USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 437 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 ASN :FLIP amide:sc= 0.986 F(o=-0.17,f=1.3) USER MOD Set 1.2: A 56 THR OG1 : rot -89:sc= 0.315 USER MOD Set 2.1: A 50 THR OG1 : rot 180:sc= 0.164 USER MOD Set 2.2: A 52 THR OG1 : rot 99:sc= -0.16 USER MOD Set 3.1: A 45 THR OG1 : rot -0:sc= -0.152! USER MOD Set 3.2: A 54 THR OG1 : rot 151:sc= 0.427 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 176:sc= -0.0351 (180deg=-0.0376) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0344 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -120:sc= -0.161 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -18:sc= 1.46 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 150:sc= 1.01 (180deg=-0.0396) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 TYR OH : rot 165:sc= -0.976 USER MOD Single : A 36 ASN : amide:sc= -0.469 X(o=-0.47,f=0) USER MOD Single : A 38 ASN : amide:sc= -0.0132 X(o=-0.013,f=-0.22) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.256 USER MOD Single : A 51 LYS NZ :NH3+ -136:sc= -0.0028 (180deg=-0.122) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.016 -12.869 9.040 1.00 0.00 N ATOM 2 CA MET A 1 -1.326 -13.561 7.912 1.00 0.00 C ATOM 3 C MET A 1 -1.507 -12.786 6.596 1.00 0.00 C ATOM 4 O MET A 1 -1.028 -13.205 5.559 1.00 0.00 O ATOM 5 CB MET A 1 -1.999 -14.935 7.820 1.00 0.00 C ATOM 6 CG MET A 1 -1.078 -16.003 8.414 1.00 0.00 C ATOM 7 SD MET A 1 0.293 -16.316 7.275 1.00 0.00 S ATOM 8 CE MET A 1 0.918 -17.812 8.078 1.00 0.00 C ATOM 0 H1 MET A 1 -1.936 -13.446 9.902 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.573 -11.942 9.202 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.020 -12.736 8.804 1.00 0.00 H new ATOM 0 HA MET A 1 -0.252 -13.636 8.081 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.949 -14.922 8.355 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.223 -15.172 6.780 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.695 -15.672 9.379 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.636 -16.923 8.590 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.783 -18.185 7.530 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.209 -17.580 9.102 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.138 -18.574 8.086 1.00 0.00 H new ATOM 20 N THR A 2 -2.190 -11.663 6.623 1.00 0.00 N ATOM 21 CA THR A 2 -2.391 -10.877 5.369 1.00 0.00 C ATOM 22 C THR A 2 -1.485 -9.643 5.367 1.00 0.00 C ATOM 23 O THR A 2 -1.891 -8.568 4.968 1.00 0.00 O ATOM 24 CB THR A 2 -3.862 -10.458 5.391 1.00 0.00 C ATOM 25 OG1 THR A 2 -4.679 -11.611 5.529 1.00 0.00 O ATOM 26 CG2 THR A 2 -4.208 -9.735 4.088 1.00 0.00 C ATOM 0 H THR A 2 -2.614 -11.261 7.459 1.00 0.00 H new ATOM 0 HA THR A 2 -2.145 -11.455 4.478 1.00 0.00 H new ATOM 0 HB THR A 2 -4.037 -9.787 6.232 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.622 -11.344 5.545 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.256 -9.437 4.105 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.581 -8.850 3.985 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.034 -10.403 3.244 1.00 0.00 H new ATOM 34 N THR A 3 -0.260 -9.793 5.807 1.00 0.00 N ATOM 35 CA THR A 3 0.676 -8.628 5.828 1.00 0.00 C ATOM 36 C THR A 3 0.937 -8.138 4.402 1.00 0.00 C ATOM 37 O THR A 3 1.900 -8.530 3.770 1.00 0.00 O ATOM 38 CB THR A 3 1.968 -9.151 6.458 1.00 0.00 C ATOM 39 OG1 THR A 3 1.654 -9.946 7.592 1.00 0.00 O ATOM 40 CG2 THR A 3 2.840 -7.968 6.884 1.00 0.00 C ATOM 0 H THR A 3 0.131 -10.670 6.152 1.00 0.00 H new ATOM 0 HA THR A 3 0.268 -7.787 6.389 1.00 0.00 H new ATOM 0 HB THR A 3 2.509 -9.757 5.732 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.482 -10.283 7.995 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.761 -8.338 7.333 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.080 -7.360 6.012 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.300 -7.361 7.611 1.00 0.00 H new ATOM 48 N PHE A 4 0.086 -7.284 3.897 1.00 0.00 N ATOM 49 CA PHE A 4 0.279 -6.759 2.512 1.00 0.00 C ATOM 50 C PHE A 4 1.471 -5.803 2.486 1.00 0.00 C ATOM 51 O PHE A 4 1.675 -5.034 3.405 1.00 0.00 O ATOM 52 CB PHE A 4 -1.018 -6.015 2.179 1.00 0.00 C ATOM 53 CG PHE A 4 -1.956 -6.943 1.447 1.00 0.00 C ATOM 54 CD1 PHE A 4 -1.695 -7.293 0.118 1.00 0.00 C ATOM 55 CD2 PHE A 4 -3.086 -7.456 2.097 1.00 0.00 C ATOM 56 CE1 PHE A 4 -2.561 -8.156 -0.563 1.00 0.00 C ATOM 57 CE2 PHE A 4 -3.953 -8.318 1.414 1.00 0.00 C ATOM 58 CZ PHE A 4 -3.690 -8.668 0.086 1.00 0.00 C ATOM 0 H PHE A 4 -0.736 -6.927 4.384 1.00 0.00 H new ATOM 0 HA PHE A 4 0.483 -7.550 1.791 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -1.488 -5.653 3.094 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.801 -5.141 1.565 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.824 -6.897 -0.383 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.288 -7.187 3.123 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.358 -8.427 -1.589 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.825 -8.713 1.913 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.359 -9.334 -0.439 1.00 0.00 H new ATOM 68 N LYS A 5 2.262 -5.853 1.445 1.00 0.00 N ATOM 69 CA LYS A 5 3.448 -4.950 1.362 1.00 0.00 C ATOM 70 C LYS A 5 3.182 -3.812 0.375 1.00 0.00 C ATOM 71 O LYS A 5 2.225 -3.843 -0.376 1.00 0.00 O ATOM 72 CB LYS A 5 4.589 -5.837 0.862 1.00 0.00 C ATOM 73 CG LYS A 5 5.052 -6.761 1.992 1.00 0.00 C ATOM 74 CD LYS A 5 5.444 -8.121 1.409 1.00 0.00 C ATOM 75 CE LYS A 5 4.242 -9.067 1.470 1.00 0.00 C ATOM 76 NZ LYS A 5 4.826 -10.435 1.383 1.00 0.00 N ATOM 0 H LYS A 5 2.138 -6.480 0.650 1.00 0.00 H new ATOM 0 HA LYS A 5 3.681 -4.488 2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.257 -6.428 0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.420 -5.220 0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.901 -6.318 2.514 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.255 -6.884 2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.777 -8.004 0.378 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.280 -8.541 1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.682 -8.935 2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.550 -8.880 0.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.063 -11.141 1.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.348 -10.534 0.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.475 -10.587 2.181 1.00 0.00 H new ATOM 90 N LEU A 6 4.025 -2.811 0.372 1.00 0.00 N ATOM 91 CA LEU A 6 3.830 -1.666 -0.563 1.00 0.00 C ATOM 92 C LEU A 6 5.182 -1.183 -1.092 1.00 0.00 C ATOM 93 O LEU A 6 5.924 -0.516 -0.396 1.00 0.00 O ATOM 94 CB LEU A 6 3.156 -0.575 0.281 1.00 0.00 C ATOM 95 CG LEU A 6 2.939 0.692 -0.561 1.00 0.00 C ATOM 96 CD1 LEU A 6 1.740 0.497 -1.485 1.00 0.00 C ATOM 97 CD2 LEU A 6 2.673 1.883 0.362 1.00 0.00 C ATOM 0 H LEU A 6 4.842 -2.739 0.979 1.00 0.00 H new ATOM 0 HA LEU A 6 3.229 -1.936 -1.431 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.200 -0.937 0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.774 -0.342 1.148 1.00 0.00 H new ATOM 0 HG LEU A 6 3.832 0.882 -1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.589 1.397 -2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.925 -0.349 -2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.849 0.303 -0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.519 2.780 -0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.782 1.689 0.959 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.528 2.030 1.022 1.00 0.00 H new ATOM 109 N ILE A 7 5.490 -1.488 -2.327 1.00 0.00 N ATOM 110 CA ILE A 7 6.773 -1.014 -2.913 1.00 0.00 C ATOM 111 C ILE A 7 6.598 0.456 -3.258 1.00 0.00 C ATOM 112 O ILE A 7 5.840 0.800 -4.147 1.00 0.00 O ATOM 113 CB ILE A 7 6.986 -1.854 -4.176 1.00 0.00 C ATOM 114 CG1 ILE A 7 7.123 -3.328 -3.790 1.00 0.00 C ATOM 115 CG2 ILE A 7 8.264 -1.398 -4.888 1.00 0.00 C ATOM 116 CD1 ILE A 7 6.891 -4.202 -5.025 1.00 0.00 C ATOM 0 H ILE A 7 4.907 -2.045 -2.952 1.00 0.00 H new ATOM 0 HA ILE A 7 7.627 -1.116 -2.243 1.00 0.00 H new ATOM 0 HB ILE A 7 6.133 -1.726 -4.842 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.115 -3.517 -3.379 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.402 -3.580 -3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.414 -1.997 -5.786 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.172 -0.347 -5.164 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.117 -1.525 -4.221 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.988 -5.252 -4.751 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.890 -4.020 -5.416 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.629 -3.956 -5.788 1.00 0.00 H new ATOM 128 N ILE A 8 7.262 1.328 -2.550 1.00 0.00 N ATOM 129 CA ILE A 8 7.088 2.779 -2.838 1.00 0.00 C ATOM 130 C ILE A 8 8.012 3.194 -3.985 1.00 0.00 C ATOM 131 O ILE A 8 9.221 3.195 -3.846 1.00 0.00 O ATOM 132 CB ILE A 8 7.464 3.559 -1.571 1.00 0.00 C ATOM 133 CG1 ILE A 8 6.869 2.912 -0.289 1.00 0.00 C ATOM 134 CG2 ILE A 8 6.945 4.994 -1.729 1.00 0.00 C ATOM 135 CD1 ILE A 8 5.360 3.157 -0.174 1.00 0.00 C ATOM 0 H ILE A 8 7.909 1.103 -1.794 1.00 0.00 H new ATOM 0 HA ILE A 8 6.057 2.987 -3.126 1.00 0.00 H new ATOM 0 HB ILE A 8 8.548 3.547 -1.455 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.063 1.839 -0.300 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.371 3.318 0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 8 7.199 5.573 -0.841 1.00 0.00 H new ATOM 0 HG22 ILE A 8 7.405 5.453 -2.604 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.862 4.978 -1.854 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.984 2.689 0.735 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.167 4.229 -0.136 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.855 2.728 -1.039 1.00 0.00 H new ATOM 147 N ASN A 9 7.454 3.550 -5.113 1.00 0.00 N ATOM 148 CA ASN A 9 8.299 3.973 -6.269 1.00 0.00 C ATOM 149 C ASN A 9 8.379 5.502 -6.330 1.00 0.00 C ATOM 150 O ASN A 9 7.508 6.195 -5.838 1.00 0.00 O ATOM 151 CB ASN A 9 7.586 3.416 -7.503 1.00 0.00 C ATOM 152 CG ASN A 9 8.441 3.665 -8.746 1.00 0.00 C ATOM 153 OD1 ASN A 9 8.079 4.586 -9.597 1.00 0.00 O flip ATOM 154 ND2 ASN A 9 9.448 3.016 -8.946 1.00 0.00 N flip ATOM 0 H ASN A 9 6.448 3.566 -5.284 1.00 0.00 H new ATOM 0 HA ASN A 9 9.323 3.607 -6.194 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.407 2.348 -7.381 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.612 3.891 -7.618 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.731 2.296 -8.281 1.00 0.00 H new ATOM 0 HD22 ASN A 9 10.010 3.191 -9.779 1.00 0.00 H new ATOM 161 N GLY A 10 9.418 6.032 -6.928 1.00 0.00 N ATOM 162 CA GLY A 10 9.558 7.517 -7.023 1.00 0.00 C ATOM 163 C GLY A 10 10.760 7.980 -6.195 1.00 0.00 C ATOM 164 O GLY A 10 11.803 7.352 -6.197 1.00 0.00 O ATOM 0 H GLY A 10 10.176 5.499 -7.355 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.686 7.813 -8.064 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.650 8.001 -6.664 1.00 0.00 H new ATOM 168 N LYS A 11 10.621 9.075 -5.489 1.00 0.00 N ATOM 169 CA LYS A 11 11.753 9.589 -4.657 1.00 0.00 C ATOM 170 C LYS A 11 11.282 9.864 -3.224 1.00 0.00 C ATOM 171 O LYS A 11 11.810 10.722 -2.542 1.00 0.00 O ATOM 172 CB LYS A 11 12.203 10.887 -5.341 1.00 0.00 C ATOM 173 CG LYS A 11 11.033 11.875 -5.421 1.00 0.00 C ATOM 174 CD LYS A 11 11.576 13.296 -5.582 1.00 0.00 C ATOM 175 CE LYS A 11 11.760 13.935 -4.202 1.00 0.00 C ATOM 176 NZ LYS A 11 12.756 15.022 -4.412 1.00 0.00 N ATOM 0 H LYS A 11 9.770 9.636 -5.453 1.00 0.00 H new ATOM 0 HA LYS A 11 12.568 8.868 -4.586 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.028 11.333 -4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.574 10.669 -6.342 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.387 11.623 -6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.423 11.807 -4.520 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.527 13.275 -6.114 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.889 13.893 -6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.818 14.330 -3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.118 13.207 -3.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.935 15.508 -3.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.644 14.615 -4.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.385 15.704 -5.105 1.00 0.00 H new ATOM 190 N THR A 12 10.293 9.140 -2.770 1.00 0.00 N ATOM 191 CA THR A 12 9.775 9.343 -1.383 1.00 0.00 C ATOM 192 C THR A 12 9.547 7.991 -0.710 1.00 0.00 C ATOM 193 O THR A 12 9.161 7.036 -1.349 1.00 0.00 O ATOM 194 CB THR A 12 8.449 10.086 -1.559 1.00 0.00 C ATOM 195 OG1 THR A 12 7.672 9.436 -2.556 1.00 0.00 O ATOM 196 CG2 THR A 12 8.723 11.530 -1.985 1.00 0.00 C ATOM 0 H THR A 12 9.818 8.412 -3.303 1.00 0.00 H new ATOM 0 HA THR A 12 10.471 9.900 -0.756 1.00 0.00 H new ATOM 0 HB THR A 12 7.904 10.085 -0.615 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.490 10.061 -3.288 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.778 12.058 -2.110 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.319 12.028 -1.220 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.268 11.534 -2.929 1.00 0.00 H new ATOM 204 N LEU A 13 9.778 7.911 0.580 1.00 0.00 N ATOM 205 CA LEU A 13 9.582 6.624 1.336 1.00 0.00 C ATOM 206 C LEU A 13 10.498 5.518 0.794 1.00 0.00 C ATOM 207 O LEU A 13 11.502 5.187 1.394 1.00 0.00 O ATOM 208 CB LEU A 13 8.103 6.233 1.155 1.00 0.00 C ATOM 209 CG LEU A 13 7.298 6.619 2.397 1.00 0.00 C ATOM 210 CD1 LEU A 13 5.824 6.250 2.180 1.00 0.00 C ATOM 211 CD2 LEU A 13 7.833 5.867 3.621 1.00 0.00 C ATOM 0 H LEU A 13 10.099 8.692 1.152 1.00 0.00 H new ATOM 0 HA LEU A 13 9.834 6.753 2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.692 6.732 0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.022 5.160 0.979 1.00 0.00 H new ATOM 0 HG LEU A 13 7.391 7.692 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.247 6.524 3.063 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.438 6.787 1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.739 5.177 2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.255 6.147 4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.745 4.793 3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.880 6.125 3.778 1.00 0.00 H new ATOM 223 N LYS A 14 10.156 4.942 -0.334 1.00 0.00 N ATOM 224 CA LYS A 14 10.993 3.848 -0.932 1.00 0.00 C ATOM 225 C LYS A 14 11.203 2.713 0.077 1.00 0.00 C ATOM 226 O LYS A 14 12.044 2.799 0.953 1.00 0.00 O ATOM 227 CB LYS A 14 12.333 4.499 -1.295 1.00 0.00 C ATOM 228 CG LYS A 14 12.233 5.138 -2.681 1.00 0.00 C ATOM 229 CD LYS A 14 13.449 6.036 -2.920 1.00 0.00 C ATOM 230 CE LYS A 14 14.638 5.181 -3.363 1.00 0.00 C ATOM 231 NZ LYS A 14 15.413 6.052 -4.289 1.00 0.00 N ATOM 0 H LYS A 14 9.324 5.184 -0.873 1.00 0.00 H new ATOM 0 HA LYS A 14 10.510 3.408 -1.805 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.595 5.254 -0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.127 3.752 -1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.183 4.364 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.316 5.722 -2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.220 6.781 -3.682 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.698 6.579 -2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 14 15.243 4.874 -2.510 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.306 4.271 -3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.246 5.535 -4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.813 6.323 -5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.722 6.907 -3.784 1.00 0.00 H new ATOM 245 N GLY A 15 10.446 1.650 -0.044 1.00 0.00 N ATOM 246 CA GLY A 15 10.600 0.505 0.904 1.00 0.00 C ATOM 247 C GLY A 15 9.276 -0.257 1.024 1.00 0.00 C ATOM 248 O GLY A 15 8.319 0.023 0.327 1.00 0.00 O ATOM 0 H GLY A 15 9.729 1.527 -0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.385 -0.165 0.553 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.908 0.872 1.883 1.00 0.00 H new ATOM 252 N GLU A 16 9.223 -1.220 1.911 1.00 0.00 N ATOM 253 CA GLU A 16 7.974 -2.017 2.101 1.00 0.00 C ATOM 254 C GLU A 16 7.698 -2.197 3.597 1.00 0.00 C ATOM 255 O GLU A 16 8.097 -3.179 4.195 1.00 0.00 O ATOM 256 CB GLU A 16 8.267 -3.369 1.446 1.00 0.00 C ATOM 257 CG GLU A 16 7.653 -3.406 0.045 1.00 0.00 C ATOM 258 CD GLU A 16 7.725 -4.831 -0.508 1.00 0.00 C ATOM 259 OE1 GLU A 16 7.577 -5.757 0.273 1.00 0.00 O ATOM 260 OE2 GLU A 16 7.926 -4.971 -1.703 1.00 0.00 O ATOM 0 H GLU A 16 9.999 -1.489 2.516 1.00 0.00 H new ATOM 0 HA GLU A 16 7.099 -1.534 1.666 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.343 -3.530 1.386 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.858 -4.175 2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.616 -3.071 0.082 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.186 -2.721 -0.615 1.00 0.00 H new ATOM 267 N ILE A 17 7.028 -1.251 4.204 1.00 0.00 N ATOM 268 CA ILE A 17 6.732 -1.356 5.669 1.00 0.00 C ATOM 269 C ILE A 17 5.915 -2.622 5.971 1.00 0.00 C ATOM 270 O ILE A 17 5.964 -3.137 7.065 1.00 0.00 O ATOM 271 CB ILE A 17 5.934 -0.090 6.012 1.00 0.00 C ATOM 272 CG1 ILE A 17 5.590 -0.087 7.505 1.00 0.00 C ATOM 273 CG2 ILE A 17 4.643 -0.046 5.191 1.00 0.00 C ATOM 274 CD1 ILE A 17 4.960 1.255 7.883 1.00 0.00 C ATOM 0 H ILE A 17 6.672 -0.410 3.750 1.00 0.00 H new ATOM 0 HA ILE A 17 7.642 -1.432 6.264 1.00 0.00 H new ATOM 0 HB ILE A 17 6.539 0.786 5.775 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.901 -0.901 7.731 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.490 -0.257 8.096 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.083 0.855 5.441 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.887 -0.039 4.129 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.037 -0.923 5.418 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.716 1.256 8.945 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.664 2.060 7.672 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.051 1.407 7.301 1.00 0.00 H new ATOM 286 N THR A 18 5.172 -3.110 5.006 1.00 0.00 N ATOM 287 CA THR A 18 4.330 -4.346 5.205 1.00 0.00 C ATOM 288 C THR A 18 3.297 -4.124 6.316 1.00 0.00 C ATOM 289 O THR A 18 3.628 -3.749 7.423 1.00 0.00 O ATOM 290 CB THR A 18 5.278 -5.519 5.567 1.00 0.00 C ATOM 291 OG1 THR A 18 5.561 -5.509 6.959 1.00 0.00 O ATOM 292 CG2 THR A 18 6.591 -5.437 4.775 1.00 0.00 C ATOM 0 H THR A 18 5.109 -2.702 4.073 1.00 0.00 H new ATOM 0 HA THR A 18 3.782 -4.576 4.291 1.00 0.00 H new ATOM 0 HB THR A 18 4.774 -6.449 5.304 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.345 -4.628 7.330 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.235 -6.272 5.050 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.375 -5.481 3.707 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.096 -4.499 5.004 1.00 0.00 H new ATOM 300 N ILE A 19 2.042 -4.355 6.020 1.00 0.00 N ATOM 301 CA ILE A 19 0.979 -4.158 7.056 1.00 0.00 C ATOM 302 C ILE A 19 -0.106 -5.232 6.933 1.00 0.00 C ATOM 303 O ILE A 19 -0.429 -5.679 5.850 1.00 0.00 O ATOM 304 CB ILE A 19 0.394 -2.765 6.785 1.00 0.00 C ATOM 305 CG1 ILE A 19 -0.196 -2.708 5.369 1.00 0.00 C ATOM 306 CG2 ILE A 19 1.497 -1.712 6.916 1.00 0.00 C ATOM 307 CD1 ILE A 19 -1.699 -2.987 5.427 1.00 0.00 C ATOM 0 H ILE A 19 1.707 -4.670 5.109 1.00 0.00 H new ATOM 0 HA ILE A 19 1.383 -4.237 8.065 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.394 -2.565 7.511 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.015 -1.728 4.928 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.296 -3.441 4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.081 -0.723 6.723 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.910 -1.742 7.924 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.286 -1.920 6.194 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.116 -2.946 4.421 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.869 -3.977 5.850 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.184 -2.237 6.052 1.00 0.00 H new ATOM 319 N GLU A 20 -0.673 -5.639 8.040 1.00 0.00 N ATOM 320 CA GLU A 20 -1.745 -6.677 8.003 1.00 0.00 C ATOM 321 C GLU A 20 -3.086 -6.030 7.651 1.00 0.00 C ATOM 322 O GLU A 20 -3.306 -4.862 7.913 1.00 0.00 O ATOM 323 CB GLU A 20 -1.786 -7.259 9.417 1.00 0.00 C ATOM 324 CG GLU A 20 -0.942 -8.533 9.471 1.00 0.00 C ATOM 325 CD GLU A 20 -1.238 -9.286 10.768 1.00 0.00 C ATOM 326 OE1 GLU A 20 -0.764 -8.851 11.805 1.00 0.00 O ATOM 327 OE2 GLU A 20 -1.934 -10.286 10.704 1.00 0.00 O ATOM 0 H GLU A 20 -0.438 -5.295 8.971 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.552 -7.445 7.254 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.408 -6.529 10.133 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.815 -7.480 9.701 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.164 -9.166 8.612 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.117 -8.283 9.417 1.00 0.00 H new ATOM 334 N ALA A 21 -3.981 -6.779 7.058 1.00 0.00 N ATOM 335 CA ALA A 21 -5.310 -6.211 6.686 1.00 0.00 C ATOM 336 C ALA A 21 -6.273 -7.329 6.279 1.00 0.00 C ATOM 337 O ALA A 21 -5.860 -8.412 5.909 1.00 0.00 O ATOM 338 CB ALA A 21 -5.028 -5.290 5.498 1.00 0.00 C ATOM 0 H ALA A 21 -3.847 -7.761 6.816 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.776 -5.679 7.515 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.959 -4.832 5.164 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.328 -4.511 5.800 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.596 -5.870 4.682 1.00 0.00 H new ATOM 344 N VAL A 22 -7.556 -7.070 6.343 1.00 0.00 N ATOM 345 CA VAL A 22 -8.565 -8.107 5.960 1.00 0.00 C ATOM 346 C VAL A 22 -8.278 -8.638 4.547 1.00 0.00 C ATOM 347 O VAL A 22 -8.410 -9.815 4.274 1.00 0.00 O ATOM 348 CB VAL A 22 -9.921 -7.384 6.008 1.00 0.00 C ATOM 349 CG1 VAL A 22 -9.921 -6.204 5.028 1.00 0.00 C ATOM 350 CG2 VAL A 22 -11.038 -8.359 5.628 1.00 0.00 C ATOM 0 H VAL A 22 -7.950 -6.179 6.646 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.543 -8.969 6.627 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.089 -7.012 7.019 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.885 -5.697 5.068 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.132 -5.504 5.301 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.746 -6.571 4.017 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.998 -7.844 5.663 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.865 -8.736 4.620 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.048 -9.193 6.330 1.00 0.00 H new ATOM 360 N ASP A 23 -7.881 -7.765 3.659 1.00 0.00 N ATOM 361 CA ASP A 23 -7.574 -8.186 2.263 1.00 0.00 C ATOM 362 C ASP A 23 -6.714 -7.115 1.593 1.00 0.00 C ATOM 363 O ASP A 23 -6.358 -6.128 2.210 1.00 0.00 O ATOM 364 CB ASP A 23 -8.934 -8.299 1.572 1.00 0.00 C ATOM 365 CG ASP A 23 -9.477 -9.718 1.743 1.00 0.00 C ATOM 366 OD1 ASP A 23 -8.832 -10.640 1.270 1.00 0.00 O ATOM 367 OD2 ASP A 23 -10.530 -9.861 2.342 1.00 0.00 O ATOM 0 H ASP A 23 -7.756 -6.770 3.844 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.024 -9.126 2.215 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.631 -7.578 1.998 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.837 -8.061 0.513 1.00 0.00 H new ATOM 372 N ALA A 24 -6.379 -7.295 0.341 1.00 0.00 N ATOM 373 CA ALA A 24 -5.540 -6.273 -0.354 1.00 0.00 C ATOM 374 C ALA A 24 -6.319 -4.962 -0.483 1.00 0.00 C ATOM 375 O ALA A 24 -5.744 -3.892 -0.525 1.00 0.00 O ATOM 376 CB ALA A 24 -5.234 -6.852 -1.734 1.00 0.00 C ATOM 0 H ALA A 24 -6.648 -8.099 -0.226 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.624 -6.056 0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.620 -6.148 -2.296 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.697 -7.794 -1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.167 -7.028 -2.270 1.00 0.00 H new ATOM 382 N ALA A 25 -7.629 -5.040 -0.541 1.00 0.00 N ATOM 383 CA ALA A 25 -8.457 -3.802 -0.664 1.00 0.00 C ATOM 384 C ALA A 25 -8.158 -2.852 0.498 1.00 0.00 C ATOM 385 O ALA A 25 -7.862 -1.688 0.300 1.00 0.00 O ATOM 386 CB ALA A 25 -9.911 -4.277 -0.606 1.00 0.00 C ATOM 0 H ALA A 25 -8.159 -5.911 -0.508 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.247 -3.259 -1.586 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.578 -3.419 -0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.101 -4.967 -1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.091 -4.784 0.342 1.00 0.00 H new ATOM 392 N GLU A 26 -8.221 -3.349 1.707 1.00 0.00 N ATOM 393 CA GLU A 26 -7.927 -2.487 2.890 1.00 0.00 C ATOM 394 C GLU A 26 -6.456 -2.080 2.867 1.00 0.00 C ATOM 395 O GLU A 26 -6.113 -0.943 3.131 1.00 0.00 O ATOM 396 CB GLU A 26 -8.227 -3.358 4.111 1.00 0.00 C ATOM 397 CG GLU A 26 -9.649 -3.076 4.605 1.00 0.00 C ATOM 398 CD GLU A 26 -9.690 -3.172 6.132 1.00 0.00 C ATOM 399 OE1 GLU A 26 -9.152 -4.130 6.660 1.00 0.00 O ATOM 400 OE2 GLU A 26 -10.260 -2.285 6.746 1.00 0.00 O ATOM 0 H GLU A 26 -8.464 -4.315 1.925 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.520 -1.572 2.900 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -8.123 -4.412 3.853 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.508 -3.151 4.904 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -9.966 -2.084 4.284 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.346 -3.791 4.167 1.00 0.00 H new ATOM 407 N ALA A 27 -5.582 -3.001 2.536 1.00 0.00 N ATOM 408 CA ALA A 27 -4.120 -2.672 2.475 1.00 0.00 C ATOM 409 C ALA A 27 -3.895 -1.474 1.550 1.00 0.00 C ATOM 410 O ALA A 27 -3.202 -0.535 1.893 1.00 0.00 O ATOM 411 CB ALA A 27 -3.440 -3.916 1.902 1.00 0.00 C ATOM 0 H ALA A 27 -5.817 -3.966 2.305 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.720 -2.411 3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.366 -3.743 1.830 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.628 -4.767 2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.841 -4.125 0.910 1.00 0.00 H new ATOM 417 N GLU A 28 -4.494 -1.495 0.382 1.00 0.00 N ATOM 418 CA GLU A 28 -4.334 -0.351 -0.569 1.00 0.00 C ATOM 419 C GLU A 28 -4.804 0.944 0.100 1.00 0.00 C ATOM 420 O GLU A 28 -4.206 1.987 -0.068 1.00 0.00 O ATOM 421 CB GLU A 28 -5.216 -0.694 -1.775 1.00 0.00 C ATOM 422 CG GLU A 28 -4.672 0.001 -3.030 1.00 0.00 C ATOM 423 CD GLU A 28 -5.768 0.054 -4.095 1.00 0.00 C ATOM 424 OE1 GLU A 28 -6.240 -1.002 -4.483 1.00 0.00 O ATOM 425 OE2 GLU A 28 -6.117 1.149 -4.506 1.00 0.00 O ATOM 0 H GLU A 28 -5.086 -2.255 0.048 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.297 -0.201 -0.869 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.238 -1.773 -1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.242 -0.377 -1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.338 1.009 -2.785 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.805 -0.538 -3.411 1.00 0.00 H new ATOM 432 N LYS A 29 -5.860 0.877 0.877 1.00 0.00 N ATOM 433 CA LYS A 29 -6.355 2.103 1.576 1.00 0.00 C ATOM 434 C LYS A 29 -5.363 2.500 2.673 1.00 0.00 C ATOM 435 O LYS A 29 -4.906 3.628 2.734 1.00 0.00 O ATOM 436 CB LYS A 29 -7.700 1.714 2.187 1.00 0.00 C ATOM 437 CG LYS A 29 -8.792 1.775 1.113 1.00 0.00 C ATOM 438 CD LYS A 29 -10.080 2.336 1.722 1.00 0.00 C ATOM 439 CE LYS A 29 -9.960 3.857 1.859 1.00 0.00 C ATOM 440 NZ LYS A 29 -10.701 4.407 0.690 1.00 0.00 N ATOM 0 H LYS A 29 -6.398 0.029 1.056 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.457 2.952 0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.643 0.709 2.605 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.946 2.387 3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.466 2.403 0.284 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.973 0.780 0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.933 2.083 1.092 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.260 1.885 2.698 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.390 4.204 2.798 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.917 4.173 1.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.664 5.446 0.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.265 4.065 -0.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.692 4.095 0.729 1.00 0.00 H new ATOM 454 N ILE A 30 -5.011 1.569 3.529 1.00 0.00 N ATOM 455 CA ILE A 30 -4.029 1.872 4.618 1.00 0.00 C ATOM 456 C ILE A 30 -2.722 2.363 3.989 1.00 0.00 C ATOM 457 O ILE A 30 -2.050 3.228 4.515 1.00 0.00 O ATOM 458 CB ILE A 30 -3.812 0.545 5.357 1.00 0.00 C ATOM 459 CG1 ILE A 30 -5.139 0.068 5.955 1.00 0.00 C ATOM 460 CG2 ILE A 30 -2.794 0.739 6.484 1.00 0.00 C ATOM 461 CD1 ILE A 30 -5.130 -1.458 6.071 1.00 0.00 C ATOM 0 H ILE A 30 -5.362 0.611 3.520 1.00 0.00 H new ATOM 0 HA ILE A 30 -4.381 2.647 5.299 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.438 -0.198 4.653 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -5.289 0.517 6.937 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -5.969 0.390 5.327 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -2.644 -0.206 7.005 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.846 1.076 6.064 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.166 1.485 7.186 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.075 -1.796 6.497 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.000 -1.897 5.082 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.309 -1.769 6.717 1.00 0.00 H new ATOM 473 N PHE A 31 -2.383 1.820 2.848 1.00 0.00 N ATOM 474 CA PHE A 31 -1.143 2.254 2.148 1.00 0.00 C ATOM 475 C PHE A 31 -1.404 3.588 1.452 1.00 0.00 C ATOM 476 O PHE A 31 -0.548 4.450 1.393 1.00 0.00 O ATOM 477 CB PHE A 31 -0.853 1.155 1.120 1.00 0.00 C ATOM 478 CG PHE A 31 -0.058 0.041 1.764 1.00 0.00 C ATOM 479 CD1 PHE A 31 1.102 0.333 2.493 1.00 0.00 C ATOM 480 CD2 PHE A 31 -0.481 -1.286 1.625 1.00 0.00 C ATOM 481 CE1 PHE A 31 1.839 -0.700 3.081 1.00 0.00 C ATOM 482 CE2 PHE A 31 0.256 -2.320 2.214 1.00 0.00 C ATOM 483 CZ PHE A 31 1.416 -2.026 2.943 1.00 0.00 C ATOM 0 H PHE A 31 -2.916 1.092 2.372 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.301 2.394 2.826 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.788 0.762 0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.298 1.570 0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.428 1.357 2.601 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -1.376 -1.512 1.064 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.734 -0.474 3.641 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.069 -3.344 2.107 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.984 -2.824 3.399 1.00 0.00 H new ATOM 493 N LYS A 32 -2.594 3.761 0.927 1.00 0.00 N ATOM 494 CA LYS A 32 -2.938 5.035 0.233 1.00 0.00 C ATOM 495 C LYS A 32 -3.162 6.177 1.236 1.00 0.00 C ATOM 496 O LYS A 32 -3.373 7.309 0.844 1.00 0.00 O ATOM 497 CB LYS A 32 -4.220 4.747 -0.544 1.00 0.00 C ATOM 498 CG LYS A 32 -3.864 4.058 -1.860 1.00 0.00 C ATOM 499 CD LYS A 32 -5.146 3.607 -2.564 1.00 0.00 C ATOM 500 CE LYS A 32 -4.919 3.606 -4.079 1.00 0.00 C ATOM 501 NZ LYS A 32 -6.278 3.756 -4.671 1.00 0.00 N ATOM 0 H LYS A 32 -3.343 3.069 0.952 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.128 5.357 -0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.882 4.113 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.758 5.675 -0.739 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.306 4.741 -2.501 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.219 3.200 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.428 2.610 -2.226 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.969 4.275 -2.309 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.264 4.424 -4.381 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.445 2.681 -4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.207 4.255 -5.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.696 2.816 -4.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.881 4.302 -4.023 1.00 0.00 H new ATOM 515 N GLN A 33 -3.072 5.908 2.518 1.00 0.00 N ATOM 516 CA GLN A 33 -3.229 7.001 3.528 1.00 0.00 C ATOM 517 C GLN A 33 -1.842 7.228 4.099 1.00 0.00 C ATOM 518 O GLN A 33 -1.344 8.331 4.200 1.00 0.00 O ATOM 519 CB GLN A 33 -4.184 6.458 4.589 1.00 0.00 C ATOM 520 CG GLN A 33 -5.626 6.550 4.079 1.00 0.00 C ATOM 521 CD GLN A 33 -6.558 6.908 5.238 1.00 0.00 C ATOM 522 OE1 GLN A 33 -6.613 8.045 5.660 1.00 0.00 O ATOM 523 NE2 GLN A 33 -7.299 5.977 5.775 1.00 0.00 N ATOM 0 H GLN A 33 -2.897 4.981 2.906 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.623 7.937 3.132 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.935 5.422 4.821 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.078 7.026 5.513 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.698 7.304 3.295 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -5.927 5.600 3.637 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -7.253 5.021 5.421 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.924 6.205 6.548 1.00 0.00 H new ATOM 532 N TYR A 34 -1.205 6.136 4.402 1.00 0.00 N ATOM 533 CA TYR A 34 0.196 6.136 4.903 1.00 0.00 C ATOM 534 C TYR A 34 1.077 6.951 3.929 1.00 0.00 C ATOM 535 O TYR A 34 1.995 7.641 4.325 1.00 0.00 O ATOM 536 CB TYR A 34 0.518 4.629 4.868 1.00 0.00 C ATOM 537 CG TYR A 34 2.009 4.363 4.763 1.00 0.00 C ATOM 538 CD1 TYR A 34 2.849 4.649 5.846 1.00 0.00 C ATOM 539 CD2 TYR A 34 2.544 3.828 3.585 1.00 0.00 C ATOM 540 CE1 TYR A 34 4.225 4.401 5.751 1.00 0.00 C ATOM 541 CE2 TYR A 34 3.920 3.581 3.489 1.00 0.00 C ATOM 542 CZ TYR A 34 4.760 3.867 4.573 1.00 0.00 C ATOM 543 OH TYR A 34 6.115 3.621 4.480 1.00 0.00 O ATOM 0 H TYR A 34 -1.615 5.206 4.320 1.00 0.00 H new ATOM 0 HA TYR A 34 0.357 6.583 5.884 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.129 4.155 5.769 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.008 4.170 4.021 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.436 5.061 6.755 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.896 3.606 2.750 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.873 4.622 6.587 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.333 3.170 2.579 1.00 0.00 H new ATOM 0 HH TYR A 34 6.290 3.040 3.711 1.00 0.00 H new ATOM 553 N ALA A 35 0.772 6.866 2.659 1.00 0.00 N ATOM 554 CA ALA A 35 1.548 7.623 1.629 1.00 0.00 C ATOM 555 C ALA A 35 1.298 9.125 1.785 1.00 0.00 C ATOM 556 O ALA A 35 2.218 9.921 1.779 1.00 0.00 O ATOM 557 CB ALA A 35 1.002 7.134 0.283 1.00 0.00 C ATOM 0 H ALA A 35 0.010 6.298 2.288 1.00 0.00 H new ATOM 0 HA ALA A 35 2.622 7.462 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 35 1.522 7.644 -0.528 1.00 0.00 H new ATOM 0 HB2 ALA A 35 1.159 6.059 0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.065 7.351 0.223 1.00 0.00 H new ATOM 563 N ASN A 36 0.055 9.515 1.921 1.00 0.00 N ATOM 564 CA ASN A 36 -0.275 10.968 2.075 1.00 0.00 C ATOM 565 C ASN A 36 0.449 11.560 3.287 1.00 0.00 C ATOM 566 O ASN A 36 1.076 12.599 3.199 1.00 0.00 O ATOM 567 CB ASN A 36 -1.785 11.017 2.289 1.00 0.00 C ATOM 568 CG ASN A 36 -2.492 11.096 0.935 1.00 0.00 C ATOM 569 OD1 ASN A 36 -3.346 11.937 0.730 1.00 0.00 O ATOM 570 ND2 ASN A 36 -2.171 10.251 -0.007 1.00 0.00 N ATOM 0 H ASN A 36 -0.749 8.888 1.932 1.00 0.00 H new ATOM 0 HA ASN A 36 0.036 11.546 1.205 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -2.115 10.131 2.832 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.048 11.881 2.899 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.636 10.297 -0.913 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.455 9.545 0.164 1.00 0.00 H new ATOM 577 N ASP A 37 0.361 10.907 4.419 1.00 0.00 N ATOM 578 CA ASP A 37 1.038 11.429 5.650 1.00 0.00 C ATOM 579 C ASP A 37 2.532 11.658 5.402 1.00 0.00 C ATOM 580 O ASP A 37 3.171 12.437 6.084 1.00 0.00 O ATOM 581 CB ASP A 37 0.834 10.348 6.714 1.00 0.00 C ATOM 582 CG ASP A 37 1.136 10.928 8.096 1.00 0.00 C ATOM 583 OD1 ASP A 37 0.694 12.034 8.362 1.00 0.00 O ATOM 584 OD2 ASP A 37 1.805 10.258 8.865 1.00 0.00 O ATOM 0 H ASP A 37 -0.151 10.034 4.546 1.00 0.00 H new ATOM 0 HA ASP A 37 0.624 12.390 5.956 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.191 9.978 6.679 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.487 9.498 6.514 1.00 0.00 H new ATOM 589 N ASN A 38 3.086 10.981 4.436 1.00 0.00 N ATOM 590 CA ASN A 38 4.530 11.141 4.131 1.00 0.00 C ATOM 591 C ASN A 38 4.726 12.027 2.895 1.00 0.00 C ATOM 592 O ASN A 38 5.745 12.672 2.739 1.00 0.00 O ATOM 593 CB ASN A 38 5.041 9.724 3.863 1.00 0.00 C ATOM 594 CG ASN A 38 5.671 9.156 5.138 1.00 0.00 C ATOM 595 OD1 ASN A 38 6.536 9.772 5.728 1.00 0.00 O ATOM 596 ND2 ASN A 38 5.270 7.999 5.590 1.00 0.00 N ATOM 0 H ASN A 38 2.592 10.317 3.840 1.00 0.00 H new ATOM 0 HA ASN A 38 5.068 11.621 4.948 1.00 0.00 H new ATOM 0 HB2 ASN A 38 4.220 9.086 3.536 1.00 0.00 H new ATOM 0 HB3 ASN A 38 5.775 9.737 3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 38 5.683 7.612 6.439 1.00 0.00 H new ATOM 0 HD22 ASN A 38 4.544 7.482 5.095 1.00 0.00 H new ATOM 603 N GLY A 39 3.756 12.057 2.013 1.00 0.00 N ATOM 604 CA GLY A 39 3.880 12.894 0.782 1.00 0.00 C ATOM 605 C GLY A 39 4.058 11.982 -0.434 1.00 0.00 C ATOM 606 O GLY A 39 4.708 12.337 -1.399 1.00 0.00 O ATOM 0 H GLY A 39 2.883 11.536 2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.992 13.514 0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.731 13.570 0.872 1.00 0.00 H new ATOM 610 N ILE A 40 3.487 10.806 -0.386 1.00 0.00 N ATOM 611 CA ILE A 40 3.612 9.849 -1.524 1.00 0.00 C ATOM 612 C ILE A 40 2.368 9.968 -2.413 1.00 0.00 C ATOM 613 O ILE A 40 1.288 9.542 -2.052 1.00 0.00 O ATOM 614 CB ILE A 40 3.743 8.476 -0.828 1.00 0.00 C ATOM 615 CG1 ILE A 40 5.212 8.234 -0.493 1.00 0.00 C ATOM 616 CG2 ILE A 40 3.246 7.314 -1.692 1.00 0.00 C ATOM 617 CD1 ILE A 40 5.633 9.225 0.581 1.00 0.00 C ATOM 0 H ILE A 40 2.934 10.466 0.401 1.00 0.00 H new ATOM 0 HA ILE A 40 4.459 10.027 -2.186 1.00 0.00 H new ATOM 0 HB ILE A 40 3.121 8.508 0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.357 7.212 -0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.828 8.356 -1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.365 6.378 -1.146 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.193 7.463 -1.931 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.825 7.273 -2.614 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.682 9.065 0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.499 10.241 0.211 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.020 9.079 1.471 1.00 0.00 H new ATOM 629 N ASP A 41 2.526 10.558 -3.565 1.00 0.00 N ATOM 630 CA ASP A 41 1.360 10.728 -4.489 1.00 0.00 C ATOM 631 C ASP A 41 1.793 10.606 -5.955 1.00 0.00 C ATOM 632 O ASP A 41 2.455 11.473 -6.492 1.00 0.00 O ATOM 633 CB ASP A 41 0.835 12.135 -4.205 1.00 0.00 C ATOM 634 CG ASP A 41 -0.014 12.114 -2.932 1.00 0.00 C ATOM 635 OD1 ASP A 41 -0.806 11.197 -2.787 1.00 0.00 O ATOM 636 OD2 ASP A 41 0.143 13.014 -2.125 1.00 0.00 O ATOM 0 H ASP A 41 3.410 10.931 -3.910 1.00 0.00 H new ATOM 0 HA ASP A 41 0.603 9.961 -4.327 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.667 12.829 -4.089 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.240 12.490 -5.046 1.00 0.00 H new ATOM 641 N GLY A 42 1.409 9.535 -6.604 1.00 0.00 N ATOM 642 CA GLY A 42 1.775 9.343 -8.040 1.00 0.00 C ATOM 643 C GLY A 42 0.902 8.235 -8.641 1.00 0.00 C ATOM 644 O GLY A 42 -0.275 8.424 -8.877 1.00 0.00 O ATOM 0 H GLY A 42 0.854 8.781 -6.198 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.633 10.273 -8.591 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.829 9.079 -8.127 1.00 0.00 H new ATOM 648 N GLU A 43 1.472 7.081 -8.887 1.00 0.00 N ATOM 649 CA GLU A 43 0.676 5.954 -9.475 1.00 0.00 C ATOM 650 C GLU A 43 0.412 4.874 -8.416 1.00 0.00 C ATOM 651 O GLU A 43 0.878 4.969 -7.305 1.00 0.00 O ATOM 652 CB GLU A 43 1.549 5.400 -10.603 1.00 0.00 C ATOM 653 CG GLU A 43 0.680 5.086 -11.823 1.00 0.00 C ATOM 654 CD GLU A 43 0.687 6.282 -12.777 1.00 0.00 C ATOM 655 OE1 GLU A 43 0.079 7.285 -12.441 1.00 0.00 O ATOM 656 OE2 GLU A 43 1.300 6.174 -13.826 1.00 0.00 O ATOM 0 H GLU A 43 2.453 6.869 -8.707 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.298 6.283 -9.836 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.318 6.125 -10.870 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.063 4.498 -10.269 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.057 4.199 -12.332 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.340 4.864 -11.509 1.00 0.00 H new ATOM 663 N TRP A 44 -0.334 3.851 -8.764 1.00 0.00 N ATOM 664 CA TRP A 44 -0.643 2.748 -7.791 1.00 0.00 C ATOM 665 C TRP A 44 -0.941 1.456 -8.551 1.00 0.00 C ATOM 666 O TRP A 44 -1.742 1.440 -9.466 1.00 0.00 O ATOM 667 CB TRP A 44 -1.904 3.195 -7.047 1.00 0.00 C ATOM 668 CG TRP A 44 -1.535 4.044 -5.883 1.00 0.00 C ATOM 669 CD1 TRP A 44 -1.407 5.390 -5.899 1.00 0.00 C ATOM 670 CD2 TRP A 44 -1.258 3.620 -4.527 1.00 0.00 C ATOM 671 NE1 TRP A 44 -1.052 5.817 -4.633 1.00 0.00 N ATOM 672 CE2 TRP A 44 -0.948 4.761 -3.751 1.00 0.00 C ATOM 673 CE3 TRP A 44 -1.243 2.362 -3.904 1.00 0.00 C ATOM 674 CZ2 TRP A 44 -0.630 4.658 -2.400 1.00 0.00 C ATOM 675 CZ3 TRP A 44 -0.922 2.254 -2.541 1.00 0.00 C ATOM 676 CH2 TRP A 44 -0.615 3.401 -1.792 1.00 0.00 C ATOM 0 H TRP A 44 -0.747 3.730 -9.689 1.00 0.00 H new ATOM 0 HA TRP A 44 0.192 2.563 -7.115 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -2.556 3.751 -7.721 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.464 2.324 -6.709 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.557 6.026 -6.759 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.887 6.792 -4.382 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.479 1.475 -4.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -0.397 5.543 -1.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.911 1.284 -2.067 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.367 3.311 -0.745 1.00 0.00 H new ATOM 687 N THR A 45 -0.313 0.377 -8.170 1.00 0.00 N ATOM 688 CA THR A 45 -0.570 -0.923 -8.864 1.00 0.00 C ATOM 689 C THR A 45 -0.520 -2.053 -7.850 1.00 0.00 C ATOM 690 O THR A 45 0.397 -2.135 -7.058 1.00 0.00 O ATOM 691 CB THR A 45 0.542 -1.104 -9.910 1.00 0.00 C ATOM 692 OG1 THR A 45 1.740 -1.516 -9.268 1.00 0.00 O ATOM 693 CG2 THR A 45 0.792 0.206 -10.656 1.00 0.00 C ATOM 0 H THR A 45 0.366 0.337 -7.410 1.00 0.00 H new ATOM 0 HA THR A 45 -1.550 -0.931 -9.340 1.00 0.00 H new ATOM 0 HB THR A 45 0.227 -1.864 -10.625 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.587 -1.585 -8.303 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.582 0.060 -11.393 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.122 0.517 -11.161 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.095 0.976 -9.947 1.00 0.00 H new ATOM 701 N TYR A 46 -1.490 -2.920 -7.874 1.00 0.00 N ATOM 702 CA TYR A 46 -1.500 -4.057 -6.910 1.00 0.00 C ATOM 703 C TYR A 46 -0.931 -5.314 -7.581 1.00 0.00 C ATOM 704 O TYR A 46 -1.094 -5.524 -8.768 1.00 0.00 O ATOM 705 CB TYR A 46 -2.974 -4.247 -6.518 1.00 0.00 C ATOM 706 CG TYR A 46 -3.126 -5.507 -5.690 1.00 0.00 C ATOM 707 CD1 TYR A 46 -2.368 -5.672 -4.525 1.00 0.00 C ATOM 708 CD2 TYR A 46 -4.006 -6.516 -6.100 1.00 0.00 C ATOM 709 CE1 TYR A 46 -2.492 -6.841 -3.769 1.00 0.00 C ATOM 710 CE2 TYR A 46 -4.127 -7.688 -5.345 1.00 0.00 C ATOM 711 CZ TYR A 46 -3.372 -7.850 -4.178 1.00 0.00 C ATOM 712 OH TYR A 46 -3.493 -9.005 -3.433 1.00 0.00 O ATOM 0 H TYR A 46 -2.279 -2.892 -8.520 1.00 0.00 H new ATOM 0 HA TYR A 46 -0.884 -3.866 -6.031 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.323 -3.384 -5.951 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.593 -4.312 -7.413 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -1.687 -4.895 -4.210 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.591 -6.390 -6.999 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -1.909 -6.966 -2.869 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -4.803 -8.468 -5.663 1.00 0.00 H new ATOM 0 HH TYR A 46 -4.146 -9.600 -3.856 1.00 0.00 H new ATOM 722 N ASP A 47 -0.277 -6.150 -6.819 1.00 0.00 N ATOM 723 CA ASP A 47 0.296 -7.402 -7.390 1.00 0.00 C ATOM 724 C ASP A 47 -0.341 -8.617 -6.714 1.00 0.00 C ATOM 725 O ASP A 47 0.049 -9.012 -5.632 1.00 0.00 O ATOM 726 CB ASP A 47 1.794 -7.337 -7.082 1.00 0.00 C ATOM 727 CG ASP A 47 2.564 -8.152 -8.123 1.00 0.00 C ATOM 728 OD1 ASP A 47 2.230 -9.312 -8.304 1.00 0.00 O ATOM 729 OD2 ASP A 47 3.475 -7.603 -8.721 1.00 0.00 O ATOM 0 H ASP A 47 -0.115 -6.018 -5.821 1.00 0.00 H new ATOM 0 HA ASP A 47 0.111 -7.494 -8.460 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.134 -6.301 -7.091 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.988 -7.727 -6.083 1.00 0.00 H new ATOM 734 N ASP A 48 -1.319 -9.212 -7.351 1.00 0.00 N ATOM 735 CA ASP A 48 -1.997 -10.409 -6.755 1.00 0.00 C ATOM 736 C ASP A 48 -1.068 -11.637 -6.750 1.00 0.00 C ATOM 737 O ASP A 48 -1.409 -12.670 -6.205 1.00 0.00 O ATOM 738 CB ASP A 48 -3.223 -10.665 -7.640 1.00 0.00 C ATOM 739 CG ASP A 48 -2.780 -10.910 -9.086 1.00 0.00 C ATOM 740 OD1 ASP A 48 -2.318 -9.969 -9.710 1.00 0.00 O ATOM 741 OD2 ASP A 48 -2.911 -12.033 -9.543 1.00 0.00 O ATOM 0 H ASP A 48 -1.679 -8.921 -8.260 1.00 0.00 H new ATOM 0 HA ASP A 48 -2.271 -10.231 -5.715 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.777 -11.528 -7.269 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.898 -9.810 -7.597 1.00 0.00 H new ATOM 746 N ALA A 49 0.097 -11.531 -7.341 1.00 0.00 N ATOM 747 CA ALA A 49 1.043 -12.684 -7.360 1.00 0.00 C ATOM 748 C ALA A 49 1.967 -12.608 -6.144 1.00 0.00 C ATOM 749 O ALA A 49 2.441 -13.615 -5.651 1.00 0.00 O ATOM 750 CB ALA A 49 1.841 -12.522 -8.655 1.00 0.00 C ATOM 0 H ALA A 49 0.432 -10.691 -7.812 1.00 0.00 H new ATOM 0 HA ALA A 49 0.533 -13.647 -7.320 1.00 0.00 H new ATOM 0 HB1 ALA A 49 2.561 -13.335 -8.743 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.161 -12.546 -9.507 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.370 -11.569 -8.640 1.00 0.00 H new ATOM 756 N THR A 50 2.214 -11.419 -5.651 1.00 0.00 N ATOM 757 CA THR A 50 3.092 -11.266 -4.457 1.00 0.00 C ATOM 758 C THR A 50 2.370 -10.455 -3.373 1.00 0.00 C ATOM 759 O THR A 50 2.959 -10.082 -2.377 1.00 0.00 O ATOM 760 CB THR A 50 4.322 -10.510 -4.960 1.00 0.00 C ATOM 761 OG1 THR A 50 3.921 -9.257 -5.496 1.00 0.00 O ATOM 762 CG2 THR A 50 5.019 -11.332 -6.045 1.00 0.00 C ATOM 0 H THR A 50 1.842 -10.547 -6.028 1.00 0.00 H new ATOM 0 HA THR A 50 3.358 -12.226 -4.015 1.00 0.00 H new ATOM 0 HB THR A 50 5.012 -10.346 -4.132 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.709 -8.771 -5.817 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.896 -10.793 -6.403 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.327 -12.292 -5.632 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.331 -11.498 -6.874 1.00 0.00 H new ATOM 770 N LYS A 51 1.095 -10.168 -3.560 1.00 0.00 N ATOM 771 CA LYS A 51 0.333 -9.370 -2.543 1.00 0.00 C ATOM 772 C LYS A 51 1.063 -8.059 -2.242 1.00 0.00 C ATOM 773 O LYS A 51 1.140 -7.627 -1.108 1.00 0.00 O ATOM 774 CB LYS A 51 0.268 -10.251 -1.289 1.00 0.00 C ATOM 775 CG LYS A 51 -0.484 -11.545 -1.609 1.00 0.00 C ATOM 776 CD LYS A 51 -1.953 -11.399 -1.209 1.00 0.00 C ATOM 777 CE LYS A 51 -2.555 -12.783 -0.961 1.00 0.00 C ATOM 778 NZ LYS A 51 -2.138 -13.140 0.424 1.00 0.00 N ATOM 0 H LYS A 51 0.553 -10.454 -4.375 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.663 -9.106 -2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.275 -10.480 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -0.234 -9.717 -0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.407 -11.768 -2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.033 -12.381 -1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.037 -10.788 -0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.506 -10.886 -1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.641 -12.764 -1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.186 -13.510 -1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -1.815 -14.128 0.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.362 -12.516 0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.945 -13.025 1.070 1.00 0.00 H new ATOM 792 N THR A 52 1.608 -7.432 -3.253 1.00 0.00 N ATOM 793 CA THR A 52 2.345 -6.151 -3.031 1.00 0.00 C ATOM 794 C THR A 52 1.820 -5.057 -3.967 1.00 0.00 C ATOM 795 O THR A 52 1.487 -5.311 -5.109 1.00 0.00 O ATOM 796 CB THR A 52 3.806 -6.472 -3.351 1.00 0.00 C ATOM 797 OG1 THR A 52 4.140 -7.743 -2.810 1.00 0.00 O ATOM 798 CG2 THR A 52 4.711 -5.401 -2.739 1.00 0.00 C ATOM 0 H THR A 52 1.575 -7.751 -4.221 1.00 0.00 H new ATOM 0 HA THR A 52 2.220 -5.780 -2.014 1.00 0.00 H new ATOM 0 HB THR A 52 3.946 -6.489 -4.432 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.099 -8.421 -3.517 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.752 -5.630 -2.967 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.454 -4.427 -3.155 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.572 -5.382 -1.658 1.00 0.00 H new ATOM 806 N PHE A 53 1.753 -3.839 -3.486 1.00 0.00 N ATOM 807 CA PHE A 53 1.259 -2.716 -4.339 1.00 0.00 C ATOM 808 C PHE A 53 2.455 -1.936 -4.909 1.00 0.00 C ATOM 809 O PHE A 53 3.586 -2.365 -4.782 1.00 0.00 O ATOM 810 CB PHE A 53 0.431 -1.841 -3.397 1.00 0.00 C ATOM 811 CG PHE A 53 -0.837 -2.564 -3.002 1.00 0.00 C ATOM 812 CD1 PHE A 53 -0.807 -3.532 -1.989 1.00 0.00 C ATOM 813 CD2 PHE A 53 -2.049 -2.261 -3.642 1.00 0.00 C ATOM 814 CE1 PHE A 53 -1.983 -4.197 -1.617 1.00 0.00 C ATOM 815 CE2 PHE A 53 -3.222 -2.928 -3.267 1.00 0.00 C ATOM 816 CZ PHE A 53 -3.190 -3.893 -2.255 1.00 0.00 C ATOM 0 H PHE A 53 2.020 -3.575 -2.538 1.00 0.00 H new ATOM 0 HA PHE A 53 0.668 -3.058 -5.189 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.013 -1.597 -2.508 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.185 -0.898 -3.885 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.124 -3.766 -1.494 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.077 -1.515 -4.422 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.957 -4.944 -0.838 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -4.154 -2.697 -3.761 1.00 0.00 H new ATOM 0 HZ PHE A 53 -4.097 -4.403 -1.966 1.00 0.00 H new ATOM 826 N THR A 54 2.227 -0.793 -5.525 1.00 0.00 N ATOM 827 CA THR A 54 3.363 -0.002 -6.079 1.00 0.00 C ATOM 828 C THR A 54 2.909 1.441 -6.194 1.00 0.00 C ATOM 829 O THR A 54 2.278 1.829 -7.160 1.00 0.00 O ATOM 830 CB THR A 54 3.669 -0.586 -7.462 1.00 0.00 C ATOM 831 OG1 THR A 54 3.391 -1.980 -7.474 1.00 0.00 O ATOM 832 CG2 THR A 54 5.146 -0.363 -7.790 1.00 0.00 C ATOM 0 H THR A 54 1.304 -0.382 -5.664 1.00 0.00 H new ATOM 0 HA THR A 54 4.253 -0.043 -5.452 1.00 0.00 H new ATOM 0 HB THR A 54 3.045 -0.090 -8.205 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.129 -2.254 -8.378 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.367 -0.778 -8.774 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.361 0.705 -7.790 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.764 -0.858 -7.041 1.00 0.00 H new ATOM 840 N VAL A 55 3.198 2.226 -5.198 1.00 0.00 N ATOM 841 CA VAL A 55 2.755 3.647 -5.222 1.00 0.00 C ATOM 842 C VAL A 55 3.879 4.569 -5.706 1.00 0.00 C ATOM 843 O VAL A 55 4.794 4.903 -4.979 1.00 0.00 O ATOM 844 CB VAL A 55 2.287 3.984 -3.787 1.00 0.00 C ATOM 845 CG1 VAL A 55 3.345 3.597 -2.747 1.00 0.00 C ATOM 846 CG2 VAL A 55 1.994 5.483 -3.674 1.00 0.00 C ATOM 0 H VAL A 55 3.721 1.947 -4.368 1.00 0.00 H new ATOM 0 HA VAL A 55 1.937 3.798 -5.927 1.00 0.00 H new ATOM 0 HB VAL A 55 1.382 3.410 -3.588 1.00 0.00 H new ATOM 0 HG11 VAL A 55 2.984 3.848 -1.750 1.00 0.00 H new ATOM 0 HG12 VAL A 55 3.537 2.526 -2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.268 4.142 -2.946 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.665 5.714 -2.661 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.898 6.048 -3.900 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.210 5.755 -4.381 1.00 0.00 H new ATOM 856 N THR A 56 3.783 4.998 -6.935 1.00 0.00 N ATOM 857 CA THR A 56 4.805 5.922 -7.498 1.00 0.00 C ATOM 858 C THR A 56 4.461 7.349 -7.044 1.00 0.00 C ATOM 859 O THR A 56 3.376 7.602 -6.555 1.00 0.00 O ATOM 860 CB THR A 56 4.684 5.729 -9.027 1.00 0.00 C ATOM 861 OG1 THR A 56 5.492 4.629 -9.417 1.00 0.00 O ATOM 862 CG2 THR A 56 5.137 6.978 -9.799 1.00 0.00 C ATOM 0 H THR A 56 3.033 4.745 -7.578 1.00 0.00 H new ATOM 0 HA THR A 56 5.828 5.733 -7.172 1.00 0.00 H new ATOM 0 HB THR A 56 3.635 5.548 -9.263 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.399 4.943 -9.614 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.036 6.800 -10.870 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.517 7.828 -9.512 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.179 7.193 -9.564 1.00 0.00 H new ATOM 870 N GLU A 57 5.375 8.272 -7.196 1.00 0.00 N ATOM 871 CA GLU A 57 5.102 9.676 -6.770 1.00 0.00 C ATOM 872 C GLU A 57 5.370 10.642 -7.926 1.00 0.00 C ATOM 873 O GLU A 57 4.598 11.573 -8.084 1.00 0.00 O ATOM 874 CB GLU A 57 6.071 9.935 -5.613 1.00 0.00 C ATOM 875 CG GLU A 57 5.718 11.260 -4.920 1.00 0.00 C ATOM 876 CD GLU A 57 6.820 12.292 -5.175 1.00 0.00 C ATOM 877 OE1 GLU A 57 7.325 12.330 -6.286 1.00 0.00 O ATOM 878 OE2 GLU A 57 7.141 13.027 -4.255 1.00 0.00 O ATOM 879 OXT GLU A 57 6.341 10.433 -8.634 1.00 0.00 O ATOM 0 H GLU A 57 6.299 8.113 -7.597 1.00 0.00 H new ATOM 0 HA GLU A 57 4.064 9.823 -6.471 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.022 9.115 -4.896 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.095 9.971 -5.986 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.765 11.633 -5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.599 11.099 -3.848 1.00 0.00 H new TER 886 GLU A 57