136 1.00 9.67 H new ATOM 0 HA MET A 1 12.283 -8.914 -3.336 1.00 10.38 H new ATOM 0 HB2 MET A 1 13.275 -7.427 -1.962 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.610 -6.702 -3.522 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.648 -5.120 -3.208 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.312 -5.845 -1.649 1.00 16.29 H new ATOM 0 HE1 MET A 1 12.312 -2.326 -1.350 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.107 -3.545 -1.828 1.00 16.11 H new ATOM 0 HE3 MET A 1 11.677 -3.470 -0.143 1.00 16.11 H new ATOM 20 N GLN A 2 10.344 -8.751 -1.672 1.00 9.27 N ATOM 21 CA GLN A 2 9.005 -9.205 -1.269 1.00 9.07 C ATOM 22 C GLN A 2 8.510 -8.358 -0.097 1.00 8.72 C ATOM 23 O GLN A 2 9.265 -7.978 0.779 1.00 8.22 O ATOM 24 CB GLN A 2 9.171 -10.664 -0.654 1.00 14.46 C ATOM 25 CG GLN A 2 7.844 -11.393 -0.402 1.00 17.01 C ATOM 26 CD GLN A 2 8.038 -12.880 -0.157 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.988 -13.358 0.983 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.375 -13.593 -1.247 1.00 19.49 N ATOM 0 H GLN A 2 11.112 -9.031 -1.062 1.00 9.27 H new ATOM 0 HA GLN A 2 8.332 -9.153 -2.125 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.780 -11.264 -1.330 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.717 -10.590 0.287 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.346 -10.948 0.459 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.186 -11.252 -1.260 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.399 -13.144 -2.163 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.606 -14.582 -1.158 1.00 19.49 H new ATOM 37 N ILE A 3 7.249 -7.906 -0.037 1.00 5.87 N ATOM 38 CA ILE A 3 6.648 -7.125 1.056 1.00 5.07 C ATOM 39 C ILE A 3 5.294 -7.668 1.405 1.00 4.01 C ATOM 40 O ILE A 3 4.725 -8.341 0.547 1.00 4.61 O ATOM 41 CB ILE A 3 6.593 -5.626 0.887 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.773 -5.200 -0.355 1.00 4.72 C ATOM 43 CG2 ILE A 3 8.057 -5.006 0.827 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.312 -3.727 -0.278 1.00 10.83 C ATOM 0 H ILE A 3 6.584 -8.085 -0.790 1.00 5.87 H new ATOM 0 HA ILE A 3 7.350 -7.258 1.879 1.00 5.07 H new ATOM 0 HB ILE A 3 6.079 -5.231 1.763 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.376 -5.343 -1.252 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.901 -5.847 -0.451 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.990 -3.925 0.705 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.587 -5.234 1.752 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.599 -5.433 -0.017 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.741 -3.477 -1.172 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.686 -3.587 0.603 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.184 -3.076 -0.210 1.00 10.83 H new ATOM 56 N PHE A 4 4.673 -7.320 2.513 1.00 4.55 N ATOM 57 CA PHE A 4 3.437 -7.909 2.990 1.00 4.68 C ATOM 58 C PHE A 4 2.380 -6.781 3.227 1.00 5.30 C ATOM 59 O PHE A 4 2.766 -5.822 3.805 1.00 5.58 O ATOM 60 CB PHE A 4 3.521 -8.717 4.283 1.00 4.83 C ATOM 61 CG PHE A 4 4.615 -9.785 4.234 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.477 -10.896 3.386 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.841 -9.498 4.863 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.640 -11.755 3.278 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.929 -10.356 4.727 1.00 10.61 C ATOM 66 CZ PHE A 4 6.842 -11.499 3.918 1.00 8.90 C ATOM 0 H PHE A 4 5.029 -6.591 3.131 1.00 4.55 H new ATOM 0 HA PHE A 4 3.165 -8.612 2.203 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.713 -8.043 5.118 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.560 -9.194 4.473 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.562 -11.098 2.848 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.939 -8.602 5.458 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.565 -12.642 2.666 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.849 -10.140 5.249 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.687 -12.160 3.798 1.00 8.90 H new ATOM 76 N VAL A 5 1.135 -6.845 2.729 1.00 4.44 N ATOM 77 CA VAL A 5 0.104 -5.880 2.974 1.00 3.87 C ATOM 78 C VAL A 5 -0.870 -6.492 4.000 1.00 4.93 C ATOM 79 O VAL A 5 -1.301 -7.613 3.811 1.00 6.84 O ATOM 80 CB VAL A 5 -0.636 -5.350 1.714 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.529 -4.220 2.137 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.266 -4.902 0.569 1.00 9.13 C ATOM 0 H VAL A 5 0.829 -7.607 2.124 1.00 4.44 H new ATOM 0 HA VAL A 5 0.583 -4.981 3.363 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.199 -6.190 1.307 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.060 -3.831 1.268 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.250 -4.581 2.871 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.927 -3.426 2.580 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.347 -4.550 -0.261 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.913 -4.094 0.910 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.878 -5.741 0.238 1.00 9.13 H new ATOM 92 N LYS A 6 -1.166 -5.765 5.090 1.00 6.04 N ATOM 93 CA LYS A 6 -1.999 -6.258 6.175 1.00 6.12 C ATOM 94 C LYS A 6 -3.300 -5.550 6.085 1.00 6.57 C ATOM 95 O LYS A 6 -3.349 -4.313 6.236 1.00 5.76 O ATOM 96 CB LYS A 6 -1.319 -5.865 7.510 1.00 7.45 C ATOM 97 CG LYS A 6 -2.167 -6.082 8.754 1.00 11.12 C ATOM 98 CD LYS A 6 -2.533 -7.570 8.951 1.00 14.54 C ATOM 99 CE LYS A 6 -3.200 -8.091 10.301 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.174 -7.936 11.321 1.00 20.55 N ATOM 0 H LYS A 6 -0.827 -4.814 5.234 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.135 -7.338 6.119 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.397 -6.438 7.613 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.037 -4.813 7.460 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.626 -5.723 9.629 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.080 -5.491 8.679 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.208 -7.840 8.139 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.617 -8.143 8.808 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -4.091 -7.513 10.548 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.510 -9.132 10.210 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.544 -8.260 12.237 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.341 -8.503 11.064 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.903 -6.934 11.392 1.00 20.55 H new ATOM 114 N THR A 7 -4.433 -6.309 5.869 1.00 7.41 N ATOM 115 CA THR A 7 -5.775 -5.794 5.973 1.00 7.48 C ATOM 116 C THR A 7 -6.479 -5.633 7.288 1.00 8.75 C ATOM 117 O THR A 7 -6.097 -6.214 8.296 1.00 8.58 O ATOM 118 CB THR A 7 -6.787 -6.432 4.938 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.403 -7.626 5.416 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.107 -6.869 3.636 1.00 9.17 C ATOM 0 H THR A 7 -4.397 -7.297 5.618 1.00 7.41 H new ATOM 0 HA THR A 7 -5.496 -4.767 5.737 1.00 7.48 H new ATOM 0 HB THR A 7 -7.511 -5.632 4.782 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.017 -7.972 4.735 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.850 -7.299 2.964 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.644 -6.005 3.160 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.343 -7.614 3.857 1.00 9.17 H new ATOM 128 N LEU A 8 -7.612 -4.867 7.280 1.00 9.84 N ATOM 129 CA LEU A 8 -8.424 -4.522 8.362 1.00 14.15 C ATOM 130 C LEU A 8 -9.188 -5.741 8.876 1.00 17.37 C ATOM 131 O LEU A 8 -9.544 -5.835 10.073 1.00 17.01 O ATOM 132 CB LEU A 8 -9.446 -3.464 7.971 1.00 16.63 C ATOM 133 CG LEU A 8 -8.908 -2.046 7.658 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.149 -1.083 7.432 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.965 -1.447 8.714 1.00 18.59 C ATOM 0 H LEU A 8 -7.963 -4.467 6.410 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.766 -4.131 9.138 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.986 -3.822 7.094 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.172 -3.380 8.780 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.291 -2.143 6.765 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.793 -0.077 7.210 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.746 -1.449 6.597 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.761 -1.060 8.334 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.647 -0.454 8.397 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.487 -1.373 9.668 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.091 -2.089 8.827 1.00 18.59 H new ATOM 147 N THR A 9 -9.407 -6.717 8.005 1.00 18.33 N ATOM 148 CA THR A 9 -10.060 -7.999 8.313 1.00 19.24 C ATOM 149 C THR A 9 -9.004 -9.088 8.534 1.00 19.48 C ATOM 150 O THR A 9 -9.385 -10.267 8.702 1.00 23.14 O ATOM 151 CB THR A 9 -11.032 -8.572 7.215 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.480 -8.428 5.948 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.341 -7.803 7.342 1.00 19.70 C ATOM 0 H THR A 9 -9.128 -6.643 7.027 1.00 18.33 H new ATOM 0 HA THR A 9 -10.656 -7.764 9.195 1.00 19.24 H new ATOM 0 HB THR A 9 -11.203 -9.639 7.359 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.097 -8.791 5.279 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.050 -8.166 6.598 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.754 -7.951 8.340 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.156 -6.741 7.179 1.00 19.70 H new ATOM 161 N GLY A 10 -7.716 -8.652 8.675 1.00 19.43 N ATOM 162 CA GLY A 10 -6.744 -9.707 9.078 1.00 18.74 C ATOM 163 C GLY A 10 -6.107 -10.480 8.018 1.00 17.62 C ATOM 164 O GLY A 10 -5.281 -11.355 8.331 1.00 19.74 O ATOM 0 H GLY A 10 -7.361 -7.706 8.537 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.958 -9.233 9.666 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.260 -10.404 9.738 1.00 18.74 H new ATOM 168 N LYS A 11 -6.388 -10.248 6.689 1.00 13.56 N ATOM 169 CA LYS A 11 -5.757 -10.979 5.581 1.00 11.91 C ATOM 170 C LYS A 11 -4.367 -10.433 5.418 1.00 10.18 C ATOM 171 O LYS A 11 -4.065 -9.285 5.733 1.00 9.10 O ATOM 172 CB LYS A 11 -6.555 -10.757 4.295 1.00 13.43 C ATOM 173 CG LYS A 11 -6.027 -11.323 2.938 1.00 16.69 C ATOM 174 CD LYS A 11 -7.089 -11.422 1.871 1.00 17.92 C ATOM 175 CE LYS A 11 -6.709 -12.500 0.847 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.741 -12.726 -0.236 1.00 21.93 N ATOM 0 H LYS A 11 -7.060 -9.546 6.380 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.730 -12.049 5.789 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.549 -11.174 4.455 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.677 -9.681 4.171 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.220 -10.685 2.577 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.601 -12.312 3.108 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.050 -11.663 2.325 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.205 -10.460 1.372 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.764 -12.222 0.379 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.540 -13.440 1.373 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.881 -13.747 -0.374 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.641 -12.288 0.045 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.411 -12.299 -1.125 1.00 21.93 H new ATOM 190 N THR A 12 -3.433 -11.265 4.965 1.00 9.63 N ATOM 191 CA THR A 12 -2.038 -10.864 4.621 1.00 9.85 C ATOM 192 C THR A 12 -1.886 -10.998 3.096 1.00 11.66 C ATOM 193 O THR A 12 -2.294 -11.999 2.583 1.00 12.33 O ATOM 194 CB THR A 12 -0.966 -11.712 5.243 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.134 -11.635 6.644 1.00 10.91 O ATOM 196 CG2 THR A 12 0.439 -11.088 4.972 1.00 9.63 C ATOM 0 H THR A 12 -3.610 -12.259 4.818 1.00 9.63 H new ATOM 0 HA THR A 12 -1.903 -9.852 5.002 1.00 9.85 H new ATOM 0 HB THR A 12 -1.033 -12.723 4.842 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.450 -12.180 7.086 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.208 -11.712 5.428 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.610 -11.029 3.897 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.482 -10.087 5.402 1.00 9.63 H new ATOM 204 N ILE A 13 -1.407 -9.963 2.402 1.00 10.42 N ATOM 205 CA ILE A 13 -1.296 -10.068 0.940 1.00 11.84 C ATOM 206 C ILE A 13 0.190 -9.885 0.696 1.00 10.55 C ATOM 207 O ILE A 13 0.890 -9.259 1.446 1.00 11.92 O ATOM 208 CB ILE A 13 -2.161 -9.014 0.200 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.612 -9.129 0.668 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.927 -9.010 -1.285 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.374 -7.937 0.271 1.00 16.46 C ATOM 0 H ILE A 13 -1.101 -9.077 2.804 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.672 -11.015 0.552 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.845 -8.007 0.474 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.070 -10.021 0.239 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.643 -9.244 1.751 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.558 -8.253 -1.751 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.880 -8.784 -1.488 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.173 -9.990 -1.695 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.405 -8.034 0.611 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.925 -7.052 0.721 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.358 -7.840 -0.815 1.00 16.46 H new ATOM 223 N THR A 14 0.798 -10.575 -0.310 1.00 9.39 N ATOM 224 CA THR A 14 2.269 -10.608 -0.446 1.00 9.63 C ATOM 225 C THR A 14 2.589 -10.184 -1.815 1.00 11.20 C ATOM 226 O THR A 14 2.104 -10.749 -2.788 1.00 11.63 O ATOM 227 CB THR A 14 2.750 -12.045 -0.323 1.00 10.38 C ATOM 228 OG1 THR A 14 2.419 -12.633 0.939 1.00 16.30 O ATOM 229 CG2 THR A 14 4.293 -12.085 -0.387 1.00 11.66 C ATOM 0 H THR A 14 0.296 -11.104 -1.023 1.00 9.39 H new ATOM 0 HA THR A 14 2.730 -9.975 0.312 1.00 9.63 H new ATOM 0 HB THR A 14 2.268 -12.589 -1.135 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.748 -13.556 0.967 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.634 -13.116 -0.299 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.629 -11.672 -1.338 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.706 -11.495 0.431 1.00 11.66 H new ATOM 237 N LEU A 15 3.444 -9.158 -1.920 1.00 8.29 N ATOM 238 CA LEU A 15 3.632 -8.436 -3.194 1.00 9.03 C ATOM 239 C LEU A 15 5.107 -8.462 -3.518 1.00 8.59 C ATOM 240 O LEU A 15 5.947 -8.478 -2.641 1.00 7.79 O ATOM 241 CB LEU A 15 3.304 -6.926 -3.059 1.00 11.08 C ATOM 242 CG LEU A 15 1.806 -6.730 -2.708 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.453 -5.237 -2.631 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.935 -7.326 -3.850 1.00 15.27 C ATOM 0 H LEU A 15 4.013 -8.809 -1.149 1.00 8.29 H new ATOM 0 HA LEU A 15 2.988 -8.908 -3.936 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.927 -6.479 -2.285 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.536 -6.412 -3.991 1.00 11.08 H new ATOM 0 HG LEU A 15 1.621 -7.216 -1.750 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.397 -5.125 -2.384 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.059 -4.759 -1.861 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.652 -4.766 -3.594 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.120 -7.192 -3.611 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.163 -6.815 -4.786 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.151 -8.389 -3.955 1.00 15.27 H new ATOM 256 N GLU A 16 5.369 -8.597 -4.834 1.00 11.04 N ATOM 257 CA GLU A 16 6.671 -8.359 -5.479 1.00 11.50 C ATOM 258 C GLU A 16 6.878 -6.905 -5.870 1.00 10.13 C ATOM 259 O GLU A 16 6.026 -6.378 -6.615 1.00 9.83 O ATOM 260 CB GLU A 16 6.844 -9.354 -6.624 1.00 17.22 C ATOM 261 CG GLU A 16 8.174 -9.351 -7.431 1.00 23.33 C ATOM 262 CD GLU A 16 9.316 -9.799 -6.591 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.164 -10.862 -5.904 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.438 -9.223 -6.694 1.00 28.90 O ATOM 0 H GLU A 16 4.651 -8.886 -5.499 1.00 11.04 H new ATOM 0 HA GLU A 16 7.471 -8.540 -4.761 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.711 -10.355 -6.213 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.030 -9.188 -7.330 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.078 -10.006 -8.297 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.370 -8.348 -7.810 1.00 23.33 H new ATOM 271 N VAL A 17 7.912 -6.254 -5.356 1.00 8.99 N ATOM 272 CA VAL A 17 8.068 -4.838 -5.520 1.00 8.85 C ATOM 273 C VAL A 17 9.555 -4.592 -5.739 1.00 8.04 C ATOM 274 O VAL A 17 10.445 -5.424 -5.451 1.00 8.99 O ATOM 275 CB VAL A 17 7.527 -4.046 -4.319 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.057 -4.366 -4.058 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.342 -4.499 -3.123 1.00 10.54 C ATOM 0 H VAL A 17 8.656 -6.700 -4.819 1.00 8.99 H new ATOM 0 HA VAL A 17 7.485 -4.486 -6.371 1.00 8.85 H new ATOM 0 HB VAL A 17 7.604 -2.975 -4.505 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.705 -3.789 -3.202 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.467 -4.107 -4.937 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.948 -5.430 -3.848 1.00 12.05 H new ATOM 0 HG21 VAL A 17 8.005 -3.970 -2.232 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.212 -5.572 -2.979 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.396 -4.281 -3.297 1.00 10.54 H new ATOM 287 N GLU A 18 9.948 -3.370 -6.145 1.00 7.29 N ATOM 288 CA GLU A 18 11.294 -2.718 -6.113 1.00 7.08 C ATOM 289 C GLU A 18 11.238 -1.447 -5.246 1.00 6.45 C ATOM 290 O GLU A 18 10.159 -0.901 -5.015 1.00 5.28 O ATOM 291 CB GLU A 18 11.762 -2.255 -7.497 1.00 10.28 C ATOM 292 CG GLU A 18 12.045 -3.423 -8.490 1.00 12.65 C ATOM 293 CD GLU A 18 13.044 -4.443 -8.040 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.987 -4.086 -7.314 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.998 -5.647 -8.485 1.00 18.17 O ATOM 0 H GLU A 18 9.261 -2.735 -6.551 1.00 7.29 H new ATOM 0 HA GLU A 18 11.979 -3.469 -5.721 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.003 -1.601 -7.927 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.668 -1.660 -7.383 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.104 -3.933 -8.697 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.391 -2.997 -9.432 1.00 12.65 H new ATOM 302 N PRO A 19 12.369 -0.927 -4.781 1.00 7.24 N ATOM 303 CA PRO A 19 12.454 0.365 -4.012 1.00 7.07 C ATOM 304 C PRO A 19 11.929 1.546 -4.791 1.00 6.65 C ATOM 305 O PRO A 19 11.526 2.534 -4.213 1.00 6.37 O ATOM 306 CB PRO A 19 13.934 0.453 -3.738 1.00 7.61 C ATOM 307 CG PRO A 19 14.405 -0.994 -3.603 1.00 8.16 C ATOM 308 CD PRO A 19 13.583 -1.740 -4.616 1.00 7.49 C ATOM 0 HA PRO A 19 11.839 0.383 -3.112 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.455 0.962 -4.549 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.133 1.018 -2.827 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.472 -1.087 -3.808 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.239 -1.375 -2.595 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.119 -1.848 -5.559 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.343 -2.745 -4.269 1.00 7.49 H new ATOM 316 N SER A 20 12.094 1.544 -6.157 1.00 6.80 N ATOM 317 CA SER A 20 11.630 2.619 -7.021 1.00 6.28 C ATOM 318 C SER A 20 10.228 2.303 -7.541 1.00 8.45 C ATOM 319 O SER A 20 9.772 3.017 -8.439 1.00 7.26 O ATOM 320 CB SER A 20 12.589 2.727 -8.159 1.00 8.57 C ATOM 321 OG SER A 20 12.726 1.556 -8.905 1.00 11.13 O ATOM 0 H SER A 20 12.555 0.786 -6.660 1.00 6.80 H new ATOM 0 HA SER A 20 11.582 3.560 -6.472 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.262 3.529 -8.820 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.566 3.013 -7.770 1.00 8.57 H new ATOM 0 HG SER A 20 13.367 1.704 -9.631 1.00 11.13 H new ATOM 327 N ASP A 21 9.453 1.349 -6.987 1.00 7.50 N ATOM 328 CA ASP A 21 8.013 1.214 -7.247 1.00 7.70 C ATOM 329 C ASP A 21 7.260 2.238 -6.434 1.00 7.08 C ATOM 330 O ASP A 21 7.616 2.568 -5.320 1.00 8.11 O ATOM 331 CB ASP A 21 7.511 -0.222 -7.049 1.00 11.00 C ATOM 332 CG ASP A 21 8.080 -1.041 -8.157 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.448 -0.506 -9.241 1.00 14.36 O ATOM 334 OD2 ASP A 21 8.181 -2.269 -7.970 1.00 18.03 O ATOM 0 H ASP A 21 9.816 0.647 -6.342 1.00 7.50 H new ATOM 0 HA ASP A 21 7.822 1.420 -8.300 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.827 -0.611 -6.081 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.422 -0.255 -7.065 1.00 11.00 H new ATOM 339 N THR A 22 6.190 2.865 -7.079 1.00 5.37 N ATOM 340 CA THR A 22 5.414 3.881 -6.452 1.00 6.01 C ATOM 341 C THR A 22 4.293 3.300 -5.554 1.00 8.01 C ATOM 342 O THR A 22 3.854 2.148 -5.649 1.00 8.11 O ATOM 343 CB THR A 22 4.924 5.007 -7.309 1.00 8.92 C ATOM 344 OG1 THR A 22 3.925 4.579 -8.193 1.00 10.22 O ATOM 345 CG2 THR A 22 6.052 5.755 -8.044 1.00 9.65 C ATOM 0 H THR A 22 5.895 2.642 -8.029 1.00 5.37 H new ATOM 0 HA THR A 22 6.153 4.373 -5.819 1.00 6.01 H new ATOM 0 HB THR A 22 4.483 5.734 -6.627 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.624 5.336 -8.738 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.625 6.557 -8.646 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.744 6.177 -7.315 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.587 5.061 -8.692 1.00 9.65 H new ATOM 353 N ILE A 23 3.781 4.124 -4.591 1.00 8.32 N ATOM 354 CA ILE A 23 2.752 3.740 -3.654 1.00 9.92 C ATOM 355 C ILE A 23 1.441 3.556 -4.416 1.00 10.01 C ATOM 356 O ILE A 23 0.567 2.706 -4.114 1.00 8.71 O ATOM 357 CB ILE A 23 2.696 4.700 -2.459 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.941 4.615 -1.523 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.286 4.552 -1.678 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.045 3.330 -0.696 1.00 12.30 C ATOM 0 H ILE A 23 4.098 5.086 -4.466 1.00 8.32 H new ATOM 0 HA ILE A 23 2.979 2.778 -3.194 1.00 9.92 H new ATOM 0 HB ILE A 23 2.744 5.713 -2.857 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.841 4.711 -2.131 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.924 5.466 -0.843 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.264 5.240 -0.833 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.467 4.786 -2.358 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.176 3.530 -1.316 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.942 3.366 -0.079 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.168 3.237 -0.056 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.099 2.471 -1.364 1.00 12.30 H new ATOM 372 N GLU A 24 1.227 4.355 -5.489 1.00 9.54 N ATOM 373 CA GLU A 24 0.207 4.148 -6.536 1.00 11.81 C ATOM 374 C GLU A 24 0.291 2.778 -7.209 1.00 11.14 C ATOM 375 O GLU A 24 -0.723 2.123 -7.362 1.00 10.62 O ATOM 376 CB GLU A 24 0.372 5.256 -7.572 1.00 19.24 C ATOM 377 CG GLU A 24 -0.765 5.287 -8.601 1.00 27.76 C ATOM 378 CD GLU A 24 -0.649 6.377 -9.689 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.539 6.894 -9.812 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.534 6.651 -10.487 1.00 36.51 O ATOM 0 H GLU A 24 1.784 5.194 -5.652 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.775 4.182 -6.064 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.420 6.218 -7.062 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.321 5.122 -8.091 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.815 4.314 -9.090 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.707 5.426 -8.071 1.00 27.76 H new ATOM 387 N ASN A 25 1.558 2.353 -7.539 1.00 9.43 N ATOM 388 CA ASN A 25 1.692 1.038 -8.145 1.00 10.96 C ATOM 389 C ASN A 25 1.278 -0.113 -7.291 1.00 9.68 C ATOM 390 O ASN A 25 0.617 -1.067 -7.681 1.00 9.33 O ATOM 391 CB ASN A 25 3.154 1.033 -8.705 1.00 16.78 C ATOM 392 CG ASN A 25 3.524 -0.059 -9.758 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.230 -1.022 -9.500 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.912 -0.014 -10.982 1.00 24.70 N ATOM 0 H ASN A 25 2.422 2.876 -7.398 1.00 9.43 H new ATOM 0 HA ASN A 25 0.974 0.873 -8.949 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.345 2.009 -9.152 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.836 0.930 -7.861 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.051 -0.772 -11.650 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.317 0.778 -11.226 1.00 24.70 H new ATOM 401 N VAL A 26 1.642 0.056 -6.000 1.00 6.52 N ATOM 402 CA VAL A 26 1.177 -0.874 -4.919 1.00 5.53 C ATOM 403 C VAL A 26 -0.337 -1.005 -4.811 1.00 4.42 C ATOM 404 O VAL A 26 -0.985 -2.058 -4.678 1.00 3.40 O ATOM 405 CB VAL A 26 1.793 -0.629 -3.563 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.310 -1.639 -2.577 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.312 -0.726 -3.527 1.00 8.12 C ATOM 0 H VAL A 26 2.246 0.811 -5.674 1.00 6.52 H new ATOM 0 HA VAL A 26 1.558 -1.836 -5.262 1.00 5.53 H new ATOM 0 HB VAL A 26 1.493 0.391 -3.322 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.765 -1.446 -1.606 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.226 -1.572 -2.489 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.586 -2.638 -2.915 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.665 -0.535 -2.513 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.620 -1.725 -3.837 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.740 0.012 -4.205 1.00 8.12 H new ATOM 417 N LYS A 27 -1.020 0.139 -4.967 1.00 2.64 N ATOM 418 CA LYS A 27 -2.436 0.050 -4.945 1.00 4.14 C ATOM 419 C LYS A 27 -3.007 -0.528 -6.206 1.00 5.58 C ATOM 420 O LYS A 27 -3.942 -1.288 -6.157 1.00 4.11 O ATOM 421 CB LYS A 27 -3.080 1.452 -4.524 1.00 3.97 C ATOM 422 CG LYS A 27 -2.649 2.014 -3.156 1.00 7.45 C ATOM 423 CD LYS A 27 -3.184 3.452 -2.946 1.00 9.02 C ATOM 424 CE LYS A 27 -2.865 4.181 -1.639 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.431 5.559 -1.751 1.00 15.47 N ATOM 0 H LYS A 27 -0.622 1.068 -5.100 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.715 -0.670 -4.175 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.832 2.187 -5.290 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.165 1.345 -4.524 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.019 1.366 -2.361 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.561 2.014 -3.087 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.808 4.065 -3.765 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.269 3.417 -3.046 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.300 3.655 -0.789 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.788 4.220 -1.473 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.929 6.195 -1.099 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.317 5.903 -2.726 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.442 5.540 -1.507 1.00 15.47 H new ATOM 439 N ALA A 28 -2.471 -0.292 -7.392 1.00 6.61 N ATOM 440 CA ALA A 28 -2.791 -1.069 -8.599 1.00 7.74 C ATOM 441 C ALA A 28 -2.625 -2.556 -8.457 1.00 9.17 C ATOM 442 O ALA A 28 -3.410 -3.288 -8.998 1.00 11.45 O ATOM 443 CB ALA A 28 -2.003 -0.546 -9.759 1.00 7.68 C ATOM 0 H ALA A 28 -1.792 0.451 -7.556 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.858 -0.930 -8.774 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.242 -1.124 -10.652 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.254 0.501 -9.927 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.938 -0.634 -9.545 1.00 7.68 H new ATOM 449 N LYS A 29 -1.741 -3.107 -7.654 1.00 8.96 N ATOM 450 CA LYS A 29 -1.605 -4.508 -7.376 1.00 7.90 C ATOM 451 C LYS A 29 -2.685 -5.024 -6.407 1.00 6.92 C ATOM 452 O LYS A 29 -3.255 -6.167 -6.571 1.00 6.87 O ATOM 453 CB LYS A 29 -0.284 -4.843 -6.658 1.00 10.28 C ATOM 454 CG LYS A 29 0.986 -4.561 -7.441 1.00 14.94 C ATOM 455 CD LYS A 29 2.261 -4.476 -6.646 1.00 19.69 C ATOM 456 CE LYS A 29 3.411 -3.712 -7.306 1.00 22.63 C ATOM 457 NZ LYS A 29 3.812 -4.328 -8.518 1.00 24.98 N ATOM 0 H LYS A 29 -1.056 -2.545 -7.148 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.672 -4.971 -8.361 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.246 -4.279 -5.726 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.296 -5.900 -6.391 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.104 -5.342 -8.192 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.855 -3.621 -7.977 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.039 -4.004 -5.689 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.600 -5.489 -6.430 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.102 -2.685 -7.503 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.258 -3.665 -6.622 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.593 -3.787 -8.941 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.129 -5.300 -8.325 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.009 -4.350 -9.178 1.00 24.98 H new ATOM 471 N ILE A 30 -3.043 -4.230 -5.370 1.00 4.57 N ATOM 472 CA ILE A 30 -4.198 -4.520 -4.550 1.00 5.58 C ATOM 473 C ILE A 30 -5.576 -4.453 -5.300 1.00 7.26 C ATOM 474 O ILE A 30 -6.527 -5.211 -4.960 1.00 9.46 O ATOM 475 CB ILE A 30 -4.113 -3.642 -3.281 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.874 -4.118 -2.441 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.433 -3.760 -2.452 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.710 -5.585 -2.110 1.00 2.00 C ATOM 0 H ILE A 30 -2.535 -3.388 -5.098 1.00 4.57 H new ATOM 0 HA ILE A 30 -4.167 -5.570 -4.260 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.990 -2.593 -3.551 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.978 -3.803 -2.976 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.891 -3.572 -1.498 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.360 -3.137 -1.561 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.275 -3.428 -3.059 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.586 -4.798 -2.157 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.801 -5.727 -1.526 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.569 -5.926 -1.532 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.642 -6.161 -3.033 1.00 2.00 H new ATOM 490 N GLN A 31 -5.730 -3.591 -6.362 1.00 7.06 N ATOM 491 CA GLN A 31 -6.854 -3.623 -7.310 1.00 8.67 C ATOM 492 C GLN A 31 -6.885 -4.898 -8.107 1.00 10.90 C ATOM 493 O GLN A 31 -7.853 -5.636 -8.275 1.00 9.63 O ATOM 494 CB GLN A 31 -6.859 -2.408 -8.255 1.00 9.12 C ATOM 495 CG GLN A 31 -8.141 -2.207 -9.046 1.00 10.76 C ATOM 496 CD GLN A 31 -8.082 -0.962 -9.860 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.099 -0.200 -9.839 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.966 -0.699 -10.577 1.00 14.76 N ATOM 0 H GLN A 31 -5.057 -2.853 -6.568 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.757 -3.578 -6.701 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.670 -1.510 -7.667 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.031 -2.510 -8.956 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.307 -3.064 -9.699 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.989 -2.158 -8.363 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.180 -1.349 -10.554 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.910 0.149 -11.140 1.00 14.76 H new ATOM 507 N ASP A 32 -5.626 -5.310 -8.538 1.00 10.93 N ATOM 508 CA ASP A 32 -5.419 -6.561 -9.177 1.00 14.01 C ATOM 509 C ASP A 32 -5.821 -7.744 -8.382 1.00 14.04 C ATOM 510 O ASP A 32 -6.507 -8.585 -8.862 1.00 13.39 O ATOM 511 CB ASP A 32 -3.969 -6.582 -9.785 1.00 18.01 C ATOM 512 CG ASP A 32 -3.776 -7.619 -10.887 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.325 -7.325 -12.010 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.069 -8.636 -10.685 1.00 25.17 O ATOM 0 H ASP A 32 -4.779 -4.752 -8.427 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.118 -6.656 -10.008 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.739 -5.594 -10.185 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.253 -6.777 -8.986 1.00 18.01 H new ATOM 519 N LYS A 33 -5.294 -7.934 -7.137 1.00 14.22 N ATOM 520 CA LYS A 33 -5.487 -9.131 -6.347 1.00 14.00 C ATOM 521 C LYS A 33 -6.874 -9.265 -5.674 1.00 12.37 C ATOM 522 O LYS A 33 -7.463 -10.333 -5.766 1.00 12.17 O ATOM 523 CB LYS A 33 -4.382 -9.248 -5.278 1.00 18.62 C ATOM 524 CG LYS A 33 -2.982 -9.694 -5.818 1.00 24.00 C ATOM 525 CD LYS A 33 -1.899 -9.890 -4.681 1.00 27.61 C ATOM 526 CE LYS A 33 -0.625 -10.726 -4.969 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.964 -12.085 -5.446 1.00 30.06 N ATOM 0 H LYS A 33 -4.718 -7.233 -6.670 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.430 -9.950 -7.064 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.273 -8.283 -4.783 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.706 -9.961 -4.519 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.094 -10.629 -6.367 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.621 -8.949 -6.528 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.574 -8.898 -4.367 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.401 -10.346 -3.828 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.017 -10.218 -5.717 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.023 -10.797 -4.063 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.095 -12.650 -5.532 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.607 -12.541 -4.768 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.428 -12.021 -6.374 1.00 30.06 H new ATOM 541 N GLU A 34 -7.455 -8.168 -5.175 1.00 10.11 N ATOM 542 CA GLU A 34 -8.615 -8.133 -4.350 1.00 10.07 C ATOM 543 C GLU A 34 -9.816 -7.305 -4.824 1.00 9.32 C ATOM 544 O GLU A 34 -10.817 -7.200 -4.145 1.00 11.61 O ATOM 545 CB GLU A 34 -8.192 -7.681 -2.918 1.00 14.77 C ATOM 546 CG GLU A 34 -7.292 -8.633 -2.020 1.00 18.75 C ATOM 547 CD GLU A 34 -7.984 -9.965 -1.678 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.901 -9.977 -0.805 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.639 -11.007 -2.295 1.00 25.19 O ATOM 0 H GLU A 34 -7.086 -7.236 -5.362 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.999 -9.153 -4.387 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.661 -6.734 -3.020 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.105 -7.476 -2.359 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.357 -8.839 -2.541 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.034 -8.115 -1.096 1.00 18.75 H new ATOM 556 N GLY A 35 -9.716 -6.679 -5.991 1.00 7.22 N ATOM 557 CA GLY A 35 -10.714 -5.890 -6.701 1.00 6.29 C ATOM 558 C GLY A 35 -10.846 -4.467 -6.238 1.00 6.93 C ATOM 559 O GLY A 35 -11.737 -3.812 -6.737 1.00 7.41 O ATOM 0 H GLY A 35 -8.843 -6.716 -6.517 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.467 -5.889 -7.763 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.682 -6.380 -6.600 1.00 6.29 H new ATOM 563 N ILE A 36 -9.999 -3.920 -5.364 1.00 5.86 N ATOM 564 CA ILE A 36 -10.279 -2.730 -4.640 1.00 6.07 C ATOM 565 C ILE A 36 -9.812 -1.531 -5.497 1.00 6.36 C ATOM 566 O ILE A 36 -8.626 -1.380 -5.742 1.00 6.18 O ATOM 567 CB ILE A 36 -9.565 -2.706 -3.313 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.814 -4.018 -2.521 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.095 -1.494 -2.594 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.871 -4.105 -1.321 1.00 9.49 C ATOM 0 H ILE A 36 -9.085 -4.320 -5.152 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.349 -2.679 -4.438 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.483 -2.645 -3.431 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.849 -4.054 -2.181 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.663 -4.878 -3.173 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.618 -1.413 -1.617 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.878 -0.600 -3.179 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.173 -1.590 -2.464 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.059 -5.031 -0.777 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.838 -4.092 -1.668 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.043 -3.255 -0.661 1.00 9.49 H new ATOM 582 N PRO A 37 -10.691 -0.537 -5.869 1.00 8.65 N ATOM 583 CA PRO A 37 -10.252 0.737 -6.436 1.00 9.18 C ATOM 584 C PRO A 37 -9.243 1.498 -5.549 1.00 9.85 C ATOM 585 O PRO A 37 -9.519 1.849 -4.401 1.00 8.51 O ATOM 586 CB PRO A 37 -11.586 1.530 -6.589 1.00 11.42 C ATOM 587 CG PRO A 37 -12.581 0.941 -5.498 1.00 9.27 C ATOM 588 CD PRO A 37 -12.153 -0.537 -5.599 1.00 8.33 C ATOM 0 HA PRO A 37 -9.709 0.596 -7.371 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.425 2.597 -6.433 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.995 1.413 -7.592 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.423 1.363 -4.506 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.630 1.099 -5.749 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.376 -1.069 -4.674 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.695 -1.044 -6.398 1.00 8.33 H new ATOM 596 N PRO A 38 -8.057 1.910 -6.003 1.00 8.71 N ATOM 597 CA PRO A 38 -7.078 2.730 -5.249 1.00 9.08 C ATOM 598 C PRO A 38 -7.586 4.015 -4.654 1.00 9.28 C ATOM 599 O PRO A 38 -7.003 4.470 -3.724 1.00 6.50 O ATOM 600 CB PRO A 38 -5.943 2.913 -6.261 1.00 10.31 C ATOM 601 CG PRO A 38 -6.011 1.729 -7.185 1.00 10.81 C ATOM 602 CD PRO A 38 -7.472 1.579 -7.346 1.00 12.00 C ATOM 0 HA PRO A 38 -6.773 2.230 -4.330 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.060 3.845 -6.813 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.977 2.960 -5.758 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.509 1.917 -8.134 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.551 0.841 -6.752 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.853 2.249 -8.117 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.732 0.565 -7.649 1.00 12.00 H new ATOM 610 N ASP A 39 -8.669 4.522 -5.096 1.00 11.20 N ATOM 611 CA ASP A 39 -9.320 5.661 -4.543 1.00 14.96 C ATOM 612 C ASP A 39 -9.819 5.463 -3.073 1.00 13.99 C ATOM 613 O ASP A 39 -9.763 6.393 -2.302 1.00 13.75 O ATOM 614 CB ASP A 39 -10.490 5.947 -5.520 1.00 24.16 C ATOM 615 CG ASP A 39 -10.753 7.398 -5.742 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.456 8.184 -4.798 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.302 7.700 -6.795 1.00 34.22 O ATOM 0 H ASP A 39 -9.162 4.136 -5.902 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.626 6.497 -4.454 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.272 5.477 -6.479 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.395 5.479 -5.134 1.00 24.16 H new ATOM 622 N GLN A 40 -10.167 4.187 -2.716 1.00 11.60 N ATOM 623 CA GLN A 40 -10.640 3.650 -1.458 1.00 10.76 C ATOM 624 C GLN A 40 -9.560 2.984 -0.728 1.00 8.01 C ATOM 625 O GLN A 40 -9.864 2.415 0.317 1.00 8.96 O ATOM 626 CB GLN A 40 -11.778 2.700 -1.748 1.00 11.14 C ATOM 627 CG GLN A 40 -12.914 3.574 -2.279 1.00 14.85 C ATOM 628 CD GLN A 40 -14.200 2.759 -2.418 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.864 2.463 -3.412 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.513 2.185 -1.250 1.00 18.16 N ATOM 0 H GLN A 40 -10.104 3.443 -3.410 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.993 4.459 -0.819 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.485 1.949 -2.481 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.082 2.165 -0.848 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.080 4.413 -1.604 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.636 3.993 -3.246 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.979 2.412 -0.411 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.285 1.520 -1.199 1.00 18.16 H new ATOM 639 N GLN A 41 -8.323 3.001 -1.191 1.00 6.52 N ATOM 640 CA GLN A 41 -7.167 2.467 -0.480 1.00 3.87 C ATOM 641 C GLN A 41 -6.378 3.536 0.127 1.00 4.79 C ATOM 642 O GLN A 41 -6.046 4.557 -0.410 1.00 6.34 O ATOM 643 CB GLN A 41 -6.256 1.635 -1.420 1.00 4.20 C ATOM 644 CG GLN A 41 -6.968 0.402 -2.013 1.00 3.20 C ATOM 645 CD GLN A 41 -5.907 -0.333 -2.830 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.807 -0.497 -2.299 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.189 -0.751 -4.079 1.00 7.13 N ATOM 0 H GLN A 41 -8.084 3.398 -2.100 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.555 1.817 0.305 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.905 2.271 -2.233 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.375 1.308 -0.867 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.367 -0.236 -1.225 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.809 0.699 -2.640 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.116 -0.591 -4.473 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.476 -1.228 -4.631 1.00 7.13 H new ATOM 656 N ARG A 42 -6.108 3.395 1.463 1.00 5.73 N ATOM 657 CA ARG A 42 -5.163 4.223 2.166 1.00 6.97 C ATOM 658 C ARG A 42 -4.155 3.309 2.892 1.00 7.15 C ATOM 659 O ARG A 42 -4.433 2.219 3.386 1.00 7.33 O ATOM 660 CB ARG A 42 -6.112 5.072 3.037 1.00 13.23 C ATOM 661 CG ARG A 42 -5.383 6.151 3.845 1.00 21.27 C ATOM 662 CD ARG A 42 -6.356 7.255 4.370 1.00 26.14 C ATOM 663 NE ARG A 42 -6.698 8.053 3.140 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.456 9.183 3.206 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.955 9.587 4.340 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.820 9.690 2.023 1.00 36.39 N ATOM 0 H ARG A 42 -6.557 2.694 2.052 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.510 4.876 1.587 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.856 5.546 2.397 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.651 4.417 3.721 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.873 5.687 4.689 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.616 6.612 3.223 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.246 6.820 4.824 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.882 7.876 5.130 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.353 7.739 2.233 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.780 9.055 5.193 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.521 10.435 4.375 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.529 9.231 1.160 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.389 10.536 1.984 1.00 36.39 H new ATOM 680 N LEU A 43 -2.833 3.669 2.785 1.00 4.65 N ATOM 681 CA LEU A 43 -1.813 2.809 3.399 1.00 3.51 C ATOM 682 C LEU A 43 -1.107 3.559 4.477 1.00 5.56 C ATOM 683 O LEU A 43 -0.692 4.686 4.222 1.00 4.19 O ATOM 684 CB LEU A 43 -0.735 2.395 2.376 1.00 3.74 C ATOM 685 CG LEU A 43 -1.184 1.372 1.307 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.109 1.267 0.198 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.347 0.012 1.895 1.00 6.41 C ATOM 0 H LEU A 43 -2.483 4.499 2.307 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.326 1.928 3.784 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.379 3.291 1.868 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.113 1.978 2.918 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.136 1.719 0.905 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.430 0.545 -0.553 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.027 2.242 -0.271 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.834 0.940 0.635 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.663 -0.685 1.119 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.397 -0.319 2.315 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.100 0.044 2.682 1.00 6.41 H new ATOM 699 N ILE A 44 -1.095 2.936 5.687 1.00 4.58 N ATOM 700 CA ILE A 44 -0.329 3.404 6.824 1.00 5.55 C ATOM 701 C ILE A 44 0.948 2.553 7.043 1.00 5.46 C ATOM 702 O ILE A 44 1.023 1.340 6.949 1.00 6.04 O ATOM 703 CB ILE A 44 -1.111 3.411 8.103 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.539 4.058 7.886 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.344 4.124 9.274 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.572 5.553 7.502 1.00 13.90 C ATOM 0 H ILE A 44 -1.629 2.089 5.879 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.061 4.431 6.576 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.242 2.370 8.400 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.053 3.495 7.107 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.114 3.930 8.803 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.955 4.101 10.176 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.598 3.607 9.460 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.142 5.159 8.999 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.606 5.875 7.382 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.097 6.141 8.288 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.036 5.700 6.565 1.00 13.90 H new ATOM 718 N PHE A 45 2.104 3.225 7.272 1.00 6.75 N ATOM 719 CA PHE A 45 3.341 2.588 7.514 1.00 4.70 C ATOM 720 C PHE A 45 4.025 3.625 8.422 1.00 6.34 C ATOM 721 O PHE A 45 3.885 4.839 8.217 1.00 5.45 O ATOM 722 CB PHE A 45 4.071 2.221 6.188 1.00 5.51 C ATOM 723 CG PHE A 45 5.552 1.836 6.447 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.919 0.561 6.768 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.531 2.824 6.413 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.314 0.260 6.980 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.876 2.594 6.594 1.00 6.64 C ATOM 728 CZ PHE A 45 8.304 1.297 6.968 1.00 6.84 C ATOM 0 H PHE A 45 2.161 4.243 7.286 1.00 6.75 H new ATOM 0 HA PHE A 45 3.300 1.609 7.990 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.556 1.390 5.705 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.028 3.066 5.501 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.173 -0.214 6.862 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.214 3.841 6.232 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.617 -0.762 7.150 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.593 3.389 6.453 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.332 1.098 7.233 1.00 6.84 H new ATOM 738 N ALA A 46 4.726 3.186 9.479 1.00 6.53 N ATOM 739 CA ALA A 46 5.513 3.978 10.395 1.00 7.15 C ATOM 740 C ALA A 46 4.879 5.350 10.966 1.00 9.00 C ATOM 741 O ALA A 46 5.571 6.356 10.977 1.00 11.15 O ATOM 742 CB ALA A 46 6.913 4.170 9.912 1.00 8.99 C ATOM 0 H ALA A 46 4.749 2.195 9.720 1.00 6.53 H new ATOM 0 HA ALA A 46 5.513 3.347 11.284 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.467 4.771 10.633 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.396 3.199 9.802 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.899 4.680 8.949 1.00 8.99 H new ATOM 748 N GLY A 47 3.618 5.324 11.467 1.00 9.35 N ATOM 749 CA GLY A 47 2.923 6.430 12.003 1.00 11.68 C ATOM 750 C GLY A 47 2.315 7.416 10.976 1.00 11.14 C ATOM 751 O GLY A 47 1.732 8.404 11.404 1.00 13.93 O ATOM 0 H GLY A 47 3.065 4.467 11.490 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.119 6.056 12.636 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.605 6.984 12.648 1.00 11.68 H new ATOM 755 N LYS A 48 2.635 7.178 9.680 1.00 10.47 N ATOM 756 CA LYS A 48 2.152 7.960 8.617 1.00 8.82 C ATOM 757 C LYS A 48 1.353 7.243 7.577 1.00 7.68 C ATOM 758 O LYS A 48 1.387 6.044 7.362 1.00 6.47 O ATOM 759 CB LYS A 48 3.243 8.763 7.981 1.00 9.74 C ATOM 760 CG LYS A 48 4.367 7.936 7.366 1.00 14.14 C ATOM 761 CD LYS A 48 5.382 8.867 6.564 1.00 16.32 C ATOM 762 CE LYS A 48 5.890 10.081 7.299 1.00 20.04 C ATOM 763 NZ LYS A 48 7.086 10.644 6.604 1.00 23.92 N ATOM 0 H LYS A 48 3.247 6.417 9.386 1.00 10.47 H new ATOM 0 HA LYS A 48 1.436 8.624 9.101 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.807 9.393 7.205 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.669 9.430 8.731 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.901 7.400 8.150 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.948 7.186 6.696 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.239 8.263 6.266 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.892 9.200 5.649 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.105 10.835 7.356 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.149 9.813 8.323 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.426 11.480 7.121 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.839 9.927 6.572 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.827 10.918 5.635 1.00 23.92 H new ATOM 777 N GLN A 49 0.530 8.070 6.931 1.00 8.89 N ATOM 778 CA GLN A 49 -0.119 7.809 5.624 1.00 7.18 C ATOM 779 C GLN A 49 0.883 7.914 4.508 1.00 8.23 C ATOM 780 O GLN A 49 1.742 8.786 4.515 1.00 9.70 O ATOM 781 CB GLN A 49 -1.270 8.811 5.400 1.00 11.67 C ATOM 782 CG GLN A 49 -2.513 8.739 6.362 1.00 15.82 C ATOM 783 CD GLN A 49 -3.797 9.474 6.046 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.658 9.576 6.893 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.042 9.921 4.807 1.00 20.67 N ATOM 0 H GLN A 49 0.280 8.982 7.312 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.524 6.797 5.631 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.854 9.816 5.467 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.630 8.682 4.379 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.769 7.685 6.471 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.179 9.089 7.339 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.326 9.841 4.085 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.945 10.341 4.586 1.00 20.67 H new ATOM 794 N LEU A 50 0.688 7.026 3.521 1.00 6.51 N ATOM 795 CA LEU A 50 1.645 7.062 2.422 1.00 7.41 C ATOM 796 C LEU A 50 0.946 7.740 1.145 1.00 8.27 C ATOM 797 O LEU A 50 -0.128 7.321 0.727 1.00 8.34 O ATOM 798 CB LEU A 50 2.113 5.634 2.043 1.00 7.13 C ATOM 799 CG LEU A 50 2.629 4.786 3.234 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.839 3.307 2.691 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.899 5.459 3.802 1.00 9.11 C ATOM 0 H LEU A 50 -0.058 6.333 3.463 1.00 6.51 H new ATOM 0 HA LEU A 50 2.515 7.639 2.737 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.283 5.107 1.572 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.906 5.711 1.299 1.00 7.13 H new ATOM 0 HG LEU A 50 1.931 4.728 4.069 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.203 2.671 3.498 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.891 2.917 2.322 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.567 3.317 1.880 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.276 4.875 4.642 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.662 5.511 3.025 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.657 6.466 4.141 1.00 9.11 H new ATOM 813 N GLU A 51 1.528 8.765 0.478 1.00 9.43 N ATOM 814 CA GLU A 51 0.963 9.358 -0.746 1.00 11.90 C ATOM 815 C GLU A 51 1.407 8.545 -2.062 1.00 11.49 C ATOM 816 O GLU A 51 2.511 7.989 -2.051 1.00 9.88 O ATOM 817 CB GLU A 51 1.347 10.865 -0.938 1.00 16.56 C ATOM 818 CG GLU A 51 1.359 11.812 0.309 1.00 26.06 C ATOM 819 CD GLU A 51 1.701 13.188 -0.247 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.983 13.694 -1.128 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.738 13.717 0.154 1.00 33.44 O ATOM 0 H GLU A 51 2.401 9.200 0.777 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.117 9.294 -0.616 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.341 10.897 -1.384 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.657 11.290 -1.667 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.391 11.818 0.810 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.096 11.488 1.044 1.00 26.06 H new ATOM 828 N ASP A 52 0.568 8.619 -3.152 1.00 12.71 N ATOM 829 CA ASP A 52 0.620 7.730 -4.296 1.00 16.56 C ATOM 830 C ASP A 52 1.850 7.914 -5.178 1.00 15.83 C ATOM 831 O ASP A 52 2.433 6.918 -5.591 1.00 17.21 O ATOM 832 CB ASP A 52 -0.680 7.988 -5.100 1.00 21.05 C ATOM 833 CG ASP A 52 -1.948 7.637 -4.307 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.256 6.450 -4.005 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.628 8.637 -4.029 1.00 28.37 O ATOM 0 H ASP A 52 -0.166 9.323 -3.229 1.00 12.71 H new ATOM 0 HA ASP A 52 0.697 6.701 -3.944 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.719 9.037 -5.393 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.657 7.401 -6.018 1.00 21.05 H new ATOM 840 N GLY A 53 2.286 9.166 -5.444 1.00 15.00 N ATOM 841 CA GLY A 53 3.350 9.392 -6.398 1.00 11.77 C ATOM 842 C GLY A 53 4.685 9.407 -5.747 1.00 11.10 C ATOM 843 O GLY A 53 5.612 9.955 -6.341 1.00 11.25 O ATOM 0 H GLY A 53 1.913 10.010 -5.010 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.326 8.612 -7.159 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.184 10.341 -6.908 1.00 11.77 H new ATOM 847 N ARG A 54 4.846 8.788 -4.502 1.00 8.53 N ATOM 848 CA ARG A 54 6.119 8.629 -3.897 1.00 9.05 C ATOM 849 C ARG A 54 6.493 7.129 -3.986 1.00 8.96 C ATOM 850 O ARG A 54 5.683 6.254 -4.205 1.00 11.60 O ATOM 851 CB ARG A 54 5.974 8.954 -2.345 1.00 7.97 C ATOM 852 CG ARG A 54 5.221 10.253 -2.116 1.00 9.62 C ATOM 853 CD ARG A 54 5.946 11.511 -2.496 1.00 12.20 C ATOM 854 NE ARG A 54 5.183 12.668 -1.964 1.00 18.23 N ATOM 855 CZ ARG A 54 5.691 13.904 -1.969 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.876 14.281 -2.497 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.906 14.874 -1.465 1.00 23.38 N ATOM 0 H ARG A 54 4.073 8.414 -3.952 1.00 8.53 H new ATOM 0 HA ARG A 54 6.855 9.272 -4.380 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.451 8.137 -1.848 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.963 9.021 -1.892 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.287 10.212 -2.677 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.956 10.315 -1.060 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.957 11.504 -2.089 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.039 11.583 -3.580 1.00 12.20 H new ATOM 0 HE ARG A 54 4.248 12.516 -1.585 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.477 13.590 -2.946 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.170 15.256 -2.446 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.979 14.645 -1.107 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.238 15.838 -1.441 1.00 23.38 H new ATOM 871 N THR A 55 7.838 6.881 -3.766 1.00 9.05 N ATOM 872 CA THR A 55 8.330 5.506 -3.973 1.00 9.03 C ATOM 873 C THR A 55 8.375 4.757 -2.642 1.00 8.15 C ATOM 874 O THR A 55 8.344 5.362 -1.588 1.00 5.91 O ATOM 875 CB THR A 55 9.657 5.353 -4.666 1.00 11.15 C ATOM 876 OG1 THR A 55 10.657 5.785 -3.812 1.00 11.95 O ATOM 877 CG2 THR A 55 9.724 6.082 -6.014 1.00 11.71 C ATOM 0 H THR A 55 8.532 7.568 -3.470 1.00 9.05 H new ATOM 0 HA THR A 55 7.604 5.079 -4.665 1.00 9.03 H new ATOM 0 HB THR A 55 9.794 4.298 -4.902 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.612 6.760 -3.723 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.707 5.931 -6.461 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.958 5.686 -6.680 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.555 7.148 -5.860 1.00 11.71 H new ATOM 885 N LEU A 56 8.605 3.451 -2.626 1.00 6.91 N ATOM 886 CA LEU A 56 8.906 2.718 -1.439 1.00 8.29 C ATOM 887 C LEU A 56 10.164 3.158 -0.694 1.00 8.05 C ATOM 888 O LEU A 56 10.288 3.220 0.557 1.00 10.17 O ATOM 889 CB LEU A 56 8.961 1.211 -1.824 1.00 6.60 C ATOM 890 CG LEU A 56 7.577 0.542 -2.203 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.716 -0.756 -3.041 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.719 0.321 -0.960 1.00 8.64 C ATOM 0 H LEU A 56 8.583 2.873 -3.466 1.00 6.91 H new ATOM 0 HA LEU A 56 8.115 2.921 -0.717 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.641 1.096 -2.668 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.393 0.658 -0.990 1.00 6.60 H new ATOM 0 HG LEU A 56 7.067 1.251 -2.855 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.726 -1.155 -3.261 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.233 -0.533 -3.974 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.287 -1.494 -2.477 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.774 -0.140 -1.247 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.246 -0.334 -0.266 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.524 1.279 -0.478 1.00 8.64 H new ATOM 904 N SER A 57 11.198 3.491 -1.428 1.00 8.92 N ATOM 905 CA SER A 57 12.448 3.994 -0.916 1.00 9.00 C ATOM 906 C SER A 57 12.316 5.368 -0.265 1.00 9.44 C ATOM 907 O SER A 57 13.129 5.682 0.627 1.00 10.91 O ATOM 908 CB SER A 57 13.546 4.005 -2.012 1.00 10.32 C ATOM 909 OG SER A 57 13.301 4.917 -3.069 1.00 13.59 O ATOM 0 H SER A 57 11.190 3.415 -2.445 1.00 8.92 H new ATOM 0 HA SER A 57 12.752 3.303 -0.130 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.503 4.250 -1.550 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.640 3.001 -2.427 1.00 10.32 H new ATOM 0 HG SER A 57 12.337 5.072 -3.150 1.00 13.59 H new ATOM 915 N ASP A 58 11.360 6.244 -0.600 1.00 9.11 N ATOM 916 CA ASP A 58 11.222 7.509 -0.034 1.00 7.91 C ATOM 917 C ASP A 58 10.716 7.458 1.393 1.00 9.12 C ATOM 918 O ASP A 58 11.102 8.263 2.253 1.00 8.61 O ATOM 919 CB ASP A 58 10.250 8.331 -0.899 1.00 8.41 C ATOM 920 CG ASP A 58 10.775 8.643 -2.323 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.952 9.040 -2.384 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.078 8.481 -3.379 1.00 11.70 O ATOM 0 H ASP A 58 10.653 6.042 -1.307 1.00 9.11 H new ATOM 0 HA ASP A 58 12.208 7.973 -0.004 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.308 7.789 -0.982 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.034 9.270 -0.390 1.00 8.41 H new ATOM 927 N TYR A 59 9.907 6.414 1.623 1.00 7.97 N ATOM 928 CA TYR A 59 9.303 6.071 2.874 1.00 8.45 C ATOM 929 C TYR A 59 10.046 5.029 3.700 1.00 10.98 C ATOM 930 O TYR A 59 9.693 4.770 4.868 1.00 12.95 O ATOM 931 CB TYR A 59 7.892 5.559 2.595 1.00 7.94 C ATOM 932 CG TYR A 59 6.992 6.690 2.187 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.889 7.844 2.968 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.192 6.548 0.992 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.903 8.803 2.627 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.157 7.518 0.712 1.00 6.52 C ATOM 937 CZ TYR A 59 5.078 8.639 1.511 1.00 6.76 C ATOM 938 OH TYR A 59 4.029 9.557 1.198 1.00 7.63 O ATOM 0 H TYR A 59 9.655 5.760 0.882 1.00 7.97 H new ATOM 0 HA TYR A 59 9.320 6.981 3.474 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.921 4.807 1.806 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.493 5.072 3.485 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.545 8.001 3.811 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.366 5.725 0.314 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.786 9.682 3.244 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.463 7.368 -0.102 1.00 6.52 H new ATOM 0 HH TYR A 59 4.407 10.451 1.059 1.00 7.63 H new ATOM 948 N ASN A 60 11.196 4.599 3.190 1.00 12.38 N ATOM 949 CA ASN A 60 12.110 3.679 3.853 1.00 13.94 C ATOM 950 C ASN A 60 11.615 2.301 4.188 1.00 14.16 C ATOM 951 O ASN A 60 11.761 1.673 5.260 1.00 14.26 O ATOM 952 CB ASN A 60 12.833 4.333 5.070 1.00 19.23 C ATOM 953 CG ASN A 60 13.500 5.671 4.693 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.220 6.680 5.396 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.477 5.667 3.799 1.00 24.09 N ATOM 0 H ASN A 60 11.527 4.893 2.271 1.00 12.38 H new ATOM 0 HA ASN A 60 12.827 3.485 3.056 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.114 4.499 5.872 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.588 3.647 5.455 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.041 6.505 3.656 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.666 4.826 3.254 1.00 24.09 H new ATOM 962 N ILE A 61 10.894 1.736 3.143 1.00 11.08 N ATOM 963 CA ILE A 61 10.244 0.474 3.160 1.00 11.78 C ATOM 964 C ILE A 61 11.181 -0.485 2.444 1.00 13.74 C ATOM 965 O ILE A 61 11.370 -0.455 1.237 1.00 14.60 O ATOM 966 CB ILE A 61 8.912 0.606 2.512 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.908 1.542 3.229 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.279 -0.804 2.488 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.672 1.909 2.363 1.00 11.42 C ATOM 0 H ILE A 61 10.780 2.217 2.251 1.00 11.08 H new ATOM 0 HA ILE A 61 10.049 0.095 4.163 1.00 11.78 H new ATOM 0 HB ILE A 61 9.092 1.046 1.531 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.568 1.062 4.147 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.422 2.458 3.520 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.296 -0.754 2.019 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.918 -1.480 1.920 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.176 -1.174 3.508 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.013 2.567 2.930 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.001 2.418 1.457 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.134 1.000 2.094 1.00 11.42 H new ATOM 981 N GLN A 62 11.756 -1.336 3.277 1.00 13.97 N ATOM 982 CA GLN A 62 12.691 -2.400 3.049 1.00 15.52 C ATOM 983 C GLN A 62 12.065 -3.788 2.809 1.00 13.94 C ATOM 984 O GLN A 62 10.882 -3.951 3.094 1.00 12.15 O ATOM 985 CB GLN A 62 13.785 -2.468 4.180 1.00 19.53 C ATOM 986 CG GLN A 62 14.501 -1.079 4.400 1.00 26.38 C ATOM 987 CD GLN A 62 14.949 -0.415 3.013 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.467 0.599 2.578 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.951 -0.998 2.351 1.00 32.71 N ATOM 0 H GLN A 62 11.537 -1.277 4.271 1.00 13.97 H new ATOM 0 HA GLN A 62 13.167 -2.136 2.105 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.321 -2.788 5.113 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.529 -3.221 3.919 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.828 -0.402 4.926 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.375 -1.217 5.036 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.367 -1.857 2.710 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.300 -0.584 1.487 1.00 32.71 H new ATOM 998 N LYS A 63 12.809 -4.787 2.377 1.00 11.73 N ATOM 999 CA LYS A 63 12.201 -6.101 2.259 1.00 11.97 C ATOM 1000 C LYS A 63 11.618 -6.723 3.565 1.00 10.41 C ATOM 1001 O LYS A 63 12.147 -6.472 4.647 1.00 9.59 O ATOM 1002 CB LYS A 63 13.160 -7.081 1.584 1.00 13.73 C ATOM 1003 CG LYS A 63 14.288 -7.639 2.517 1.00 16.98 C ATOM 1004 CD LYS A 63 15.194 -8.420 1.584 1.00 20.19 C ATOM 1005 CE LYS A 63 16.484 -8.998 2.220 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.178 -10.050 3.173 1.00 25.97 N ATOM 0 H LYS A 63 13.792 -4.724 2.112 1.00 11.73 H new ATOM 0 HA LYS A 63 11.324 -5.924 1.637 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.585 -7.919 1.191 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.624 -6.585 0.731 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.828 -6.833 3.014 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.878 -8.277 3.299 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.621 -9.244 1.158 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.480 -7.770 0.757 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.133 -9.391 1.437 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.034 -8.201 2.720 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.062 -10.416 3.581 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.579 -9.667 3.932 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.674 -10.821 2.689 1.00 25.97 H new ATOM 1020 N GLU A 64 10.530 -7.492 3.404 1.00 10.04 N ATOM 1021 CA GLU A 64 9.838 -8.027 4.509 1.00 10.94 C ATOM 1022 C GLU A 64 9.166 -6.997 5.394 1.00 9.74 C ATOM 1023 O GLU A 64 9.175 -7.199 6.609 1.00 9.42 O ATOM 1024 CB GLU A 64 10.576 -9.130 5.404 1.00 18.31 C ATOM 1025 CG GLU A 64 11.254 -10.210 4.566 1.00 24.16 C ATOM 1026 CD GLU A 64 11.910 -11.216 5.526 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.264 -12.182 5.934 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.108 -11.056 5.857 1.00 32.61 O ATOM 0 H GLU A 64 10.134 -7.739 2.497 1.00 10.04 H new ATOM 0 HA GLU A 64 9.073 -8.584 3.969 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.321 -8.643 6.033 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.851 -9.595 6.071 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.525 -10.711 3.929 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.002 -9.768 3.908 1.00 24.16 H new ATOM 1035 N SER A 65 8.565 -5.952 4.836 1.00 6.85 N ATOM 1036 CA SER A 65 8.000 -4.874 5.654 1.00 6.90 C ATOM 1037 C SER A 65 6.530 -5.114 5.526 1.00 4.72 C ATOM 1038 O SER A 65 6.019 -5.787 4.658 1.00 3.91 O ATOM 1039 CB SER A 65 8.190 -3.480 4.984 1.00 7.28 C ATOM 1040 OG SER A 65 9.525 -3.061 5.057 1.00 10.56 O ATOM 0 H SER A 65 8.455 -5.824 3.830 1.00 6.85 H new ATOM 0 HA SER A 65 8.442 -4.873 6.650 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.878 -3.529 3.941 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.549 -2.747 5.474 1.00 7.28 H new ATOM 0 HG SER A 65 10.092 -3.686 4.559 1.00 10.56 H new ATOM 1046 N THR A 66 5.787 -4.508 6.451 1.00 4.48 N ATOM 1047 CA THR A 66 4.354 -4.723 6.459 1.00 3.80 C ATOM 1048 C THR A 66 3.735 -3.324 6.293 1.00 4.60 C ATOM 1049 O THR A 66 4.096 -2.401 7.031 1.00 5.33 O ATOM 1050 CB THR A 66 3.813 -5.354 7.655 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.117 -6.715 7.667 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.285 -5.382 7.757 1.00 3.40 C ATOM 0 H THR A 66 6.143 -3.887 7.177 1.00 4.48 H new ATOM 0 HA THR A 66 4.112 -5.426 5.662 1.00 3.80 H new ATOM 0 HB THR A 66 4.250 -4.754 8.453 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.749 -7.125 8.477 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.991 -5.874 8.684 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.901 -4.362 7.750 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.874 -5.931 6.910 1.00 3.40 H new ATOM 1060 N LEU A 67 2.748 -3.227 5.390 1.00 4.17 N ATOM 1061 CA LEU A 67 2.028 -2.033 5.009 1.00 3.85 C ATOM 1062 C LEU A 67 0.547 -2.209 5.396 1.00 3.80 C ATOM 1063 O LEU A 67 -0.075 -3.227 5.110 1.00 5.54 O ATOM 1064 CB LEU A 67 2.102 -1.805 3.486 1.00 7.18 C ATOM 1065 CG LEU A 67 3.478 -1.203 3.013 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.679 -2.137 3.132 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.310 -0.737 1.571 1.00 11.66 C ATOM 0 H LEU A 67 2.419 -4.046 4.879 1.00 4.17 H new ATOM 0 HA LEU A 67 2.475 -1.179 5.519 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.933 -2.753 2.975 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.297 -1.134 3.187 1.00 7.18 H new ATOM 0 HG LEU A 67 3.713 -0.382 3.690 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.575 -1.625 2.780 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.813 -2.427 4.174 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.509 -3.027 2.527 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.249 -0.314 1.214 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.032 -1.585 0.945 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.528 0.021 1.522 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.113 -1.227 6.140 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.397 -1.453 6.727 1.00 4.17 C ATOM 1081 C HIS A 68 -2.393 -0.824 5.782 1.00 5.32 C ATOM 1082 O HIS A 68 -2.492 0.379 5.632 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.490 -0.809 8.156 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.342 -1.309 9.017 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.841 -0.638 9.135 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.157 -2.598 9.468 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.758 -1.538 9.716 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.210 -2.729 9.891 1.00 16.30 N ATOM 0 H HIS A 68 0.268 -0.297 6.313 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.591 -2.517 6.863 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.454 0.278 8.079 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.443 -1.064 8.619 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.026 0.326 8.857 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -0.908 -3.374 9.498 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.774 -1.288 9.983 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.196 -1.686 5.165 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.290 -1.221 4.325 1.00 3.97 C ATOM 1098 C LEU A 69 -5.464 -0.691 5.161 1.00 5.07 C ATOM 1099 O LEU A 69 -5.995 -1.303 6.073 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.672 -2.356 3.359 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.563 -1.921 2.204 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.121 -0.844 1.239 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.893 -3.200 1.451 1.00 9.96 C ATOM 0 H LEU A 69 -3.110 -2.700 5.231 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.975 -0.363 3.730 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.760 -2.795 2.954 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.181 -3.139 3.920 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.395 -1.399 2.676 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.898 -0.684 0.492 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.945 0.083 1.784 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.201 -1.154 0.744 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.535 -2.967 0.601 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.972 -3.660 1.094 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.410 -3.891 2.117 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.864 0.575 4.884 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.061 1.206 5.416 1.00 6.26 C ATOM 1117 C VAL A 70 -8.017 1.274 4.220 1.00 9.22 C ATOM 1118 O VAL A 70 -7.747 1.825 3.116 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.744 2.506 6.033 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.028 3.193 6.520 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.665 2.370 7.153 1.00 8.54 C ATOM 0 H VAL A 70 -5.335 1.189 4.264 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.526 0.653 6.232 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.300 3.150 5.274 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.778 4.152 6.973 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.697 3.355 5.675 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.522 2.561 7.258 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.460 3.351 7.582 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.032 1.702 7.933 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.748 1.962 6.727 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.121 0.639 4.437 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.265 0.704 3.527 1.00 16.06 C ATOM 1133 C LEU A 71 -11.276 1.739 3.968 1.00 18.09 C ATOM 1134 O LEU A 71 -11.663 1.832 5.140 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.988 -0.653 3.297 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.071 -1.897 2.876 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -9.188 -1.554 1.603 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.328 -2.669 3.976 1.00 19.57 C ATOM 0 H LEU A 71 -9.277 0.048 5.254 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.827 0.995 2.572 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.517 -0.916 4.213 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.742 -0.509 2.523 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.799 -2.660 2.601 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -8.576 -2.417 1.341 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -9.839 -1.303 0.766 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -8.541 -0.706 1.827 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.753 -3.479 3.527 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -8.653 -1.994 4.502 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.049 -3.083 4.681 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.665 2.627 3.036 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.523 3.789 3.311 1.00 25.83 C ATOM 1152 C ARG A 72 -13.519 3.899 2.196 1.00 27.74 C ATOM 1153 O ARG A 72 -13.327 3.265 1.164 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.697 5.126 3.487 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.755 5.390 2.296 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.989 6.680 2.195 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.955 7.872 2.059 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.096 8.516 0.889 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.354 8.338 -0.172 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.161 9.372 0.862 1.00 35.02 N ATOM 0 H ARG A 72 -11.387 2.555 2.057 1.00 21.47 H new ATOM 0 HA ARG A 72 -13.035 3.640 4.262 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -12.385 5.964 3.596 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.112 5.072 4.405 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.025 4.581 2.279 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.352 5.299 1.389 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.365 6.809 3.079 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.320 6.646 1.335 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.495 8.176 2.869 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.591 7.661 -0.153 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.538 8.876 -1.019 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.757 9.470 1.684 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.360 9.912 0.020 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.598 4.704 2.387 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.472 5.161 1.292 1.00 30.76 C ATOM 1176 C LEU A 73 -14.977 6.335 0.568 1.00 32.18 C ATOM 1177 O LEU A 73 -14.193 7.049 1.208 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.845 5.566 1.914 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.616 4.413 2.632 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.767 5.021 3.466 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -18.072 3.235 1.754 1.00 29.11 C ATOM 0 H LEU A 73 -14.879 5.049 3.305 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.528 4.337 0.581 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.678 6.371 2.630 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.479 5.969 1.124 1.00 30.53 H new ATOM 0 HG LEU A 73 -16.890 3.928 3.284 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -19.311 4.223 3.971 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -18.356 5.706 4.208 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.446 5.563 2.808 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.594 2.503 2.370 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.743 3.599 0.976 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.202 2.767 1.293 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.275 6.556 -0.715 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.674 7.615 -1.497 1.00 35.33 C ATOM 1195 C ARG A 74 -14.962 9.019 -1.052 1.00 36.22 C ATOM 1196 O ARG A 74 -14.098 9.894 -1.048 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.047 7.484 -3.018 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.717 6.105 -3.605 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.420 5.790 -4.971 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.567 6.387 -6.068 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.213 5.675 -7.154 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.812 4.511 -7.415 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.226 6.158 -7.852 1.00 41.93 N ATOM 0 H ARG A 74 -15.948 5.994 -1.236 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.607 7.463 -1.332 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.112 7.679 -3.142 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -14.515 8.249 -3.583 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -13.638 6.032 -3.742 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -14.999 5.340 -2.882 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.525 4.714 -5.109 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.424 6.214 -4.992 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.252 7.353 -5.983 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.539 4.160 -6.791 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.543 3.972 -8.238 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -12.773 7.025 -7.563 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.905 5.669 -8.688 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.219 9.255 -0.631 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.667 10.439 -0.020 1.00 36.07 C ATOM 1219 C GLY A 75 -16.199 10.553 1.377 1.00 36.16 C ATOM 1220 O GLY A 75 -16.445 11.569 2.050 1.00 36.26 O ATOM 0 H GLY A 75 -16.961 8.562 -0.731 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.314 11.298 -0.592 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.756 10.468 -0.041 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.506 9.557 1.986 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.154 9.566 3.387 1.00 36.19 C ATOM 1226 C GLY A 76 -13.590 9.593 3.561 1.00 36.20 C ATOM 1227 O GLY A 76 -12.972 10.587 3.202 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.056 8.593 4.012 1.00 0.00 O ATOM 0 H GLY A 76 -15.183 8.725 1.492 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.595 10.436 3.874 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.565 8.684 3.877 1.00 36.19 H new TER 1232 GLY A 76