USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 417 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 : amide:sc= -0.097 K(o=-1.4,f=-3.6!) USER MOD Set 1.2: A 56 THR OG1 : rot -2:sc= -1.35! USER MOD Set 2.1: A 50 THR OG1 : rot 180:sc= 0.0263 USER MOD Set 2.2: A 52 THR OG1 : rot 119:sc= -0.386 USER MOD Set 3.1: A 17 THR OG1 : rot -168:sc= -1.65! USER MOD Set 3.2: A 34 TYR OH : rot 30:sc= -0.541 USER MOD Single : A 2 THR OG1 : rot 119:sc= 1.1 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.00633) 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 -115:sc= -1.15 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -0.497 X(o=-0.5,f=-0.14) USER MOD Single : A 36 ASN : amide:sc= -0.248 K(o=-0.25,f=-2.1!) USER MOD Single : A 38 ASN : amide:sc= -0.105 K(o=-0.1,f=-0.74) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.991 USER MOD Single : A 46 TYR OH : rot 30:sc= -2.79 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 ----------------------------------------------------------------- ATOM 20 N THR A 2 13.767 -1.864 0.752 1.00 0.00 N ATOM 21 CA THR A 2 12.991 -0.602 0.553 1.00 0.00 C ATOM 22 C THR A 2 11.667 -0.671 1.320 1.00 0.00 C ATOM 23 O THR A 2 10.795 -1.459 1.001 1.00 0.00 O ATOM 24 CB THR A 2 12.742 -0.528 -0.956 1.00 0.00 C ATOM 25 OG1 THR A 2 13.989 -0.496 -1.635 1.00 0.00 O ATOM 26 CG2 THR A 2 11.948 0.735 -1.291 1.00 0.00 C ATOM 0 HA THR A 2 13.522 0.276 0.920 1.00 0.00 H new ATOM 0 HB THR A 2 12.172 -1.402 -1.271 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.060 -1.275 -2.225 1.00 0.00 H new ATOM 0 HG21 THR A 2 11.774 0.781 -2.366 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.991 0.712 -0.770 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.512 1.613 -0.976 1.00 0.00 H new ATOM 34 N THR A 3 11.517 0.145 2.331 1.00 0.00 N ATOM 35 CA THR A 3 10.266 0.138 3.131 1.00 0.00 C ATOM 36 C THR A 3 9.231 1.091 2.526 1.00 0.00 C ATOM 37 O THR A 3 9.328 2.295 2.670 1.00 0.00 O ATOM 38 CB THR A 3 10.682 0.613 4.523 1.00 0.00 C ATOM 39 OG1 THR A 3 11.895 -0.024 4.897 1.00 0.00 O ATOM 40 CG2 THR A 3 9.586 0.262 5.531 1.00 0.00 C ATOM 0 H THR A 3 12.217 0.821 2.636 1.00 0.00 H new ATOM 0 HA THR A 3 9.804 -0.849 3.155 1.00 0.00 H new ATOM 0 HB THR A 3 10.829 1.693 4.510 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.163 0.281 5.789 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.883 0.601 6.524 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.656 0.753 5.243 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.437 -0.818 5.545 1.00 0.00 H new ATOM 48 N PHE A 4 8.238 0.559 1.861 1.00 0.00 N ATOM 49 CA PHE A 4 7.185 1.427 1.252 1.00 0.00 C ATOM 50 C PHE A 4 6.102 1.738 2.292 1.00 0.00 C ATOM 51 O PHE A 4 6.175 1.292 3.422 1.00 0.00 O ATOM 52 CB PHE A 4 6.606 0.600 0.104 1.00 0.00 C ATOM 53 CG PHE A 4 7.624 0.469 -0.999 1.00 0.00 C ATOM 54 CD1 PHE A 4 7.706 1.444 -1.999 1.00 0.00 C ATOM 55 CD2 PHE A 4 8.480 -0.637 -1.025 1.00 0.00 C ATOM 56 CE1 PHE A 4 8.648 1.312 -3.025 1.00 0.00 C ATOM 57 CE2 PHE A 4 9.421 -0.769 -2.049 1.00 0.00 C ATOM 58 CZ PHE A 4 9.504 0.206 -3.051 1.00 0.00 C ATOM 0 H PHE A 4 8.110 -0.442 1.713 1.00 0.00 H new ATOM 0 HA PHE A 4 7.580 2.381 0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.319 -0.388 0.465 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.702 1.075 -0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.044 2.297 -1.979 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.413 -1.389 -0.253 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.714 2.064 -3.797 1.00 0.00 H new ATOM 0 HE2 PHE A 4 10.084 -1.622 -2.068 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.230 0.104 -3.844 1.00 0.00 H new ATOM 68 N LYS A 5 5.102 2.500 1.921 1.00 0.00 N ATOM 69 CA LYS A 5 4.016 2.841 2.892 1.00 0.00 C ATOM 70 C LYS A 5 2.660 2.918 2.179 1.00 0.00 C ATOM 71 O LYS A 5 2.451 3.745 1.312 1.00 0.00 O ATOM 72 CB LYS A 5 4.404 4.209 3.453 1.00 0.00 C ATOM 73 CG LYS A 5 5.209 4.023 4.741 1.00 0.00 C ATOM 74 CD LYS A 5 5.820 5.361 5.161 1.00 0.00 C ATOM 75 CE LYS A 5 7.168 5.548 4.463 1.00 0.00 C ATOM 76 NZ LYS A 5 8.151 4.841 5.330 1.00 0.00 N ATOM 0 H LYS A 5 4.991 2.900 0.989 1.00 0.00 H new ATOM 0 HA LYS A 5 3.916 2.089 3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.993 4.761 2.720 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.509 4.799 3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.564 3.641 5.533 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.996 3.285 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.147 6.178 4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.952 5.389 6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.154 5.127 3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.418 6.604 4.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.987 4.582 4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.439 5.466 6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.715 3.981 5.719 1.00 0.00 H new ATOM 90 N LEU A 6 1.739 2.062 2.543 1.00 0.00 N ATOM 91 CA LEU A 6 0.393 2.080 1.895 1.00 0.00 C ATOM 92 C LEU A 6 -0.613 2.820 2.786 1.00 0.00 C ATOM 93 O LEU A 6 -0.849 2.432 3.915 1.00 0.00 O ATOM 94 CB LEU A 6 0.003 0.600 1.750 1.00 0.00 C ATOM 95 CG LEU A 6 -1.418 0.477 1.180 1.00 0.00 C ATOM 96 CD1 LEU A 6 -1.421 0.883 -0.295 1.00 0.00 C ATOM 97 CD2 LEU A 6 -1.897 -0.972 1.312 1.00 0.00 C ATOM 0 H LEU A 6 1.862 1.350 3.263 1.00 0.00 H new ATOM 0 HA LEU A 6 0.402 2.594 0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.711 0.093 1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.057 0.106 2.720 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.087 1.135 1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.431 0.794 -0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.083 1.915 -0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.751 0.230 -0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.905 -1.060 0.908 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.226 -1.629 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.901 -1.259 2.363 1.00 0.00 H new ATOM 109 N ILE A 7 -1.222 3.864 2.277 1.00 0.00 N ATOM 110 CA ILE A 7 -2.232 4.604 3.090 1.00 0.00 C ATOM 111 C ILE A 7 -3.481 3.722 3.231 1.00 0.00 C ATOM 112 O ILE A 7 -3.597 2.708 2.565 1.00 0.00 O ATOM 113 CB ILE A 7 -2.501 5.917 2.309 1.00 0.00 C ATOM 114 CG1 ILE A 7 -2.890 7.019 3.296 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.624 5.754 1.270 1.00 0.00 C ATOM 116 CD1 ILE A 7 -1.655 7.457 4.083 1.00 0.00 C ATOM 0 H ILE A 7 -1.063 4.232 1.339 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.904 4.841 4.102 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.587 6.178 1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.313 7.869 2.761 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.659 6.656 3.978 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.777 6.699 0.748 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.346 4.983 0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.546 5.464 1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.932 8.242 4.787 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.251 6.605 4.630 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.900 7.836 3.394 1.00 0.00 H new ATOM 128 N ILE A 8 -4.406 4.085 4.080 1.00 0.00 N ATOM 129 CA ILE A 8 -5.627 3.244 4.237 1.00 0.00 C ATOM 130 C ILE A 8 -6.893 4.103 4.170 1.00 0.00 C ATOM 131 O ILE A 8 -7.515 4.378 5.177 1.00 0.00 O ATOM 132 CB ILE A 8 -5.485 2.581 5.611 1.00 0.00 C ATOM 133 CG1 ILE A 8 -4.195 1.755 5.656 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.678 1.656 5.860 1.00 0.00 C ATOM 135 CD1 ILE A 8 -3.941 1.280 7.088 1.00 0.00 C ATOM 0 H ILE A 8 -4.370 4.919 4.666 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.718 2.506 3.440 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.452 3.355 6.378 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.276 0.898 4.987 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.355 2.355 5.306 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.575 1.185 6.838 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.600 2.236 5.832 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.709 0.887 5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.023 0.693 7.119 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.842 2.144 7.746 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.777 0.665 7.421 1.00 0.00 H new ATOM 147 N ASN A 9 -7.297 4.507 2.990 1.00 0.00 N ATOM 148 CA ASN A 9 -8.546 5.318 2.871 1.00 0.00 C ATOM 149 C ASN A 9 -9.699 4.387 2.502 1.00 0.00 C ATOM 150 O ASN A 9 -10.474 4.658 1.604 1.00 0.00 O ATOM 151 CB ASN A 9 -8.283 6.335 1.760 1.00 0.00 C ATOM 152 CG ASN A 9 -7.498 7.521 2.326 1.00 0.00 C ATOM 153 OD1 ASN A 9 -7.559 7.797 3.507 1.00 0.00 O ATOM 154 ND2 ASN A 9 -6.760 8.240 1.525 1.00 0.00 N ATOM 0 H ASN A 9 -6.819 4.311 2.111 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.810 5.827 3.798 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.722 5.868 0.950 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.227 6.679 1.337 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.234 9.034 1.891 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.709 8.008 0.533 1.00 0.00 H new ATOM 161 N GLY A 10 -9.799 3.282 3.193 1.00 0.00 N ATOM 162 CA GLY A 10 -10.880 2.299 2.906 1.00 0.00 C ATOM 163 C GLY A 10 -11.902 2.310 4.040 1.00 0.00 C ATOM 164 O GLY A 10 -11.583 2.625 5.171 1.00 0.00 O ATOM 0 H GLY A 10 -9.170 3.018 3.951 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.367 2.545 1.963 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.457 1.301 2.795 1.00 0.00 H new ATOM 168 N LYS A 11 -13.125 1.959 3.743 1.00 0.00 N ATOM 169 CA LYS A 11 -14.178 1.935 4.801 1.00 0.00 C ATOM 170 C LYS A 11 -13.964 0.747 5.755 1.00 0.00 C ATOM 171 O LYS A 11 -14.632 0.635 6.767 1.00 0.00 O ATOM 172 CB LYS A 11 -15.505 1.791 4.043 1.00 0.00 C ATOM 173 CG LYS A 11 -15.512 0.485 3.234 1.00 0.00 C ATOM 174 CD LYS A 11 -16.116 0.737 1.850 1.00 0.00 C ATOM 175 CE LYS A 11 -16.338 -0.599 1.138 1.00 0.00 C ATOM 176 NZ LYS A 11 -17.760 -0.947 1.406 1.00 0.00 N ATOM 0 H LYS A 11 -13.441 1.687 2.812 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.157 2.834 5.417 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.337 1.796 4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.646 2.642 3.376 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.496 0.103 3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.088 -0.276 3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.061 1.271 1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.451 1.369 1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.148 -0.512 0.068 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.665 -1.367 1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.988 -1.853 0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.910 -1.029 2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.377 -0.202 1.025 1.00 0.00 H new ATOM 190 N THR A 12 -13.045 -0.141 5.443 1.00 0.00 N ATOM 191 CA THR A 12 -12.802 -1.314 6.334 1.00 0.00 C ATOM 192 C THR A 12 -11.667 -1.013 7.314 1.00 0.00 C ATOM 193 O THR A 12 -11.649 -1.515 8.423 1.00 0.00 O ATOM 194 CB THR A 12 -12.409 -2.452 5.391 1.00 0.00 C ATOM 195 OG1 THR A 12 -13.357 -2.540 4.337 1.00 0.00 O ATOM 196 CG2 THR A 12 -12.379 -3.771 6.165 1.00 0.00 C ATOM 0 H THR A 12 -12.457 -0.100 4.611 1.00 0.00 H new ATOM 0 HA THR A 12 -13.677 -1.564 6.933 1.00 0.00 H new ATOM 0 HB THR A 12 -11.421 -2.255 4.975 1.00 0.00 H new ATOM 0 HG1 THR A 12 -13.106 -3.268 3.731 1.00 0.00 H new ATOM 0 HG21 THR A 12 -12.099 -4.581 5.492 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.651 -3.702 6.973 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.366 -3.971 6.582 1.00 0.00 H new ATOM 204 N LEU A 13 -10.718 -0.200 6.916 1.00 0.00 N ATOM 205 CA LEU A 13 -9.582 0.127 7.832 1.00 0.00 C ATOM 206 C LEU A 13 -9.121 1.572 7.620 1.00 0.00 C ATOM 207 O LEU A 13 -9.596 2.260 6.737 1.00 0.00 O ATOM 208 CB LEU A 13 -8.476 -0.858 7.449 1.00 0.00 C ATOM 209 CG LEU A 13 -7.758 -1.339 8.711 1.00 0.00 C ATOM 210 CD1 LEU A 13 -8.560 -2.472 9.353 1.00 0.00 C ATOM 211 CD2 LEU A 13 -6.365 -1.851 8.339 1.00 0.00 C ATOM 0 H LEU A 13 -10.681 0.249 6.001 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.859 0.042 8.883 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.901 -1.707 6.914 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.766 -0.379 6.775 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.667 -0.512 9.416 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.049 -2.815 10.252 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.554 -2.110 9.616 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.649 -3.299 8.649 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.852 -2.194 9.237 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.457 -2.678 7.635 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.792 -1.046 7.879 1.00 0.00 H new ATOM 223 N LYS A 14 -8.199 2.033 8.429 1.00 0.00 N ATOM 224 CA LYS A 14 -7.700 3.434 8.284 1.00 0.00 C ATOM 225 C LYS A 14 -6.408 3.628 9.083 1.00 0.00 C ATOM 226 O LYS A 14 -6.253 3.093 10.164 1.00 0.00 O ATOM 227 CB LYS A 14 -8.815 4.314 8.849 1.00 0.00 C ATOM 228 CG LYS A 14 -8.575 5.767 8.435 1.00 0.00 C ATOM 229 CD LYS A 14 -9.856 6.576 8.644 1.00 0.00 C ATOM 230 CE LYS A 14 -10.157 6.681 10.141 1.00 0.00 C ATOM 231 NZ LYS A 14 -11.532 7.250 10.219 1.00 0.00 N ATOM 0 H LYS A 14 -7.770 1.498 9.184 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.470 3.681 7.248 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.783 3.975 8.481 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.841 4.234 9.936 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.763 6.194 9.023 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.270 5.813 7.390 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.744 7.571 8.214 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.689 6.098 8.128 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.106 5.705 10.623 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.435 7.324 10.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.810 7.352 11.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.549 8.182 9.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.199 6.614 9.737 1.00 0.00 H new ATOM 245 N GLY A 15 -5.482 4.393 8.556 1.00 0.00 N ATOM 246 CA GLY A 15 -4.201 4.629 9.281 1.00 0.00 C ATOM 247 C GLY A 15 -3.027 4.480 8.313 1.00 0.00 C ATOM 248 O GLY A 15 -2.942 5.174 7.316 1.00 0.00 O ATOM 0 H GLY A 15 -5.561 4.863 7.654 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.199 5.627 9.720 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.100 3.919 10.102 1.00 0.00 H new ATOM 252 N GLU A 16 -2.119 3.582 8.602 1.00 0.00 N ATOM 253 CA GLU A 16 -0.942 3.383 7.705 1.00 0.00 C ATOM 254 C GLU A 16 -0.357 1.981 7.899 1.00 0.00 C ATOM 255 O GLU A 16 -0.481 1.389 8.955 1.00 0.00 O ATOM 256 CB GLU A 16 0.067 4.447 8.138 1.00 0.00 C ATOM 257 CG GLU A 16 1.122 4.625 7.046 1.00 0.00 C ATOM 258 CD GLU A 16 2.420 5.141 7.670 1.00 0.00 C ATOM 259 OE1 GLU A 16 2.535 6.343 7.842 1.00 0.00 O ATOM 260 OE2 GLU A 16 3.277 4.324 7.966 1.00 0.00 O ATOM 0 H GLU A 16 -2.143 2.977 9.423 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.206 3.473 6.651 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.443 5.392 8.323 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.543 4.153 9.073 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.301 3.676 6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.765 5.326 6.291 1.00 0.00 H new ATOM 267 N THR A 17 0.279 1.449 6.886 1.00 0.00 N ATOM 268 CA THR A 17 0.877 0.086 7.002 1.00 0.00 C ATOM 269 C THR A 17 2.253 0.052 6.330 1.00 0.00 C ATOM 270 O THR A 17 2.466 0.672 5.306 1.00 0.00 O ATOM 271 CB THR A 17 -0.100 -0.838 6.273 1.00 0.00 C ATOM 272 OG1 THR A 17 -1.432 -0.481 6.614 1.00 0.00 O ATOM 273 CG2 THR A 17 0.163 -2.286 6.685 1.00 0.00 C ATOM 0 H THR A 17 0.410 1.902 5.981 1.00 0.00 H new ATOM 0 HA THR A 17 1.024 -0.214 8.040 1.00 0.00 H new ATOM 0 HB THR A 17 0.038 -0.737 5.197 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.047 -1.179 6.306 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.533 -2.944 6.165 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.185 -2.559 6.423 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.025 -2.389 7.761 1.00 0.00 H new ATOM 281 N THR A 18 3.184 -0.669 6.902 1.00 0.00 N ATOM 282 CA THR A 18 4.551 -0.747 6.303 1.00 0.00 C ATOM 283 C THR A 18 4.937 -2.208 6.056 1.00 0.00 C ATOM 284 O THR A 18 4.465 -3.105 6.729 1.00 0.00 O ATOM 285 CB THR A 18 5.475 -0.118 7.347 1.00 0.00 C ATOM 286 OG1 THR A 18 5.346 -0.819 8.576 1.00 0.00 O ATOM 287 CG2 THR A 18 5.094 1.349 7.552 1.00 0.00 C ATOM 0 H THR A 18 3.056 -1.207 7.759 1.00 0.00 H new ATOM 0 HA THR A 18 4.612 -0.236 5.342 1.00 0.00 H new ATOM 0 HB THR A 18 6.507 -0.178 7.001 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.939 -0.418 9.245 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.753 1.796 8.296 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.195 1.886 6.609 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.062 1.412 7.897 1.00 0.00 H new ATOM 295 N THR A 19 5.794 -2.450 5.095 1.00 0.00 N ATOM 296 CA THR A 19 6.219 -3.851 4.798 1.00 0.00 C ATOM 297 C THR A 19 7.636 -3.864 4.215 1.00 0.00 C ATOM 298 O THR A 19 8.008 -2.997 3.447 1.00 0.00 O ATOM 299 CB THR A 19 5.203 -4.373 3.774 1.00 0.00 C ATOM 300 OG1 THR A 19 5.531 -5.712 3.429 1.00 0.00 O ATOM 301 CG2 THR A 19 5.225 -3.502 2.514 1.00 0.00 C ATOM 0 H THR A 19 6.218 -1.736 4.503 1.00 0.00 H new ATOM 0 HA THR A 19 6.242 -4.472 5.693 1.00 0.00 H new ATOM 0 HB THR A 19 4.205 -4.336 4.211 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.784 -5.754 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.499 -3.883 1.795 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.970 -2.475 2.777 1.00 0.00 H new ATOM 0 HG23 THR A 19 6.221 -3.527 2.072 1.00 0.00 H new ATOM 309 N GLU A 20 8.425 -4.843 4.578 1.00 0.00 N ATOM 310 CA GLU A 20 9.822 -4.919 4.051 1.00 0.00 C ATOM 311 C GLU A 20 9.821 -5.452 2.613 1.00 0.00 C ATOM 312 O GLU A 20 9.464 -6.588 2.363 1.00 0.00 O ATOM 313 CB GLU A 20 10.556 -5.885 4.992 1.00 0.00 C ATOM 314 CG GLU A 20 9.866 -7.259 4.989 1.00 0.00 C ATOM 315 CD GLU A 20 9.607 -7.715 6.429 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.557 -8.111 7.084 1.00 0.00 O ATOM 317 OE2 GLU A 20 8.464 -7.659 6.850 1.00 0.00 O ATOM 0 H GLU A 20 8.162 -5.594 5.217 1.00 0.00 H new ATOM 0 HA GLU A 20 10.304 -3.942 4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.594 -5.991 4.678 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.569 -5.479 6.003 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.925 -7.202 4.441 1.00 0.00 H new ATOM 0 HG3 GLU A 20 10.491 -7.989 4.474 1.00 0.00 H new ATOM 324 N ALA A 21 10.220 -4.637 1.668 1.00 0.00 N ATOM 325 CA ALA A 21 10.248 -5.086 0.245 1.00 0.00 C ATOM 326 C ALA A 21 11.471 -4.503 -0.465 1.00 0.00 C ATOM 327 O ALA A 21 11.828 -3.359 -0.259 1.00 0.00 O ATOM 328 CB ALA A 21 8.960 -4.535 -0.371 1.00 0.00 C ATOM 0 H ALA A 21 10.528 -3.677 1.823 1.00 0.00 H new ATOM 0 HA ALA A 21 10.311 -6.170 0.155 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.906 -4.824 -1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.100 -4.941 0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.955 -3.448 -0.293 1.00 0.00 H new ATOM 334 N VAL A 22 12.115 -5.281 -1.300 1.00 0.00 N ATOM 335 CA VAL A 22 13.317 -4.780 -2.031 1.00 0.00 C ATOM 336 C VAL A 22 12.965 -3.516 -2.828 1.00 0.00 C ATOM 337 O VAL A 22 13.757 -2.601 -2.940 1.00 0.00 O ATOM 338 CB VAL A 22 13.720 -5.925 -2.967 1.00 0.00 C ATOM 339 CG1 VAL A 22 14.046 -7.173 -2.144 1.00 0.00 C ATOM 340 CG2 VAL A 22 12.577 -6.244 -3.940 1.00 0.00 C ATOM 0 H VAL A 22 11.857 -6.246 -1.507 1.00 0.00 H new ATOM 0 HA VAL A 22 14.129 -4.507 -1.357 1.00 0.00 H new ATOM 0 HB VAL A 22 14.598 -5.619 -3.536 1.00 0.00 H new ATOM 0 HG11 VAL A 22 14.332 -7.985 -2.812 1.00 0.00 H new ATOM 0 HG12 VAL A 22 14.870 -6.955 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.169 -7.469 -1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.877 -7.059 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.692 -6.540 -3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 22 12.349 -5.360 -4.536 1.00 0.00 H new ATOM 350 N ASP A 23 11.775 -3.465 -3.375 1.00 0.00 N ATOM 351 CA ASP A 23 11.348 -2.268 -4.162 1.00 0.00 C ATOM 352 C ASP A 23 9.865 -2.387 -4.531 1.00 0.00 C ATOM 353 O ASP A 23 9.177 -3.285 -4.084 1.00 0.00 O ATOM 354 CB ASP A 23 12.220 -2.274 -5.421 1.00 0.00 C ATOM 355 CG ASP A 23 12.411 -0.842 -5.923 1.00 0.00 C ATOM 356 OD1 ASP A 23 11.442 -0.263 -6.386 1.00 0.00 O ATOM 357 OD2 ASP A 23 13.523 -0.348 -5.837 1.00 0.00 O ATOM 0 H ASP A 23 11.077 -4.206 -3.309 1.00 0.00 H new ATOM 0 HA ASP A 23 11.466 -1.342 -3.599 1.00 0.00 H new ATOM 0 HB2 ASP A 23 13.188 -2.725 -5.202 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.753 -2.882 -6.196 1.00 0.00 H new ATOM 362 N ALA A 24 9.367 -1.482 -5.338 1.00 0.00 N ATOM 363 CA ALA A 24 7.926 -1.524 -5.737 1.00 0.00 C ATOM 364 C ALA A 24 7.554 -2.887 -6.338 1.00 0.00 C ATOM 365 O ALA A 24 6.399 -3.268 -6.355 1.00 0.00 O ATOM 366 CB ALA A 24 7.767 -0.420 -6.784 1.00 0.00 C ATOM 0 H ALA A 24 9.901 -0.711 -5.740 1.00 0.00 H new ATOM 0 HA ALA A 24 7.271 -1.378 -4.878 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.732 -0.389 -7.126 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.032 0.541 -6.343 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.423 -0.624 -7.630 1.00 0.00 H new ATOM 372 N ALA A 25 8.521 -3.619 -6.835 1.00 0.00 N ATOM 373 CA ALA A 25 8.221 -4.956 -7.441 1.00 0.00 C ATOM 374 C ALA A 25 7.573 -5.882 -6.405 1.00 0.00 C ATOM 375 O ALA A 25 6.822 -6.776 -6.748 1.00 0.00 O ATOM 376 CB ALA A 25 9.577 -5.512 -7.880 1.00 0.00 C ATOM 0 H ALA A 25 9.505 -3.350 -6.848 1.00 0.00 H new ATOM 0 HA ALA A 25 7.523 -4.877 -8.275 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.438 -6.493 -8.335 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.030 -4.836 -8.606 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.231 -5.604 -7.013 1.00 0.00 H new ATOM 382 N THR A 26 7.862 -5.678 -5.144 1.00 0.00 N ATOM 383 CA THR A 26 7.267 -6.549 -4.083 1.00 0.00 C ATOM 384 C THR A 26 6.363 -5.735 -3.148 1.00 0.00 C ATOM 385 O THR A 26 5.502 -6.280 -2.483 1.00 0.00 O ATOM 386 CB THR A 26 8.465 -7.107 -3.313 1.00 0.00 C ATOM 387 OG1 THR A 26 9.446 -7.563 -4.234 1.00 0.00 O ATOM 388 CG2 THR A 26 8.009 -8.271 -2.431 1.00 0.00 C ATOM 0 H THR A 26 8.485 -4.946 -4.803 1.00 0.00 H new ATOM 0 HA THR A 26 6.644 -7.336 -4.508 1.00 0.00 H new ATOM 0 HB THR A 26 8.892 -6.325 -2.685 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.140 -8.061 -3.753 1.00 0.00 H new ATOM 0 HG21 THR A 26 8.863 -8.668 -1.883 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.256 -7.920 -1.725 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.582 -9.056 -3.056 1.00 0.00 H new ATOM 396 N ALA A 27 6.553 -4.439 -3.087 1.00 0.00 N ATOM 397 CA ALA A 27 5.706 -3.589 -2.188 1.00 0.00 C ATOM 398 C ALA A 27 4.221 -3.754 -2.529 1.00 0.00 C ATOM 399 O ALA A 27 3.440 -4.218 -1.720 1.00 0.00 O ATOM 400 CB ALA A 27 6.159 -2.152 -2.451 1.00 0.00 C ATOM 0 H ALA A 27 7.258 -3.932 -3.621 1.00 0.00 H new ATOM 0 HA ALA A 27 5.820 -3.868 -1.141 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.583 -1.469 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.218 -2.055 -2.213 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.000 -1.907 -3.501 1.00 0.00 H new ATOM 406 N GLU A 28 3.828 -3.379 -3.721 1.00 0.00 N ATOM 407 CA GLU A 28 2.391 -3.515 -4.121 1.00 0.00 C ATOM 408 C GLU A 28 1.963 -4.981 -4.051 1.00 0.00 C ATOM 409 O GLU A 28 0.850 -5.287 -3.675 1.00 0.00 O ATOM 410 CB GLU A 28 2.320 -2.998 -5.559 1.00 0.00 C ATOM 411 CG GLU A 28 0.988 -2.277 -5.775 1.00 0.00 C ATOM 412 CD GLU A 28 1.010 -1.558 -7.125 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.065 -1.072 -7.499 1.00 0.00 O ATOM 414 OE2 GLU A 28 -0.029 -1.505 -7.762 1.00 0.00 O ATOM 0 H GLU A 28 4.440 -2.984 -4.436 1.00 0.00 H new ATOM 0 HA GLU A 28 1.726 -2.958 -3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.150 -2.319 -5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.415 -3.827 -6.260 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.166 -2.992 -5.745 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.816 -1.560 -4.972 1.00 0.00 H new ATOM 421 N LYS A 29 2.842 -5.889 -4.398 1.00 0.00 N ATOM 422 CA LYS A 29 2.488 -7.344 -4.340 1.00 0.00 C ATOM 423 C LYS A 29 2.058 -7.722 -2.917 1.00 0.00 C ATOM 424 O LYS A 29 1.079 -8.418 -2.717 1.00 0.00 O ATOM 425 CB LYS A 29 3.768 -8.085 -4.729 1.00 0.00 C ATOM 426 CG LYS A 29 3.450 -9.560 -4.979 1.00 0.00 C ATOM 427 CD LYS A 29 4.754 -10.343 -5.149 1.00 0.00 C ATOM 428 CE LYS A 29 4.437 -11.829 -5.325 1.00 0.00 C ATOM 429 NZ LYS A 29 5.456 -12.329 -6.290 1.00 0.00 N ATOM 0 H LYS A 29 3.789 -5.687 -4.719 1.00 0.00 H new ATOM 0 HA LYS A 29 1.660 -7.595 -5.003 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.201 -7.639 -5.624 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.510 -7.992 -3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.876 -9.965 -4.146 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.833 -9.663 -5.871 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.303 -9.972 -6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.394 -10.197 -4.279 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.498 -12.361 -4.375 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.427 -11.974 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.303 -13.343 -6.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.369 -11.809 -7.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.408 -12.184 -5.896 1.00 0.00 H new ATOM 443 N VAL A 30 2.780 -7.252 -1.933 1.00 0.00 N ATOM 444 CA VAL A 30 2.422 -7.560 -0.516 1.00 0.00 C ATOM 445 C VAL A 30 1.265 -6.662 -0.070 1.00 0.00 C ATOM 446 O VAL A 30 0.294 -7.125 0.499 1.00 0.00 O ATOM 447 CB VAL A 30 3.692 -7.253 0.291 1.00 0.00 C ATOM 448 CG1 VAL A 30 3.424 -7.442 1.789 1.00 0.00 C ATOM 449 CG2 VAL A 30 4.811 -8.201 -0.146 1.00 0.00 C ATOM 0 H VAL A 30 3.606 -6.665 -2.051 1.00 0.00 H new ATOM 0 HA VAL A 30 2.099 -8.592 -0.379 1.00 0.00 H new ATOM 0 HB VAL A 30 3.988 -6.220 0.109 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.331 -7.222 2.352 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.629 -6.767 2.104 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.121 -8.472 1.977 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.714 -7.986 0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.505 -9.232 0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.012 -8.062 -1.208 1.00 0.00 H new ATOM 459 N PHE A 31 1.367 -5.381 -0.322 1.00 0.00 N ATOM 460 CA PHE A 31 0.276 -4.447 0.091 1.00 0.00 C ATOM 461 C PHE A 31 -1.032 -4.818 -0.609 1.00 0.00 C ATOM 462 O PHE A 31 -2.102 -4.662 -0.051 1.00 0.00 O ATOM 463 CB PHE A 31 0.741 -3.050 -0.338 1.00 0.00 C ATOM 464 CG PHE A 31 1.592 -2.423 0.749 1.00 0.00 C ATOM 465 CD1 PHE A 31 1.160 -2.429 2.084 1.00 0.00 C ATOM 466 CD2 PHE A 31 2.814 -1.826 0.416 1.00 0.00 C ATOM 467 CE1 PHE A 31 1.948 -1.840 3.079 1.00 0.00 C ATOM 468 CE2 PHE A 31 3.601 -1.239 1.413 1.00 0.00 C ATOM 469 CZ PHE A 31 3.169 -1.246 2.744 1.00 0.00 C ATOM 0 H PHE A 31 2.157 -4.943 -0.795 1.00 0.00 H new ATOM 0 HA PHE A 31 0.088 -4.493 1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.313 -3.118 -1.264 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.123 -2.418 -0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.218 -2.889 2.344 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.149 -1.819 -0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.613 -1.844 4.106 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.544 -0.780 1.155 1.00 0.00 H new ATOM 0 HZ PHE A 31 3.778 -0.793 3.512 1.00 0.00 H new ATOM 479 N LYS A 32 -0.958 -5.321 -1.818 1.00 0.00 N ATOM 480 CA LYS A 32 -2.208 -5.713 -2.535 1.00 0.00 C ATOM 481 C LYS A 32 -2.880 -6.856 -1.771 1.00 0.00 C ATOM 482 O LYS A 32 -4.080 -6.864 -1.573 1.00 0.00 O ATOM 483 CB LYS A 32 -1.771 -6.180 -3.925 1.00 0.00 C ATOM 484 CG LYS A 32 -1.611 -4.968 -4.846 1.00 0.00 C ATOM 485 CD LYS A 32 -0.944 -5.402 -6.153 1.00 0.00 C ATOM 486 CE LYS A 32 -1.927 -6.234 -6.979 1.00 0.00 C ATOM 487 NZ LYS A 32 -1.085 -6.926 -7.994 1.00 0.00 N ATOM 0 H LYS A 32 -0.092 -5.475 -2.334 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.920 -4.891 -2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.830 -6.725 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.509 -6.868 -4.337 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.585 -4.524 -5.053 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.010 -4.203 -4.356 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.627 -4.526 -6.720 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.048 -5.985 -5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.461 -6.950 -6.354 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.678 -5.602 -7.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.688 -7.518 -8.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.594 -6.219 -8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.384 -7.525 -7.513 1.00 0.00 H new ATOM 501 N GLN A 33 -2.100 -7.809 -1.324 1.00 0.00 N ATOM 502 CA GLN A 33 -2.675 -8.949 -0.547 1.00 0.00 C ATOM 503 C GLN A 33 -3.257 -8.425 0.764 1.00 0.00 C ATOM 504 O GLN A 33 -4.240 -8.930 1.273 1.00 0.00 O ATOM 505 CB GLN A 33 -1.499 -9.894 -0.281 1.00 0.00 C ATOM 506 CG GLN A 33 -2.005 -11.157 0.419 1.00 0.00 C ATOM 507 CD GLN A 33 -2.802 -12.006 -0.573 1.00 0.00 C ATOM 508 OE1 GLN A 33 -2.245 -12.834 -1.266 1.00 0.00 O ATOM 509 NE2 GLN A 33 -4.092 -11.834 -0.671 1.00 0.00 N ATOM 0 H GLN A 33 -1.090 -7.846 -1.464 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.478 -9.458 -1.080 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -1.011 -10.157 -1.219 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.752 -9.397 0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.165 -11.730 0.811 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.632 -10.888 1.269 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.559 -11.139 -0.089 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.633 -12.395 -1.329 1.00 0.00 H new ATOM 518 N TYR A 34 -2.657 -7.399 1.293 1.00 0.00 N ATOM 519 CA TYR A 34 -3.156 -6.790 2.562 1.00 0.00 C ATOM 520 C TYR A 34 -4.515 -6.126 2.291 1.00 0.00 C ATOM 521 O TYR A 34 -5.504 -6.427 2.932 1.00 0.00 O ATOM 522 CB TYR A 34 -2.066 -5.762 2.951 1.00 0.00 C ATOM 523 CG TYR A 34 -2.616 -4.685 3.865 1.00 0.00 C ATOM 524 CD1 TYR A 34 -2.686 -4.907 5.242 1.00 0.00 C ATOM 525 CD2 TYR A 34 -3.056 -3.471 3.326 1.00 0.00 C ATOM 526 CE1 TYR A 34 -3.199 -3.913 6.085 1.00 0.00 C ATOM 527 CE2 TYR A 34 -3.568 -2.476 4.165 1.00 0.00 C ATOM 528 CZ TYR A 34 -3.639 -2.697 5.547 1.00 0.00 C ATOM 529 OH TYR A 34 -4.145 -1.717 6.377 1.00 0.00 O ATOM 0 H TYR A 34 -1.832 -6.948 0.898 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.316 -7.506 3.368 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.242 -6.275 3.447 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.660 -5.303 2.050 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.345 -5.844 5.656 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -3.000 -3.302 2.261 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.255 -4.084 7.150 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.908 -1.539 3.749 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.721 -1.783 7.258 1.00 0.00 H new ATOM 539 N ALA A 35 -4.558 -5.227 1.342 1.00 0.00 N ATOM 540 CA ALA A 35 -5.841 -4.533 1.014 1.00 0.00 C ATOM 541 C ALA A 35 -6.900 -5.551 0.583 1.00 0.00 C ATOM 542 O ALA A 35 -8.052 -5.453 0.956 1.00 0.00 O ATOM 543 CB ALA A 35 -5.504 -3.593 -0.143 1.00 0.00 C ATOM 0 H ALA A 35 -3.757 -4.942 0.778 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.246 -3.995 1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.399 -3.047 -0.441 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.736 -2.887 0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.136 -4.174 -0.988 1.00 0.00 H new ATOM 549 N ASN A 36 -6.516 -6.526 -0.205 1.00 0.00 N ATOM 550 CA ASN A 36 -7.494 -7.555 -0.673 1.00 0.00 C ATOM 551 C ASN A 36 -8.167 -8.244 0.521 1.00 0.00 C ATOM 552 O ASN A 36 -9.344 -8.550 0.488 1.00 0.00 O ATOM 553 CB ASN A 36 -6.669 -8.565 -1.475 1.00 0.00 C ATOM 554 CG ASN A 36 -6.768 -8.242 -2.968 1.00 0.00 C ATOM 555 OD1 ASN A 36 -7.748 -7.681 -3.417 1.00 0.00 O ATOM 556 ND2 ASN A 36 -5.787 -8.575 -3.762 1.00 0.00 N ATOM 0 H ASN A 36 -5.563 -6.653 -0.545 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.290 -7.112 -1.272 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.628 -8.535 -1.155 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -7.031 -9.576 -1.287 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.843 -8.364 -4.758 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.964 -9.046 -3.386 1.00 0.00 H new ATOM 563 N ASP A 37 -7.424 -8.488 1.571 1.00 0.00 N ATOM 564 CA ASP A 37 -8.012 -9.160 2.772 1.00 0.00 C ATOM 565 C ASP A 37 -9.142 -8.308 3.357 1.00 0.00 C ATOM 566 O ASP A 37 -10.147 -8.823 3.812 1.00 0.00 O ATOM 567 CB ASP A 37 -6.861 -9.282 3.772 1.00 0.00 C ATOM 568 CG ASP A 37 -7.219 -10.318 4.840 1.00 0.00 C ATOM 569 OD1 ASP A 37 -7.088 -11.498 4.560 1.00 0.00 O ATOM 570 OD2 ASP A 37 -7.618 -9.913 5.919 1.00 0.00 O ATOM 0 H ASP A 37 -6.435 -8.251 1.649 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.440 -10.132 2.527 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -5.947 -9.577 3.256 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.666 -8.316 4.238 1.00 0.00 H new ATOM 575 N ASN A 38 -8.982 -7.008 3.350 1.00 0.00 N ATOM 576 CA ASN A 38 -10.041 -6.113 3.906 1.00 0.00 C ATOM 577 C ASN A 38 -11.019 -5.703 2.802 1.00 0.00 C ATOM 578 O ASN A 38 -12.189 -5.477 3.051 1.00 0.00 O ATOM 579 CB ASN A 38 -9.287 -4.892 4.435 1.00 0.00 C ATOM 580 CG ASN A 38 -8.534 -5.271 5.712 1.00 0.00 C ATOM 581 OD1 ASN A 38 -8.985 -4.987 6.804 1.00 0.00 O ATOM 582 ND2 ASN A 38 -7.398 -5.905 5.621 1.00 0.00 N ATOM 0 H ASN A 38 -8.161 -6.528 2.982 1.00 0.00 H new ATOM 0 HA ASN A 38 -10.628 -6.600 4.685 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -8.588 -4.529 3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -9.985 -4.080 4.639 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.888 -6.162 6.466 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.019 -6.144 4.705 1.00 0.00 H new ATOM 589 N GLY A 39 -10.546 -5.608 1.587 1.00 0.00 N ATOM 590 CA GLY A 39 -11.437 -5.215 0.457 1.00 0.00 C ATOM 591 C GLY A 39 -11.185 -3.752 0.086 1.00 0.00 C ATOM 592 O GLY A 39 -12.111 -2.993 -0.129 1.00 0.00 O ATOM 0 H GLY A 39 -9.576 -5.787 1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.251 -5.856 -0.405 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.481 -5.354 0.739 1.00 0.00 H new ATOM 596 N ILE A 40 -9.939 -3.352 0.006 1.00 0.00 N ATOM 597 CA ILE A 40 -9.627 -1.936 -0.354 1.00 0.00 C ATOM 598 C ILE A 40 -9.366 -1.819 -1.860 1.00 0.00 C ATOM 599 O ILE A 40 -8.291 -1.440 -2.285 1.00 0.00 O ATOM 600 CB ILE A 40 -8.376 -1.575 0.460 1.00 0.00 C ATOM 601 CG1 ILE A 40 -8.726 -1.638 1.953 1.00 0.00 C ATOM 602 CG2 ILE A 40 -7.907 -0.154 0.102 1.00 0.00 C ATOM 603 CD1 ILE A 40 -7.482 -1.362 2.807 1.00 0.00 C ATOM 0 H ILE A 40 -9.126 -3.945 0.174 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.452 -1.260 -0.129 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.575 -2.278 0.232 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -9.501 -0.907 2.182 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -9.131 -2.620 2.197 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -7.019 0.094 0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.669 -0.106 -0.961 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -8.700 0.559 0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.748 -1.410 3.863 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.719 -2.109 2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.095 -0.370 2.575 1.00 0.00 H new ATOM 615 N ASP A 41 -10.352 -2.122 -2.666 1.00 0.00 N ATOM 616 CA ASP A 41 -10.177 -2.008 -4.144 1.00 0.00 C ATOM 617 C ASP A 41 -10.433 -0.559 -4.565 1.00 0.00 C ATOM 618 O ASP A 41 -11.317 -0.274 -5.351 1.00 0.00 O ATOM 619 CB ASP A 41 -11.226 -2.945 -4.746 1.00 0.00 C ATOM 620 CG ASP A 41 -10.579 -4.290 -5.079 1.00 0.00 C ATOM 621 OD1 ASP A 41 -9.926 -4.373 -6.106 1.00 0.00 O ATOM 622 OD2 ASP A 41 -10.747 -5.215 -4.301 1.00 0.00 O ATOM 0 H ASP A 41 -11.271 -2.444 -2.363 1.00 0.00 H new ATOM 0 HA ASP A 41 -9.174 -2.275 -4.477 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -12.047 -3.089 -4.043 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -11.651 -2.501 -5.646 1.00 0.00 H new ATOM 627 N GLY A 42 -9.670 0.356 -4.027 1.00 0.00 N ATOM 628 CA GLY A 42 -9.858 1.796 -4.359 1.00 0.00 C ATOM 629 C GLY A 42 -9.027 2.167 -5.584 1.00 0.00 C ATOM 630 O GLY A 42 -8.943 1.424 -6.543 1.00 0.00 O ATOM 0 H GLY A 42 -8.918 0.163 -3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.912 1.998 -4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.564 2.414 -3.510 1.00 0.00 H new ATOM 634 N GLU A 43 -8.405 3.315 -5.545 1.00 0.00 N ATOM 635 CA GLU A 43 -7.565 3.761 -6.679 1.00 0.00 C ATOM 636 C GLU A 43 -6.115 3.847 -6.219 1.00 0.00 C ATOM 637 O GLU A 43 -5.731 4.760 -5.511 1.00 0.00 O ATOM 638 CB GLU A 43 -8.101 5.140 -7.067 1.00 0.00 C ATOM 639 CG GLU A 43 -9.495 4.997 -7.685 1.00 0.00 C ATOM 640 CD GLU A 43 -9.386 5.006 -9.212 1.00 0.00 C ATOM 641 OE1 GLU A 43 -8.397 4.501 -9.719 1.00 0.00 O ATOM 642 OE2 GLU A 43 -10.293 5.518 -9.848 1.00 0.00 O ATOM 0 H GLU A 43 -8.448 3.967 -4.762 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.600 3.077 -7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.146 5.784 -6.188 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.425 5.617 -7.777 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.959 4.069 -7.349 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -10.137 5.813 -7.352 1.00 0.00 H new ATOM 649 N TRP A 44 -5.320 2.882 -6.587 1.00 0.00 N ATOM 650 CA TRP A 44 -3.903 2.870 -6.146 1.00 0.00 C ATOM 651 C TRP A 44 -3.067 3.918 -6.868 1.00 0.00 C ATOM 652 O TRP A 44 -3.233 4.181 -8.044 1.00 0.00 O ATOM 653 CB TRP A 44 -3.398 1.465 -6.454 1.00 0.00 C ATOM 654 CG TRP A 44 -3.970 0.543 -5.437 1.00 0.00 C ATOM 655 CD1 TRP A 44 -5.268 0.174 -5.373 1.00 0.00 C ATOM 656 CD2 TRP A 44 -3.298 -0.107 -4.323 1.00 0.00 C ATOM 657 NE1 TRP A 44 -5.436 -0.669 -4.290 1.00 0.00 N ATOM 658 CE2 TRP A 44 -4.251 -0.870 -3.611 1.00 0.00 C ATOM 659 CE3 TRP A 44 -1.968 -0.109 -3.866 1.00 0.00 C ATOM 660 CZ2 TRP A 44 -3.898 -1.609 -2.485 1.00 0.00 C ATOM 661 CZ3 TRP A 44 -1.608 -0.855 -2.731 1.00 0.00 C ATOM 662 CH2 TRP A 44 -2.572 -1.602 -2.041 1.00 0.00 C ATOM 0 H TRP A 44 -5.595 2.097 -7.178 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.822 3.115 -5.087 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -3.699 1.162 -7.457 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.309 1.436 -6.426 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -6.045 0.486 -6.055 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -6.326 -1.091 -4.025 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.219 0.466 -4.390 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.644 -2.184 -1.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.584 -0.853 -2.389 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.291 -2.172 -1.167 1.00 0.00 H new ATOM 673 N THR A 45 -2.151 4.498 -6.150 1.00 0.00 N ATOM 674 CA THR A 45 -1.247 5.522 -6.729 1.00 0.00 C ATOM 675 C THR A 45 0.025 5.558 -5.891 1.00 0.00 C ATOM 676 O THR A 45 -0.025 5.598 -4.675 1.00 0.00 O ATOM 677 CB THR A 45 -1.997 6.848 -6.633 1.00 0.00 C ATOM 678 OG1 THR A 45 -2.630 6.946 -5.365 1.00 0.00 O ATOM 679 CG2 THR A 45 -3.049 6.924 -7.742 1.00 0.00 C ATOM 0 H THR A 45 -1.988 4.300 -5.163 1.00 0.00 H new ATOM 0 HA THR A 45 -0.973 5.314 -7.763 1.00 0.00 H new ATOM 0 HB THR A 45 -1.292 7.672 -6.748 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.110 7.798 -5.304 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.584 7.871 -7.672 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.559 6.855 -8.713 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.754 6.100 -7.631 1.00 0.00 H new ATOM 687 N TYR A 46 1.158 5.519 -6.526 1.00 0.00 N ATOM 688 CA TYR A 46 2.441 5.521 -5.770 1.00 0.00 C ATOM 689 C TYR A 46 3.115 6.898 -5.884 1.00 0.00 C ATOM 690 O TYR A 46 3.225 7.460 -6.957 1.00 0.00 O ATOM 691 CB TYR A 46 3.264 4.404 -6.445 1.00 0.00 C ATOM 692 CG TYR A 46 4.740 4.513 -6.115 1.00 0.00 C ATOM 693 CD1 TYR A 46 5.545 5.408 -6.829 1.00 0.00 C ATOM 694 CD2 TYR A 46 5.303 3.714 -5.112 1.00 0.00 C ATOM 695 CE1 TYR A 46 6.910 5.504 -6.543 1.00 0.00 C ATOM 696 CE2 TYR A 46 6.667 3.812 -4.824 1.00 0.00 C ATOM 697 CZ TYR A 46 7.472 4.707 -5.541 1.00 0.00 C ATOM 698 OH TYR A 46 8.820 4.801 -5.262 1.00 0.00 O ATOM 0 H TYR A 46 1.254 5.486 -7.541 1.00 0.00 H new ATOM 0 HA TYR A 46 2.325 5.342 -4.701 1.00 0.00 H new ATOM 0 HB2 TYR A 46 2.890 3.432 -6.123 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.129 4.455 -7.525 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.111 6.025 -7.602 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.683 3.022 -4.561 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.530 6.194 -7.096 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.101 3.198 -4.049 1.00 0.00 H new ATOM 0 HH TYR A 46 9.131 5.710 -5.454 1.00 0.00 H new ATOM 708 N ASP A 47 3.566 7.431 -4.778 1.00 0.00 N ATOM 709 CA ASP A 47 4.238 8.763 -4.800 1.00 0.00 C ATOM 710 C ASP A 47 5.752 8.585 -4.657 1.00 0.00 C ATOM 711 O ASP A 47 6.244 8.214 -3.606 1.00 0.00 O ATOM 712 CB ASP A 47 3.671 9.514 -3.596 1.00 0.00 C ATOM 713 CG ASP A 47 2.264 10.017 -3.924 1.00 0.00 C ATOM 714 OD1 ASP A 47 2.157 11.104 -4.467 1.00 0.00 O ATOM 715 OD2 ASP A 47 1.318 9.306 -3.626 1.00 0.00 O ATOM 0 H ASP A 47 3.497 6.998 -3.857 1.00 0.00 H new ATOM 0 HA ASP A 47 4.064 9.301 -5.732 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.640 8.858 -2.726 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.318 10.353 -3.340 1.00 0.00 H new ATOM 720 N ASP A 48 6.489 8.843 -5.707 1.00 0.00 N ATOM 721 CA ASP A 48 7.976 8.690 -5.643 1.00 0.00 C ATOM 722 C ASP A 48 8.579 9.692 -4.651 1.00 0.00 C ATOM 723 O ASP A 48 9.680 9.508 -4.168 1.00 0.00 O ATOM 724 CB ASP A 48 8.474 8.977 -7.061 1.00 0.00 C ATOM 725 CG ASP A 48 9.713 8.128 -7.350 1.00 0.00 C ATOM 726 OD1 ASP A 48 9.549 7.019 -7.831 1.00 0.00 O ATOM 727 OD2 ASP A 48 10.806 8.602 -7.085 1.00 0.00 O ATOM 0 H ASP A 48 6.126 9.154 -6.608 1.00 0.00 H new ATOM 0 HA ASP A 48 8.266 7.696 -5.303 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.690 8.753 -7.785 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.713 10.035 -7.166 1.00 0.00 H new ATOM 732 N ALA A 49 7.870 10.756 -4.347 1.00 0.00 N ATOM 733 CA ALA A 49 8.401 11.777 -3.391 1.00 0.00 C ATOM 734 C ALA A 49 8.842 11.121 -2.077 1.00 0.00 C ATOM 735 O ALA A 49 9.833 11.508 -1.485 1.00 0.00 O ATOM 736 CB ALA A 49 7.236 12.738 -3.140 1.00 0.00 C ATOM 0 H ALA A 49 6.944 10.960 -4.722 1.00 0.00 H new ATOM 0 HA ALA A 49 9.276 12.287 -3.794 1.00 0.00 H new ATOM 0 HB1 ALA A 49 7.550 13.517 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 49 6.930 13.193 -4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.397 12.189 -2.713 1.00 0.00 H new ATOM 742 N THR A 50 8.113 10.134 -1.621 1.00 0.00 N ATOM 743 CA THR A 50 8.485 9.451 -0.345 1.00 0.00 C ATOM 744 C THR A 50 8.094 7.968 -0.386 1.00 0.00 C ATOM 745 O THR A 50 7.977 7.325 0.639 1.00 0.00 O ATOM 746 CB THR A 50 7.692 10.183 0.740 1.00 0.00 C ATOM 747 OG1 THR A 50 6.303 10.089 0.452 1.00 0.00 O ATOM 748 CG2 THR A 50 8.109 11.654 0.779 1.00 0.00 C ATOM 0 H THR A 50 7.276 9.772 -2.077 1.00 0.00 H new ATOM 0 HA THR A 50 9.559 9.484 -0.165 1.00 0.00 H new ATOM 0 HB THR A 50 7.896 9.727 1.709 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.793 10.556 1.146 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.542 12.172 1.553 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.174 11.725 1.000 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.908 12.115 -0.188 1.00 0.00 H new ATOM 756 N LYS A 51 7.894 7.415 -1.563 1.00 0.00 N ATOM 757 CA LYS A 51 7.513 5.966 -1.677 1.00 0.00 C ATOM 758 C LYS A 51 6.326 5.639 -0.761 1.00 0.00 C ATOM 759 O LYS A 51 6.505 5.193 0.358 1.00 0.00 O ATOM 760 CB LYS A 51 8.761 5.185 -1.237 1.00 0.00 C ATOM 761 CG LYS A 51 9.294 4.353 -2.409 1.00 0.00 C ATOM 762 CD LYS A 51 10.467 5.085 -3.067 1.00 0.00 C ATOM 763 CE LYS A 51 11.704 4.976 -2.173 1.00 0.00 C ATOM 764 NZ LYS A 51 12.830 5.472 -3.013 1.00 0.00 N ATOM 0 H LYS A 51 7.979 7.907 -2.453 1.00 0.00 H new ATOM 0 HA LYS A 51 7.204 5.709 -2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.530 5.876 -0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.516 4.533 -0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.616 3.373 -2.056 1.00 0.00 H new ATOM 0 HG3 LYS A 51 8.502 4.185 -3.139 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.674 4.655 -4.047 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.212 6.133 -3.227 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.592 5.575 -1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.872 3.947 -1.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.715 5.428 -2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.917 4.879 -3.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.645 6.456 -3.295 1.00 0.00 H new ATOM 778 N THR A 52 5.121 5.858 -1.225 1.00 0.00 N ATOM 779 CA THR A 52 3.932 5.559 -0.373 1.00 0.00 C ATOM 780 C THR A 52 2.717 5.199 -1.232 1.00 0.00 C ATOM 781 O THR A 52 2.098 6.057 -1.832 1.00 0.00 O ATOM 782 CB THR A 52 3.668 6.853 0.399 1.00 0.00 C ATOM 783 OG1 THR A 52 4.846 7.236 1.095 1.00 0.00 O ATOM 784 CG2 THR A 52 2.530 6.633 1.397 1.00 0.00 C ATOM 0 H THR A 52 4.911 6.229 -2.152 1.00 0.00 H new ATOM 0 HA THR A 52 4.110 4.708 0.285 1.00 0.00 H new ATOM 0 HB THR A 52 3.386 7.641 -0.299 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.144 8.113 0.776 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.344 7.556 1.946 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.627 6.341 0.861 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.807 5.845 2.097 1.00 0.00 H new ATOM 792 N PHE A 53 2.358 3.938 -1.276 1.00 0.00 N ATOM 793 CA PHE A 53 1.163 3.525 -2.077 1.00 0.00 C ATOM 794 C PHE A 53 -0.084 4.193 -1.495 1.00 0.00 C ATOM 795 O PHE A 53 -0.234 4.280 -0.290 1.00 0.00 O ATOM 796 CB PHE A 53 1.074 2.005 -1.924 1.00 0.00 C ATOM 797 CG PHE A 53 2.202 1.352 -2.684 1.00 0.00 C ATOM 798 CD1 PHE A 53 3.427 1.111 -2.051 1.00 0.00 C ATOM 799 CD2 PHE A 53 2.021 0.983 -4.022 1.00 0.00 C ATOM 800 CE1 PHE A 53 4.472 0.501 -2.756 1.00 0.00 C ATOM 801 CE2 PHE A 53 3.064 0.373 -4.728 1.00 0.00 C ATOM 802 CZ PHE A 53 4.289 0.132 -4.095 1.00 0.00 C ATOM 0 H PHE A 53 2.839 3.179 -0.793 1.00 0.00 H new ATOM 0 HA PHE A 53 1.240 3.815 -3.125 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.126 1.732 -0.870 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.115 1.647 -2.299 1.00 0.00 H new ATOM 0 HD1 PHE A 53 3.566 1.396 -1.019 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.076 1.169 -4.510 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.418 0.315 -2.268 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.924 0.088 -5.760 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.094 -0.339 -4.640 1.00 0.00 H new ATOM 812 N THR A 54 -0.962 4.695 -2.327 1.00 0.00 N ATOM 813 CA THR A 54 -2.176 5.386 -1.784 1.00 0.00 C ATOM 814 C THR A 54 -3.486 4.860 -2.399 1.00 0.00 C ATOM 815 O THR A 54 -3.890 5.288 -3.464 1.00 0.00 O ATOM 816 CB THR A 54 -1.966 6.859 -2.152 1.00 0.00 C ATOM 817 OG1 THR A 54 -0.730 7.305 -1.612 1.00 0.00 O ATOM 818 CG2 THR A 54 -3.106 7.711 -1.585 1.00 0.00 C ATOM 0 H THR A 54 -0.895 4.659 -3.344 1.00 0.00 H new ATOM 0 HA THR A 54 -2.279 5.217 -0.712 1.00 0.00 H new ATOM 0 HB THR A 54 -1.954 6.959 -3.237 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.591 8.246 -1.847 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.947 8.756 -1.852 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.055 7.371 -1.999 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.128 7.613 -0.500 1.00 0.00 H new ATOM 826 N VAL A 55 -4.179 3.974 -1.710 1.00 0.00 N ATOM 827 CA VAL A 55 -5.484 3.475 -2.230 1.00 0.00 C ATOM 828 C VAL A 55 -6.628 4.183 -1.490 1.00 0.00 C ATOM 829 O VAL A 55 -6.420 4.816 -0.471 1.00 0.00 O ATOM 830 CB VAL A 55 -5.532 1.952 -1.986 1.00 0.00 C ATOM 831 CG1 VAL A 55 -5.591 1.642 -0.493 1.00 0.00 C ATOM 832 CG2 VAL A 55 -6.782 1.376 -2.654 1.00 0.00 C ATOM 0 H VAL A 55 -3.891 3.581 -0.814 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.591 3.681 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.630 1.507 -2.406 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.624 0.562 -0.347 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.707 2.048 -0.002 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -6.485 2.094 -0.063 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.822 0.300 -2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -7.670 1.843 -2.228 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.746 1.574 -3.725 1.00 0.00 H new ATOM 842 N THR A 56 -7.823 4.073 -1.996 1.00 0.00 N ATOM 843 CA THR A 56 -8.993 4.730 -1.348 1.00 0.00 C ATOM 844 C THR A 56 -10.291 4.087 -1.853 1.00 0.00 C ATOM 845 O THR A 56 -10.658 4.243 -3.003 1.00 0.00 O ATOM 846 CB THR A 56 -8.900 6.187 -1.805 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.695 6.760 -1.319 1.00 0.00 O ATOM 848 CG2 THR A 56 -10.094 6.987 -1.274 1.00 0.00 C ATOM 0 H THR A 56 -8.043 3.549 -2.843 1.00 0.00 H new ATOM 0 HA THR A 56 -8.993 4.636 -0.262 1.00 0.00 H new ATOM 0 HB THR A 56 -8.909 6.217 -2.895 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.214 6.100 -0.777 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.015 8.022 -1.607 1.00 0.00 H new ATOM 0 HG22 THR A 56 -11.020 6.554 -1.653 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.098 6.955 -0.184 1.00 0.00 H new ATOM 856 N GLU A 57 -10.985 3.369 -1.004 1.00 0.00 N ATOM 857 CA GLU A 57 -12.261 2.716 -1.438 1.00 0.00 C ATOM 858 C GLU A 57 -13.268 3.774 -1.897 1.00 0.00 C ATOM 859 O GLU A 57 -14.225 3.406 -2.557 1.00 0.00 O ATOM 860 CB GLU A 57 -12.784 1.981 -0.203 1.00 0.00 C ATOM 861 CG GLU A 57 -11.855 0.811 0.129 1.00 0.00 C ATOM 862 CD GLU A 57 -12.546 -0.123 1.124 1.00 0.00 C ATOM 863 OE1 GLU A 57 -13.558 -0.699 0.761 1.00 0.00 O ATOM 864 OE2 GLU A 57 -12.051 -0.246 2.232 1.00 0.00 O ATOM 865 OXT GLU A 57 -13.064 4.935 -1.580 1.00 0.00 O ATOM 0 H GLU A 57 -10.724 3.207 -0.031 1.00 0.00 H new ATOM 0 HA GLU A 57 -12.106 2.037 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.840 2.665 0.643 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -13.795 1.616 -0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -11.600 0.266 -0.780 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -10.921 1.183 0.551 1.00 0.00 H new