USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 586 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 135:sc= 0.461 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.423 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.22 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.235 X(o=0.45,f=0.0029) USER MOD Set 3.1: A 7 THR OG1 : rot 133:sc= 1.89 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 1.14 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 171:sc= 2.48 (180deg=2.21) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= 0.775 (180deg=-0.403!) 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= 0 USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= 0.544 (180deg=0.0834) USER MOD Single : A 29 LYS NZ :NH3+ 149:sc= 1.17 (180deg=0.57) USER MOD Single : A 31 GLN : amide:sc= -0.124 K(o=-0.12,f=-0.97) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 41 GLN : amide:sc= 1.2 K(o=1.2,f=-4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.919 K(o=0.92,f=-5.2!) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.118 USER MOD Single : A 60 ASN : amide:sc= -0.213 X(o=-0.21,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.754 K(o=-0.75,f=-4.4!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 97:sc= 0.766 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.857 -4.355 -3.577 1.00 0.78 N ATOM 2 CA MET A 1 12.798 -4.933 -2.216 1.00 0.70 C ATOM 3 C MET A 1 11.404 -5.443 -2.081 1.00 0.62 C ATOM 4 O MET A 1 10.466 -5.098 -2.797 1.00 0.68 O ATOM 5 CB MET A 1 13.100 -3.826 -1.192 1.00 0.75 C ATOM 6 CG MET A 1 12.030 -2.754 -0.975 1.00 0.79 C ATOM 7 SD MET A 1 12.718 -1.531 0.182 1.00 1.10 S ATOM 8 CE MET A 1 11.216 -0.514 0.113 1.00 0.84 C ATOM 0 H1 MET A 1 13.753 -3.840 -3.697 1.00 0.78 H new ATOM 0 H2 MET A 1 12.799 -5.118 -4.281 1.00 0.78 H new ATOM 0 H3 MET A 1 12.061 -3.700 -3.711 1.00 0.78 H new ATOM 0 HA MET A 1 13.523 -5.729 -2.047 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.300 -4.301 -0.232 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.019 -3.327 -1.498 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.762 -2.281 -1.920 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.119 -3.196 -0.571 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.338 0.359 0.755 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.044 -0.189 -0.913 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.363 -1.100 0.456 1.00 0.84 H new ATOM 20 N GLN A 2 11.193 -6.330 -1.092 1.00 0.59 N ATOM 21 CA GLN A 2 9.974 -7.040 -0.863 1.00 0.56 C ATOM 22 C GLN A 2 9.204 -6.407 0.244 1.00 0.50 C ATOM 23 O GLN A 2 9.730 -6.012 1.284 1.00 0.60 O ATOM 24 CB GLN A 2 10.257 -8.525 -0.578 1.00 0.71 C ATOM 25 CG GLN A 2 9.098 -9.515 -0.455 1.00 1.15 C ATOM 26 CD GLN A 2 9.664 -10.923 -0.333 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.780 -11.466 0.765 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.869 -11.598 -1.496 1.00 1.72 N ATOM 0 H GLN A 2 11.917 -6.565 -0.413 1.00 0.59 H new ATOM 0 HA GLN A 2 9.364 -6.989 -1.765 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.911 -8.888 -1.371 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.825 -8.574 0.351 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.489 -9.276 0.417 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.448 -9.444 -1.327 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.764 -11.118 -2.390 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.127 -12.585 -1.474 1.00 1.72 H new ATOM 37 N ILE A 3 7.910 -6.094 0.049 1.00 0.44 N ATOM 38 CA ILE A 3 7.070 -5.632 1.109 1.00 0.42 C ATOM 39 C ILE A 3 5.765 -6.337 0.960 1.00 0.40 C ATOM 40 O ILE A 3 5.320 -6.730 -0.117 1.00 0.50 O ATOM 41 CB ILE A 3 6.867 -4.147 1.164 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.373 -3.710 -0.226 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.141 -3.399 1.592 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.867 -2.267 -0.223 1.00 0.72 C ATOM 0 H ILE A 3 7.442 -6.162 -0.855 1.00 0.44 H new ATOM 0 HA ILE A 3 7.566 -5.859 2.053 1.00 0.42 H new ATOM 0 HB ILE A 3 6.128 -3.894 1.925 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.184 -3.809 -0.947 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.573 -4.375 -0.553 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.943 -2.327 1.617 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.444 -3.735 2.584 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.940 -3.604 0.879 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.528 -1.998 -1.223 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.038 -2.174 0.479 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.674 -1.599 0.078 1.00 0.72 H new ATOM 56 N PHE A 4 5.044 -6.443 2.090 1.00 0.37 N ATOM 57 CA PHE A 4 3.804 -7.138 2.243 1.00 0.38 C ATOM 58 C PHE A 4 2.733 -6.103 2.268 1.00 0.39 C ATOM 59 O PHE A 4 2.896 -4.992 2.768 1.00 0.60 O ATOM 60 CB PHE A 4 3.787 -7.996 3.520 1.00 0.45 C ATOM 61 CG PHE A 4 4.962 -8.907 3.419 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.063 -9.936 2.512 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.962 -8.727 4.346 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.168 -10.756 2.548 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.069 -9.542 4.333 1.00 1.40 C ATOM 66 CZ PHE A 4 7.212 -10.563 3.423 1.00 0.85 C ATOM 0 H PHE A 4 5.352 -6.010 2.961 1.00 0.37 H new ATOM 0 HA PHE A 4 3.651 -7.833 1.418 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.853 -7.371 4.411 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.859 -8.563 3.597 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.285 -10.099 1.781 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.877 -7.944 5.085 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.218 -11.587 1.860 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.850 -9.375 5.060 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.097 -11.181 3.397 1.00 0.85 H new ATOM 76 N VAL A 5 1.579 -6.360 1.627 1.00 0.35 N ATOM 77 CA VAL A 5 0.442 -5.501 1.750 1.00 0.35 C ATOM 78 C VAL A 5 -0.658 -6.340 2.302 1.00 0.35 C ATOM 79 O VAL A 5 -1.104 -7.251 1.607 1.00 0.46 O ATOM 80 CB VAL A 5 -0.056 -4.819 0.511 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.255 -3.892 0.778 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.128 -4.018 -0.056 1.00 0.56 C ATOM 0 H VAL A 5 1.433 -7.167 1.020 1.00 0.35 H new ATOM 0 HA VAL A 5 0.764 -4.673 2.382 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.417 -5.567 -0.195 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.571 -3.427 -0.156 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.080 -4.473 1.191 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.965 -3.118 1.489 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.816 -3.500 -0.963 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.460 -3.288 0.682 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.948 -4.697 -0.289 1.00 0.56 H new ATOM 92 N LYS A 6 -1.065 -6.118 3.565 1.00 0.36 N ATOM 93 CA LYS A 6 -2.095 -6.908 4.166 1.00 0.39 C ATOM 94 C LYS A 6 -3.487 -6.379 4.140 1.00 0.46 C ATOM 95 O LYS A 6 -3.731 -5.302 4.681 1.00 0.53 O ATOM 96 CB LYS A 6 -1.552 -7.293 5.553 1.00 0.54 C ATOM 97 CG LYS A 6 -2.392 -8.247 6.406 1.00 1.22 C ATOM 98 CD LYS A 6 -1.808 -8.590 7.778 1.00 1.37 C ATOM 99 CE LYS A 6 -2.177 -9.901 8.474 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.349 -10.117 9.681 1.00 2.09 N ATOM 0 H LYS A 6 -0.681 -5.392 4.170 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.280 -7.786 3.546 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.569 -7.743 5.415 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.405 -6.375 6.122 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.378 -7.805 6.550 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.536 -9.173 5.850 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.723 -8.573 7.679 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.079 -7.779 8.455 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -3.231 -9.885 8.751 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.042 -10.733 7.783 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.621 -11.013 10.133 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.345 -10.156 9.411 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.498 -9.334 10.349 1.00 2.09 H new ATOM 114 N THR A 7 -4.440 -7.207 3.675 1.00 0.58 N ATOM 115 CA THR A 7 -5.815 -6.817 3.738 1.00 0.78 C ATOM 116 C THR A 7 -6.504 -7.129 5.022 1.00 0.94 C ATOM 117 O THR A 7 -5.964 -7.745 5.938 1.00 0.99 O ATOM 118 CB THR A 7 -6.686 -7.538 2.754 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.643 -8.938 2.987 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.252 -7.301 1.297 1.00 0.92 C ATOM 0 H THR A 7 -4.266 -8.125 3.265 1.00 0.58 H new ATOM 0 HA THR A 7 -5.723 -5.746 3.559 1.00 0.78 H new ATOM 0 HB THR A 7 -7.692 -7.143 2.896 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.554 -9.298 2.985 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.916 -7.846 0.626 1.00 0.92 H new ATOM 0 HG22 THR A 7 -6.302 -6.236 1.071 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.230 -7.653 1.160 1.00 0.92 H new ATOM 128 N LEU A 8 -7.776 -6.712 5.158 1.00 1.17 N ATOM 129 CA LEU A 8 -8.639 -7.044 6.250 1.00 1.39 C ATOM 130 C LEU A 8 -9.175 -8.434 6.246 1.00 1.44 C ATOM 131 O LEU A 8 -9.537 -9.015 7.267 1.00 1.60 O ATOM 132 CB LEU A 8 -9.849 -6.106 6.401 1.00 1.66 C ATOM 133 CG LEU A 8 -9.525 -4.674 6.860 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.591 -3.623 6.508 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.403 -4.642 8.393 1.00 2.43 C ATOM 0 H LEU A 8 -8.226 -6.110 4.468 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.955 -6.929 7.091 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.367 -6.053 5.443 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.543 -6.549 7.115 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.604 -4.421 6.336 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.273 -2.646 6.872 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.719 -3.583 5.426 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.538 -3.894 6.976 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.173 -3.627 8.719 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.344 -4.962 8.840 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.605 -5.314 8.709 1.00 2.43 H new ATOM 147 N THR A 9 -9.202 -9.045 5.048 1.00 1.41 N ATOM 148 CA THR A 9 -9.602 -10.392 4.782 1.00 1.51 C ATOM 149 C THR A 9 -8.671 -11.403 5.358 1.00 1.37 C ATOM 150 O THR A 9 -9.008 -12.561 5.595 1.00 1.62 O ATOM 151 CB THR A 9 -9.892 -10.734 3.350 1.00 1.65 C ATOM 152 OG1 THR A 9 -8.947 -10.145 2.469 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.276 -10.223 2.913 1.00 2.08 C ATOM 0 H THR A 9 -8.921 -8.556 4.198 1.00 1.41 H new ATOM 0 HA THR A 9 -10.561 -10.440 5.297 1.00 1.51 H new ATOM 0 HB THR A 9 -9.847 -11.822 3.294 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.165 -10.389 1.545 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.450 -10.490 1.871 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.045 -10.678 3.537 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.315 -9.139 3.021 1.00 2.08 H new ATOM 161 N GLY A 10 -7.414 -10.948 5.516 1.00 1.18 N ATOM 162 CA GLY A 10 -6.276 -11.636 6.039 1.00 1.22 C ATOM 163 C GLY A 10 -5.297 -12.076 5.005 1.00 0.99 C ATOM 164 O GLY A 10 -4.603 -13.078 5.165 1.00 1.31 O ATOM 0 H GLY A 10 -7.174 -9.994 5.247 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.768 -10.985 6.750 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.618 -12.510 6.594 1.00 1.22 H new ATOM 168 N LYS A 11 -5.225 -11.341 3.880 1.00 0.73 N ATOM 169 CA LYS A 11 -4.429 -11.758 2.767 1.00 0.60 C ATOM 170 C LYS A 11 -3.249 -10.875 2.548 1.00 0.51 C ATOM 171 O LYS A 11 -3.189 -9.652 2.663 1.00 0.63 O ATOM 172 CB LYS A 11 -5.333 -11.734 1.522 1.00 0.75 C ATOM 173 CG LYS A 11 -4.822 -12.663 0.420 1.00 0.87 C ATOM 174 CD LYS A 11 -5.644 -12.618 -0.869 1.00 1.04 C ATOM 175 CE LYS A 11 -5.889 -11.217 -1.432 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.500 -11.455 -2.759 1.00 1.40 N ATOM 0 H LYS A 11 -5.718 -10.459 3.741 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.038 -12.756 2.965 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.344 -12.028 1.803 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.393 -10.716 1.138 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.790 -12.400 0.189 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.814 -13.686 0.797 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.136 -13.214 -1.627 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.608 -13.092 -0.684 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -6.552 -10.640 -0.787 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.959 -10.655 -1.518 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -7.073 -10.630 -3.030 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.751 -11.604 -3.465 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.107 -12.299 -2.716 1.00 1.40 H new ATOM 190 N THR A 12 -2.152 -11.565 2.190 1.00 0.49 N ATOM 191 CA THR A 12 -0.920 -10.924 1.847 1.00 0.48 C ATOM 192 C THR A 12 -0.657 -10.700 0.397 1.00 0.52 C ATOM 193 O THR A 12 -0.479 -11.546 -0.478 1.00 0.72 O ATOM 194 CB THR A 12 0.232 -11.760 2.322 1.00 0.64 C ATOM 195 OG1 THR A 12 0.030 -11.990 3.710 1.00 0.77 O ATOM 196 CG2 THR A 12 1.582 -11.026 2.341 1.00 0.78 C ATOM 0 H THR A 12 -2.119 -12.583 2.138 1.00 0.49 H new ATOM 0 HA THR A 12 -1.015 -9.948 2.323 1.00 0.48 H new ATOM 0 HB THR A 12 0.263 -12.623 1.657 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.764 -12.537 4.061 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.359 -11.703 2.697 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.827 -10.689 1.334 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.519 -10.165 3.006 1.00 0.78 H new ATOM 204 N ILE A 13 -0.554 -9.432 -0.038 1.00 0.48 N ATOM 205 CA ILE A 13 -0.050 -9.250 -1.365 1.00 0.55 C ATOM 206 C ILE A 13 1.409 -8.952 -1.334 1.00 0.51 C ATOM 207 O ILE A 13 1.880 -8.118 -0.562 1.00 0.56 O ATOM 208 CB ILE A 13 -0.596 -8.112 -2.175 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.076 -7.854 -1.846 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.300 -8.267 -3.676 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.680 -6.628 -2.528 1.00 1.55 C ATOM 0 H ILE A 13 -0.798 -8.589 0.482 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.348 -10.191 -1.827 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.065 -7.206 -1.884 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.655 -8.733 -2.130 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.179 -7.740 -0.767 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.716 -7.418 -4.218 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.778 -8.305 -3.832 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.752 -9.189 -4.043 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.725 -6.527 -2.236 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.131 -5.736 -2.225 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.615 -6.744 -3.610 1.00 1.55 H new ATOM 223 N THR A 14 2.237 -9.725 -2.059 1.00 0.55 N ATOM 224 CA THR A 14 3.641 -9.492 -1.915 1.00 0.54 C ATOM 225 C THR A 14 4.033 -8.622 -3.058 1.00 0.55 C ATOM 226 O THR A 14 3.866 -8.901 -4.245 1.00 0.72 O ATOM 227 CB THR A 14 4.411 -10.771 -1.776 1.00 0.67 C ATOM 228 OG1 THR A 14 3.967 -11.665 -0.765 1.00 1.08 O ATOM 229 CG2 THR A 14 5.898 -10.488 -1.505 1.00 1.03 C ATOM 0 H THR A 14 1.961 -10.465 -2.705 1.00 0.55 H new ATOM 0 HA THR A 14 3.886 -8.976 -0.987 1.00 0.54 H new ATOM 0 HB THR A 14 4.241 -11.262 -2.734 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.535 -12.464 -0.762 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.436 -11.431 -1.408 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.316 -9.915 -2.333 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.997 -9.917 -0.582 1.00 1.03 H new ATOM 237 N LEU A 15 4.538 -7.404 -2.793 1.00 0.50 N ATOM 238 CA LEU A 15 4.917 -6.459 -3.797 1.00 0.55 C ATOM 239 C LEU A 15 6.400 -6.372 -3.926 1.00 0.52 C ATOM 240 O LEU A 15 7.142 -6.523 -2.957 1.00 0.58 O ATOM 241 CB LEU A 15 4.291 -5.066 -3.611 1.00 0.69 C ATOM 242 CG LEU A 15 2.754 -5.027 -3.556 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.324 -3.563 -3.373 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.112 -5.764 -4.744 1.00 1.55 C ATOM 0 H LEU A 15 4.688 -7.064 -1.843 1.00 0.50 H new ATOM 0 HA LEU A 15 4.508 -6.843 -4.731 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.680 -4.633 -2.689 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.623 -4.426 -4.429 1.00 0.69 H new ATOM 0 HG LEU A 15 2.378 -5.585 -2.698 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.236 -3.506 -3.331 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.744 -3.174 -2.446 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.686 -2.970 -4.213 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.026 -5.710 -4.662 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.429 -5.297 -5.676 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.425 -6.808 -4.736 1.00 1.55 H new ATOM 256 N GLU A 16 6.873 -6.148 -5.164 1.00 0.59 N ATOM 257 CA GLU A 16 8.229 -5.791 -5.443 1.00 0.63 C ATOM 258 C GLU A 16 8.248 -4.331 -5.744 1.00 0.65 C ATOM 259 O GLU A 16 7.416 -3.775 -6.459 1.00 0.81 O ATOM 260 CB GLU A 16 8.826 -6.632 -6.585 1.00 0.76 C ATOM 261 CG GLU A 16 10.263 -6.343 -7.024 1.00 1.41 C ATOM 262 CD GLU A 16 11.290 -6.630 -5.938 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.261 -7.740 -5.344 1.00 1.92 O ATOM 264 OE2 GLU A 16 12.090 -5.696 -5.660 1.00 1.95 O ATOM 0 H GLU A 16 6.292 -6.218 -6.000 1.00 0.59 H new ATOM 0 HA GLU A 16 8.860 -6.002 -4.580 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.773 -7.680 -6.289 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.182 -6.514 -7.456 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.495 -6.944 -7.903 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.342 -5.298 -7.323 1.00 1.41 H new ATOM 271 N VAL A 17 9.085 -3.543 -5.046 1.00 0.61 N ATOM 272 CA VAL A 17 9.192 -2.119 -5.131 1.00 0.63 C ATOM 273 C VAL A 17 10.594 -1.642 -4.965 1.00 0.65 C ATOM 274 O VAL A 17 11.405 -2.289 -4.304 1.00 0.76 O ATOM 275 CB VAL A 17 8.434 -1.326 -4.108 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.937 -1.537 -4.389 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.822 -1.777 -2.689 1.00 0.92 C ATOM 0 H VAL A 17 9.739 -3.934 -4.368 1.00 0.61 H new ATOM 0 HA VAL A 17 8.773 -1.948 -6.123 1.00 0.63 H new ATOM 0 HB VAL A 17 8.673 -0.264 -4.172 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.348 -0.975 -3.664 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.703 -1.189 -5.395 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.697 -2.597 -4.307 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.265 -1.193 -1.957 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.586 -2.834 -2.566 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.891 -1.624 -2.538 1.00 0.92 H new ATOM 287 N GLU A 18 10.924 -0.406 -5.378 1.00 0.68 N ATOM 288 CA GLU A 18 12.051 0.325 -4.886 1.00 0.74 C ATOM 289 C GLU A 18 11.526 1.272 -3.863 1.00 0.71 C ATOM 290 O GLU A 18 10.365 1.674 -3.912 1.00 0.74 O ATOM 291 CB GLU A 18 12.844 0.987 -6.025 1.00 0.88 C ATOM 292 CG GLU A 18 13.616 -0.035 -6.863 1.00 1.16 C ATOM 293 CD GLU A 18 14.816 -0.580 -6.104 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.674 0.170 -5.564 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.924 -1.828 -5.963 1.00 2.35 O ATOM 0 H GLU A 18 10.387 0.103 -6.080 1.00 0.68 H new ATOM 0 HA GLU A 18 12.786 -0.329 -4.417 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.159 1.539 -6.669 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.542 1.712 -5.606 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.954 -0.856 -7.139 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.950 0.430 -7.790 1.00 1.16 H new ATOM 302 N PRO A 19 12.344 1.682 -2.939 1.00 0.74 N ATOM 303 CA PRO A 19 12.033 2.683 -1.962 1.00 0.74 C ATOM 304 C PRO A 19 11.991 4.046 -2.562 1.00 0.70 C ATOM 305 O PRO A 19 11.499 4.921 -1.852 1.00 0.74 O ATOM 306 CB PRO A 19 13.165 2.577 -0.942 1.00 0.86 C ATOM 307 CG PRO A 19 14.248 1.607 -1.440 1.00 0.95 C ATOM 308 CD PRO A 19 13.538 0.916 -2.615 1.00 0.82 C ATOM 0 HA PRO A 19 11.049 2.527 -1.521 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.601 3.561 -0.770 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.770 2.232 0.014 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.150 2.130 -1.758 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.547 0.897 -0.669 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.200 0.860 -3.479 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.273 -0.107 -2.350 1.00 0.82 H new ATOM 316 N SER A 20 12.422 4.221 -3.825 1.00 0.70 N ATOM 317 CA SER A 20 12.381 5.364 -4.682 1.00 0.74 C ATOM 318 C SER A 20 11.133 5.492 -5.485 1.00 0.71 C ATOM 319 O SER A 20 10.897 6.424 -6.251 1.00 0.80 O ATOM 320 CB SER A 20 13.598 5.135 -5.594 1.00 0.89 C ATOM 321 OG SER A 20 14.746 5.129 -4.757 1.00 1.45 O ATOM 0 H SER A 20 12.864 3.440 -4.310 1.00 0.70 H new ATOM 0 HA SER A 20 12.400 6.291 -4.110 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.506 4.191 -6.130 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.672 5.922 -6.345 1.00 0.89 H new ATOM 0 HG SER A 20 15.547 4.983 -5.302 1.00 1.45 H new ATOM 327 N ASP A 21 10.180 4.557 -5.325 1.00 0.70 N ATOM 328 CA ASP A 21 8.928 4.507 -6.016 1.00 0.73 C ATOM 329 C ASP A 21 7.911 5.187 -5.166 1.00 0.64 C ATOM 330 O ASP A 21 7.887 5.079 -3.941 1.00 0.66 O ATOM 331 CB ASP A 21 8.437 3.055 -6.132 1.00 0.87 C ATOM 332 CG ASP A 21 9.023 2.256 -7.288 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.068 2.803 -8.423 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.319 1.035 -7.204 1.00 1.69 O ATOM 0 H ASP A 21 10.292 3.784 -4.669 1.00 0.70 H new ATOM 0 HA ASP A 21 9.056 4.962 -6.998 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.667 2.536 -5.201 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.352 3.064 -6.232 1.00 0.87 H new ATOM 339 N THR A 22 6.977 5.904 -5.817 1.00 0.63 N ATOM 340 CA THR A 22 5.870 6.591 -5.229 1.00 0.58 C ATOM 341 C THR A 22 4.763 5.634 -4.946 1.00 0.53 C ATOM 342 O THR A 22 4.592 4.511 -5.416 1.00 0.58 O ATOM 343 CB THR A 22 5.517 7.819 -6.015 1.00 0.63 C ATOM 344 OG1 THR A 22 5.255 7.544 -7.384 1.00 0.70 O ATOM 345 CG2 THR A 22 6.748 8.741 -5.998 1.00 0.75 C ATOM 0 H THR A 22 6.999 6.010 -6.831 1.00 0.63 H new ATOM 0 HA THR A 22 6.137 6.990 -4.251 1.00 0.58 H new ATOM 0 HB THR A 22 4.624 8.252 -5.565 1.00 0.63 H new ATOM 0 HG1 THR A 22 5.029 8.377 -7.848 1.00 0.70 H new ATOM 0 HG21 THR A 22 6.531 9.649 -6.561 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.992 9.003 -4.968 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.595 8.226 -6.452 1.00 0.75 H new ATOM 353 N ILE A 23 3.853 6.144 -4.096 1.00 0.51 N ATOM 354 CA ILE A 23 2.631 5.524 -3.690 1.00 0.48 C ATOM 355 C ILE A 23 1.734 5.233 -4.844 1.00 0.48 C ATOM 356 O ILE A 23 1.028 4.226 -4.874 1.00 0.51 O ATOM 357 CB ILE A 23 1.923 6.307 -2.625 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.590 6.261 -1.240 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.460 5.881 -2.412 1.00 0.61 C ATOM 360 CD1 ILE A 23 2.592 4.918 -0.510 1.00 0.73 C ATOM 0 H ILE A 23 3.983 7.058 -3.662 1.00 0.51 H new ATOM 0 HA ILE A 23 2.907 4.565 -3.251 1.00 0.48 H new ATOM 0 HB ILE A 23 1.978 7.319 -3.026 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.624 6.586 -1.352 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.094 6.992 -0.602 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.014 6.492 -1.627 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.097 6.018 -3.339 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.426 4.832 -2.119 1.00 0.61 H new ATOM 0 HD11 ILE A 23 3.093 5.027 0.452 1.00 0.73 H new ATOM 0 HD12 ILE A 23 1.565 4.590 -0.349 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.120 4.178 -1.111 1.00 0.73 H new ATOM 372 N GLU A 24 1.730 6.078 -5.890 1.00 0.50 N ATOM 373 CA GLU A 24 1.002 5.910 -7.109 1.00 0.53 C ATOM 374 C GLU A 24 1.396 4.659 -7.816 1.00 0.50 C ATOM 375 O GLU A 24 0.589 3.927 -8.386 1.00 0.55 O ATOM 376 CB GLU A 24 1.210 7.078 -8.089 1.00 0.64 C ATOM 377 CG GLU A 24 0.872 8.448 -7.500 1.00 0.95 C ATOM 378 CD GLU A 24 0.753 9.314 -8.746 1.00 1.05 C ATOM 379 OE1 GLU A 24 -0.329 9.278 -9.390 1.00 1.62 O ATOM 380 OE2 GLU A 24 1.714 10.061 -9.073 1.00 1.56 O ATOM 0 H GLU A 24 2.275 6.940 -5.882 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.046 5.867 -6.811 1.00 0.53 H new ATOM 0 HB2 GLU A 24 2.249 7.082 -8.419 1.00 0.64 H new ATOM 0 HB3 GLU A 24 0.595 6.912 -8.973 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.056 8.428 -6.928 1.00 0.95 H new ATOM 0 HG3 GLU A 24 1.652 8.806 -6.828 1.00 0.95 H new ATOM 387 N ASN A 25 2.655 4.201 -7.694 1.00 0.51 N ATOM 388 CA ASN A 25 3.215 2.993 -8.215 1.00 0.52 C ATOM 389 C ASN A 25 2.771 1.800 -7.442 1.00 0.47 C ATOM 390 O ASN A 25 2.499 0.713 -7.951 1.00 0.53 O ATOM 391 CB ASN A 25 4.745 3.110 -8.314 1.00 0.64 C ATOM 392 CG ASN A 25 5.081 3.983 -9.515 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.959 3.506 -10.641 1.00 2.13 O ATOM 394 ND2 ASN A 25 5.378 5.298 -9.337 1.00 1.57 N ATOM 0 H ASN A 25 3.351 4.736 -7.175 1.00 0.51 H new ATOM 0 HA ASN A 25 2.838 2.845 -9.227 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.152 3.546 -7.402 1.00 0.64 H new ATOM 0 HB3 ASN A 25 5.195 2.123 -8.424 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.503 5.907 -10.146 1.00 1.57 H new ATOM 0 HD22 ASN A 25 5.475 5.676 -8.395 1.00 1.57 H new ATOM 401 N VAL A 26 2.674 1.915 -6.105 1.00 0.45 N ATOM 402 CA VAL A 26 2.132 0.964 -5.187 1.00 0.44 C ATOM 403 C VAL A 26 0.723 0.640 -5.552 1.00 0.40 C ATOM 404 O VAL A 26 0.376 -0.510 -5.809 1.00 0.44 O ATOM 405 CB VAL A 26 2.422 1.340 -3.764 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.876 0.350 -2.721 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.950 1.420 -3.611 1.00 0.62 C ATOM 0 H VAL A 26 3.006 2.752 -5.626 1.00 0.45 H new ATOM 0 HA VAL A 26 2.643 0.005 -5.271 1.00 0.44 H new ATOM 0 HB VAL A 26 1.920 2.288 -3.571 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.131 0.699 -1.720 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.792 0.281 -2.817 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.318 -0.633 -2.886 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.199 1.692 -2.585 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.390 0.451 -3.847 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.345 2.174 -4.292 1.00 0.62 H new ATOM 417 N LYS A 27 -0.171 1.645 -5.557 1.00 0.40 N ATOM 418 CA LYS A 27 -1.546 1.531 -5.932 1.00 0.41 C ATOM 419 C LYS A 27 -1.927 0.943 -7.248 1.00 0.38 C ATOM 420 O LYS A 27 -2.806 0.093 -7.384 1.00 0.42 O ATOM 421 CB LYS A 27 -2.344 2.828 -5.721 1.00 0.51 C ATOM 422 CG LYS A 27 -2.367 3.465 -4.331 1.00 0.76 C ATOM 423 CD LYS A 27 -3.368 4.622 -4.288 1.00 0.82 C ATOM 424 CE LYS A 27 -3.308 5.331 -2.934 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.526 6.150 -2.736 1.00 1.11 N ATOM 0 H LYS A 27 0.082 2.594 -5.282 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.821 0.752 -5.221 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.955 3.571 -6.417 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.376 2.630 -6.010 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.635 2.716 -3.586 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.372 3.828 -4.074 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.148 5.331 -5.086 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.376 4.246 -4.464 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.220 4.597 -2.133 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.422 5.964 -2.885 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.281 7.015 -2.213 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.926 6.406 -3.661 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.227 5.605 -2.194 1.00 1.11 H new ATOM 439 N ALA A 28 -1.185 1.301 -8.310 1.00 0.39 N ATOM 440 CA ALA A 28 -1.261 0.694 -9.604 1.00 0.39 C ATOM 441 C ALA A 28 -0.914 -0.753 -9.557 1.00 0.36 C ATOM 442 O ALA A 28 -1.603 -1.581 -10.151 1.00 0.42 O ATOM 443 CB ALA A 28 -0.293 1.519 -10.468 1.00 0.51 C ATOM 0 H ALA A 28 -0.497 2.052 -8.265 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.270 0.706 -10.016 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.285 1.124 -11.484 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.618 2.559 -10.486 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.711 1.459 -10.048 1.00 0.51 H new ATOM 449 N LYS A 29 0.110 -1.149 -8.780 1.00 0.39 N ATOM 450 CA LYS A 29 0.361 -2.536 -8.538 1.00 0.43 C ATOM 451 C LYS A 29 -0.653 -3.346 -7.805 1.00 0.44 C ATOM 452 O LYS A 29 -0.774 -4.536 -8.092 1.00 0.54 O ATOM 453 CB LYS A 29 1.696 -2.775 -7.811 1.00 0.54 C ATOM 454 CG LYS A 29 2.805 -2.645 -8.856 1.00 0.65 C ATOM 455 CD LYS A 29 4.263 -2.583 -8.398 1.00 1.08 C ATOM 456 CE LYS A 29 5.356 -2.673 -9.466 1.00 1.24 C ATOM 457 NZ LYS A 29 6.741 -2.700 -8.945 1.00 1.44 N ATOM 0 H LYS A 29 0.761 -0.512 -8.321 1.00 0.39 H new ATOM 0 HA LYS A 29 0.346 -2.888 -9.570 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.834 -2.049 -7.010 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.713 -3.763 -7.352 1.00 0.54 H new ATOM 0 HG2 LYS A 29 2.712 -3.490 -9.539 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.605 -1.743 -9.435 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.403 -1.648 -7.855 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.424 -3.393 -7.686 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.190 -3.572 -10.059 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.254 -1.823 -10.141 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 7.342 -3.258 -9.585 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 7.108 -1.729 -8.884 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 6.748 -3.132 -7.999 1.00 1.44 H new ATOM 471 N ILE A 30 -1.373 -2.704 -6.868 1.00 0.41 N ATOM 472 CA ILE A 30 -2.509 -3.270 -6.212 1.00 0.44 C ATOM 473 C ILE A 30 -3.614 -3.405 -7.203 1.00 0.45 C ATOM 474 O ILE A 30 -4.298 -4.426 -7.159 1.00 0.56 O ATOM 475 CB ILE A 30 -2.797 -2.523 -4.943 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.682 -2.891 -3.950 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.219 -2.838 -4.451 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.679 -1.884 -2.801 1.00 1.32 C ATOM 0 H ILE A 30 -1.156 -1.757 -6.557 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.334 -4.287 -5.860 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.788 -1.442 -5.081 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.839 -3.899 -3.566 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.715 -2.889 -4.453 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.415 -2.290 -3.530 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.941 -2.540 -5.211 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.310 -3.908 -4.263 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.890 -2.141 -2.094 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.502 -0.883 -3.195 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.643 -1.909 -2.293 1.00 1.32 H new ATOM 490 N GLN A 31 -3.789 -2.424 -8.107 1.00 0.41 N ATOM 491 CA GLN A 31 -4.765 -2.494 -9.149 1.00 0.48 C ATOM 492 C GLN A 31 -4.603 -3.615 -10.118 1.00 0.52 C ATOM 493 O GLN A 31 -5.524 -4.278 -10.594 1.00 0.66 O ATOM 494 CB GLN A 31 -4.865 -1.200 -9.976 1.00 0.52 C ATOM 495 CG GLN A 31 -6.145 -0.964 -10.781 1.00 0.70 C ATOM 496 CD GLN A 31 -6.219 0.314 -11.605 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.232 1.011 -11.604 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.131 0.573 -12.379 1.00 1.43 N ATOM 0 H GLN A 31 -3.240 -1.564 -8.114 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.675 -2.667 -8.575 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.737 -0.358 -9.296 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.025 -1.180 -10.670 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.282 -1.810 -11.455 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.986 -0.969 -10.088 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.318 -0.041 -12.338 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.128 1.382 -13.001 1.00 1.43 H new ATOM 507 N ASP A 32 -3.356 -3.852 -10.562 1.00 0.50 N ATOM 508 CA ASP A 32 -3.004 -4.959 -11.396 1.00 0.60 C ATOM 509 C ASP A 32 -3.274 -6.289 -10.781 1.00 0.65 C ATOM 510 O ASP A 32 -3.781 -7.253 -11.354 1.00 0.81 O ATOM 511 CB ASP A 32 -1.521 -4.896 -11.800 1.00 0.67 C ATOM 512 CG ASP A 32 -1.203 -5.917 -12.883 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.890 -5.927 -13.938 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.309 -6.782 -12.676 1.00 1.55 O ATOM 0 H ASP A 32 -2.564 -3.251 -10.332 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.645 -4.866 -12.272 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.281 -3.895 -12.158 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.895 -5.081 -10.927 1.00 0.67 H new ATOM 519 N LYS A 33 -2.884 -6.475 -9.508 1.00 0.62 N ATOM 520 CA LYS A 33 -3.061 -7.686 -8.768 1.00 0.73 C ATOM 521 C LYS A 33 -4.484 -7.992 -8.450 1.00 0.69 C ATOM 522 O LYS A 33 -4.985 -9.077 -8.744 1.00 0.83 O ATOM 523 CB LYS A 33 -2.196 -7.769 -7.498 1.00 0.85 C ATOM 524 CG LYS A 33 -1.506 -9.096 -7.179 1.00 1.31 C ATOM 525 CD LYS A 33 -2.383 -10.344 -7.048 1.00 1.71 C ATOM 526 CE LYS A 33 -1.582 -11.633 -6.852 1.00 2.26 C ATOM 527 NZ LYS A 33 -2.453 -12.805 -6.615 1.00 2.62 N ATOM 0 H LYS A 33 -2.422 -5.744 -8.967 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.708 -8.457 -9.452 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -1.425 -7.002 -7.569 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.827 -7.509 -6.648 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.768 -9.286 -7.959 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.958 -8.972 -6.245 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -3.061 -10.215 -6.205 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -3.000 -10.441 -7.941 1.00 1.71 H new ATOM 0 HE2 LYS A 33 -0.966 -11.813 -7.733 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -0.903 -11.511 -6.008 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 -1.866 -13.654 -6.488 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 -3.023 -12.647 -5.759 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 -3.084 -12.939 -7.431 1.00 2.62 H new ATOM 541 N GLU A 34 -5.205 -7.057 -7.807 1.00 0.63 N ATOM 542 CA GLU A 34 -6.466 -7.246 -7.160 1.00 0.67 C ATOM 543 C GLU A 34 -7.669 -6.720 -7.865 1.00 0.69 C ATOM 544 O GLU A 34 -8.803 -7.183 -7.763 1.00 0.95 O ATOM 545 CB GLU A 34 -6.459 -6.644 -5.745 1.00 0.73 C ATOM 546 CG GLU A 34 -5.580 -7.411 -4.756 1.00 0.83 C ATOM 547 CD GLU A 34 -6.023 -8.838 -4.462 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.073 -8.914 -3.771 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.420 -9.869 -4.861 1.00 1.48 O ATOM 0 H GLU A 34 -4.879 -6.093 -7.735 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.564 -8.332 -7.153 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.113 -5.612 -5.800 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.480 -6.618 -5.366 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.562 -7.437 -5.145 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.549 -6.857 -3.818 1.00 0.83 H new ATOM 556 N GLY A 35 -7.441 -5.577 -8.538 1.00 0.63 N ATOM 557 CA GLY A 35 -8.435 -4.872 -9.287 1.00 0.68 C ATOM 558 C GLY A 35 -9.108 -3.798 -8.505 1.00 0.76 C ATOM 559 O GLY A 35 -10.313 -3.639 -8.689 1.00 1.12 O ATOM 0 H GLY A 35 -6.526 -5.126 -8.561 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.971 -4.433 -10.170 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.185 -5.580 -9.639 1.00 0.68 H new ATOM 563 N ILE A 36 -8.383 -3.084 -7.626 1.00 0.70 N ATOM 564 CA ILE A 36 -8.896 -2.071 -6.755 1.00 0.76 C ATOM 565 C ILE A 36 -8.459 -0.802 -7.399 1.00 0.71 C ATOM 566 O ILE A 36 -7.243 -0.726 -7.571 1.00 0.73 O ATOM 567 CB ILE A 36 -8.487 -2.186 -5.316 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.733 -3.647 -4.903 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.457 -1.319 -4.495 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.248 -4.020 -3.503 1.00 1.16 C ATOM 0 H ILE A 36 -7.378 -3.222 -7.517 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.979 -2.151 -6.659 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.451 -1.884 -5.163 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.802 -3.850 -4.965 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.242 -4.299 -5.625 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.192 -1.376 -3.439 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.392 -0.284 -4.830 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.475 -1.682 -4.633 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.468 -5.070 -3.309 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.172 -3.856 -3.435 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.757 -3.400 -2.765 1.00 1.16 H new ATOM 582 N PRO A 37 -9.264 0.122 -7.834 1.00 0.75 N ATOM 583 CA PRO A 37 -8.875 1.386 -8.387 1.00 0.79 C ATOM 584 C PRO A 37 -8.139 2.312 -7.482 1.00 0.75 C ATOM 585 O PRO A 37 -8.271 2.098 -6.278 1.00 0.75 O ATOM 586 CB PRO A 37 -10.232 2.063 -8.566 1.00 0.95 C ATOM 587 CG PRO A 37 -11.232 0.983 -9.007 1.00 1.02 C ATOM 588 CD PRO A 37 -10.672 -0.128 -8.107 1.00 0.85 C ATOM 0 HA PRO A 37 -8.224 1.207 -9.243 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.555 2.527 -7.634 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.170 2.855 -9.312 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.269 1.237 -8.789 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.178 0.749 -10.070 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.232 -0.168 -7.172 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.792 -1.097 -8.592 1.00 0.85 H new ATOM 596 N PRO A 38 -7.424 3.324 -7.874 1.00 0.81 N ATOM 597 CA PRO A 38 -6.595 4.009 -6.926 1.00 0.85 C ATOM 598 C PRO A 38 -7.257 4.923 -5.953 1.00 0.89 C ATOM 599 O PRO A 38 -6.740 5.093 -4.850 1.00 0.99 O ATOM 600 CB PRO A 38 -5.683 4.857 -7.810 1.00 1.01 C ATOM 601 CG PRO A 38 -6.614 5.191 -8.986 1.00 1.25 C ATOM 602 CD PRO A 38 -7.272 3.824 -9.233 1.00 0.98 C ATOM 0 HA PRO A 38 -6.132 3.257 -6.287 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.333 5.753 -7.297 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.798 4.308 -8.131 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -7.343 5.960 -8.730 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -6.066 5.549 -9.858 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -8.230 3.917 -9.745 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.646 3.172 -9.842 1.00 0.98 H new ATOM 610 N ASP A 39 -8.440 5.461 -6.297 1.00 0.96 N ATOM 611 CA ASP A 39 -9.157 6.360 -5.446 1.00 1.11 C ATOM 612 C ASP A 39 -9.537 5.751 -4.140 1.00 1.00 C ATOM 613 O ASP A 39 -9.140 6.110 -3.033 1.00 1.14 O ATOM 614 CB ASP A 39 -10.460 6.826 -6.117 1.00 1.39 C ATOM 615 CG ASP A 39 -10.242 7.494 -7.467 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.712 8.637 -7.462 1.00 2.25 O ATOM 617 OD2 ASP A 39 -10.582 6.845 -8.492 1.00 2.23 O ATOM 0 H ASP A 39 -8.908 5.269 -7.183 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.475 7.192 -5.270 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.119 5.968 -6.247 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.972 7.523 -5.454 1.00 1.39 H new ATOM 622 N GLN A 40 -10.131 4.546 -4.206 1.00 0.87 N ATOM 623 CA GLN A 40 -10.579 3.608 -3.224 1.00 0.84 C ATOM 624 C GLN A 40 -9.469 3.085 -2.379 1.00 0.67 C ATOM 625 O GLN A 40 -9.719 2.666 -1.249 1.00 0.80 O ATOM 626 CB GLN A 40 -11.367 2.489 -3.924 1.00 0.95 C ATOM 627 CG GLN A 40 -12.647 3.005 -4.586 1.00 1.32 C ATOM 628 CD GLN A 40 -13.435 2.021 -5.439 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.330 0.806 -5.282 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.055 2.546 -6.529 1.00 2.02 N ATOM 0 H GLN A 40 -10.330 4.167 -5.132 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.241 4.121 -2.527 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.735 2.020 -4.678 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.622 1.718 -3.197 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.307 3.376 -3.802 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.384 3.858 -5.211 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.129 3.558 -6.636 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.446 1.928 -7.240 1.00 2.02 H new ATOM 639 N GLN A 41 -8.217 2.927 -2.842 1.00 0.56 N ATOM 640 CA GLN A 41 -7.274 2.312 -1.962 1.00 0.51 C ATOM 641 C GLN A 41 -6.779 3.200 -0.871 1.00 0.49 C ATOM 642 O GLN A 41 -6.323 4.307 -1.151 1.00 0.65 O ATOM 643 CB GLN A 41 -6.019 1.787 -2.680 1.00 0.67 C ATOM 644 CG GLN A 41 -6.285 0.785 -3.803 1.00 0.69 C ATOM 645 CD GLN A 41 -4.946 0.444 -4.440 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.967 0.243 -3.724 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.024 0.250 -5.785 1.00 0.61 N ATOM 0 H GLN A 41 -7.872 3.203 -3.761 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.858 1.493 -1.542 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.474 2.636 -3.093 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.367 1.318 -1.943 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.762 -0.113 -3.410 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -6.964 1.210 -4.542 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.893 0.451 -6.280 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.214 -0.097 -6.298 1.00 0.61 H new ATOM 656 N ARG A 42 -6.793 2.733 0.389 1.00 0.47 N ATOM 657 CA ARG A 42 -6.247 3.485 1.476 1.00 0.55 C ATOM 658 C ARG A 42 -5.166 2.669 2.094 1.00 0.46 C ATOM 659 O ARG A 42 -5.400 1.682 2.791 1.00 0.52 O ATOM 660 CB ARG A 42 -7.435 3.889 2.365 1.00 0.73 C ATOM 661 CG ARG A 42 -7.038 4.805 3.526 1.00 1.04 C ATOM 662 CD ARG A 42 -8.248 5.091 4.418 1.00 1.28 C ATOM 663 NE ARG A 42 -7.739 5.753 5.652 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.035 5.248 6.885 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.052 4.360 7.092 1.00 2.34 N ATOM 666 NH2 ARG A 42 -7.298 5.750 7.919 1.00 2.78 N ATOM 0 H ARG A 42 -7.184 1.830 0.657 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.754 4.419 1.208 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -8.183 4.393 1.753 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.903 2.990 2.765 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.248 4.337 4.113 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.635 5.741 3.138 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.962 5.734 3.903 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.771 4.167 4.665 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.164 6.592 5.575 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.625 4.049 6.308 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -9.238 4.008 8.031 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -6.583 6.455 7.740 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -7.463 5.420 8.870 1.00 2.78 H new ATOM 680 N LEU A 43 -3.888 3.031 1.884 1.00 0.46 N ATOM 681 CA LEU A 43 -2.701 2.413 2.386 1.00 0.42 C ATOM 682 C LEU A 43 -2.310 3.044 3.678 1.00 0.43 C ATOM 683 O LEU A 43 -2.233 4.271 3.735 1.00 0.55 O ATOM 684 CB LEU A 43 -1.578 2.662 1.364 1.00 0.55 C ATOM 685 CG LEU A 43 -1.853 1.991 0.007 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.574 2.115 -0.838 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.149 0.486 0.114 1.00 1.12 C ATOM 0 H LEU A 43 -3.667 3.840 1.303 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.870 1.347 2.541 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.457 3.735 1.217 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.636 2.288 1.766 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.725 2.484 -0.422 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.733 1.648 -1.810 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.330 3.168 -0.977 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.250 1.616 -0.327 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.333 0.080 -0.881 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.294 -0.022 0.561 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.030 0.332 0.738 1.00 1.12 H new ATOM 699 N ILE A 44 -2.056 2.237 4.724 1.00 0.42 N ATOM 700 CA ILE A 44 -1.627 2.630 6.030 1.00 0.46 C ATOM 701 C ILE A 44 -0.333 1.949 6.312 1.00 0.42 C ATOM 702 O ILE A 44 -0.080 0.848 5.824 1.00 0.53 O ATOM 703 CB ILE A 44 -2.674 2.348 7.066 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.790 3.384 6.848 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.186 2.529 8.514 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.134 2.765 7.230 1.00 1.27 C ATOM 0 H ILE A 44 -2.160 1.225 4.647 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.475 3.709 6.069 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.982 1.309 6.951 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.601 4.272 7.451 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -3.807 3.704 5.806 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.001 2.307 9.203 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.354 1.851 8.705 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.857 3.558 8.661 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.928 3.496 7.077 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.322 1.890 6.608 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.112 2.467 8.278 1.00 1.27 H new ATOM 718 N PHE A 45 0.584 2.591 7.057 1.00 0.42 N ATOM 719 CA PHE A 45 1.789 1.995 7.546 1.00 0.46 C ATOM 720 C PHE A 45 1.894 2.438 8.965 1.00 0.68 C ATOM 721 O PHE A 45 2.035 3.639 9.187 1.00 1.50 O ATOM 722 CB PHE A 45 3.054 2.457 6.803 1.00 0.56 C ATOM 723 CG PHE A 45 4.333 1.990 7.407 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.515 0.661 7.704 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.399 2.834 7.617 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.674 0.136 8.225 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.505 2.367 8.288 1.00 1.33 C ATOM 728 CZ PHE A 45 6.675 1.025 8.536 1.00 1.02 C ATOM 0 H PHE A 45 0.481 3.568 7.331 1.00 0.42 H new ATOM 0 HA PHE A 45 1.735 0.915 7.410 1.00 0.46 H new ATOM 0 HB2 PHE A 45 3.004 2.104 5.773 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.061 3.546 6.767 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.694 -0.015 7.516 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.368 3.852 7.259 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.792 -0.926 8.383 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.254 3.067 8.627 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.595 0.670 8.975 1.00 1.02 H new ATOM 738 N ALA A 46 1.863 1.499 9.927 1.00 0.81 N ATOM 739 CA ALA A 46 1.940 1.586 11.352 1.00 0.96 C ATOM 740 C ALA A 46 0.719 2.296 11.827 1.00 0.97 C ATOM 741 O ALA A 46 -0.129 1.750 12.530 1.00 1.21 O ATOM 742 CB ALA A 46 3.216 2.209 11.943 1.00 1.20 C ATOM 0 H ALA A 46 1.768 0.522 9.651 1.00 0.81 H new ATOM 0 HA ALA A 46 1.994 0.561 11.719 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.148 2.215 13.031 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.082 1.623 11.637 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.324 3.231 11.580 1.00 1.20 H new ATOM 748 N GLY A 47 0.552 3.604 11.560 1.00 0.99 N ATOM 749 CA GLY A 47 -0.580 4.414 11.888 1.00 1.10 C ATOM 750 C GLY A 47 -0.749 5.604 11.007 1.00 1.03 C ATOM 751 O GLY A 47 -1.498 6.508 11.373 1.00 1.30 O ATOM 0 H GLY A 47 1.272 4.138 11.073 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.480 3.802 11.832 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.487 4.750 12.921 1.00 1.10 H new ATOM 755 N LYS A 48 -0.052 5.662 9.858 1.00 0.98 N ATOM 756 CA LYS A 48 -0.150 6.790 8.984 1.00 1.05 C ATOM 757 C LYS A 48 -0.616 6.309 7.654 1.00 0.84 C ATOM 758 O LYS A 48 -0.089 5.380 7.044 1.00 0.81 O ATOM 759 CB LYS A 48 1.234 7.439 8.805 1.00 1.42 C ATOM 760 CG LYS A 48 1.740 8.104 10.087 1.00 1.61 C ATOM 761 CD LYS A 48 3.176 8.574 9.843 1.00 1.87 C ATOM 762 CE LYS A 48 3.703 9.089 11.185 1.00 2.22 C ATOM 763 NZ LYS A 48 4.972 9.813 10.948 1.00 2.55 N ATOM 0 H LYS A 48 0.579 4.929 9.534 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.842 7.519 9.405 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.949 6.680 8.487 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.183 8.183 8.010 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.104 8.947 10.355 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.706 7.401 10.920 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.794 7.756 9.473 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.203 9.360 9.089 1.00 1.87 H new ATOM 0 HE2 LYS A 48 2.972 9.750 11.650 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.864 8.258 11.872 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.343 10.169 11.852 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.666 9.167 10.520 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.801 10.612 10.305 1.00 2.55 H new ATOM 777 N GLN A 49 -1.681 6.995 7.201 1.00 0.84 N ATOM 778 CA GLN A 49 -2.164 6.862 5.861 1.00 0.80 C ATOM 779 C GLN A 49 -1.209 7.523 4.927 1.00 0.72 C ATOM 780 O GLN A 49 -0.740 8.652 5.068 1.00 0.83 O ATOM 781 CB GLN A 49 -3.558 7.509 5.829 1.00 1.03 C ATOM 782 CG GLN A 49 -4.245 7.357 4.470 1.00 1.67 C ATOM 783 CD GLN A 49 -5.588 8.073 4.477 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.459 7.886 5.325 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.766 8.999 3.497 1.00 2.48 N ATOM 0 H GLN A 49 -2.214 7.651 7.772 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.242 5.821 5.547 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.182 7.057 6.600 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.469 8.568 6.071 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.610 7.768 3.685 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.389 6.301 4.243 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.039 9.148 2.798 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.627 9.545 3.461 1.00 2.48 H new ATOM 794 N LEU A 50 -0.800 6.720 3.930 1.00 0.69 N ATOM 795 CA LEU A 50 0.255 7.135 3.058 1.00 0.66 C ATOM 796 C LEU A 50 -0.349 7.999 2.005 1.00 0.72 C ATOM 797 O LEU A 50 -1.480 7.759 1.586 1.00 0.90 O ATOM 798 CB LEU A 50 0.904 5.884 2.439 1.00 0.65 C ATOM 799 CG LEU A 50 1.346 4.701 3.315 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.069 3.576 2.555 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.191 5.157 4.516 1.00 0.74 C ATOM 0 H LEU A 50 -1.191 5.800 3.729 1.00 0.69 H new ATOM 0 HA LEU A 50 1.025 7.693 3.591 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.201 5.491 1.704 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.784 6.220 1.890 1.00 0.65 H new ATOM 0 HG LEU A 50 0.411 4.273 3.677 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.344 2.784 3.252 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.408 3.171 1.789 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.968 3.974 2.085 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.481 4.289 5.107 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.085 5.668 4.159 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.606 5.838 5.134 1.00 0.74 H new ATOM 813 N GLU A 51 0.370 9.030 1.528 1.00 0.70 N ATOM 814 CA GLU A 51 -0.065 9.965 0.535 1.00 0.76 C ATOM 815 C GLU A 51 0.589 9.767 -0.788 1.00 0.77 C ATOM 816 O GLU A 51 1.728 9.323 -0.933 1.00 1.23 O ATOM 817 CB GLU A 51 0.352 11.370 1.001 1.00 0.88 C ATOM 818 CG GLU A 51 -0.243 11.910 2.303 1.00 1.35 C ATOM 819 CD GLU A 51 0.181 13.341 2.602 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.411 13.597 2.508 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.752 14.161 2.813 1.00 1.94 O ATOM 0 H GLU A 51 1.316 9.223 1.857 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.140 9.830 0.420 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.437 11.378 1.103 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.102 12.072 0.205 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.331 11.864 2.246 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.061 11.267 3.129 1.00 1.35 H new ATOM 828 N ASP A 52 -0.090 10.227 -1.854 1.00 0.66 N ATOM 829 CA ASP A 52 0.161 9.981 -3.240 1.00 0.65 C ATOM 830 C ASP A 52 1.509 10.214 -3.832 1.00 0.60 C ATOM 831 O ASP A 52 2.232 9.338 -4.303 1.00 0.62 O ATOM 832 CB ASP A 52 -0.813 10.803 -4.101 1.00 0.81 C ATOM 833 CG ASP A 52 -2.295 10.556 -3.858 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.910 9.576 -4.356 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.706 11.161 -2.831 1.00 1.44 O ATOM 0 H ASP A 52 -0.899 10.835 -1.728 1.00 0.66 H new ATOM 0 HA ASP A 52 0.041 8.898 -3.256 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.610 11.861 -3.934 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.599 10.599 -5.150 1.00 0.81 H new ATOM 840 N GLY A 53 1.938 11.485 -3.734 1.00 0.68 N ATOM 841 CA GLY A 53 3.204 12.053 -4.078 1.00 0.73 C ATOM 842 C GLY A 53 4.228 11.881 -3.009 1.00 0.72 C ATOM 843 O GLY A 53 5.039 12.777 -2.783 1.00 0.97 O ATOM 0 H GLY A 53 1.313 12.202 -3.366 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.565 11.592 -4.997 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.076 13.116 -4.283 1.00 0.73 H new ATOM 847 N ARG A 54 4.244 10.729 -2.314 1.00 0.64 N ATOM 848 CA ARG A 54 5.343 10.483 -1.433 1.00 0.63 C ATOM 849 C ARG A 54 6.015 9.232 -1.887 1.00 0.59 C ATOM 850 O ARG A 54 5.309 8.401 -2.453 1.00 0.62 O ATOM 851 CB ARG A 54 4.790 10.154 -0.037 1.00 0.69 C ATOM 852 CG ARG A 54 3.928 11.269 0.561 1.00 0.82 C ATOM 853 CD ARG A 54 4.779 12.468 0.985 1.00 1.18 C ATOM 854 NE ARG A 54 3.843 13.495 1.523 1.00 1.50 N ATOM 855 CZ ARG A 54 4.248 14.650 2.128 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.542 15.064 2.254 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.319 15.421 2.765 1.00 2.49 N ATOM 0 H ARG A 54 3.533 9.999 -2.356 1.00 0.64 H new ATOM 0 HA ARG A 54 6.007 11.347 -1.421 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.198 9.241 -0.096 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.623 9.950 0.636 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.186 11.589 -0.170 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.382 10.886 1.423 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.508 12.176 1.741 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.340 12.863 0.138 1.00 1.18 H new ATOM 0 HE ARG A 54 2.841 13.325 1.434 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.299 14.493 1.879 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.752 15.945 2.723 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.341 15.131 2.783 1.00 2.49 H new ATOM 0 HH22 ARG A 54 3.602 16.287 3.223 1.00 2.49 H new ATOM 871 N THR A 55 7.321 9.080 -1.603 1.00 0.63 N ATOM 872 CA THR A 55 7.949 7.800 -1.714 1.00 0.61 C ATOM 873 C THR A 55 7.861 6.980 -0.474 1.00 0.59 C ATOM 874 O THR A 55 7.537 7.447 0.616 1.00 0.64 O ATOM 875 CB THR A 55 9.424 7.967 -1.929 1.00 0.68 C ATOM 876 OG1 THR A 55 10.096 8.818 -1.012 1.00 0.75 O ATOM 877 CG2 THR A 55 9.666 8.582 -3.319 1.00 0.76 C ATOM 0 H THR A 55 7.937 9.835 -1.300 1.00 0.63 H new ATOM 0 HA THR A 55 7.428 7.311 -2.537 1.00 0.61 H new ATOM 0 HB THR A 55 9.824 6.961 -1.800 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.927 8.390 -0.717 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.737 8.706 -3.481 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.257 7.923 -4.085 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.176 9.554 -3.377 1.00 0.76 H new ATOM 885 N LEU A 56 8.216 5.687 -0.592 1.00 0.58 N ATOM 886 CA LEU A 56 8.217 4.801 0.530 1.00 0.59 C ATOM 887 C LEU A 56 9.383 5.104 1.407 1.00 0.64 C ATOM 888 O LEU A 56 9.255 4.821 2.597 1.00 0.70 O ATOM 889 CB LEU A 56 8.243 3.331 0.081 1.00 0.60 C ATOM 890 CG LEU A 56 7.261 2.939 -1.037 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.743 1.569 -1.546 1.00 1.05 C ATOM 892 CD2 LEU A 56 5.845 2.992 -0.440 1.00 1.03 C ATOM 0 H LEU A 56 8.504 5.254 -1.470 1.00 0.58 H new ATOM 0 HA LEU A 56 7.296 4.955 1.093 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.253 3.094 -0.253 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.039 2.705 0.950 1.00 0.60 H new ATOM 0 HG LEU A 56 7.227 3.602 -1.902 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.087 1.227 -2.347 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.761 1.659 -1.924 1.00 1.05 H new ATOM 0 HD13 LEU A 56 7.722 0.849 -0.728 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.117 2.719 -1.204 1.00 1.03 H new ATOM 0 HD22 LEU A 56 5.775 2.293 0.393 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.637 4.001 -0.085 1.00 1.03 H new ATOM 904 N SER A 57 10.473 5.639 0.830 1.00 0.68 N ATOM 905 CA SER A 57 11.586 6.063 1.621 1.00 0.75 C ATOM 906 C SER A 57 11.308 7.196 2.548 1.00 0.76 C ATOM 907 O SER A 57 11.826 7.255 3.662 1.00 0.84 O ATOM 908 CB SER A 57 12.808 6.348 0.732 1.00 0.84 C ATOM 909 OG SER A 57 12.632 7.435 -0.165 1.00 1.19 O ATOM 0 H SER A 57 10.584 5.777 -0.174 1.00 0.68 H new ATOM 0 HA SER A 57 11.806 5.223 2.280 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.668 6.553 1.370 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.043 5.452 0.158 1.00 0.84 H new ATOM 0 HG SER A 57 13.447 7.557 -0.695 1.00 1.19 H new ATOM 915 N ASP A 58 10.402 8.132 2.211 1.00 0.75 N ATOM 916 CA ASP A 58 9.876 9.186 3.023 1.00 0.78 C ATOM 917 C ASP A 58 9.269 8.740 4.309 1.00 0.77 C ATOM 918 O ASP A 58 9.511 9.155 5.441 1.00 0.86 O ATOM 919 CB ASP A 58 8.864 9.975 2.177 1.00 0.83 C ATOM 920 CG ASP A 58 8.594 11.367 2.731 1.00 1.23 C ATOM 921 OD1 ASP A 58 7.678 11.564 3.572 1.00 1.90 O ATOM 922 OD2 ASP A 58 9.420 12.288 2.493 1.00 1.86 O ATOM 0 H ASP A 58 9.999 8.150 1.274 1.00 0.75 H new ATOM 0 HA ASP A 58 10.713 9.813 3.329 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.238 10.061 1.157 1.00 0.83 H new ATOM 0 HB3 ASP A 58 7.927 9.420 2.127 1.00 0.83 H new ATOM 927 N TYR A 59 8.521 7.628 4.200 1.00 0.72 N ATOM 928 CA TYR A 59 7.930 7.047 5.364 1.00 0.73 C ATOM 929 C TYR A 59 8.786 6.127 6.166 1.00 0.76 C ATOM 930 O TYR A 59 8.355 5.722 7.243 1.00 0.89 O ATOM 931 CB TYR A 59 6.671 6.280 4.925 1.00 0.73 C ATOM 932 CG TYR A 59 5.562 7.177 4.495 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.860 7.837 5.475 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.080 7.289 3.212 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.903 8.761 5.123 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.065 8.115 2.786 1.00 0.70 C ATOM 937 CZ TYR A 59 3.566 8.900 3.797 1.00 0.74 C ATOM 938 OH TYR A 59 2.552 9.833 3.492 1.00 0.86 O ATOM 0 H TYR A 59 8.328 7.140 3.325 1.00 0.72 H new ATOM 0 HA TYR A 59 7.730 7.887 6.029 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.928 5.611 4.104 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.327 5.656 5.750 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.059 7.631 6.517 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.545 6.666 2.463 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.424 9.368 5.877 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.701 8.143 1.770 1.00 0.70 H new ATOM 0 HH TYR A 59 2.887 10.741 3.642 1.00 0.86 H new ATOM 948 N ASN A 60 10.025 5.919 5.686 1.00 0.74 N ATOM 949 CA ASN A 60 10.965 5.020 6.284 1.00 0.79 C ATOM 950 C ASN A 60 10.602 3.576 6.243 1.00 0.75 C ATOM 951 O ASN A 60 10.754 2.769 7.158 1.00 0.86 O ATOM 952 CB ASN A 60 11.487 5.426 7.672 1.00 0.95 C ATOM 953 CG ASN A 60 11.807 6.910 7.566 1.00 1.25 C ATOM 954 OD1 ASN A 60 11.337 7.681 8.401 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.744 7.289 6.655 1.00 1.83 N ATOM 0 H ASN A 60 10.385 6.390 4.856 1.00 0.74 H new ATOM 0 HA ASN A 60 11.805 5.136 5.599 1.00 0.79 H new ATOM 0 HB2 ASN A 60 10.739 5.240 8.443 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.373 4.851 7.942 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.087 8.250 6.645 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.104 6.612 5.982 1.00 1.83 H new ATOM 962 N ILE A 61 10.060 3.187 5.075 1.00 0.67 N ATOM 963 CA ILE A 61 9.669 1.844 4.778 1.00 0.65 C ATOM 964 C ILE A 61 10.775 1.100 4.110 1.00 0.66 C ATOM 965 O ILE A 61 11.403 1.455 3.115 1.00 0.75 O ATOM 966 CB ILE A 61 8.457 1.815 3.897 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.225 2.370 4.631 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.122 0.378 3.462 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.278 2.997 3.608 1.00 0.82 C ATOM 0 H ILE A 61 9.887 3.835 4.306 1.00 0.67 H new ATOM 0 HA ILE A 61 9.432 1.362 5.727 1.00 0.65 H new ATOM 0 HB ILE A 61 8.690 2.430 3.028 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.718 1.572 5.173 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.529 3.113 5.368 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.238 0.388 2.824 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.964 -0.041 2.910 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.926 -0.233 4.343 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.401 3.394 4.119 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.790 3.805 3.086 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.967 2.240 2.888 1.00 0.82 H new ATOM 981 N GLN A 62 11.125 0.008 4.812 1.00 0.67 N ATOM 982 CA GLN A 62 12.203 -0.874 4.486 1.00 0.70 C ATOM 983 C GLN A 62 11.636 -2.179 4.045 1.00 0.62 C ATOM 984 O GLN A 62 10.444 -2.443 4.189 1.00 0.64 O ATOM 985 CB GLN A 62 13.231 -1.118 5.603 1.00 0.85 C ATOM 986 CG GLN A 62 14.063 0.062 6.108 1.00 1.27 C ATOM 987 CD GLN A 62 14.928 0.828 5.117 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.736 0.744 3.905 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.840 1.683 5.653 1.00 2.16 N ATOM 0 H GLN A 62 10.627 -0.276 5.656 1.00 0.67 H new ATOM 0 HA GLN A 62 12.762 -0.372 3.696 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.698 -1.536 6.457 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.923 -1.884 5.253 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.379 0.775 6.568 1.00 1.27 H new ATOM 0 HG3 GLN A 62 14.716 -0.309 6.898 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.969 1.723 6.664 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.395 2.285 5.044 1.00 2.16 H new ATOM 998 N LYS A 63 12.515 -3.131 3.684 1.00 0.64 N ATOM 999 CA LYS A 63 12.160 -4.446 3.250 1.00 0.62 C ATOM 1000 C LYS A 63 11.469 -5.261 4.290 1.00 0.59 C ATOM 1001 O LYS A 63 11.578 -5.015 5.490 1.00 0.66 O ATOM 1002 CB LYS A 63 13.390 -5.173 2.682 1.00 0.74 C ATOM 1003 CG LYS A 63 14.364 -5.598 3.783 1.00 0.89 C ATOM 1004 CD LYS A 63 15.168 -6.887 3.604 1.00 1.11 C ATOM 1005 CE LYS A 63 16.090 -7.213 4.781 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.915 -8.374 4.381 1.00 2.12 N ATOM 0 H LYS A 63 13.523 -2.975 3.696 1.00 0.64 H new ATOM 0 HA LYS A 63 11.424 -4.321 2.456 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.066 -6.052 2.125 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.903 -4.520 1.976 1.00 0.74 H new ATOM 0 HG2 LYS A 63 15.075 -4.784 3.926 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.795 -5.691 4.708 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.477 -7.717 3.456 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.768 -6.806 2.697 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.721 -6.358 5.024 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.508 -7.444 5.673 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.558 -8.627 5.158 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.296 -9.182 4.166 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.472 -8.130 3.537 1.00 2.12 H new ATOM 1020 N GLU A 64 10.683 -6.278 3.895 1.00 0.57 N ATOM 1021 CA GLU A 64 10.116 -7.189 4.841 1.00 0.58 C ATOM 1022 C GLU A 64 8.912 -6.652 5.534 1.00 0.56 C ATOM 1023 O GLU A 64 8.241 -7.377 6.265 1.00 0.70 O ATOM 1024 CB GLU A 64 11.111 -7.991 5.696 1.00 0.72 C ATOM 1025 CG GLU A 64 11.956 -8.909 4.810 1.00 0.96 C ATOM 1026 CD GLU A 64 12.924 -9.713 5.665 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.622 -9.111 6.523 1.00 1.69 O ATOM 1028 OE2 GLU A 64 13.048 -10.945 5.428 1.00 1.71 O ATOM 0 H GLU A 64 10.440 -6.470 2.923 1.00 0.57 H new ATOM 0 HA GLU A 64 9.716 -7.998 4.229 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.759 -7.309 6.247 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.571 -8.584 6.434 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.309 -9.583 4.249 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.508 -8.316 4.081 1.00 0.96 H new ATOM 1035 N SER A 65 8.542 -5.384 5.276 1.00 0.51 N ATOM 1036 CA SER A 65 7.495 -4.640 5.903 1.00 0.51 C ATOM 1037 C SER A 65 6.090 -4.996 5.558 1.00 0.43 C ATOM 1038 O SER A 65 5.827 -5.518 4.475 1.00 0.50 O ATOM 1039 CB SER A 65 7.621 -3.107 5.886 1.00 0.65 C ATOM 1040 OG SER A 65 8.825 -2.727 6.535 1.00 1.04 O ATOM 0 H SER A 65 9.021 -4.833 4.564 1.00 0.51 H new ATOM 0 HA SER A 65 7.686 -4.993 6.916 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.617 -2.742 4.859 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.766 -2.655 6.388 1.00 0.65 H new ATOM 0 HG SER A 65 9.526 -2.582 5.865 1.00 1.04 H new ATOM 1046 N THR A 66 5.124 -4.731 6.454 1.00 0.45 N ATOM 1047 CA THR A 66 3.740 -4.998 6.210 1.00 0.45 C ATOM 1048 C THR A 66 3.060 -3.675 6.127 1.00 0.43 C ATOM 1049 O THR A 66 3.089 -2.885 7.069 1.00 0.58 O ATOM 1050 CB THR A 66 3.146 -5.888 7.260 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.831 -7.130 7.286 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.694 -6.239 6.896 1.00 0.78 C ATOM 0 H THR A 66 5.308 -4.322 7.370 1.00 0.45 H new ATOM 0 HA THR A 66 3.609 -5.548 5.278 1.00 0.45 H new ATOM 0 HB THR A 66 3.214 -5.360 8.211 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.439 -7.706 7.975 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.272 -6.886 7.665 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.105 -5.325 6.828 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.674 -6.756 5.937 1.00 0.78 H new ATOM 1060 N LEU A 67 2.368 -3.433 4.999 1.00 0.38 N ATOM 1061 CA LEU A 67 1.493 -2.305 4.917 1.00 0.38 C ATOM 1062 C LEU A 67 0.095 -2.801 5.045 1.00 0.37 C ATOM 1063 O LEU A 67 -0.178 -3.999 4.972 1.00 0.50 O ATOM 1064 CB LEU A 67 1.531 -1.546 3.579 1.00 0.46 C ATOM 1065 CG LEU A 67 2.873 -1.062 3.003 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.701 -0.341 1.655 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.309 0.102 3.909 1.00 1.31 C ATOM 0 H LEU A 67 2.412 -4.007 4.157 1.00 0.38 H new ATOM 0 HA LEU A 67 1.820 -1.624 5.703 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.070 -2.189 2.829 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.890 -0.671 3.685 1.00 0.46 H new ATOM 0 HG LEU A 67 3.536 -1.924 2.921 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.675 -0.018 1.288 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.249 -1.022 0.933 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.057 0.528 1.787 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.262 0.499 3.558 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.555 0.889 3.879 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.420 -0.256 4.933 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.813 -1.848 5.319 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.189 -2.172 5.537 1.00 0.37 C ATOM 1081 C HIS A 68 -3.067 -1.616 4.468 1.00 0.35 C ATOM 1082 O HIS A 68 -2.918 -0.425 4.198 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.702 -1.536 6.841 1.00 0.49 C ATOM 1084 CG HIS A 68 -2.049 -2.111 8.062 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.889 -1.362 9.210 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.570 -3.334 8.413 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -1.323 -2.129 10.180 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.104 -3.344 9.712 1.00 1.51 N ATOM 0 H HIS A 68 -0.595 -0.854 5.390 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.232 -3.261 5.561 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.523 -0.461 6.811 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.780 -1.678 6.910 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -1.556 -4.192 7.757 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -1.089 -1.795 11.180 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.679 -4.127 10.208 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.965 -2.385 3.829 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.750 -1.873 2.748 1.00 0.38 C ATOM 1098 C LEU A 69 -6.136 -1.985 3.284 1.00 0.41 C ATOM 1099 O LEU A 69 -6.684 -3.058 3.531 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.604 -2.775 1.512 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.675 -2.634 0.417 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.576 -1.267 -0.282 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.435 -3.772 -0.588 1.00 1.14 C ATOM 0 H LEU A 69 -4.148 -3.361 4.060 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.467 -0.866 2.441 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.631 -2.579 1.062 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.597 -3.812 1.848 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.674 -2.696 0.849 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.345 -1.195 -1.051 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.720 -0.473 0.450 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.593 -1.163 -0.741 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.174 -3.713 -1.387 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.435 -3.679 -1.011 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.526 -4.732 -0.079 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.766 -0.810 3.458 1.00 0.45 N ATOM 1116 CA VAL A 70 -8.143 -0.751 3.842 1.00 0.56 C ATOM 1117 C VAL A 70 -8.788 -0.118 2.657 1.00 0.55 C ATOM 1118 O VAL A 70 -8.248 0.570 1.793 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.425 -0.001 5.110 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.583 -0.723 6.175 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -8.048 1.487 5.000 1.00 0.97 C ATOM 0 H VAL A 70 -6.322 0.100 3.333 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.526 -1.742 4.087 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.488 0.002 5.353 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.727 -0.240 7.142 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -7.895 -1.765 6.240 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.529 -0.676 5.899 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -8.270 1.989 5.942 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.984 1.578 4.782 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -8.623 1.950 4.198 1.00 0.97 H new ATOM 1131 N LEU A 71 -10.108 -0.234 2.426 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.861 0.423 1.403 1.00 0.84 C ATOM 1133 C LEU A 71 -11.483 1.659 1.957 1.00 0.85 C ATOM 1134 O LEU A 71 -11.855 1.789 3.122 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.977 -0.506 0.896 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.614 -1.463 -0.252 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.362 -0.747 -1.590 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.311 -2.213 0.069 1.00 2.78 C ATOM 0 H LEU A 71 -10.695 -0.837 3.003 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.192 0.677 0.581 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.331 -1.103 1.737 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.813 0.113 0.571 1.00 1.26 H new ATOM 0 HG LEU A 71 -12.473 -2.127 -0.347 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.111 -1.482 -2.355 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.260 -0.206 -1.888 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.536 -0.045 -1.477 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -10.067 -2.886 -0.753 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.502 -1.495 0.203 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -10.439 -2.790 0.985 1.00 2.78 H new