USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 428 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 50 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 52 THR OG1 : rot -19:sc= 0.318 USER MOD Set 2.1: A 17 THR OG1 : rot -168:sc= -0.359 USER MOD Set 2.2: A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -154:sc= 0.00449 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 170:sc= 1.17 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.0721 K(o=-0.072,f=-0.62) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -170:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -143:sc= 0.903 (180deg=0.124) USER MOD Single : A 33 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.6!) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 38 ASN : amide:sc= -5! C(o=-5!,f=-6.2!) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 46 TYR OH : rot 180:sc= -2.54 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -12:sc= -0.837! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.876 -0.888 4.497 1.00 0.00 N ATOM 2 CA MET A 1 15.934 -1.706 3.678 1.00 0.00 C ATOM 3 C MET A 1 14.930 -0.795 2.964 1.00 0.00 C ATOM 4 O MET A 1 14.909 0.403 3.177 1.00 0.00 O ATOM 5 CB MET A 1 15.220 -2.616 4.685 1.00 0.00 C ATOM 6 CG MET A 1 15.190 -4.052 4.155 1.00 0.00 C ATOM 7 SD MET A 1 16.720 -4.899 4.621 1.00 0.00 S ATOM 8 CE MET A 1 16.082 -5.723 6.100 1.00 0.00 C ATOM 0 H1 MET A 1 17.773 -1.402 4.612 1.00 0.00 H new ATOM 0 H2 MET A 1 17.055 0.018 4.019 1.00 0.00 H new ATOM 0 H3 MET A 1 16.458 -0.709 5.432 1.00 0.00 H new ATOM 0 HA MET A 1 16.446 -2.280 2.905 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.733 -2.584 5.646 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.204 -2.260 4.854 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.329 -4.583 4.562 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.079 -4.049 3.071 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.875 -6.314 6.558 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.731 -4.975 6.811 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.255 -6.377 5.824 1.00 0.00 H new ATOM 20 N THR A 2 14.100 -1.356 2.122 1.00 0.00 N ATOM 21 CA THR A 2 13.093 -0.529 1.390 1.00 0.00 C ATOM 22 C THR A 2 11.786 -0.464 2.184 1.00 0.00 C ATOM 23 O THR A 2 11.098 -1.455 2.345 1.00 0.00 O ATOM 24 CB THR A 2 12.877 -1.252 0.060 1.00 0.00 C ATOM 25 OG1 THR A 2 14.125 -1.410 -0.600 1.00 0.00 O ATOM 26 CG2 THR A 2 11.932 -0.432 -0.820 1.00 0.00 C ATOM 0 H THR A 2 14.076 -2.353 1.909 1.00 0.00 H new ATOM 0 HA THR A 2 13.429 0.498 1.245 1.00 0.00 H new ATOM 0 HB THR A 2 12.438 -2.232 0.246 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.016 -2.011 -1.366 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.778 -0.948 -1.768 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.975 -0.312 -0.313 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.369 0.549 -1.007 1.00 0.00 H new ATOM 34 N THR A 3 11.445 0.696 2.686 1.00 0.00 N ATOM 35 CA THR A 3 10.195 0.840 3.473 1.00 0.00 C ATOM 36 C THR A 3 9.115 1.545 2.646 1.00 0.00 C ATOM 37 O THR A 3 9.152 2.747 2.458 1.00 0.00 O ATOM 38 CB THR A 3 10.584 1.690 4.684 1.00 0.00 C ATOM 39 OG1 THR A 3 11.800 1.201 5.233 1.00 0.00 O ATOM 40 CG2 THR A 3 9.479 1.617 5.738 1.00 0.00 C ATOM 0 H THR A 3 11.987 1.553 2.580 1.00 0.00 H new ATOM 0 HA THR A 3 9.783 -0.126 3.766 1.00 0.00 H new ATOM 0 HB THR A 3 10.717 2.726 4.373 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.051 1.746 6.008 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.758 2.223 6.600 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.548 1.994 5.315 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.343 0.582 6.051 1.00 0.00 H new ATOM 48 N PHE A 4 8.150 0.805 2.160 1.00 0.00 N ATOM 49 CA PHE A 4 7.056 1.425 1.352 1.00 0.00 C ATOM 50 C PHE A 4 5.967 1.968 2.285 1.00 0.00 C ATOM 51 O PHE A 4 6.059 1.840 3.492 1.00 0.00 O ATOM 52 CB PHE A 4 6.505 0.287 0.491 1.00 0.00 C ATOM 53 CG PHE A 4 7.508 -0.087 -0.571 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.631 0.691 -1.727 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.308 -1.223 -0.401 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.558 0.333 -2.714 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.232 -1.581 -1.387 1.00 0.00 C ATOM 58 CZ PHE A 4 9.358 -0.803 -2.544 1.00 0.00 C ATOM 0 H PHE A 4 8.073 -0.204 2.288 1.00 0.00 H new ATOM 0 HA PHE A 4 7.407 2.259 0.744 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.284 -0.579 1.115 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.567 0.592 0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.012 1.566 -1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.211 -1.823 0.492 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.656 0.933 -3.606 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.849 -2.458 -1.256 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.072 -1.079 -3.305 1.00 0.00 H new ATOM 68 N LYS A 5 4.942 2.574 1.738 1.00 0.00 N ATOM 69 CA LYS A 5 3.850 3.126 2.599 1.00 0.00 C ATOM 70 C LYS A 5 2.506 3.088 1.859 1.00 0.00 C ATOM 71 O LYS A 5 2.284 3.830 0.922 1.00 0.00 O ATOM 72 CB LYS A 5 4.271 4.570 2.882 1.00 0.00 C ATOM 73 CG LYS A 5 3.257 5.230 3.818 1.00 0.00 C ATOM 74 CD LYS A 5 3.881 6.475 4.451 1.00 0.00 C ATOM 75 CE LYS A 5 4.092 7.545 3.377 1.00 0.00 C ATOM 76 NZ LYS A 5 3.927 8.842 4.089 1.00 0.00 N ATOM 0 H LYS A 5 4.814 2.710 0.735 1.00 0.00 H new ATOM 0 HA LYS A 5 3.715 2.550 3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.263 4.588 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.336 5.129 1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.359 5.502 3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.952 4.528 4.594 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.233 6.859 5.239 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.833 6.220 4.917 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.082 7.464 2.928 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.367 7.443 2.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.057 9.626 3.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.973 8.893 4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.635 8.914 4.847 1.00 0.00 H new ATOM 90 N LEU A 6 1.609 2.230 2.278 1.00 0.00 N ATOM 91 CA LEU A 6 0.277 2.141 1.604 1.00 0.00 C ATOM 92 C LEU A 6 -0.726 3.088 2.278 1.00 0.00 C ATOM 93 O LEU A 6 -1.005 2.966 3.456 1.00 0.00 O ATOM 94 CB LEU A 6 -0.162 0.679 1.772 1.00 0.00 C ATOM 95 CG LEU A 6 -1.569 0.483 1.190 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.534 0.689 -0.327 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.062 -0.933 1.502 1.00 0.00 C ATOM 0 H LEU A 6 1.742 1.587 3.058 1.00 0.00 H new ATOM 0 HA LEU A 6 0.328 2.431 0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.544 0.019 1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.155 0.408 2.828 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.247 1.210 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.534 0.549 -0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.189 1.699 -0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.854 -0.034 -0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.061 -1.070 1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.382 -1.661 1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.094 -1.077 2.582 1.00 0.00 H new ATOM 109 N ILE A 7 -1.285 4.012 1.533 1.00 0.00 N ATOM 110 CA ILE A 7 -2.288 4.946 2.129 1.00 0.00 C ATOM 111 C ILE A 7 -3.586 4.164 2.392 1.00 0.00 C ATOM 112 O ILE A 7 -3.736 3.046 1.933 1.00 0.00 O ATOM 113 CB ILE A 7 -2.459 6.080 1.083 1.00 0.00 C ATOM 114 CG1 ILE A 7 -2.852 7.374 1.798 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.530 5.742 0.034 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.636 7.944 2.529 1.00 0.00 C ATOM 0 H ILE A 7 -1.090 4.158 0.543 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.988 5.373 3.086 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.507 6.198 0.565 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.229 8.100 1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.657 7.180 2.507 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.615 6.564 -0.677 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.247 4.832 -0.495 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.489 5.590 0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.917 8.866 3.038 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.279 7.220 3.261 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.844 8.153 1.810 1.00 0.00 H new ATOM 128 N ILE A 8 -4.514 4.727 3.123 1.00 0.00 N ATOM 129 CA ILE A 8 -5.781 3.985 3.401 1.00 0.00 C ATOM 130 C ILE A 8 -7.002 4.859 3.094 1.00 0.00 C ATOM 131 O ILE A 8 -7.690 5.310 3.991 1.00 0.00 O ATOM 132 CB ILE A 8 -5.722 3.632 4.891 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.461 2.809 5.180 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.952 2.807 5.271 1.00 0.00 C ATOM 135 CD1 ILE A 8 -4.278 2.669 6.692 1.00 0.00 C ATOM 0 H ILE A 8 -4.451 5.658 3.535 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.876 3.096 2.778 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.700 4.553 5.474 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.544 1.824 4.720 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.589 3.294 4.741 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.909 2.557 6.331 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.854 3.385 5.071 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.971 1.890 4.682 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.382 2.084 6.897 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.176 3.658 7.139 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.146 2.165 7.118 1.00 0.00 H new ATOM 147 N ASN A 9 -7.287 5.083 1.834 1.00 0.00 N ATOM 148 CA ASN A 9 -8.480 5.908 1.475 1.00 0.00 C ATOM 149 C ASN A 9 -9.655 4.981 1.158 1.00 0.00 C ATOM 150 O ASN A 9 -10.315 5.115 0.145 1.00 0.00 O ATOM 151 CB ASN A 9 -8.069 6.711 0.241 1.00 0.00 C ATOM 152 CG ASN A 9 -7.370 7.999 0.678 1.00 0.00 C ATOM 153 OD1 ASN A 9 -7.842 8.692 1.558 1.00 0.00 O ATOM 154 ND2 ASN A 9 -6.255 8.352 0.098 1.00 0.00 N ATOM 0 H ASN A 9 -6.747 4.732 1.043 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.792 6.569 2.284 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.403 6.118 -0.386 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.947 6.947 -0.361 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -5.781 9.209 0.383 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -5.858 7.771 -0.641 1.00 0.00 H new ATOM 161 N GLY A 10 -9.907 4.036 2.026 1.00 0.00 N ATOM 162 CA GLY A 10 -11.026 3.077 1.804 1.00 0.00 C ATOM 163 C GLY A 10 -12.173 3.394 2.761 1.00 0.00 C ATOM 164 O GLY A 10 -12.007 4.119 3.724 1.00 0.00 O ATOM 0 H GLY A 10 -9.380 3.888 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.372 3.140 0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.679 2.056 1.962 1.00 0.00 H new ATOM 168 N LYS A 11 -13.335 2.846 2.507 1.00 0.00 N ATOM 169 CA LYS A 11 -14.500 3.101 3.405 1.00 0.00 C ATOM 170 C LYS A 11 -14.450 2.181 4.636 1.00 0.00 C ATOM 171 O LYS A 11 -15.342 2.204 5.464 1.00 0.00 O ATOM 172 CB LYS A 11 -15.733 2.790 2.555 1.00 0.00 C ATOM 173 CG LYS A 11 -16.990 3.351 3.236 1.00 0.00 C ATOM 174 CD LYS A 11 -17.513 4.557 2.450 1.00 0.00 C ATOM 175 CE LYS A 11 -16.811 5.828 2.934 1.00 0.00 C ATOM 176 NZ LYS A 11 -17.747 6.429 3.924 1.00 0.00 N ATOM 0 H LYS A 11 -13.526 2.232 1.715 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.507 4.124 3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.621 3.226 1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.831 1.713 2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.759 2.581 3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.759 3.645 4.260 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.335 4.414 1.384 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.591 4.651 2.583 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.848 5.598 3.390 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.618 6.512 2.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.336 7.306 4.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.653 6.643 3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.907 5.758 4.702 1.00 0.00 H new ATOM 190 N THR A 12 -13.420 1.372 4.766 1.00 0.00 N ATOM 191 CA THR A 12 -13.326 0.460 5.943 1.00 0.00 C ATOM 192 C THR A 12 -12.172 0.889 6.850 1.00 0.00 C ATOM 193 O THR A 12 -12.207 0.679 8.049 1.00 0.00 O ATOM 194 CB THR A 12 -13.056 -0.924 5.350 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.907 -1.131 4.232 1.00 0.00 O ATOM 196 CG2 THR A 12 -13.327 -1.996 6.406 1.00 0.00 C ATOM 0 H THR A 12 -12.645 1.308 4.106 1.00 0.00 H new ATOM 0 HA THR A 12 -14.231 0.473 6.551 1.00 0.00 H new ATOM 0 HB THR A 12 -12.015 -0.987 5.032 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.735 -2.017 3.849 1.00 0.00 H new ATOM 0 HG21 THR A 12 -13.134 -2.981 5.982 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.673 -1.836 7.263 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.367 -1.936 6.727 1.00 0.00 H new ATOM 204 N LEU A 13 -11.148 1.486 6.289 1.00 0.00 N ATOM 205 CA LEU A 13 -9.989 1.926 7.124 1.00 0.00 C ATOM 206 C LEU A 13 -9.547 3.338 6.731 1.00 0.00 C ATOM 207 O LEU A 13 -9.936 3.855 5.701 1.00 0.00 O ATOM 208 CB LEU A 13 -8.882 0.916 6.825 1.00 0.00 C ATOM 209 CG LEU A 13 -9.229 -0.425 7.470 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.211 -1.478 7.034 1.00 0.00 C ATOM 211 CD2 LEU A 13 -9.193 -0.281 8.994 1.00 0.00 C ATOM 0 H LEU A 13 -11.066 1.687 5.292 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.238 1.961 8.185 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.767 0.795 5.748 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.929 1.280 7.208 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.227 -0.733 7.157 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.458 -2.435 7.494 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.235 -1.580 5.949 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.213 -1.171 7.348 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.440 -1.237 9.456 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.195 0.026 9.307 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.918 0.471 9.306 1.00 0.00 H new ATOM 223 N LYS A 14 -8.735 3.959 7.548 1.00 0.00 N ATOM 224 CA LYS A 14 -8.257 5.340 7.236 1.00 0.00 C ATOM 225 C LYS A 14 -6.907 5.597 7.913 1.00 0.00 C ATOM 226 O LYS A 14 -6.733 5.323 9.086 1.00 0.00 O ATOM 227 CB LYS A 14 -9.334 6.272 7.806 1.00 0.00 C ATOM 228 CG LYS A 14 -9.733 7.308 6.751 1.00 0.00 C ATOM 229 CD LYS A 14 -11.178 7.748 6.987 1.00 0.00 C ATOM 230 CE LYS A 14 -11.585 8.758 5.913 1.00 0.00 C ATOM 231 NZ LYS A 14 -13.016 8.461 5.631 1.00 0.00 N ATOM 0 H LYS A 14 -8.381 3.568 8.421 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.110 5.496 6.167 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.206 5.693 8.109 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.959 6.774 8.698 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.067 8.169 6.802 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.630 6.884 5.752 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.842 6.884 6.959 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.277 8.194 7.977 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.456 9.782 6.264 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.975 8.649 5.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.369 9.114 4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.107 7.482 5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.573 8.580 6.501 1.00 0.00 H new ATOM 245 N GLY A 15 -5.954 6.122 7.184 1.00 0.00 N ATOM 246 CA GLY A 15 -4.617 6.402 7.783 1.00 0.00 C ATOM 247 C GLY A 15 -3.515 5.952 6.821 1.00 0.00 C ATOM 248 O GLY A 15 -3.524 6.292 5.653 1.00 0.00 O ATOM 0 H GLY A 15 -6.046 6.368 6.199 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.518 7.467 7.992 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.518 5.880 8.735 1.00 0.00 H new ATOM 252 N GLU A 16 -2.565 5.193 7.307 1.00 0.00 N ATOM 253 CA GLU A 16 -1.454 4.720 6.426 1.00 0.00 C ATOM 254 C GLU A 16 -0.778 3.482 7.028 1.00 0.00 C ATOM 255 O GLU A 16 -0.769 3.290 8.229 1.00 0.00 O ATOM 256 CB GLU A 16 -0.470 5.895 6.354 1.00 0.00 C ATOM 257 CG GLU A 16 0.028 6.256 7.759 1.00 0.00 C ATOM 258 CD GLU A 16 0.478 7.718 7.780 1.00 0.00 C ATOM 259 OE1 GLU A 16 -0.236 8.544 7.236 1.00 0.00 O ATOM 260 OE2 GLU A 16 1.528 7.986 8.339 1.00 0.00 O ATOM 0 H GLU A 16 -2.511 4.880 8.276 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.812 4.429 5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.375 5.633 5.717 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.956 6.758 5.900 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.765 6.098 8.490 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.856 5.605 8.042 1.00 0.00 H new ATOM 267 N THR A 17 -0.211 2.646 6.195 1.00 0.00 N ATOM 268 CA THR A 17 0.473 1.417 6.700 1.00 0.00 C ATOM 269 C THR A 17 1.912 1.366 6.181 1.00 0.00 C ATOM 270 O THR A 17 2.226 1.927 5.148 1.00 0.00 O ATOM 271 CB THR A 17 -0.342 0.252 6.136 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.723 0.480 6.380 1.00 0.00 O ATOM 273 CG2 THR A 17 0.090 -1.051 6.810 1.00 0.00 C ATOM 0 H THR A 17 -0.193 2.763 5.182 1.00 0.00 H new ATOM 0 HA THR A 17 0.525 1.388 7.788 1.00 0.00 H new ATOM 0 HB THR A 17 -0.171 0.175 5.062 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.227 -0.340 6.198 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.492 -1.880 6.407 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.149 -1.225 6.620 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.079 -0.978 7.884 1.00 0.00 H new ATOM 281 N THR A 18 2.788 0.699 6.890 1.00 0.00 N ATOM 282 CA THR A 18 4.210 0.610 6.439 1.00 0.00 C ATOM 283 C THR A 18 4.757 -0.801 6.674 1.00 0.00 C ATOM 284 O THR A 18 4.335 -1.497 7.578 1.00 0.00 O ATOM 285 CB THR A 18 4.963 1.628 7.299 1.00 0.00 C ATOM 286 OG1 THR A 18 4.530 1.518 8.648 1.00 0.00 O ATOM 287 CG2 THR A 18 4.682 3.040 6.784 1.00 0.00 C ATOM 0 H THR A 18 2.579 0.212 7.762 1.00 0.00 H new ATOM 0 HA THR A 18 4.317 0.816 5.374 1.00 0.00 H new ATOM 0 HB THR A 18 6.034 1.430 7.244 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.012 2.168 9.200 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.219 3.764 7.397 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.015 3.123 5.749 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.612 3.241 6.838 1.00 0.00 H new ATOM 295 N THR A 19 5.695 -1.223 5.863 1.00 0.00 N ATOM 296 CA THR A 19 6.279 -2.588 6.028 1.00 0.00 C ATOM 297 C THR A 19 7.710 -2.621 5.481 1.00 0.00 C ATOM 298 O THR A 19 8.038 -1.928 4.536 1.00 0.00 O ATOM 299 CB THR A 19 5.364 -3.519 5.223 1.00 0.00 C ATOM 300 OG1 THR A 19 5.851 -4.851 5.317 1.00 0.00 O ATOM 301 CG2 THR A 19 5.333 -3.091 3.752 1.00 0.00 C ATOM 0 H THR A 19 6.082 -0.679 5.092 1.00 0.00 H new ATOM 0 HA THR A 19 6.336 -2.889 7.074 1.00 0.00 H new ATOM 0 HB THR A 19 4.354 -3.463 5.629 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.268 -5.449 4.805 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.680 -3.760 3.192 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.957 -2.071 3.678 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.340 -3.137 3.338 1.00 0.00 H new ATOM 309 N GLU A 20 8.561 -3.421 6.070 1.00 0.00 N ATOM 310 CA GLU A 20 9.974 -3.505 5.593 1.00 0.00 C ATOM 311 C GLU A 20 10.088 -4.502 4.436 1.00 0.00 C ATOM 312 O GLU A 20 9.913 -5.693 4.612 1.00 0.00 O ATOM 313 CB GLU A 20 10.771 -3.995 6.803 1.00 0.00 C ATOM 314 CG GLU A 20 11.335 -2.793 7.563 1.00 0.00 C ATOM 315 CD GLU A 20 10.206 -2.092 8.322 1.00 0.00 C ATOM 316 OE1 GLU A 20 9.399 -2.787 8.918 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.167 -0.873 8.293 1.00 0.00 O ATOM 0 H GLU A 20 8.337 -4.022 6.863 1.00 0.00 H new ATOM 0 HA GLU A 20 10.341 -2.548 5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.131 -4.586 7.459 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.582 -4.647 6.478 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.107 -3.120 8.259 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.806 -2.098 6.868 1.00 0.00 H new ATOM 324 N ALA A 21 10.383 -4.021 3.254 1.00 0.00 N ATOM 325 CA ALA A 21 10.514 -4.932 2.077 1.00 0.00 C ATOM 326 C ALA A 21 11.805 -4.621 1.314 1.00 0.00 C ATOM 327 O ALA A 21 12.631 -3.851 1.767 1.00 0.00 O ATOM 328 CB ALA A 21 9.293 -4.634 1.206 1.00 0.00 C ATOM 0 H ALA A 21 10.539 -3.033 3.054 1.00 0.00 H new ATOM 0 HA ALA A 21 10.559 -5.981 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.317 -5.266 0.318 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.384 -4.837 1.772 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.307 -3.586 0.906 1.00 0.00 H new ATOM 334 N VAL A 22 11.978 -5.211 0.159 1.00 0.00 N ATOM 335 CA VAL A 22 13.211 -4.950 -0.643 1.00 0.00 C ATOM 336 C VAL A 22 12.864 -4.123 -1.888 1.00 0.00 C ATOM 337 O VAL A 22 13.688 -3.392 -2.405 1.00 0.00 O ATOM 338 CB VAL A 22 13.745 -6.338 -1.027 1.00 0.00 C ATOM 339 CG1 VAL A 22 12.700 -7.101 -1.847 1.00 0.00 C ATOM 340 CG2 VAL A 22 15.025 -6.182 -1.855 1.00 0.00 C ATOM 0 H VAL A 22 11.318 -5.863 -0.264 1.00 0.00 H new ATOM 0 HA VAL A 22 13.956 -4.379 -0.088 1.00 0.00 H new ATOM 0 HB VAL A 22 13.960 -6.898 -0.117 1.00 0.00 H new ATOM 0 HG11 VAL A 22 13.092 -8.083 -2.112 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.791 -7.220 -1.257 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.473 -6.544 -2.756 1.00 0.00 H new ATOM 0 HG21 VAL A 22 15.404 -7.167 -2.128 1.00 0.00 H new ATOM 0 HG22 VAL A 22 14.806 -5.614 -2.759 1.00 0.00 H new ATOM 0 HG23 VAL A 22 15.776 -5.654 -1.268 1.00 0.00 H new ATOM 350 N ASP A 23 11.649 -4.233 -2.369 1.00 0.00 N ATOM 351 CA ASP A 23 11.239 -3.454 -3.577 1.00 0.00 C ATOM 352 C ASP A 23 9.727 -3.565 -3.789 1.00 0.00 C ATOM 353 O ASP A 23 9.046 -4.300 -3.099 1.00 0.00 O ATOM 354 CB ASP A 23 11.989 -4.097 -4.744 1.00 0.00 C ATOM 355 CG ASP A 23 12.349 -3.024 -5.774 1.00 0.00 C ATOM 356 OD1 ASP A 23 13.378 -2.392 -5.606 1.00 0.00 O ATOM 357 OD2 ASP A 23 11.589 -2.854 -6.713 1.00 0.00 O ATOM 0 H ASP A 23 10.923 -4.831 -1.975 1.00 0.00 H new ATOM 0 HA ASP A 23 11.472 -2.394 -3.479 1.00 0.00 H new ATOM 0 HB2 ASP A 23 12.893 -4.587 -4.383 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.372 -4.867 -5.206 1.00 0.00 H new ATOM 362 N ALA A 24 9.200 -2.833 -4.738 1.00 0.00 N ATOM 363 CA ALA A 24 7.732 -2.881 -5.005 1.00 0.00 C ATOM 364 C ALA A 24 7.293 -4.304 -5.366 1.00 0.00 C ATOM 365 O ALA A 24 6.152 -4.678 -5.168 1.00 0.00 O ATOM 366 CB ALA A 24 7.505 -1.938 -6.190 1.00 0.00 C ATOM 0 H ALA A 24 9.727 -2.202 -5.342 1.00 0.00 H new ATOM 0 HA ALA A 24 7.154 -2.585 -4.130 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.445 -1.922 -6.444 1.00 0.00 H new ATOM 0 HB2 ALA A 24 7.829 -0.932 -5.922 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.079 -2.288 -7.048 1.00 0.00 H new ATOM 372 N ALA A 25 8.190 -5.097 -5.899 1.00 0.00 N ATOM 373 CA ALA A 25 7.827 -6.499 -6.281 1.00 0.00 C ATOM 374 C ALA A 25 7.337 -7.282 -5.058 1.00 0.00 C ATOM 375 O ALA A 25 6.570 -8.219 -5.181 1.00 0.00 O ATOM 376 CB ALA A 25 9.117 -7.116 -6.827 1.00 0.00 C ATOM 0 H ALA A 25 9.158 -4.835 -6.086 1.00 0.00 H new ATOM 0 HA ALA A 25 7.021 -6.522 -7.014 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.928 -8.146 -7.128 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.458 -6.543 -7.689 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.884 -7.099 -6.053 1.00 0.00 H new ATOM 382 N THR A 26 7.774 -6.905 -3.882 1.00 0.00 N ATOM 383 CA THR A 26 7.336 -7.628 -2.650 1.00 0.00 C ATOM 384 C THR A 26 6.394 -6.748 -1.824 1.00 0.00 C ATOM 385 O THR A 26 5.495 -7.237 -1.166 1.00 0.00 O ATOM 386 CB THR A 26 8.623 -7.909 -1.874 1.00 0.00 C ATOM 387 OG1 THR A 26 9.626 -8.362 -2.772 1.00 0.00 O ATOM 388 CG2 THR A 26 8.360 -8.982 -0.816 1.00 0.00 C ATOM 0 H THR A 26 8.415 -6.128 -3.723 1.00 0.00 H new ATOM 0 HA THR A 26 6.792 -8.544 -2.883 1.00 0.00 H new ATOM 0 HB THR A 26 8.959 -6.995 -1.384 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.396 -8.691 -2.263 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.278 -9.181 -0.264 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.591 -8.633 -0.127 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.023 -9.898 -1.302 1.00 0.00 H new ATOM 396 N ALA A 27 6.595 -5.455 -1.853 1.00 0.00 N ATOM 397 CA ALA A 27 5.713 -4.535 -1.068 1.00 0.00 C ATOM 398 C ALA A 27 4.253 -4.688 -1.509 1.00 0.00 C ATOM 399 O ALA A 27 3.372 -4.906 -0.699 1.00 0.00 O ATOM 400 CB ALA A 27 6.219 -3.128 -1.382 1.00 0.00 C ATOM 0 H ALA A 27 7.332 -4.995 -2.387 1.00 0.00 H new ATOM 0 HA ALA A 27 5.747 -4.752 -0.000 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.619 -2.396 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.262 -3.040 -1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.138 -2.943 -2.453 1.00 0.00 H new ATOM 406 N GLU A 28 3.995 -4.578 -2.788 1.00 0.00 N ATOM 407 CA GLU A 28 2.592 -4.717 -3.292 1.00 0.00 C ATOM 408 C GLU A 28 2.028 -6.091 -2.921 1.00 0.00 C ATOM 409 O GLU A 28 0.899 -6.205 -2.494 1.00 0.00 O ATOM 410 CB GLU A 28 2.692 -4.570 -4.811 1.00 0.00 C ATOM 411 CG GLU A 28 1.370 -4.029 -5.359 1.00 0.00 C ATOM 412 CD GLU A 28 1.346 -4.185 -6.881 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.377 -3.964 -7.495 1.00 0.00 O ATOM 414 OE2 GLU A 28 0.298 -4.523 -7.405 1.00 0.00 O ATOM 0 H GLU A 28 4.696 -4.398 -3.507 1.00 0.00 H new ATOM 0 HA GLU A 28 1.926 -3.972 -2.857 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.508 -3.895 -5.069 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.919 -5.534 -5.266 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.533 -4.567 -4.914 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.254 -2.979 -5.089 1.00 0.00 H new ATOM 421 N LYS A 29 2.807 -7.133 -3.076 1.00 0.00 N ATOM 422 CA LYS A 29 2.310 -8.504 -2.726 1.00 0.00 C ATOM 423 C LYS A 29 1.866 -8.551 -1.259 1.00 0.00 C ATOM 424 O LYS A 29 0.920 -9.232 -0.909 1.00 0.00 O ATOM 425 CB LYS A 29 3.499 -9.437 -2.958 1.00 0.00 C ATOM 426 CG LYS A 29 3.724 -9.610 -4.462 1.00 0.00 C ATOM 427 CD LYS A 29 4.670 -10.789 -4.705 1.00 0.00 C ATOM 428 CE LYS A 29 3.862 -12.086 -4.800 1.00 0.00 C ATOM 429 NZ LYS A 29 3.740 -12.356 -6.259 1.00 0.00 N ATOM 0 H LYS A 29 3.763 -7.096 -3.429 1.00 0.00 H new ATOM 0 HA LYS A 29 1.448 -8.792 -3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.394 -9.027 -2.490 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.312 -10.405 -2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.773 -9.784 -4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.146 -8.698 -4.884 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.234 -10.632 -5.624 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.395 -10.859 -3.894 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.367 -12.905 -4.288 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.882 -11.976 -4.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.198 -13.231 -6.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.249 -11.563 -6.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.688 -12.463 -6.673 1.00 0.00 H new ATOM 443 N VAL A 30 2.541 -7.825 -0.405 1.00 0.00 N ATOM 444 CA VAL A 30 2.166 -7.813 1.041 1.00 0.00 C ATOM 445 C VAL A 30 1.055 -6.784 1.282 1.00 0.00 C ATOM 446 O VAL A 30 0.061 -7.072 1.921 1.00 0.00 O ATOM 447 CB VAL A 30 3.454 -7.420 1.776 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.178 -7.243 3.274 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.500 -8.521 1.585 1.00 0.00 C ATOM 0 H VAL A 30 3.339 -7.238 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 30 1.784 -8.773 1.387 1.00 0.00 H new ATOM 0 HB VAL A 30 3.822 -6.479 1.368 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.100 -6.964 3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.434 -6.460 3.417 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.803 -8.179 3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.417 -8.246 2.106 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.120 -9.459 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.709 -8.644 0.522 1.00 0.00 H new ATOM 459 N PHE A 31 1.223 -5.588 0.777 1.00 0.00 N ATOM 460 CA PHE A 31 0.180 -4.536 0.979 1.00 0.00 C ATOM 461 C PHE A 31 -1.114 -4.932 0.266 1.00 0.00 C ATOM 462 O PHE A 31 -2.199 -4.676 0.753 1.00 0.00 O ATOM 463 CB PHE A 31 0.763 -3.257 0.370 1.00 0.00 C ATOM 464 CG PHE A 31 1.531 -2.483 1.421 1.00 0.00 C ATOM 465 CD1 PHE A 31 0.947 -2.205 2.665 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.829 -2.038 1.146 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.660 -1.485 3.630 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.541 -1.315 2.112 1.00 0.00 C ATOM 469 CZ PHE A 31 2.957 -1.039 3.353 1.00 0.00 C ATOM 0 H PHE A 31 2.035 -5.295 0.235 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.065 -4.401 2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.422 -3.508 -0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.039 -2.639 -0.034 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.055 -2.547 2.879 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.282 -2.252 0.189 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.209 -1.274 4.588 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.542 -0.970 1.898 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.507 -0.482 4.097 1.00 0.00 H new ATOM 479 N LYS A 32 -1.009 -5.562 -0.879 1.00 0.00 N ATOM 480 CA LYS A 32 -2.240 -5.982 -1.613 1.00 0.00 C ATOM 481 C LYS A 32 -3.003 -7.009 -0.776 1.00 0.00 C ATOM 482 O LYS A 32 -4.202 -6.911 -0.598 1.00 0.00 O ATOM 483 CB LYS A 32 -1.752 -6.610 -2.920 1.00 0.00 C ATOM 484 CG LYS A 32 -2.956 -6.971 -3.794 1.00 0.00 C ATOM 485 CD LYS A 32 -2.476 -7.339 -5.200 1.00 0.00 C ATOM 486 CE LYS A 32 -2.112 -6.065 -5.966 1.00 0.00 C ATOM 487 NZ LYS A 32 -1.687 -6.537 -7.314 1.00 0.00 N ATOM 0 H LYS A 32 -0.128 -5.802 -1.334 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.912 -5.146 -1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.101 -5.914 -3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.162 -7.502 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.500 -7.807 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.648 -6.130 -3.843 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.611 -7.999 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.256 -7.885 -5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.964 -5.388 -6.035 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.311 -5.519 -5.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.898 -5.951 -7.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.380 -7.529 -7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.485 -6.461 -7.976 1.00 0.00 H new ATOM 501 N GLN A 33 -2.306 -7.987 -0.248 1.00 0.00 N ATOM 502 CA GLN A 33 -2.978 -9.024 0.598 1.00 0.00 C ATOM 503 C GLN A 33 -3.639 -8.359 1.806 1.00 0.00 C ATOM 504 O GLN A 33 -4.655 -8.807 2.302 1.00 0.00 O ATOM 505 CB GLN A 33 -1.860 -9.970 1.044 1.00 0.00 C ATOM 506 CG GLN A 33 -2.461 -11.138 1.829 1.00 0.00 C ATOM 507 CD GLN A 33 -3.274 -12.024 0.883 1.00 0.00 C ATOM 508 OE1 GLN A 33 -3.011 -12.069 -0.303 1.00 0.00 O ATOM 509 NE2 GLN A 33 -4.258 -12.736 1.360 1.00 0.00 N ATOM 0 H GLN A 33 -1.301 -8.112 -0.366 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.760 -9.557 0.057 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -1.317 -10.343 0.176 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.141 -9.434 1.663 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.668 -11.720 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.098 -10.762 2.630 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.479 -12.699 2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.806 -13.330 0.738 1.00 0.00 H new ATOM 518 N TYR A 34 -3.068 -7.283 2.261 1.00 0.00 N ATOM 519 CA TYR A 34 -3.644 -6.544 3.425 1.00 0.00 C ATOM 520 C TYR A 34 -4.951 -5.865 2.984 1.00 0.00 C ATOM 521 O TYR A 34 -5.986 -6.028 3.601 1.00 0.00 O ATOM 522 CB TYR A 34 -2.546 -5.526 3.815 1.00 0.00 C ATOM 523 CG TYR A 34 -3.122 -4.325 4.537 1.00 0.00 C ATOM 524 CD1 TYR A 34 -3.367 -4.387 5.910 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.409 -3.154 3.824 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.901 -3.277 6.577 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.942 -2.044 4.487 1.00 0.00 C ATOM 528 CZ TYR A 34 -4.188 -2.105 5.865 1.00 0.00 C ATOM 529 OH TYR A 34 -4.714 -1.010 6.521 1.00 0.00 O ATOM 0 H TYR A 34 -2.216 -6.876 1.875 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.900 -7.176 4.275 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.808 -6.014 4.452 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.023 -5.194 2.918 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.145 -5.291 6.458 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.219 -3.108 2.762 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.091 -3.325 7.639 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.164 -1.141 3.938 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.853 -0.281 5.881 1.00 0.00 H new ATOM 539 N ALA A 35 -4.898 -5.109 1.919 1.00 0.00 N ATOM 540 CA ALA A 35 -6.125 -4.414 1.425 1.00 0.00 C ATOM 541 C ALA A 35 -7.168 -5.443 0.981 1.00 0.00 C ATOM 542 O ALA A 35 -8.352 -5.269 1.195 1.00 0.00 O ATOM 543 CB ALA A 35 -5.661 -3.574 0.234 1.00 0.00 C ATOM 0 H ALA A 35 -4.056 -4.942 1.368 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.588 -3.799 2.197 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.511 -3.033 -0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.904 -2.862 0.564 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.237 -4.227 -0.529 1.00 0.00 H new ATOM 549 N ASN A 36 -6.735 -6.514 0.360 1.00 0.00 N ATOM 550 CA ASN A 36 -7.694 -7.561 -0.105 1.00 0.00 C ATOM 551 C ASN A 36 -8.524 -8.091 1.070 1.00 0.00 C ATOM 552 O ASN A 36 -9.729 -8.227 0.976 1.00 0.00 O ATOM 553 CB ASN A 36 -6.828 -8.677 -0.693 1.00 0.00 C ATOM 554 CG ASN A 36 -7.603 -9.394 -1.799 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.843 -8.834 -2.850 1.00 0.00 O ATOM 556 ND2 ASN A 36 -8.009 -10.619 -1.605 1.00 0.00 N ATOM 0 H ASN A 36 -5.755 -6.707 0.155 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.398 -7.166 -0.837 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.903 -8.262 -1.093 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.549 -9.385 0.088 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.528 -11.106 -2.336 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.808 -11.089 -0.723 1.00 0.00 H new ATOM 563 N ASP A 37 -7.884 -8.387 2.173 1.00 0.00 N ATOM 564 CA ASP A 37 -8.629 -8.906 3.360 1.00 0.00 C ATOM 565 C ASP A 37 -9.511 -7.802 3.949 1.00 0.00 C ATOM 566 O ASP A 37 -10.688 -7.997 4.188 1.00 0.00 O ATOM 567 CB ASP A 37 -7.553 -9.325 4.364 1.00 0.00 C ATOM 568 CG ASP A 37 -7.275 -10.823 4.222 1.00 0.00 C ATOM 569 OD1 ASP A 37 -8.231 -11.579 4.163 1.00 0.00 O ATOM 570 OD2 ASP A 37 -6.112 -11.188 4.175 1.00 0.00 O ATOM 0 H ASP A 37 -6.877 -8.292 2.303 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.284 -9.738 3.102 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.639 -8.757 4.191 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.881 -9.100 5.379 1.00 0.00 H new ATOM 575 N ASN A 38 -8.946 -6.643 4.181 1.00 0.00 N ATOM 576 CA ASN A 38 -9.745 -5.515 4.754 1.00 0.00 C ATOM 577 C ASN A 38 -10.867 -5.124 3.789 1.00 0.00 C ATOM 578 O ASN A 38 -11.991 -4.889 4.193 1.00 0.00 O ATOM 579 CB ASN A 38 -8.755 -4.360 4.919 1.00 0.00 C ATOM 580 CG ASN A 38 -8.112 -4.430 6.305 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.780 -4.267 7.307 1.00 0.00 O ATOM 582 ND2 ASN A 38 -6.832 -4.666 6.405 1.00 0.00 N ATOM 0 H ASN A 38 -7.966 -6.429 3.998 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.213 -5.783 5.701 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -7.987 -4.413 4.147 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.268 -3.407 4.793 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.392 -4.714 7.324 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.271 -4.803 5.564 1.00 0.00 H new ATOM 589 N GLY A 39 -10.568 -5.055 2.516 1.00 0.00 N ATOM 590 CA GLY A 39 -11.609 -4.683 1.514 1.00 0.00 C ATOM 591 C GLY A 39 -11.241 -3.353 0.852 1.00 0.00 C ATOM 592 O GLY A 39 -12.064 -2.464 0.736 1.00 0.00 O ATOM 0 H GLY A 39 -9.643 -5.241 2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.695 -5.464 0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.581 -4.601 2.000 1.00 0.00 H new ATOM 596 N ILE A 40 -10.014 -3.212 0.415 1.00 0.00 N ATOM 597 CA ILE A 40 -9.595 -1.938 -0.244 1.00 0.00 C ATOM 598 C ILE A 40 -9.147 -2.204 -1.685 1.00 0.00 C ATOM 599 O ILE A 40 -7.972 -2.167 -1.997 1.00 0.00 O ATOM 600 CB ILE A 40 -8.433 -1.405 0.604 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.939 -1.124 2.024 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.889 -0.106 -0.010 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.774 -0.692 2.918 1.00 0.00 C ATOM 0 H ILE A 40 -9.286 -3.923 0.486 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.411 -1.218 -0.301 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.635 -2.147 0.633 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.699 -0.343 2.000 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.412 -2.017 2.434 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.064 0.266 0.598 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.534 -0.302 -1.022 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.682 0.641 -0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -8.142 -0.494 3.925 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.029 -1.486 2.954 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.321 0.213 2.513 1.00 0.00 H new ATOM 615 N ASP A 41 -10.084 -2.448 -2.566 1.00 0.00 N ATOM 616 CA ASP A 41 -9.733 -2.691 -3.997 1.00 0.00 C ATOM 617 C ASP A 41 -9.921 -1.391 -4.783 1.00 0.00 C ATOM 618 O ASP A 41 -10.409 -1.385 -5.897 1.00 0.00 O ATOM 619 CB ASP A 41 -10.718 -3.760 -4.474 1.00 0.00 C ATOM 620 CG ASP A 41 -10.152 -4.466 -5.708 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.264 -5.286 -5.542 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.616 -4.175 -6.798 1.00 0.00 O ATOM 0 H ASP A 41 -11.081 -2.489 -2.354 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.701 -3.014 -4.134 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -10.898 -4.484 -3.679 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.679 -3.303 -4.713 1.00 0.00 H new ATOM 627 N GLY A 42 -9.546 -0.288 -4.189 1.00 0.00 N ATOM 628 CA GLY A 42 -9.701 1.033 -4.857 1.00 0.00 C ATOM 629 C GLY A 42 -8.803 1.117 -6.087 1.00 0.00 C ATOM 630 O GLY A 42 -8.679 0.176 -6.848 1.00 0.00 O ATOM 0 H GLY A 42 -9.134 -0.249 -3.257 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.741 1.180 -5.148 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.449 1.832 -4.160 1.00 0.00 H new ATOM 634 N GLU A 43 -8.169 2.245 -6.273 1.00 0.00 N ATOM 635 CA GLU A 43 -7.264 2.424 -7.432 1.00 0.00 C ATOM 636 C GLU A 43 -5.832 2.538 -6.927 1.00 0.00 C ATOM 637 O GLU A 43 -5.479 3.483 -6.245 1.00 0.00 O ATOM 638 CB GLU A 43 -7.713 3.722 -8.107 1.00 0.00 C ATOM 639 CG GLU A 43 -9.030 3.487 -8.849 1.00 0.00 C ATOM 640 CD GLU A 43 -9.730 4.828 -9.078 1.00 0.00 C ATOM 641 OE1 GLU A 43 -9.044 5.787 -9.390 1.00 0.00 O ATOM 642 OE2 GLU A 43 -10.941 4.874 -8.936 1.00 0.00 O ATOM 0 H GLU A 43 -8.245 3.057 -5.660 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.302 1.589 -8.132 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.839 4.507 -7.361 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.948 4.065 -8.804 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.840 2.996 -9.803 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.672 2.823 -8.271 1.00 0.00 H new ATOM 649 N TRP A 44 -5.019 1.564 -7.225 1.00 0.00 N ATOM 650 CA TRP A 44 -3.623 1.583 -6.731 1.00 0.00 C ATOM 651 C TRP A 44 -2.709 2.436 -7.600 1.00 0.00 C ATOM 652 O TRP A 44 -2.820 2.480 -8.810 1.00 0.00 O ATOM 653 CB TRP A 44 -3.177 0.127 -6.741 1.00 0.00 C ATOM 654 CG TRP A 44 -3.753 -0.538 -5.541 1.00 0.00 C ATOM 655 CD1 TRP A 44 -5.060 -0.844 -5.381 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.077 -0.957 -4.325 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.228 -1.433 -4.141 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.034 -1.523 -3.453 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.738 -0.904 -3.898 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.676 -2.016 -2.201 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.374 -1.402 -2.637 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.342 -1.956 -1.790 1.00 0.00 C ATOM 0 H TRP A 44 -5.267 0.753 -7.793 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.569 2.029 -5.738 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.515 -0.369 -7.651 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.089 0.061 -6.728 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -5.843 -0.659 -6.102 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.124 -1.761 -3.779 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.985 -0.478 -4.544 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.426 -2.443 -1.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.343 -1.358 -2.319 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.058 -2.336 -0.820 1.00 0.00 H new ATOM 673 N THR A 45 -1.787 3.096 -6.963 1.00 0.00 N ATOM 674 CA THR A 45 -0.808 3.949 -7.679 1.00 0.00 C ATOM 675 C THR A 45 0.439 4.063 -6.809 1.00 0.00 C ATOM 676 O THR A 45 0.353 4.307 -5.619 1.00 0.00 O ATOM 677 CB THR A 45 -1.479 5.310 -7.853 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.220 5.629 -6.683 1.00 0.00 O ATOM 679 CG2 THR A 45 -2.419 5.268 -9.059 1.00 0.00 C ATOM 0 H THR A 45 -1.670 3.078 -5.950 1.00 0.00 H new ATOM 0 HA THR A 45 -0.517 3.546 -8.649 1.00 0.00 H new ATOM 0 HB THR A 45 -0.716 6.071 -8.016 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.649 6.503 -6.795 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.897 6.240 -9.182 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.849 5.028 -9.956 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.182 4.506 -8.899 1.00 0.00 H new ATOM 687 N TYR A 46 1.588 3.858 -7.382 1.00 0.00 N ATOM 688 CA TYR A 46 2.845 3.917 -6.584 1.00 0.00 C ATOM 689 C TYR A 46 3.563 5.253 -6.821 1.00 0.00 C ATOM 690 O TYR A 46 3.801 5.652 -7.946 1.00 0.00 O ATOM 691 CB TYR A 46 3.661 2.718 -7.104 1.00 0.00 C ATOM 692 CG TYR A 46 5.108 2.783 -6.653 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.472 2.360 -5.368 1.00 0.00 C ATOM 694 CD2 TYR A 46 6.087 3.253 -7.536 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.809 2.408 -4.969 1.00 0.00 C ATOM 696 CE2 TYR A 46 7.427 3.298 -7.137 1.00 0.00 C ATOM 697 CZ TYR A 46 7.789 2.876 -5.854 1.00 0.00 C ATOM 698 OH TYR A 46 9.112 2.919 -5.464 1.00 0.00 O ATOM 0 H TYR A 46 1.714 3.651 -8.373 1.00 0.00 H new ATOM 0 HA TYR A 46 2.684 3.862 -5.507 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.211 1.791 -6.749 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.620 2.696 -8.193 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.718 1.997 -4.686 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.808 3.581 -8.526 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.088 2.084 -3.977 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.182 3.659 -7.820 1.00 0.00 H new ATOM 0 HH TYR A 46 9.658 3.268 -6.199 1.00 0.00 H new ATOM 708 N ASP A 47 3.912 5.937 -5.761 1.00 0.00 N ATOM 709 CA ASP A 47 4.620 7.242 -5.901 1.00 0.00 C ATOM 710 C ASP A 47 6.122 7.045 -5.682 1.00 0.00 C ATOM 711 O ASP A 47 6.577 6.872 -4.566 1.00 0.00 O ATOM 712 CB ASP A 47 4.030 8.133 -4.807 1.00 0.00 C ATOM 713 CG ASP A 47 3.912 9.568 -5.324 1.00 0.00 C ATOM 714 OD1 ASP A 47 4.933 10.135 -5.677 1.00 0.00 O ATOM 715 OD2 ASP A 47 2.804 10.076 -5.358 1.00 0.00 O ATOM 0 H ASP A 47 3.735 5.644 -4.800 1.00 0.00 H new ATOM 0 HA ASP A 47 4.494 7.680 -6.891 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.050 7.761 -4.510 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.663 8.106 -3.920 1.00 0.00 H new ATOM 720 N ASP A 48 6.891 7.062 -6.741 1.00 0.00 N ATOM 721 CA ASP A 48 8.369 6.870 -6.607 1.00 0.00 C ATOM 722 C ASP A 48 9.001 8.023 -5.814 1.00 0.00 C ATOM 723 O ASP A 48 10.080 7.888 -5.269 1.00 0.00 O ATOM 724 CB ASP A 48 8.905 6.842 -8.044 1.00 0.00 C ATOM 725 CG ASP A 48 8.561 8.155 -8.757 1.00 0.00 C ATOM 726 OD1 ASP A 48 7.383 8.434 -8.907 1.00 0.00 O ATOM 727 OD2 ASP A 48 9.483 8.856 -9.141 1.00 0.00 O ATOM 0 H ASP A 48 6.559 7.201 -7.695 1.00 0.00 H new ATOM 0 HA ASP A 48 8.610 5.955 -6.065 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.985 6.695 -8.035 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.473 6.000 -8.586 1.00 0.00 H new ATOM 732 N ALA A 49 8.341 9.157 -5.749 1.00 0.00 N ATOM 733 CA ALA A 49 8.903 10.324 -4.999 1.00 0.00 C ATOM 734 C ALA A 49 9.272 9.923 -3.565 1.00 0.00 C ATOM 735 O ALA A 49 10.273 10.361 -3.029 1.00 0.00 O ATOM 736 CB ALA A 49 7.788 11.372 -4.989 1.00 0.00 C ATOM 0 H ALA A 49 7.434 9.323 -6.185 1.00 0.00 H new ATOM 0 HA ALA A 49 9.814 10.700 -5.464 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.127 12.259 -4.455 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.532 11.641 -6.014 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.909 10.963 -4.491 1.00 0.00 H new ATOM 742 N THR A 50 8.470 9.094 -2.947 1.00 0.00 N ATOM 743 CA THR A 50 8.767 8.658 -1.549 1.00 0.00 C ATOM 744 C THR A 50 8.277 7.223 -1.315 1.00 0.00 C ATOM 745 O THR A 50 8.073 6.807 -0.191 1.00 0.00 O ATOM 746 CB THR A 50 8.000 9.639 -0.659 1.00 0.00 C ATOM 747 OG1 THR A 50 6.618 9.588 -0.983 1.00 0.00 O ATOM 748 CG2 THR A 50 8.528 11.056 -0.887 1.00 0.00 C ATOM 0 H THR A 50 7.621 8.699 -3.351 1.00 0.00 H new ATOM 0 HA THR A 50 9.836 8.661 -1.337 1.00 0.00 H new ATOM 0 HB THR A 50 8.138 9.366 0.387 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.125 10.214 -0.413 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.982 11.754 -0.253 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.589 11.094 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.391 11.332 -1.933 1.00 0.00 H new ATOM 756 N LYS A 51 8.092 6.458 -2.369 1.00 0.00 N ATOM 757 CA LYS A 51 7.619 5.041 -2.218 1.00 0.00 C ATOM 758 C LYS A 51 6.379 4.965 -1.319 1.00 0.00 C ATOM 759 O LYS A 51 6.486 4.832 -0.113 1.00 0.00 O ATOM 760 CB LYS A 51 8.794 4.291 -1.576 1.00 0.00 C ATOM 761 CG LYS A 51 9.389 3.310 -2.586 1.00 0.00 C ATOM 762 CD LYS A 51 10.556 3.977 -3.319 1.00 0.00 C ATOM 763 CE LYS A 51 11.611 2.925 -3.670 1.00 0.00 C ATOM 764 NZ LYS A 51 12.642 3.044 -2.601 1.00 0.00 N ATOM 0 H LYS A 51 8.249 6.756 -3.332 1.00 0.00 H new ATOM 0 HA LYS A 51 7.330 4.611 -3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.556 4.999 -1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.456 3.755 -0.689 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.733 2.410 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.626 3.000 -3.300 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.198 4.464 -4.226 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.996 4.753 -2.693 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.179 1.925 -3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 51 12.040 3.109 -4.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.401 2.354 -2.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 13.040 4.005 -2.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.206 2.857 -1.676 1.00 0.00 H new ATOM 778 N THR A 52 5.208 5.047 -1.897 1.00 0.00 N ATOM 779 CA THR A 52 3.966 4.979 -1.073 1.00 0.00 C ATOM 780 C THR A 52 2.784 4.487 -1.914 1.00 0.00 C ATOM 781 O THR A 52 2.217 5.230 -2.692 1.00 0.00 O ATOM 782 CB THR A 52 3.735 6.418 -0.601 1.00 0.00 C ATOM 783 OG1 THR A 52 4.864 6.855 0.142 1.00 0.00 O ATOM 784 CG2 THR A 52 2.486 6.484 0.283 1.00 0.00 C ATOM 0 H THR A 52 5.059 5.158 -2.900 1.00 0.00 H new ATOM 0 HA THR A 52 4.060 4.282 -0.240 1.00 0.00 H new ATOM 0 HB THR A 52 3.593 7.063 -1.468 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.375 6.077 0.448 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.329 7.510 0.615 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.619 6.150 -0.287 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.620 5.839 1.151 1.00 0.00 H new ATOM 792 N PHE A 53 2.397 3.244 -1.748 1.00 0.00 N ATOM 793 CA PHE A 53 1.232 2.708 -2.523 1.00 0.00 C ATOM 794 C PHE A 53 -0.015 3.522 -2.171 1.00 0.00 C ATOM 795 O PHE A 53 -0.275 3.784 -1.012 1.00 0.00 O ATOM 796 CB PHE A 53 1.072 1.256 -2.067 1.00 0.00 C ATOM 797 CG PHE A 53 2.223 0.431 -2.589 1.00 0.00 C ATOM 798 CD1 PHE A 53 2.146 -0.154 -3.858 1.00 0.00 C ATOM 799 CD2 PHE A 53 3.366 0.248 -1.801 1.00 0.00 C ATOM 800 CE1 PHE A 53 3.211 -0.923 -4.340 1.00 0.00 C ATOM 801 CE2 PHE A 53 4.432 -0.521 -2.284 1.00 0.00 C ATOM 802 CZ PHE A 53 4.354 -1.107 -3.553 1.00 0.00 C ATOM 0 H PHE A 53 2.836 2.579 -1.111 1.00 0.00 H new ATOM 0 HA PHE A 53 1.378 2.769 -3.601 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.041 1.208 -0.979 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.127 0.852 -2.431 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.264 -0.012 -4.465 1.00 0.00 H new ATOM 0 HD2 PHE A 53 3.425 0.699 -0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.151 -1.375 -5.319 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.314 -0.662 -1.677 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.176 -1.701 -3.925 1.00 0.00 H new ATOM 812 N THR A 54 -0.764 3.958 -3.151 1.00 0.00 N ATOM 813 CA THR A 54 -1.966 4.794 -2.834 1.00 0.00 C ATOM 814 C THR A 54 -3.276 4.200 -3.380 1.00 0.00 C ATOM 815 O THR A 54 -3.618 4.398 -4.531 1.00 0.00 O ATOM 816 CB THR A 54 -1.674 6.142 -3.500 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.427 6.637 -3.031 1.00 0.00 O ATOM 818 CG2 THR A 54 -2.781 7.143 -3.159 1.00 0.00 C ATOM 0 H THR A 54 -0.602 3.777 -4.142 1.00 0.00 H new ATOM 0 HA THR A 54 -2.118 4.863 -1.757 1.00 0.00 H new ATOM 0 HB THR A 54 -1.634 6.008 -4.581 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.236 7.499 -3.457 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.566 8.099 -3.636 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.738 6.764 -3.519 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.828 7.279 -2.079 1.00 0.00 H new ATOM 826 N VAL A 55 -4.037 3.518 -2.546 1.00 0.00 N ATOM 827 CA VAL A 55 -5.347 2.972 -3.003 1.00 0.00 C ATOM 828 C VAL A 55 -6.478 3.861 -2.466 1.00 0.00 C ATOM 829 O VAL A 55 -6.269 4.685 -1.594 1.00 0.00 O ATOM 830 CB VAL A 55 -5.470 1.535 -2.458 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.582 1.537 -0.936 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.727 0.885 -3.039 1.00 0.00 C ATOM 0 H VAL A 55 -3.801 3.321 -1.573 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.414 2.958 -4.091 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.578 0.979 -2.747 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.668 0.512 -0.576 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.693 1.999 -0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.465 2.101 -0.637 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.820 -0.132 -2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.604 1.464 -2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.654 0.859 -4.126 1.00 0.00 H new ATOM 842 N THR A 56 -7.664 3.694 -2.979 1.00 0.00 N ATOM 843 CA THR A 56 -8.817 4.519 -2.521 1.00 0.00 C ATOM 844 C THR A 56 -10.132 3.830 -2.904 1.00 0.00 C ATOM 845 O THR A 56 -10.484 3.757 -4.068 1.00 0.00 O ATOM 846 CB THR A 56 -8.655 5.835 -3.283 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.428 6.446 -2.909 1.00 0.00 O ATOM 848 CG2 THR A 56 -9.816 6.786 -2.965 1.00 0.00 C ATOM 0 H THR A 56 -7.887 3.013 -3.705 1.00 0.00 H new ATOM 0 HA THR A 56 -8.840 4.665 -1.441 1.00 0.00 H new ATOM 0 HB THR A 56 -8.656 5.626 -4.353 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.063 5.992 -2.121 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.685 7.717 -3.516 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.758 6.321 -3.257 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.832 6.996 -1.896 1.00 0.00 H new ATOM 856 N GLU A 57 -10.855 3.326 -1.936 1.00 0.00 N ATOM 857 CA GLU A 57 -12.147 2.640 -2.239 1.00 0.00 C ATOM 858 C GLU A 57 -13.263 3.671 -2.429 1.00 0.00 C ATOM 859 O GLU A 57 -13.289 4.632 -1.678 1.00 0.00 O ATOM 860 CB GLU A 57 -12.431 1.763 -1.018 1.00 0.00 C ATOM 861 CG GLU A 57 -13.367 0.621 -1.417 1.00 0.00 C ATOM 862 CD GLU A 57 -14.821 1.068 -1.251 1.00 0.00 C ATOM 863 OE1 GLU A 57 -15.179 1.454 -0.151 1.00 0.00 O ATOM 864 OE2 GLU A 57 -15.551 1.017 -2.227 1.00 0.00 O ATOM 865 OXT GLU A 57 -14.071 3.482 -3.324 1.00 0.00 O ATOM 0 H GLU A 57 -10.606 3.360 -0.948 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.095 2.054 -3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -11.499 1.361 -0.621 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -12.884 2.359 -0.226 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -13.181 0.329 -2.451 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -13.172 -0.255 -0.799 1.00 0.00 H new TER 872 GLU A 57